smiles,charges
COc1cccc(C(=O)N=c2sccn2[C@@H](C)C(=O)NC2CC2)c1,"[-0.130007, -0.242133, 0.271899, -0.228616, -0.051977, -0.1559, -0.027094, 0.604558, -0.664584, -0.600049, 0.31431, 0.076429, -0.218621, -0.026013, -0.061912, 0.050237, -0.384341, 0.526369, -0.67574, -0.392029, 0.149627, -0.260491, -0.260491, -0.242392, 0.106629, 0.106629, 0.106629, 0.132769, 0.114002, 0.118569, 0.200521, 0.155716, 0.108743, 0.138032, 0.138032, 0.138032, 0.336493, 0.084838, 0.125265, 0.125265, 0.125265, 0.125265, 0.142265]"
COC(=O)c1cccc(NC2=CC(C)(C)CC(=O)C2)c1,"[-0.130376, -0.244794, 0.604486, -0.620733, -0.066209, -0.134179, -0.078543, -0.16886, 0.240998, -0.423439, 0.230695, -0.31698, 0.270172, -0.387813, -0.387813, -0.334573, 0.581079, -0.607285, -0.336918, -0.2076, 0.113709, 0.113709, 0.113709, 0.112896, 0.116888, 0.124195, 0.334088, 0.116281, 0.11287, 0.11287, 0.11287, 0.11287, 0.11287, 0.11287, 0.131887, 0.131887, 0.149001, 0.149001, 0.134215]"
COc1cccc(OC)c1OCC(C)(C)CC(=O)[O-],"[-0.132187, -0.201391, 0.176252, -0.268528, -0.058688, -0.271811, 0.177556, -0.207875, -0.133477, 0.006527, -0.262196, 0.010893, 0.225806, -0.38232, -0.386149, -0.338089, 0.751773, -0.829144, -0.86407, 0.105691, 0.105691, 0.105691, 0.126263, 0.11084, 0.126263, 0.105691, 0.105691, 0.105691, 0.063399, 0.063399, 0.107816, 0.107816, 0.107816, 0.107816, 0.107816, 0.107816, 0.107956, 0.107956]"
COC(=O)C1CC(C(=O)N2CCCC2)[NH2+]C1c1ccccc1,"[-0.13108, -0.233166, 0.616969, -0.591542, -0.168224, -0.203937, 0.039474, 0.449435, -0.63429, -0.123922, -0.020744, -0.133094, -0.133094, -0.020744, -0.233688, 0.097032, 0.032097, -0.14537, -0.088613, -0.098478, -0.088613, -0.14537, 0.115442, 0.115442, 0.115442, 0.16684, 0.118569, 0.118569, 0.140529, 0.079762, 0.079762, 0.085177, 0.085177, 0.085177, 0.085177, 0.079762, 0.079762, 0.363496, 0.363496, 0.102343, 0.122826, 0.111729, 0.109934, 0.111729, 0.122826]"
P1(=O)(O)c2c(ccc(C)c2)Oc2c1cc(C)cc2,"[1.136869, -0.792707, -0.659442, -0.321968, 0.272842, -0.200237, -0.11391, 0.14261, -0.379572, -0.109632, -0.216052, 0.272842, -0.321968, -0.109632, 0.14261, -0.379572, -0.11391, -0.200237, 0.445105, 0.143544, 0.119926, 0.122541, 0.122541, 0.122541, 0.121887, 0.121887, 0.122541, 0.122541, 0.122541, 0.119926, 0.143544]"
CC(C)(O)CN(Cc1ccccc1)c1ncc(F)cn1,"[-0.43188, 0.427066, -0.441322, -0.676039, -0.100692, -0.143075, -0.063293, 0.07838, -0.151358, -0.092925, -0.102741, -0.091428, -0.130305, 0.46214, -0.447842, 0.029018, 0.15928, -0.152543, 0.02247, -0.426618, 0.124718, 0.122952, 0.10917, 0.11616, 0.124503, 0.104963, 0.434681, 0.072759, 0.089816, 0.082961, 0.08218, 0.109467, 0.106542, 0.10578, 0.106091, 0.108836, 0.132849, 0.13928]"
COc1ccc(C(C)COC(=O)C2CC(=O)Nc3ccccc32)cc1,"[-0.125777, -0.258759, 0.254455, -0.229687, -0.124761, 0.039336, 0.010467, -0.357391, 0.037538, -0.27612, 0.62513, -0.603317, -0.126359, -0.287869, 0.633213, -0.702235, -0.416822, 0.193784, -0.202966, -0.085375, -0.121312, -0.13297, -0.016881, -0.124761, -0.229687, 0.104582, 0.104582, 0.104582, 0.127596, 0.112657, 0.071458, 0.109353, 0.109353, 0.109353, 0.078867, 0.078867, 0.124303, 0.145492, 0.145492, 0.386096, 0.136926, 0.111216, 0.111012, 0.117089, 0.112657, 0.127596]"
N#CCCOC(c1ccccc1)c1nc2ccccc2n1CCC#N,"[-0.563303, 0.400032, -0.216678, 0.073621, -0.310677, 0.071905, 0.032522, -0.138735, -0.097251, -0.097393, -0.097251, -0.138735, 0.270376, -0.547252, 0.151996, -0.16299, -0.117933, -0.099941, -0.179814, 0.083818, -0.074023, -0.018608, -0.220127, 0.402572, -0.558144, 0.164041, 0.164041, 0.074171, 0.074171, 0.090153, 0.114519, 0.110808, 0.107562, 0.110808, 0.114519, 0.125455, 0.108817, 0.110302, 0.130279, 0.109384, 0.109384, 0.1668, 0.1668]"
Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)no1,"[-0.666731, 0.63789, -0.606402, 0.170115, 1.060861, -0.592596, -0.592596, -0.127248, -0.047676, -0.150263, 0.189025, -0.118802, -0.150263, -0.047676, -0.29522, -0.11843, 0.424963, 0.424963, 0.143519, 0.159525, 0.159525, 0.143519]"
CC(C)c1c(C(C)[NH3+])oc2c(Cl)cc(Cl)cc12,"[-0.362044, 0.120608, -0.362044, -0.09026, 0.101243, 0.182638, -0.393888, -0.46647, -0.1906, 0.123602, 0.079547, -0.086494, -0.233894, 0.161527, -0.135215, -0.199199, 0.001569, 0.11016, 0.11016, 0.11016, 0.059223, 0.11016, 0.11016, 0.11016, 0.115922, 0.133734, 0.133734, 0.133734, 0.403256, 0.403256, 0.403256, 0.160808, 0.141493]"
Cc1cc(C)c(C(=O)CSc2nnnn2CC2CCCO2)c(C)c1,"[-0.37448, 0.181494, -0.239481, 0.154007, -0.379069, -0.192033, 0.531487, -0.504818, -0.304012, 0.00566, 0.181804, -0.344439, -0.116644, -0.163853, 0.11346, -0.134776, 0.189311, -0.19139, -0.153529, 0.073204, -0.366381, 0.154373, -0.379453, -0.242875, 0.120322, 0.120322, 0.120322, 0.119651, 0.126324, 0.126324, 0.126324, 0.177842, 0.177842, 0.125964, 0.125964, 0.053876, 0.093476, 0.093476, 0.08712, 0.08712, 0.060773, 0.060773, 0.126324, 0.126324, 0.126324, 0.119651]"
ClCC(=O)N1[N][C](c2sccc2)C[C@@H]1c1occc1,"[-0.132561, -0.175148, 0.515453, -0.654601, -0.033462, -0.339361, 0.243577, -0.06935, 0.079399, -0.161492, -0.118303, -0.119588, -0.240158, 0.050848, 0.141507, -0.1565, 0.02107, -0.203053, -0.232675, 0.14795, 0.14795, 0.171269, 0.138164, 0.144286, 0.142844, 0.142844, 0.10447, 0.131537, 0.149706, 0.163378]"
Cn1ncc(I)c1C(N)=O,"[-0.250561, 0.246741, -0.348816, -0.036821, -0.084246, -0.005329, -0.071504, 0.608248, -0.661887, -0.678312, 0.130302, 0.130302, 0.130302, 0.156321, 0.367629, 0.367629]"
CC([NH3+])C(O)c1ccc2c(c1)oc(=O)n2C(C)C,"[-0.399506, 0.183229, -0.479724, 0.155465, -0.602923, 0.027267, -0.145908, -0.166944, 0.091197, 0.180824, -0.225666, -0.270035, 0.676238, -0.656979, -0.220519, 0.249622, -0.394041, -0.394041, 0.127546, 0.127546, 0.127546, 0.083349, 0.400976, 0.400976, 0.400976, 0.060701, 0.437809, 0.122905, 0.141476, 0.151378, 0.064941, 0.124053, 0.124053, 0.124053, 0.124053, 0.124053, 0.124053]"
CC(C)CNC(=S)P(=O)([O-])C(N)C(C)C,"[-0.352182, 0.098835, -0.354397, -0.027358, -0.240015, 0.105172, -0.532612, 0.940108, -0.784358, -0.752017, -0.04189, -0.645608, 0.108954, -0.348949, -0.350766, 0.086163, 0.101217, 0.09517, 0.041051, 0.101391, 0.084176, 0.114204, 0.061372, 0.068025, 0.268283, 0.061053, 0.252041, 0.279859, 0.041081, 0.065155, 0.088608, 0.095825, 0.074594, 0.103639, 0.094177]"
C=CC(C)(C)c1cc2ccc(OC)c(O)c2oc1=O,"[-0.342608, -0.072317, 0.21784, -0.386547, -0.386547, -0.12977, -0.059225, -0.034246, -0.112077, -0.228835, 0.156785, -0.197759, -0.131662, 0.11001, -0.509501, 0.141483, -0.255785, 0.587235, -0.627453, 0.136149, 0.136149, 0.098562, 0.116658, 0.116658, 0.116658, 0.116658, 0.116658, 0.116658, 0.140838, 0.125916, 0.140956, 0.110427, 0.110427, 0.110427, 0.451177]"
CC(=O)c1cccc(C(C(=O)[O-])[NH+]2CCc3ccccc3C2)c1F,"[-0.483531, 0.570032, -0.574817, -0.161949, -0.067189, -0.099536, -0.082064, -0.073637, -0.076034, 0.676683, -0.747476, -0.780433, -0.016364, -0.034257, -0.18382, 0.053778, -0.151386, -0.099018, -0.104873, -0.141214, 0.028917, -0.081875, 0.256388, -0.135817, 0.150518, 0.171815, 0.158839, 0.135062, 0.123603, 0.136731, 0.140948, 0.310223, 0.106963, 0.129038, 0.108892, 0.116975, 0.115378, 0.10653, 0.110245, 0.115878, 0.119046, 0.152806]"
COc1ccc(C(=O)[O-])cc1S(=O)(=O)CCC(N)=O,"[-0.132969, -0.199864, 0.291103, -0.231968, -0.020003, -0.092384, 0.695573, -0.825777, -0.821342, -0.047986, -0.239445, 1.162075, -0.675633, -0.675633, -0.300786, -0.24606, 0.681044, -0.708866, -0.715493, 0.114878, 0.114878, 0.114878, 0.152378, 0.122592, 0.114835, 0.156671, 0.156671, 0.136855, 0.136855, 0.391462, 0.391462]"
N1=C(c2ccccc2)NCC[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1,"[-0.562225, 0.375467, -0.011331, -0.133716, -0.088707, -0.10478, -0.089742, -0.136843, -0.41057, 0.046305, -0.219858, 0.089411, -0.035778, -0.061978, -0.049697, -0.21485, 0.173756, -0.206377, -0.079176, -0.135355, -0.085696, -0.196152, -0.04444, -0.06632, -0.011662, 0.115809, 0.106585, 0.107314, 0.108049, 0.112126, 0.32338, 0.081582, 0.067619, 0.100601, 0.119029, 0.103366, 0.336916, 0.129151, 0.118288, 0.106189, 0.071065, 0.118884, 0.10473, 0.104851, 0.10747, 0.118417, 0.085986, 0.081206, 0.137418, 0.133861, 0.08954, 0.070884]"
O=C(Nn1cnnc1)C(C(F)(F)F)C(F)(F)F,"[-0.56077, 0.60384, -0.346687, 0.145501, 0.083442, -0.343129, -0.343129, 0.083442, -0.53357, 0.808814, -0.240933, -0.240933, -0.240933, 0.808814, -0.240933, -0.240933, -0.240933, 0.382279, 0.191691, 0.191691, 0.273366]"
COc1nccc(N)c1I,"[-0.109812, -0.251592, 0.416646, -0.53766, 0.120551, -0.307819, 0.349589, -0.628145, -0.263285, -0.063716, 0.101961, 0.101961, 0.101961, 0.094464, 0.146558, 0.364167, 0.364167]"
COC(=O)C1Cc2ncn(C)c2CN1S(=O)(=O)Cc1ccccc1,"[-0.129828, -0.251478, 0.583225, -0.564325, -0.001657, -0.203989, 0.138794, -0.581894, 0.07881, 0.058024, -0.235313, 0.012254, -0.046364, -0.331896, 1.186813, -0.615567, -0.607165, -0.369357, 0.11688, -0.140265, -0.094841, -0.095307, -0.0932, -0.147139, 0.11617, 0.11617, 0.11617, 0.094355, 0.117916, 0.117916, 0.141179, 0.129956, 0.129956, 0.129956, 0.099522, 0.099522, 0.178936, 0.178936, 0.117852, 0.11102, 0.11038, 0.11102, 0.117852]"
CC1C(=O)OC(C(C)(C)C)N1C(=O)c1ccccc1,"[-0.373618, 0.048379, 0.607174, -0.580399, -0.296424, 0.225805, 0.190995, -0.386685, -0.386685, -0.386685, -0.242294, 0.537524, -0.636497, -0.057541, -0.11134, -0.087043, -0.089255, -0.087043, -0.11134, 0.130118, 0.130118, 0.130118, 0.126125, 0.078047, 0.115018, 0.115018, 0.115018, 0.115018, 0.115018, 0.115018, 0.115018, 0.115018, 0.115018, 0.126509, 0.11434, 0.111584, 0.11434, 0.126509]"
NC(=O)c1ccccc1C1C=NC(=O)c2ccccc21,"[-0.67653, 0.621384, -0.693737, -0.1055, -0.102775, -0.093969, -0.073794, -0.140156, 0.075818, -0.129185, 0.253679, -0.516322, 0.594118, -0.59612, -0.121419, -0.073047, -0.101959, -0.051315, -0.143357, 0.09235, 0.387465, 0.387465, 0.123638, 0.118334, 0.118213, 0.117187, 0.140877, 0.103045, 0.11652, 0.120412, 0.118213, 0.130467]"
N#Cc1nc2ccccc2n1C1(c2ccccc2)CC1,"[-0.410038, 0.260537, 0.256559, -0.498726, 0.163876, -0.150559, -0.102198, -0.079681, -0.17251, 0.11181, -0.109029, 0.184941, 0.01823, -0.1325, -0.09051, -0.103303, -0.09051, -0.1325, -0.261399, -0.261399, 0.132614, 0.114336, 0.119771, 0.132778, 0.105996, 0.110113, 0.109635, 0.110113, 0.105996, 0.139389, 0.139389, 0.139389, 0.139389]"
COC(CCc1ccc2c(c1)C(C)(C)C(=O)N2)(OC)OC,"[-0.113095, -0.361744, 0.596453, -0.301703, -0.140908, 0.088495, -0.144694, -0.200546, 0.175124, -0.040651, -0.182027, 0.08856, -0.365903, -0.365903, 0.556338, -0.664791, -0.412847, -0.361744, -0.113095, -0.361744, -0.113095, 0.097518, 0.097518, 0.097518, 0.110128, 0.110128, 0.081214, 0.081214, 0.115376, 0.13102, 0.121419, 0.120444, 0.120444, 0.120444, 0.120444, 0.120444, 0.120444, 0.388692, 0.097518, 0.097518, 0.097518, 0.097518, 0.097518, 0.097518]"
C#CCN(C(=O)NC1CCC([NH+](C)C)C1)C1CCCC1,"[-0.3726, -0.005371, -0.002687, -0.283194, 0.635396, -0.730345, -0.477259, 0.207819, -0.173622, -0.175725, 0.125199, 0.040158, -0.244092, -0.244092, -0.252086, 0.143752, -0.182162, -0.118482, -0.118482, -0.182162, 0.274739, 0.124311, 0.124311, 0.320503, 0.060125, 0.085243, 0.085243, 0.094694, 0.094694, 0.090539, 0.334699, 0.142012, 0.142012, 0.142012, 0.142012, 0.142012, 0.142012, 0.114668, 0.114668, 0.054591, 0.080272, 0.080272, 0.065963, 0.065963, 0.065963, 0.065963, 0.080272, 0.080272]"
CN(C)C(=O)C1C(C(=O)N(C)C)C1(c1ccccc1)c1ccccc1,"[-0.225807, -0.062716, -0.225807, 0.520153, -0.676442, -0.203657, -0.203657, 0.520153, -0.676442, -0.062716, -0.225807, -0.225807, 0.057994, 0.055567, -0.139935, -0.088008, -0.108526, -0.088008, -0.139935, 0.055567, -0.139935, -0.088008, -0.108526, -0.088008, -0.139935, 0.115623, 0.115623, 0.115623, 0.115623, 0.115623, 0.115623, 0.126946, 0.126946, 0.115623, 0.115623, 0.115623, 0.115623, 0.115623, 0.115623, 0.10524, 0.107881, 0.107195, 0.107881, 0.10524, 0.10524, 0.107881, 0.107195, 0.107881, 0.10524]"
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C(C)(C)O,"[-0.34725, -0.069322, 0.069752, -0.327091, 0.0293, -0.053413, -0.142736, -0.172656, 0.064607, 0.124505, -0.316022, 0.036305, -0.078813, -0.158808, 0.425951, -0.646925, 0.345288, -0.429498, -0.429498, -0.640692, 0.139634, 0.139634, 0.104153, 0.063872, 0.063872, 0.054117, 0.054117, 0.074904, 0.077733, 0.077733, 0.086002, 0.086002, 0.082156, 0.044136, 0.078255, 0.078255, 0.100539, 0.100539, 0.133032, 0.133032, 0.133032, 0.133032, 0.133032, 0.133032, 0.413175]"
[O-][N+](=O)c1c2c(c(C)cc1)C([NH+]1CCCC1)C(C)(C)O2,"[-0.465249, 0.619831, -0.445267, -0.057323, 0.237179, -0.139694, 0.203377, -0.406266, -0.178344, -0.0921, 0.004532, -0.019306, -0.050354, -0.141687, -0.14046, -0.033614, 0.348877, -0.443644, -0.454229, -0.251982, 0.130185, 0.151863, 0.148328, 0.131986, 0.141483, 0.14309, 0.322546, 0.127385, 0.121966, 0.101316, 0.090816, 0.08706, 0.102241, 0.113276, 0.125381, 0.151849, 0.140665, 0.1384, 0.148386, 0.142925, 0.144575]"
CC1CCCC(C)N1C(=O)CSc1nnc(C(F)(F)F)n1N,"[-0.394053, 0.181376, -0.183216, -0.114667, -0.183216, 0.181376, -0.394053, -0.201463, 0.54866, -0.661408, -0.287064, 0.001408, 0.17895, -0.327302, -0.299881, 0.014788, 0.750924, -0.242596, -0.242596, -0.242596, 0.165463, -0.577713, 0.11868, 0.11868, 0.11868, 0.055076, 0.084958, 0.084958, 0.073322, 0.073322, 0.084958, 0.084958, 0.055076, 0.11868, 0.11868, 0.11868, 0.157699, 0.157699, 0.352386, 0.352386]"
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1,"[-0.134957, -0.228453, 0.287951, -0.227156, -0.080699, -0.027313, 0.278656, -0.188085, 0.100112, 0.303042, -0.421418, -0.088172, 0.305633, -0.447153, 0.294585, -0.073298, -0.392615, -0.080699, -0.227156, 0.110561, 0.110561, 0.110561, 0.140999, 0.122483, 0.188548, 0.122483, 0.140999]"
CCOC(=O)c1cccc2c1C(=O)NC1(CCC1)N2,"[-0.369578, 0.129294, -0.310544, 0.632995, -0.625278, -0.043873, -0.175882, -0.038395, -0.217124, 0.272437, -0.207458, 0.565891, -0.674373, -0.466277, 0.419567, -0.250617, -0.113493, -0.250617, -0.432901, 0.120151, 0.120151, 0.120151, 0.075896, 0.075896, 0.12256, 0.114794, 0.135512, 0.364007, 0.101471, 0.101471, 0.074279, 0.074279, 0.101471, 0.101471, 0.352667]"
CCCSc1nnc2c(n1)OC=Nc1ccccc1-2,"[-0.319968, -0.060344, -0.145949, -0.042933, 0.332292, -0.272845, -0.15598, 0.051272, 0.402684, -0.441211, -0.268897, 0.300892, -0.418685, 0.199332, -0.160735, -0.072306, -0.09148, -0.107093, -0.033114, 0.104886, 0.104886, 0.104886, 0.077061, 0.077061, 0.104608, 0.104608, 0.143142, 0.132902, 0.120061, 0.119365, 0.111604]"
COc1ccc2cc(C(C)C(=O)NS(C)(=O)=O)ccc2c1,"[-0.128968, -0.252901, 0.263681, -0.225682, -0.114626, 0.049422, -0.204892, 0.078418, -0.09996, -0.340425, 0.616267, -0.601642, -0.599052, 1.366447, -0.576481, -0.666911, -0.666911, -0.145065, -0.151263, 0.088309, -0.295195, 0.106193, 0.106193, 0.106193, 0.131057, 0.118091, 0.118459, 0.114637, 0.120569, 0.120569, 0.120569, 0.407647, 0.225954, 0.225954, 0.225954, 0.107613, 0.114512, 0.137264]"
Cc1cccnc1C(NC(=O)c1cnc(C2CCCO2)s1)C(C)C,"[-0.372131, 0.079625, -0.101643, -0.144531, 0.080407, -0.378809, 0.151339, 0.072626, -0.412851, 0.572609, -0.667147, -0.167189, 0.054636, -0.416035, 0.153745, 0.152781, -0.175427, -0.148128, 0.079164, -0.354455, 0.081474, 0.083391, -0.362577, -0.366761, 0.12686, 0.120341, 0.127065, 0.122564, 0.125741, 0.088168, 0.06823, 0.306232, 0.14756, 0.085384, 0.097416, 0.098003, 0.093798, 0.083625, 0.063983, 0.050487, 0.056314, 0.111305, 0.104227, 0.100853, 0.107627, 0.105503, 0.114601]"
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]"
N#Cc1cccc(Cl)c1NC1CCN(C(=O)c2ccccn2)C1,"[-0.495883, 0.318781, -0.056771, -0.095937, -0.106317, -0.116171, 0.047296, -0.083795, 0.159197, -0.418332, 0.148766, -0.205111, -0.011443, -0.134159, 0.468369, -0.667987, 0.121861, -0.155956, -0.012164, -0.14223, 0.113064, -0.415549, -0.075367, 0.137513, 0.129623, 0.143219, 0.285643, 0.049189, 0.100155, 0.100155, 0.082179, 0.082179, 0.127513, 0.124638, 0.133752, 0.102179, 0.108952, 0.108952]"
CC(C)(C)OC(=O)NC1CCC(=O)N2CC[NH2+]CC12,"[-0.432939, 0.458485, -0.432939, -0.432939, -0.357387, 0.758675, -0.7179, -0.507076, 0.129766, -0.175821, -0.261828, 0.550828, -0.708233, -0.164938, -0.056259, -0.03353, -0.190197, -0.074663, 0.034656, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.125939, 0.364453, 0.079265, 0.099783, 0.099783, 0.131084, 0.131084, 0.107536, 0.107536, 0.121448, 0.121448, 0.375993, 0.375993, 0.128325, 0.128325, 0.10873]"
COc1cccc(Cn2c(O)nn(-c3ccccc3)c2=O)c1,"[-0.129346, -0.247347, 0.272663, -0.246918, -0.057645, -0.188034, 0.092349, -0.038195, -0.229659, 0.538294, -0.479554, -0.528146, -0.043243, 0.17778, -0.184283, -0.081517, -0.120389, -0.081517, -0.184283, 0.558947, -0.623098, -0.271888, 0.105563, 0.105563, 0.105563, 0.130236, 0.112647, 0.108471, 0.1136, 0.1136, 0.497543, 0.119949, 0.113224, 0.107783, 0.113224, 0.119949, 0.128117]"
COC(=O)CSc1sc(C(=O)OC)c(N)c1NC(C)=O,"[-0.124017, -0.256753, 0.675806, -0.591092, -0.338471, -0.008, -0.085699, 0.057847, -0.321306, 0.60844, -0.661177, -0.236493, -0.125824, 0.2625, -0.589254, 0.081384, -0.413408, 0.673683, -0.496449, -0.723792, 0.113437, 0.113437, 0.113437, 0.178259, 0.178259, 0.110128, 0.110128, 0.110128, 0.3602, 0.3602, 0.375201, 0.163087, 0.163087, 0.163087]"
NC(=[NH2+])c1cccnc1Oc1cccc(Cl)c1Cl,"[-0.619895, 0.581328, -0.60416, -0.194312, -0.015466, -0.17063, 0.142484, -0.434632, 0.396823, -0.258495, 0.208815, -0.188882, -0.051027, -0.1534, 0.108219, -0.103062, -0.022512, -0.043669, 0.415034, 0.415034, 0.380832, 0.380832, 0.144717, 0.141001, 0.114168, 0.155769, 0.12965, 0.145434]"
COc1ccccc1-c1n[nH]c(NC(=O)c2cnn(C(C)(C)C)c2)n1,"[-0.130145, -0.235137, 0.241469, -0.241068, -0.056546, -0.138329, -0.095661, -0.107508, 0.332142, -0.41117, -0.188893, 0.505089, -0.469658, 0.596384, -0.63663, -0.199563, 0.008765, -0.361758, 0.136512, 0.329475, -0.414097, -0.414097, -0.414097, -0.061496, -0.60199, 0.108138, 0.108138, 0.108138, 0.132766, 0.113252, 0.110817, 0.115038, 0.387582, 0.388928, 0.138094, 0.126647, 0.126647, 0.126647, 0.126647, 0.126647, 0.126647, 0.126647, 0.126647, 0.126647, 0.177292]"
Nc1ncnc2c1=C(c1cccc(OCc3ccccc3)c1)CN=2,"[-0.581098, 0.524708, -0.599907, 0.350579, -0.613517, 0.410592, -0.206321, 0.128282, 0.063984, -0.180972, -0.049912, -0.231197, 0.27564, -0.277244, 0.024465, 0.056464, -0.146788, -0.095875, -0.100926, -0.095875, -0.146788, -0.249491, -0.053892, -0.58937, 0.378967, 0.378967, 0.091327, 0.117838, 0.118602, 0.13617, 0.082591, 0.082591, 0.11612, 0.109023, 0.108354, 0.109023, 0.11612, 0.144347, 0.147207, 0.147207]"
Cc1cc2n(Cc3ccc(F)c(F)c3F)c3cc(N)ccc3n2n1,"[-0.384543, 0.273317, -0.39924, 0.199829, -0.142454, -0.035828, -0.051017, -0.096092, -0.21943, 0.201427, -0.132261, 0.057062, -0.109659, 0.1489, -0.120567, 0.112858, -0.316055, 0.30854, -0.713053, -0.245262, -0.142852, 0.026845, 0.103902, -0.517039, 0.128138, 0.130939, 0.128765, 0.169776, 0.108302, 0.116132, 0.124663, 0.160068, 0.155666, 0.356041, 0.35674, 0.128688, 0.128754]"
CC(C)(C)c1nn(-c2ccncc2)c(Cl)c1C(=O)[O-],"[-0.378083, 0.224327, -0.378083, -0.378083, 0.161597, -0.368067, 0.070839, 0.204244, -0.220946, 0.124488, -0.435406, 0.124488, -0.220946, 0.132527, -0.037513, -0.263121, 0.741124, -0.814872, -0.800357, 0.111528, 0.111528, 0.111528, 0.111528, 0.111528, 0.111528, 0.111528, 0.111528, 0.111528, 0.151754, 0.10229, 0.10229, 0.151754]"
O=C1O[C@@]23C(=C1)C[C@H](OC)[C@@H]([N@H+]1[C@@H]2CCCC1)C3,"[-0.614325, 0.651338, -0.329614, 0.207556, 0.138853, -0.356176, -0.250239, 0.157111, -0.302608, -0.134591, 0.044729, -0.022979, 0.042763, -0.16154, -0.127406, -0.149357, -0.039415, -0.274974, 0.203458, 0.133889, 0.155681, 0.087135, 0.093456, 0.110496, 0.091653, 0.124314, 0.338577, 0.119159, 0.09118, 0.10128, 0.078563, 0.088138, 0.098935, 0.091766, 0.110695, 0.120653, 0.141562, 0.140282]"
Cn1c(CO)nnc1Sc1cc(C#N)c2cc(Cl)ccc2n1,"[-0.2277, -0.007638, 0.242827, 0.052073, -0.594903, -0.369399, -0.355827, 0.206599, -0.067037, 0.241206, -0.170862, 0.063348, 0.316792, -0.451922, 0.033854, -0.202187, 0.175694, -0.113038, -0.130344, -0.123889, 0.215686, -0.383628, 0.13761, 0.13761, 0.13761, 0.095802, 0.095802, 0.423218, 0.1767, 0.150707, 0.154043, 0.141193]"
O=C(OCc1ccccc1)C[C@H]1OO[C@H](/C=C\C(=O)C)CC1,"[-0.604023, 0.674921, -0.298709, 0.024545, 0.05736, -0.145353, -0.094536, -0.101114, -0.094536, -0.145353, -0.353171, 0.19041, -0.204455, -0.21243, 0.161466, -0.067217, -0.259178, 0.593893, -0.569896, -0.488812, -0.189929, -0.199399, 0.089727, 0.089727, 0.116059, 0.108981, 0.106494, 0.108981, 0.116059, 0.155015, 0.155015, 0.054226, 0.060934, 0.128598, 0.152113, 0.159262, 0.159262, 0.159262, 0.100662, 0.100662, 0.10224, 0.10224]"
O=C(c1ccncc1)c1cc(F)c2c(c1)CCCCO2,"[-0.547557, 0.436605, 0.030691, -0.159432, 0.112768, -0.413338, 0.112768, -0.159432, -0.043565, -0.231354, 0.19757, -0.144343, 0.117123, 0.02521, -0.150678, -0.160892, -0.109761, -0.173523, 0.075318, -0.244017, 0.141816, 0.100737, 0.100737, 0.141816, 0.154684, 0.121627, 0.095884, 0.095884, 0.076431, 0.076431, 0.086846, 0.086846, 0.075049, 0.075049]"
N#CC1C2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21,"[-0.556256, 0.381371, -0.108411, -0.093466, -0.093466, 0.116621, -0.150435, -0.150435, 0.116621, -0.186836, 0.58052, -0.551945, -0.264287, 0.220528, -0.187813, -0.080201, -0.110311, -0.080201, -0.187813, 0.58052, -0.551945, -0.186836, 0.156542, 0.135855, 0.135855, 0.117153, 0.143876, 0.143876, 0.117153, 0.127348, 0.114209, 0.111057, 0.114209, 0.127348]"
CN(c1ccccc1)C(CC(=O)[O-])c1cccs1,"[-0.225796, -0.209442, 0.178443, -0.198324, -0.08693, -0.140921, -0.08693, -0.198324, 0.114634, -0.340981, 0.741965, -0.858821, -0.817225, -0.024613, -0.168827, -0.116625, -0.204326, 0.056098, 0.101988, 0.101988, 0.101988, 0.117526, 0.105768, 0.104358, 0.105768, 0.117526, 0.072974, 0.121712, 0.121712, 0.127504, 0.125789, 0.16034]"
S1c2c(cccc2)-c2c3c(nc(N4CC[NH+](C)CC4)c2C1)cccc3,"[-0.110923, 0.034117, 0.012329, -0.111699, -0.107451, -0.077048, -0.143092, 0.02682, -0.007476, 0.209177, -0.468561, 0.302343, -0.247792, -0.051016, -0.079679, 0.09143, -0.261388, -0.07466, -0.055145, -0.04345, -0.171081, -0.174051, -0.08108, -0.098868, -0.126127, 0.115915, 0.112839, 0.115629, 0.123457, 0.079352, 0.11254, 0.121822, 0.130001, 0.330756, 0.148321, 0.142489, 0.141911, 0.116891, 0.128413, 0.112224, 0.06689, 0.121031, 0.135485, 0.121829, 0.11431, 0.113607, 0.108659]"
O(Cc1ccccc1)CC/N=C/c1c(C)nn(C)c1,"[-0.324722, 0.028014, 0.064393, -0.153225, -0.094567, -0.112397, -0.094567, -0.153225, 0.036956, -0.024763, -0.407957, 0.145826, -0.145759, 0.236488, -0.388519, -0.486748, 0.219841, -0.256709, -0.081624, 0.067183, 0.067183, 0.110112, 0.106157, 0.106693, 0.106157, 0.110112, 0.057759, 0.057759, 0.079107, 0.079107, 0.08602, 0.135447, 0.135447, 0.135447, 0.135021, 0.135021, 0.135021, 0.148516]"
Clc1ccc([S+](O)c2nc(C)nc(COC)c2)cc1,"[-0.110911, 0.191216, -0.143768, -0.059151, -0.083813, 0.64675, -0.499222, 0.170405, -0.427216, 0.52567, -0.450899, -0.46948, 0.320188, -0.012978, -0.279153, -0.132381, -0.222524, -0.057752, -0.140725, 0.156733, 0.156413, 0.509744, 0.148783, 0.151597, 0.16205, 0.098949, 0.086176, 0.092139, 0.092499, 0.10864, 0.167816, 0.145062, 0.15914]"
COC(=O)C1CSc2ccc(Cl)cc2C1=O,"[-0.128854, -0.254136, 0.637083, -0.588207, -0.244932, -0.158395, -0.055069, 0.053073, -0.120897, -0.108082, 0.142715, -0.136032, -0.141063, -0.072865, 0.481126, -0.513839, 0.116102, 0.116102, 0.116102, 0.165519, 0.13593, 0.13593, 0.140889, 0.147148, 0.134652]"
Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccccc1,"[-0.230214, 0.043841, 0.090434, -0.379146, -0.38866, 0.200814, -0.03724, -0.215278, 0.395854, -0.427573, -0.427573, -0.592395, 1.217599, -0.657737, -0.657737, -0.125223, -0.078932, -0.088267, -0.059248, -0.088267, -0.078932, 0.134381, 0.134381, 0.134381, 0.172117, 0.122761, 0.122761, 0.127772, 0.127772, 0.127772, 0.127772, 0.127772, 0.127772, 0.365275, 0.130074, 0.125446, 0.120153, 0.125446, 0.130074]"
CC(=O)OSC1OCC(C)C(OC(C)=O)C1OC(C)=O,"[-0.50704, 0.738401, -0.616898, -0.303501, 0.027972, 0.090079, -0.317792, 0.033731, -0.017826, -0.358117, 0.128312, -0.30882, 0.725894, -0.512372, -0.628346, 0.078693, -0.306036, 0.723091, -0.512849, -0.604194, 0.174747, 0.174747, 0.174747, 0.124521, 0.079209, 0.079209, 0.085394, 0.115931, 0.115931, 0.115931, 0.079266, 0.172106, 0.172106, 0.172106, 0.095349, 0.172106, 0.172106, 0.172106]"
[O-][N+](=O)c1c(C(=O)N2c3c(cccc3)C2=O)cccc1,"[-0.399008, 0.591972, -0.391609, 0.0263, -0.062983, 0.556004, -0.616382, -0.284445, 0.17847, -0.146535, -0.028262, -0.125492, -0.026679, -0.177546, 0.564304, -0.443432, -0.103083, -0.039955, -0.068522, -0.101361, 0.139141, 0.12345, 0.123936, 0.135062, 0.154498, 0.135324, 0.13584, 0.150992]"
CC(C)C(C[NH+](C)C)NS(=O)(=O)c1ccnc(N)c1,"[-0.364126, 0.068099, -0.36643, 0.115082, -0.107124, 0.081095, -0.235629, -0.244049, -0.56225, 1.199531, -0.643132, -0.601427, -0.041378, -0.201906, 0.134696, -0.504947, 0.47877, -0.710413, -0.250434, 0.108946, 0.111599, 0.102818, 0.060253, 0.118764, 0.111503, 0.11643, 0.071757, 0.132778, 0.117474, 0.347419, 0.147368, 0.129692, 0.129742, 0.144661, 0.148986, 0.142388, 0.345486, 0.135999, 0.1043, 0.387285, 0.369226, 0.1711]"
CS(=O)(=O)c1cccnc1C1CCC[NH+](Cc2ccsc2)C1,"[-0.55494, 1.20462, -0.664565, -0.664565, -0.217684, -0.010922, -0.140148, 0.127891, -0.369119, 0.261905, -0.081499, -0.152258, -0.145968, -0.031924, -0.005182, -0.0813, 0.057827, -0.17618, -0.191282, 0.107571, -0.249542, -0.065979, 0.211277, 0.211277, 0.211277, 0.137802, 0.145238, 0.110901, 0.105191, 0.086407, 0.086407, 0.101502, 0.101502, 0.108511, 0.108511, 0.332068, 0.134279, 0.134279, 0.147208, 0.165159, 0.188327, 0.108057, 0.108057]"
O=C(N)c1ncc(NCC2([NH3+])CC2)cc1Nc1nc(C)cc(C)c1,"[-0.725018, 0.615674, -0.655943, -0.039755, -0.405908, -0.047522, 0.221406, -0.356984, -0.073405, 0.270004, -0.495312, -0.288934, -0.2832, -0.292022, 0.209186, -0.397559, 0.402384, -0.509567, 0.345635, -0.40671, -0.31147, 0.23496, -0.381408, -0.325952, 0.390796, 0.391048, 0.099496, 0.327895, 0.101763, 0.104674, 0.41664, 0.396641, 0.414894, 0.140705, 0.138286, 0.124958, 0.141364, 0.148217, 0.316004, 0.131448, 0.131306, 0.122303, 0.130981, 0.125422, 0.124603, 0.127919, 0.150058]"
O=C1CC2Sc3ccccc3N=C2N1Cc1ccccc1,"[-0.595354, 0.571339, -0.295162, -0.062747, -0.082128, -0.024638, -0.12953, -0.105163, -0.098297, -0.167816, 0.185978, -0.474763, 0.338644, -0.176316, -0.042993, 0.072316, -0.143923, -0.096803, -0.100517, -0.096803, -0.143923, 0.161608, 0.161608, 0.132534, 0.120537, 0.113288, 0.110503, 0.128214, 0.102696, 0.102696, 0.105629, 0.109501, 0.104656, 0.109501, 0.105629]"
O=C(OCC)c1nnn(-c2ccccc2)c1[C@H](O)[C@@H](O)[C@@H](O)C,"[-0.574833, 0.613227, -0.281559, 0.127463, -0.373398, -0.072712, -0.262598, -0.138255, 0.087726, 0.11614, -0.158419, -0.073463, -0.086302, -0.073463, -0.158419, 0.06884, 0.134159, -0.576035, 0.11206, -0.587526, 0.236851, -0.606227, -0.406797, 0.083545, 0.083545, 0.123839, 0.123839, 0.123839, 0.149864, 0.123836, 0.1216, 0.123836, 0.149864, 0.088733, 0.350097, 0.063906, 0.429227, 0.064036, 0.362035, 0.122633, 0.122633, 0.122633]"
COc1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1,"[-0.127019, -0.25424, 0.274827, -0.259344, -0.058237, -0.193417, 0.111528, 0.030053, -0.313571, 0.655298, -0.632629, -0.434575, 0.313917, -0.225765, 0.554627, -0.685641, -0.609639, 0.33289, 0.067198, -0.362994, -0.096881, -0.13985, -0.004217, -0.047489, -0.285975, 0.112034, 0.101158, 0.101946, 0.129971, 0.109351, 0.109467, 0.093231, 0.148598, 0.151402, 0.38114, 0.130242, 0.124631, 0.123307, 0.14119, 0.145761, 0.151139, 0.136577]"
CCC1[NH2+]C(C(=O)OC)Cc2c1[nH]c1ccccc21,"[-0.332626, -0.127484, 0.104703, -0.246951, 0.000204, 0.588209, -0.565534, -0.23078, -0.134046, -0.175157, -0.093884, 0.08025, -0.318388, 0.169812, -0.200339, -0.115553, -0.140624, -0.141301, -0.039368, 0.113648, 0.113648, 0.113648, 0.095008, 0.095008, 0.118462, 0.36765, 0.36765, 0.162744, 0.118878, 0.118878, 0.118878, 0.112757, 0.112757, 0.343572, 0.127283, 0.103729, 0.101655, 0.113003]"
CNc1ccc(OC2CC2)c(I)n1,"[-0.16567, -0.440852, 0.38188, -0.211408, -0.124203, 0.163774, -0.272702, 0.167991, -0.26826, -0.26826, 0.120927, -0.101832, -0.462701, 0.097371, 0.097371, 0.097371, 0.310397, 0.147332, 0.145302, 0.080817, 0.126339, 0.126339, 0.126339, 0.126339]"
CC(C)(c1cc(Br)cs1)[NH+]1CC[NH2+]CC1,"[-0.439464, 0.300796, -0.425582, -0.081299, -0.187445, 0.09771, -0.103293, -0.239727, 0.124403, -0.074375, -0.085097, -0.039812, -0.192995, -0.041177, -0.086039, 0.145474, 0.147987, 0.153196, 0.144938, 0.152885, 0.149122, 0.162161, 0.196242, 0.315669, 0.156401, 0.129189, 0.142434, 0.135669, 0.381069, 0.376685, 0.13887, 0.13941, 0.152173, 0.153821]"
Cc1nn2c(=O)c(C)n[nH]c2c1C(=O)c1ccccc1,"[-0.396636, 0.325464, -0.411083, 0.017136, 0.447177, -0.556594, 0.139263, -0.391906, -0.190548, -0.133569, 0.280877, -0.305843, 0.468283, -0.553911, -0.031539, -0.122559, -0.087086, -0.097537, -0.087086, -0.122559, 0.143655, 0.143655, 0.143655, 0.144628, 0.144628, 0.144628, 0.366132, 0.120334, 0.1136, 0.111407, 0.1136, 0.120334]"
CCC([NH2+]C)c1nc(Cc2ccccc2Br)no1,"[-0.324211, -0.128498, 0.035508, -0.156488, -0.206766, 0.367791, -0.497652, 0.376469, -0.24375, 0.074753, -0.138085, -0.092999, -0.083305, -0.139402, 0.054355, -0.126459, -0.307365, -0.077626, 0.112194, 0.112194, 0.112194, 0.102712, 0.102712, 0.150807, 0.362421, 0.362421, 0.143213, 0.143213, 0.143213, 0.140393, 0.140393, 0.121662, 0.114931, 0.119582, 0.129474]"
Cc1ccn2c(NC(=O)C(c3ccccc3)[NH+]3CCCC3)nnc2c1,"[-0.379316, 0.209784, -0.203518, 0.027844, -0.05811, 0.390517, -0.445828, 0.562673, -0.57739, -0.086962, 0.039833, -0.138294, -0.086555, -0.091787, -0.086555, -0.138294, -0.013372, -0.033002, -0.131503, -0.131503, -0.033002, -0.377088, -0.42038, 0.305929, -0.263317, 0.131293, 0.131293, 0.131293, 0.153497, 0.145383, 0.386516, 0.166497, 0.131192, 0.111502, 0.111395, 0.111502, 0.131192, 0.321978, 0.116837, 0.116837, 0.089941, 0.089941, 0.089941, 0.089941, 0.116837, 0.116837, 0.167544]"
[NH3+]CCc1cc(I)[nH]c(=O)c1,"[-0.453956, 0.053384, -0.213275, 0.226336, -0.297498, 0.215626, -0.04264, -0.339534, 0.592748, -0.732246, -0.362479, 0.401839, 0.401839, 0.401839, 0.102112, 0.102112, 0.124661, 0.124661, 0.159524, 0.377548, 0.157402]"
COC(Cn1cc(CO)c2cccc(Cl)c12)OC,"[-0.123292, -0.325576, 0.334867, -0.150801, 0.026123, -0.099782, -0.106735, 0.118173, -0.652966, -0.011366, -0.14249, -0.102654, -0.187013, 0.073407, -0.115982, 0.03917, -0.325576, -0.123292, 0.098665, 0.098665, 0.098665, 0.046345, 0.101931, 0.101931, 0.134911, 0.062045, 0.062045, 0.426462, 0.112039, 0.107672, 0.128417, 0.098665, 0.098665, 0.098665]"
O=C(c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(C(=O)C)=C1O)O2)C,"[-0.623892, 0.581467, -0.299146, 0.23964, -0.21741, 0.306665, -0.474988, -0.151646, -0.359646, 0.303099, -0.465254, 0.038035, -0.363377, 0.27261, -0.390408, 0.51258, -0.577809, -0.395686, 0.565376, -0.562729, -0.458152, 0.402674, -0.414198, -0.20075, -0.46609, 0.444193, 0.13521, 0.13521, 0.13521, 0.448957, 0.135668, 0.135668, 0.135668, 0.186795, 0.150033, 0.150033, 0.150033, 0.417748, 0.146203, 0.146203, 0.146203]"
Clc1sc(N)nc1-c1oc(P([O-])([O-])=O)cc1,"[-0.060601, -0.051699, -0.048674, 0.41088, -0.634804, -0.502109, 0.080825, 0.149785, -0.151077, -0.044254, 1.297372, -1.011101, -1.011101, -1.003821, -0.217399, -0.225796, 0.37071, 0.37071, 0.142996, 0.139161]"
Cn1cc(C(O)C(=O)N2CCNCC2)c2ccccc12,"[-0.221684, 0.025963, -0.087656, -0.141912, 0.13082, -0.619731, 0.458163, -0.639299, -0.168256, -0.048826, -0.009776, -0.493141, -0.009776, -0.048826, -0.026731, -0.139324, -0.130958, -0.11426, -0.187129, 0.103142, 0.12071, 0.12071, 0.12071, 0.141756, 0.094192, 0.416114, 0.082145, 0.082145, 0.076608, 0.076608, 0.275737, 0.076608, 0.076608, 0.082145, 0.082145, 0.111605, 0.105487, 0.106989, 0.120175]"
CC(=O)Nc1ccc(Br)c(Cl)c1C,"[-0.492373, 0.685221, -0.713217, -0.417171, 0.186191, -0.183252, -0.117038, 0.030616, -0.118632, 0.051694, -0.094851, 0.0331, -0.3659, 0.166125, 0.166125, 0.166125, 0.343384, 0.138937, 0.139404, 0.131838, 0.131838, 0.131838]"
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCOC(C2CCCO2)C1,"[-0.681554, 0.527651, -0.242108, -0.002301, -0.236347, 0.2094, 0.109255, -0.187933, -0.198358, 0.046585, -0.145202, -0.332084, 0.549977, -0.701429, -0.133812, -0.06556, 0.048457, -0.357383, 0.11699, 0.133649, -0.185441, -0.148002, 0.075793, -0.387368, -0.097149, 0.14467, 0.148977, 0.167057, 0.157756, 0.146753, 0.367166, 0.08711, 0.08711, 0.083009, 0.083009, 0.069908, 0.060516, 0.094871, 0.094871, 0.084608, 0.084608, 0.056832, 0.056832, 0.104303, 0.104303]"
C#CC[NH+](CC#CC)CC(O)COc1ccc(F)cc1,"[-0.346126, -0.008589, -0.031894, 0.006804, 0.002542, -0.203298, -0.003917, -0.296106, -0.108586, 0.195887, -0.572453, -0.01097, -0.261589, 0.241576, -0.199551, -0.206899, 0.265817, -0.178321, -0.206899, -0.199551, 0.282008, 0.14192, 0.14192, 0.340609, 0.152121, 0.152121, 0.14281, 0.14281, 0.14281, 0.129727, 0.129727, 0.057317, 0.426842, 0.088202, 0.088202, 0.137399, 0.14409, 0.14409, 0.137399]"
Nc1oc(-c2ccccc2Br)nc1C(=O)[O-],"[-0.647917, 0.443871, -0.251235, 0.329889, -0.047724, -0.104115, -0.097776, -0.074214, -0.143244, 0.091886, -0.12915, -0.464816, -0.187588, 0.685902, -0.82616, -0.843572, 0.381785, 0.381785, 0.127685, 0.119443, 0.121288, 0.133979]"
C[N+]1=C(c2n[nH]c(SCc3ccccc3)c2C#N)CCC1,"[-0.266766, 0.131793, 0.250753, 0.063076, -0.206536, -0.070702, 0.123298, -0.073875, -0.185043, 0.104565, -0.148447, -0.090798, -0.100142, -0.090798, -0.148447, -0.112173, 0.326908, -0.464332, -0.21993, -0.124695, -0.06302, 0.146337, 0.146337, 0.146337, 0.39169, 0.124649, 0.124649, 0.115474, 0.108527, 0.107442, 0.108527, 0.115474, 0.144738, 0.144738, 0.101808, 0.101808, 0.118386, 0.118386]"
CCCC(c1cccs1)n1cnc2sc3c(c2c1=O)CC[NH2+]C3,"[-0.325329, -0.064639, -0.184509, 0.090298, -0.042355, -0.158235, -0.117091, -0.191683, 0.055796, -0.141082, 0.231715, -0.454125, 0.180584, 0.056859, -0.05333, 0.048868, -0.19574, 0.512316, -0.604842, -0.180791, -0.0026, -0.185334, -0.034503, 0.100753, 0.100753, 0.100753, 0.068317, 0.068317, 0.095936, 0.095936, 0.088634, 0.139307, 0.132877, 0.164978, 0.124422, 0.111785, 0.111785, 0.111338, 0.111338, 0.377127, 0.377127, 0.139134, 0.139134]"
CC([NH3+])c1nc(Cc2ccccc2)c2sc3ccccc3n12,"[-0.40162, 0.175219, -0.463987, 0.209607, -0.523559, 0.148336, -0.211298, 0.113398, -0.160995, -0.092167, -0.116287, -0.092167, -0.160995, -0.020197, 0.037087, -0.015178, -0.119213, -0.093431, -0.078782, -0.182562, 0.137412, -0.065838, 0.136052, 0.136052, 0.136052, 0.120703, 0.392737, 0.392737, 0.392737, 0.111293, 0.111293, 0.104839, 0.105858, 0.103421, 0.105858, 0.104839, 0.139513, 0.118905, 0.121099, 0.143231]"
CNC(=O)N(CC(F)(F)F)c1ccc(OC)cc1,"[-0.150495, -0.400913, 0.63458, -0.697916, -0.234951, -0.232242, 0.771109, -0.249437, -0.259265, -0.263095, 0.153113, -0.1511, -0.205307, 0.252567, -0.253736, -0.129514, -0.2244, -0.152346, 0.091383, 0.097713, 0.116206, 0.350114, 0.135186, 0.169335, 0.125059, 0.132203, 0.113461, 0.102274, 0.102449, 0.131445, 0.126519]"
Cn1c(N)c(N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O,"[-0.214232, -0.147908, 0.367849, -0.622415, -0.242755, -0.165735, -0.048482, -0.040448, -0.214273, 0.160608, -0.175566, -0.22184, 0.264897, -0.181594, -0.223774, -0.177626, -0.054692, -0.038767, 0.458661, -0.624668, -0.183953, -0.197895, 0.594439, -0.670629, 0.131108, 0.131719, 0.126027, 0.365357, 0.379229, 0.062161, 0.076927, 0.091543, 0.064775, 0.126007, 0.143492, 0.142962, 0.11859, 0.078685, 0.060289, 0.059485, 0.089061, 0.119568, 0.118047, 0.115766]"
[O-]C(=O)C1=NN(C(=O)C(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.794242, 0.672608, -0.780801, 0.128532, -0.297403, -0.050203, 0.499733, -0.60118, -0.102084, -0.086023, -0.32907, -0.08962, -0.32477, 0.183596, -0.47017, 0.657808, -0.670846, -0.484985, 0.151901, -0.454783, -0.2569, 0.078876, 0.067981, 0.080698, 0.109789, 0.100941, 0.102758, 0.072599, 0.069043, 0.104091, 0.104442, 0.10033, 0.087559, 0.362414, 0.148822, 0.160563, 0.165169, 0.119157, 0.404243, 0.364571, 0.396366, 0.141058, 0.157431]"
N#Cc1ccc2c(c1)OC(F)(Cl)C(F)(Cl)O2,"[-0.510515, 0.326591, 0.040176, -0.101099, -0.153591, 0.165369, 0.148047, -0.170358, -0.256898, 0.404053, -0.150486, -0.130321, 0.403995, -0.150486, -0.130321, -0.25123, 0.15175, 0.176247, 0.189079]"
Clc1c(C(=[NH2+])N)cccc1-c1noc(-c2cc(C(=[NH2+])N)ccc2)c1,"[-0.097405, 0.096441, -0.091007, 0.560364, -0.624745, -0.619879, -0.08898, -0.087329, -0.094158, -0.003905, 0.195326, -0.316236, -0.05359, 0.208567, 0.023872, -0.133514, -0.038868, 0.545744, -0.635694, -0.632515, -0.102471, -0.079687, -0.098963, -0.309922, 0.412953, 0.41951, 0.412221, 0.421005, 0.145874, 0.129575, 0.141191, 0.135817, 0.424685, 0.410296, 0.403219, 0.426152, 0.135528, 0.126887, 0.136565, 0.197077]"
CC(C)(C)n1nnnc1C[NH+](Cc1ccco1)CC1CCCO1,"[-0.428549, 0.357255, -0.428549, -0.428549, 0.036249, -0.1353, -0.146331, -0.307651, 0.252054, -0.137645, 0.024371, -0.129131, 0.174989, -0.216819, -0.201679, 0.03049, -0.168878, -0.145102, 0.187659, -0.181705, -0.152282, 0.075173, -0.341407, 0.135623, 0.135623, 0.135623, 0.135623, 0.135623, 0.135623, 0.135623, 0.135623, 0.135623, 0.169876, 0.169876, 0.307254, 0.152244, 0.152244, 0.165768, 0.152065, 0.138972, 0.126765, 0.126765, 0.035285, 0.099654, 0.099654, 0.086371, 0.086371, 0.060784, 0.060784]"
O=C1NC23NC(=O)NC2(N1)c1ccccc1-c1ccccc13,"[-0.740555, 0.733252, -0.543333, 0.311801, -0.543333, 0.733252, -0.740555, -0.543333, 0.311801, -0.543333, -0.040863, -0.123365, -0.094494, -0.096055, -0.135756, 0.027359, 0.027359, -0.135756, -0.096055, -0.094494, -0.123365, -0.040863, 0.383999, 0.383999, 0.383999, 0.383999, 0.133685, 0.112019, 0.111282, 0.120358, 0.120358, 0.111282, 0.112019, 0.133685]"
O=C(OC)C[C@@H]1[C@@H]2[C@@](C)([C@@H](O)C1)CC[C@@H]1c3c(cc(O)cc3)CC[C@@H]21,"[-0.638194, 0.668433, -0.250999, -0.132526, -0.336298, 0.034096, -0.083174, 0.094072, -0.36627, 0.234409, -0.640205, -0.250425, -0.17584, -0.15201, -0.025142, -0.020563, 0.085761, -0.305538, 0.328562, -0.578856, -0.270653, -0.121836, -0.156936, -0.150821, -0.024103, 0.112832, 0.112832, 0.112832, 0.12576, 0.12576, 0.056223, 0.063104, 0.107231, 0.107231, 0.107231, 0.02481, 0.429451, 0.090237, 0.090237, 0.072949, 0.072949, 0.074464, 0.074464, 0.058281, 0.128003, 0.460059, 0.136468, 0.105347, 0.083873, 0.083873, 0.076722, 0.076722, 0.065111]"
CN(C)c1ccc(C=C2CCCN=C2c2cccnc2)cc1,"[-0.225098, -0.128039, -0.227857, 0.175465, -0.211423, -0.118739, 0.071867, -0.145535, 0.008491, -0.149201, -0.148636, 0.020519, -0.462233, 0.214808, -0.022058, -0.067549, -0.133699, 0.106858, -0.423767, 0.073279, -0.123484, -0.209018, 0.105569, 0.0926, 0.113773, 0.0937, 0.113551, 0.106996, 0.118875, 0.110308, 0.102002, 0.090613, 0.083072, 0.080115, 0.08566, 0.073829, 0.079141, 0.130113, 0.129802, 0.092126, 0.094669, 0.111655, 0.11688]"
Cc1ccc(-c2nc3c(Cc4ccco4)c(N)nn3c(N)c2C#N)o1,"[-0.411106, 0.316411, -0.280848, -0.190491, 0.117727, 0.217955, -0.487033, 0.256299, -0.191289, -0.181959, 0.219016, -0.264879, -0.203823, -0.007266, -0.171192, 0.376931, -0.672807, -0.498112, 0.02622, 0.412492, -0.612961, -0.261198, 0.354086, -0.56509, -0.224, 0.140428, 0.140428, 0.140428, 0.164075, 0.157357, 0.11862, 0.11862, 0.156457, 0.147133, 0.132669, 0.356491, 0.356491, 0.398859, 0.398859]"
O=C(OCCc1cccc2nccn12)Oc1ccccc1,"[-0.644212, 0.800695, -0.310075, 0.081369, -0.224771, 0.196303, -0.221483, -0.056446, -0.210334, 0.308283, -0.598885, 0.012691, -0.144727, -0.011707, -0.328369, 0.256164, -0.202625, -0.070525, -0.115256, -0.070525, -0.202625, 0.091092, 0.091092, 0.12381, 0.12381, 0.140334, 0.124728, 0.147108, 0.131989, 0.15227, 0.145019, 0.11369, 0.113409, 0.11369, 0.145019]"
S(=O)(=O)(n1ncc2c1ccc1nc(N)nc(N)c21)N(CC)CC,"[1.179707, -0.546157, -0.546157, -0.101228, -0.317299, -0.022107, -0.028158, 0.125428, -0.133203, -0.14971, 0.269594, -0.679026, 0.628039, -0.725549, -0.66052, 0.491501, -0.633117, -0.174179, -0.304465, 0.03787, -0.359065, 0.03787, -0.359065, 0.155302, 0.138906, 0.1262, 0.380062, 0.380062, 0.375676, 0.375676, 0.086592, 0.086592, 0.115124, 0.115124, 0.115124, 0.086592, 0.086592, 0.115124, 0.115124, 0.115124]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1n1c2ncnc(N)c2c([C@H](OC)C)c1,"[-0.349482, 0.112812, 0.080871, -0.637912, 0.112812, -0.572694, 0.109603, -0.580546, 0.225406, -0.127048, 0.317306, -0.559512, 0.285765, -0.602336, 0.489237, -0.643815, -0.236989, -0.035149, 0.228119, -0.310738, -0.13444, -0.409049, -0.130152, 0.085263, 0.068897, 0.068897, 0.440576, 0.085263, 0.357776, 0.094326, 0.406747, 0.0789, 0.082948, 0.377462, 0.377462, 0.056413, 0.094343, 0.094343, 0.094343, 0.122533, 0.122533, 0.122533, 0.136373]"
S(=O)(=O)(N[NH2+]SC(=O)OC)c1ccc(C)cc1,"[1.162769, -0.567291, -0.573117, -0.444797, -0.076479, 0.104822, 0.504942, -0.467905, -0.197911, -0.122891, -0.14785, -0.056953, -0.151076, 0.211647, -0.389039, -0.153952, -0.059641, 0.375312, 0.361, 0.366269, 0.122425, 0.126875, 0.130078, 0.138146, 0.132405, 0.13598, 0.131106, 0.131166, 0.136422, 0.137535]"
Cc1cc2c(cc1C)N(Cc1ccccc1F)C(C1C=CC=NC1=O)N2,"[-0.362128, 0.086603, -0.266525, 0.149434, 0.085329, -0.252673, 0.078518, -0.354473, -0.236583, -0.05032, -0.031236, -0.116444, -0.119877, -0.07313, -0.230116, 0.242559, -0.162515, 0.259748, -0.207598, 0.018454, -0.19525, 0.266929, -0.54741, 0.614906, -0.574783, -0.495553, 0.113296, 0.113296, 0.113296, 0.129644, 0.105763, 0.113296, 0.113296, 0.113296, 0.08853, 0.08853, 0.113553, 0.110852, 0.113963, 0.144967, 0.036824, 0.183698, 0.125122, 0.146207, 0.115388, 0.291317]"
Cc1nc(N2CCCC2)ncc1C(=O)CC[NH+](C)C,"[-0.411516, 0.400152, -0.549115, 0.490481, -0.092818, -0.021066, -0.135644, -0.135644, -0.021066, -0.514926, 0.168887, -0.25729, 0.494705, -0.541696, -0.306674, -0.017589, 0.077314, -0.249266, -0.249266, 0.135835, 0.135835, 0.135835, 0.074241, 0.074241, 0.085855, 0.085855, 0.085855, 0.085855, 0.074241, 0.074241, 0.113333, 0.147151, 0.147151, 0.104185, 0.104185, 0.337557, 0.145098, 0.145098, 0.145098, 0.145098, 0.145098, 0.145098]"
CC(=O)Oc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O,"[-0.515247, 0.739702, -0.587634, -0.305416, 0.253211, -0.288173, 0.099273, 0.134834, -0.138742, -0.059058, -0.082702, -0.110601, 0.761387, -0.253561, -0.253561, -0.253561, -0.155526, 0.281756, -0.418308, -0.330075, 0.363039, -0.639096, 0.178906, 0.178906, 0.178906, 0.152417, 0.130291, 0.136534, 0.161217, 0.154388, 0.154388, 0.154388, 0.177716]"
CCCn1c(N)c(Br)c(=O)n(C)c1=O,"[-0.322404, -0.102294, -0.018842, -0.219973, 0.424371, -0.626032, -0.318486, -0.067121, 0.511027, -0.667809, -0.172779, -0.195482, 0.610073, -0.648784, 0.105107, 0.105107, 0.105107, 0.078099, 0.078099, 0.102135, 0.102135, 0.386573, 0.386573, 0.121867, 0.121867, 0.121867]"
O=C1[C@]2(C#C)O[C@]2(CO)[C@@]2(C)[C@@H]([C@]3(C)[C@H](C(C)(C)CCC3)CC2)C1,"[-0.528856, 0.502213, 0.109685, -0.067887, -0.290179, -0.305285, 0.14657, 0.057125, -0.579257, 0.097585, -0.378515, -0.060264, 0.138988, -0.378106, -0.067856, 0.197393, -0.383476, -0.383476, -0.179032, -0.11589, -0.182367, -0.150822, -0.174294, -0.306642, 0.282964, 0.080685, 0.080685, 0.393967, 0.115888, 0.115888, 0.115888, 0.057426, 0.110405, 0.110405, 0.110405, 0.05167, 0.104574, 0.104574, 0.104574, 0.104574, 0.104574, 0.104574, 0.07099, 0.07099, 0.067886, 0.067886, 0.076166, 0.076166, 0.078757, 0.078757, 0.083794, 0.083794, 0.136868, 0.136868]"
COCCCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.135032, -0.310262, 0.076302, -0.200568, -0.036684, -0.052597, 0.273276, -0.011312, -0.47422, -0.077839, 0.50143, -0.623837, -0.172899, -0.203303, 0.591592, -0.637905, -0.104536, -0.217967, 0.213527, 0.093655, 0.093655, 0.093655, 0.061128, 0.061128, 0.093415, 0.093415, 0.111502, 0.111502, 0.126494, 0.126494, 0.126494, 0.136766, 0.136766, 0.136766]"
Cc1cc(C)c(C(=O)NCCCC2Nc3ccccc3N2C)c(=O)[nH]1,"[-0.421398, 0.34985, -0.341365, 0.247252, -0.382464, -0.32036, 0.585018, -0.704072, -0.391462, 0.039935, -0.141654, -0.216071, 0.245802, -0.498257, 0.157258, -0.210932, -0.130415, -0.140243, -0.198944, 0.091971, -0.214978, -0.220937, 0.556034, -0.734501, -0.370072, 0.145248, 0.145248, 0.145248, 0.146013, 0.136311, 0.136311, 0.136311, 0.345941, 0.07367, 0.07367, 0.087524, 0.087524, 0.094085, 0.094085, 0.036804, 0.318038, 0.128058, 0.103487, 0.105783, 0.122229, 0.105359, 0.105359, 0.105359, 0.387339]"
CCNC(=O)C=C1NC(C)(C)Cc2c1ccc1ccccc21,"[-0.357071, 0.093508, -0.436211, 0.580006, -0.747629, -0.50887, 0.296104, -0.374019, 0.356118, -0.413054, -0.413054, -0.255274, 0.058586, -0.036172, -0.114631, -0.153557, 0.072508, -0.145841, -0.096865, -0.09652, -0.134894, 0.013125, 0.113516, 0.113516, 0.113516, 0.055985, 0.055985, 0.322141, 0.124568, 0.29133, 0.121006, 0.121006, 0.121006, 0.121006, 0.121006, 0.121006, 0.109978, 0.109978, 0.1146, 0.116669, 0.115264, 0.111641, 0.1103, 0.108686]"
O=S(=O)(NC1(c2nc(C3CC3)no2)CCCCC1)c1ccccc1,"[-0.652204, 1.222966, -0.646238, -0.619961, 0.225545, 0.352238, -0.501004, 0.362535, -0.0863, -0.213968, -0.218821, -0.332435, -0.067814, -0.215828, -0.117233, -0.127748, -0.116961, -0.19615, -0.123551, -0.072247, -0.084546, -0.05609, -0.086521, -0.071103, 0.35272, 0.124519, 0.121703, 0.123238, 0.122266, 0.122477, 0.101096, 0.097391, 0.069477, 0.079957, 0.072685, 0.073663, 0.06709, 0.08201, 0.091568, 0.098686, 0.131861, 0.127132, 0.124489, 0.127522, 0.13189]"
OCC(Cc1ccccn1)c1ccc2c(c1)OCO2,"[-0.626912, 0.101342, -0.042537, -0.23691, 0.279677, -0.195326, -0.027992, -0.158123, 0.105399, -0.468499, 0.064812, -0.163813, -0.197255, 0.150155, 0.165237, -0.258822, -0.281546, 0.230279, -0.284472, 0.414197, 0.057627, 0.057627, 0.06687, 0.100714, 0.100714, 0.136998, 0.120093, 0.126049, 0.088996, 0.116199, 0.142202, 0.146172, 0.085422, 0.085422]"
Cc1c(N)cc(S(=O)(=O)NCC(C)O)cc1Cl,"[-0.359847, 0.015268, 0.265039, -0.695326, -0.21162, -0.089694, 1.223731, -0.651282, -0.651282, -0.564172, -0.034502, 0.289072, -0.417415, -0.646163, -0.210953, 0.112229, -0.115466, 0.127323, 0.127323, 0.127323, 0.36209, 0.36209, 0.147508, 0.332671, 0.080566, 0.080566, 0.033734, 0.122694, 0.122694, 0.122694, 0.451631, 0.141474]"
Fc1c(F)cccc1C#Cc1ccc(N(C)C)cc1,"[-0.124813, 0.131172, 0.180742, -0.13856, -0.207221, -0.081834, -0.130969, 0.045604, -0.159518, -0.114181, 0.083654, -0.107028, -0.207288, 0.186983, -0.099987, -0.228399, -0.22632, -0.210632, -0.107487, 0.160082, 0.123966, 0.124639, 0.115507, 0.117189, 0.104954, 0.118453, 0.096043, 0.11808, 0.104924, 0.096335, 0.120688, 0.115223]"
Cc1cc(=O)c(C(=O)CC2(O)C(=O)Nc3ccccc32)c(O)o1,"[-0.436047, 0.397461, -0.403214, 0.513608, -0.638128, -0.409282, 0.546879, -0.503845, -0.367876, 0.243125, -0.61404, 0.511092, -0.608748, -0.400079, 0.202911, -0.202283, -0.07945, -0.131041, -0.10138, -0.095305, 0.560817, -0.46838, -0.229521, 0.157515, 0.157515, 0.157515, 0.184229, 0.149417, 0.149417, 0.39727, 0.384033, 0.135961, 0.109002, 0.108168, 0.12234, 0.500345]"
S=c1n2nc(C(=O)OCC)cc2c2c([nH]1)cccc2,"[-0.62006, 0.38152, 0.103973, -0.348646, 0.069808, 0.595129, -0.594688, -0.270415, 0.129435, -0.37242, -0.257449, 0.14456, -0.043259, 0.203462, -0.29162, -0.183779, -0.062995, -0.101253, -0.106392, 0.072218, 0.078581, 0.119504, 0.118286, 0.127548, 0.183891, 0.389538, 0.153114, 0.122757, 0.12186, 0.137792]"
COC(=O)c1ccccc1Nc1c(N2CC[NH+](C)CC2)c(=O)c1=O,"[-0.129427, -0.246818, 0.590627, -0.576936, -0.204372, -0.07186, -0.140592, -0.034488, -0.214529, 0.241104, -0.366082, 0.048809, 0.023408, 0.027374, -0.062124, -0.067372, 0.043851, -0.256468, -0.067372, -0.062124, 0.302232, -0.41448, 0.266606, -0.550374, 0.111383, 0.111383, 0.111383, 0.116746, 0.112782, 0.117877, 0.121132, 0.314279, 0.114728, 0.114728, 0.13965, 0.13965, 0.347319, 0.146537, 0.146537, 0.146537, 0.13965, 0.13965, 0.114728, 0.114728]"
CC(C)C1c2ccccc2CCN1S(C)(=O)=O,"[-0.363086, 0.073293, -0.363086, 0.071948, 0.009772, -0.136553, -0.109938, -0.097389, -0.159182, 0.070323, -0.184833, -0.002904, -0.339001, 1.247574, -0.559694, -0.666375, -0.666375, 0.105808, 0.105808, 0.105808, 0.052115, 0.105808, 0.105808, 0.105808, 0.057389, 0.112364, 0.107989, 0.10376, 0.113234, 0.105358, 0.105358, 0.072222, 0.072222, 0.212883, 0.212883, 0.212883]"
C[N@@H+]1CC[C@@H](c2c(F)cc(C(N)=[NH2+])cc2F)CC1,"[-0.250433, 0.038969, -0.041349, -0.190126, 0.02505, -0.15389, 0.280638, -0.139629, -0.271084, 0.025576, 0.558348, -0.633921, -0.631362, -0.277925, 0.281107, -0.1447, -0.191334, -0.036197, 0.142797, 0.142797, 0.142797, 0.338437, 0.116698, 0.116698, 0.10545, 0.10545, 0.076772, 0.171816, 0.419656, 0.419656, 0.418563, 0.418563, 0.171816, 0.10545, 0.10545, 0.116698, 0.116698]"
O=C([O-])Cc1csc(-c2ccc(N3CCC3)o2)n1,"[-0.847744, 0.756156, -0.823291, -0.334671, 0.267553, -0.302898, 0.063878, 0.128567, 0.104736, -0.157772, -0.331429, 0.327774, -0.210544, -0.012289, -0.171514, -0.012289, -0.2143, -0.490644, 0.125133, 0.125133, 0.170369, 0.153122, 0.167757, 0.081705, 0.081705, 0.096194, 0.096194, 0.081705, 0.081705]"
O=C([O-])C1Cc2ncn(Cc3ccccc3)c2C[NH2+]1,"[-0.780505, 0.675173, -0.801853, 0.019949, -0.206673, 0.130509, -0.56619, 0.099945, -0.013196, -0.077591, 0.068872, -0.151611, -0.090727, -0.105901, -0.092994, -0.153345, 0.006357, -0.051063, -0.185372, 0.119196, 0.116452, 0.116452, 0.139388, 0.117266, 0.117266, 0.116192, 0.108632, 0.108536, 0.108632, 0.116192, 0.133029, 0.133029, 0.362978, 0.362978]"
CC12CCCCC1(O)NC(=O)C21C(=O)N=C(N)C1C#N,"[-0.387688, 0.068892, -0.189783, -0.114502, -0.116113, -0.244805, 0.431176, -0.642461, -0.464496, 0.558673, -0.646149, -0.150864, 0.578844, -0.593881, -0.664344, 0.533857, -0.567486, -0.160757, 0.355445, -0.503276, 0.126501, 0.126501, 0.126501, 0.095085, 0.095085, 0.07389, 0.07389, 0.075563, 0.075563, 0.103713, 0.103713, 0.430518, 0.398203, 0.40766, 0.40766, 0.199673]"
CCCSc1cc(N(C)C)ccc1S(N)(=O)=O,"[-0.332381, -0.057054, -0.132187, -0.168209, 0.106175, -0.243664, 0.212541, -0.044331, -0.228649, -0.229005, -0.200617, -0.054958, -0.210186, 1.285834, -0.801553, -0.723583, -0.68895, 0.105694, 0.103841, 0.098228, 0.081057, 0.071861, 0.102742, 0.094208, 0.130436, 0.123304, 0.113065, 0.103037, 0.122036, 0.11087, 0.100124, 0.126726, 0.111633, 0.40772, 0.404193]"
S(=O)(=O)(Cn1c(=O)n(C)c(=O)n(C)c1=O)CC(=O)N,"[1.170096, -0.632469, -0.651897, -0.211151, -0.248517, 0.627847, -0.574031, -0.206627, -0.205073, 0.627472, -0.589873, -0.207293, -0.201826, 0.628727, -0.573004, -0.478267, 0.705883, -0.715662, -0.696241, 0.19781, 0.196546, 0.134644, 0.130269, 0.13572, 0.130001, 0.133927, 0.134693, 0.209411, 0.238624, 0.413072, 0.377189]"
Clc1ccc2c(c1Cl)NCCc1c[nH]nc1-2,"[-0.125139, 0.102635, -0.201539, -0.092659, -0.057177, 0.165813, -0.028571, -0.0984, -0.383403, 0.03576, -0.167379, -0.046679, -0.095852, -0.076442, -0.423384, 0.098126, 0.13583, 0.101387, 0.314014, 0.075182, 0.075182, 0.093701, 0.093701, 0.146451, 0.358841]"
Cc1nn(-c2cncnc2)c(C)c1-c1ccccc1O,"[-0.38638, 0.239028, -0.475997, 0.090734, 0.072123, 0.085793, -0.400942, 0.258773, -0.400942, 0.085793, 0.160527, -0.392532, -0.153178, -0.025686, -0.128129, -0.149807, -0.073933, -0.258806, 0.29065, -0.530642, 0.131294, 0.131294, 0.131294, 0.125615, 0.101735, 0.125615, 0.139859, 0.139859, 0.139859, 0.114517, 0.106278, 0.108372, 0.141313, 0.456646]"
CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1,"[-0.152824, -0.405285, 0.743246, -0.724992, -0.313044, 0.303666, -0.267844, 0.21234, -0.385669, -0.266943, 1.210994, -0.557316, -0.680961, -0.680961, 0.21234, -0.385669, -0.267844, 0.105022, 0.105022, 0.105022, 0.371257, 0.157802, 0.130259, 0.130259, 0.130259, 0.207763, 0.207763, 0.207763, 0.130259, 0.130259, 0.130259, 0.157802]"
O=C(N1CCOCC1)C1n2c(C(C)(C)C)nnc2CC1,"[-0.631274, 0.458722, -0.140531, -0.081971, 0.052386, -0.357597, 0.051691, -0.064468, 0.002952, -0.112339, 0.258028, 0.204698, -0.379998, -0.374142, -0.378311, -0.401353, -0.440029, 0.32349, -0.200584, -0.143148, 0.118872, 0.089333, 0.063549, 0.092619, 0.06526, 0.0828, 0.093146, 0.109315, 0.111957, 0.123245, 0.116351, 0.11982, 0.124639, 0.106788, 0.11619, 0.122176, 0.114059, 0.108084, 0.124794, 0.131979, 0.109296, 0.109507]"
CCn1ncc(Cl)c1C(=O)N1CCC(O)(COC)C(C)(C)C1,"[-0.350815, 0.000117, 0.177432, -0.375481, -0.061435, 0.012187, -0.0551, -0.084302, 0.488769, -0.652421, -0.144589, -0.019506, -0.243383, 0.273029, -0.640947, -0.014665, -0.280573, -0.133035, 0.120682, -0.38146, -0.38146, -0.072929, 0.120818, 0.120818, 0.120818, 0.098448, 0.098448, 0.161194, 0.075728, 0.075728, 0.110439, 0.110439, 0.423652, 0.072872, 0.072872, 0.093292, 0.093292, 0.093292, 0.114161, 0.114161, 0.114161, 0.114161, 0.114161, 0.114161, 0.096383, 0.096383]"
CCn1c(=O)c2c([nH+]c(Br)n2C(C)C)n(C)c1=O,"[-0.355662, 0.04271, -0.222395, 0.50195, -0.547706, -0.14042, 0.298438, -0.305412, 0.287289, 0.085814, -0.000522, 0.2203, -0.401253, -0.401253, -0.108114, -0.221625, 0.600521, -0.602608, 0.120319, 0.120319, 0.120319, 0.094019, 0.094019, 0.415787, 0.086322, 0.129907, 0.129907, 0.129907, 0.129907, 0.129907, 0.129907, 0.146467, 0.146467, 0.146467]"
COC(=O)c1c(-c2ccccc2)noc1C(OC)OC,"[-0.130653, -0.219474, 0.634434, -0.592402, -0.256239, 0.198589, 0.030666, -0.118079, -0.094038, -0.093371, -0.094038, -0.118079, -0.295857, -0.038519, 0.181784, 0.273279, -0.311634, -0.125254, -0.311634, -0.125254, 0.114827, 0.114827, 0.114827, 0.116767, 0.112596, 0.111484, 0.112596, 0.116767, 0.070643, 0.103406, 0.103406, 0.103406, 0.103406, 0.103406, 0.103406]"
CCC(CC)(CC)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)[nH]c2n1,"[-0.321963, -0.148729, 0.270301, -0.14782, -0.319572, -0.152235, -0.320229, -0.44786, 0.517918, -0.647321, 0.177756, -0.261688, 0.264942, -0.387788, -0.267953, 0.602935, -0.601606, -0.486615, 0.735298, -0.694943, -0.445471, 0.421534, -0.465116, 0.103061, 0.103061, 0.103061, 0.081176, 0.081176, 0.081176, 0.081176, 0.103061, 0.103061, 0.103061, 0.081176, 0.081176, 0.103061, 0.103061, 0.103061, 0.341837, 0.156388, 0.13642, 0.13642, 0.13642, 0.403388, 0.400743]"
O=C([O-])C(OCCC1CCCC[NH2+]1)c1ccccc1,"[-0.837172, 0.655773, -0.734273, 0.015068, -0.329695, 0.085457, -0.249066, 0.161119, -0.193652, -0.123233, -0.152631, 0.009145, -0.230869, 0.050692, -0.144954, -0.097193, -0.10206, -0.097193, -0.144954, 0.063708, 0.066864, 0.066864, 0.097519, 0.097519, 0.077106, 0.089897, 0.089897, 0.082825, 0.082825, 0.086797, 0.086797, 0.096029, 0.096029, 0.368038, 0.368038, 0.110792, 0.108577, 0.104196, 0.108577, 0.110792]"
CC(CC[NH3+])N1C(CC(F)(F)F)=NC2CCCN=C12,"[-0.386261, 0.179769, -0.224884, 0.059211, -0.4451, -0.218125, 0.402676, -0.455318, 0.811153, -0.255634, -0.255634, -0.255634, -0.584388, 0.089432, -0.156137, -0.150027, 0.02964, -0.468809, 0.314172, 0.114426, 0.114426, 0.114426, 0.068453, 0.099418, 0.099418, 0.097257, 0.097257, 0.396437, 0.396437, 0.396437, 0.200489, 0.200489, 0.098369, 0.089554, 0.089554, 0.081195, 0.081195, 0.067332, 0.067332]"
CC(C[NH3+])c1nc2cccc(C(=O)[O-])c2n1C(C)(C)C,"[-0.359583, -0.052299, 0.029652, -0.44224, 0.32384, -0.572511, 0.154317, -0.175173, -0.103616, -0.146613, -0.122522, 0.712056, -0.819091, -0.811096, 0.076247, -0.158971, 0.368109, -0.403145, -0.421912, -0.422352, 0.121798, 0.121798, 0.121798, 0.101636, 0.095891, 0.095891, 0.399042, 0.399042, 0.399042, 0.123396, 0.111187, 0.11457, 0.126868, 0.126868, 0.126868, 0.126868, 0.126868, 0.126868, 0.126868, 0.126868, 0.126868]"
CC1CC([NH2+]C2CCc3n[nH]cc3C2)c2ccsc2S1,"[-0.357345, 0.086824, -0.229665, 0.122499, -0.271027, 0.149319, -0.18159, -0.160032, 0.145579, -0.467223, -0.080187, -0.081958, -0.061758, -0.196786, -0.048416, -0.156265, -0.202481, 0.084166, -0.058308, -0.100268, 0.122526, 0.122526, 0.122526, 0.093679, 0.123167, 0.123167, 0.119957, 0.344973, 0.344973, 0.103068, 0.103073, 0.103073, 0.098191, 0.098191, 0.357086, 0.147961, 0.108891, 0.108891, 0.145935, 0.173072]"
Brc1cc2c(o1)OCCN2c1cnco1,"[-0.070556, 0.174317, -0.299636, -0.016369, 0.284609, -0.208613, -0.269604, 0.044389, -0.068327, -0.162355, 0.288512, -0.178047, -0.459273, 0.203511, -0.194112, 0.186581, 0.105327, 0.105327, 0.109426, 0.109426, 0.165248, 0.150218]"
CC1CC1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12,"[-0.341192, 0.046949, -0.25006, -0.197686, 0.596771, -0.741736, -0.405573, 0.026461, -0.171544, -0.042515, -0.066371, -0.289876, 0.166041, -0.212601, -0.116309, -0.187803, -0.025846, 0.337284, -0.620937, -0.258869, 0.085547, -0.380189, 0.085547, -0.258869, -0.086653, 0.107941, 0.107941, 0.107941, 0.075516, 0.12212, 0.12212, 0.127651, 0.332384, 0.065257, 0.065257, 0.092636, 0.092636, 0.121488, 0.360586, 0.127427, 0.104598, 0.101981, 0.423416, 0.105778, 0.105778, 0.057004, 0.057004, 0.057004, 0.057004, 0.105778, 0.105778]"
Nc1c(Br)cc(Br)c(O)c1Br,"[-0.631043, 0.254362, -0.031075, -0.108254, -0.161974, -0.033827, -0.117692, 0.258918, -0.503103, -0.163338, -0.052181, 0.352468, 0.3535, 0.147161, 0.436078]"
CC1[NH2+]C2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccco2)C1=O,"[-0.380254, 0.097099, -0.307447, 0.349856, -0.279353, -0.008993, -0.140885, 0.457701, -0.688376, 0.054383, -0.179868, -0.196278, 0.047629, -0.137302, -0.008993, -0.279353, -0.223072, -0.084552, 0.178246, -0.241462, -0.2026, 0.012328, -0.160054, 0.483804, -0.59773, 0.137066, 0.137066, 0.137066, 0.151663, 0.37393, 0.37393, 0.143407, 0.143407, 0.094803, 0.094803, 0.167911, 0.15605, 0.145516, 0.094803, 0.094803, 0.143407, 0.143407, 0.131229, 0.131229, 0.158707, 0.148456, 0.132864]"
O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1,"[-0.614973, 0.495929, -0.321481, -0.108209, 0.649518, -0.661327, -0.415716, 0.256245, -0.201907, -0.033633, -0.119917, -0.063269, -0.170874, 0.505843, -0.572812, 0.039131, -0.147476, -0.198406, 0.065265, -0.134225, 0.359506, 0.39908, 0.153786, 0.117305, 0.12079, 0.121148, 0.16759, 0.16126, 0.151829]"
COC(=O)c1cc(N)c2c(Cl)cc(Cl)cc2n1,"[-0.127728, -0.256953, 0.584864, -0.590385, 0.130452, -0.293569, 0.352386, -0.613043, -0.143898, 0.155298, -0.084588, -0.2437, 0.192163, -0.114589, -0.248335, 0.263702, -0.507614, 0.118067, 0.118067, 0.118067, 0.149681, 0.364174, 0.364174, 0.164242, 0.149067]"
O=C(Oc1cc2c(cc1)N(C)[C@@H]1[N@@H+](CC=C)CC[C@@]21C)NC,"[-0.722449, 0.737124, -0.314, 0.243555, -0.228365, -0.009678, 0.112929, -0.163069, -0.199125, -0.178901, -0.229371, 0.110831, -0.045761, -0.043497, -0.063105, -0.301076, -0.039803, -0.199252, 0.107235, -0.386414, -0.419742, -0.150683, 0.149524, 0.126866, 0.144662, 0.097937, 0.116147, 0.124547, 0.108106, 0.328673, 0.134111, 0.116621, 0.110038, 0.147628, 0.137542, 0.135606, 0.120941, 0.104843, 0.111971, 0.114442, 0.129334, 0.133689, 0.38317, 0.093266, 0.118458, 0.094494]"
Clc1cc2c(cc1)C(=O)N(C)C(=O)[C@H]2CC(=O)NC(=O)OCC,"[-0.121353, 0.185599, -0.203184, 0.107674, -0.125619, -0.044562, -0.164734, 0.521672, -0.582355, -0.151058, -0.216253, 0.536011, -0.583104, -0.121216, -0.30364, 0.657026, -0.579333, -0.51975, 0.780153, -0.664071, -0.320417, 0.127495, -0.364669, 0.139228, 0.121471, 0.148084, 0.126549, 0.126549, 0.126549, 0.135624, 0.164582, 0.164582, 0.390601, 0.073608, 0.073608, 0.119551, 0.119551, 0.119551]"
ClCCN([P@@]1(=O)OC[C@H]2N1C2)CCCl,"[-0.211825, -0.050296, -0.006066, -0.402673, 1.25424, -0.784572, -0.458746, 0.061821, 0.048838, -0.458096, -0.106583, -0.006066, -0.050296, -0.211825, 0.11434, 0.11434, 0.095632, 0.095632, 0.089647, 0.089647, 0.107441, 0.127761, 0.127761, 0.095632, 0.095632, 0.11434, 0.11434]"
CC(O)CNc1nccc(C2(c3ccccc3Cl)CC[NH2+]CC2)n1,"[-0.412706, 0.284129, -0.66027, -0.055336, -0.407683, 0.538785, -0.524358, 0.175661, -0.293289, 0.283267, 0.060695, -0.015362, -0.126096, -0.096735, -0.074543, -0.161766, 0.100743, -0.099496, -0.220175, 0.001067, -0.20362, 0.001067, -0.220175, -0.503637, 0.120291, 0.120291, 0.120291, 0.038229, 0.434776, 0.079168, 0.079168, 0.343047, 0.098232, 0.119774, 0.128135, 0.114721, 0.117911, 0.129948, 0.104124, 0.104124, 0.102142, 0.102142, 0.380393, 0.380393, 0.102142, 0.102142, 0.104124, 0.104124]"
CC1(C)CC2C(C[NH3+])OC(n3cnc4c(N)ncnc34)C2C1,"[-0.393924, 0.248521, -0.393924, -0.213741, -0.058278, 0.139436, -0.020837, -0.426976, -0.378736, 0.266528, -0.116863, 0.152616, -0.47145, -0.04165, 0.451393, -0.628073, -0.583328, 0.288462, -0.549322, 0.283518, -0.08981, -0.209507, 0.108625, 0.108625, 0.108625, 0.108625, 0.108625, 0.108625, 0.090349, 0.090349, 0.08265, 0.070276, 0.113218, 0.113218, 0.394214, 0.394214, 0.394214, 0.06811, 0.147555, 0.384719, 0.384719, 0.086959, 0.096441, 0.091493, 0.091493]"
Clc1c2c(c(-c3nn(C(=S)NC)c(N)n3)cc1)cccc2,"[-0.123875, 0.115687, 0.007244, 0.05632, -0.03526, 0.345487, -0.419117, -0.025769, 0.381824, -0.619021, -0.246699, -0.166379, 0.546788, -0.65144, -0.633649, -0.0922, -0.16124, -0.136545, -0.086253, -0.084257, -0.135114, 0.339113, 0.112881, 0.112881, 0.112881, 0.384468, 0.384468, 0.124508, 0.142753, 0.110412, 0.115323, 0.116093, 0.10769]"
CC(C)(C)OC(=O)N1CCCCC1CSc1ncccc1C#N,"[-0.432477, 0.454508, -0.432477, -0.432477, -0.344399, 0.695099, -0.670275, -0.248914, -0.021581, -0.15084, -0.118001, -0.180868, 0.131335, -0.196368, -0.06998, 0.193407, -0.364903, 0.132722, -0.160854, -0.025801, -0.052963, 0.324147, -0.494929, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.081315, 0.081315, 0.078045, 0.078045, 0.076866, 0.076866, 0.089874, 0.089874, 0.060158, 0.110615, 0.110615, 0.111694, 0.141702, 0.151925]"
CCOC1c2cc3cc(OC)ccc3nc2Sc2nccn21,"[-0.361136, 0.12563, -0.345781, 0.239685, -0.062622, -0.096467, 0.054059, -0.271695, 0.269336, -0.237531, -0.136812, -0.195193, -0.137768, 0.199968, -0.436565, 0.193622, -0.04001, 0.248301, -0.538228, -0.025278, -0.109896, -0.080776, 0.115249, 0.115249, 0.115249, 0.055717, 0.055717, 0.105353, 0.15121, 0.143908, 0.109342, 0.109342, 0.109342, 0.141872, 0.127868, 0.130537, 0.159201]"
Ic1ncc2n1CC[NH2+]C2,"[-0.013881, 0.195215, -0.511104, -0.07157, 0.084135, -0.043359, -0.051294, -0.027387, -0.179512, -0.058814, 0.143766, 0.116234, 0.116234, 0.13123, 0.13123, 0.379066, 0.379066, 0.140372, 0.140372]"
CC1CCCCN1c1nccc(Br)n1,"[-0.38595, 0.181567, -0.179815, -0.114504, -0.142481, -0.008656, -0.180334, 0.504099, -0.495118, 0.18832, -0.300161, 0.32668, -0.133622, -0.516707, 0.112812, 0.112812, 0.112812, 0.041231, 0.084831, 0.084831, 0.070053, 0.070053, 0.081109, 0.081109, 0.071026, 0.071026, 0.105925, 0.157052]"
CC(C)(C)OC(=O)c1c(Cl)ccc(C(=O)[O-])c1N,"[-0.43492, 0.454678, -0.43492, -0.43492, -0.34401, 0.642339, -0.581117, -0.287056, 0.170451, -0.118046, -0.23442, -0.03708, -0.201123, 0.692582, -0.790977, -0.833293, 0.321682, -0.628374, 0.127945, 0.127945, 0.127945, 0.127945, 0.127945, 0.127945, 0.127945, 0.127945, 0.127945, 0.137479, 0.116022, 0.336756, 0.336756]"
O=C1CN(C(=O)c2sccc2Br)c2ncccc2N1,"[-0.659127, 0.608983, -0.173418, -0.157376, 0.54422, -0.59404, -0.207211, 0.15724, -0.158144, -0.15634, 0.077762, -0.069886, 0.254899, -0.399327, 0.071126, -0.138948, -0.1361, 0.125233, -0.380405, 0.136537, 0.136537, 0.184536, 0.158207, 0.098084, 0.131758, 0.155646, 0.389555]"
O=C([O-])C1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,"[-0.779223, 0.669734, -0.847137, 0.007494, -0.142216, -0.128258, 0.000532, -0.327138, 1.155389, -0.636527, -0.633474, -0.115393, -0.081282, -0.162852, 0.169276, -0.334519, 0.467465, -0.610845, 0.464774, -0.624834, -0.342339, 0.152211, -0.162942, 0.079541, 0.095308, 0.090224, 0.086451, 0.088507, 0.074436, 0.061772, 0.137147, 0.162642, 0.392626, 0.408827, 0.164623]"
CCOC(=O)c1oc2ncccc2c1NC(=O)c1cccc(C)c1,"[-0.366797, 0.123819, -0.278373, 0.559013, -0.583, -0.058867, -0.195193, 0.378509, -0.46324, 0.137246, -0.173491, -0.027088, -0.1108, 0.183858, -0.368579, 0.566213, -0.562593, -0.055906, -0.132467, -0.083075, -0.154155, 0.170692, -0.375986, -0.18075, 0.12022, 0.12022, 0.12022, 0.074031, 0.074031, 0.103527, 0.137848, 0.138393, 0.316581, 0.124469, 0.113934, 0.115828, 0.121877, 0.121877, 0.121877, 0.126075]"
CS(=O)(=O)c1c(Br)ccc(N)c1F,"[-0.55464, 1.234761, -0.67808, -0.67808, -0.273165, 0.093777, -0.105311, -0.141479, -0.153631, 0.193481, -0.679136, 0.199716, -0.121871, 0.212528, 0.212528, 0.212528, 0.140932, 0.156861, 0.36414, 0.36414]"
CN(C(=O)c1nc[nH]n1)C1OC(CO)C(O)C(O)C1O,"[-0.218102, -0.148742, 0.467058, -0.586724, 0.201138, -0.510885, 0.179495, -0.092506, -0.353841, 0.219323, -0.327157, 0.131323, 0.07893, -0.571507, 0.119628, -0.599832, 0.131323, -0.626949, 0.117994, -0.627565, 0.126169, 0.126169, 0.126169, 0.164139, 0.381035, 0.077667, 0.058927, 0.067867, 0.067867, 0.443462, 0.062765, 0.403403, 0.058927, 0.410914, 0.065583, 0.376534]"
CN(C)c1nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F,"[-0.223326, -0.052064, -0.223326, 0.23855, -0.453965, 0.329687, -0.140197, 0.119594, -0.109472, -0.256284, 1.121451, -0.623407, -0.623407, -0.123225, -0.073602, -0.086273, -0.044602, -0.086273, -0.073602, 0.175918, -0.107225, 0.111261, 0.111261, 0.111261, 0.111261, 0.111261, 0.111261, 0.1349, 0.129062, 0.119558, 0.129062, 0.1349]"
CC1=N[C@H](c2ccc3c(c2)CCO3)C(=[NH2+])N1C(C)C,"[-0.444334, 0.449824, -0.547333, 0.0184, 0.024767, -0.122865, -0.213208, 0.2226, 0.006107, -0.177393, -0.188486, 0.078046, -0.302859, 0.428339, -0.548764, -0.197663, 0.237511, -0.401614, -0.399185, 0.163364, 0.169285, 0.164786, 0.161432, 0.112195, 0.139521, 0.135797, 0.1059, 0.105622, 0.077185, 0.077361, 0.403131, 0.414777, 0.090253, 0.123111, 0.124163, 0.132966, 0.121463, 0.131218, 0.124578]"
CC(C)(C)OC(=O)N1Cc2ccccc2C12COC(C(=O)[O-])C2,"[-0.432184, 0.4551, -0.432184, -0.432184, -0.365986, 0.704277, -0.647086, -0.272899, -0.044393, 0.050739, -0.141722, -0.105055, -0.103728, -0.126165, -0.017084, 0.20076, -0.006176, -0.346879, 0.088686, 0.676507, -0.815458, -0.824993, -0.259022, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.091082, 0.091082, 0.11831, 0.108559, 0.107217, 0.113219, 0.076536, 0.076536, 0.07164, 0.108349, 0.108349]"
N#Cc1c(NC(C#C)(C)C)c2c(nc1)cnc(NCc1cnccc1)c2,"[-0.513573, 0.334283, -0.126129, 0.230294, -0.422958, 0.391151, -0.060068, -0.360695, -0.41818, -0.41818, 0.007668, 0.137251, -0.442831, 0.102145, 0.065855, -0.433327, 0.391854, -0.386966, -0.012879, 0.038767, 0.051782, -0.427693, 0.100228, -0.13768, -0.078292, -0.277577, 0.314368, 0.276669, 0.132371, 0.132371, 0.132371, 0.132371, 0.132371, 0.132371, 0.111914, 0.102141, 0.337105, 0.073759, 0.073759, 0.100726, 0.092684, 0.129605, 0.126473, 0.132322]"
S(=O)(=O)(N[NH+]=C1C(C)(C)CC1(C)C)c1ccc(C)cc1,"[1.156131, -0.561266, -0.55217, -0.411619, -0.026754, 0.177191, 0.195306, -0.388436, -0.38886, -0.269891, 0.191191, -0.395656, -0.393853, -0.150763, -0.056865, -0.151238, 0.20942, -0.389356, -0.150066, -0.060973, 0.327811, 0.359663, 0.132122, 0.126535, 0.120283, 0.120398, 0.12766, 0.131747, 0.12061, 0.118841, 0.137799, 0.134323, 0.12622, 0.124456, 0.137547, 0.127711, 0.133304, 0.136383, 0.136759, 0.128641, 0.131339, 0.13535, 0.143024]"
CC(C)(C)OC(=O)N1CCCC(OCc2nccnc2Cl)C1,"[-0.432017, 0.454623, -0.432017, -0.432017, -0.358316, 0.697764, -0.680512, -0.230375, -0.020642, -0.136773, -0.206373, 0.179823, -0.338948, 0.002416, 0.150653, -0.33817, 0.052527, 0.079237, -0.361562, 0.218564, -0.080053, -0.077641, 0.125396, 0.125396, 0.125396, 0.125396, 0.125396, 0.125396, 0.125396, 0.125396, 0.125396, 0.080274, 0.080274, 0.085104, 0.085104, 0.086926, 0.086926, 0.056367, 0.086112, 0.086112, 0.121891, 0.128534, 0.088809, 0.088809]"
O(N=C1[C@@H](CC)[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)C1)C,"[-0.138066, -0.257313, 0.22105, -0.09514, -0.086244, -0.321933, 0.03037, 0.04103, -0.14026, -0.094331, -0.097392, -0.092098, -0.124496, 0.012377, -0.260765, 0.069911, 0.029166, -0.134128, -0.093176, -0.097568, -0.088425, -0.143324, -0.263089, -0.158141, 0.109025, 0.057748, 0.074771, 0.105294, 0.103278, 0.09269, 0.120416, 0.125256, 0.109684, 0.11022, 0.108954, 0.118587, 0.315853, 0.141076, 0.136059, 0.164499, 0.123299, 0.122403, 0.111396, 0.110934, 0.108641, 0.129611, 0.143634, 0.121302, 0.116371, 0.10168, 0.099306]"
COC1OC(COC(C)=O)C(OC(C)=O)C1C(F)(F)F,"[-0.12226, -0.318204, 0.347127, -0.36118, 0.117849, 0.012923, -0.296168, 0.731036, -0.515024, -0.642725, 0.149657, -0.314769, 0.720007, -0.511339, -0.59709, -0.341436, 0.779052, -0.251146, -0.251146, -0.251146, 0.098377, 0.098377, 0.098377, 0.056163, 0.082588, 0.093911, 0.093911, 0.168998, 0.168998, 0.168998, 0.092585, 0.171261, 0.171261, 0.171261, 0.180915]"
CC(C)(C)n1c(N)nc2cc(C(F)(F)F)ccc12,"[-0.421435, 0.378337, -0.421435, -0.421435, -0.203485, 0.544756, -0.700701, -0.695213, 0.177106, -0.176662, -0.155611, 0.771159, -0.262316, -0.262316, -0.262316, -0.115878, -0.170863, 0.107405, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.376867, 0.376867, 0.134539, 0.11812, 0.136028]"
Cc1ccc(C)c(N(C(C)C(=O)N(C)C)S(C)(=O)=O)c1,"[-0.372496, 0.159737, -0.157641, -0.150313, 0.084188, -0.371879, 0.11559, -0.374065, 0.074029, -0.377613, 0.472419, -0.641671, -0.07034, -0.217293, -0.235033, 1.267632, -0.555879, -0.655509, -0.645323, -0.215877, 0.120852, 0.120003, 0.118226, 0.114467, 0.114294, 0.125988, 0.100158, 0.127286, 0.085233, 0.126178, 0.130319, 0.113, 0.11533, 0.114517, 0.110216, 0.11909, 0.135507, 0.103155, 0.22562, 0.209555, 0.214292, 0.12405]"
C=CCCC(=O)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.369929, -0.02957, -0.113717, -0.270427, 0.556788, -0.492394, -0.37054, 0.023508, -0.567822, 0.706327, -0.230729, -0.230729, -0.230729, 0.706327, -0.230729, -0.230729, -0.230729, 0.138048, 0.138048, 0.096038, 0.082937, 0.082937, 0.140047, 0.140047, 0.17642, 0.17642, 0.434879]"
[O-][N+](=O)/N=C(/N(C(=O)C)C[C@@H]1COCC1)N(C(=O)C)CC,"[-0.504328, 0.765547, -0.464259, -0.518396, 0.513494, -0.216463, 0.661379, -0.492308, -0.526921, -0.060609, -0.016434, 0.031485, -0.365182, 0.084252, -0.183669, -0.297216, 0.633994, -0.61128, -0.495829, 0.039219, -0.364732, 0.181724, 0.181724, 0.181724, 0.110643, 0.110643, 0.073975, 0.064111, 0.064111, 0.055787, 0.055787, 0.096775, 0.096775, 0.181724, 0.181724, 0.181724, 0.100259, 0.100259, 0.122929, 0.122929, 0.122929]"
s1c(N)nc(-c2cc(P([O-])([O-])=O)ccc2)c1CCC,"[-0.187311, 0.380587, -0.657438, -0.460056, 0.149449, 0.02278, -0.107728, -0.10564, 1.272867, -0.912573, -0.917883, -0.910143, -0.074853, -0.134211, -0.178701, -0.067822, -0.135065, -0.059037, -0.316674, 0.266375, 0.310217, 0.089511, 0.088339, 0.04282, 0.054337, 0.116476, 0.084641, 0.046913, 0.058309, 0.094267, 0.064988, 0.082261]"
c1csc(C(c2nnn[n-]2)[NH+]2CC[NH2+]CC2)c1,"[-0.109764, -0.174888, 0.060518, -0.042008, 0.011183, 0.236116, -0.379474, -0.230383, -0.230383, -0.379474, -0.032623, -0.074421, -0.029464, -0.192003, -0.029464, -0.074421, -0.144776, 0.133529, 0.172009, 0.175098, 0.315919, 0.142774, 0.142774, 0.136218, 0.136218, 0.37876, 0.37876, 0.136218, 0.136218, 0.142774, 0.142774, 0.145682]"
CC(C([NH3+])Cc1ccccc1Br)[NH+](C)C,"[-0.402885, 0.105475, 0.148125, -0.469575, -0.242519, 0.062007, -0.149292, -0.090366, -0.078585, -0.145642, 0.05088, -0.1134, 0.043909, -0.238896, -0.238896, 0.13488, 0.13488, 0.13488, 0.121708, 0.102699, 0.400491, 0.400491, 0.400491, 0.12114, 0.12114, 0.143325, 0.11473, 0.117613, 0.132931, 0.334338, 0.140653, 0.140653, 0.140653, 0.140653, 0.140653, 0.140653]"
Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1,"[-0.414183, 0.401033, -0.350832, 0.401033, -0.414183, -0.556175, 0.571723, -0.465058, 0.510573, -0.553888, -0.133605, 0.571458, -0.592169, -0.256803, 0.197982, -0.142254, -0.191219, 0.234295, -0.143936, 0.042108, -0.09408, -0.209098, -0.556175, 0.138353, 0.138353, 0.138353, 0.153289, 0.138353, 0.138353, 0.138353, 0.380216, 0.155894, 0.155894, 0.143016, 0.163324, 0.161703]"
O=C1OC(C)(C)C(C)=c2c1cc1c(c2)C(=O)OC(C)(C)C=1C,"[-0.655152, 0.619194, -0.32664, 0.35413, -0.422086, -0.427447, 0.055074, -0.37084, -0.006951, -0.108554, -0.065216, -0.003418, -0.108803, -0.062025, 0.619423, -0.654579, -0.328932, 0.358107, -0.430456, -0.424955, 0.052646, -0.370155, 0.132983, 0.133156, 0.138415, 0.132268, 0.137604, 0.139506, 0.138425, 0.132343, 0.140358, 0.127194, 0.126521, 0.132862, 0.138605, 0.139853, 0.139084, 0.133747, 0.134141, 0.13819, 0.13226, 0.140119]"
CC(C)(C)OC(=O)N1CCCC(c2nnco2)C1,"[-0.433426, 0.455777, -0.433426, -0.433426, -0.347469, 0.691185, -0.674403, -0.242525, -0.01364, -0.138976, -0.142393, -0.090336, 0.384146, -0.368699, -0.334363, 0.21712, -0.18403, -0.031661, 0.126, 0.126, 0.126, 0.126, 0.126, 0.126, 0.126, 0.126, 0.126, 0.075038, 0.075038, 0.092084, 0.092084, 0.088552, 0.088552, 0.120634, 0.185639, 0.084461, 0.084461]"
O=C([O-])C1(c2ccc3c(c2)OCO3)CC2(CCCC2)C1,"[-0.83727, 0.69778, -0.824585, -0.00362, 0.069425, -0.16355, -0.201966, 0.146465, 0.161578, -0.257459, -0.283379, 0.235499, -0.286006, -0.231955, 0.177695, -0.167959, -0.120187, -0.120972, -0.166132, -0.23041, 0.110216, 0.140844, 0.141035, 0.081006, 0.08039, 0.085805, 0.082891, 0.068436, 0.071808, 0.062164, 0.060786, 0.060961, 0.061857, 0.068877, 0.067196, 0.081696, 0.08104]"
[NH3+]C(c1cccs1)c1c(C2CC2)oc2c1CCC2,"[-0.465908, 0.17862, -0.049299, -0.162152, -0.108944, -0.193893, 0.066669, -0.167211, 0.168146, -0.082009, -0.220191, -0.216558, -0.202212, 0.168667, -0.083167, -0.142608, -0.099455, -0.191257, 0.383006, 0.406621, 0.400368, 0.120057, 0.132916, 0.131334, 0.165651, 0.103555, 0.114753, 0.116026, 0.118695, 0.118002, 0.079218, 0.072838, 0.077887, 0.077338, 0.092535, 0.091963]"
NC(=[NH2+])N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"[-0.701815, 0.618837, -0.704124, -0.211907, -0.067255, -0.042328, -0.31774, 1.134024, -0.615636, -0.615636, -0.127842, -0.056335, -0.151281, 0.179243, -0.126529, -0.151281, -0.056335, -0.042328, -0.067255, 0.412676, 0.412676, 0.412112, 0.412112, 0.115555, 0.115555, 0.104115, 0.104115, 0.140036, 0.1576, 0.1576, 0.140036, 0.104115, 0.104115, 0.115555, 0.115555]"
O=C1NC(CO)C(=O)N2CCN(C(=O)c3cccc(F)c3F)CC12,"[-0.668554, 0.553959, -0.403682, 0.018471, 0.081011, -0.613468, 0.482961, -0.662609, -0.163206, -0.030481, -0.053261, -0.144354, 0.519371, -0.652437, -0.142806, -0.112397, -0.073578, -0.199914, 0.185199, -0.134669, 0.152687, -0.122948, -0.054582, -0.007854, 0.373349, 0.118303, 0.06801, 0.06801, 0.442422, 0.103986, 0.103986, 0.106525, 0.106525, 0.134295, 0.126128, 0.163245, 0.101499, 0.101499, 0.129357]"
S=C1N=C(N)[C@H](Cc2cc(OC)c(OC)c(OC)c2)C(=O)N1,"[-0.729579, 0.519208, -0.618762, 0.541225, -0.552891, -0.224625, -0.156935, 0.135631, -0.292317, 0.181448, -0.243213, -0.129375, 0.018201, -0.225679, -0.136269, 0.181448, -0.243213, -0.129375, -0.292317, 0.613999, -0.567835, -0.421678, 0.398423, 0.398423, 0.178986, 0.111804, 0.111804, 0.135714, 0.100715, 0.100715, 0.100715, 0.102752, 0.102752, 0.102752, 0.100715, 0.100715, 0.100715, 0.135714, 0.389491]"
CC1C(=O)N(C(C)(C)C(=O)[O-])c2cc(N)ccc2S1=O,"[-0.335747, -0.166237, 0.535347, -0.592692, -0.216969, 0.204415, -0.399255, -0.399255, 0.660577, -0.805199, -0.816928, 0.211192, -0.307668, 0.351143, -0.66477, -0.247401, -0.068542, -0.209668, 0.555133, -0.730832, 0.129932, 0.129932, 0.129932, 0.155858, 0.126285, 0.126285, 0.126285, 0.126285, 0.126285, 0.126285, 0.147936, 0.36803, 0.36803, 0.136337, 0.119656]"
Brc1ccc(C(=O)C[N+]23C[NH+]4C[NH+](C2)C[NH+](C3)C4)cc1,"[-0.109201, 0.141322, -0.140024, -0.064874, -0.063217, 0.454513, -0.463145, -0.233175, 0.154757, -0.057993, -0.00395, -0.037144, 0.018961, -0.059741, -0.040531, 0.024045, -0.063133, -0.035831, -0.052342, -0.140685, 0.143925, 0.148818, 0.211607, 0.210697, 0.219386, 0.217274, 0.418227, 0.213321, 0.214324, 0.420398, 0.217886, 0.188002, 0.211708, 0.214382, 0.412057, 0.217792, 0.196406, 0.214787, 0.211433, 0.123765, 0.145193]"
[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]"
CCC(C)(C)COC(=O)c1c(C)cc(C)[nH]c1=O,"[-0.319579, -0.128985, 0.188619, -0.384391, -0.380882, 0.007785, -0.255203, 0.653316, -0.625071, -0.342867, 0.259151, -0.385575, -0.343502, 0.359334, -0.418541, -0.357418, 0.558616, -0.7105, 0.100787, 0.100787, 0.100787, 0.069623, 0.069623, 0.108039, 0.108039, 0.108039, 0.108039, 0.108039, 0.108039, 0.080375, 0.080375, 0.13863, 0.13863, 0.13863, 0.147964, 0.145564, 0.145564, 0.145564, 0.374552]"
Cn1nccc1COC(=O)c1cc(-c2ccccn2)ccc1Cl,"[-0.261415, 0.192649, -0.43205, 0.006844, -0.273689, 0.065769, 0.021188, -0.285549, 0.620316, -0.55532, -0.118494, -0.125098, 0.022856, 0.22519, -0.183577, -0.025809, -0.150073, 0.10502, -0.439919, -0.094165, -0.142824, 0.127621, -0.096135, 0.121883, 0.129396, 0.139969, 0.130171, 0.159028, 0.1054, 0.11978, 0.148186, 0.135112, 0.122813, 0.128159, 0.092654, 0.119321, 0.144794]"
O[C@@]1(CCC)[C@@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3[N@@H+]([C@H]2CC3)C1,"[-0.646248, 0.321161, -0.240283, -0.064509, -0.325935, -0.155625, -0.019714, 0.068869, -0.15105, -0.15649, 0.148946, -0.375279, -0.161033, -0.147499, -0.222128, 0.12444, -0.05991, 0.125568, -0.173589, -0.178093, -0.135538, 0.437939, 0.092867, 0.103343, 0.067831, 0.067439, 0.100358, 0.100823, 0.099475, 0.104221, 0.077857, 0.110923, 0.108079, 0.117468, 0.117761, 0.116773, 0.106709, 0.109519, 0.118676, 0.09252, 0.103247, 0.350678, 0.090248, 0.094304, 0.09138, 0.094529, 0.094224, 0.120856, 0.133892]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)[O-],"[-0.409329, 0.272394, -0.207263, 0.408831, -0.433073, 0.676511, -0.65425, -0.268937, 0.181721, -0.163796, -0.089441, -0.09782, -0.089615, -0.169703, 0.549536, -0.586726, -0.277248, -0.193004, 0.735879, -0.821951, -0.814944, 0.145933, 0.145933, 0.145933, 0.41918, 0.131281, 0.111871, 0.108943, 0.111871, 0.131281]"
OC[C@@H]([N+]1(C)Cc2c(cccc2)C1)Cc1c2c([nH]c1)cccc2,"[-0.603548, 0.068011, 0.037521, 0.17747, -0.292251, -0.108801, 0.0381, 0.040476, -0.138792, -0.10791, -0.098234, -0.143267, -0.112234, -0.206501, -0.054488, -0.051159, 0.159067, -0.298587, -0.0539, -0.200304, -0.126139, -0.145596, -0.144222, 0.438101, 0.104852, 0.06355, 0.098211, 0.155941, 0.152814, 0.161236, 0.149543, 0.123011, 0.124139, 0.111592, 0.110366, 0.124667, 0.144948, 0.13982, 0.103502, 0.10919, 0.377342, 0.130112, 0.124824, 0.104645, 0.102824, 0.110057]"
Nc1ncc(I)cc1OC1CC1,"[-0.686437, 0.369136, -0.495004, 0.042575, -0.005803, -0.112683, -0.209554, 0.130259, -0.236074, 0.15997, -0.265505, -0.265505, 0.368115, 0.368115, 0.098723, 0.145789, 0.082159, 0.127931, 0.127931, 0.127931, 0.127931]"
CN(c1ccc(F)cc1)c1cn2c(nc(=O)n2C(C)(C)C)s1,"[-0.222581, -0.119803, 0.129949, -0.138799, -0.217937, 0.299542, -0.169511, -0.217937, -0.138799, 0.08326, -0.189536, 0.071974, 0.26685, -0.662143, 0.623477, -0.653653, -0.171756, 0.357273, -0.41645, -0.41645, -0.41645, 0.054051, 0.118541, 0.118541, 0.118541, 0.138466, 0.154324, 0.154324, 0.138466, 0.173453, 0.127864, 0.127864, 0.127864, 0.127864, 0.127864, 0.127864, 0.127864, 0.127864, 0.127864]"
S1(=O)(=O)[C@H]2N(C(=O)/C2=C/c2ncccc2)C(C([O-])=O)=C(C)[C@H]1C,"[1.092432, -0.625652, -0.655753, -0.108722, -0.154304, 0.499064, -0.526854, -0.077349, -0.097082, 0.252768, -0.441308, 0.116132, -0.13726, -0.028903, -0.168785, -0.049148, 0.694624, -0.794278, -0.797555, 0.048114, -0.358962, -0.123663, -0.346612, 0.174011, 0.159338, 0.095074, 0.132904, 0.128742, 0.144034, 0.131762, 0.129101, 0.126137, 0.173426, 0.129097, 0.12391, 0.141519]"
COC(=O)c1cc(-c2ncccc2O)ccc1Cl,"[-0.126965, -0.255683, 0.623816, -0.590473, -0.126854, -0.12056, 0.048728, 0.100864, -0.417431, 0.061119, -0.115253, -0.190568, 0.257914, -0.510248, -0.091404, -0.150879, 0.141127, -0.117708, 0.125002, 0.11261, 0.114913, 0.125417, 0.087381, 0.124524, 0.156579, 0.462427, 0.127416, 0.144189]"
COc1c2c(cc3c1C(n1cncn1)[NH+](C)CC3)OCO2,"[-0.12817, -0.179304, 0.139504, 0.01868, 0.196663, -0.289908, 0.097373, -0.177182, 0.148861, 0.07232, 0.143325, -0.498568, 0.17647, -0.362658, -0.006945, -0.250963, -0.029399, -0.191069, -0.262601, 0.223188, -0.244788, 0.108918, 0.108918, 0.108918, 0.154055, 0.153096, 0.160458, 0.148357, 0.352382, 0.150158, 0.150158, 0.150158, 0.124729, 0.124729, 0.115333, 0.115333, 0.089737, 0.089737]"
COc1ccc(C(C[NH3+])(OC)OC)cc1C(C)C,"[-0.141195, -0.177555, 0.215125, -0.236623, -0.097434, -0.074573, 0.377473, -0.073717, -0.418439, -0.32309, -0.125629, -0.32309, -0.125629, -0.164144, -0.024481, 0.112477, -0.364441, -0.364441, 0.104812, 0.104812, 0.104812, 0.128209, 0.114143, 0.118962, 0.118962, 0.393451, 0.393451, 0.393451, 0.097605, 0.097605, 0.097605, 0.097605, 0.097605, 0.097605, 0.105041, 0.05215, 0.10192, 0.10192, 0.10192, 0.10192, 0.10192, 0.10192]"
NC(=[NH2+])c1ccccc1-n1ccnc1[C@H](O)C(=O)[O-],"[-0.617355, 0.560504, -0.603213, -0.10185, -0.091886, -0.084366, -0.057027, -0.154085, 0.138545, -0.053776, -0.105068, -0.027505, -0.516575, 0.227214, 0.03754, -0.553571, 0.670182, -0.78109, -0.802704, 0.413992, 0.413992, 0.376174, 0.376174, 0.134876, 0.127212, 0.122958, 0.146442, 0.161292, 0.13049, 0.094722, 0.417762]"
O=C(Cc1ccccc1)Nn1c(-c2ccc(F)cc2)csc1=O,"[-0.64018, 0.610772, -0.325575, 0.125092, -0.158185, -0.095246, -0.106936, -0.095246, -0.158185, -0.339865, -0.008541, 0.109237, 0.011437, -0.093962, -0.224027, 0.305829, -0.168437, -0.224027, -0.093962, -0.288246, 0.024609, 0.423721, -0.576778, 0.14275, 0.14275, 0.108414, 0.10967, 0.108071, 0.10967, 0.108414, 0.376931, 0.132741, 0.153263, 0.153263, 0.132741, 0.208022]"
C[NH+](C)C1(C)CCN(C(=O)OCc2ccccc2)CC1,"[-0.245547, 0.012154, -0.245547, 0.268479, -0.427383, -0.245222, -0.005402, -0.212308, 0.68678, -0.706021, -0.305509, 0.035724, 0.064224, -0.146217, -0.095359, -0.103345, -0.095359, -0.146217, -0.005402, -0.245222, 0.145678, 0.145678, 0.145678, 0.332742, 0.145678, 0.145678, 0.145678, 0.137142, 0.137142, 0.137142, 0.117165, 0.117165, 0.088142, 0.088142, 0.083396, 0.083396, 0.116117, 0.10792, 0.108366, 0.10792, 0.116117, 0.088142, 0.088142, 0.117165, 0.117165]"
Clc1nc2n([C@@H]3O[C@H](C=C)[C@@H](O)[C@H]3O)cnc2c(NOC)n1,"[-0.119776, 0.47269, -0.530001, 0.298187, -0.126506, 0.229127, -0.36689, 0.151057, -0.110498, -0.313841, 0.139926, -0.602877, 0.121412, -0.605173, 0.164562, -0.446482, -0.021927, 0.359494, -0.230312, -0.164598, -0.157559, -0.527241, 0.085415, 0.079599, 0.112682, 0.143193, 0.143193, 0.066157, 0.443759, 0.088552, 0.42977, 0.132522, 0.346569, 0.105272, 0.105272, 0.105272]"
COCC([NH2+]Cc1c(C)cc(C)c(CO)c1C)c1ccnn1C,"[-0.141891, -0.253229, -0.005996, 0.061373, -0.223537, -0.048811, -0.076367, 0.130077, -0.381154, -0.234761, 0.134605, -0.376708, -0.090881, 0.105469, -0.628524, 0.083602, -0.384741, 0.0428, -0.266925, 0.003992, -0.427028, 0.211372, -0.266576, 0.092985, 0.107627, 0.090691, 0.100124, 0.087737, 0.133422, 0.344236, 0.33768, 0.107134, 0.127322, 0.127642, 0.124706, 0.129084, 0.112742, 0.121508, 0.123966, 0.12226, 0.04738, 0.073586, 0.412232, 0.135882, 0.133062, 0.126265, 0.165733, 0.133125, 0.137569, 0.137623, 0.140512]"
[O-]C(=O)CCc1ccc(C#Cc2c(CC)cccc2)cc1,"[-0.875705, 0.749897, -0.824857, -0.279438, -0.14304, 0.115519, -0.156116, -0.127095, 0.117095, -0.143469, -0.139241, 0.068688, 0.074109, -0.112556, -0.323556, -0.157281, -0.093366, -0.112414, -0.127358, -0.127931, -0.153674, 0.111164, 0.113663, 0.086522, 0.086306, 0.118475, 0.113558, 0.081639, 0.081979, 0.103301, 0.102051, 0.106805, 0.110539, 0.107687, 0.109638, 0.111512, 0.114523, 0.11243]"
CC(=O)N[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.49419, 0.662334, -0.696527, -0.462941, 0.30106, -0.243731, 0.057134, -0.201143, 0.056702, -0.236885, 0.258506, -0.299776, -0.236137, -0.281004, -0.247096, 0.15204, 0.15204, 0.15204, 0.337884, 0.093993, 0.093993, 0.064838, 0.081143, 0.081143, 0.064838, 0.098232, 0.098232, 0.098232, 0.098232, 0.104414, 0.104414, 0.093993, 0.093993]"
O=C1[C@]2(O)C(C)(C)[C@@H](CCC(=C)C[C@H](O)/C=C(/C)C1)CC[C@H]2O,"[-0.488423, 0.443527, 0.100429, -0.56576, 0.144108, -0.391018, -0.362985, -0.032897, -0.14471, -0.169436, 0.16859, -0.450843, -0.233865, 0.27576, -0.650005, -0.27215, 0.184435, -0.383092, -0.309707, -0.141777, -0.197149, 0.199144, -0.644694, 0.408339, 0.098441, 0.119103, 0.116589, 0.10739, 0.107204, 0.114488, 0.042158, 0.07303, 0.075371, 0.083886, 0.087816, 0.137447, 0.139557, 0.095191, 0.100949, 0.038142, 0.431547, 0.113278, 0.119277, 0.118112, 0.118942, 0.114677, 0.15176, 0.077818, 0.077162, 0.085918, 0.084189, 0.061112, 0.423628]"
CC(C)(Nc1ccnn1Cc1ccc(Cl)cc1)C(=O)[O-],"[-0.399093, 0.221935, -0.399093, -0.486153, 0.266927, -0.320403, 0.003913, -0.457222, 0.108475, -0.093039, 0.07202, -0.11772, -0.158227, 0.152581, -0.158016, -0.158227, -0.11772, 0.670545, -0.807227, -0.808285, 0.118239, 0.118239, 0.118239, 0.118239, 0.118239, 0.118239, 0.28423, 0.158447, 0.126661, 0.105851, 0.105851, 0.113377, 0.133401, 0.133401, 0.113377]"
C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1=O,"[-0.365748, -0.016935, 0.000213, -0.103578, 0.327405, -0.42782, -0.329492, 0.288534, -0.389849, -0.374691, 1.127402, -0.661741, -0.661741, -0.128873, -0.041073, -0.158804, 0.182975, -0.131379, -0.158804, -0.041073, 0.495336, -0.599543, 0.280487, 0.137335, 0.137335, 0.15544, 0.15544, 0.15544, 0.156249, 0.141661, 0.141661, 0.141661, 0.133645, 0.149641, 0.149641, 0.133645]"
Cc1cc(C)c(C(N)=O)c(-c2cccc3ccsc23)n1,"[-0.411533, 0.350446, -0.26296, 0.211708, -0.382219, -0.21088, 0.648153, -0.666382, -0.708672, 0.222561, -0.026048, -0.128658, -0.101856, -0.137052, 0.066921, -0.166008, -0.162896, 0.02829, -0.03394, -0.494193, 0.133359, 0.133359, 0.133359, 0.144069, 0.131867, 0.131867, 0.131867, 0.381165, 0.381165, 0.120304, 0.112783, 0.122394, 0.139067, 0.168595]"
S(C(=O)C(O)C)CC(C(=O)OCC)C([NH3+])C([O-])=O,"[-0.115177, 0.345236, -0.416414, 0.216877, -0.622715, -0.406597, -0.144976, -0.163502, 0.611089, -0.584445, -0.286803, 0.130619, -0.374127, 0.048343, -0.427467, 0.668251, -0.76662, -0.766569, 0.08629, 0.431472, 0.133312, 0.127372, 0.132534, 0.133792, 0.118297, 0.120633, 0.068223, 0.082139, 0.116967, 0.119792, 0.126338, 0.125332, 0.381277, 0.343627, 0.407602]"
CCc1nc2ccccc2n1CC(C)([NH2+]C)C(N)=O,"[-0.316688, -0.17287, 0.335807, -0.587404, 0.158912, -0.165802, -0.112936, -0.102348, -0.179869, 0.085544, -0.106561, -0.105036, 0.147012, -0.432738, -0.181994, -0.216731, 0.56923, -0.645151, -0.640583, 0.114673, 0.114673, 0.114673, 0.108144, 0.108144, 0.12472, 0.108899, 0.110243, 0.133974, 0.125994, 0.125994, 0.152117, 0.152117, 0.152117, 0.367603, 0.367603, 0.142785, 0.142785, 0.142785, 0.380082, 0.380082]"
Cc1csc2nc(Cl)c(C[NH+](C)CCO)n12,"[-0.397809, 0.238553, -0.30351, 0.100346, 0.236712, -0.539973, 0.152115, -0.042911, 0.00516, -0.090648, 0.049201, -0.255627, -0.082597, 0.099095, -0.618096, -0.054913, 0.148911, 0.148911, 0.148911, 0.207231, 0.151467, 0.151467, 0.246232, 0.153052, 0.153052, 0.153052, 0.131062, 0.131062, 0.066497, 0.066497, 0.447499]"
Cc1cnn(C(C)C2CC2)c1NC(=O)c1coc2c1C(=O)CCC2,"[-0.333973, -0.017085, -0.083715, -0.397853, 0.064189, 0.145489, -0.387259, -0.061818, -0.236611, -0.236611, 0.176146, -0.4222, 0.603844, -0.634771, -0.140989, 0.014057, -0.144877, 0.277295, -0.211733, 0.496967, -0.534848, -0.264781, -0.095335, -0.221604, 0.118374, 0.118374, 0.118374, 0.136941, 0.05757, 0.124831, 0.124831, 0.124831, 0.088527, 0.11325, 0.11325, 0.11325, 0.11325, 0.351807, 0.170479, 0.12008, 0.12008, 0.086722, 0.086722, 0.123266, 0.123266]"
OC(C#CC1(O)CCCCC1)C(Cl)(Cl)Cl,"[-0.601216, 0.196881, -0.16346, -0.147338, 0.405312, -0.649473, -0.212929, -0.113929, -0.123144, -0.113929, -0.212929, 0.263603, -0.121394, -0.121394, -0.121394, 0.461655, 0.147272, 0.428953, 0.096341, 0.096341, 0.07046, 0.07046, 0.065824, 0.065824, 0.07046, 0.07046, 0.096341, 0.096341]"
OCc1ccc(C(F)(F)F)cc1Br,"[-0.629137, 0.098905, 0.036735, -0.114292, -0.089206, -0.110592, 0.762446, -0.25444, -0.25444, -0.25444, -0.135818, 0.074368, -0.111669, 0.442871, 0.060626, 0.060626, 0.133761, 0.135194, 0.148503]"
Cc1cc2c(o1)c1cnn(CCC(N)=O)c(=O)c1n2C(C)C,"[-0.420501, 0.323114, -0.355568, 0.080895, 0.081028, -0.197106, -0.09219, 0.038965, -0.318413, 0.051022, -0.029734, -0.300553, 0.685926, -0.716913, -0.725149, 0.41131, -0.646762, -0.039174, -0.040214, 0.226764, -0.392456, -0.393226, 0.145492, 0.145492, 0.145492, 0.179503, 0.127078, 0.090874, 0.090874, 0.132788, 0.132788, 0.393464, 0.393464, 0.063339, 0.121381, 0.121381, 0.121381, 0.121381, 0.121381, 0.121381]"
Cc1ccc(-c2nc3c(Cc4ccco4)c(N)nn3c(N)c2C#N)o1,"[-0.411106, 0.316411, -0.280848, -0.190491, 0.117727, 0.217955, -0.487033, 0.256299, -0.191289, -0.181959, 0.219016, -0.264879, -0.203823, -0.007266, -0.171192, 0.376931, -0.672807, -0.498112, 0.02622, 0.412492, -0.612961, -0.261198, 0.354086, -0.56509, -0.224, 0.140428, 0.140428, 0.140428, 0.164075, 0.157357, 0.11862, 0.11862, 0.156457, 0.147133, 0.132669, 0.356491, 0.356491, 0.398859, 0.398859]"
Cc1nnc(NC(O)=CSc2ncccn2)s1,"[-0.392771, 0.239201, -0.344026, -0.426884, 0.333177, -0.373242, 0.447061, -0.505661, -0.411818, -0.006307, 0.357821, -0.438228, 0.171308, -0.213269, 0.171308, -0.438228, -0.006896, 0.146688, 0.146688, 0.146688, 0.391063, 0.469297, 0.160459, 0.114338, 0.147895, 0.114338]"
COC(=O)C(CSc1cc(NC(C)=O)ccc1O)NC(C)=O,"[-0.129487, -0.242569, 0.5942, -0.578932, 0.043575, -0.196172, -0.12856, -0.046908, -0.194746, 0.196333, -0.434854, 0.675991, -0.491774, -0.746915, -0.145154, -0.226409, 0.294812, -0.528095, -0.435052, 0.669003, -0.488729, -0.701265, 0.115281, 0.115281, 0.115281, 0.107756, 0.122335, 0.122335, 0.133979, 0.362522, 0.15892, 0.15892, 0.15892, 0.127686, 0.151042, 0.466271, 0.351643, 0.157846, 0.157846, 0.157846]"
CCc1c(N)c(=O)n(-c2ccccc2Cl)n1C,"[-0.312825, -0.11959, 0.075413, -0.006518, -0.671424, 0.410564, -0.650719, -0.157966, 0.095024, -0.145867, -0.090244, -0.073307, -0.154964, 0.083852, -0.109143, -0.003346, -0.250145, 0.106878, 0.106878, 0.106878, 0.102243, 0.102243, 0.338043, 0.338043, 0.134453, 0.116695, 0.120234, 0.140611, 0.122668, 0.122668, 0.122668]"
COc1cc(C)c(S(=O)(=O)NC(C)C)c(C)c1N,"[-0.128325, -0.193053, 0.188491, -0.297317, 0.186493, -0.386585, -0.271114, 1.235478, -0.669813, -0.669813, -0.587186, 0.287681, -0.395095, -0.395095, 0.088244, -0.36205, 0.110206, -0.697751, 0.107988, 0.107988, 0.107988, 0.141971, 0.122193, 0.122193, 0.122193, 0.343059, 0.029676, 0.118002, 0.118002, 0.118002, 0.118002, 0.118002, 0.118002, 0.125606, 0.125606, 0.125606, 0.333263, 0.333263]"
CC(Cn1ccnc1)[NH2+]C1(C(=O)[O-])CCCCC1,"[-0.397853, 0.178625, -0.12383, 0.034192, -0.130181, -0.034655, -0.544151, 0.103051, -0.283178, 0.130263, 0.645425, -0.767005, -0.771175, -0.197573, -0.114575, -0.123197, -0.111057, -0.193665, 0.132199, 0.132199, 0.132199, 0.090724, 0.126153, 0.126153, 0.157152, 0.126563, 0.142875, 0.351304, 0.351304, 0.104211, 0.104211, 0.069651, 0.069651, 0.068135, 0.068135, 0.069651, 0.069651, 0.104211, 0.104211]"
O=c1n(C)c(N)nc([C@@H]2[C@H](c3ccc(-c4cc(OC)ncc4)cc3)C2)c1,"[-0.708698, 0.54443, -0.143543, -0.217242, 0.559332, -0.67448, -0.591608, 0.338893, -0.103218, -0.058125, 0.093827, -0.139686, -0.137086, 0.04742, 0.136967, -0.308503, 0.437387, -0.250271, -0.125691, -0.503431, 0.123707, -0.231199, -0.131298, -0.136418, -0.253291, -0.448217, 0.127772, 0.127772, 0.127772, 0.386302, 0.386302, 0.109832, 0.096816, 0.114129, 0.110104, 0.148672, 0.104342, 0.104342, 0.104342, 0.091897, 0.125381, 0.110104, 0.114129, 0.116928, 0.116928, 0.156175]"
CS(=O)(=O)Nc1cccc(NS(C)(=O)=O)c1O,"[-0.572201, 1.338434, -0.671073, -0.671073, -0.552936, 0.148749, -0.212505, -0.090499, -0.212505, 0.148749, -0.552936, 1.338434, -0.572201, -0.671073, -0.671073, 0.133687, -0.511121, 0.220154, 0.220154, 0.220154, 0.363598, 0.122834, 0.110762, 0.122834, 0.363598, 0.220154, 0.220154, 0.220154, 0.448589]"
s1c2c(nc1SCCNC(=O)N(OC)C)cccc2,"[0.003413, -0.013216, 0.18338, -0.423617, 0.150677, -0.022118, -0.171445, 0.042079, -0.43194, 0.602104, -0.670865, -0.083313, -0.215947, -0.158178, -0.26496, -0.164874, -0.097238, -0.10162, -0.130348, 0.122487, 0.133131, 0.077808, 0.089116, 0.36211, 0.120317, 0.09755, 0.098326, 0.114233, 0.130572, 0.136953, 0.129114, 0.112267, 0.114814, 0.129225]"
O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1,"[-0.700241, 0.605446, -0.468407, 0.229296, 0.022261, -0.126508, -0.062087, -0.090577, -0.072388, -0.097554, 0.512022, -0.5315, -0.244185, 0.250653, -0.262707, 0.042811, -0.381977, 0.057663, 0.142228, -0.153551, -0.081849, -0.088381, -0.081849, -0.153551, 0.375965, 0.087093, 0.144978, 0.121008, 0.119038, 0.124553, 0.15148, 0.136885, 0.113524, 0.11, 0.113524, 0.136885]"
Cc1cccc(C(C(C)[NH3+])[NH+](CCC#N)C2CC2)c1,"[-0.376498, 0.171977, -0.158128, -0.08374, -0.146786, 0.039085, -0.012002, 0.19868, -0.431508, -0.475894, -0.034337, -0.047155, -0.22655, 0.402257, -0.533988, 0.056382, -0.251123, -0.251123, -0.202641, 0.122109, 0.122109, 0.122109, 0.116233, 0.11088, 0.123793, 0.133552, 0.116995, 0.15211, 0.15211, 0.15211, 0.401021, 0.401021, 0.401021, 0.310781, 0.115919, 0.115919, 0.178796, 0.178796, 0.140722, 0.140997, 0.140997, 0.140997, 0.140997, 0.130994]"
CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCc1ccoc1,"[-0.362531, -0.003395, -0.218086, 0.180214, -0.343651, 0.599192, -0.610975, 0.04729, -0.372069, -0.167849, -0.110476, -0.184471, 0.108624, -0.372535, -0.138771, 0.261363, -0.608387, -0.228034, -0.142278, 0.042895, -0.272824, 0.01412, -0.159814, -0.061264, 0.111525, 0.111525, 0.111525, 0.069982, 0.096514, 0.096514, 0.060249, 0.120801, 0.120801, 0.120801, 0.090985, 0.090985, 0.078678, 0.078678, 0.08378, 0.08378, 0.10807, 0.10807, 0.10807, 0.084361, 0.406272, 0.086246, 0.086246, 0.089485, 0.089485, 0.154893, 0.124543, 0.130847]"
CC(C)(C)C(=O)N=c1ccn(Cc2ccccc2)cc1,"[-0.370787, 0.149867, -0.370787, -0.370787, 0.572567, -0.661533, -0.625594, 0.337727, -0.247879, 0.037019, 0.035705, -0.099284, 0.070909, -0.149114, -0.091309, -0.103489, -0.091309, -0.149114, 0.037019, -0.247879, 0.108113, 0.108113, 0.108113, 0.108113, 0.108113, 0.108113, 0.108113, 0.108113, 0.108113, 0.140576, 0.146179, 0.121269, 0.121269, 0.112549, 0.108057, 0.107771, 0.108057, 0.112549, 0.146179, 0.140576]"
[O-]C(=O)c1cnc(C#C/C=C/C2=C(C)CCCC2(C)C)cc1,"[-0.821032, 0.695244, -0.817599, -0.105666, 0.120029, -0.455347, 0.308416, -0.220422, -0.032234, -0.087164, -0.038867, -0.068547, 0.106832, -0.378015, -0.165336, -0.118979, -0.177444, 0.204079, -0.386614, -0.390212, -0.165622, -0.027754, 0.0945, 0.132444, 0.104897, 0.112104, 0.10462, 0.115876, 0.080583, 0.081287, 0.068462, 0.068799, 0.076011, 0.076162, 0.104635, 0.110889, 0.110259, 0.106408, 0.104069, 0.111042, 0.139145, 0.120062]"
O=C(OC)c1[n+]2c(c3[n-]c4c(cccc4)c3c1)cn(-c1ccccc1)c2,"[-0.595863, 0.540875, -0.250341, -0.122264, -0.06937, 0.048547, 0.060818, 0.163238, -0.624842, 0.18761, -0.022968, -0.134328, -0.138386, -0.11, -0.193, -0.064429, -0.111421, -0.125123, 0.051567, 0.153593, -0.165912, -0.072837, -0.099503, -0.074007, -0.171607, 0.029316, 0.105584, 0.105702, 0.115988, 0.113828, 0.103924, 0.106109, 0.118239, 0.144944, 0.188832, 0.141048, 0.116817, 0.115882, 0.120146, 0.141378, 0.172218]"
NC(=O)C(C[NH2+]C1C2CCOC2C12CCC2)Cc1ccc(F)cc1,"[-0.688913, 0.644954, -0.712079, -0.147575, -0.021558, -0.19803, 0.053463, -0.116821, -0.19218, 0.076751, -0.389833, 0.122185, 0.063386, -0.18715, -0.120186, -0.18715, -0.195113, 0.076256, -0.120667, -0.235625, 0.294225, -0.17558, -0.235625, -0.120667, 0.389794, 0.389794, 0.128086, 0.117329, 0.117329, 0.330813, 0.330813, 0.135036, 0.104383, 0.097673, 0.097673, 0.070826, 0.070826, 0.059037, 0.091698, 0.091698, 0.078425, 0.078425, 0.091698, 0.091698, 0.104293, 0.104293, 0.125076, 0.145871, 0.145871, 0.125076]"
Clc1cc(Cl)c2ncnc(OCC3CCCO3)c2c1,"[-0.113568, 0.172831, -0.191992, 0.105783, -0.105984, 0.185912, -0.479379, 0.300167, -0.504587, 0.444796, -0.212816, -0.010576, 0.189286, -0.198833, -0.160618, 0.074082, -0.383551, -0.071664, -0.170055, 0.172666, 0.100714, 0.085318, 0.085318, 0.042605, 0.099355, 0.099355, 0.090896, 0.090896, 0.058067, 0.058067, 0.147509]"
Cc1cnc(=O)n(Cc2sccc2C#CCCO)c1,"[-0.366511, 0.037336, 0.163831, -0.552839, 0.632628, -0.707834, -0.071688, -0.055652, -0.057166, 0.080547, -0.176769, -0.15147, 0.083068, -0.180775, -0.064948, -0.125595, 0.142034, -0.643429, 0.032633, 0.126507, 0.131489, 0.125751, 0.123838, 0.129976, 0.128192, 0.17227, 0.140766, 0.114905, 0.113454, 0.051806, 0.051039, 0.442134, 0.130475]"
CCC(CC)(NS(N)(=O)=O)c1ccc(Cl)cc1,"[-0.321298, -0.159482, 0.256567, -0.159482, -0.321298, -0.628492, 1.415794, -0.836, -0.693557, -0.693557, 0.031216, -0.100939, -0.167433, 0.157508, -0.1568, -0.167433, -0.100939, 0.103045, 0.103045, 0.103045, 0.082795, 0.082795, 0.082795, 0.082795, 0.103045, 0.103045, 0.103045, 0.351562, 0.415543, 0.415543, 0.122512, 0.134251, 0.134251, 0.122512]"
OC(C#CC#CC(O)c1ccccc1)c1ccccc1,"[-0.613801, 0.254355, -0.109853, -0.056849, -0.056849, -0.109853, 0.254355, -0.613801, 0.037481, -0.143177, -0.095619, -0.102459, -0.095619, -0.143177, 0.037481, -0.143177, -0.095619, -0.102459, -0.095619, -0.143177, 0.443292, 0.073931, 0.073931, 0.443292, 0.112354, 0.110191, 0.106407, 0.110191, 0.112354, 0.112354, 0.110191, 0.106407, 0.110191, 0.112354]"
O=C(NN(c1ccccc1)C)C(=O)c1c2c(n(C)c1)cccc2,"[-0.639324, 0.460446, -0.313277, -0.070369, 0.139965, -0.171185, -0.084498, -0.107543, -0.084498, -0.171185, -0.258471, 0.352449, -0.545632, -0.191406, 0.009237, 0.092472, 0.075508, -0.237438, -0.012951, -0.179356, -0.095193, -0.115645, -0.126477, 0.34586, 0.123975, 0.109881, 0.109246, 0.109881, 0.123975, 0.116891, 0.116891, 0.116891, 0.132128, 0.132128, 0.132128, 0.149977, 0.126667, 0.110983, 0.109047, 0.107823]"
COC(=O)c1ccnn1COc1ccc(Cl)cc1,"[-0.131206, -0.235471, 0.57338, -0.569182, -0.051256, -0.207753, 0.001909, -0.345616, 0.161372, 0.115276, -0.282252, 0.262625, -0.203251, -0.137283, 0.123862, -0.162004, -0.137283, -0.203251, 0.115061, 0.115061, 0.115061, 0.165102, 0.142135, 0.104806, 0.104806, 0.144838, 0.137838, 0.137838, 0.144838]"
c1cncc(-c2nnc3n2N=C(c2cc4ccccc4o2)CS3)c1,"[-0.132749, 0.111638, -0.409051, 0.093579, -0.021729, 0.233629, -0.359484, -0.363241, 0.186071, 0.074803, -0.259947, 0.216646, 0.140983, -0.226442, 0.006779, -0.120314, -0.1221, -0.075855, -0.206343, 0.215674, -0.19582, -0.230767, 0.023237, -0.05902, 0.138015, 0.098186, 0.098023, 0.173823, 0.125418, 0.113493, 0.114549, 0.147842, 0.172795, 0.172795, 0.124885]"
O=C1NCc2cccc(NC(=O)C3CC3c3ccccc3)c21,"[-0.684452, 0.556159, -0.412833, -0.024059, 0.08822, -0.175074, -0.04798, -0.208805, 0.254646, -0.39845, 0.616092, -0.665864, -0.183602, -0.237631, -0.051082, 0.088478, -0.153676, -0.095702, -0.113754, -0.095702, -0.153676, -0.211354, 0.386661, 0.105009, 0.105009, 0.124235, 0.116452, 0.124424, 0.307975, 0.14651, 0.128805, 0.128805, 0.098252, 0.111899, 0.104358, 0.105453, 0.104358, 0.111899]"
Cc1ccc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)s1,"[-0.374892, 0.144586, -0.198732, -0.064028, -0.171423, 0.571183, -0.550269, -0.455298, 0.208876, -0.227385, -0.041957, -0.245568, 0.358972, -0.5621, -0.306171, 1.306979, -0.564131, -0.641898, -0.644835, 0.06947, 0.141232, 0.141232, 0.141232, 0.150675, 0.145459, 0.124328, 0.116633, 0.144755, 0.46634, 0.156145, 0.220197, 0.220197, 0.220197]"
[NH+](C12CC3(C)CC(c4c(cccc4)C(C1)C3)C2)(C)C,"[0.012744, 0.237109, -0.274025, 0.204653, -0.387649, -0.208988, 0.022864, 0.027352, 0.023774, -0.157954, -0.107659, -0.110585, -0.15784, 0.027316, -0.251172, -0.212521, -0.246654, -0.240455, -0.246521, 0.335107, 0.103657, 0.106192, 0.109077, 0.112165, 0.109845, 0.0833, 0.084442, 0.06598, 0.105507, 0.103031, 0.103591, 0.10511, 0.065178, 0.108288, 0.105787, 0.084618, 0.084743, 0.106107, 0.104069, 0.139019, 0.145783, 0.144423, 0.143186, 0.142864, 0.145144]"
NC(=O)OCC([NH3+])CC1c2ccccc2-c2ccccc21,"[-0.751805, 0.81531, -0.739888, -0.335286, -0.004228, 0.167638, -0.470237, -0.211808, -0.044329, 0.033884, -0.148796, -0.102854, -0.107339, -0.13475, 0.007101, 0.007101, -0.13475, -0.107339, -0.102854, -0.148796, 0.033884, 0.405232, 0.405232, 0.102228, 0.102228, 0.084048, 0.397964, 0.397964, 0.397964, 0.105166, 0.105166, 0.094686, 0.116493, 0.106152, 0.106732, 0.111755, 0.111755, 0.106732, 0.106152, 0.116493]"
ClCCN([P@]1(O)=N[C@H](OO)CCO1)CCCl,"[-0.213252, -0.051139, -0.009581, -0.40241, 1.239444, -0.635574, -0.883727, 0.360469, -0.170883, -0.423783, -0.275799, 0.130136, -0.449638, -0.009581, -0.051139, -0.213252, 0.11037, 0.11037, 0.091884, 0.091884, 0.449107, 0.039318, 0.389244, 0.117518, 0.117518, 0.068992, 0.068992, 0.091884, 0.091884, 0.11037, 0.11037]"
CS(=O)(=O)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1,"[-0.577252, 1.266473, -0.595369, -0.595369, -0.085527, -0.364937, 0.037478, -0.245577, 0.105208, 0.147866, -0.201444, -0.234301, 0.204195, -0.126404, -0.065586, -0.256359, 0.332467, -0.162042, -0.370036, 0.302758, -0.146438, -0.189409, 0.235363, 0.235363, 0.235363, 0.142264, 0.168151, 0.158177, 0.161129, 0.13363, 0.155302, 0.194864]"
O=c1[nH]c2ccccc2n1CC=Cc1ccccc1,"[-0.718734, 0.631685, -0.427599, 0.154913, -0.190396, -0.116632, -0.118274, -0.179621, 0.080448, -0.18302, -0.00267, -0.127766, -0.145636, 0.103547, -0.151557, -0.096732, -0.109847, -0.096732, -0.151557, 0.402055, 0.133004, 0.108177, 0.109075, 0.126308, 0.098373, 0.098373, 0.113328, 0.117095, 0.110887, 0.106355, 0.105911, 0.106355, 0.110887]"
NC(=O)[C@H](c1ccccc1)[NH+]1CCC(=C2C(=O)Nc3ccccc32)CC1,"[-0.661221, 0.604066, -0.666457, -0.090361, 0.044241, -0.139725, -0.086978, -0.09314, -0.086978, -0.139725, -0.021268, -0.02925, -0.211722, 0.184076, -0.192354, 0.563747, -0.65433, -0.42176, 0.193805, -0.207619, -0.085171, -0.137717, -0.122599, -0.028194, -0.211722, -0.02925, 0.395705, 0.395705, 0.15735, 0.128835, 0.112318, 0.110984, 0.112318, 0.128835, 0.321705, 0.121345, 0.121345, 0.132065, 0.132065, 0.388126, 0.133625, 0.108422, 0.106241, 0.113797, 0.132065, 0.132065, 0.121345, 0.121345]"
O=C([O-])CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl,"[-0.868356, 0.750496, -0.825275, -0.25967, -0.250629, 0.620488, -0.645491, -0.44115, 0.270922, -0.482219, 0.201175, -0.089796, 0.017531, -0.127581, -0.098492, -0.076852, -0.162359, 0.101279, -0.117408, -0.141589, -0.044385, -0.068892, 0.11085, 0.11085, 0.124566, 0.124566, 0.371172, 0.116913, 0.116913, 0.122812, 0.110552, 0.118599, 0.137464, 0.172994]"
CCC(C)n1c(C(=O)[O-])cc(=O)c2ccc(OC)cc12,"[-0.319435, -0.138153, 0.167934, -0.393008, -0.096229, 0.102974, 0.671207, -0.770916, -0.773595, -0.369102, 0.44892, -0.712596, -0.14812, -0.046956, -0.246749, 0.298982, -0.226908, -0.133403, -0.326083, 0.20608, 0.105102, 0.105102, 0.105102, 0.085931, 0.085931, 0.066027, 0.126525, 0.126525, 0.126525, 0.150296, 0.111904, 0.138582, 0.108904, 0.108904, 0.108904, 0.14489]"
Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F,"[-0.651014, 0.462438, -0.638771, 0.382616, 0.162584, -0.167431, -0.016516, -0.147217, 0.118955, -0.445302, -0.638771, 0.462438, -0.651014, -0.237938, -0.162852, -0.01078, -0.126592, -0.124329, -0.079054, -0.239791, 0.238362, -0.160508, 0.37233, 0.37233, 0.144543, 0.119812, 0.130378, 0.09511, 0.37233, 0.37233, 0.110542, 0.110542, 0.105275, 0.1093, 0.111713, 0.14395]"
O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21,"[-0.410511, 0.353548, 0.46123, -0.469634, -0.35612, 1.159832, -0.545383, -0.545383, -0.135687, -0.077476, -0.08106, -0.052509, -0.08106, -0.077476, 0.195314, -0.164991, -0.080684, 0.132292, -0.133399, -0.102256, -0.114877, 0.133264, 0.130492, 0.124829, 0.130492, 0.133264, 0.155421, 0.154678, 0.163853]"
O=c1[nH]cc(NS(=O)(=O)c2ccc(F)cc2)c(=O)[nH]1,"[-0.722347, 0.712083, -0.354238, 0.037148, 0.009278, -0.534179, 1.219397, -0.640436, -0.664867, -0.149277, -0.039528, -0.218664, 0.329866, -0.156832, -0.220235, -0.037388, 0.530435, -0.613448, -0.465898, 0.394876, 0.179188, 0.374813, 0.144273, 0.171255, 0.171285, 0.140559, 0.40288]"
CN(C)c1cccc2c1C[NH+](CC(C)(C)CO)C2C[NH3+],"[-0.225777, -0.17532, -0.225777, 0.143402, -0.168674, -0.074034, -0.154089, 0.002507, -0.040403, -0.076206, -0.017735, -0.121813, 0.169291, -0.401989, -0.401989, 0.075045, -0.609579, 0.055895, -0.019328, -0.424534, 0.100311, 0.100311, 0.100311, 0.100311, 0.100311, 0.100311, 0.123292, 0.112392, 0.140092, 0.132932, 0.132932, 0.300053, 0.129074, 0.129074, 0.12351, 0.12351, 0.12351, 0.12351, 0.12351, 0.12351, 0.064965, 0.064965, 0.4183, 0.145302, 0.133102, 0.133102, 0.396201, 0.396201, 0.396201]"
O=S1(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1Cl,"[-0.546398, 1.145374, -0.546398, -0.111191, -0.062296, -0.052451, -0.052451, -0.062296, -0.111191, 1.145374, -0.546398, -0.546398, -0.45603, -0.035088, 0.018392, -0.122094, -0.104095, -0.07583, -0.162601, 0.107246, -0.11979, 0.159346, 0.136416, 0.136416, 0.159346, 0.108699, 0.108699, 0.122661, 0.113647, 0.118168, 0.133211]"
Cn1c(=O)c(C#N)c2n(C)c3ccccc3n2c1=O,"[-0.205552, -0.176007, 0.527644, -0.617066, -0.31216, 0.360932, -0.550392, 0.293175, 0.001568, -0.228582, 0.085853, -0.169261, -0.08615, -0.092315, -0.158171, 0.115977, -0.17814, 0.622698, -0.577345, 0.12708, 0.127231, 0.133589, 0.155023, 0.140448, 0.13572, 0.147062, 0.121475, 0.118431, 0.137235]"
CCOc1c([O-])c(=O)/c1=N\Cc1ccccc1OC,"[-0.370456, 0.125114, -0.212671, 0.061498, 0.17356, -0.679733, 0.295554, -0.544085, 0.046782, -0.474808, 0.011998, -0.029423, -0.130888, -0.146729, -0.085477, -0.245232, 0.204118, -0.230443, -0.129585, 0.120996, 0.117192, 0.117585, 0.067382, 0.069599, 0.067028, 0.066443, 0.085151, 0.106198, 0.104909, 0.124407, 0.109353, 0.102014, 0.102647]"
O=c1nc(C2CC[NH2+]CC2)oc2c1ccc(O)c2C,"[-0.645575, 0.609391, -0.607463, 0.493395, -0.081822, -0.17977, 0.001901, -0.203259, 0.000997, -0.177422, -0.204717, 0.224206, -0.204479, -0.038901, -0.248631, 0.317798, -0.519991, -0.061608, -0.336995, 0.105711, 0.099654, 0.116506, 0.108471, 0.111593, 0.385959, 0.363178, 0.078153, 0.116371, 0.12032, 0.113668, 0.126126, 0.160129, 0.482059, 0.128152, 0.123303, 0.123594]"
COc1cc(C)c(Cl)c(C)c1C1C[NH2+]C(C)CO1,"[-0.137658, -0.186931, 0.227019, -0.303666, 0.13648, -0.36749, -0.004855, -0.124845, 0.090688, -0.371793, -0.150726, 0.168393, -0.079009, -0.221594, 0.164319, -0.395973, -0.00251, -0.346229, 0.108603, 0.108603, 0.108603, 0.134902, 0.123438, 0.123438, 0.123438, 0.122929, 0.122929, 0.122929, 0.058893, 0.122312, 0.122312, 0.371952, 0.371952, 0.095746, 0.129287, 0.129287, 0.129287, 0.087768, 0.087768]"
N1=C(c2ccccc2)Cn2c(nc3c2cccc3)N1CC,"[-0.281562, 0.168684, 0.019702, -0.129356, -0.096399, -0.091087, -0.096399, -0.129356, -0.074232, -0.102054, 0.376423, -0.615087, 0.161213, 0.094825, -0.182632, -0.107479, -0.117164, -0.173784, -0.048326, 0.017253, -0.351864, 0.107996, 0.111488, 0.106023, 0.111488, 0.107996, 0.116296, 0.116296, 0.127692, 0.106249, 0.107997, 0.125616, 0.082491, 0.082491, 0.116187, 0.116187, 0.116187]"
CC1(C)OC(=O)NC1C1CCC(CCC(=O)[O-])CC1,"[-0.429845, 0.365889, -0.428635, -0.393331, 0.756832, -0.745989, -0.489515, 0.057404, -0.021179, -0.15621, -0.151977, 0.032464, -0.136861, -0.282853, 0.746502, -0.879466, -0.825875, -0.152225, -0.154294, 0.132468, 0.132468, 0.132468, 0.132468, 0.132468, 0.132468, 0.385671, 0.062326, 0.063108, 0.075043, 0.075043, 0.07206, 0.07206, 0.049484, 0.065644, 0.065644, 0.107035, 0.107035, 0.07206, 0.07206, 0.075043, 0.075043]"
S(=O)(=O)(c1ccccc1)C1=C(c2ccccc2)N2C(=NCC2)S1,"[1.121335, -0.660523, -0.660523, -0.121293, -0.074639, -0.083023, -0.052021, -0.083023, -0.074639, -0.349735, 0.195031, 0.01565, -0.117052, -0.083805, -0.084127, -0.083805, -0.117052, -0.070792, 0.28724, -0.563894, 0.032584, -0.041402, 0.083966, 0.125908, 0.122495, 0.114725, 0.122495, 0.125908, 0.121865, 0.113909, 0.1124, 0.113909, 0.121865, 0.091499, 0.091499, 0.103531, 0.103531]"
COCC[NH+](C(C)C1CC1)C1(C[NH3+])CCCC(C)C1,"[-0.137297, -0.273165, 0.025039, -0.077597, -0.108907, 0.140772, -0.394447, -0.076449, -0.229806, -0.229806, 0.209164, -0.067635, -0.420959, -0.226418, -0.11733, -0.165699, 0.086878, -0.363134, -0.258584, 0.096591, 0.096591, 0.096591, 0.072519, 0.072519, 0.106816, 0.106816, 0.306267, 0.104464, 0.13893, 0.13893, 0.13893, 0.109335, 0.119651, 0.119651, 0.119651, 0.119651, 0.140111, 0.140111, 0.394909, 0.394909, 0.394909, 0.116747, 0.116747, 0.074931, 0.074931, 0.081004, 0.081004, 0.053757, 0.10712, 0.10712, 0.10712, 0.118021, 0.118021]"
C[S@](=O)c1ccc(C=C2C=Cc3ccccc32)cc1,"[-0.472356, 0.631364, -0.73594, -0.056282, -0.109671, -0.12467, 0.119416, -0.133582, 0.04167, -0.170222, -0.141249, 0.052114, -0.148881, -0.10577, -0.116097, -0.135111, 0.001952, -0.131431, -0.092165, 0.171355, 0.176943, 0.177127, 0.128962, 0.12059, 0.124781, 0.118729, 0.130897, 0.113048, 0.104722, 0.10528, 0.114061, 0.124555, 0.115865]"
Cc1onc(-c2ccccc2)c1NC(=O)N(C)CCc1ccccn1,"[-0.402838, 0.243651, -0.07789, -0.351948, 0.118115, 0.047017, -0.131613, -0.089937, -0.091852, -0.089937, -0.131613, 0.006219, -0.415236, 0.627812, -0.689521, -0.164566, -0.22885, -0.012033, -0.236419, 0.283016, -0.197689, -0.028705, -0.159092, 0.106248, -0.467177, 0.148521, 0.148521, 0.148521, 0.123525, 0.114049, 0.109052, 0.114049, 0.123525, 0.310338, 0.118775, 0.118775, 0.118775, 0.0817, 0.0817, 0.102214, 0.102214, 0.134025, 0.120952, 0.127299, 0.088301]"
Cc1nn(-c2ccccc2Br)nc1N,"[-0.370653, 0.14571, -0.382249, 0.258351, 0.093476, -0.154708, -0.080457, -0.097567, -0.130206, 0.042866, -0.132638, -0.421436, 0.29703, -0.696077, 0.135664, 0.135626, 0.133114, 0.115887, 0.120277, 0.118789, 0.129965, 0.366607, 0.37263]"
COC(=O)N(C)c1cnccc1I,"[-0.12092, -0.263223, 0.688675, -0.685276, -0.220492, -0.208365, 0.105025, 0.051295, -0.392838, 0.122015, -0.154689, 0.029685, -0.037979, 0.113151, 0.113151, 0.113151, 0.120241, 0.120241, 0.120241, 0.127486, 0.107628, 0.1518]"
[S@]1(=O)(c2cc(-c3cc(C#N)ccc3)ccc2)=NC(=O)[C@H](C)N1,"[1.116156, -0.546888, -0.102182, -0.108851, 0.068921, 0.062501, -0.145593, 0.041716, 0.325819, -0.516931, -0.111318, -0.075605, -0.108415, -0.085865, -0.073749, -0.071377, -0.724228, 0.57975, -0.659744, 0.111337, -0.37972, -0.542155, 0.139474, 0.145584, 0.140417, 0.123849, 0.129613, 0.130339, 0.137004, 0.127764, 0.095293, 0.134256, 0.127692, 0.127682, 0.387455]"
CC1CC1C(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,"[-0.34163, 0.047828, -0.252233, -0.205924, 0.600227, -0.64256, -0.423812, 0.260754, -0.19126, -0.069589, -0.141465, -0.029246, 0.571427, -0.63373, -0.331511, -0.015593, -0.114296, -0.331985, 1.260243, -0.637792, -0.637792, -0.223803, 0.107178, 0.107178, 0.107178, 0.07312, 0.122603, 0.122603, 0.130209, 0.362057, 0.126803, 0.119463, 0.126122, 0.097832, 0.097832, 0.112917, 0.112917, 0.1998, 0.1998, 0.158133]"
Nc1c(C(=[NH2+])Nc2ccc(Cl)cc2)cnn1-c1ccccc1,"[-0.649748, 0.35314, -0.30391, 0.522713, -0.613667, -0.384928, 0.207337, -0.150515, -0.145489, 0.153816, -0.13946, -0.145489, -0.150515, 0.019853, -0.409224, 0.037023, 0.148747, -0.168935, -0.077297, -0.100329, -0.077297, -0.168935, 0.3752, 0.3752, 0.395157, 0.395157, 0.373396, 0.146052, 0.141212, 0.141212, 0.146052, 0.155147, 0.13082, 0.113357, 0.110971, 0.113357, 0.13082]"
Cc1nc(N)c2sc(C)c(Br)c2n1,"[-0.439468, 0.507914, -0.597308, 0.483661, -0.661609, -0.215289, 0.060732, 0.092112, -0.369919, -0.068724, -0.079215, 0.227001, -0.565597, 0.140827, 0.140827, 0.140827, 0.386071, 0.386071, 0.143696, 0.143696, 0.143696]"
CC(=O)N1C=C(O)N(C)C(=O)C=C1c1ccccc1,"[-0.492237, 0.615726, -0.627667, -0.13922, -0.300708, 0.358401, -0.541352, -0.158626, -0.197277, 0.58782, -0.646166, -0.373846, 0.220473, 0.013484, -0.126403, -0.089251, -0.092625, -0.089251, -0.126403, 0.16056, 0.16056, 0.16056, 0.14262, 0.486225, 0.118064, 0.118064, 0.118064, 0.162338, 0.119487, 0.113767, 0.111568, 0.113767, 0.119487]"
CCC[NH2+]C(C)(C(N)=O)c1cccc2ccccc12,"[-0.321771, -0.099752, -0.004415, -0.258387, 0.151052, -0.427066, 0.572004, -0.657774, -0.654103, -0.041375, -0.126108, -0.091273, -0.133977, 0.064125, -0.133977, -0.099194, -0.087553, -0.148273, 0.038107, 0.105624, 0.105624, 0.105624, 0.086905, 0.086905, 0.102752, 0.102752, 0.355828, 0.355828, 0.152999, 0.152999, 0.152999, 0.393843, 0.393843, 0.121127, 0.116259, 0.117824, 0.117824, 0.11247, 0.113342, 0.106338]"
S=C1S/C(=C\c2ccc(F)cc2)C(=O)N1C(C([O-])=O)C(C)C,"[-0.394554, 0.194885, 0.026492, -0.119114, -0.052939, 0.072191, -0.102025, -0.226422, 0.304489, -0.166842, -0.228982, -0.103806, 0.518309, -0.515059, -0.134717, -0.038038, 0.675683, -0.821561, -0.782681, 0.094722, -0.361228, -0.355116, 0.148907, 0.132121, 0.155133, 0.156649, 0.12723, 0.107563, 0.047418, 0.102345, 0.113243, 0.106957, 0.104328, 0.107865, 0.106554]"
Cc1scc(C[NH3+])c1-c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.360643, 0.05473, 0.037837, -0.248858, 0.00611, 0.016058, -0.422045, -0.082769, 0.05001, -0.134288, -0.188432, 0.184711, -0.033449, -0.165395, 0.086722, -0.366731, -0.366731, 0.555328, -0.65432, -0.421101, 0.130443, 0.130443, 0.130443, 0.170799, 0.111661, 0.111661, 0.384018, 0.384018, 0.384018, 0.120341, 0.134143, 0.125436, 0.122401, 0.122401, 0.122401, 0.122401, 0.122401, 0.122401, 0.401425]"
O=C([O-])c1ncn2c1CSc1cc(Cl)ccc1-2,"[-0.831715, 0.688652, -0.801651, -0.042348, -0.509656, 0.120406, -0.029971, 0.123904, -0.199229, -0.058916, 0.0056, -0.197, 0.158555, -0.1375, -0.154783, -0.140802, 0.119024, 0.152742, 0.154284, 0.132192, 0.154319, 0.142828, 0.151065]"
COCc1oc2c(c1CCC(=O)[O-])CC(C)CC2,"[-0.131364, -0.319203, 0.000596, 0.08012, -0.234091, 0.171617, -0.094991, -0.057585, -0.107102, -0.284078, 0.750205, -0.822601, -0.875601, -0.16663, 0.082833, -0.368107, -0.145407, -0.195587, 0.092783, 0.092783, 0.092783, 0.086136, 0.086136, 0.0834, 0.0834, 0.112561, 0.112561, 0.085665, 0.085665, 0.047866, 0.103317, 0.103317, 0.103317, 0.077189, 0.077189, 0.095455, 0.095455]"
Cn1cc(C(=O)C2CCC3(O)NC(=O)NC3(O)C2)c2ccccc12,"[-0.223808, 0.037285, -0.017143, -0.209132, 0.454164, -0.575416, -0.080215, -0.135786, -0.241529, 0.395941, -0.617376, -0.543497, 0.722494, -0.75718, -0.580617, 0.395502, -0.628627, -0.256085, 0.004493, -0.130508, -0.123062, -0.104172, -0.184676, 0.099603, 0.12677, 0.12677, 0.12677, 0.149564, 0.080309, 0.085605, 0.085605, 0.113116, 0.113116, 0.450665, 0.380324, 0.383167, 0.429257, 0.102888, 0.102888, 0.101687, 0.106956, 0.10893, 0.12496]"
COC(=O)c1cc(Br)n(C(=O)OC(C)(C)C)c1,"[-0.126915, -0.239794, 0.614415, -0.629013, -0.127704, -0.237157, 0.134853, -0.055908, -0.117457, 0.723923, -0.579319, -0.334542, 0.461943, -0.436617, -0.436617, -0.436617, -0.015461, 0.112091, 0.112091, 0.112091, 0.168766, 0.131663, 0.131663, 0.131663, 0.131663, 0.131663, 0.131663, 0.131663, 0.131663, 0.131663, 0.147977]"
O=C1COCC2(c3cc(Cl)ccc3Cl)[NH2+]CCN12,"[-0.636417, 0.524, -0.097187, -0.250565, -0.068766, 0.276296, -0.064287, -0.19226, 0.162487, -0.128169, -0.125894, -0.130581, 0.117749, -0.096454, -0.243321, -0.015227, -0.023616, -0.241633, 0.132737, 0.132737, 0.130119, 0.130119, 0.175716, 0.148897, 0.150431, 0.375385, 0.375385, 0.138885, 0.138885, 0.102274, 0.102274]"
CC1CCCN(C(=O)Nc2cnn(-c3ncccn3)c2)C1CO,"[-0.366045, 0.028161, -0.159888, -0.142497, -0.018836, -0.250421, 0.633253, -0.681906, -0.425627, 0.177919, -0.049077, -0.381692, 0.105448, 0.470847, -0.471299, 0.176606, -0.212675, 0.176606, -0.471299, -0.174652, 0.056894, 0.074362, -0.621972, 0.114421, 0.114421, 0.114421, 0.062325, 0.077198, 0.077198, 0.08416, 0.08416, 0.083029, 0.083029, 0.350592, 0.138557, 0.117672, 0.150338, 0.117672, 0.163357, 0.058453, 0.064839, 0.064839, 0.407108]"
OC(C[NH+]1CC[NH2+]CC1)c1c2ccccc2cc2ccccc12,"[-0.563065, 0.193879, -0.127315, 0.051302, -0.087702, -0.040217, -0.193136, -0.042404, -0.095872, -0.067435, 0.027734, -0.157991, -0.08924, -0.100856, -0.142894, 0.065965, -0.188925, 0.064357, -0.146375, -0.098614, -0.098544, -0.142452, 0.031481, 0.428205, 0.069165, 0.135246, 0.125873, 0.323193, 0.127478, 0.141107, 0.13697, 0.131014, 0.391754, 0.359349, 0.135426, 0.136605, 0.148816, 0.150265, 0.118542, 0.109595, 0.108851, 0.11534, 0.120851, 0.114353, 0.10833, 0.109004, 0.102987]"
Cn1c(Cl)cnc1C(O)(c1ccccc1)c1ccccc1,"[-0.221142, -0.01422, 0.11159, -0.073615, -0.102138, -0.489415, 0.190914, 0.219443, -0.595274, 0.011669, -0.124484, -0.09072, -0.101168, -0.09072, -0.124484, 0.011669, -0.124484, -0.09072, -0.101168, -0.09072, -0.124484, 0.12616, 0.12616, 0.12616, 0.147511, 0.416575, 0.106681, 0.107325, 0.10754, 0.107325, 0.106681, 0.106681, 0.107325, 0.10754, 0.107325, 0.106681]"
Clc1cncc(Cl)c1I,"[-0.076797, 0.093441, 0.043555, -0.340171, 0.040734, 0.097021, -0.07786, -0.037045, -0.003764, 0.130443, 0.130443]"
O=C([O-])[C@@]12C[C@@H]3C[C@@H](C[C@@](n4cnc(Br)n4)(C3)C1)C2,"[-0.792245, 0.651898, -0.774929, 0.036093, -0.197089, 0.050138, -0.193443, 0.047803, -0.233984, 0.212609, 0.112667, 0.120388, -0.481579, 0.296559, -0.066368, -0.368724, -0.232066, -0.247756, -0.196945, 0.077825, 0.079378, 0.054289, 0.075556, 0.077239, 0.05509, 0.087945, 0.093593, 0.139938, 0.093585, 0.086043, 0.089384, 0.089267, 0.079739, 0.078101]"
CC(C)(C)OC(=O)N1CCN(C2=c3ccccc3=NC2)CC1,"[-0.432179, 0.454216, -0.432179, -0.432179, -0.352984, 0.691537, -0.680305, -0.229183, -0.039704, -0.060722, -0.030188, 0.181399, -0.135665, -0.098355, -0.167022, -0.051243, -0.217186, 0.26438, -0.693128, -0.067837, -0.060722, -0.039704, 0.126128, 0.126128, 0.126128, 0.126128, 0.126128, 0.126128, 0.126128, 0.126128, 0.126128, 0.094314, 0.094314, 0.109395, 0.109395, 0.10464, 0.105099, 0.108923, 0.115934, 0.122186, 0.122186, 0.109395, 0.109395, 0.094314, 0.094314]"
Clc1c(CS(=O)(=O)[C@@H]2C(C(=O)OC)=CCCC2)ccc(F)c1,"[-0.092692, 0.131132, 0.040154, -0.353398, 1.12165, -0.654852, -0.654852, -0.145895, -0.124529, 0.607393, -0.612993, -0.264937, -0.127263, -0.043006, -0.129393, -0.108885, -0.147154, -0.087335, -0.234844, 0.327263, -0.160109, -0.294007, 0.184699, 0.184699, 0.15994, 0.116215, 0.116215, 0.116215, 0.125338, 0.098109, 0.098109, 0.084214, 0.084214, 0.086947, 0.086947, 0.132715, 0.156696, 0.17728]"
COc1c(C2CCC[NH+]2CCS(=O)c2ccccc2)c(C)nn1C,"[-0.129817, -0.238709, 0.234854, -0.28084, 0.132419, -0.173818, -0.132141, -0.03578, -0.039373, -0.021769, -0.289689, 0.593593, -0.698556, -0.047976, -0.1137, -0.082452, -0.084918, -0.082452, -0.1137, 0.236842, -0.389222, -0.480297, 0.140182, -0.247376, 0.111652, 0.111652, 0.111652, 0.113206, 0.102641, 0.102641, 0.093826, 0.093826, 0.120591, 0.120591, 0.30231, 0.118511, 0.118511, 0.158907, 0.158907, 0.123083, 0.11514, 0.114711, 0.11514, 0.123083, 0.13786, 0.13786, 0.13786, 0.133511, 0.133511, 0.133511]"
ClCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O,"[-0.203343, -0.077224, 0.114247, -0.129117, -0.036796, -0.049887, -0.070771, -0.107585, 0.425798, -0.523758, -0.048886, -0.049596, -0.079719, -0.065791, -0.065791, -0.079719, 0.428468, -0.522531, 0.131905, 0.131905, 0.129418, 0.122734, 0.133441, 0.119588, 0.126711, 0.126711, 0.119588]"
COC1(C(Cl)(Cl)Cl)OC(=O)c2ccccc21,"[-0.12511, -0.277721, 0.324917, 0.194969, -0.079776, -0.079776, -0.079776, -0.370017, 0.620476, -0.550477, -0.105126, -0.0558, -0.082052, -0.039741, -0.110304, -0.037966, 0.107781, 0.107781, 0.107781, 0.139544, 0.127299, 0.127329, 0.135765]"
[NH3+]C1C(OCc2ccccc2)OC(CO)C(O)C1O,"[-0.432681, 0.039928, 0.278422, -0.314333, 0.033042, 0.070497, -0.152505, -0.096506, -0.113751, -0.096506, -0.152505, -0.364196, 0.091658, 0.074014, -0.582524, 0.114722, -0.631142, 0.141458, -0.601749, 0.394771, 0.394771, 0.394771, 0.121966, 0.06331, 0.074637, 0.074637, 0.113306, 0.105447, 0.106297, 0.105447, 0.113306, 0.059961, 0.07185, 0.07185, 0.451617, 0.063489, 0.404641, 0.075308, 0.433274]"
CCC(OC)c1cc(C(C)(C)C)cc(C[NH3+])c1O,"[-0.315964, -0.144501, 0.162163, -0.290929, -0.133216, -0.089531, -0.157459, 0.034529, 0.231064, -0.380412, -0.380412, -0.380412, -0.189862, -0.056276, 0.028753, -0.445773, 0.21447, -0.507043, 0.102315, 0.102315, 0.102315, 0.080219, 0.080219, 0.05319, 0.09341, 0.09341, 0.09341, 0.099779, 0.108048, 0.108048, 0.108048, 0.108048, 0.108048, 0.108048, 0.108048, 0.108048, 0.108048, 0.109039, 0.105096, 0.105096, 0.391802, 0.391802, 0.391802, 0.433164]"
CCC(C)c1nc(Cl)n(-c2nc(C)cc(C)n2)n1,"[-0.324333, -0.095771, 0.000772, -0.349465, 0.360286, -0.54261, 0.352399, -0.029006, 0.032067, 0.486792, -0.507647, 0.402271, -0.413548, -0.317843, 0.402271, -0.413548, -0.507647, -0.425422, 0.103205, 0.103205, 0.103205, 0.073464, 0.073464, 0.08381, 0.113608, 0.113608, 0.113608, 0.141717, 0.141717, 0.141717, 0.158503, 0.141717, 0.141717, 0.141717]"
COc1ccc(N2CC(NC(=O)c3c(F)cccc3F)CC2=O)cc1,"[-0.125189, -0.253634, 0.25304, -0.22489, -0.149786, 0.147777, -0.150269, -0.088183, 0.195788, -0.42254, 0.595961, -0.671821, -0.301525, 0.313987, -0.147851, -0.258359, -0.014008, -0.2575, 0.312193, -0.148486, -0.335381, 0.558225, -0.672116, -0.161429, -0.206846, 0.105037, 0.105037, 0.105037, 0.135764, 0.128402, 0.098091, 0.098091, 0.07749, 0.35461, 0.15836, 0.128694, 0.15836, 0.147851, 0.147851, 0.128402, 0.135764]"
S1c2nnc(C)n2N(C(=O)C)C(c2ccccc2)=C1C(=O)C,"[0.078737, 0.192879, -0.34985, -0.387249, 0.360823, -0.4298, -0.016999, -0.128402, 0.61065, -0.538268, -0.491219, 0.085562, 0.023111, -0.124379, -0.084953, -0.086469, -0.085729, -0.125821, -0.179218, 0.569735, -0.505911, -0.498501, 0.159118, 0.159619, 0.170408, 0.181947, 0.170083, 0.16974, 0.12096, 0.116064, 0.110817, 0.116735, 0.11905, 0.156457, 0.18204, 0.178234]"
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)[O-],"[-0.43358, 0.458416, -0.43358, -0.43358, -0.349433, 0.776193, -0.668285, -0.45555, 0.320984, -0.261527, 0.148863, -0.485104, 0.317442, -0.128299, -0.258353, 0.711533, -0.789231, -0.761809, 0.128879, 0.128879, 0.128879, 0.128879, 0.128879, 0.128879, 0.128879, 0.128879, 0.128879, 0.323649, 0.133802, 0.107542]"
O1c2n[nH]c(CCC)c2[C@@H](C2CCCCC2)[C](C#N)[C]1N,"[-0.235208, 0.290829, -0.475893, -0.139926, 0.170372, -0.191726, -0.072618, -0.325453, -0.212124, 0.031951, 0.007048, -0.158004, -0.116607, -0.12562, -0.116607, -0.158004, -0.310982, 0.37156, -0.677384, 0.480258, -0.634065, 0.357296, 0.101047, 0.101047, 0.069979, 0.069979, 0.100888, 0.100888, 0.100888, 0.063744, 0.055922, 0.071566, 0.071566, 0.066475, 0.066475, 0.062058, 0.062058, 0.066475, 0.066475, 0.071566, 0.071566, 0.400122, 0.400122]"
CCC(C)(CNC(=O)NCc1csc(C)n1)[NH+]1CCOCC1,"[-0.331754, -0.163595, 0.231359, -0.420244, -0.061846, -0.450776, 0.694244, -0.716709, -0.477048, -0.014555, 0.199469, -0.274117, 0.039324, 0.279135, -0.402222, -0.469704, -0.055399, -0.088838, 0.04998, -0.32748, 0.04998, -0.088838, 0.111838, 0.111838, 0.111838, 0.106069, 0.106069, 0.134132, 0.134132, 0.134132, 0.101006, 0.101006, 0.343862, 0.334676, 0.083016, 0.083016, 0.187669, 0.147335, 0.147335, 0.147335, 0.323839, 0.130065, 0.130065, 0.082307, 0.082307, 0.082307, 0.082307, 0.130065, 0.130065]"
CC(NC(=O)CCCc1cc(Cl)sc1Cl)C(N)=O,"[-0.378191, 0.09002, -0.439454, 0.612519, -0.680038, -0.26854, -0.099891, -0.149752, 0.060561, -0.23151, 0.055291, -0.065387, 0.041047, -0.020578, -0.052755, 0.612628, -0.698534, -0.708193, 0.125022, 0.123657, 0.122865, 0.089547, 0.327924, 0.124543, 0.124248, 0.070111, 0.073325, 0.083745, 0.098792, 0.163876, 0.395469, 0.397632]"
CNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCOC,"[-0.173442, -0.338887, 0.570688, -0.689424, -0.244877, 0.340816, -0.525364, 0.158159, 0.039158, -0.119821, -0.05631, 0.098478, -0.144636, -0.088641, -0.10708, -0.087383, -0.147314, 0.517032, -0.511825, -0.122887, -0.033481, 0.044857, -0.305835, -0.130909, 0.101125, 0.101269, 0.124521, 0.377559, 0.147473, 0.116606, 0.112587, 0.111782, 0.112456, 0.116558, 0.10763, 0.106622, 0.066733, 0.072567, 0.105897, 0.088719, 0.088825]"
Cc1nc(Cc2ncncc2Br)cs1,"[-0.397747, 0.281061, -0.503676, 0.234965, -0.258078, 0.290874, -0.437918, 0.272822, -0.408712, 0.114308, -0.038562, -0.048398, -0.275608, 0.042203, 0.146899, 0.146899, 0.146899, 0.133671, 0.133671, 0.103609, 0.131197, 0.189618]"
O=C1NC=NC2C1N=CN2C1OC(CO)C(O)C1O,"[-0.636636, 0.597833, -0.391251, 0.293263, -0.5188, 0.232502, -0.014223, -0.56852, 0.221599, -0.220147, 0.234482, -0.373297, 0.127216, 0.065634, -0.610283, 0.127216, -0.627098, 0.138731, -0.630889, 0.386668, 0.122396, 0.075204, 0.121174, 0.150278, 0.046698, 0.060401, 0.061472, 0.061472, 0.442824, 0.060401, 0.424473, 0.085619, 0.453588]"
O=C(O[C@H]1[C@H](O)C=C[C@@H]1O)c1c(O)ccc2c1cc(OC)cc2C,"[-0.60346, 0.658441, -0.314053, 0.076786, 0.228514, -0.649362, -0.179393, -0.165256, 0.225022, -0.646335, -0.285416, 0.3415, -0.511425, -0.251567, -0.074597, -0.046293, 0.108647, -0.321362, 0.285777, -0.242797, -0.12887, -0.305472, 0.157529, -0.371823, 0.081387, 0.048272, 0.444705, 0.139162, 0.129031, 0.056373, 0.444144, 0.462447, 0.150541, 0.111117, 0.129342, 0.104534, 0.104024, 0.113436, 0.127813, 0.1218, 0.124866, 0.122276]"
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](c1nc(C3CC3)no1)C2,"[-0.431432, 0.453114, -0.431432, -0.431432, -0.347998, 0.715802, -0.664097, -0.334862, 0.12622, -0.18633, -0.188182, 0.109117, -0.116543, 0.411306, -0.514607, 0.364554, -0.086478, -0.209989, -0.209989, -0.368514, -0.089088, -0.18777, 0.126086, 0.126086, 0.126086, 0.126086, 0.126086, 0.126086, 0.126086, 0.126086, 0.126086, 0.084966, 0.092725, 0.092725, 0.094515, 0.094515, 0.086129, 0.130847, 0.120419, 0.122832, 0.122832, 0.122832, 0.122832, 0.097845, 0.097845]"
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]"
COCC1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21,"[-0.134421, -0.28334, 0.03621, -0.050566, -0.044999, -0.295927, 1.201433, -0.629182, -0.629182, -0.234526, -0.213331, -0.213331, -0.044353, 0.111374, -0.577341, 0.086717, 0.039563, -0.221857, 0.011293, 0.093192, 0.093192, 0.093192, 0.066493, 0.066493, 0.089385, 0.097175, 0.097175, 0.116106, 0.116106, 0.116106, 0.116106, 0.116106, 0.116106, 0.0941, 0.0941, 0.138293, 0.122112, 0.122112, 0.122112]"
O=C1c2c(cc(OC)cc2)/C=C\N=C/c2c(ccc(O)c2)C1,"[-0.572553, 0.499978, -0.13427, 0.137148, -0.270036, 0.286789, -0.232826, -0.133617, -0.240927, -0.05783, -0.230383, 0.050994, -0.36656, 0.15295, 0.012163, 0.054401, -0.116897, -0.240636, 0.33847, -0.57737, -0.266509, -0.302644, 0.140274, 0.115259, 0.106294, 0.10614, 0.139748, 0.115196, 0.12659, 0.116884, 0.094738, 0.120746, 0.145908, 0.477662, 0.142411, 0.150185, 0.112131]"
CSc1cncc(OC2CC2)c1I,"[-0.345611, -0.070326, 0.009035, 0.043772, -0.369516, -0.012616, 0.208303, -0.257302, 0.159683, -0.263147, -0.263147, -0.050773, -0.05434, 0.144994, 0.144994, 0.144994, 0.108747, 0.11556, 0.08811, 0.129646, 0.129646, 0.129646, 0.129646]"
O=C(OC1CC2[N+](C)(C)C(C1)CC2)n1c2c([nH]c1=O)cccc2,"[-0.611222, 0.738866, -0.304301, 0.217967, -0.272527, 0.100293, 0.169192, -0.277021, -0.275009, 0.108293, -0.260026, -0.191427, -0.187236, -0.282619, 0.099376, 0.160486, -0.414711, 0.67966, -0.668165, -0.186665, -0.096452, -0.113437, -0.170752, 0.07009, 0.124306, 0.122816, 0.112248, 0.151153, 0.153042, 0.15271, 0.14316, 0.155547, 0.156428, 0.111058, 0.131165, 0.12178, 0.100839, 0.113467, 0.09917, 0.114625, 0.407181, 0.142478, 0.112628, 0.113892, 0.127657]"
Nc1cc2c(cnn2OCc2ccccc2)cc1O,"[-0.677526, 0.215688, -0.294486, 0.068205, -0.031214, 0.026595, -0.438414, 0.132707, -0.234649, 0.012894, 0.068763, -0.147447, -0.093423, -0.106887, -0.093423, -0.147447, -0.26543, 0.207855, -0.552218, 0.35659, 0.35659, 0.152887, 0.143371, 0.082156, 0.082156, 0.111893, 0.107054, 0.107431, 0.107054, 0.111893, 0.157457, 0.473324]"
C[NH+]1CC[NH+](CC2(Cn3ccnc3-c3cccnc3)CC2)CC1,"[-0.266258, 0.088631, -0.088176, -0.080058, 0.006839, -0.120081, 0.105749, -0.10539, 0.008249, -0.121949, -0.026773, -0.561712, 0.240234, -0.034439, -0.064636, -0.131487, 0.109804, -0.411844, 0.083315, -0.261545, -0.261545, -0.080058, -0.088176, 0.148488, 0.148488, 0.148488, 0.339206, 0.142203, 0.142203, 0.142871, 0.142871, 0.347495, 0.138417, 0.138417, 0.113638, 0.113638, 0.153509, 0.124726, 0.135644, 0.136031, 0.095849, 0.102835, 0.134035, 0.134035, 0.134035, 0.134035, 0.142871, 0.142871, 0.142203, 0.142203]"
CCn1nnc(NCc2ccc(CC(C)C)s2)n1,"[-0.346112, -0.014433, 0.290287, -0.170897, -0.418192, 0.46179, -0.424771, 0.009349, -0.003857, -0.170592, -0.196429, 0.056277, -0.197086, 0.131086, -0.364268, -0.360888, -0.016083, -0.478488, 0.127461, 0.11716, 0.117716, 0.11435, 0.108593, 0.344734, 0.085679, 0.083653, 0.136008, 0.134298, 0.100672, 0.091201, 0.040478, 0.103535, 0.104259, 0.100835, 0.095061, 0.104048, 0.103565]"
Cn1cccc1C(C#N)C1CC[NH+](Cc2ccccc2)CC1,"[-0.239408, 0.063964, -0.122784, -0.233417, -0.260439, 0.06971, -0.101132, 0.357358, -0.547946, 0.027307, -0.183904, -0.031941, -0.001885, -0.099975, 0.065256, -0.147444, -0.093123, -0.098877, -0.093123, -0.147444, -0.031941, -0.183904, 0.125807, 0.125807, 0.125807, 0.128343, 0.133342, 0.141578, 0.151988, 0.075759, 0.101984, 0.101984, 0.116469, 0.116469, 0.318771, 0.129219, 0.129219, 0.123229, 0.109925, 0.109337, 0.109925, 0.123229, 0.116469, 0.116469, 0.101984, 0.101984]"
O=c1c2c(oc3c(O)c(O)ccc13)c1c(cc2O)O[C@H](C)C1(C)C,"[-0.628912, 0.454148, -0.298647, 0.259663, -0.174048, 0.142958, 0.075303, -0.479119, 0.249934, -0.508055, -0.227624, -0.080294, -0.165879, -0.225611, 0.299699, -0.409126, 0.386366, -0.524325, -0.291341, 0.213408, -0.39778, 0.179163, -0.387446, -0.387446, 0.426341, 0.451865, 0.141204, 0.113338, 0.180179, 0.478669, 0.057753, 0.125695, 0.125695, 0.125695, 0.11643, 0.11643, 0.11643, 0.11643, 0.11643, 0.11643]"
O=C([O-])c1sccc1SCc1ccsc1,"[-0.831857, 0.701974, -0.766984, -0.165389, 0.100863, -0.173172, -0.152564, 0.053586, -0.160037, -0.161866, 0.09581, -0.185024, -0.193859, 0.074479, -0.250833, 0.169347, 0.132135, 0.12583, 0.12583, 0.134071, 0.162962, 0.164699]"
CCOC(=O)c1snnc1-c1ccccc1Cl,"[-0.36052, 0.125901, -0.276526, 0.618222, -0.561701, -0.207266, 0.270427, -0.191468, -0.165699, 0.171272, -0.027629, -0.108799, -0.096752, -0.065501, -0.15826, 0.121882, -0.11374, 0.119568, 0.119568, 0.119568, 0.076592, 0.076592, 0.13366, 0.11804, 0.122676, 0.139894]"
C[NH+](Cc1nc2ccccc2[nH]c1=O)C1CCc2ccccc21,"[-0.247162, 0.012024, -0.116313, 0.123552, -0.316713, 0.122189, -0.141928, -0.11038, -0.060179, -0.19316, 0.185478, -0.331955, 0.504406, -0.652335, 0.089758, -0.184965, -0.164919, 0.07366, -0.149793, -0.089683, -0.108644, -0.135259, -0.027852, 0.148889, 0.148889, 0.148889, 0.287897, 0.152256, 0.152256, 0.133242, 0.119582, 0.120505, 0.145697, 0.383638, 0.109619, 0.106705, 0.106705, 0.094748, 0.094748, 0.11612, 0.109038, 0.110358, 0.130391]"
O=c1n(C)c(=O)c(N=CC(=O)OCC)c(N)n1C,"[-0.632853, 0.609036, -0.182529, -0.201337, 0.482459, -0.599859, -0.165646, -0.220376, -0.090229, 0.597155, -0.64325, -0.299705, 0.129198, -0.365336, 0.399602, -0.600603, -0.167417, -0.212926, 0.120683, 0.121429, 0.126347, 0.106468, 0.073381, 0.072109, 0.116005, 0.117141, 0.121224, 0.401505, 0.379379, 0.138556, 0.135839, 0.134551]"
C=C[C@@H](C)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC,"[-0.333817, -0.064072, 0.036148, -0.360238, -0.018355, -0.430636, 0.621636, -0.691466, -0.275317, -0.117772, 0.208186, -0.388787, -0.359966, 0.16183, -0.207412, -0.128402, -0.151036, -0.146941, -0.054792, 0.589009, -0.592787, -0.248355, -0.12667, 0.138882, 0.138882, 0.104862, 0.073764, 0.114876, 0.114876, 0.114876, 0.121969, 0.327589, 0.136002, 0.136002, 0.13171, 0.13171, 0.13171, 0.378238, 0.12911, 0.101691, 0.105196, 0.103036, 0.115009, 0.115009, 0.115009]"
Cn1cnc(S(=O)(=O)NC(C(N)=O)c2ccccc2)c1Cl,"[-0.245025, 0.051176, 0.120737, -0.392816, -0.132179, 1.2368, -0.654784, -0.654784, -0.565679, 0.007966, 0.593414, -0.686903, -0.690135, 0.060962, -0.137984, -0.089148, -0.100382, -0.089148, -0.137984, 0.140838, -0.019915, 0.140993, 0.140993, 0.140993, 0.168246, 0.321518, 0.122237, 0.39507, 0.39507, 0.117494, 0.107632, 0.109603, 0.107632, 0.117494]"
CC(C)c1c(OC(=O)C(C)(C)C)cn2ncnc(O)c12,"[-0.35744, 0.117171, -0.35744, -0.085838, 0.152961, -0.245047, 0.59948, -0.559842, 0.143841, -0.379956, -0.379956, -0.379956, -0.204126, 0.233546, -0.397327, 0.234966, -0.571235, 0.498157, -0.481928, -0.107698, 0.10483, 0.10483, 0.10483, 0.058356, 0.10483, 0.10483, 0.10483, 0.119203, 0.119203, 0.119203, 0.119203, 0.119203, 0.119203, 0.119203, 0.119203, 0.119203, 0.173163, 0.115129, 0.479208]"
O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1,"[-0.698503, 0.760987, -0.672251, 0.570005, -0.214242, 0.177766, -0.17344, -0.077482, -0.103858, -0.077482, -0.17344, 0.177766, -0.17344, -0.077482, -0.103858, -0.077482, -0.17344, -0.486823, 0.760232, -0.670819, -0.526559, 0.135211, 0.114461, 0.11263, 0.114461, 0.135211, 0.135211, 0.114461, 0.11263, 0.114461, 0.135211, 0.385457, 0.424439]"
O=C(N1CCCCC1)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,"[-0.653314, 0.441517, -0.134159, -0.019287, -0.145394, -0.121656, -0.145394, -0.019287, 0.063078, -0.508372, -0.145681, -0.020531, -0.267994, 0.161487, -0.202581, -0.117594, -0.14304, -0.140553, -0.014542, 0.702774, -0.247041, -0.247041, -0.247041, 0.078376, 0.078376, 0.084688, 0.084688, 0.070281, 0.070281, 0.084688, 0.084688, 0.078376, 0.078376, 0.436758, 0.134575, 0.364619, 0.128451, 0.102678, 0.102407, 0.10934]"
Cc1cc(C)n2nc(C)c(C(=O)N3CCCS3(=O)=O)c2n1,"[-0.413814, 0.385372, -0.331797, 0.298111, -0.412344, 0.088102, -0.423741, 0.291601, -0.394823, -0.332661, 0.612303, -0.640159, -0.338046, -0.013654, -0.112984, -0.330094, 1.261093, -0.643816, -0.643816, 0.284927, -0.465994, 0.140525, 0.140525, 0.140525, 0.165692, 0.151561, 0.151561, 0.151561, 0.143396, 0.143396, 0.143396, 0.091711, 0.091711, 0.112321, 0.112321, 0.198016, 0.198016]"
c1ccc2c(c1)nnn2Cc1cnnn1Cn1nnc2ccccc12,"[-0.101451, -0.072747, -0.166559, 0.066511, 0.124762, -0.136945, -0.340256, -0.144141, 0.108364, -0.118072, 0.087265, -0.086838, -0.277723, -0.184437, 0.08139, -0.004989, 0.05719, -0.137958, -0.307157, 0.121178, -0.134004, -0.101451, -0.068556, -0.176141, 0.078547, 0.117237, 0.1204, 0.135978, 0.136729, 0.149107, 0.149107, 0.173496, 0.163124, 0.163124, 0.136729, 0.117237, 0.1204, 0.151552]"
COC(=O)C1NS(=O)(=O)c2cscc2C1=O,"[-0.132259, -0.24928, 0.609578, -0.554276, -0.065839, -0.575443, 1.23896, -0.621387, -0.643673, -0.147954, -0.156653, 0.238038, -0.151617, -0.054859, 0.45117, -0.491324, 0.113713, 0.126787, 0.116059, 0.147557, 0.391867, 0.212679, 0.198152]"
NS(=O)(=O)c1cc(F)c(Br)c(F)c1,"[-0.835192, 1.2712, -0.649379, -0.649379, -0.057984, -0.22178, 0.299943, -0.135059, -0.129993, -0.024592, 0.299943, -0.135059, -0.22178, 0.415226, 0.415226, 0.179331, 0.179331]"
Cc1c(C(=O)[O-])n(CC(C)(C)C)c2ccc(F)cc2c1=O,"[-0.339587, -0.078074, 0.026691, 0.673228, -0.793221, -0.744119, -0.040541, -0.103003, 0.250444, -0.387258, -0.387258, -0.387258, 0.148639, -0.143644, -0.19495, 0.28868, -0.16701, -0.234177, -0.085913, 0.376865, -0.665436, 0.118133, 0.118133, 0.118133, 0.099983, 0.099983, 0.110299, 0.110299, 0.110299, 0.110299, 0.110299, 0.110299, 0.110299, 0.110299, 0.110299, 0.142707, 0.15639, 0.140751]"
Cc1ccn2c(NC(=O)CC3C=CCC3)nnc2c1,"[-0.379817, 0.206905, -0.212088, 0.018924, -0.06553, 0.42118, -0.454125, 0.643094, -0.610793, -0.321474, 0.073911, -0.18263, -0.11882, -0.114618, -0.151964, -0.41536, -0.450423, 0.308247, -0.262236, 0.130185, 0.130185, 0.130185, 0.150859, 0.1577, 0.372408, 0.136155, 0.136155, 0.051532, 0.107053, 0.105113, 0.075085, 0.075085, 0.075788, 0.075788, 0.158342]"
OC[C@@H]1[NH2+]C[C@H](n2c3ncnc(N)c3c(-c3ccccc3)c2)C1,"[-0.609136, 0.050119, 0.123827, -0.203913, -0.061847, 0.119332, -0.069184, 0.303571, -0.561726, 0.285912, -0.601104, 0.48856, -0.63648, -0.239419, -0.020638, 0.081543, -0.155457, -0.084453, -0.108063, -0.093197, -0.145861, -0.112019, -0.242448, 0.449413, 0.084508, 0.069362, 0.105341, 0.347617, 0.379276, 0.123762, 0.134578, 0.087033, 0.081428, 0.387112, 0.338364, 0.113676, 0.105703, 0.107593, 0.109337, 0.111928, 0.124663, 0.110463, 0.120925]"
S(=O)(=O)(N1CCCCCC1)c1c[nH]c(=S)cc1,"[1.137037, -0.634867, -0.634867, -0.314054, -0.005595, -0.136042, -0.126426, -0.126426, -0.136042, -0.005595, -0.187917, 0.123695, -0.184141, 0.342208, -0.745456, -0.163469, 0.006962, 0.074981, 0.074981, 0.082748, 0.082748, 0.067515, 0.067515, 0.067515, 0.067515, 0.082748, 0.082748, 0.074981, 0.074981, 0.179134, 0.390997, 0.161052, 0.158839]"
CC(C)(C)OC(=O)N1CCCCC1CCOc1ncccc1O,"[-0.422222, 0.454656, -0.433379, -0.433966, -0.352773, 0.692801, -0.676341, -0.283635, -0.014125, -0.152773, -0.119553, -0.18559, 0.14015, -0.219962, 0.07503, -0.27247, 0.314713, -0.480692, 0.065191, -0.157494, -0.185439, 0.194077, -0.540473, 0.12501, 0.123267, 0.124324, 0.121269, 0.125092, 0.130841, 0.123422, 0.129655, 0.121158, 0.074971, 0.083961, 0.078572, 0.084702, 0.076916, 0.070693, 0.090923, 0.081894, 0.056227, 0.098315, 0.08992, 0.06728, 0.075467, 0.091355, 0.124821, 0.15384, 0.470376]"
O=C1N(CC)[C@H](C)[C@@H](C(=O)C)[C@H](CCc2ccccc2)N1,"[-0.767154, 0.640761, -0.228283, 0.042813, -0.359307, 0.168013, -0.398054, -0.223245, 0.562922, -0.563289, -0.501844, 0.17258, -0.178654, -0.172989, 0.108416, -0.161707, -0.097264, -0.121905, -0.097264, -0.161707, -0.505792, 0.075258, 0.075258, 0.11056, 0.11056, 0.11056, 0.050275, 0.128788, 0.128788, 0.128788, 0.107621, 0.165388, 0.165388, 0.165388, 0.050535, 0.096166, 0.096166, 0.086333, 0.086333, 0.112042, 0.104432, 0.106107, 0.104432, 0.112042, 0.365739]"
[O-]C(=O)c1c(/C=C2/C(=O)c3c(C)c(C)ccc3C2)cccc1C,"[-0.827647, 0.709928, -0.787533, -0.166363, 0.089893, -0.096782, -0.036068, 0.434065, -0.577635, -0.163204, 0.124163, -0.369061, 0.085284, -0.369402, -0.121021, -0.165538, 0.111134, -0.214255, -0.156381, -0.096203, -0.171586, 0.142422, -0.372411, 0.113777, 0.123169, 0.117308, 0.121708, 0.118706, 0.120749, 0.119202, 0.114386, 0.122833, 0.114615, 0.106375, 0.114667, 0.109426, 0.114749, 0.116176, 0.124582, 0.121775]"
O=C1Nc2c(cccc2)[C@@H]1c1nc(Nc2ccc(O)cc2)ncc1,"[-0.657293, 0.592752, -0.403506, 0.191385, -0.011557, -0.121047, -0.129618, -0.083406, -0.20098, -0.216667, 0.325682, -0.550724, 0.547322, -0.395659, 0.210491, -0.179227, -0.230564, 0.313455, -0.582018, -0.230564, -0.179227, -0.464641, 0.173053, -0.305761, 0.393691, 0.122911, 0.107816, 0.107678, 0.133044, 0.153872, 0.35093, 0.117654, 0.136179, 0.465172, 0.136179, 0.117654, 0.100783, 0.144753]"
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C)(C)CC)C(C)=N1,"[-0.366786, 0.127015, -0.29674, 0.592762, -0.607513, -0.018352, 0.176586, -0.387832, -0.314047, 1.224292, -0.605994, -0.646656, -0.586422, 0.375443, -0.420262, -0.424198, -0.15033, -0.321422, 0.376811, -0.428595, -0.462516, 0.118952, 0.118843, 0.121892, 0.074134, 0.074555, 0.133273, 0.142784, 0.142838, 0.215426, 0.359012, 0.12849, 0.12467, 0.120485, 0.118559, 0.122398, 0.120173, 0.079347, 0.088282, 0.10788, 0.103602, 0.10321, 0.148067, 0.153827, 0.144057]"
COc1cc(OC)c(-c2c(C(=O)[O-])cnn2C)c(OC)c1,"[-0.126614, -0.234943, 0.323652, -0.409702, 0.277601, -0.21117, -0.122294, -0.248241, 0.112308, -0.221022, 0.724994, -0.845387, -0.792944, -0.011801, -0.44143, 0.182725, -0.255541, 0.286019, -0.225219, -0.123224, -0.413243, 0.113839, 0.105258, 0.105892, 0.148152, 0.111185, 0.106536, 0.102969, 0.138049, 0.128808, 0.130408, 0.136493, 0.096865, 0.09911, 0.106129, 0.145782]"
CCCC(=O)OC1=CN(C(C)C)S(=O)(=O)c2ccccc21,"[-0.326304, -0.048863, -0.297131, 0.666688, -0.5927, -0.287348, 0.070395, -0.040568, -0.243982, 0.235819, -0.392529, -0.392529, 1.171831, -0.629082, -0.629082, -0.165438, -0.074643, -0.101988, -0.052057, -0.127436, 0.049228, 0.102198, 0.102198, 0.102198, 0.069679, 0.069679, 0.13421, 0.13421, 0.16012, 0.069772, 0.124949, 0.124949, 0.124949, 0.124949, 0.124949, 0.124949, 0.137884, 0.126725, 0.124117, 0.125038]"
CCCC(C)c1nc(C2CCCCC2)n(N)c1N,"[-0.327088, -0.071826, -0.152425, 0.053988, -0.351495, -0.025812, -0.548319, 0.204698, -0.032398, -0.142983, -0.120932, -0.120633, -0.120932, -0.142983, 0.057319, -0.598847, 0.169495, -0.72039, 0.096175, 0.096175, 0.096175, 0.063056, 0.063056, 0.063735, 0.063735, 0.059175, 0.099681, 0.099681, 0.099681, 0.050958, 0.068627, 0.068627, 0.066264, 0.066264, 0.063792, 0.063792, 0.066264, 0.066264, 0.068627, 0.068627, 0.336832, 0.336832, 0.349736, 0.349736]"
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)c1c(C)nn2c1ncc1c(=O)n(C(C)(CO)CO)ccc21,"[-0.131446, -0.225874, 0.638458, -0.648243, -0.334402, 0.313685, -0.401587, -0.399103, 0.098477, 0.304077, -0.424181, 0.166973, -0.204787, 0.500637, -0.596105, -0.116502, 0.19127, -0.42071, 0.035726, -0.591773, 0.035726, -0.591773, 0.098389, -0.278878, 0.229166, 0.111596, 0.111596, 0.111596, 0.142402, 0.142402, 0.142402, 0.113984, 0.131354, 0.131354, 0.131354, 0.084095, 0.084095, 0.424337, 0.084095, 0.084095, 0.424337, 0.144924, 0.152764]"
COC(=O)c1c(C)cc(Cc2ccccc2OC)c(C(=O)[O-])c1O,"[-0.125902, -0.267924, 0.648837, -0.612404, -0.301162, 0.203476, -0.379265, -0.267147, 0.173841, -0.207879, 0.000526, -0.133951, -0.147225, -0.084836, -0.239909, 0.205247, -0.223304, -0.132086, -0.278767, 0.691827, -0.750952, -0.751762, 0.343125, -0.55862, 0.114685, 0.114685, 0.114685, 0.127902, 0.127902, 0.127902, 0.10835, 0.103685, 0.103685, 0.114416, 0.106476, 0.108448, 0.121483, 0.104512, 0.104512, 0.104512, 0.388377]"
CN(c1ccccc1)C(C(=O)N1CC[NH2+]CC1)c1cccs1,"[-0.225501, -0.199846, 0.168326, -0.195132, -0.083655, -0.130038, -0.083655, -0.195132, -0.034873, 0.490755, -0.616435, -0.171434, -0.058762, -0.033232, -0.190535, -0.033232, -0.058762, -0.023299, -0.156875, -0.114611, -0.196446, 0.070252, 0.102204, 0.102204, 0.102204, 0.121661, 0.107477, 0.104528, 0.107477, 0.121661, 0.113972, 0.106853, 0.106853, 0.12216, 0.12216, 0.373146, 0.373146, 0.12216, 0.12216, 0.106853, 0.106853, 0.134016, 0.129224, 0.163156]"
CC(=O)Nc1c(O)c2ccccc2c2nc3ccccc3nc12,"[-0.488345, 0.675024, -0.737896, -0.404398, 0.004791, 0.221201, -0.471004, -0.035273, -0.134225, -0.071406, -0.08693, -0.107394, 0.009758, 0.153341, -0.360871, 0.167976, -0.164451, -0.077007, -0.077007, -0.172181, 0.182862, -0.398041, 0.136297, 0.157208, 0.157208, 0.157208, 0.35424, 0.450145, 0.134634, 0.115312, 0.118204, 0.107479, 0.124454, 0.117319, 0.117319, 0.124454]"
CC(=O)Nc1c(-c2ccccc2)nc2sc(N3CCCCC3)nn12,"[-0.492857, 0.683174, -0.706376, -0.431365, 0.146771, 0.055338, 0.052076, -0.136728, -0.092971, -0.10489, -0.092971, -0.136728, -0.545639, 0.195229, 0.002497, 0.245513, -0.097934, -0.01537, -0.142388, -0.122717, -0.142388, -0.01537, -0.416962, 0.088001, 0.158239, 0.158239, 0.158239, 0.371261, 0.111157, 0.109738, 0.107455, 0.109738, 0.111157, 0.083259, 0.083259, 0.087616, 0.087616, 0.073164, 0.073164, 0.087616, 0.087616, 0.083259, 0.083259]"
CCN(CC)C(=O)c1ccc(-c2ccc(C[NH3+])nc2)o1,"[-0.352974, 0.024134, -0.143121, 0.024134, -0.352974, 0.474912, -0.663931, 0.086445, -0.205218, -0.220024, 0.176725, -0.028292, -0.06772, -0.179781, 0.222889, -0.023389, -0.434834, -0.392815, 0.066816, -0.174404, 0.113731, 0.113731, 0.113731, 0.082118, 0.082118, 0.082118, 0.082118, 0.113731, 0.113731, 0.113731, 0.172093, 0.16391, 0.130566, 0.141848, 0.124207, 0.124207, 0.397588, 0.397588, 0.397588, 0.102969]"
CCOC(OCC)C(=O)C(C#N)c1ccc(C#N)cc1,"[-0.361954, 0.12054, -0.351378, 0.213943, -0.324472, 0.125955, -0.356892, 0.438786, -0.439395, -0.181863, 0.365789, -0.520169, 0.107172, -0.131219, -0.094106, 0.032611, 0.322402, -0.513663, -0.093394, -0.136006, 0.115496, 0.115496, 0.115496, 0.055227, 0.055227, 0.094455, 0.055227, 0.055227, 0.115496, 0.115496, 0.115496, 0.203203, 0.140331, 0.142551, 0.142551, 0.140331]"
Nc1ccc(-c2nc3cc(F)ccc3s2)c(O)c1,"[-0.664906, 0.360182, -0.280341, -0.072581, -0.177532, 0.234743, -0.489592, 0.222086, -0.306065, 0.296567, -0.167593, -0.238467, -0.094189, -0.039467, -0.030829, 0.342533, -0.537966, -0.410163, 0.37753, 0.367576, 0.126027, 0.107318, 0.164249, 0.150686, 0.132256, 0.465425, 0.162513]"
COc1ccc(Cl)cc1C1C([NH3+])CCC(=O)N1C,"[-0.13967, -0.202073, 0.205611, -0.206458, -0.125839, 0.131262, -0.153151, -0.18369, -0.054392, 0.035492, 0.130865, -0.463962, -0.166254, -0.257362, 0.549836, -0.700401, -0.142708, -0.211478, 0.113499, 0.113499, 0.113499, 0.145039, 0.140185, 0.149956, 0.104743, 0.084592, 0.39322, 0.39322, 0.39322, 0.103467, 0.103467, 0.129619, 0.129619, 0.11451, 0.11451, 0.11451]"
O=C([O-])[C@H]1CN(S(=O)(=O)C=Cc2ccccc2)c2ccccc2O1,"[-0.798878, 0.683657, -0.80897, 0.034378, -0.07288, -0.300679, 1.18706, -0.632926, -0.616525, -0.360369, 0.013873, 0.084123, -0.137569, -0.091561, -0.093889, -0.092718, -0.125133, 0.058509, -0.154343, -0.115181, -0.082749, -0.200408, 0.193022, -0.277355, 0.097176, 0.115558, 0.115558, 0.19876, 0.131524, 0.115965, 0.111298, 0.111994, 0.111298, 0.115965, 0.12443, 0.111416, 0.111108, 0.13546]"
CCc1nnc(-c2sc(C)nc2-c2ccccc2)o1,"[-0.307479, -0.184816, 0.427523, -0.389594, -0.320817, 0.372472, -0.170216, 0.059405, 0.298655, -0.406637, -0.460167, 0.200249, 0.03056, -0.126036, -0.095306, -0.092198, -0.092934, -0.13082, -0.232175, 0.111827, 0.111827, 0.111827, 0.12831, 0.12831, 0.155903, 0.155903, 0.155903, 0.115954, 0.109231, 0.110152, 0.109231, 0.115954]"
COc1nc(NC(C)=O)c(Cc2cccc(Cl)c2)s1,"[-0.135997, -0.179392, 0.353802, -0.577279, 0.298255, -0.445328, 0.680669, -0.495579, -0.717559, -0.089286, -0.184393, 0.12911, -0.167811, -0.059291, -0.181625, 0.167558, -0.153019, -0.221898, -0.001031, 0.120808, 0.120808, 0.120808, 0.388991, 0.163139, 0.163139, 0.163139, 0.114918, 0.114918, 0.118299, 0.113892, 0.137898, 0.139337]"
CCc1oc2ccccc2c1C(=O)N(C)CCN1CCOC1=O,"[-0.313959, -0.148348, 0.246588, -0.221624, 0.201984, -0.20233, -0.09087, -0.117805, -0.128952, -0.016757, -0.24647, 0.536549, -0.667647, -0.113795, -0.230404, -0.052936, -0.042582, -0.19832, -0.059192, 0.0647, -0.334678, 0.68439, -0.687987, 0.109107, 0.109107, 0.109107, 0.106878, 0.106878, 0.145807, 0.108386, 0.110673, 0.116716, 0.11743, 0.11743, 0.11743, 0.096371, 0.096371, 0.09312, 0.09312, 0.098124, 0.098124, 0.095134, 0.095134]"
Cc1cc(C)n(Cc2cccnc2)c1C(=O)NCc1ccco1,"[-0.354319, 0.095008, -0.370215, 0.19631, -0.388703, -0.021812, -0.069044, 0.043303, -0.074513, -0.136757, 0.100174, -0.428734, 0.044116, -0.138625, 0.524572, -0.630982, -0.40108, -0.029036, 0.19688, -0.259169, -0.201696, 0.005156, -0.189004, 0.119721, 0.111532, 0.121968, 0.148466, 0.142704, 0.118762, 0.127872, 0.108487, 0.099959, 0.112399, 0.127005, 0.090561, 0.100168, 0.335715, 0.090611, 0.110893, 0.149114, 0.146257, 0.125977]"
CC1CCC(C(C)C)C([NH2+]CC[NH+](C)C)(C(=O)[O-])C1,"[-0.365628, 0.091968, -0.154545, -0.139668, -0.076837, 0.093679, -0.365048, -0.365048, 0.098652, -0.239288, -0.028413, -0.07231, 0.081115, -0.248601, -0.248601, 0.637762, -0.790175, -0.731709, -0.227248, 0.104663, 0.104663, 0.104663, 0.050037, 0.070554, 0.070554, 0.075546, 0.075546, 0.064482, 0.047858, 0.107794, 0.107794, 0.107794, 0.107794, 0.107794, 0.107794, 0.346498, 0.346498, 0.118367, 0.118367, 0.14032, 0.14032, 0.339858, 0.146347, 0.146347, 0.146347, 0.146347, 0.146347, 0.146347, 0.103152, 0.103152]"
[O-][n+]1onc(C[NH+]2CCC(Cc3nc[nH]c3)CC2)c1C#N,"[-0.327059, 0.421126, -0.009605, -0.205906, 0.174329, -0.117257, 0.00443, -0.038568, -0.188269, 0.031692, -0.206845, 0.175525, -0.610157, 0.148344, -0.219123, -0.131729, -0.186789, -0.051325, -0.046454, 0.30532, -0.390295, 0.179973, 0.18544, 0.329923, 0.126761, 0.122371, 0.098535, 0.101567, 0.062674, 0.095121, 0.090898, 0.120264, 0.369575, 0.140384, 0.105688, 0.100521, 0.105624, 0.133295]"
CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)N1CCOCC1,"[-0.313896, -0.136433, 0.241583, -0.508778, 0.219721, 0.069998, 0.167214, 0.077861, -0.366446, -0.364597, -0.285336, 0.142187, -0.218466, 1.160362, -0.616065, -0.631385, -0.292168, -0.062812, 0.041664, -0.34171, 0.044444, -0.060018, 0.107894, 0.107894, 0.107894, 0.08886, 0.08886, 0.096739, 0.119568, 0.119568, 0.119568, 0.119568, 0.119568, 0.119568, 0.097, 0.097, 0.082379, 0.082379, 0.082379, 0.082379, 0.097, 0.097]"
Cc1ncsc1CC[NH+](C)C(c1ccc(F)cc1)c1ncccn1,"[-0.387055, 0.229055, -0.448179, 0.019953, 0.04674, -0.054341, -0.176012, -0.042665, 0.013897, -0.247734, -0.036347, 0.018384, -0.094686, -0.220359, 0.304759, -0.166666, -0.220359, -0.094686, 0.356682, -0.417766, 0.162892, -0.18671, 0.162892, -0.417766, 0.132454, 0.132454, 0.132454, 0.161893, 0.125228, 0.125228, 0.112103, 0.112103, 0.302843, 0.154099, 0.154099, 0.154099, 0.150248, 0.129059, 0.153742, 0.153742, 0.129059, 0.114515, 0.152136, 0.114515]"
COC1CCC(c2cnn(Cc3ccccc3)c2)n2nc(N)nc21,"[-0.131147, -0.299943, 0.134962, -0.18529, -0.177427, 0.092473, -0.072268, -0.044667, -0.420786, 0.193711, -0.105866, 0.075038, -0.149996, -0.093402, -0.105514, -0.093402, -0.149996, -0.131486, 0.082694, -0.552883, 0.546163, -0.733003, -0.607966, 0.23919, 0.091721, 0.091721, 0.091721, 0.077571, 0.096485, 0.096485, 0.101968, 0.101968, 0.094863, 0.127145, 0.115412, 0.115412, 0.111214, 0.108854, 0.107753, 0.108854, 0.111214, 0.172859, 0.383796, 0.383796]"
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]"
COC(=O)c1cscc1Sc1ccc(C(F)(F)F)cn1,"[-0.129814, -0.251674, 0.629995, -0.596147, -0.112296, -0.195427, 0.184055, -0.217962, 0.024956, -0.057476, 0.226482, -0.164308, -0.007003, -0.202127, 0.772772, -0.257006, -0.257006, -0.257006, 0.122477, -0.403747, 0.116955, 0.116955, 0.116955, 0.193827, 0.194708, 0.137661, 0.149972, 0.121225]"
CCOC(=O)c1cccc2nc(N)n(C(C)(C)C)c12,"[-0.364387, 0.128184, -0.299362, 0.613199, -0.595334, -0.143575, -0.143261, -0.104984, -0.1707, 0.173132, -0.696967, 0.546979, -0.695303, -0.208508, 0.386051, -0.419449, -0.419449, -0.419449, 0.086002, 0.120125, 0.120125, 0.120125, 0.071314, 0.071314, 0.119475, 0.110953, 0.125915, 0.381054, 0.381054, 0.125081, 0.125081, 0.125081, 0.125081, 0.125081, 0.125081, 0.125081, 0.125081, 0.125081]"
CCCS(=O)c1c(Cl)cnc(Cl)c1Cl,"[-0.320621, -0.052637, -0.264655, 0.606872, -0.672584, -0.106291, 0.107655, -0.059007, 0.061412, -0.341606, 0.239272, -0.090453, 0.046196, -0.052097, 0.107633, 0.107633, 0.107633, 0.077606, 0.077606, 0.138507, 0.138507, 0.143421]"
CCOC(=O)N1CCN(C(=O)CC(CC)C[NH3+])CC1,"[-0.37174, 0.130744, -0.322313, 0.682032, -0.694883, -0.224794, -0.034091, -0.04096, -0.17508, 0.552803, -0.669903, -0.304615, 0.015487, -0.121862, -0.332084, 0.013004, -0.436714, -0.04096, -0.034091, 0.117668, 0.117668, 0.117668, 0.072433, 0.072433, 0.092364, 0.092364, 0.094684, 0.094684, 0.126309, 0.126309, 0.063651, 0.076918, 0.076918, 0.104842, 0.104842, 0.104842, 0.09731, 0.09731, 0.394902, 0.394902, 0.394902, 0.094684, 0.094684, 0.092364, 0.092364]"
CC(OC(=O)C1CC1C)C(=O)N(C)Cc1nc2ccccc2s1,"[-0.39921, 0.143741, -0.289425, 0.643683, -0.618243, -0.217207, -0.24496, 0.062347, -0.339691, 0.470665, -0.658532, -0.092657, -0.228882, -0.088584, 0.213127, -0.459935, 0.185121, -0.164444, -0.09589, -0.094445, -0.130473, -0.012915, -0.00499, 0.138719, 0.138772, 0.131083, 0.08592, 0.135579, 0.133385, 0.123157, 0.082303, 0.108174, 0.113256, 0.111346, 0.118515, 0.112707, 0.124605, 0.150033, 0.123681, 0.132845, 0.113688, 0.115153, 0.12888]"
O=S1(=O)c2cccc3cccc(c23)N1CC(O)c1ccccc1F,"[-0.603159, 1.175093, -0.603159, -0.144864, -0.052531, -0.091309, -0.145863, 0.093463, -0.145863, -0.058581, -0.196189, 0.158397, -0.043102, -0.295563, -0.053311, 0.222358, -0.624131, -0.099274, -0.114697, -0.12281, -0.071711, -0.237657, 0.261091, -0.162767, 0.142055, 0.127439, 0.126037, 0.126037, 0.114892, 0.127947, 0.111862, 0.111862, 0.053895, 0.432175, 0.113187, 0.110461, 0.112732, 0.145558]"
O=C1CC(c2ccco2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21,"[-0.59068, 0.514757, -0.295475, -0.009828, 0.196173, -0.256572, -0.206123, 0.00917, -0.189642, -0.218206, 0.208956, -0.184636, 0.166844, -0.448176, 0.371886, -0.283958, -0.074138, 0.161837, -0.182855, -0.081458, -0.115064, -0.081458, -0.182855, 0.490554, -0.577459, -0.246094, 0.135655, 0.135655, 0.094977, 0.155015, 0.146632, 0.124617, 0.122342, 0.122342, 0.104189, 0.375831, 0.125861, 0.113453, 0.108617, 0.113453, 0.125861]"
OCc1ncc(-c2c(Cl)cccc2Cl)s1,"[-0.613582, 0.079124, 0.178956, -0.431416, -0.001763, -0.028006, -0.051852, 0.13378, -0.115306, -0.168484, -0.041464, -0.168484, 0.13378, -0.115306, 0.036199, 0.450531, 0.08519, 0.08519, 0.140085, 0.143279, 0.126269, 0.143279]"
CN1C=CC(C(C(N)=O)c2ccccc2)c2ccccc21,"[-0.227987, -0.055305, -0.032902, -0.281382, 0.021897, -0.184071, 0.641058, -0.692667, -0.704958, 0.085245, -0.143025, -0.092724, -0.109555, -0.092724, -0.143025, -0.021052, -0.123909, -0.138721, -0.094945, -0.21206, 0.136506, 0.112302, 0.112302, 0.112302, 0.114463, 0.114117, 0.072808, 0.105192, 0.383696, 0.383696, 0.107412, 0.104424, 0.104987, 0.104424, 0.107412, 0.100109, 0.104209, 0.105206, 0.117245]"
Cc1ccc(C([NH3+])(C(N)=O)c2ccccc2)c(C)c1,"[-0.376164, 0.169679, -0.169129, -0.139547, -0.060309, 0.107356, -0.498269, 0.578333, -0.662958, -0.637707, 0.016129, -0.133187, -0.084898, -0.092787, -0.084898, -0.133187, 0.139868, -0.378201, -0.225524, 0.120308, 0.120308, 0.120308, 0.114321, 0.127326, 0.408328, 0.408328, 0.408328, 0.3929, 0.3929, 0.117019, 0.1145, 0.11297, 0.1145, 0.117019, 0.119186, 0.119186, 0.119186, 0.118479]"
Fc1ccc(N2CC(c3ccccc3)=Nc3nncn32)cc1,"[-0.16677, 0.304496, -0.216133, -0.126127, 0.098941, -0.085659, -0.161576, 0.316988, 0.001414, -0.114684, -0.090446, -0.081079, -0.090446, -0.114684, -0.460121, 0.383897, -0.413188, -0.349807, 0.087917, 0.010245, -0.126127, -0.216133, 0.156574, 0.140145, 0.134169, 0.134169, 0.117697, 0.114244, 0.110641, 0.114244, 0.117697, 0.172785, 0.140145, 0.156574]"
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]"
Clc1c(OC)ccnc1C[S+](O)c1nc2c([nH]1)csc2,"[-0.051756, -0.057956, 0.261256, -0.200712, -0.13334, -0.260192, 0.135213, -0.431824, 0.219348, -0.373285, 0.723472, -0.500307, 0.174577, -0.436223, 0.161731, 0.168519, -0.297617, -0.316752, 0.189072, -0.294035, 0.116451, 0.115951, 0.121778, 0.165995, 0.105192, 0.232799, 0.207135, 0.492023, 0.375379, 0.195669, 0.19244]"
S(C(c1c(F)cccc1F)C)CCC(=O)NC(=O)N,"[-0.217633, 0.085919, -0.179012, 0.268501, -0.150599, -0.256341, -0.031105, -0.257702, 0.279571, -0.143898, -0.360496, -0.117279, -0.269274, 0.637787, -0.575988, -0.531388, 0.795515, -0.775452, -0.715543, 0.093947, 0.150379, 0.123777, 0.148007, 0.120489, 0.10826, 0.120354, 0.097444, 0.104234, 0.139209, 0.146215, 0.392284, 0.368041, 0.401778]"
O=C([O-])c1cscc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.789722, 0.697147, -0.819015, -0.054545, -0.190784, 0.194823, -0.178622, -0.137877, 1.11265, -0.655877, -0.655877, -0.124074, -0.054758, -0.149198, 0.183237, -0.12811, -0.149198, -0.054758, 0.183968, 0.181587, 0.140717, 0.153783, 0.153783, 0.140717]"
Cn1nc2n(c1=O)CC(c1nc(C3CCOCC3)n[nH]1)CC2,"[-0.228134, 0.003703, -0.472442, 0.326556, -0.167894, 0.551709, -0.667008, -0.03149, -0.074571, 0.339614, -0.604529, 0.335783, -0.035436, -0.195101, 0.070776, -0.363043, 0.070776, -0.195101, -0.401154, -0.152082, -0.14291, -0.205292, 0.124612, 0.124612, 0.124612, 0.105747, 0.105747, 0.11027, 0.082309, 0.092388, 0.092388, 0.063826, 0.063826, 0.063826, 0.063826, 0.092388, 0.092388, 0.371715, 0.103079, 0.103079, 0.128315, 0.128315]"
CC(C)(C)OC(=O)Nc1cccc(C(=O)[O-])c1F,"[-0.431805, 0.456858, -0.431805, -0.431805, -0.380566, 0.762733, -0.636241, -0.45414, 0.14192, -0.173808, -0.104369, -0.100253, -0.174434, 0.713163, -0.826729, -0.822638, 0.191178, -0.131794, 0.125542, 0.125542, 0.125542, 0.125542, 0.125542, 0.125542, 0.125542, 0.125542, 0.125542, 0.359069, 0.121595, 0.115636, 0.108353]"
Cc1cccc(NC(=O)c2ccc3c(c2)N(C)C2CCCCN2C3=O)c1,"[-0.374782, 0.177588, -0.190283, -0.077264, -0.216706, 0.250697, -0.407389, 0.562662, -0.63837, -0.007533, -0.162993, -0.056638, -0.159598, 0.195379, -0.226673, -0.180167, -0.219864, 0.209812, -0.215526, -0.111031, -0.153216, -0.00928, -0.220705, 0.514308, -0.671496, -0.272214, 0.119237, 0.119237, 0.119237, 0.111626, 0.108774, 0.123831, 0.350966, 0.127074, 0.115166, 0.13147, 0.117029, 0.117029, 0.117029, 0.067973, 0.093994, 0.093994, 0.078356, 0.078356, 0.085605, 0.085605, 0.08033, 0.08033, 0.139032]"
COC(=O)c1nonc1-c1nonc1C(=O)OC,"[-0.130392, -0.224221, 0.600458, -0.536026, -0.002815, -0.1416, 0.1122, -0.174812, 0.127367, 0.122251, -0.176321, 0.10918, -0.147559, 0.000625, 0.594104, -0.519354, -0.226079, -0.132564, 0.131513, 0.121678, 0.123074, 0.129143, 0.119067, 0.121083]"
COC(=O)c1cn(CS(N)(=O)=O)c2ccc(C)cc12,"[-0.127675, -0.234404, 0.610214, -0.660552, -0.231302, -0.006462, 0.021234, -0.255658, 1.292331, -0.833031, -0.666281, -0.666281, 0.093027, -0.174072, -0.161203, 0.150264, -0.37262, -0.205828, 0.019701, 0.109584, 0.109584, 0.109584, 0.156472, 0.193301, 0.193301, 0.415129, 0.415129, 0.125787, 0.113594, 0.117516, 0.117516, 0.117516, 0.114582]"
C[NH+](C)CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,"[-0.255051, 0.058967, -0.251388, 0.032753, -0.172977, 0.429249, -0.529865, 0.277948, -0.459902, 0.588267, -0.688944, -0.188044, -0.068486, -0.146447, -0.045514, -0.21647, 0.252909, -0.436642, -0.088943, -0.083405, -0.121598, -0.064683, -0.195435, 0.142711, 0.15107, 0.15107, 0.15107, 0.317934, 0.15107, 0.15107, 0.15107, 0.150101, 0.150101, 0.369499, 0.112226, 0.111825, 0.1109, 0.140087, 0.358366, 0.124242, 0.114123, 0.11749, 0.147672]"
Oc1ccc2ccncc2c1C[NH+]1CCCC(C(F)(F)F)C1,"[-0.49398, 0.291438, -0.209486, -0.104881, 0.078224, -0.180213, 0.067643, -0.423046, 0.070348, -0.006503, -0.115298, -0.079426, -0.006721, -0.039122, -0.14561, -0.141373, -0.201976, 0.762112, -0.261627, -0.253415, -0.254815, -0.056199, 0.469038, 0.162068, 0.128949, 0.136069, 0.091773, 0.103006, 0.134017, 0.139101, 0.30529, 0.096913, 0.130237, 0.107733, 0.096901, 0.092575, 0.089143, 0.156205, 0.132441, 0.132468]"
CC(=O)c1ccn(S(=O)(=O)C2CCCCC2)c1,"[-0.466301, 0.554749, -0.624956, -0.123389, -0.196576, -0.04702, -0.156821, 1.148686, -0.57413, -0.57413, -0.148861, -0.142314, -0.117685, -0.130031, -0.117685, -0.142314, -0.014608, 0.154049, 0.154049, 0.154049, 0.149753, 0.141533, 0.15179, 0.088576, 0.088576, 0.080856, 0.080856, 0.073166, 0.073166, 0.080856, 0.080856, 0.088576, 0.088576, 0.144103]"
CCN(c1cccc(F)c1)S(=O)(=O)NC(C)=O,"[-0.343416, 0.0461, -0.359922, 0.208787, -0.198626, -0.045072, -0.231147, 0.311079, -0.16688, -0.290904, 1.291641, -0.611997, -0.611997, -0.58214, 0.717976, -0.498623, -0.631711, 0.115527, 0.115527, 0.115527, 0.073868, 0.073868, 0.133926, 0.12196, 0.152914, 0.16737, 0.416941, 0.169809, 0.169809, 0.169809]"
Cc1sc2c(c1C)c(=O)[nH]c1c(C(=O)[O-])nnn21,"[-0.361805, 0.036118, 0.070747, 0.077994, -0.200462, 0.092048, -0.351507, 0.583591, -0.616723, -0.374801, 0.271, -0.12173, 0.693419, -0.816774, -0.784118, -0.258131, -0.171585, 0.071579, 0.138154, 0.138154, 0.138154, 0.124998, 0.124998, 0.124998, 0.371682]"
COc1cc2sc(Br)nc2c(C)c1N,"[-0.135358, -0.203298, 0.161433, -0.274669, -0.014124, 0.037011, 0.16618, -0.045874, -0.413092, 0.122331, -0.006473, -0.336509, 0.123294, -0.683819, 0.108057, 0.108057, 0.108057, 0.149541, 0.117439, 0.117439, 0.117439, 0.338467, 0.338467]"
Cl/C(=C/C[N+](CC(=O)OCCc1ccccc1)(C)C)C,"[-0.164275, 0.231714, -0.242565, -0.070825, 0.255836, -0.261192, 0.636427, -0.564287, -0.27746, 0.078486, -0.20745, 0.104089, -0.160517, -0.096998, -0.115655, -0.093488, -0.157682, -0.274372, -0.280208, -0.405723, 0.146091, 0.139795, 0.151026, 0.192163, 0.195781, 0.077898, 0.079839, 0.101504, 0.100777, 0.111168, 0.106422, 0.107361, 0.103664, 0.111194, 0.14854, 0.163747, 0.142192, 0.135774, 0.163681, 0.144028, 0.1496, 0.147742, 0.14616]"
COc1ccnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,"[-0.140691, -0.182599, 0.340926, -0.317694, 0.174461, -0.468073, 0.354768, -0.306, 0.543836, -0.586989, -0.225995, -0.048366, 0.072467, -0.143521, -0.098286, -0.103915, -0.098286, -0.143521, 0.599106, -0.623519, -0.134252, -0.203029, 0.118173, 0.118173, 0.118173, 0.161143, 0.108319, 0.105711, 0.105711, 0.107641, 0.10886, 0.1076, 0.10886, 0.107641, 0.121056, 0.121056, 0.121056]"
CC1(C)C[NH+](CC2CCCN(S(C)(=O)=O)C2)C1(C)C,"[-0.381905, 0.148943, -0.381905, -0.104005, -0.025888, -0.077363, 0.001216, -0.157575, -0.145365, -0.0208, -0.328027, 1.245466, -0.564595, -0.672354, -0.672354, -0.039954, 0.26605, -0.419978, -0.419978, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.126364, 0.126364, 0.32592, 0.11378, 0.11378, 0.088997, 0.081633, 0.081633, 0.084828, 0.084828, 0.089634, 0.089634, 0.215881, 0.215881, 0.215881, 0.080779, 0.080779, 0.138372, 0.138372, 0.138372, 0.138372, 0.138372, 0.138372]"
S1(=O)(=O)[C@](COC=O)(C)[C@H](C([O-])=O)N2C(=O)/C(=C/C([O-])=O)[C@@H]12,"[1.058239, -0.608075, -0.60228, 0.009176, 0.008998, -0.238621, 0.499251, -0.561119, -0.393978, -0.061218, 0.69433, -0.788798, -0.804477, -0.219039, 0.50361, -0.514113, -0.022026, -0.176092, 0.725055, -0.826817, -0.76612, -0.10954, 0.109496, 0.104363, 0.110078, 0.139868, 0.140351, 0.151844, 0.117729, 0.158357, 0.161571]"
O=C1C2CC[NH+](CC2)C1CSc1ccc(Cl)cc1,"[-0.446249, 0.428156, -0.08249, -0.171146, -0.040903, 0.001503, -0.040676, -0.174472, 0.004308, -0.198364, -0.122409, 0.054529, -0.101062, -0.154596, 0.164266, -0.141866, -0.154977, -0.10288, 0.113523, 0.117935, 0.11429, 0.118262, 0.117313, 0.315904, 0.114872, 0.120028, 0.120855, 0.109255, 0.130402, 0.118324, 0.131198, 0.128469, 0.139317, 0.141956, 0.127423]"
COC(=O)/C1=C(C(=O)OC)/C(C(=O)OC)=C(/O)c2ccccc2CC1,"[-0.128958, -0.249639, 0.597484, -0.577783, -0.028307, -0.090863, 0.589975, -0.598417, -0.226498, -0.126516, -0.290775, 0.612705, -0.623541, -0.252602, -0.128256, 0.365112, -0.474656, -0.075769, -0.110124, -0.101597, -0.081638, -0.149397, 0.085867, -0.157191, -0.140963, 0.116904, 0.116904, 0.116904, 0.113297, 0.113297, 0.113297, 0.113297, 0.113297, 0.113297, 0.463358, 0.125931, 0.114587, 0.111001, 0.115811, 0.097699, 0.097699, 0.102883, 0.102883]"
COc1ccc(Nc2nc(N)c(C(=O)C(C)C)s2)cc1OC,"[-0.135225, -0.187492, 0.14339, -0.204673, -0.181342, 0.209651, -0.358041, 0.379599, -0.613951, 0.484074, -0.619075, -0.34185, 0.419954, -0.630854, 0.017738, -0.345815, -0.345815, -0.049852, -0.287303, 0.164416, -0.239606, -0.126078, 0.102551, 0.102551, 0.102551, 0.13694, 0.128275, 0.380946, 0.365279, 0.365279, 0.066564, 0.106041, 0.106041, 0.106041, 0.106041, 0.106041, 0.106041, 0.153317, 0.102551, 0.102551, 0.102551]"
N#CC1(c2c(Cl)cccc2Cl)CCOCC1,"[-0.526617, 0.30766, 0.11977, -0.071293, 0.115695, -0.080063, -0.16539, -0.047757, -0.16539, 0.115695, -0.080063, -0.228058, 0.08105, -0.359281, 0.08105, -0.228058, 0.140922, 0.131552, 0.140922, 0.115626, 0.115626, 0.063788, 0.063788, 0.063788, 0.063788, 0.115626, 0.115626]"
CCOC(CSc1cc(C)ccc1C)C(=O)[O-],"[-0.362765, 0.123552, -0.329455, 0.059631, -0.186664, -0.162281, 0.015451, -0.201733, 0.158372, -0.37146, -0.162628, -0.155805, 0.118115, -0.373028, 0.669717, -0.827413, -0.796874, 0.113931, 0.113931, 0.113931, 0.051156, 0.051156, 0.06134, 0.11775, 0.11775, 0.118794, 0.117968, 0.117968, 0.117968, 0.111609, 0.111484, 0.116177, 0.116177, 0.116177]"
CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)[O-])c(N)n2)CC1,"[-0.4331, 0.456649, -0.4331, -0.4331, -0.348277, 0.697492, -0.683573, -0.246955, -0.034356, -0.035034, -0.172371, 0.517065, -0.576921, 0.180941, -0.324434, 0.706127, -0.8452, -0.801927, 0.506034, -0.638197, -0.630708, -0.035034, -0.034356, 0.125739, 0.125739, 0.125739, 0.125739, 0.125739, 0.125739, 0.125739, 0.125739, 0.125739, 0.090496, 0.090496, 0.083955, 0.083955, 0.093346, 0.359766, 0.359766, 0.083955, 0.083955, 0.090496, 0.090496]"
s1c2c(nc1-c1c(NC(=O)C)sc3c1CCC[NH2+]C3)cccc2,"[-0.010276, -0.011376, 0.182665, -0.432638, 0.227961, -0.178811, 0.159188, -0.393211, 0.665557, -0.613397, -0.489929, 0.01967, -0.084827, 0.037629, -0.144028, -0.152999, 0.002871, -0.19341, -0.023231, -0.155949, -0.097462, -0.09, -0.130491, 0.349024, 0.170479, 0.169886, 0.153265, 0.09546, 0.085774, 0.097971, 0.100243, 0.100653, 0.101302, 0.365104, 0.367519, 0.13249, 0.12709, 0.129896, 0.114673, 0.115628, 0.13004]"
COC(=O)N1[C@@H]2C=C[C@@H](CC2)[C@@H]1c1ccc(N)cc1,"[-0.118754, -0.271127, 0.687446, -0.716225, -0.26886, 0.144964, -0.168666, -0.114289, -0.014208, -0.14741, -0.179926, 0.076286, 0.003769, -0.134215, -0.234951, 0.286112, -0.744016, -0.234951, -0.134215, 0.10807, 0.10807, 0.10807, 0.077202, 0.120736, 0.109026, 0.083956, 0.079978, 0.079978, 0.087185, 0.087185, 0.060191, 0.107045, 0.126179, 0.35357, 0.35357, 0.126179, 0.107045]"
CN(C)c1ccc(CC(CO)n2cncc2-c2cnn(C)c2)cc1,"[-0.224246, -0.13652, -0.223553, 0.167809, -0.20402, -0.132912, 0.075996, -0.224542, 0.068989, 0.082073, -0.599749, -0.037688, 0.107551, -0.540194, -0.085401, 0.072746, -0.07504, -0.038567, -0.420334, 0.249265, -0.262938, -0.121976, -0.140847, -0.204126, 0.090638, 0.111863, 0.105309, 0.090445, 0.104256, 0.113141, 0.112584, 0.109637, 0.103628, 0.102079, 0.070038, 0.060914, 0.078966, 0.378605, 0.136854, 0.133743, 0.146371, 0.138954, 0.124308, 0.136257, 0.16847, 0.11265, 0.118515]"
N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N,"[-0.596852, 0.3715, -0.222973, -0.11151, 0.350031, -0.544539, 0.104477, 0.026243, -0.125635, -0.088157, -0.090422, -0.087408, -0.122086, -0.109902, 0.166066, -0.16211, -0.075051, -0.096777, -0.080083, -0.164648, 0.365783, -0.649744, 0.117041, 0.111144, 0.10985, 0.111144, 0.117041, 0.135356, 0.11681, 0.114966, 0.11681, 0.135356, 0.37914, 0.37914]"
CCC1(c2ccc(OCCOC)cc2)NC(=O)c2ccccc2N1,"[-0.311508, -0.19735, 0.365505, -0.035334, -0.094052, -0.232125, 0.267536, -0.273428, 0.033755, 0.033669, -0.305587, -0.128594, -0.232125, -0.094052, -0.465671, 0.584557, -0.724126, -0.189829, -0.071493, -0.157841, -0.048849, -0.225826, 0.261498, -0.468191, 0.102616, 0.102616, 0.102616, 0.092343, 0.092343, 0.114794, 0.134208, 0.077295, 0.077295, 0.066793, 0.066793, 0.093624, 0.093624, 0.093624, 0.134208, 0.114794, 0.352213, 0.105369, 0.108965, 0.107313, 0.134978, 0.341035]"
S1S[C@@]2(CO)N(C)C(=O)[C@]13N(c1c(cccc1)C3)C2=O,"[-0.083829, -0.112118, 0.056862, 0.06653, -0.580456, -0.116352, -0.210565, 0.447482, -0.581174, 0.122622, -0.19812, 0.152368, 0.041041, -0.129798, -0.108417, -0.089993, -0.172734, -0.214801, 0.456524, -0.506615, 0.102526, 0.102401, 0.411993, 0.128537, 0.123635, 0.132459, 0.124608, 0.110815, 0.115359, 0.12298, 0.134083, 0.152144]"
COC(=O)C(C)CNC(=O)Nc1cccc(Cl)c1OC(C)C,"[-0.125574, -0.263753, 0.629881, -0.610763, -0.108237, -0.340285, 0.016412, -0.459794, 0.696852, -0.676166, -0.446335, 0.171237, -0.197789, -0.076759, -0.181176, 0.054557, -0.103539, 0.09104, -0.3115, 0.29523, -0.407255, -0.407255, 0.112294, 0.112294, 0.112294, 0.097736, 0.1202, 0.1202, 0.1202, 0.079171, 0.079171, 0.343763, 0.323972, 0.125073, 0.117899, 0.130574, 0.038196, 0.121322, 0.121322, 0.121322, 0.121322, 0.121322, 0.121322]"
C[NH+](C)CCc1cn(CO)c2ccc(Cn3cncn3)cc12,"[-0.248233, 0.077349, -0.248233, -0.043258, -0.17492, -0.024545, -0.11853, -0.092002, 0.208635, -0.637544, 0.111472, -0.178427, -0.149429, 0.044648, -0.098096, 0.173788, 0.100697, -0.521895, 0.169184, -0.416402, -0.181482, -0.035961, 0.143861, 0.143861, 0.143861, 0.335745, 0.143861, 0.143861, 0.143861, 0.108499, 0.108499, 0.105071, 0.105071, 0.156274, 0.081771, 0.081771, 0.441719, 0.1247, 0.106897, 0.116084, 0.116084, 0.16954, 0.143075, 0.119217]"
Cc1nc(C)c(-c2csc3nc(N)nn23)s1,"[-0.40426, 0.291849, -0.496743, 0.271561, -0.392768, -0.13433, 0.145276, -0.277016, 0.117719, 0.223787, -0.624632, 0.564871, -0.719857, -0.524538, 0.104121, 0.015029, 0.150202, 0.150202, 0.150202, 0.134949, 0.134949, 0.134949, 0.203589, 0.390445, 0.390445]"
Nc1ccc(-c2cccs2)n(CC2CCCO2)c1=O,"[-0.686524, 0.14265, -0.164192, -0.207053, 0.134077, -0.045875, -0.152642, -0.11308, -0.194444, 0.06802, -0.086552, -0.106694, 0.20181, -0.182441, -0.151578, 0.075265, -0.373196, 0.41605, -0.67565, 0.347567, 0.347567, 0.139114, 0.132426, 0.14415, 0.131282, 0.164703, 0.101551, 0.101551, 0.028912, 0.091681, 0.091681, 0.08422, 0.08422, 0.055712, 0.055712]"
Cn1c2ccccc2c(=O)c2c(O)cc3c(c12)N=CC(C)(C)O3,"[-0.214669, -0.042142, 0.172936, -0.198675, -0.057555, -0.127332, -0.078674, -0.130147, 0.436017, -0.642242, -0.281397, 0.383378, -0.50245, -0.408458, 0.271683, -0.044446, 0.151193, -0.297923, 0.029865, 0.355472, -0.430609, -0.430609, -0.26181, 0.113697, 0.113697, 0.113697, 0.130094, 0.116077, 0.113355, 0.106109, 0.461702, 0.177647, 0.103224, 0.133216, 0.133216, 0.133216, 0.133216, 0.133216, 0.133216]"
S1c2c(c(C([O-])=O)ccc2)Oc2c1cccc2C=O,"[-0.020621, -0.052619, 0.206619, -0.14075, 0.700528, -0.778024, -0.828865, -0.095651, -0.104958, -0.111977, -0.20433, 0.216908, -0.051371, -0.083734, -0.108232, -0.078933, -0.114371, 0.375164, -0.526438, 0.113886, 0.120027, 0.130243, 0.138207, 0.125411, 0.114385, 0.059496]"
Fc1nc(F)c(F)c(SCCCNc2ncccn2)c1F,"[-0.131338, 0.349728, -0.473501, 0.349728, -0.131338, 0.105696, -0.102103, -0.090871, -0.022513, -0.144901, -0.137961, 0.041085, -0.407266, 0.549046, -0.536959, 0.176895, -0.260104, 0.176895, -0.536959, 0.105696, -0.102103, 0.115503, 0.115503, 0.095075, 0.095075, 0.064846, 0.064846, 0.339, 0.09882, 0.135656, 0.09882]"
COC(=O)N1CN(C(=O)OC)CN(C(=O)OC)C1,"[-0.122696, -0.258595, 0.694946, -0.666719, -0.281248, 0.075359, -0.277446, 0.688919, -0.659336, -0.263351, -0.123415, 0.080472, -0.272083, 0.692698, -0.667243, -0.26951, -0.119367, 0.09253, 0.113374, 0.113374, 0.113374, 0.105954, 0.105954, 0.113374, 0.113374, 0.113374, 0.105954, 0.105954, 0.113374, 0.113374, 0.113374, 0.105954, 0.105954]"
S=c1n(Cc2c(CCO)cccc2)cc(C)c(=O)[nH]1,"[-0.672665, 0.411915, -0.048614, -0.068512, 0.015161, 0.072397, -0.224206, 0.141973, -0.648867, -0.157496, -0.093839, -0.099748, -0.143487, 0.020048, -0.040922, -0.350168, 0.55579, -0.624909, -0.379807, 0.117715, 0.105657, 0.10629, 0.098046, 0.046405, 0.062801, 0.435915, 0.108162, 0.105208, 0.107393, 0.102162, 0.157941, 0.127424, 0.126209, 0.136973, 0.391656]"
O=C(OC)[C@@]1(C)[N@@H+](C)[C@@H](c2c(C)cccc2)[C@@H](C#N)C1,"[-0.543306, 0.552099, -0.213978, -0.132883, 0.152554, -0.427219, -0.046713, -0.259714, 0.077079, -0.025589, 0.120407, -0.387824, -0.154514, -0.094357, -0.103978, -0.149163, -0.058361, 0.337643, -0.512247, -0.230396, 0.120039, 0.114569, 0.126129, 0.154348, 0.166651, 0.153749, 0.341436, 0.160072, 0.137804, 0.161898, 0.14591, 0.122506, 0.126843, 0.137826, 0.114518, 0.109878, 0.112046, 0.136371, 0.175592, 0.132068, 0.150207]"
Nc1ccc(C(c2ccccc2)c2nc(N)nc(N)n2)c(Cl)c1,"[-0.72035, 0.321534, -0.231573, -0.1061, -0.033243, -0.121922, 0.084544, -0.150672, -0.100576, -0.114919, -0.100576, -0.150672, 0.471708, -0.659061, 0.658697, -0.667889, -0.719199, 0.658697, -0.667889, -0.659061, 0.112688, -0.090189, -0.307103, 0.36253, 0.36253, 0.126254, 0.114325, 0.108568, 0.10461, 0.10709, 0.106259, 0.10709, 0.10461, 0.385444, 0.385444, 0.385444, 0.385444, 0.147479]"
Nc1c(F)cccc1Sc1nnnn1C1CC1,"[-0.661648, 0.160711, 0.18051, -0.145305, -0.202884, -0.108817, -0.132662, -0.058015, -0.004932, 0.196292, -0.331949, -0.12846, -0.175672, 0.100023, 0.056984, -0.240348, -0.240348, 0.349102, 0.349102, 0.151398, 0.118048, 0.119651, 0.114017, 0.1338, 0.1338, 0.1338, 0.1338]"
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]"
CN(C(=O)C[NH+]1CCCCC1)C(C)(C)C(=O)c1ccccc1Cl,"[-0.22663, -0.13235, 0.507605, -0.592611, -0.205662, 0.005137, -0.036172, -0.150066, -0.128699, -0.150066, -0.036172, 0.212022, -0.410268, -0.410268, 0.406379, -0.462645, -0.087341, -0.101339, -0.093205, -0.065837, -0.154816, 0.12105, -0.094286, 0.115513, 0.115513, 0.115513, 0.167932, 0.167932, 0.325648, 0.113334, 0.113334, 0.092956, 0.092956, 0.075752, 0.075752, 0.092956, 0.092956, 0.113334, 0.113334, 0.131145, 0.131145, 0.131145, 0.131145, 0.131145, 0.131145, 0.130292, 0.12094, 0.122336, 0.14109]"
Clc1ncc(CN2C(=[NH+]C#N)C(=O)N(C)CC2)cc1,"[-0.13441, 0.309575, -0.42123, 0.077062, 0.032309, -0.115969, 0.010228, 0.287882, -0.314313, 0.490696, -0.525773, 0.404314, -0.5409, -0.052763, -0.22369, -0.060381, -0.084883, -0.064005, -0.189949, 0.114503, 0.171952, 0.148837, 0.417637, 0.132273, 0.129347, 0.135378, 0.110421, 0.146466, 0.132387, 0.15846, 0.154264, 0.164277]"
O=C1O[C@H]2C(C)(C)Oc3c(cc(C#N)cc3)[C@@H]2[N@@H+](C)[C@H]1C,"[-0.56973, 0.60019, -0.274226, 0.046489, 0.345299, -0.438354, -0.42249, -0.277225, 0.258254, -0.065437, -0.11937, 0.006148, 0.331105, -0.542173, -0.075411, -0.202151, 0.016414, -0.01002, -0.249422, 0.02023, -0.391498, 0.12986, 0.143581, 0.142752, 0.138376, 0.136814, 0.133957, 0.135637, 0.161417, 0.140331, 0.157256, 0.136294, 0.34752, 0.149225, 0.158024, 0.178458, 0.175695, 0.146346, 0.148255, 0.15358]"
FC(F)(F)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1,"[-0.244841, 0.784937, -0.260464, -0.252471, -0.314628, 0.298486, -0.131607, -0.296774, 0.267114, 0.030352, -0.089207, -0.076808, -0.079026, -0.128963, 0.764592, -0.25964, -0.254751, -0.250361, -0.104324, -0.34413, 0.215307, 0.215307, 0.121428, 0.129387, 0.134216, 0.126869]"
Cn1nc2ccccc2c1C(O)c1ccccc1F,"[-0.256004, 0.228484, -0.513699, 0.166861, -0.173892, -0.0902, -0.125626, -0.113531, -0.060993, 0.0164, 0.198186, -0.586076, -0.101429, -0.099085, -0.119276, -0.063261, -0.231715, 0.253135, -0.162818, 0.135585, 0.135585, 0.135585, 0.123336, 0.108336, 0.10854, 0.104256, 0.059196, 0.437935, 0.111321, 0.113535, 0.113086, 0.148244]"
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC=CC3=C1C2C=CC=C3,"[-0.603005, 0.591328, -0.27219, 0.208595, -0.183673, -0.078976, -0.109343, -0.078976, -0.183673, 0.591328, -0.603005, -0.148388, -0.148388, 0.10684, -0.150823, -0.099999, -0.083799, -0.139656, 0.05857, -0.032356, 0.10684, -0.150823, -0.099999, -0.083799, -0.139656, 0.129207, 0.113654, 0.111505, 0.113654, 0.129207, 0.091761, 0.128383, 0.120162, 0.110353, 0.114242, 0.091761, 0.128383, 0.120162, 0.110353, 0.114242]"
CCn1cc(C#N)c(=O)n(Cc2c(C)[nH+]c3ccccn23)c1=O,"[-0.357677, 0.019255, -0.088032, 0.104078, -0.20897, 0.35023, -0.519269, 0.513037, -0.561286, -0.21486, -0.057832, -0.024187, 0.238774, -0.398509, -0.327776, 0.308113, -0.211806, -0.030177, -0.144921, 0.023774, 0.023316, 0.578724, -0.54561, 0.121191, 0.121191, 0.121191, 0.106014, 0.106014, 0.190864, 0.143457, 0.143457, 0.149337, 0.149337, 0.149337, 0.417198, 0.184059, 0.141021, 0.152892, 0.135049]"
Cc1cccc(C2(CCC(=O)[O-])CCC(=O)N(C)C2)c1,"[-0.372156, 0.166554, -0.179274, -0.091539, -0.158387, 0.061396, 0.077355, -0.149247, -0.282677, 0.755273, -0.869527, -0.828796, -0.162771, -0.256494, 0.536994, -0.731661, -0.101475, -0.214145, -0.080701, -0.22057, 0.117267, 0.117267, 0.117267, 0.109107, 0.103403, 0.108771, 0.079151, 0.079151, 0.108266, 0.108266, 0.091054, 0.091054, 0.121289, 0.121289, 0.114606, 0.114606, 0.114606, 0.090546, 0.090546, 0.104335]"
[O-]C(=O)[C@H]1[NH2+]C[C@H]2[C@]1(CC([O-])=O)O[C@H]1[C@@H]2OCCC1,"[-0.78474, 0.697646, -0.819763, -0.051118, -0.195802, -0.013826, -0.132482, 0.27959, -0.379257, 0.736995, -0.872672, -0.760602, -0.3697, 0.157391, 0.129673, -0.35575, 0.073605, -0.154785, -0.18918, 0.113669, 0.361757, 0.374577, 0.115381, 0.112339, 0.106229, 0.135577, 0.116428, 0.053639, 0.053558, 0.069757, 0.046679, 0.083763, 0.077395, 0.096292, 0.087736]"
COc1cc2[nH]c(=O)oc(=O)c2c(OC)c1OC,"[-0.141965, -0.163614, 0.232169, -0.346769, 0.301687, -0.435645, 0.78197, -0.687864, -0.357752, 0.64468, -0.573424, -0.306876, 0.197793, -0.259764, -0.125273, 0.01606, -0.22509, -0.130769, 0.118842, 0.118842, 0.118842, 0.186173, 0.409066, 0.106803, 0.106803, 0.106803, 0.102757, 0.102757, 0.102757]"
CN(C(=O)Cc1cc2ccccc2[nH]c1=O)C1CCCc2cccnc21,"[-0.223414, -0.136865, 0.5384, -0.652476, -0.272104, -0.037833, -0.096989, -0.009192, -0.119641, -0.123048, -0.068636, -0.206346, 0.213248, -0.366427, 0.531249, -0.712881, 0.052458, -0.176616, -0.118273, -0.164237, 0.039007, -0.08677, -0.142548, 0.098473, -0.444664, 0.158839, 0.114974, 0.114974, 0.114974, 0.130696, 0.130696, 0.131393, 0.120509, 0.109413, 0.114722, 0.141295, 0.371262, 0.069099, 0.090596, 0.090596, 0.077651, 0.077651, 0.093023, 0.093023, 0.121876, 0.12806, 0.090802]"
O=C1NCC(=O)NC[C@@H]1[C@@H](Nc1ccccc1)c1ccccc1,"[-0.668395, 0.56217, -0.385053, -0.110723, 0.573562, -0.743494, -0.398324, 0.032177, -0.188141, 0.10965, -0.437505, 0.233704, -0.227661, -0.083926, -0.16117, -0.083926, -0.227661, 0.041044, -0.147262, -0.095967, -0.1133, -0.095967, -0.147262, 0.363159, 0.127494, 0.127494, 0.371494, 0.080622, 0.080622, 0.126814, 0.072053, 0.304088, 0.124722, 0.105372, 0.100985, 0.105372, 0.124722, 0.117358, 0.104395, 0.104915, 0.104395, 0.117358]"
CCOC(=O)c1ccccc1C[NH+](C)C(F)(F)F,"[-0.363935, 0.119324, -0.281815, 0.589965, -0.571613, -0.113485, -0.084657, -0.097677, -0.053127, -0.166716, 0.098697, -0.102408, -0.134117, -0.263908, 0.860272, -0.206105, -0.213792, -0.213768, 0.121374, 0.118082, 0.118895, 0.072433, 0.07145, 0.125179, 0.122136, 0.122053, 0.148683, 0.145183, 0.148136, 0.362096, 0.181236, 0.16693, 0.174999]"
Fc1c(=O)[nH]c(=O)n(C2OC(CO)C(O)C2O)c1CC,"[-0.114795, -0.027079, 0.526388, -0.643286, -0.45254, 0.656991, -0.614011, -0.216566, 0.221745, -0.357253, 0.091061, 0.06488, -0.625418, 0.140891, -0.63007, 0.135166, -0.6075, 0.159893, -0.146185, -0.312841, 0.406812, 0.100373, 0.063507, 0.059294, 0.07401, 0.44953, 0.066651, 0.434551, 0.087769, 0.438541, 0.112359, 0.128068, 0.110652, 0.099589, 0.118823]"
Cc1ccc(Cl)c2c1NCc1scnc1C2,"[-0.364071, 0.047864, -0.140946, -0.211487, 0.100842, -0.140903, -0.051013, 0.128376, -0.388927, 0.008953, -0.087809, 0.056556, 0.01472, -0.425344, 0.18848, -0.197581, 0.119311, 0.119311, 0.119311, 0.116407, 0.124134, 0.299665, 0.097482, 0.097482, 0.160596, 0.104294, 0.104294]"
O=C1Nc2cc(Br)oc2NC12CCCCC2,"[-0.668129, 0.515165, -0.37099, 0.032818, -0.313149, 0.151878, -0.096183, -0.206961, 0.275205, -0.465012, 0.170624, -0.19335, -0.113591, -0.120574, -0.113591, -0.19335, 0.393049, 0.191224, 0.349112, 0.090942, 0.090942, 0.070902, 0.070902, 0.064216, 0.064216, 0.070902, 0.070902, 0.090942, 0.090942]"
[O-]C(=O)c1c(=O)c2c(n(OCC=C)c1)cc1c(c2)OCO1,"[-0.822719, 0.736652, -0.825678, -0.253172, 0.406654, -0.670381, -0.111085, 0.131551, 0.131048, -0.197095, 0.028213, -0.066846, -0.303952, -0.014315, -0.289781, 0.203898, 0.152488, -0.196834, -0.25691, 0.218434, -0.246083, 0.088322, 0.090804, 0.112478, 0.13969, 0.141472, 0.171258, 0.162828, 0.148206, 0.093563, 0.09729]"
Brc1cc2c([nH]c(O)c2[NH+]=NC(=O)OC)cc1,"[-0.129763, 0.102598, -0.147034, -0.032643, 0.18561, -0.342955, 0.47186, -0.444732, -0.030002, 0.090913, -0.285503, 0.698344, -0.578622, -0.242984, -0.132881, -0.155075, -0.117417, 0.137114, 0.419054, 0.508361, 0.345519, 0.132176, 0.121482, 0.119132, 0.166229, 0.141217]"
N#Cc1cnn(C(=O)c2scnc2C2CC2)c1N,"[-0.58827, 0.375917, -0.234869, 0.047378, -0.342432, -0.051583, 0.534376, -0.500063, -0.235654, 0.120764, 0.041434, -0.399396, 0.252381, -0.074109, -0.21797, -0.21797, 0.394957, -0.605474, 0.164967, 0.178061, 0.109867, 0.116852, 0.116852, 0.116852, 0.116852, 0.390141, 0.390141]"
CCc1csc(Cn2cc(C3CCOC3)nn2)n1,"[-0.315055, -0.134835, 0.244669, -0.283192, 0.065856, 0.179383, -0.124834, 0.184275, -0.169829, 0.133414, -0.02878, -0.185137, 0.087138, -0.373325, 0.053353, -0.341726, -0.217337, -0.465582, 0.10352, 0.10352, 0.10352, 0.091674, 0.091674, 0.188059, 0.152661, 0.152661, 0.194208, 0.089253, 0.095716, 0.095716, 0.054289, 0.054289, 0.060391, 0.060391]"
P([O-])([O-])(=O)C(NC(=O)C([NH3+])C)C1CCCCC1,"[1.232036, -0.83728, -0.860388, -0.862776, -0.138676, -0.339908, 0.467967, -0.610494, 0.133659, -0.429002, -0.384856, 0.024888, -0.157615, -0.112661, -0.111812, -0.120901, -0.154013, 0.040501, 0.292882, 0.075704, 0.262816, 0.313631, 0.283526, 0.075506, 0.207028, 0.106104, 0.067675, 0.037796, 0.049839, 0.03387, 0.05911, 0.04574, 0.037628, 0.050649, 0.053252, 0.067741, 0.100837]"
CC(C)C(CC#N)OC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,"[-0.367225, 0.061518, -0.367225, 0.19094, -0.267428, 0.403382, -0.554637, -0.305559, 0.625075, -0.588072, -0.115014, -0.285423, 0.561967, -0.647186, -0.168919, 0.18656, -0.209568, -0.181326, 0.14634, 0.176211, -0.292139, -0.274627, 0.227618, -0.279567, -0.032013, 0.111196, 0.111196, 0.111196, 0.066627, 0.111196, 0.111196, 0.111196, 0.062166, 0.173585, 0.173585, 0.121441, 0.144059, 0.144059, 0.131314, 0.145952, 0.15775, 0.088645, 0.088645, 0.095657, 0.095657]"
CCOC(=O)C1=NN=C(S(=O)(=O)Nc2cccc(C)c2C)C1,"[-0.364611, 0.125312, -0.260579, 0.571178, -0.543145, 0.179667, -0.24249, -0.19456, 0.075176, 1.191048, -0.613907, -0.613907, -0.556122, 0.154808, -0.19107, -0.077896, -0.159368, 0.114076, -0.370935, 0.029762, -0.361972, -0.298987, 0.121527, 0.121527, 0.121527, 0.07916, 0.07916, 0.391882, 0.130971, 0.110354, 0.116024, 0.121515, 0.121515, 0.121515, 0.118988, 0.118988, 0.118988, 0.207442, 0.207442]"
COC(=O)c1ccc(S(C)(=O)=O)c(N)c1OC,"[-0.12892, -0.250083, 0.631086, -0.596515, -0.132922, -0.148587, -0.074066, -0.252662, 1.207331, -0.554492, -0.679379, -0.679379, 0.247421, -0.625361, 0.130598, -0.255277, -0.125572, 0.117349, 0.117349, 0.117349, 0.133415, 0.132847, 0.208677, 0.208677, 0.208677, 0.363354, 0.363354, 0.105243, 0.105243, 0.105243]"
[NH3+]CCCCn1c(-c2cccs2)csc1=O,"[-0.449037, 0.051166, -0.161046, -0.148974, -0.012764, -0.130198, 0.141783, -0.036783, -0.146225, -0.118184, -0.181953, 0.071511, -0.280028, 0.014088, 0.443243, -0.607682, 0.398773, 0.398773, 0.398773, 0.092961, 0.092961, 0.090865, 0.090865, 0.080838, 0.080838, 0.093503, 0.093503, 0.142827, 0.134223, 0.165268, 0.196115]"
CC(C)Oc1nccc(OC2CC2)c1I,"[-0.401691, 0.303462, -0.401691, -0.296215, 0.421108, -0.461618, 0.13679, -0.290495, 0.292742, -0.290605, 0.169643, -0.268323, -0.268323, -0.216764, -0.041778, 0.121066, 0.121066, 0.121066, 0.039782, 0.121066, 0.121066, 0.121066, 0.101808, 0.15432, 0.081121, 0.127584, 0.127584, 0.127584, 0.127584]"
CN(C(=O)C1CCCOC1)C(c1ccc(Cl)cc1)c1cnccn1,"[-0.237014, -0.144598, 0.517398, -0.647559, -0.136353, -0.133918, -0.161012, 0.075365, -0.354507, 0.060455, 0.01055, 0.036767, -0.115309, -0.15219, 0.149547, -0.153778, -0.15219, -0.115309, 0.169997, 0.025687, -0.330606, 0.059765, 0.067395, -0.351193, 0.122846, 0.122846, 0.122846, 0.096401, 0.0879, 0.0879, 0.083682, 0.083682, 0.059362, 0.059362, 0.062185, 0.062185, 0.096522, 0.122123, 0.13667, 0.13667, 0.122123, 0.115864, 0.114437, 0.116999]"
CCN(c1c(C(=O)[O-])cnn1C)S(=O)(=O)c1ccc(C)cc1,"[-0.358918, 0.052423, -0.33419, 0.199319, -0.238804, 0.715901, -0.783024, -0.848376, 0.003795, -0.416384, 0.171982, -0.253183, 1.144599, -0.631054, -0.614036, -0.131439, -0.066367, -0.150399, 0.202714, -0.386107, -0.151264, -0.064541, 0.094109, 0.1155, 0.11678, 0.070188, 0.098233, 0.134039, 0.13551, 0.12728, 0.128074, 0.130754, 0.133493, 0.12793, 0.133794, 0.127382, 0.133536, 0.130753]"
CCCC(C(=O)OCC1CCC(=O)N1)c1ccccc1,"[-0.326285, -0.066169, -0.14107, -0.167071, 0.627459, -0.607955, -0.273037, -0.0025, 0.145949, -0.161606, -0.270832, 0.617275, -0.741391, -0.436125, 0.091542, -0.148688, -0.092909, -0.109538, -0.092909, -0.148688, 0.099039, 0.099039, 0.099039, 0.065479, 0.065479, 0.079671, 0.079671, 0.10743, 0.089718, 0.089718, 0.058257, 0.095157, 0.095157, 0.128498, 0.128498, 0.381947, 0.109836, 0.107965, 0.107151, 0.107965, 0.109836]"
CC(O)c1nnc2c(O)cc(-c3ccccc3)nn12,"[-0.40184, 0.254697, -0.648404, 0.180483, -0.325381, -0.371345, 0.146796, 0.322581, -0.471539, -0.335583, 0.234109, 0.021301, -0.125775, -0.09365, -0.088313, -0.09365, -0.125775, -0.325367, 0.123774, 0.126379, 0.126379, 0.126379, 0.052117, 0.448454, 0.479146, 0.192388, 0.117365, 0.114077, 0.108758, 0.114077, 0.117365]"
COC(=O)C1=C(C)C(C(=O)C(C)Sc2nnc(C)n2C)=NC1C,"[-0.133985, -0.231124, 0.614544, -0.603407, -0.180025, 0.135915, -0.382538, 0.112446, 0.439243, -0.434089, -0.050616, -0.354801, -0.108658, 0.196908, -0.366766, -0.409345, 0.36201, -0.429803, -0.010661, -0.225851, -0.403401, 0.171082, -0.363967, 0.115008, 0.115008, 0.115008, 0.139158, 0.139158, 0.139158, 0.134559, 0.133812, 0.133812, 0.133812, 0.1571, 0.1571, 0.1571, 0.133519, 0.133519, 0.133519, 0.107928, 0.126204, 0.126204, 0.126204]"
CC(C)(Oc1ccc(Cl)cc1)C(=O)C(C#N)c1ccccn1,"[-0.433148, 0.299283, -0.439816, -0.310933, 0.278432, -0.221786, -0.134122, 0.123015, -0.165787, -0.139137, -0.196407, 0.410069, -0.444936, -0.206758, 0.363534, -0.497279, 0.238267, -0.18187, -0.01623, -0.133975, 0.114112, -0.416088, 0.136837, 0.148722, 0.141794, 0.148852, 0.144882, 0.157569, 0.14711, 0.13361, 0.132443, 0.137825, 0.178064, 0.144345, 0.130609, 0.129502, 0.099394]"
O=C(c1c(OC)cc(OC)cc1O)/C=C/c1c(OO)c(OC)ccc1,"[-0.608848, 0.516252, -0.328002, 0.294938, -0.193317, -0.129802, -0.414552, 0.343856, -0.223018, -0.130852, -0.433194, 0.390799, -0.529483, -0.230763, -0.037884, 0.042361, 0.037811, -0.114701, -0.445315, 0.178108, -0.197109, -0.133575, -0.228898, -0.056635, -0.163127, 0.110114, 0.110114, 0.110114, 0.149407, 0.110377, 0.110377, 0.110377, 0.163968, 0.467798, 0.131542, 0.115842, 0.405758, 0.111566, 0.111566, 0.111566, 0.137736, 0.114351, 0.112379]"
C[C@@H]1CN(C(=[NH2+])NC2CCCCC2)CC(C)(C)O1,"[-0.398593, 0.242108, -0.101514, -0.192368, 0.563977, -0.66277, -0.431822, 0.167934, -0.184777, -0.115772, -0.127595, -0.115772, -0.184777, -0.129334, 0.376626, -0.433036, -0.433036, -0.391489, 0.124921, 0.124921, 0.124921, 0.042356, 0.095042, 0.095042, 0.400193, 0.400193, 0.35787, 0.060462, 0.084942, 0.084942, 0.070769, 0.070769, 0.065262, 0.065262, 0.070769, 0.070769, 0.084942, 0.084942, 0.107608, 0.107608, 0.12625, 0.12625, 0.12625, 0.12625, 0.12625, 0.12625]"
S(=O)(=O)(NC(=O)CNC(=O)C(=O)OC)c1ccccc1,"[1.230139, -0.620636, -0.620636, -0.582981, 0.639738, -0.598244, -0.122675, -0.33199, 0.442123, -0.622959, 0.508882, -0.524977, -0.224505, -0.129354, -0.132513, -0.067259, -0.086294, -0.046215, -0.086294, -0.067259, 0.39243, 0.146688, 0.146688, 0.336493, 0.121735, 0.121735, 0.121735, 0.136978, 0.128302, 0.125842, 0.128302, 0.136978]"
Cc1cc(C([NH3+])c2nc(C(C)C)cs2)c(C)s1,"[-0.357664, 0.097319, -0.245576, -0.059451, 0.129567, -0.461087, 0.128036, -0.457917, 0.217185, 0.074926, -0.356386, -0.357245, -0.276116, 0.085619, 0.056581, -0.375491, -0.010781, 0.125652, 0.134037, 0.1251, 0.143365, 0.146551, 0.414356, 0.39999, 0.379499, 0.062594, 0.107109, 0.108545, 0.109045, 0.108718, 0.107157, 0.109371, 0.185277, 0.135929, 0.125674, 0.140514]"
COc1ccc(-c2nc3ccccc3c(C(N)=O)c2C)cc1,"[-0.129257, -0.249328, 0.266914, -0.225594, -0.098493, -0.014625, 0.204778, -0.480354, 0.216864, -0.168942, -0.077459, -0.09035, -0.136101, 0.001742, -0.093604, 0.634125, -0.680097, -0.707331, 0.066469, -0.36799, -0.098493, -0.225594, 0.106689, 0.106689, 0.106689, 0.131346, 0.117638, 0.118238, 0.115136, 0.116465, 0.110684, 0.399146, 0.399146, 0.125291, 0.125291, 0.125291, 0.117638, 0.131346]"
CNC(=O)c1cccc(O)c1I,"[-0.150933, -0.347168, 0.549493, -0.690161, -0.054893, -0.145812, -0.056912, -0.23065, 0.316612, -0.546965, -0.09821, -0.071642, 0.105373, 0.105373, 0.105373, 0.345558, 0.120015, 0.119444, 0.155087, 0.471021]"
CN(C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F,"[-0.216, -0.154679, -0.226504, 0.640492, -0.656581, -0.481762, -0.001253, -0.408514, 0.722269, -0.2456, -0.220243, -0.246219, 0.720041, -0.232353, -0.233399, -0.218974, 0.108716, 0.114331, 0.102105, 0.126967, 0.12274, 0.106595, 0.326566, 0.152686, 0.152957, 0.145618]"
Clc1ccc(N=[NH+]C(C(=O)c2ccncc2)=CNN)cc1,"[-0.128509, 0.162603, -0.146448, -0.122887, 0.135409, -0.138098, 0.05749, -0.066571, 0.398461, -0.541168, 0.025462, -0.157403, 0.119942, -0.419687, 0.117163, -0.167171, 0.018607, 0.023861, -0.529788, -0.137484, -0.145504, 0.147173, 0.144271, 0.315503, 0.147938, 0.097695, 0.102789, 0.144643, 0.162945, 0.347654, 0.363562, 0.362494, 0.153707, 0.151345]"
O=C1NC(O)c2cc(Br)cc(Br)c2O1,"[-0.710862, 0.765515, -0.515293, 0.39503, -0.641153, -0.082255, -0.152953, 0.115029, -0.118556, -0.166806, 0.029378, -0.074836, 0.197642, -0.296213, 0.414528, 0.080282, 0.448688, 0.151788, 0.161047]"
Cc1occc1CNC(=O)c1sccc1S(=O)(=O)C(F)F,"[-0.400548, 0.234978, -0.191635, 0.006301, -0.253146, -0.085365, 0.034398, -0.392196, 0.548678, -0.629048, -0.125443, 0.201084, -0.155228, -0.118318, -0.111906, 1.025072, -0.605149, -0.605149, 0.26345, -0.172279, -0.172279, 0.137112, 0.137112, 0.137112, 0.127171, 0.155311, 0.088618, 0.088618, 0.312932, 0.205995, 0.150007, 0.163738]"
COC(=O)C1=NN2C(=[NH+]C(c3ccccc3)=CC2c2ccccc2)N1,"[-0.135093, -0.222499, 0.551787, -0.521183, 0.181182, -0.269353, 0.042921, 0.472957, -0.382426, 0.182972, 0.023256, -0.132822, -0.08998, -0.09014, -0.08998, -0.132822, -0.283119, 0.104284, 0.031728, -0.136461, -0.088216, -0.096262, -0.088216, -0.136461, -0.321878, 0.124166, 0.124166, 0.124166, 0.411076, 0.121411, 0.111144, 0.108503, 0.111144, 0.121411, 0.164498, 0.115961, 0.113709, 0.111417, 0.112065, 0.111417, 0.113709, 0.425858]"
N#Cc1c(Cl)nsc1NC1CCC[NH+](Cc2ccccc2)C1,"[-0.534413, 0.353911, -0.235713, 0.298423, -0.05601, -0.47607, 0.187361, 0.197099, -0.302474, 0.156331, -0.196825, -0.14484, -0.036229, 0.002962, -0.10133, 0.064694, -0.147711, -0.091398, -0.096984, -0.093538, -0.147899, -0.119526, 0.360613, 0.111573, 0.083432, 0.097655, 0.095415, 0.109642, 0.119959, 0.100838, 0.326381, 0.135282, 0.141464, 0.126263, 0.109785, 0.109286, 0.110068, 0.124203, 0.111432, 0.146891]"
Nc1ccc2nc(C(F)(F)F)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1,"[-0.678496, 0.318776, -0.181331, -0.136064, 0.201789, -0.434956, 0.156349, 0.708361, -0.233158, -0.231913, -0.235179, -0.166957, 0.161045, -0.168134, -0.067472, -0.122165, -0.022987, 0.712351, -0.812615, -0.820641, -0.199819, 0.530368, -0.61992, -0.106131, -0.227273, 0.363924, 0.367672, 0.141983, 0.13023, 0.142097, 0.119674, 0.125609, 0.152189, 0.132796]"
Cc1nn(C(=O)CCNC(=O)c2ccccc2)nc1C,"[-0.385861, 0.212825, -0.373015, 0.147175, 0.568712, -0.53804, -0.316967, 0.061395, -0.388462, 0.558731, -0.691702, -0.050217, -0.120752, -0.092889, -0.09417, -0.092889, -0.120752, -0.373015, 0.212825, -0.385861, 0.144433, 0.144433, 0.144433, 0.152237, 0.152237, 0.08243, 0.08243, 0.350697, 0.119857, 0.112964, 0.11066, 0.112964, 0.119857, 0.144433, 0.144433, 0.144433]"
CC(=O)Nc1oc2c(C)c(C)c(OC(C)=O)c(C)c2c1C#N,"[-0.502766, 0.704481, -0.635126, -0.434129, 0.401976, -0.181751, 0.118908, 0.030884, -0.350326, 0.014178, -0.351605, 0.108868, -0.295645, 0.726742, -0.514807, -0.610702, 0.038358, -0.353991, -0.060959, -0.213234, 0.369416, -0.551084, 0.167978, 0.167978, 0.167978, 0.388544, 0.126899, 0.126899, 0.126899, 0.123612, 0.123612, 0.123612, 0.172688, 0.172688, 0.172688, 0.126747, 0.126747, 0.126747]"
s1nc(C(SCC[NH+](CC)CC)=N[O-])cn1,"[0.301547, -0.460789, 0.197659, 0.008743, -0.172357, -0.17246, -0.030425, -0.020117, 0.002737, -0.36381, 0.01303, -0.363721, -0.132657, -0.60453, 0.072886, -0.397301, 0.121665, 0.10013, 0.117515, 0.125999, 0.327769, 0.114158, 0.116505, 0.133108, 0.12764, 0.116799, 0.109725, 0.104225, 0.122498, 0.136348, 0.119997, 0.127486]"
CCCn1c(C)c(S(N)(=O)=O)c2ccccc12,"[-0.325138, -0.10056, -0.032945, -0.059575, 0.265374, -0.411611, -0.372517, 1.324772, -0.8296, -0.701612, -0.701612, 0.019262, -0.148625, -0.112934, -0.100534, -0.182158, 0.11077, 0.10483, 0.10483, 0.10483, 0.077034, 0.077034, 0.096912, 0.096912, 0.146683, 0.146683, 0.146683, 0.401013, 0.401013, 0.108831, 0.107989, 0.11025, 0.127718]"
Cc1nc(-c2ccccc2)nc(SCC(=O)N(C)C)c1Cl,"[-0.41128, 0.334303, -0.476758, 0.386266, -0.012089, -0.10997, -0.094788, -0.085885, -0.09798, -0.106335, -0.405272, 0.18348, -0.029299, -0.274237, 0.522954, -0.706815, -0.034536, -0.224767, -0.230099, -0.053242, -0.055802, 0.143958, 0.139305, 0.145829, 0.100716, 0.11329, 0.111384, 0.113136, 0.100179, 0.14709, 0.167692, 0.11779, 0.11475, 0.113414, 0.117994, 0.129298, 0.106328]"
COc1sc(S(C)(=O)=O)cc1S(C)(=O)=O,"[-0.149279, -0.120895, 0.221964, 0.132512, -0.239106, 1.22194, -0.555698, -0.675415, -0.675415, -0.03919, -0.271884, 1.248566, -0.556424, -0.690276, -0.690276, 0.132025, 0.132025, 0.132025, 0.213599, 0.213599, 0.213599, 0.163541, 0.212821, 0.212821, 0.212821]"
C#CCNC(=O)C1(Cc2cc(C3CCOC3)no2)CCC[NH2+]C1,"[-0.399938, -0.015557, 0.064456, -0.379047, 0.517532, -0.630715, 0.023246, -0.270759, 0.272587, -0.351255, 0.214589, -0.039351, -0.177202, 0.080918, -0.365824, 0.048839, -0.347377, -0.083878, -0.181038, -0.148595, -0.00091, -0.194651, -0.059088, 0.281408, 0.113308, 0.113308, 0.345973, 0.145737, 0.145737, 0.193169, 0.10059, 0.091865, 0.091865, 0.056396, 0.056396, 0.068232, 0.068232, 0.10017, 0.10017, 0.092768, 0.092768, 0.100933, 0.100933, 0.364532, 0.364532, 0.116998, 0.116998]"
Clc1ccc(CON=C2c3nonc3CCC2)cc1,"[-0.150053, 0.15717, -0.159358, -0.114719, 0.050431, -0.00596, -0.132307, -0.243844, 0.189981, 0.066824, -0.247843, 0.071859, -0.27852, 0.194142, -0.181808, -0.110199, -0.195458, -0.114719, -0.159358, 0.136108, 0.127158, 0.086648, 0.086648, 0.122206, 0.122206, 0.0937, 0.0937, 0.116049, 0.116049, 0.127158, 0.136108]"
Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1,"[-0.415008, 0.275481, -0.212843, 0.367444, -0.551642, 0.204356, -0.449686, 0.272359, -0.475994, 0.220731, 0.011658, -0.128568, -0.084676, -0.093813, -0.084676, -0.128568, -0.008127, -0.057967, 0.150078, -0.160284, -0.073314, -0.090209, -0.073314, -0.160284, 0.158062, 0.158062, 0.158062, 0.095174, 0.117217, 0.109341, 0.107551, 0.109341, 0.117217, 0.138871, 0.113093, 0.112907, 0.113093, 0.138871]"
Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2,"[-0.383137, 0.239204, -0.237777, 0.130663, 0.281053, -0.619592, -0.248154, 0.090772, -0.126946, -0.137181, 0.151446, -0.140134, -0.173433, -0.0139, 0.198068, -0.039897, -0.098673, -0.231344, 0.317765, -0.704293, -0.231344, -0.098673, -0.342377, 0.126925, 0.126925, 0.126925, 0.163585, 0.130459, 0.130459, 0.128727, 0.140114, 0.137656, 0.109268, 0.129429, 0.364358, 0.364358, 0.129429, 0.109268]"
Cc1ccc(S(=O)(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,"[-0.387013, 0.198037, -0.152953, -0.070889, -0.121201, 1.070688, -0.63881, -0.63881, 0.088955, -0.354096, 0.374469, -0.41508, -0.236024, 0.239968, -0.407372, -0.225581, 1.219039, -0.559514, -0.665659, -0.665659, -0.070889, -0.152953, 0.128227, 0.128227, 0.128227, 0.128947, 0.127631, 0.142251, 0.142251, 0.142251, 0.160609, 0.14611, 0.14611, 0.14611, 0.21594, 0.21594, 0.21594, 0.127631, 0.128947]"
Cc1cc(-c2cn(C)nc2C2CCCN2C(=O)CC(C)(C)C)on1,"[-0.391551, 0.313269, -0.363254, 0.250614, -0.160836, -0.095386, 0.234999, -0.267252, -0.386444, 0.124138, 0.08498, -0.160758, -0.128821, -0.010183, -0.216196, 0.555055, -0.622482, -0.322548, 0.290457, -0.391636, -0.386888, -0.382958, -0.062788, -0.415259, 0.142036, 0.142036, 0.142036, 0.184579, 0.166343, 0.134834, 0.134834, 0.134834, 0.06379, 0.091213, 0.091213, 0.083447, 0.083447, 0.065491, 0.065491, 0.118065, 0.118065, 0.105553, 0.105553, 0.105553, 0.105553, 0.105553, 0.105553, 0.105553, 0.105553, 0.105553]"
Cc1ccccc1C1C=C(c2cccnc2)[NH+]=C2NC=NN12,"[-0.381003, 0.124218, -0.158941, -0.088072, -0.104697, -0.126939, -0.032926, 0.11239, -0.283917, 0.187342, -0.012296, -0.067468, -0.131932, 0.109071, -0.413538, 0.071982, -0.380095, 0.455822, -0.308848, 0.175827, -0.31885, 0.017421, 0.124428, 0.124428, 0.124428, 0.112087, 0.1088, 0.109019, 0.105458, 0.105256, 0.165553, 0.133934, 0.131541, 0.094974, 0.109885, 0.395344, 0.420013, 0.190304]"
O=C([O-])Cc1c(I)ccc(F)c1F,"[-0.810384, 0.742823, -0.851467, -0.314549, 0.016721, 0.001848, -0.077026, -0.113892, -0.199346, 0.183773, -0.138602, 0.123204, -0.122348, 0.130529, 0.130529, 0.130988, 0.167198]"
O=S(=O)(c1cnc(Cl)s1)N1CCn2ccnc2C1,"[-0.593022, 1.150914, -0.593022, -0.258342, 0.115512, -0.372754, 0.216465, 0.001743, 0.188744, -0.311866, -0.04349, -0.04685, 0.009799, -0.140574, -0.03579, -0.5776, 0.287065, -0.089557, 0.168756, 0.097688, 0.097688, 0.11039, 0.11039, 0.15407, 0.126445, 0.113598, 0.113598]"
CCc1c(C)n(CC#N)c2nc3ccccc3n2c1=O,"[-0.325805, -0.081583, -0.201706, 0.256726, -0.425546, -0.100981, -0.093742, 0.343947, -0.48659, 0.409322, -0.585361, 0.173884, -0.173451, -0.096865, -0.111191, -0.164792, 0.110644, -0.192895, 0.526013, -0.590434, 0.105448, 0.105448, 0.105448, 0.082562, 0.082562, 0.160342, 0.160342, 0.160342, 0.185836, 0.185836, 0.129209, 0.111446, 0.113187, 0.122397]"
COc1cccc(-c2nc3cccc(Cl)n3c2N)c1,"[-0.127749, -0.251036, 0.26785, -0.248095, -0.058081, -0.17898, 0.088065, 0.039273, -0.591237, 0.306695, -0.203363, -0.058187, -0.232939, 0.221384, -0.071532, -0.116176, 0.263533, -0.702834, -0.264528, 0.113579, 0.101614, 0.101864, 0.127547, 0.108767, 0.108235, 0.147358, 0.125611, 0.156265, 0.33635, 0.363178, 0.127569]"
CCCCNC(=O)c1c(O)[nH]c(=O)n(-c2c(C)cc(C)cc2C)c1=O,"[-0.32701, -0.071888, -0.15152, 0.034355, -0.409505, 0.611415, -0.696411, -0.462852, 0.558705, -0.473425, -0.481241, 0.6909, -0.6424, -0.284021, 0.030929, 0.10311, -0.366636, -0.234118, 0.181895, -0.374852, -0.234118, 0.10311, -0.366636, 0.560029, -0.612373, 0.097497, 0.097497, 0.097497, 0.065479, 0.065479, 0.080777, 0.080777, 0.066323, 0.066323, 0.318924, 0.493875, 0.427904, 0.125375, 0.125375, 0.125375, 0.120945, 0.120689, 0.120689, 0.120689, 0.120945, 0.125375, 0.125375, 0.125375]"
S(=O)(=O)(c1c([N+]([O-])=O)c2c(nccc2)c(N)c1)c1c(C)cccc1,"[1.093725, -0.628257, -0.628257, -0.104293, -0.040838, 0.59721, -0.418606, -0.430162, 0.012492, 0.109942, -0.375635, 0.121987, -0.124034, -0.077199, 0.293761, -0.575084, -0.238577, -0.183398, 0.182877, -0.393643, -0.152855, -0.047746, -0.102512, -0.067242, 0.097935, 0.14151, 0.13606, 0.372067, 0.372067, 0.158619, 0.130846, 0.130846, 0.130846, 0.129234, 0.121351, 0.126403, 0.128561]"
[S+](O)(c1nc2c(n1C(OC(=O)C)C)cccc2)Cc1ncccc1,"[0.655867, -0.495785, 0.120773, -0.424302, 0.169959, 0.118569, -0.126771, 0.330769, -0.330155, 0.720001, -0.58385, -0.509544, -0.421583, -0.171141, -0.069266, -0.09589, -0.145391, -0.324752, 0.266298, -0.426917, 0.109665, -0.133229, -0.027768, -0.170865, 0.503916, 0.087475, 0.185515, 0.170239, 0.163755, 0.146791, 0.144791, 0.149755, 0.13286, 0.12359, 0.121263, 0.136496, 0.201117, 0.196003, 0.097405, 0.134763, 0.129586, 0.13999]"
CCC1=NC2(CCC3C[NH2+]CC23)C(=O)N1CC1CC1,"[-0.312513, -0.167201, 0.390359, -0.575182, 0.135033, -0.176539, -0.155084, -0.007472, -0.028355, -0.184387, -0.013811, -0.065675, 0.476983, -0.575535, -0.187374, -0.028277, -0.028128, -0.236819, -0.243228, 0.110557, 0.110557, 0.110557, 0.111899, 0.111899, 0.101326, 0.101326, 0.08463, 0.08463, 0.070074, 0.106603, 0.106603, 0.370553, 0.370553, 0.103838, 0.103838, 0.087919, 0.093013, 0.093013, 0.088193, 0.115406, 0.115406, 0.115406, 0.115406]"
[O-]C(=O)c1cc2c(cc1)O[C@]1(C(C)(C)[C@H](O)CC[C@@H]1C)C2,"[-0.83726, 0.687496, -0.839131, -0.113654, -0.129007, 0.002865, 0.235622, -0.226752, -0.083195, -0.307106, 0.226181, 0.096117, -0.379648, -0.366048, 0.219536, -0.641126, -0.205711, -0.143915, 0.000903, -0.353868, -0.243159, 0.116963, 0.134867, 0.106668, 0.106372, 0.110216, 0.111024, 0.102804, 0.109915, 0.113543, 0.029283, 0.434158, 0.078499, 0.089685, 0.078883, 0.068491, 0.063733, 0.10526, 0.109918, 0.108073, 0.112682, 0.109823]"
Brc1cnc2cccc(-c3ncco3)n12,"[-0.036463, 0.048314, -0.021278, -0.529849, 0.311742, -0.175704, -0.05548, -0.158371, 0.085788, 0.31535, -0.47455, -0.039512, 0.016866, -0.176271, -0.030213, 0.155549, 0.157494, 0.1283, 0.162073, 0.155266, 0.160948]"
COc1ccc(Cl)c2c(=O)c(C)c(C(=O)[O-])n(C(C)C)c12,"[-0.143872, -0.171479, 0.17669, -0.202918, -0.152742, 0.129708, -0.145042, -0.15964, 0.401117, -0.636699, -0.079875, -0.331701, 0.018814, 0.683225, -0.765046, -0.780444, -0.068358, 0.223474, -0.400965, -0.400965, 0.078324, 0.110761, 0.110761, 0.110761, 0.145253, 0.138202, 0.116232, 0.116232, 0.116232, 0.056763, 0.117866, 0.117866, 0.117866, 0.117866, 0.117866, 0.117866]"
O=C1NN=C(c2ccc(-n3cncc3)cc2)C(CC)C1,"[-0.694766, 0.602871, -0.249738, -0.308941, 0.175077, 0.012839, -0.10942, -0.165597, 0.161905, 0.010411, 0.109462, -0.525688, -0.030241, -0.125215, -0.166014, -0.113262, -0.018922, -0.102467, -0.32601, -0.292483, 0.364746, 0.121193, 0.137339, 0.142241, 0.128492, 0.161538, 0.137313, 0.12964, 0.094127, 0.071312, 0.078767, 0.107405, 0.102364, 0.105412, 0.140508, 0.133803]"
Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(C)C)c(C)c1C,"[-0.381552, 0.227172, -0.454739, 0.012095, 0.359446, -0.535232, 0.283007, -0.159561, 0.491393, -0.594027, -0.17251, -0.203707, 0.591547, -0.651514, -0.116469, -0.203972, -0.012946, -0.065379, 0.105388, -0.363625, -0.363625, 0.159391, -0.387198, -0.068373, -0.326917, 0.133861, 0.133861, 0.133861, 0.124929, 0.124929, 0.124929, 0.128604, 0.128604, 0.128604, 0.096249, 0.096249, 0.051652, 0.109089, 0.109089, 0.109089, 0.109089, 0.109089, 0.109089, 0.138094, 0.138094, 0.138094, 0.118919, 0.118919, 0.118919]"
CC(C)(C)N1CCC(=O)Nc2cc(C(=O)[O-])ccc21,"[-0.411009, 0.3503, -0.409186, -0.417871, -0.248051, -0.002232, -0.29436, 0.615317, -0.743254, -0.397854, 0.15198, -0.216673, -0.063265, 0.714853, -0.828654, -0.828364, -0.134526, -0.163776, 0.099003, 0.116189, 0.11491, 0.120989, 0.111391, 0.117939, 0.121262, 0.122521, 0.119096, 0.113918, 0.088322, 0.068347, 0.131609, 0.127461, 0.371309, 0.14072, 0.117593, 0.124045]"
CN(C(=O)OCc1ccccc1)C(C)(C)C(=O)[O-],"[-0.219845, -0.229318, 0.686924, -0.665192, -0.308767, 0.031126, 0.06438, -0.146218, -0.096774, -0.105279, -0.096774, -0.146218, 0.196684, -0.399218, -0.399218, 0.65762, -0.795305, -0.80563, 0.114304, 0.114304, 0.114304, 0.083668, 0.083668, 0.115331, 0.107905, 0.107889, 0.107905, 0.115331, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735, 0.118735]"
CN1CCC(N(C)C(=O)C(OC2CCCC2)c2ccccc2)C1=O,"[-0.216318, -0.07372, -0.030734, -0.194496, 0.017251, -0.145566, -0.22868, 0.486714, -0.641616, 0.025732, -0.34906, 0.217749, -0.191616, -0.114616, -0.114616, -0.191616, 0.035911, -0.134146, -0.088111, -0.103017, -0.088111, -0.134146, 0.463568, -0.680798, 0.118141, 0.118141, 0.118141, 0.082978, 0.082978, 0.107976, 0.107976, 0.106358, 0.121144, 0.121144, 0.121144, 0.092581, 0.028943, 0.082625, 0.082625, 0.06646, 0.06646, 0.06646, 0.06646, 0.082625, 0.082625, 0.114027, 0.107457, 0.107107, 0.107457, 0.114027]"
Cc1cccc2nc(Cc3ccc(F)cc3)c(C#N)n12,"[-0.415996, 0.26598, -0.22072, -0.033419, -0.209668, 0.326303, -0.554786, 0.232576, -0.225222, 0.086011, -0.10967, -0.231224, 0.292964, -0.173171, -0.231884, -0.117475, -0.064409, 0.30669, -0.528289, -0.040432, 0.151935, 0.147669, 0.148514, 0.143013, 0.131499, 0.157539, 0.122939, 0.121339, 0.111716, 0.147864, 0.148152, 0.113662]"
Cc1nc2c(C)ccc(Cl)c2c(N(C)C)c1C[NH3+],"[-0.418394, 0.303241, -0.449888, 0.174979, 0.088881, -0.367037, -0.130921, -0.164379, 0.10952, -0.105694, -0.11413, 0.146404, -0.106523, -0.230897, -0.230897, -0.132119, 0.023448, -0.430987, 0.136954, 0.136954, 0.136954, 0.118224, 0.118224, 0.118224, 0.124194, 0.135919, 0.10381, 0.10381, 0.10381, 0.10381, 0.10381, 0.10381, 0.116492, 0.116492, 0.384633, 0.384633, 0.384633]"
Cn1cc(C(=O)c2ccccc2)c(=O)c2ccccc12,"[-0.251315, 0.061188, 0.068108, -0.26012, 0.440099, -0.60943, -0.038838, -0.09793, -0.103889, -0.072215, -0.103889, -0.09793, 0.440099, -0.60943, -0.106609, -0.07952, -0.103989, -0.052489, -0.185751, 0.148916, 0.138246, 0.138246, 0.138246, 0.142328, 0.113609, 0.115129, 0.112016, 0.115129, 0.113609, 0.112602, 0.119157, 0.121699, 0.134916]"
Clc1ccc(Cn2c(CCCO)cnc2)cc1,"[-0.152774, 0.147613, -0.15278, -0.122697, 0.067473, -0.0765, -0.012818, 0.102594, -0.179923, -0.147692, 0.129761, -0.662614, -0.118565, -0.5491, 0.096771, -0.122697, -0.15278, 0.134462, 0.120306, 0.11084, 0.11084, 0.097153, 0.097153, 0.08232, 0.08232, 0.04973, 0.04973, 0.449312, 0.133788, 0.134005, 0.120306, 0.134462]"
O=C(N)[C@H]1C(=O)C=C2[C@@](C)([C@@H]3[C@@H]([C@H]4[C@@](C)([C@@H](O)CC4)CC3)CC2)C1,"[-0.71681, 0.659065, -0.704924, -0.234501, 0.518247, -0.580328, -0.353128, 0.178901, 0.106787, -0.375438, -0.046894, -0.013991, -0.044274, 0.098523, -0.365518, 0.22302, -0.652576, -0.207338, -0.153555, -0.179618, -0.145609, -0.152236, -0.184187, -0.186672, 0.397566, 0.369933, 0.151857, 0.137681, 0.123414, 0.117846, 0.119274, 0.0584, 0.053682, 0.0529, 0.105706, 0.10303, 0.109141, 0.020154, 0.43976, 0.079598, 0.083573, 0.069982, 0.072956, 0.070261, 0.074593, 0.080362, 0.071085, 0.084968, 0.072412, 0.109025, 0.105668, 0.091636, 0.086594]"
OC(C[NH+]1CCCC1)(c1ccc2c(c1)OCO2)C1CC1,"[-0.598901, 0.285935, -0.138824, 0.019179, -0.032642, -0.138531, -0.138531, -0.032642, 0.013227, -0.148441, -0.19803, 0.154503, 0.163761, -0.243727, -0.281794, 0.223721, -0.283978, -0.114424, -0.22555, -0.22555, 0.445282, 0.121008, 0.121008, 0.317491, 0.111055, 0.111055, 0.087489, 0.087489, 0.087489, 0.087489, 0.111055, 0.111055, 0.116677, 0.142158, 0.145638, 0.089373, 0.089373, 0.1096, 0.112363, 0.112363, 0.112363, 0.112363]"
CCOc1cc(OCC)c(C(N)=O)c(OCC)c1,"[-0.367372, 0.122639, -0.268205, 0.321614, -0.393186, 0.292772, -0.290933, 0.126036, -0.369908, -0.320102, 0.672569, -0.683575, -0.716658, 0.292772, -0.290933, 0.126036, -0.369908, -0.393186, 0.116559, 0.116559, 0.116559, 0.068125, 0.068125, 0.147642, 0.064472, 0.064472, 0.116559, 0.116559, 0.116559, 0.385539, 0.385539, 0.064472, 0.064472, 0.116559, 0.116559, 0.116559, 0.147642]"
COC(=O)C1[NH2+]CC(C)(C)c2c(F)cc(F)cc21,"[-0.133972, -0.219336, 0.581218, -0.545161, -0.044177, -0.178107, -0.073235, 0.197883, -0.393, -0.393, -0.144091, 0.296248, -0.136313, -0.370598, 0.340733, -0.155825, -0.306074, 0.073522, 0.122005, 0.122005, 0.122005, 0.181664, 0.356206, 0.356206, 0.130937, 0.130937, 0.121277, 0.121277, 0.121277, 0.121277, 0.121277, 0.121277, 0.196432, 0.157231]"
O=C(N)c1c2nc(C3(C)C[NH+](C(C)C)C3)[nH]c2ccc1,"[-0.740268, 0.631198, -0.656563, -0.131051, 0.124677, -0.497678, 0.323455, 0.093815, -0.384027, -0.074988, -0.047301, 0.21334, -0.393616, -0.398951, -0.091347, -0.330447, 0.146441, -0.162226, -0.104506, -0.105516, 0.388412, 0.324378, 0.126899, 0.131622, 0.129932, 0.115305, 0.142748, 0.34401, 0.078501, 0.133782, 0.127977, 0.123281, 0.12425, 0.130223, 0.135111, 0.142228, 0.143316, 0.379446, 0.140107, 0.115258, 0.108772]"
COc1ccc2c(c1)CC[NH+]1C2CCN2C(=O)CCC12,"[-0.130347, -0.249322, 0.270843, -0.245345, -0.098771, -0.045598, 0.090546, -0.281465, -0.189576, -0.055427, -0.068184, 0.090809, -0.218037, -0.000532, -0.203394, 0.569586, -0.662368, -0.268287, -0.185663, 0.180598, 0.106865, 0.106865, 0.106865, 0.130367, 0.119952, 0.1345, 0.11478, 0.11478, 0.129938, 0.129938, 0.327334, 0.112734, 0.119715, 0.119715, 0.090154, 0.090154, 0.139137, 0.139137, 0.12462, 0.12462, 0.117765]"
Cc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1,"[-0.391135, 0.310273, -0.36034, 0.238137, -0.392796, 0.051254, 0.330967, -0.473661, 0.306954, -0.447713, 0.250138, -0.046447, -0.21385, -0.098273, 0.05831, -0.075191, 0.012836, -0.128168, -0.099229, -0.073581, -0.15967, 0.099125, -0.099101, -0.475224, 0.136794, 0.136794, 0.136794, 0.175291, 0.136226, 0.136226, 0.136226, 0.119878, 0.131554, 0.131554, 0.127513, 0.116202, 0.119831, 0.135504]"
O=C(NC[C@H]1[NH2+][C@H](CO)[C@H]1c1ccc(C2=CCCC2)cc1)COC,"[-0.688232, 0.552096, -0.392894, -0.034445, 0.133116, -0.273605, 0.100941, 0.071927, -0.613012, -0.12484, 0.074078, -0.14261, -0.139306, 0.057562, 0.034308, -0.173354, -0.113358, -0.108639, -0.158694, -0.132784, -0.16033, -0.092707, -0.26706, -0.136145, 0.350501, 0.114682, 0.094376, 0.104619, 0.372152, 0.367684, 0.100843, 0.084016, 0.077616, 0.437781, 0.107462, 0.111122, 0.107009, 0.109575, 0.070871, 0.070898, 0.068123, 0.067222, 0.076673, 0.078313, 0.1072, 0.129263, 0.121654, 0.105546, 0.109677, 0.088488, 0.094621]"
S(=O)(=O)(N[NH+]=C(C1C(=O)NC(=O)NC1=O)C)c1ccccc1,"[1.151281, -0.549143, -0.544708, -0.390152, -0.055172, 0.357506, -0.372844, 0.636119, -0.559819, -0.495333, 0.753476, -0.631164, -0.495335, 0.632429, -0.558849, -0.475858, -0.132472, -0.068677, -0.085392, -0.042143, -0.086329, -0.06462, 0.356346, 0.384011, 0.248526, 0.414981, 0.414177, 0.204702, 0.185865, 0.195654, 0.139131, 0.13228, 0.127176, 0.131358, 0.142993]"
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]"
O=C(OC(C)(C)C)N[C@H](C=O)CC1CCCCC1,"[-0.709777, 0.751692, -0.351781, 0.455835, -0.43717, -0.424758, -0.435758, -0.50244, 0.081923, 0.357927, -0.481057, -0.208551, 0.027416, -0.161028, -0.120444, -0.123575, -0.123279, -0.154849, 0.122509, 0.126336, 0.132617, 0.124541, 0.126192, 0.123913, 0.12202, 0.13081, 0.125022, 0.356316, 0.08405, 0.06986, 0.094314, 0.096675, 0.047069, 0.078292, 0.067431, 0.06625, 0.064061, 0.062968, 0.066001, 0.066445, 0.063191, 0.072234, 0.070557]"
CCOC(=O)C(C#N)c1nnc(-c2ccccc2)c(-c2ccccc2)n1,"[-0.36201, 0.119734, -0.270745, 0.632052, -0.552197, -0.25223, 0.35811, -0.484662, 0.372763, -0.276895, -0.185655, 0.128553, 0.022579, -0.125281, -0.088423, -0.088017, -0.088423, -0.125281, 0.222237, 0.011489, -0.116439, -0.089799, -0.088017, -0.089799, -0.116439, -0.381154, 0.120555, 0.120555, 0.120555, 0.080426, 0.080426, 0.242605, 0.117383, 0.11419, 0.111927, 0.11419, 0.117383, 0.116724, 0.11419, 0.111927, 0.11419, 0.116724]"
Cn1c(=O)c2c(C(=O)[O-])c3c(nc2n(C)c1=O)CCCCC3,"[-0.205465, -0.174254, 0.524679, -0.57666, -0.222602, -0.019723, 0.703174, -0.79985, -0.802881, -0.027008, 0.269277, -0.458775, 0.338404, -0.153077, -0.198447, 0.606474, -0.64911, -0.193821, -0.111891, -0.131837, -0.121175, -0.149024, 0.125095, 0.125095, 0.125095, 0.121797, 0.121797, 0.121797, 0.100186, 0.100186, 0.074803, 0.074803, 0.068047, 0.068047, 0.074783, 0.074783, 0.088637, 0.088637]"
O=C(OCC)c1n(Cc2cc(OC)c(OC)c(OC)c2)cc(C)c1C,"[-0.653621, 0.56818, -0.264807, 0.120473, -0.361687, -0.153636, 0.038338, -0.055905, 0.113924, -0.295621, 0.184792, -0.222471, -0.120573, 0.012866, -0.239774, -0.13767, 0.18579, -0.204787, -0.132203, -0.314369, -0.119181, 0.006267, -0.343946, 0.052045, -0.351665, 0.06628, 0.065383, 0.117464, 0.116475, 0.116437, 0.093638, 0.094121, 0.137958, 0.10124, 0.101435, 0.096259, 0.094874, 0.10938, 0.094733, 0.10669, 0.107103, 0.114866, 0.136743, 0.12656, 0.110932, 0.120813, 0.111418, 0.115849, 0.116832, 0.115759]"
S=c1n(C[C@H]([NH3+])C([O-])=O)c2c(c(=O)[nH]1)CCC2,"[-0.607172, 0.396333, -0.068758, -0.086774, 0.043093, -0.432548, 0.67225, -0.770205, -0.779402, 0.218649, -0.16617, 0.56829, -0.637406, -0.382497, -0.134552, -0.102926, -0.205549, 0.12322, 0.12107, 0.122901, 0.386283, 0.405581, 0.327076, 0.388997, 0.094063, 0.09023, 0.085007, 0.087765, 0.120817, 0.122334]"
CC(=O)N1CC(C[NH3+])CC1c1ccc(F)cc1O,"[-0.476513, 0.603442, -0.722004, -0.189393, -0.054145, -0.007908, 0.011338, -0.445682, -0.1979, 0.11879, -0.113325, -0.084659, -0.278184, 0.321376, -0.169684, -0.388058, 0.320675, -0.523605, 0.153543, 0.153543, 0.153543, 0.083174, 0.083174, 0.083463, 0.103995, 0.103995, 0.399349, 0.399349, 0.399349, 0.099243, 0.099243, 0.060429, 0.113961, 0.143898, 0.180601, 0.461585]"
N#CC1(C#N)COC2=C(CCCC2)C1(C#N)C(N)=O,"[-0.382242, 0.273591, 0.042206, 0.273591, -0.382242, -0.008093, -0.23108, 0.224463, -0.133376, -0.142329, -0.1177, -0.115058, -0.199676, -0.056478, 0.277869, -0.420523, 0.58998, -0.669118, -0.608967, 0.143039, 0.143039, 0.086663, 0.086663, 0.078132, 0.078132, 0.077916, 0.077916, 0.108382, 0.108382, 0.39846, 0.39846]"
O=C1CC(C(F)(F)F)=NN1c1nc2ccccc2[nH]1,"[-0.54872, 0.591419, -0.360269, 0.044549, 0.740104, -0.239659, -0.239659, -0.239659, -0.185713, -0.069908, 0.446824, -0.606648, 0.156235, -0.170196, -0.11783, -0.108847, -0.189645, 0.154128, -0.36449, 0.223388, 0.223388, 0.125252, 0.106971, 0.109265, 0.134974, 0.384746]"
C=CC[C@@]1(O)C[C@H](C(C)(C)C)CCC12OCCO2,"[-0.34386, -0.00991, -0.234685, 0.240568, -0.594502, -0.251998, -0.018688, 0.235558, -0.383441, -0.383441, -0.383441, -0.140551, -0.247243, 0.373823, -0.368226, 0.046782, 0.046782, -0.368226, 0.138855, 0.138855, 0.091497, 0.100464, 0.100464, 0.396434, 0.08544, 0.08544, 0.055052, 0.105811, 0.105811, 0.105811, 0.105811, 0.105811, 0.105811, 0.105811, 0.105811, 0.105811, 0.079522, 0.079522, 0.1013, 0.1013, 0.069561, 0.069561, 0.069561, 0.069561]"
Cn1cccc1C[NH2+]C1C2COC(O2)C([NH+]2CCCC2)C1O,"[-0.242986, 0.068522, -0.113088, -0.237265, -0.257058, 0.055681, -0.070617, -0.2069, -0.005167, 0.121895, 0.002865, -0.361988, 0.302862, -0.355627, -0.066137, -0.016057, -0.030853, -0.141289, -0.132959, -0.043656, 0.167954, -0.591448, 0.135668, 0.121451, 0.123963, 0.128091, 0.13302, 0.14401, 0.128724, 0.148741, 0.345359, 0.352118, 0.126727, 0.110684, 0.10409, 0.089423, 0.095818, 0.134424, 0.340247, 0.108459, 0.120354, 0.084022, 0.089886, 0.093311, 0.083872, 0.125682, 0.119713, 0.120201, 0.445258]"
NC(=O)C1=C(N)NC(Cc2c[nH]c3ccccc23)C1=O,"[-0.692565, 0.650507, -0.750631, -0.466012, 0.501331, -0.619843, -0.443361, 0.068008, -0.172828, -0.055289, -0.056422, -0.286786, 0.162998, -0.204069, -0.128657, -0.14937, -0.14456, -0.057261, 0.414803, -0.587002, 0.35672, 0.35672, 0.377422, 0.377422, 0.375366, 0.076206, 0.099145, 0.099145, 0.104895, 0.359097, 0.123664, 0.103542, 0.100301, 0.107362]"
s1cc(C#C/C=C2/C3C(C(=O)OC)C4[NH+](C(C3)CC4)C2)cc1,"[0.111713, -0.235699, 0.123561, -0.143977, -0.086557, -0.155394, 0.08052, -0.037482, -0.200672, 0.621644, -0.607703, -0.220187, -0.135658, 0.124232, -0.026311, 0.133275, -0.215682, -0.185355, -0.191863, -0.080004, -0.156344, -0.188986, 0.177443, 0.138694, 0.09552, 0.144771, 0.114795, 0.125382, 0.11312, 0.112462, 0.353747, 0.103437, 0.102561, 0.105289, 0.096684, 0.101377, 0.106497, 0.100377, 0.136023, 0.136859, 0.138542, 0.169351]"
CC(C)c1nn(C(C)(C)C)c2c1C(CC#N)CCC2,"[-0.350416, 0.079039, -0.350416, 0.096661, -0.394614, 0.052112, 0.340376, -0.410514, -0.410514, -0.410514, 0.096337, -0.175869, 0.0517, -0.229234, 0.404322, -0.577492, -0.167233, -0.107212, -0.178633, 0.104201, 0.104201, 0.104201, 0.063086, 0.104201, 0.104201, 0.104201, 0.121204, 0.121204, 0.121204, 0.121204, 0.121204, 0.121204, 0.121204, 0.121204, 0.121204, 0.061538, 0.147987, 0.147987, 0.081263, 0.081263, 0.079094, 0.079094, 0.092381, 0.092381]"
O=C1N(c2nc3c(n2C)cccc3)C(=O)[C@@H]2[C@@H]1CC(C)=CC2,"[-0.522751, 0.56173, -0.313124, 0.391522, -0.59327, 0.165084, 0.083049, -0.039202, -0.217895, -0.178518, -0.094928, -0.117725, -0.15744, 0.571095, -0.537455, -0.137236, -0.130932, -0.17709, 0.132832, -0.379393, -0.201619, -0.117498, 0.130607, 0.130607, 0.130607, 0.130114, 0.112348, 0.112507, 0.127039, 0.14464, 0.144455, 0.101018, 0.101018, 0.117378, 0.117378, 0.117378, 0.107392, 0.093137, 0.093137]"
CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.176376, -0.326888, 0.521519, -0.675678, 0.066794, -0.075558, -0.16843, 0.291608, -0.202028, 1.10296, -0.59071, -0.59071, -0.145713, -0.051932, -0.147373, 0.186554, -0.118996, -0.147373, -0.051932, 0.105174, 0.105174, 0.105174, 0.373211, 0.145973, 0.159794, 0.159794, 0.145973]"
CC(C)(C)OC(=O)Nc1ccoc1S(N)(=O)=O,"[-0.437869, 0.460819, -0.437869, -0.437869, -0.337306, 0.766718, -0.669511, -0.439156, 0.239753, -0.2927, 0.096935, -0.118277, -0.180596, 1.255483, -0.842068, -0.64905, -0.64905, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.34588, 0.167949, 0.159477, 0.417675, 0.417675]"
S(=O)(=O)(C1(C(=O)NC2Cn3c(ncc3)CC2)CCCC1)C,"[1.194879, -0.676329, -0.698334, -0.11451, 0.53882, -0.616262, -0.415541, 0.159165, -0.089636, 0.007274, 0.303454, -0.604814, -0.040582, -0.140515, -0.207335, -0.182293, -0.173272, -0.118598, -0.115236, -0.152818, -0.551018, 0.319512, 0.072424, 0.108319, 0.109537, 0.124529, 0.150137, 0.118001, 0.111544, 0.101762, 0.100152, 0.099614, 0.103852, 0.082268, 0.088384, 0.076362, 0.086468, 0.100889, 0.106038, 0.199685, 0.213713, 0.220311]"
O=C1N=C2N(OC(C)=C2)C(=N\[H])/C1=C/c1c2c([nH]c1C)ccc(C)c2,"[-0.625266, 0.568264, -0.648832, 0.408614, -0.063024, -0.131057, 0.384035, -0.434075, -0.392261, 0.416297, -0.750006, 0.360446, -0.233234, 0.035519, -0.131282, -0.030316, 0.15314, -0.312798, 0.288552, -0.392942, -0.187965, -0.170936, 0.141696, -0.371148, -0.203673, 0.166557, 0.166557, 0.166557, 0.222512, 0.099937, 0.38052, 0.139221, 0.139221, 0.139221, 0.130618, 0.109777, 0.115562, 0.115562, 0.115562, 0.11487]"
COc1ccc(S(=O)(=O)CCc2nnc(NC(C)=O)s2)cc1,"[-0.140568, -0.219379, 0.297154, -0.21744, -0.047079, -0.167389, 1.13927, -0.674447, -0.674447, -0.307769, -0.15035, 0.198957, -0.264268, -0.381268, 0.325405, -0.409828, 0.698458, -0.51114, -0.647663, 0.013372, -0.047079, -0.21744, 0.113059, 0.113059, 0.113059, 0.148612, 0.13289, 0.162042, 0.162042, 0.128962, 0.128962, 0.393376, 0.175791, 0.175791, 0.175791, 0.13289, 0.148612]"
FC(F)(F)C(F)(F)c1ccc(Br)nn1,"[-0.213838, 0.638788, -0.213838, -0.213838, 0.324528, -0.176926, -0.176926, 0.061655, -0.059432, -0.093899, 0.231946, -0.070497, -0.231338, -0.174344, 0.184007, 0.183948]"
Oc1cc([C@@]23C[C@@H]([N@H+](C)CC2)[C@@H]2[C@@H](C3)CCCC2)ccc1,"[-0.576847, 0.344696, -0.29531, 0.085258, 0.114846, -0.247864, 0.105858, 0.006404, -0.241393, -0.030303, -0.198718, -0.043671, -0.008355, -0.221029, -0.149048, -0.125861, -0.118841, -0.175151, -0.202025, -0.063489, -0.273197, 0.463058, 0.130928, 0.108507, 0.099596, 0.094056, 0.346025, 0.149791, 0.139642, 0.134932, 0.112901, 0.109229, 0.09204, 0.106524, 0.076897, 0.056555, 0.083682, 0.084484, 0.073355, 0.074868, 0.06606, 0.070629, 0.067319, 0.067166, 0.076455, 0.076459, 0.110026, 0.104553, 0.138303]"
Cc1coc2c1c(C)cc1oc(=O)c3c(c21)CCC3,"[-0.34862, 0.057903, -0.063798, -0.161159, 0.192584, -0.143858, 0.19505, -0.368866, -0.309777, 0.274519, -0.271136, 0.585121, -0.657152, -0.147653, 0.156985, -0.175863, -0.17033, -0.107121, -0.128538, 0.12227, 0.12227, 0.12227, 0.152066, 0.127118, 0.127118, 0.127118, 0.149756, 0.105646, 0.105646, 0.078385, 0.078385, 0.086829, 0.086829]"
CC1C[NH+](C(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)CCO1,"[-0.398679, 0.232549, -0.122947, -0.021348, 0.031865, -0.393439, 0.49652, -0.560102, -0.228295, 0.080814, -0.152321, -0.11257, -0.085549, -0.191308, 0.158492, -0.396183, 0.529278, -0.631437, 0.216272, -0.414544, -0.414544, -0.092518, 0.039246, -0.356412, 0.126693, 0.126693, 0.126693, 0.056844, 0.137221, 0.137221, 0.32714, 0.128693, 0.146309, 0.146309, 0.146309, 0.131595, 0.115559, 0.114147, 0.143287, 0.394986, 0.140035, 0.140035, 0.140035, 0.140035, 0.140035, 0.140035, 0.130255, 0.130255, 0.09037, 0.09037]"
O=C(N/N=C/C(=O)c1ccccc1)c1c(C)cc(C)cc1,"[-0.643893, 0.562791, -0.257344, -0.162956, -0.046409, 0.447971, -0.535379, -0.055716, -0.089023, -0.099284, -0.059575, -0.099284, -0.089023, -0.142757, 0.15889, -0.37624, -0.230076, 0.17896, -0.380363, -0.169414, -0.10226, 0.345188, 0.160172, 0.118455, 0.119312, 0.117447, 0.119312, 0.118455, 0.123578, 0.123578, 0.123578, 0.118266, 0.122084, 0.122084, 0.122084, 0.117403, 0.119385]"
O=C([O-])C1Nc2cc(Cl)cc(Cl)c2C2C=CCC12,"[-0.787579, 0.683348, -0.827804, 0.004857, -0.413552, 0.240018, -0.295947, 0.186841, -0.14571, -0.297799, 0.138799, -0.114107, -0.102573, -0.003426, -0.174745, -0.118375, -0.149891, -0.019046, 0.063535, 0.311054, 0.150278, 0.1479, 0.069764, 0.102708, 0.114381, 0.08609, 0.08609, 0.064892]"
Cc1ccc(C)c2c1CC[NH2+]C2C1=CC(O)C(O)C(O)C1,"[-0.373906, 0.103778, -0.15833, -0.164496, 0.11349, -0.379376, -0.077549, 0.014871, -0.191526, -0.000898, -0.221712, 0.078432, 0.063786, -0.237307, 0.208508, -0.641769, 0.104241, -0.636205, 0.222621, -0.639451, -0.22904, 0.120465, 0.120465, 0.120465, 0.110925, 0.111313, 0.122768, 0.122768, 0.122768, 0.103015, 0.103015, 0.107422, 0.107422, 0.371184, 0.371184, 0.116731, 0.123906, 0.056621, 0.443539, 0.063636, 0.45238, 0.045272, 0.419025, 0.102774, 0.102774]"
COc1c(NCCO)c2cc(Cl)ccc2oc1=O,"[-0.130744, -0.193931, -0.054535, 0.169292, -0.38249, -0.01048, 0.106315, -0.641987, -0.068642, -0.166911, 0.1417, -0.137894, -0.122993, -0.17183, 0.242519, -0.256036, 0.535644, -0.618105, 0.102935, 0.102935, 0.102935, 0.305148, 0.07684, 0.07684, 0.058068, 0.058068, 0.443013, 0.138002, 0.142515, 0.153812]"
CCN(CC)C(=O)N1CCc2c(F)c(F)c(F)c(F)c21,"[-0.360245, 0.030279, -0.18024, 0.030279, -0.360245, 0.581414, -0.673913, -0.241067, 0.00601, -0.140334, -0.073816, 0.141391, -0.118236, 0.054665, -0.107411, 0.082263, -0.101567, 0.095647, -0.105979, 0.058681, 0.113454, 0.113454, 0.113454, 0.079219, 0.079219, 0.079219, 0.079219, 0.113454, 0.113454, 0.113454, 0.084355, 0.084355, 0.108053, 0.108053]"
CCOC(=O)C(C)(COc1cccc(F)c1F)[NH2+]C,"[-0.36161, 0.11615, -0.245218, 0.555338, -0.565044, 0.133313, -0.422493, -0.033894, -0.240682, 0.154896, -0.202736, -0.061967, -0.224465, 0.193706, -0.136015, 0.068202, -0.10778, -0.188871, -0.207539, 0.123384, 0.123384, 0.123384, 0.080471, 0.080471, 0.144886, 0.144886, 0.144886, 0.117552, 0.117552, 0.116976, 0.124381, 0.158587, 0.368614, 0.368614, 0.146228, 0.146228, 0.146228]"
FCC([NH2+]CC(O)COc1c2c([nH]c3c2cccc3)ccc1)C,"[-0.18763, 0.038091, 0.149526, -0.22654, -0.069995, 0.196021, -0.612461, -0.010368, -0.290291, 0.231548, -0.168125, 0.203655, -0.345917, 0.188698, -0.026857, -0.130852, -0.138228, -0.086223, -0.202093, -0.225506, -0.06561, -0.263492, -0.398065, 0.087069, 0.089763, 0.055895, 0.344649, 0.373142, 0.129449, 0.091431, 0.055215, 0.447268, 0.099148, 0.082783, 0.366307, 0.113739, 0.105109, 0.102263, 0.130675, 0.128882, 0.109069, 0.134222, 0.13482, 0.124319, 0.135498]"
COC(=O)c1cc2c(=O)c3ccccc3[nH]c2oc1=O,"[-0.124829, -0.247561, 0.636574, -0.616295, -0.294888, 0.070514, -0.239673, 0.437569, -0.604835, -0.13011, -0.07301, -0.111426, -0.046373, -0.193882, 0.226478, -0.333398, 0.462934, -0.262608, 0.625519, -0.581779, 0.113919, 0.113919, 0.113919, 0.144965, 0.116396, 0.12211, 0.122506, 0.156318, 0.397027]"
Cc1ccc(C)c(CSc2ccnc3c2c(=O)n(C)c(=O)n3C)c1,"[-0.370393, 0.151651, -0.164231, -0.164764, 0.099417, -0.370018, 0.053089, -0.164473, -0.114006, 0.135253, -0.205161, 0.155598, -0.422432, 0.340644, -0.220905, 0.509738, -0.541363, -0.172114, -0.206675, 0.599989, -0.641294, -0.134681, -0.207369, -0.214914, 0.117205, 0.117205, 0.117205, 0.111287, 0.109319, 0.117036, 0.117036, 0.117036, 0.115928, 0.115928, 0.140898, 0.114854, 0.126968, 0.126968, 0.126968, 0.1233, 0.1233, 0.1233, 0.107674]"
COc1cc2nc(Cl)c(CC#N)cc2c(OC)c1OC,"[-0.128106, -0.180529, 0.209802, -0.357669, 0.26096, -0.462472, 0.267181, -0.118496, 0.006999, -0.220415, 0.386647, -0.561088, -0.094039, -0.083558, 0.140583, -0.178875, -0.130474, 0.012481, -0.225314, -0.14125, 0.111924, 0.111924, 0.111924, 0.14351, 0.18089, 0.18089, 0.138843, 0.104456, 0.104456, 0.104456, 0.101453, 0.101453, 0.101453]"
Ic1ccccc1NCc1cncnc1,"[-0.087701, -0.127087, -0.093021, -0.127848, -0.093021, -0.127087, 0.202874, -0.410659, -0.012158, 0.013012, 0.112486, -0.429212, 0.269258, -0.429212, 0.112486, 0.114683, 0.112671, 0.114683, 0.127291, 0.25569, 0.086367, 0.086367, 0.114998, 0.099146, 0.114998]"
CCOC(=O)c1c(O)n(CC#N)c2nc(C)ncc2c1=O,"[-0.363965, 0.125495, -0.29246, 0.668538, -0.607755, -0.404295, 0.469177, -0.491925, -0.153263, -0.089964, 0.342717, -0.479173, 0.361788, -0.470801, 0.52637, -0.450647, -0.478603, 0.190482, -0.199753, 0.465238, -0.611967, 0.120048, 0.120048, 0.120048, 0.075313, 0.075313, 0.482142, 0.188349, 0.188349, 0.153119, 0.153119, 0.153119, 0.115796]"
Nc1cc(=O)[nH]c(=O)n1-c1ccc(F)c(Cl)c1,"[-0.634606, 0.490521, -0.554401, 0.618907, -0.732465, -0.4974, 0.697966, -0.684457, -0.275129, 0.171459, -0.130902, -0.187332, 0.243527, -0.142007, 0.044202, -0.089672, -0.198659, 0.390667, 0.390667, 0.185159, 0.407348, 0.149761, 0.164164, 0.172683]"
O(c1nc(C)nc(NCc2cnccc2)c1C#N)C,"[-0.20589, 0.463967, -0.579846, 0.542218, -0.446747, -0.538895, 0.429129, -0.339924, -0.006208, 0.038199, 0.053604, -0.423498, 0.100265, -0.135405, -0.08289, -0.302899, 0.368646, -0.547182, -0.130775, 0.150087, 0.150087, 0.150087, 0.32693, 0.083625, 0.083625, 0.098819, 0.094247, 0.129622, 0.136385, 0.11354, 0.11354, 0.11354]"
Clc1c(=O)n2c3n(nnc3c1)C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O,"[-0.089019, -0.011987, 0.475918, -0.612923, -0.171652, 0.171598, 0.088839, -0.159515, -0.283694, 0.065917, -0.111853, -0.12266, 0.12815, -0.336824, 0.225671, 0.108679, -0.574286, 0.138975, -0.612575, 0.189959, 0.132573, 0.121423, 0.096583, 0.095778, 0.091485, 0.45183, 0.081434, 0.422177]"
Cc1cccc(C(=O)N(C)CC(N)=O)c1I,"[-0.374148, 0.14509, -0.139843, -0.078358, -0.107125, -0.069409, 0.492803, -0.66447, -0.096281, -0.212669, -0.193056, 0.645912, -0.692858, -0.688287, -0.033453, -0.067127, 0.124622, 0.124622, 0.124622, 0.117372, 0.11936, 0.119309, 0.118477, 0.118477, 0.118477, 0.135103, 0.135103, 0.388867, 0.388867]"
[O-][N+](=O)c1c(N(Cc2ccccc2)C)ccc(-c2cnc(N)nc2)c1,"[-0.396831, 0.610097, -0.38901, -0.009868, 0.124399, -0.177788, -0.070449, 0.084514, -0.149898, -0.098106, -0.113085, -0.098106, -0.149898, -0.219071, -0.145895, -0.118914, 0.085455, -0.095224, 0.133337, -0.543111, 0.614041, -0.690262, -0.543111, 0.133337, -0.183636, 0.078751, 0.078751, 0.106169, 0.105916, 0.105567, 0.105916, 0.106169, 0.099679, 0.099679, 0.099679, 0.135707, 0.125108, 0.109537, 0.393093, 0.393093, 0.109537, 0.154728]"
COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,"[-0.11765, -0.241349, 0.145073, -0.247218, -0.000797, 0.162598, -0.163946, -0.206428, 0.507703, -0.680089, -0.166491, -0.067683, -0.146372, -0.048731, -0.211683, 0.187856, -0.17859, -0.217874, -0.126317, -0.2239, 0.216358, -0.523166, 0.095841, 0.095841, 0.095841, 0.131215, 0.077243, 0.115835, 0.115835, 0.115835, 0.108011, 0.111012, 0.112705, 0.124451, 0.11327, 0.11327, 0.11327, 0.09918, 0.14142, 0.468616]"
S=c1n2nc(SCc3ccccc3)nc2[nH]c(C)c1,"[-0.650419, 0.292092, 0.074718, -0.428036, 0.318593, -0.029448, -0.17971, 0.102809, -0.146414, -0.093618, -0.100835, -0.093618, -0.146414, -0.542501, 0.458325, -0.313877, 0.379175, -0.428329, -0.325932, 0.120706, 0.120706, 0.115044, 0.108039, 0.109546, 0.108039, 0.115044, 0.406968, 0.159085, 0.159085, 0.159085, 0.172089]"
Brc1nc(NC)cc(S(=O)(=O)c2ccc(N)cc2)c1,"[-0.133005, 0.287261, -0.469272, 0.419793, -0.37485, -0.167771, -0.236, -0.01093, 1.090364, -0.666414, -0.650731, -0.189195, -0.051304, -0.231211, 0.345961, -0.655067, -0.223553, -0.058245, -0.251113, 0.356771, 0.112875, 0.085569, 0.095219, 0.157737, 0.119717, 0.140928, 0.369717, 0.368653, 0.143281, 0.121515, 0.1533]"
CC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)N(C)C,"[-0.361997, -0.008102, -0.346447, 1.140893, -0.660651, -0.660651, -0.124885, -0.052042, -0.130266, 0.137556, -0.117825, -0.130266, -0.052042, 0.497838, -0.664361, -0.073456, -0.22474, -0.22474, 0.122965, 0.122965, 0.122965, 0.090219, 0.164259, 0.164259, 0.137376, 0.149726, 0.149726, 0.137376, 0.115725, 0.115725, 0.115725, 0.115725, 0.115725, 0.115725]"
COc1nsc2sc3c(=O)ccn(C)c3c12,"[-0.130718, -0.181439, 0.420402, -0.531867, 0.225098, -0.063016, 0.145737, -0.1997, 0.441508, -0.713673, -0.302511, 0.044701, 0.068204, -0.239607, 0.160397, -0.168135, 0.114525, 0.114525, 0.114525, 0.152528, 0.141798, 0.128906, 0.128906, 0.128906]"
CSc1c(C#N)ccc(OCC[NH+](C)C)c1F,"[-0.351462, -0.043295, -0.066609, -0.008767, 0.322868, -0.536045, -0.079111, -0.206091, 0.179413, -0.208974, 0.020848, -0.075572, 0.079692, -0.246552, -0.246552, 0.153416, -0.119945, 0.146919, 0.146919, 0.146919, 0.148629, 0.162687, 0.105212, 0.105212, 0.128593, 0.128593, 0.33934, 0.145619, 0.145619, 0.145619, 0.145619, 0.145619, 0.145619]"
O1[C@@]2(OCCc3c2cccc3)[C@H](O)[C@@H](O)C[C@H]1CCO,"[-0.3894, 0.371761, -0.39881, 0.102444, -0.213143, 0.102325, -0.084991, -0.115524, -0.113176, -0.091225, -0.158878, 0.069789, -0.605924, 0.204625, -0.633934, -0.288011, 0.223215, -0.240829, 0.140074, -0.650138, 0.062079, 0.062079, 0.103335, 0.103335, 0.106384, 0.1094, 0.106183, 0.114611, 0.069313, 0.43462, 0.06387, 0.437122, 0.109887, 0.109887, 0.037824, 0.098498, 0.098498, 0.054002, 0.054002, 0.434824]"
CCC1(CC)CC2(CC(CC)(CC)NC(=O)N2)NC(=O)N1,"[-0.321945, -0.157494, 0.279272, -0.157494, -0.321945, -0.322273, 0.450296, -0.322273, 0.279272, -0.157494, -0.321945, -0.157494, -0.321945, -0.516336, 0.724627, -0.804451, -0.53616, -0.53616, 0.724627, -0.804451, -0.516336, 0.106108, 0.106108, 0.106108, 0.083521, 0.083521, 0.083521, 0.083521, 0.106108, 0.106108, 0.106108, 0.112718, 0.112718, 0.112718, 0.112718, 0.083521, 0.083521, 0.106108, 0.106108, 0.106108, 0.083521, 0.083521, 0.106108, 0.106108, 0.106108, 0.34355, 0.369329, 0.369329, 0.34355]"
COc1nc(N)nc2[nH]c(C(=O)OC(C)C)cc12,"[-0.127112, -0.211903, 0.459222, -0.614816, 0.632785, -0.694002, -0.6665, 0.395525, -0.306901, -0.008227, 0.570931, -0.625009, -0.310642, 0.305407, -0.404809, -0.404809, -0.17011, -0.220641, 0.10889, 0.10889, 0.10889, 0.384835, 0.384835, 0.371626, 0.04333, 0.122798, 0.122798, 0.122798, 0.122798, 0.122798, 0.122798, 0.153529]"
S(=O)(=O)(N1CC[NH+](C)CC1)C1C(c2ccccc2)C1,"[1.182501, -0.64362, -0.630536, -0.318556, -0.039184, -0.065865, 0.042575, -0.246332, -0.071611, -0.039568, -0.246664, -0.027696, 0.088067, -0.151257, -0.095396, -0.108577, -0.096821, -0.149106, -0.224036, 0.114142, 0.094604, 0.135674, 0.120805, 0.338439, 0.142041, 0.147815, 0.14357, 0.137266, 0.129859, 0.093499, 0.119006, 0.176605, 0.113785, 0.113929, 0.107255, 0.106944, 0.108136, 0.113704, 0.143366, 0.141238]"
[O-]C(=O)c1ccc(NC2=C(C([O-])=O)C(=O)CO2)cc1,"[-0.830298, 0.690019, -0.831943, -0.086218, -0.076485, -0.196666, 0.246199, -0.350943, 0.463155, -0.453168, 0.734329, -0.796559, -0.832757, 0.463231, -0.651712, -0.079416, -0.215417, -0.201657, -0.070975, 0.108923, 0.140064, 0.327886, 0.133769, 0.134127, 0.125262, 0.10725]"
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)NC(=O)Nc1ccc(CNC(=O)C2(C#N)CCCC2)cc1,"[-0.393509, 0.275472, -0.393509, -0.496255, 0.697955, -0.715083, -0.480565, 0.248623, -0.2039, -0.131403, 0.04655, -0.019241, -0.380456, 0.544622, -0.698092, 0.011741, 0.34091, -0.528948, -0.165945, -0.119549, -0.119549, -0.165945, -0.131403, -0.2039, 0.113255, 0.113255, 0.113255, 0.041557, 0.113255, 0.113255, 0.113255, 0.348369, 0.361568, 0.130145, 0.115875, 0.083719, 0.083719, 0.35235, 0.103314, 0.103314, 0.081316, 0.081316, 0.081316, 0.081316, 0.103314, 0.103314, 0.115875, 0.130145]"
COC(=O)C1(C)C(=O)CC2CCC1[NH+]2Cc1cccc(OC)c1,"[-0.135058, -0.218481, 0.598018, -0.576743, -0.112004, -0.381994, 0.505585, -0.50635, -0.342333, 0.134809, -0.183123, -0.190242, 0.082006, -0.06835, -0.082349, 0.096314, -0.199764, -0.04709, -0.241135, 0.27483, -0.246183, -0.129012, -0.270089, 0.119483, 0.119483, 0.119483, 0.146036, 0.146036, 0.146036, 0.173322, 0.173322, 0.105401, 0.114553, 0.114553, 0.115099, 0.115099, 0.1307, 0.286201, 0.141232, 0.141232, 0.12793, 0.110052, 0.128965, 0.106835, 0.106835, 0.106835, 0.144016]"
N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1C1(C#N)CC1,"[-0.521574, 0.340116, -0.203567, 0.472543, -0.61136, -0.49128, 0.359148, -0.172884, -0.024155, -0.149756, -0.122527, -0.149756, -0.024155, -0.192029, 0.332446, -0.532905, 0.099249, 0.055813, 0.314477, -0.505826, -0.21865, -0.21865, 0.386651, 0.386651, 0.080053, 0.080053, 0.081284, 0.081284, 0.071309, 0.071309, 0.081284, 0.081284, 0.080053, 0.080053, 0.151003, 0.151003, 0.151003, 0.151003]"
CC(=O)C(C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,"[-0.490197, 0.594022, -0.520948, -0.25665, 0.361984, -0.493357, 0.419196, -0.460348, 0.181079, 0.02708, -0.003211, 0.045403, -0.205857, 0.58146, -0.647811, -0.407534, -0.148887, -0.125487, -0.117013, -0.152538, 0.16915, 0.16915, 0.16915, 0.235508, 0.403806, 0.086553, 0.086553, 0.076231, 0.076231, 0.077571, 0.077571, 0.096071, 0.096071]"
Cc1cc(N)cc(=O)n1-c1cccc(Br)c1,"[-0.412113, 0.299982, -0.380645, 0.396812, -0.64371, -0.481709, 0.526213, -0.729875, -0.184828, 0.202472, -0.163455, -0.062195, -0.152043, 0.127002, -0.142804, -0.222568, 0.141318, 0.141318, 0.141318, 0.149629, 0.374567, 0.374567, 0.158575, 0.135811, 0.120134, 0.133338, 0.152886]"
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]"
[NH3+]CC([NH2+]Cc1ccccc1)c1ccccc1Cl,"[-0.421028, -0.026244, 0.06773, -0.223596, -0.074035, 0.07131, -0.148761, -0.093807, -0.09681, -0.093807, -0.148761, -0.042586, -0.118489, -0.094528, -0.062742, -0.154776, 0.106416, -0.095852, 0.396987, 0.396987, 0.396987, 0.127697, 0.127697, 0.138799, 0.335133, 0.335133, 0.144097, 0.144097, 0.126438, 0.109187, 0.10979, 0.109187, 0.126438, 0.143305, 0.118233, 0.12395, 0.140216]"
CC1C(O)C=C2CCCCC2C1CCC(O)CC(O)CC(=O)[O-],"[-0.354406, -0.025144, 0.247141, -0.673929, -0.292953, 0.100509, -0.168573, -0.125852, -0.116351, -0.152152, -0.031266, -0.025448, -0.149954, -0.195562, 0.270511, -0.652041, -0.286248, 0.284091, -0.613323, -0.370048, 0.747233, -0.785541, -0.839599, 0.105131, 0.105131, 0.105131, 0.053811, 0.047876, 0.414755, 0.108061, 0.080446, 0.080446, 0.069593, 0.069593, 0.065721, 0.065721, 0.07137, 0.07137, 0.066307, 0.051907, 0.070245, 0.070245, 0.08471, 0.08471, 0.023364, 0.365467, 0.107037, 0.107037, 0.032146, 0.376072, 0.127751, 0.127751]"
O=C1Nc2ccccc2C1(O)c1ccc2ccccc2c1,"[-0.631288, 0.518352, -0.406118, 0.200979, -0.201367, -0.0735, -0.133661, -0.088645, -0.10415, 0.179381, -0.579721, 0.023188, -0.13897, -0.127796, 0.060244, -0.148212, -0.099319, -0.101585, -0.145499, 0.066771, -0.176859, 0.39907, 0.136316, 0.107692, 0.109446, 0.118942, 0.447243, 0.112365, 0.113649, 0.113773, 0.108874, 0.110146, 0.11543, 0.114828]"
S=c1n(-c2ccc(OC)cc2)c(C2=NNC(=O)CC2)n[nH]1,"[-0.729977, 0.367709, -0.118585, 0.122319, -0.134657, -0.209227, 0.273648, -0.235323, -0.131064, -0.209227, -0.134657, 0.227959, 0.131791, -0.227018, -0.244803, 0.602621, -0.657462, -0.254887, -0.171733, -0.322701, -0.138983, 0.141096, 0.141258, 0.108768, 0.108768, 0.108768, 0.141258, 0.141096, 0.370432, 0.144009, 0.144009, 0.123839, 0.123839, 0.397114]"
O=C1N(c2ncccc2)CCc2c(CC)nn(C3CCCC3)c21,"[-0.628889, 0.506856, -0.229524, 0.346235, -0.453633, 0.109629, -0.150872, -0.015359, -0.218287, -0.008512, -0.159693, -0.053318, 0.140248, -0.117166, -0.315991, -0.404293, 0.154002, 0.104334, -0.172166, -0.109229, -0.10734, -0.175167, -0.088683, 0.100453, 0.130695, 0.12626, 0.155227, 0.089624, 0.089624, 0.105868, 0.105868, 0.088838, 0.088838, 0.104085, 0.104085, 0.104085, 0.071349, 0.078702, 0.078702, 0.066778, 0.066778, 0.066778, 0.066778, 0.078702, 0.078702]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)C[NH2+]CC(C)C,"[1.353277, -0.858706, -0.960621, -0.90851, -0.50555, 1.364813, -0.956574, -0.913511, -0.987988, 0.065212, -0.205227, -0.034688, 0.09396, -0.332702, -0.326762, 0.066819, 0.021109, 0.064065, 0.283144, 0.24626, 0.029859, 0.083202, 0.064009, 0.046332, 0.092207, 0.021705, 0.062297, 0.004748, 0.027825]"
C[N@@H+]1CCN(c2ccccc2C(N)=[NH2+])[C@H](c2ccccc2)C1,"[-0.244366, 0.0859, -0.067077, -0.059581, -0.192803, 0.174469, -0.200478, -0.058221, -0.138876, -0.094165, -0.158915, 0.564095, -0.621655, -0.619031, 0.057767, 0.026796, -0.142674, -0.089436, -0.100712, -0.089436, -0.142674, -0.103236, 0.135666, 0.135666, 0.135666, 0.34056, 0.123133, 0.123133, 0.092845, 0.092845, 0.115556, 0.114255, 0.113714, 0.117589, 0.410824, 0.410824, 0.408564, 0.408564, 0.104831, 0.118146, 0.108143, 0.104994, 0.108143, 0.118146, 0.136251, 0.136251]"
Clc1ccc(-n2[nH]c3c(c2=O)SC(C)C3)cc1,"[-0.156895, 0.138664, -0.149952, -0.155489, 0.16078, -0.071245, -0.250443, 0.241534, -0.260485, 0.456434, -0.648999, -0.137515, 0.125319, -0.375015, -0.215477, -0.16407, -0.145017, 0.141194, 0.129662, 0.365673, 0.07531, 0.125805, 0.114777, 0.123538, 0.133921, 0.126483, 0.133787, 0.13772]"
CC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,"[-0.499238, 0.674752, -0.626815, -0.473892, 0.118766, 0.687355, -0.229688, -0.229688, -0.229688, -0.514494, 0.690605, -0.598255, -0.274925, 0.159162, -0.187782, -0.117424, -0.129172, -0.117424, -0.187782, 0.479354, -0.50041, 0.165535, 0.165535, 0.165535, 0.376693, 0.383292, 0.070421, 0.086896, 0.086896, 0.072752, 0.072752, 0.070539, 0.070539, 0.072752, 0.072752, 0.086896, 0.086896]"
O=C1N(CC(=O)Nc2cc(C)ccc2)C(O)=N/C1=C/c1oc(C)cc1,"[-0.544012, 0.475194, -0.241891, -0.154642, 0.569005, -0.595525, -0.421606, 0.25116, -0.277293, 0.176777, -0.376061, -0.194533, -0.077837, -0.223018, 0.597049, -0.494587, -0.679554, 0.091087, -0.175074, 0.202088, -0.225548, 0.318715, -0.420633, -0.27899, -0.19406, 0.15151, 0.142249, 0.374443, 0.137144, 0.119789, 0.118932, 0.119113, 0.109882, 0.108549, 0.117214, 0.498489, 0.15489, 0.147053, 0.14128, 0.141272, 0.164469, 0.147513]"
CCC(C)C(=O)COc1ccc(C)nc1I,"[-0.326817, -0.092491, -0.057504, -0.342269, 0.484157, -0.536015, -0.092349, -0.229719, 0.195683, -0.155968, -0.169073, 0.313362, -0.405195, -0.426128, 0.104608, -0.103611, 0.102334, 0.102334, 0.102334, 0.070576, 0.070576, 0.08612, 0.115862, 0.115862, 0.115862, 0.138772, 0.138772, 0.150512, 0.140546, 0.129622, 0.129622, 0.129622]"
CN=c1sc(=O)n2c3cccnc3n(C)c2c1C#N,"[-0.169502, -0.339954, 0.228459, -0.070102, 0.484402, -0.46375, -0.142711, 0.072213, -0.094288, -0.149943, 0.107214, -0.417392, 0.250857, -0.031444, -0.211786, 0.27861, -0.243368, 0.347114, -0.569179, 0.106513, 0.103242, 0.116248, 0.152621, 0.140156, 0.102764, 0.141666, 0.136472, 0.134868]"
[NH3+]CC#Cc1ccsc1COCC1CCOCC1,"[-0.443322, 0.086737, -0.130227, -0.119138, 0.07275, -0.15408, -0.181748, 0.093229, -0.054384, 0.040005, -0.324641, 0.036759, 0.003556, -0.202677, 0.069341, -0.367929, 0.069341, -0.202677, 0.40188, 0.40188, 0.40188, 0.131894, 0.131894, 0.139842, 0.171151, 0.08241, 0.08241, 0.055385, 0.055385, 0.059901, 0.087102, 0.087102, 0.061197, 0.061197, 0.061197, 0.061197, 0.087102, 0.087102]"
COc1cc(OC)c(C2CC2C(C)[NH3+])c(OC)c1,"[-0.125843, -0.245789, 0.316381, -0.420562, 0.256144, -0.198737, -0.129544, -0.189096, -0.027818, -0.280414, -0.10775, 0.229151, -0.399924, -0.492444, 0.256144, -0.198737, -0.129544, -0.420562, 0.107412, 0.107412, 0.107412, 0.137874, 0.104513, 0.104513, 0.104513, 0.086201, 0.122179, 0.122179, 0.104026, 0.077835, 0.12354, 0.12354, 0.12354, 0.40028, 0.40028, 0.40028, 0.104513, 0.104513, 0.104513, 0.137874]"
CCOC(=O)C(Cc1cc(N)c(O)c(N)c1)NC(C)=O,"[-0.368732, 0.128014, -0.290294, 0.595376, -0.604692, 0.029701, -0.193756, 0.125577, -0.341599, 0.201379, -0.702573, 0.061195, -0.553334, 0.201379, -0.702573, -0.341599, -0.430528, 0.662323, -0.485668, -0.694021, 0.120012, 0.120012, 0.120012, 0.072636, 0.072636, 0.096859, 0.107181, 0.107181, 0.122365, 0.345177, 0.345177, 0.446385, 0.345177, 0.345177, 0.122365, 0.347968, 0.156035, 0.156035, 0.156035]"
Cn1c(=O)c2c(S(C)=O)snc2n(C)c1=O,"[-0.207935, -0.171713, 0.529707, -0.554966, -0.197744, -0.104676, 0.70754, -0.478027, -0.707156, 0.316849, -0.451104, 0.337129, -0.123841, -0.206345, 0.598337, -0.623212, 0.129175, 0.129175, 0.129175, 0.186621, 0.186621, 0.186621, 0.129924, 0.129924, 0.129924]"
N#CC1Sc2ccccc2N1C(=O)OCc1ccccc1,"[-0.461304, 0.302658, 0.065627, -0.030099, -0.023075, -0.127326, -0.103345, -0.093173, -0.168579, 0.150183, -0.231509, 0.702355, -0.64275, -0.272184, 0.027788, 0.065009, -0.142996, -0.091325, -0.09809, -0.091597, -0.144073, 0.183632, 0.133173, 0.115629, 0.111922, 0.12231, 0.09297, 0.09297, 0.115981, 0.107844, 0.107546, 0.107844, 0.115981]"
C=CCn1c(NCc2ccc(Cl)cc2)nc2ccccc12,"[-0.333209, -0.060488, -0.019017, -0.138545, 0.456429, -0.417515, -0.002888, 0.066597, -0.116006, -0.165034, 0.155683, -0.154981, -0.165034, -0.116006, -0.664624, 0.160166, -0.184359, -0.122985, -0.121266, -0.190049, 0.086356, 0.140714, 0.140714, 0.109548, 0.107128, 0.107128, 0.318607, 0.075376, 0.075376, 0.122541, 0.136657, 0.136657, 0.122541, 0.122474, 0.102872, 0.106771, 0.121669]"
COc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c(O)c1,"[-0.128378, -0.245855, 0.294514, -0.282781, -0.076649, -0.118299, 0.134264, -0.447957, -0.070495, -0.060354, -0.102414, 0.085134, -0.148802, -0.194065, 0.136302, 0.14816, -0.248982, -0.274358, 0.018642, 0.017567, -0.276743, 0.328317, -0.547862, -0.381894, 0.106126, 0.106126, 0.106126, 0.127859, 0.11528, 0.359286, 0.143529, 0.104042, 0.135059, 0.136768, 0.094247, 0.094247, 0.094247, 0.094247, 0.463344, 0.162456]"
CC12CCCN1c1ccccc1C(=O)N2Cc1ccccc1,"[-0.443412, 0.361786, -0.219867, -0.128338, -0.002949, -0.199054, 0.204499, -0.223073, -0.049676, -0.157158, -0.069166, -0.180009, 0.509703, -0.664371, -0.243447, -0.047422, 0.078636, -0.145454, -0.09267, -0.111621, -0.09267, -0.145454, 0.126158, 0.126158, 0.126158, 0.104791, 0.104791, 0.088567, 0.088567, 0.069357, 0.069357, 0.118535, 0.110576, 0.107762, 0.102311, 0.09288, 0.09288, 0.106705, 0.106385, 0.106154, 0.106385, 0.106705]"
CC(C)n1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.398694, 0.256102, -0.398694, -0.131688, 0.071139, 0.236018, -0.387838, -0.387838, -0.387838, -0.170366, 0.018665, -0.190024, 0.491367, -0.643629, -0.179026, -0.199866, 0.592207, -0.665003, -0.117717, -0.198883, 0.287102, -0.596874, 0.356808, 0.124551, 0.124551, 0.124551, 0.062945, 0.124551, 0.124551, 0.124551, 0.114888, 0.114888, 0.114888, 0.114888, 0.114888, 0.114888, 0.114888, 0.114888, 0.114888, 0.159002, 0.121751, 0.121751, 0.121751, 0.125356, 0.125356, 0.125356]"
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(C)C,"[-0.359078, 0.12715, -0.289191, 0.577894, -0.569364, -0.060598, -0.173665, 0.048407, 0.117982, -0.155498, -0.147481, 0.165268, -0.377098, -0.147481, -0.155498, 0.498281, -0.680479, -0.416945, 0.271898, -0.352213, 0.255258, -0.392334, -0.392334, 0.118363, 0.118363, 0.118363, 0.073066, 0.073066, 0.132652, 0.118602, 0.12108, 0.12108, 0.12108, 0.118602, 0.132652, 0.170225, 0.301078, 0.056126, 0.118787, 0.118787, 0.118787, 0.118787, 0.118787, 0.118787]"
CC1(C)N=C2C(N=CN2C2OC(CO)C3OC(C)(C)OC23)C(=O)N1,"[-0.436688, 0.494155, -0.436688, -0.558741, 0.344514, -0.053773, -0.492291, 0.227972, -0.18806, 0.222357, -0.373088, 0.101088, 0.086704, -0.639885, 0.100732, -0.374316, 0.553481, -0.470888, -0.470888, -0.383231, 0.082909, 0.585881, -0.693448, -0.473791, 0.133757, 0.133757, 0.133757, 0.133757, 0.133757, 0.133757, 0.171651, 0.157034, 0.074446, 0.070188, 0.067868, 0.067868, 0.4403, 0.089047, 0.138403, 0.138403, 0.138403, 0.138403, 0.138403, 0.138403, 0.106635, 0.36799]"
CN1C(=O)CC(c2ncnn2C2Cc3ccccc3C2)c2ccccc21,"[-0.217926, -0.100278, 0.560168, -0.665825, -0.289334, -0.060406, 0.266255, -0.52045, 0.159466, -0.37511, 0.065483, 0.12051, -0.219501, 0.061745, -0.155937, -0.111934, -0.111934, -0.155937, 0.061745, -0.219501, -0.008185, -0.134283, -0.109332, -0.081467, -0.187636, 0.130107, 0.120971, 0.120971, 0.120971, 0.136383, 0.136383, 0.118678, 0.142977, 0.076848, 0.107149, 0.107149, 0.11463, 0.105572, 0.105572, 0.11463, 0.107149, 0.107149, 0.108869, 0.111387, 0.113224, 0.122829]"
COc1cc2c(cc1OCc1ccccc1)CCN=C2,"[-0.131594, -0.222321, 0.147099, -0.255457, -0.016077, 0.102017, -0.287686, 0.180904, -0.23439, 0.028864, 0.065602, -0.152847, -0.094595, -0.112144, -0.094595, -0.152847, -0.183866, 0.036394, -0.47925, 0.116349, 0.107679, 0.107679, 0.107679, 0.135267, 0.134723, 0.088814, 0.088814, 0.111326, 0.107433, 0.106438, 0.107433, 0.111326, 0.094637, 0.094637, 0.07406, 0.07406, 0.088437]"
[O]N1c2c(cccc2)N=C2N(Cc3ccncc3)C([NH])=CC=C12,"[-0.550738, 0.341472, 0.023934, 0.197225, -0.163448, -0.065357, -0.084265, -0.136088, -0.425348, 0.275919, -0.105828, -0.06053, 0.133889, -0.183038, 0.108917, -0.443548, 0.108917, -0.183038, 0.421541, -0.741993, -0.181654, -0.082701, 0.00646, 0.137963, 0.121661, 0.125252, 0.122491, 0.100528, 0.100528, 0.121804, 0.093517, 0.093517, 0.121804, 0.344799, 0.166001, 0.139436]"
CC(=O)Nc1c(C#N)ncn1C1OC(CO)C(O)C1O,"[-0.511753, 0.694954, -0.687556, -0.463785, 0.227175, 0.017057, 0.326478, -0.496266, -0.468434, 0.166658, -0.104433, 0.220301, -0.366193, 0.139354, 0.064624, -0.635479, 0.139354, -0.642074, 0.126046, -0.579794, 0.171854, 0.171854, 0.171854, 0.395183, 0.13806, 0.087268, 0.068032, 0.067669, 0.067669, 0.444036, 0.068032, 0.448049, 0.097428, 0.436776]"
[NH3+]Cc1ccc(Cn2ccnc2C(F)(F)F)cc1,"[-0.443592, 0.00863, 0.060163, -0.139072, -0.135273, 0.078363, -0.083461, 0.054422, -0.092136, -0.018891, -0.456551, 0.028071, 0.739849, -0.243248, -0.243248, -0.243248, -0.135273, -0.139072, 0.39757, 0.39757, 0.39757, 0.108347, 0.108347, 0.123396, 0.122469, 0.109702, 0.109702, 0.14847, 0.134563, 0.122469, 0.123396]"
Cn1cc(C(C)(C)[NH3+])c2ccc(Br)cc12,"[-0.223901, 0.024198, -0.119392, -0.146931, 0.384038, -0.425666, -0.425666, -0.503555, -0.025241, -0.112049, -0.17873, 0.11506, -0.156808, -0.23843, 0.119637, 0.12327, 0.12327, 0.12327, 0.162841, 0.133883, 0.133883, 0.133883, 0.133883, 0.133883, 0.133883, 0.396554, 0.396554, 0.396554, 0.118893, 0.124311, 0.144617]"
Clc1c(C2C3C(=O)NC(=O)C2C(=O)NC3=O)c(Cl)ccc1,"[-0.075793, 0.115258, -0.04562, 0.004258, -0.304746, 0.610997, -0.564721, -0.475763, 0.610997, -0.564721, -0.304746, 0.610997, -0.564721, -0.475763, 0.610997, -0.564721, 0.115258, -0.075793, -0.163154, -0.047495, -0.163154, 0.121115, 0.170975, 0.418189, 0.170975, 0.418189, 0.139766, 0.133175, 0.139766]"
CC(Cn1cccn1)n1cc(Oc2ccccc2)c(=O)c(C(=O)[O-])c1,"[-0.396378, 0.13353, -0.136666, 0.196017, -0.079129, -0.244151, 0.005412, -0.437498, 0.019432, -0.075007, 0.081728, -0.243692, 0.26465, -0.219975, -0.068006, -0.136184, -0.068006, -0.219975, 0.348188, -0.680591, -0.2359, 0.73731, -0.817705, -0.817842, 0.01036, 0.13036, 0.13036, 0.13036, 0.099291, 0.122637, 0.122637, 0.158713, 0.1484, 0.129192, 0.156254, 0.131927, 0.109825, 0.108104, 0.109825, 0.131927, 0.160269]"
Cc1cc(F)c(S(=O)(=O)Nc2cncnc2N(C)C)cc1F,"[-0.371746, 0.114155, -0.264477, 0.306249, -0.144597, -0.226393, 1.215469, -0.625731, -0.625731, -0.543702, 0.048551, 0.085818, -0.511281, 0.288226, -0.489583, 0.287363, -0.013788, -0.225389, -0.225389, -0.185458, 0.223009, -0.142092, 0.13606, 0.13606, 0.13606, 0.179783, 0.386934, 0.123913, 0.090234, 0.11193, 0.11193, 0.11193, 0.11193, 0.11193, 0.11193, 0.165893]"
Brc1n2c(cc1)C(=O)N[C@@H]1[C@H]2C[C@@H](O)[C@H]1NC(=O)NC,"[-0.060603, 0.130507, -0.047773, -0.036871, -0.159708, -0.239843, 0.533114, -0.725136, -0.421931, 0.106781, 0.078925, -0.254069, 0.224548, -0.617842, 0.057713, -0.495177, 0.699174, -0.734323, -0.440257, -0.155726, 0.145797, 0.158551, 0.354832, 0.072578, 0.084507, 0.106233, 0.106233, 0.039774, 0.425862, 0.082108, 0.347232, 0.349407, 0.095127, 0.095127, 0.095127]"
Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1,"[-0.387442, 0.212756, -0.151306, -0.062205, -0.144073, 1.149134, -0.582292, -0.582626, -0.153012, -0.518273, 0.406536, -0.262805, 0.598477, -0.532074, 0.143461, -0.377512, -0.37974, -0.377976, -0.482801, 0.429232, -0.691358, -0.054449, -0.150007, 0.136332, 0.129557, 0.129464, 0.137186, 0.135912, 0.120491, 0.115881, 0.1277, 0.114847, 0.113595, 0.120362, 0.119586, 0.111864, 0.124148, 0.189757, 0.38908, 0.363111, 0.134259, 0.137224]"
P([O-])([O-])(=O)Cc1c(-c2cc(C[C@H]([NH3+])C([O-])=O)ccc2)cccc1,"[1.344384, -0.99899, -0.99899, -1.049534, -0.448741, 0.126567, 0.004504, 0.08985, -0.205816, 0.080976, -0.218049, 0.049006, -0.422877, 0.632144, -0.743451, -0.740825, -0.180338, -0.103691, -0.087291, -0.159505, -0.133981, -0.119719, -0.167599, 0.103828, 0.103828, 0.109575, 0.109553, 0.109553, 0.094089, 0.364942, 0.364942, 0.364942, 0.107447, 0.100721, 0.104587, 0.103316, 0.102155, 0.102022, 0.106462]"
CC(C)(C)C(=O)Cn1c(Cl)nc2ccccc12,"[-0.383043, 0.166344, -0.383043, -0.383043, 0.441276, -0.49766, -0.1722, -0.075598, 0.342816, -0.044136, -0.587837, 0.173545, -0.161591, -0.114818, -0.101931, -0.176505, 0.092339, 0.11949, 0.11949, 0.11949, 0.11949, 0.11949, 0.11949, 0.11949, 0.11949, 0.11949, 0.153512, 0.153512, 0.127836, 0.110672, 0.112187, 0.13196]"
O=C(NNc1ccccc1)[C@]12C(=O)C(=O)[C@](C)(C1(C)C)CC2,"[-0.6464, 0.540905, -0.280372, -0.300224, 0.207566, -0.206753, -0.081128, -0.142431, -0.081128, -0.206753, -0.157584, 0.378982, -0.422077, 0.33866, -0.42371, 0.033272, -0.368539, 0.171099, -0.393646, -0.393646, -0.173519, -0.176193, 0.32275, 0.322337, 0.110256, 0.109428, 0.104144, 0.109428, 0.110256, 0.122934, 0.122934, 0.122934, 0.128932, 0.128932, 0.128932, 0.128932, 0.128932, 0.128932, 0.108329, 0.108329, 0.117983, 0.117983]"
CCOC(=O)C1c2ccccc2NC1c1ccccc1,"[-0.360505, 0.121559, -0.263961, 0.636169, -0.622384, -0.193615, -0.023014, -0.121952, -0.155751, -0.092881, -0.214672, 0.190038, -0.477909, 0.125416, 0.044585, -0.144493, -0.092738, -0.110212, -0.092738, -0.144493, 0.117923, 0.117923, 0.117923, 0.070214, 0.070214, 0.140852, 0.115371, 0.102722, 0.104521, 0.125663, 0.323473, 0.052488, 0.108695, 0.106075, 0.104723, 0.106075, 0.108695]"
C=CC[NH+](CC=C)Cn1nc2c3ccccc3ncn2c1=O,"[-0.313597, -0.065526, -0.050761, -0.036155, -0.042766, -0.068405, -0.305414, 0.033586, -0.038053, -0.359265, 0.276292, -0.05748, -0.094653, -0.088364, -0.062255, -0.158631, 0.215417, -0.446484, 0.25224, -0.171415, 0.569021, -0.596645, 0.143967, 0.143967, 0.123456, 0.123396, 0.123396, 0.339601, 0.123396, 0.123396, 0.123456, 0.143967, 0.143967, 0.152465, 0.152465, 0.12663, 0.124598, 0.122397, 0.13097, 0.143826]"
CCC([NH2+]C(c1ccccc1)C(O)c1ccccc1)C(=O)[O-],"[-0.319128, -0.111808, 0.013262, -0.252503, 0.034472, 0.044855, -0.131043, -0.0954, -0.099667, -0.0954, -0.131043, 0.168944, -0.563724, 0.024247, -0.139408, -0.093408, -0.109539, -0.093408, -0.139408, 0.675159, -0.786478, -0.78331, 0.104932, 0.104932, 0.104932, 0.091658, 0.091658, 0.112233, 0.338082, 0.338082, 0.10296, 0.114278, 0.108672, 0.106105, 0.108672, 0.114278, 0.065345, 0.440978, 0.110958, 0.10396, 0.106105, 0.10396, 0.110958]"
CC1CCCC(C)[NH+]1CC(C)(C)C(=O)NCC(=O)[O-],"[-0.396307, 0.174418, -0.188058, -0.125429, -0.188058, 0.174418, -0.396307, -0.075152, -0.109126, 0.096694, -0.392029, -0.392029, 0.542529, -0.659052, -0.365851, -0.128398, 0.721953, -0.836968, -0.789191, 0.13124, 0.13124, 0.13124, 0.085742, 0.095686, 0.095686, 0.087406, 0.087406, 0.095686, 0.095686, 0.085742, 0.13124, 0.13124, 0.13124, 0.277286, 0.113063, 0.113063, 0.132092, 0.132092, 0.132092, 0.132092, 0.132092, 0.132092, 0.302609, 0.108443, 0.108443]"
CN(Cc1ccccc1)C(=O)C1(n2cnnn2)CCCCC1,"[-0.214969, -0.093322, -0.085612, 0.070755, -0.151295, -0.089584, -0.112028, -0.089584, -0.151295, 0.434809, -0.618904, 0.120135, 0.096094, 0.123221, -0.348763, -0.146677, -0.129804, -0.210425, -0.108158, -0.126946, -0.108158, -0.210425, 0.117757, 0.117757, 0.117757, 0.103658, 0.103658, 0.113483, 0.107506, 0.107766, 0.107506, 0.113483, 0.184366, 0.101674, 0.101674, 0.07774, 0.07774, 0.069292, 0.069292, 0.07774, 0.07774, 0.101674, 0.101674]"
S=C(NN(c1nc(C)cnc1C)C)Nc1ccc(C)cc1,"[-0.729217, 0.453023, -0.318576, -0.056883, 0.209304, -0.402445, 0.296756, -0.407057, -0.021655, -0.387166, 0.216344, -0.400191, -0.240635, -0.360662, 0.214312, -0.177954, -0.154879, 0.159601, -0.378723, -0.154879, -0.177954, 0.333425, 0.13461, 0.13461, 0.13461, 0.112358, 0.131121, 0.131121, 0.131121, 0.118196, 0.118196, 0.118196, 0.373439, 0.127304, 0.116731, 0.120155, 0.120155, 0.120155, 0.116731, 0.127304]"
COc1cc(OC)c2[nH]cc(C#N)c(=O)c2c1Cl,"[-0.124037, -0.274506, 0.215988, -0.302334, 0.196714, -0.189637, -0.134368, 0.101032, -0.210848, 0.125144, -0.198214, 0.35215, -0.546725, 0.430489, -0.615156, -0.129873, 0.021488, -0.088412, 0.104757, 0.104757, 0.104757, 0.175957, 0.114714, 0.114714, 0.114714, 0.366695, 0.170038]"
Clc1c([N+]([O-])=O)cc2c([nH]c(=O)n3nc(C([O-])=O)c(Cl)c23)c1,"[-0.070204, 0.1251, -0.017468, 0.602253, -0.376717, -0.383393, -0.117078, -0.031529, 0.249076, -0.392239, 0.654419, -0.634869, 0.018533, -0.345831, 0.037088, 0.70186, -0.782162, -0.793102, -0.016285, -0.020581, 0.074928, -0.232455, 0.151678, 0.401876, 0.197102]"
Cc1nc(C(c2ccccn2)[NH+](C)C)sc1C(=O)[O-],"[-0.385674, 0.274105, -0.385609, 0.131324, -0.016866, 0.193795, -0.165258, -0.016871, -0.131377, 0.107432, -0.408882, 0.066745, -0.241868, -0.241868, 0.087229, -0.223494, 0.727802, -0.788919, -0.820383, 0.133195, 0.133195, 0.133195, 0.147766, 0.134916, 0.125152, 0.132999, 0.101043, 0.344086, 0.142181, 0.142181, 0.142181, 0.142181, 0.142181, 0.142181]"
Cc1cc(C)c(-c2csc(CC(N)=O)n2)c(C)c1,"[-0.372409, 0.175364, -0.251422, 0.137165, -0.369364, -0.113197, 0.218329, -0.264729, 0.05567, 0.244251, -0.34292, 0.683576, -0.690026, -0.726063, -0.483128, 0.137165, -0.369364, -0.251422, 0.117481, 0.117481, 0.117481, 0.114442, 0.118148, 0.118148, 0.118148, 0.187641, 0.164117, 0.164117, 0.388215, 0.388215, 0.118148, 0.118148, 0.118148, 0.114442]"
OCc1cc(C#Cc2ccccc2)c(CO)cc1C#Cc1ccccc1,"[-0.608452, 0.096173, 0.032634, -0.170921, 0.084103, -0.130344, -0.126289, 0.126417, -0.134167, -0.096043, -0.094251, -0.096043, -0.134167, 0.032634, 0.096173, -0.608452, -0.170921, 0.084103, -0.130344, -0.126289, 0.126417, -0.134167, -0.096043, -0.094251, -0.096043, -0.134167, 0.439717, 0.063293, 0.063293, 0.111448, 0.11809, 0.11366, 0.110096, 0.11366, 0.11809, 0.063293, 0.063293, 0.439717, 0.111448, 0.11809, 0.11366, 0.110096, 0.11366, 0.11809]"
P([O-])([O-])(=O)C(F)(F)C(O)(O)C(P([O-])([O-])=O)(F)F,"[1.239645, -0.940333, -0.942155, -0.979868, 0.164949, -0.220707, -0.252871, 0.386652, -0.553897, -0.625592, 0.191129, 1.26188, -0.996979, -0.99871, -0.997075, -0.214361, -0.20212, 0.312796, 0.367618]"
O=C(c1cc(OC)c(OC)c(OC)c1)c1[nH]c2c(cccc2C)c1N,"[-0.624106, 0.381834, 0.024197, -0.274368, 0.189075, -0.222283, -0.128224, 0.01388, -0.230509, -0.143178, 0.189075, -0.222283, -0.128224, -0.274368, -0.098733, -0.331662, 0.143771, -0.114516, -0.119253, -0.14665, -0.14767, 0.066495, -0.361448, 0.234818, -0.604942, 0.139087, 0.102702, 0.102702, 0.102702, 0.107079, 0.107079, 0.107079, 0.102702, 0.102702, 0.102702, 0.139087, 0.306807, 0.117432, 0.106447, 0.110207, 0.122821, 0.122821, 0.122821, 0.352148, 0.352148]"
CC1(C(=O)[O-])CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,"[-0.363745, 0.072218, 0.69169, -0.833069, -0.835393, -0.205725, -0.070588, 0.203189, -0.612937, 0.040478, -0.09757, -0.23613, 0.37, -0.438744, -0.653902, -0.069262, -0.183233, 0.591893, -0.629887, -0.323845, 0.006075, 0.1122, 0.1122, 0.1122, 0.087443, 0.087443, 0.077163, 0.063249, 0.423539, 0.107014, 0.107014, 0.126251, 0.126251, 0.126251, 0.438289, 0.070899, 0.076902, 0.076902, 0.123637, 0.123637]"
CCC1COC(C)C[NH+]1C(CC#N)c1ccccc1,"[-0.317323, -0.142374, 0.073423, -0.001862, -0.349195, 0.227735, -0.393664, -0.122725, -0.070456, 0.084661, -0.261711, 0.406653, -0.549199, 0.016546, -0.133411, -0.087604, -0.088851, -0.087604, -0.133411, 0.108071, 0.108071, 0.108071, 0.094207, 0.094207, 0.093031, 0.095875, 0.095875, 0.058387, 0.12655, 0.12655, 0.12655, 0.135265, 0.135265, 0.335943, 0.130961, 0.18584, 0.18584, 0.124826, 0.112058, 0.11205, 0.112058, 0.124826]"
CCOC(=O)n1nc(OC)c2c(Br)cccc12,"[-0.364991, 0.13064, -0.282511, 0.685851, -0.644184, -0.031812, -0.447532, 0.371357, -0.194717, -0.128148, -0.158678, 0.120138, -0.105745, -0.163923, -0.041643, -0.172899, 0.16252, 0.121984, 0.121984, 0.121984, 0.077966, 0.077966, 0.116079, 0.116079, 0.116079, 0.139459, 0.127021, 0.129677]"
S([O-])(=O)(=O)N1C(=O)C(C(=O)NCc2ccccc2)C1,"[1.413176, -0.748783, -0.719007, -0.744905, -0.341486, 0.586497, -0.609355, -0.260828, 0.603323, -0.705359, -0.409007, -0.02253, 0.074078, -0.147553, -0.095375, -0.10757, -0.091773, -0.151723, -0.027887, 0.194297, 0.357574, 0.078064, 0.096579, 0.11642, 0.108402, 0.106922, 0.107432, 0.113799, 0.113612, 0.112969]"
COC(=O)c1nn(-c2ccc(C)cc2C)c(Cl)c1C(=O)OC,"[-0.129877, -0.240912, 0.605052, -0.574562, 0.046439, -0.321471, 0.121557, 0.03391, -0.142143, -0.156891, 0.181634, -0.379581, -0.216393, 0.115147, -0.378522, 0.162912, -0.004063, -0.241785, 0.638548, -0.595138, -0.24788, -0.127429, 0.120499, 0.120499, 0.120499, 0.135635, 0.124236, 0.123623, 0.123623, 0.123623, 0.12695, 0.127853, 0.127853, 0.127853, 0.116234, 0.116234, 0.116234]"
CCC(C(=O)[O-])c1cc2cccc(Br)c2o1,"[-0.326253, -0.071653, -0.19254, 0.715741, -0.799542, -0.847256, 0.256043, -0.308922, 0.036583, -0.133537, -0.102571, -0.15039, 0.010913, -0.109036, 0.144278, -0.217213, 0.102651, 0.102651, 0.102651, 0.073594, 0.073594, 0.10985, 0.166515, 0.120606, 0.113682, 0.12956]"
Cc1cnccc1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.372491, 0.027787, 0.050507, -0.468999, 0.119168, -0.263432, 0.245972, -0.508252, 1.185126, -0.578036, -0.578036, -0.111471, -0.084432, -0.01274, -0.12322, 0.146366, -0.071943, -0.011694, 0.29052, -0.440574, 0.133325, 0.133325, 0.133325, 0.098456, 0.096825, 0.140594, 0.370527, 0.144641, 0.144112, 0.164744]"
O1C2(CO)C3C(C(C)(C)C3)CCC1(C)C(O)CC2,"[-0.390149, 0.245416, 0.049019, -0.604808, -0.099909, -0.059796, 0.214532, -0.38383, -0.377982, -0.234778, -0.125725, -0.20675, 0.292686, -0.421503, 0.188506, -0.632009, -0.194931, -0.196078, 0.060983, 0.057619, 0.42864, 0.063894, 0.064171, 0.104354, 0.103432, 0.104729, 0.108719, 0.105116, 0.105288, 0.087383, 0.083732, 0.067366, 0.071284, 0.084106, 0.07081, 0.115874, 0.11125, 0.121031, 0.0357, 0.43063, 0.081128, 0.094147, 0.084376, 0.09233]"
CCOC(=O)C=C(C)Nc1ccc(NC(C)=O)cc1,"[-0.366671, 0.129317, -0.343367, 0.635314, -0.684886, -0.54097, 0.404519, -0.412257, -0.360351, 0.202422, -0.162235, -0.173565, 0.219356, -0.436482, 0.679378, -0.489715, -0.734562, -0.173173, -0.160624, 0.116093, 0.116093, 0.116093, 0.061274, 0.061274, 0.151223, 0.138255, 0.138255, 0.138255, 0.357522, 0.131216, 0.132688, 0.366278, 0.160043, 0.160043, 0.160043, 0.132688, 0.131216]"
OC1(C(F)(F)F)C2CC1C[NH+](Cc1ccccc1)C2,"[-0.55693, 0.100006, 0.695048, -0.245723, -0.245723, -0.245723, -0.051493, -0.219711, -0.051493, -0.056999, -0.010304, -0.097706, 0.065973, -0.148786, -0.090484, -0.100294, -0.090484, -0.148786, -0.056999, 0.444217, 0.106535, 0.116372, 0.116372, 0.106535, 0.12638, 0.12638, 0.317455, 0.132549, 0.132549, 0.124523, 0.109864, 0.109733, 0.109864, 0.124523, 0.12638, 0.12638]"
CC(Nc1cccc(F)c1CC(=O)[O-])c1ccccc1,"[-0.389543, 0.174276, -0.421026, 0.20846, -0.258593, -0.060877, -0.301585, 0.257165, -0.15494, -0.113315, -0.298334, 0.749702, -0.812699, -0.868272, 0.045834, -0.14872, -0.091569, -0.112351, -0.091569, -0.14872, 0.114424, 0.114424, 0.114424, 0.054336, 0.269505, 0.115442, 0.112702, 0.137575, 0.129169, 0.129169, 0.114584, 0.105435, 0.105467, 0.105435, 0.114584]"
COc1ccc(-c2cn(-c3ccccc3)c3ncn4ncnc4c23)cc1,"[-0.12686, -0.254197, 0.261431, -0.226516, -0.114642, 0.042357, -0.015908, -0.097092, -0.035457, 0.171056, -0.17914, -0.082422, -0.107786, -0.079433, -0.175352, 0.2594, -0.415052, 0.164528, 0.105145, -0.413, 0.197751, -0.519486, 0.303767, -0.175242, -0.108873, -0.237481, 0.101491, 0.112378, 0.101672, 0.134872, 0.104901, 0.155798, 0.136309, 0.114868, 0.110986, 0.115542, 0.123085, 0.152757, 0.151539, 0.112064, 0.130243]"
COc1nc(C)c(C(=O)N(C)C(C)c2nc(C)sc2C)s1,"[-0.120988, -0.189452, 0.363764, -0.536826, 0.288427, -0.386476, -0.244619, 0.533261, -0.669934, -0.13249, -0.232307, 0.133235, -0.384389, 0.083916, -0.479221, 0.278795, -0.397113, -0.028627, 0.041178, -0.362263, 0.027492, 0.117919, 0.117919, 0.117919, 0.136388, 0.136388, 0.136388, 0.11987, 0.11987, 0.11987, 0.078192, 0.124484, 0.124484, 0.124484, 0.145132, 0.145132, 0.145132, 0.135022, 0.135022, 0.135022]"
O=C1N[C@H](CO)Cc2c3c(c(C)ccc3[nH]c2)N(C)[C@H]1C(C)C,"[-0.711096, 0.547302, -0.425892, 0.129144, 0.077806, -0.620616, -0.217217, -0.038777, -0.149981, 0.100631, 0.011406, -0.356708, -0.178802, -0.25222, 0.163218, -0.292311, -0.074338, -0.117491, -0.225251, -0.026136, 0.070702, -0.360271, -0.360271, 0.333586, 0.04608, 0.069828, 0.069828, 0.427811, 0.10229, 0.10229, 0.109477, 0.109477, 0.109477, 0.109062, 0.124602, 0.37195, 0.126629, 0.099402, 0.099402, 0.099402, 0.099351, 0.057471, 0.106626, 0.106626, 0.106626, 0.106626, 0.106626, 0.106626]"
Cc1cc(C)n(Cc2cccc(-c3noc(-c4cnns4)n3)c2)n1,"[-0.385071, 0.272517, -0.38423, 0.200005, -0.395084, 0.11307, -0.091691, 0.08263, -0.124369, -0.076425, -0.108505, 0.013488, 0.320633, -0.285609, -0.081905, 0.398285, -0.09953, 0.00892, -0.128552, -0.199261, 0.252772, -0.460225, -0.151059, -0.518544, 0.129409, 0.129409, 0.129409, 0.159508, 0.137078, 0.137078, 0.137078, 0.11611, 0.11611, 0.108756, 0.117766, 0.115037, 0.175536, 0.119459]"
N#Cc1nnn(C[C@H](O)CO)c1C=Cc1ccc(F)cc1,"[-0.478574, 0.319146, 0.018408, -0.286923, -0.116203, 0.129873, -0.120937, 0.197121, -0.630941, 0.039811, -0.60355, 0.116758, -0.18119, -0.063698, 0.063011, -0.096649, -0.234716, 0.305673, -0.167606, -0.234716, -0.096649, 0.126259, 0.126259, 0.045437, 0.42515, 0.072291, 0.072291, 0.438883, 0.142355, 0.118792, 0.123892, 0.153525, 0.153525, 0.123892]"
COc1cc2nc(C(C)(C)[NH3+])n(C(C)(C)C)c2cc1OC,"[-0.124001, -0.250497, 0.139413, -0.273447, 0.14092, -0.524484, 0.22678, 0.335881, -0.436758, -0.436758, -0.491852, -0.138482, 0.373798, -0.420219, -0.420219, -0.420219, 0.102276, -0.309047, 0.15578, -0.186195, -0.132167, 0.101877, 0.101877, 0.101877, 0.147771, 0.142575, 0.142575, 0.142575, 0.142575, 0.142575, 0.142575, 0.396911, 0.396911, 0.396911, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.127303, 0.101877, 0.101877, 0.101877]"
C#CCSc1nncn1S(=O)(=O)c1ccc(Cl)cc1,"[-0.376306, 0.031127, -0.123595, -0.028104, 0.252164, -0.343305, -0.320851, 0.134854, -0.249939, 1.146807, -0.534875, -0.534875, -0.151648, -0.039572, -0.150087, 0.195297, -0.109152, -0.150087, -0.039572, 0.283583, 0.150794, 0.150794, 0.160559, 0.155533, 0.167462, 0.167462, 0.155533]"
C#CC[NH+](CC#C)CC1CCCN(S(C)(=O)=O)C1,"[-0.336145, -0.011831, -0.027851, -0.01024, -0.027295, -0.010718, -0.342311, -0.075018, -0.00826, -0.170798, -0.156587, -0.016442, -0.315398, 1.242472, -0.559858, -0.674743, -0.675352, -0.046203, 0.282925, 0.152859, 0.152859, 0.343046, 0.152859, 0.152859, 0.282925, 0.124269, 0.124269, 0.090338, 0.089407, 0.089407, 0.083817, 0.083817, 0.092003, 0.092003, 0.214643, 0.214643, 0.214643, 0.094496, 0.094496]"
Brc1cccc2c1CC(c1cocn1)C2,"[-0.138568, 0.058364, -0.158503, -0.088587, -0.157961, 0.081695, 0.014711, -0.190268, 0.017586, 0.143894, -0.065463, -0.151591, 0.223767, -0.521522, -0.193119, 0.124971, 0.115562, 0.118819, 0.092393, 0.092393, 0.080542, 0.159292, 0.151911, 0.094841, 0.094841]"
CCOC(=O)c1csc(CCOC(C)=O)c1C,"[-0.365236, 0.127082, -0.289806, 0.612102, -0.609639, -0.145151, -0.180814, 0.092914, -0.037452, -0.182969, 0.07048, -0.301213, 0.727269, -0.515245, -0.647301, 0.090211, -0.355663, 0.118177, 0.118177, 0.118177, 0.065132, 0.065132, 0.171994, 0.112324, 0.112324, 0.077595, 0.077595, 0.16886, 0.16886, 0.16886, 0.122408, 0.122408, 0.122408]"
COc1cc(OC)c2c(=O)oc(CC(O)C(=O)[O-])cc2c1,"[-0.135086, -0.210853, 0.331677, -0.382392, 0.311716, -0.200878, -0.13226, -0.276152, 0.615616, -0.670228, -0.278776, 0.324281, -0.276597, 0.136171, -0.617444, 0.662781, -0.793706, -0.819555, -0.325289, 0.19619, -0.33272, 0.110005, 0.10967, 0.117174, 0.160332, 0.108688, 0.110522, 0.116944, 0.125832, 0.132464, 0.072803, 0.409646, 0.151496, 0.14793]"
O=C1N2C(=O)C[C@@H]3[C@@H]2[C@H](c2c1cc1c(c2)OCO1)C=CC3,"[-0.616107, 0.555648, -0.26265, 0.616903, -0.610269, -0.318288, 0.006891, 0.064535, -0.054919, 0.085993, -0.126348, -0.190574, 0.150494, 0.197259, -0.248633, -0.250535, 0.220481, -0.264685, -0.161574, -0.101367, -0.150921, 0.149988, 0.144663, 0.07836, 0.077607, 0.098308, 0.148251, 0.161038, 0.097302, 0.090782, 0.116548, 0.102264, 0.098386, 0.095165]"
C[NH2+]CC(O)(c1cc(C)c(OC)cc1C)C1CC1,"[-0.198077, -0.117233, -0.096046, 0.293127, -0.594756, -0.082697, -0.185706, 0.044831, -0.355514, 0.204399, -0.227766, -0.133022, -0.304005, 0.145811, -0.369024, -0.120913, -0.226571, -0.221351, 0.13244, 0.130648, 0.132784, 0.344521, 0.347025, 0.120841, 0.104894, 0.421118, 0.111824, 0.121277, 0.112503, 0.112127, 0.102847, 0.110748, 0.102832, 0.122635, 0.116158, 0.118483, 0.115445, 0.112819, 0.113712, 0.111883, 0.113406, 0.111543]"
O=C1[C@@]2(O)C(=C)[C@H](O)[C@H]3[C@](O)(C)CC[C@@H]([C@@H]23)[C@@H](C)C1,"[-0.549395, 0.469593, 0.172561, -0.605858, -0.00554, -0.318649, 0.215881, -0.637618, -0.14862, 0.383902, -0.661984, -0.435544, -0.227478, -0.143622, -0.032986, -0.099183, 0.065671, -0.364858, -0.299408, 0.421964, 0.148405, 0.148405, 0.060266, 0.422861, 0.084188, 0.426966, 0.122836, 0.122836, 0.122836, 0.090136, 0.090136, 0.081396, 0.081396, 0.064759, 0.08782, 0.061032, 0.110387, 0.110387, 0.110387, 0.126867, 0.126867]"
Cc1noc(C2COC3C[NH+](Cc4cnn(C)c4)CC23)n1,"[-0.420751, 0.446478, -0.368147, -0.079862, 0.42071, -0.133701, 0.060716, -0.35513, 0.169456, -0.103045, -0.004422, -0.065876, -0.053283, -0.039442, -0.440305, 0.243037, -0.264873, -0.134944, -0.069316, -0.075522, -0.550389, 0.157189, 0.157189, 0.157189, 0.150245, 0.078591, 0.078591, 0.073216, 0.132774, 0.132774, 0.335775, 0.133452, 0.133452, 0.146839, 0.134069, 0.134069, 0.134069, 0.17625, 0.133055, 0.133055, 0.106767]"
CC(C)C(C(=O)[O-])n1sc2ccccc2c1=O,"[-0.366258, 0.099777, -0.366258, -0.036252, 0.677115, -0.780821, -0.832926, -0.179583, 0.107103, 0.031487, -0.134955, -0.061327, -0.109949, -0.071193, -0.102717, 0.488829, -0.650982, 0.10512, 0.10512, 0.10512, 0.057185, 0.10512, 0.10512, 0.10512, 0.106848, 0.137446, 0.120808, 0.118627, 0.11728]"
O=C(OCC)C1=C(Nc2c(C)cccc2)N=CN2C1=NCC2,"[-0.654661, 0.642959, -0.2858, 0.12699, -0.362358, -0.400557, 0.435405, -0.352582, 0.156307, 0.08361, -0.3634, -0.160151, -0.106143, -0.099299, -0.190616, -0.514063, 0.241193, -0.064781, 0.367313, -0.610399, 0.022025, -0.049924, 0.072521, 0.072521, 0.117953, 0.117953, 0.117953, 0.303798, 0.121211, 0.121211, 0.121211, 0.113718, 0.108499, 0.109482, 0.129959, 0.151134, 0.079555, 0.079555, 0.100348, 0.100348]"
[NH3+]CC1(c2ccc3c(c2)OCCO3)CCC(=O)NC1,"[-0.43715, -0.012938, 0.053612, 0.041812, -0.159782, -0.19211, 0.14454, 0.150391, -0.246947, -0.271951, 0.024023, 0.014591, -0.273084, -0.174868, -0.259318, 0.604299, -0.764602, -0.386787, -0.038505, 0.395097, 0.395097, 0.395097, 0.11011, 0.11011, 0.11436, 0.136018, 0.141804, 0.094541, 0.094541, 0.094541, 0.094541, 0.103781, 0.103781, 0.124979, 0.124979, 0.371029, 0.090182, 0.090182]"
Clc1ccc(C23OCC[NH+]2CCn2[n+]([O-])c4c(c23)cccc4)cc1,"[-0.139671, 0.162779, -0.15112, -0.085778, -0.050542, 0.29781, -0.309673, 0.052737, -0.082762, -0.045776, -0.071826, -0.076862, 0.047967, 0.339029, -0.647089, 0.04811, -0.033104, -0.04832, -0.10336, -0.09944, -0.078771, -0.144931, -0.097027, -0.144736, 0.142241, 0.13374, 0.087551, 0.098345, 0.156151, 0.144981, 0.337247, 0.162567, 0.1533, 0.133217, 0.148811, 0.117784, 0.118172, 0.121687, 0.13088, 0.133052, 0.142629]"
O=C1c2ccccc2C(=O)C1([NH+]1CCOCC1)[NH+]1CCOCC1,"[-0.374653, 0.339922, -0.041198, -0.053885, -0.038751, -0.038751, -0.053885, -0.041198, 0.339922, -0.374653, 0.040393, -0.04372, -0.101762, 0.040278, -0.322245, 0.040278, -0.101762, -0.04372, -0.101762, 0.040278, -0.322245, 0.040278, -0.101762, 0.151941, 0.141609, 0.141609, 0.151941, 0.339525, 0.150264, 0.150264, 0.100792, 0.100792, 0.100792, 0.100792, 0.150264, 0.150264, 0.339525, 0.150264, 0.150264, 0.100792, 0.100792, 0.100792, 0.100792, 0.150264, 0.150264]"
COc1ccc(Br)c(C(=O)OC(C)C(=O)N(C)C)c1N,"[-0.134111, -0.205083, 0.141224, -0.192473, -0.179033, 0.093458, -0.1327, -0.253587, 0.633358, -0.577462, -0.301096, 0.130592, -0.387523, 0.458603, -0.654667, -0.054537, -0.23157, -0.23157, 0.226435, -0.637983, 0.106696, 0.106696, 0.106696, 0.141335, 0.134606, 0.08747, 0.133224, 0.133224, 0.133224, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614, 0.117614, 0.350434, 0.350434]"
COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1NC(C)c1ccoc1,"[-0.136928, -0.188323, 0.162708, -0.218973, -0.129076, -0.063923, 0.514456, -0.692924, -0.145155, -0.053727, -0.06786, 0.037389, -0.246939, -0.06786, -0.053727, -0.221428, 0.141749, -0.457405, 0.178341, -0.380611, -0.030138, -0.259682, 0.013518, -0.151154, -0.035709, 0.107458, 0.107458, 0.107458, 0.129064, 0.117794, 0.104286, 0.104286, 0.136712, 0.136712, 0.345582, 0.143076, 0.143076, 0.143076, 0.136712, 0.136712, 0.104286, 0.104286, 0.14067, 0.297509, 0.053289, 0.116225, 0.116225, 0.116225, 0.150733, 0.126909, 0.127561]"
COc1cccc2c(=O)cc(C(=O)[O-])n(CC(C)(C)C)c12,"[-0.144209, -0.186733, 0.181539, -0.213266, -0.078635, -0.126496, -0.098686, 0.446866, -0.696584, -0.356958, 0.097354, 0.669845, -0.788926, -0.755086, -0.002252, -0.128124, 0.251779, -0.39029, -0.380581, -0.389101, 0.063483, 0.11147, 0.11147, 0.11147, 0.139254, 0.119392, 0.106884, 0.151988, 0.093438, 0.093438, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584, 0.109584]"
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]"
CCOC(=O)c1ccc(N=c2nc(N)c(NC)no2)cc1,"[-0.364032, 0.126114, -0.281064, 0.598601, -0.644159, -0.109631, -0.070887, -0.190034, 0.290812, -0.652332, 0.572134, -0.620076, 0.446179, -0.579863, 0.215909, -0.336132, -0.164402, -0.300761, -0.137104, -0.190034, -0.070887, 0.117981, 0.117981, 0.117981, 0.06903, 0.06903, 0.116601, 0.135793, 0.402554, 0.402554, 0.353416, 0.102111, 0.102111, 0.102111, 0.135793, 0.116601]"
Cc1c(-c2ncn(C)n2)sc(C#N)c1-c1ccccc1,"[-0.352325, 0.105638, -0.088789, 0.312458, -0.468942, 0.085053, 0.228159, -0.272648, -0.429865, 0.092021, -0.097119, 0.334046, -0.500672, 0.004832, 0.067346, -0.137015, -0.091554, -0.099134, -0.091554, -0.137015, 0.122333, 0.122333, 0.122333, 0.174074, 0.142935, 0.142935, 0.142935, 0.117532, 0.110914, 0.110313, 0.110914, 0.117532]"
COc1ccc(SCC(=O)c2c(C)[nH+]c3ccccn23)cc1,"[-0.133193, -0.234426, 0.270656, -0.211649, -0.104009, 0.007636, -0.11303, -0.28644, 0.476703, -0.518459, -0.132484, 0.298091, -0.425623, -0.311381, 0.311668, -0.197139, -0.013782, -0.133544, 0.029637, 0.042135, -0.100118, -0.22883, 0.108677, 0.108677, 0.108677, 0.13908, 0.121153, 0.15495, 0.15495, 0.168511, 0.168511, 0.168511, 0.407318, 0.186742, 0.146862, 0.157659, 0.147067, 0.121153, 0.13908]"
CN1CC2(CCN(C(=O)c3ccsc3)CC2)C1=O,"[-0.21175, -0.12045, -0.119024, 0.032583, -0.187247, -0.026346, -0.130936, 0.510698, -0.698334, -0.050299, -0.142982, -0.187589, 0.112783, -0.221627, -0.007393, -0.194063, 0.471743, -0.615548, 0.112545, 0.112545, 0.112545, 0.101339, 0.101339, 0.104359, 0.104359, 0.083819, 0.083819, 0.141283, 0.169718, 0.18175, 0.083819, 0.083819, 0.104359, 0.104359]"
Nc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,"[-0.625945, 0.480242, -0.551117, 0.55085, -0.684852, -0.234584, -0.043464, 0.071592, -0.143512, -0.092733, -0.106423, -0.092733, -0.143512, 0.603352, -0.629353, -0.22629, -0.057239, 0.071951, -0.153235, -0.092733, -0.106423, -0.092733, -0.153235, 0.380949, 0.380949, 0.180256, 0.100612, 0.100612, 0.108571, 0.107032, 0.107872, 0.107032, 0.108571, 0.115299, 0.115299, 0.108571, 0.107032, 0.107872, 0.107032, 0.108571]"
Cc1cccnc1[C@]1(O)[C@H]2CCC[C@@H]1C[N@@H+](Cc1ccccn1)C2,"[-0.370649, 0.097729, -0.106869, -0.145935, 0.072211, -0.359672, 0.097538, 0.233724, -0.546166, -0.069334, -0.145562, -0.126301, -0.145562, -0.069334, -0.077654, 0.009894, -0.12123, 0.230338, -0.184632, -0.023631, -0.149916, 0.104409, -0.399126, -0.077654, 0.119726, 0.119726, 0.119726, 0.121509, 0.123934, 0.089977, 0.427064, 0.091199, 0.081092, 0.081092, 0.066464, 0.066464, 0.081092, 0.081092, 0.091199, 0.114376, 0.114376, 0.256185, 0.148509, 0.148509, 0.144294, 0.125509, 0.130733, 0.100781, 0.114376, 0.114376]"
COc1cc(C)c(Br)c(C)c1C(N)=O,"[-0.138038, -0.211222, 0.256152, -0.298111, 0.165019, -0.371438, -0.046814, -0.117899, 0.141499, -0.370305, -0.238823, 0.645196, -0.693386, -0.70996, 0.11012, 0.11012, 0.11012, 0.144137, 0.125785, 0.125785, 0.125785, 0.124385, 0.124385, 0.124385, 0.381561, 0.381561]"
COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,"[-0.127826, -0.221359, 0.130579, -0.221422, -0.112323, -0.17082, -0.025569, 0.00876, -0.468896, 0.46337, -0.664677, 0.161143, -0.175901, -0.121948, -0.115123, -0.188305, 0.098706, -0.165437, 0.229907, -0.391777, -0.391777, 0.168875, -0.520622, 0.105094, 0.105094, 0.105094, 0.126404, 0.108369, 0.109334, 0.074275, 0.074275, 0.328303, 0.121817, 0.104862, 0.107672, 0.123926, 0.056687, 0.12174, 0.12174, 0.12174, 0.12174, 0.12174, 0.12174, 0.440793]"
Clc1nc(Cl)c2ccc(Br)n2n1,"[-0.073507, 0.425942, -0.492037, 0.309274, -0.036404, -0.003867, -0.169651, -0.176376, 0.098675, -0.04114, 0.187748, -0.364354, 0.161046, 0.174652]"
P([O-])([O-])(=O)[C@@H]([NH2+][C@H](c1ccccc1)C)c1ccccc1,"[1.293715, -0.970683, -0.970683, -0.977045, -0.166459, -0.21112, 0.148699, 0.031156, -0.137183, -0.085638, -0.098099, -0.085638, -0.137183, -0.395301, 0.090303, -0.145695, -0.094662, -0.119399, -0.094662, -0.145695, 0.098689, 0.306803, 0.306803, 0.088177, 0.110158, 0.109087, 0.105461, 0.109087, 0.110158, 0.132951, 0.132951, 0.132951, 0.106736, 0.104528, 0.105461, 0.104528, 0.106736]"
S(c1c(C(C)(C)C)cccc1)C1=C(O)CC2(OC1=O)CC[NH2+]CC2,"[-0.04704, 0.001527, 0.015928, 0.241155, -0.388778, -0.380157, -0.381532, -0.142501, -0.09383, -0.096942, -0.130609, -0.335703, 0.417998, -0.410295, -0.342528, 0.331232, -0.359476, 0.634408, -0.659474, -0.249295, 0.006485, -0.209762, 0.010128, -0.266207, 0.11662, 0.114506, 0.111612, 0.105996, 0.128792, 0.102691, 0.108167, 0.11382, 0.118545, 0.113695, 0.109138, 0.113819, 0.109272, 0.350677, 0.157487, 0.166724, 0.122092, 0.12948, 0.108941, 0.105902, 0.375967, 0.38291, 0.112273, 0.109352, 0.11984, 0.12695]"
CC(=O)N(C)Cc1cccc(NC(=O)NC(C)C(C)CO)c1,"[-0.488844, 0.590229, -0.715028, -0.112747, -0.221513, -0.077723, 0.092779, -0.180489, -0.073566, -0.216181, 0.261795, -0.4679, 0.704663, -0.702907, -0.513283, 0.19304, -0.392361, -0.029646, -0.35584, 0.108288, -0.638534, -0.263654, 0.158016, 0.158016, 0.158016, 0.112889, 0.112889, 0.112889, 0.097556, 0.097556, 0.105462, 0.109572, 0.122291, 0.36466, 0.337486, 0.044981, 0.116429, 0.116429, 0.116429, 0.066532, 0.108638, 0.108638, 0.108638, 0.05033, 0.05033, 0.427663, 0.137085]"
[NH3+]C(CO)c1cc(SC(F)(F)F)ccc1O,"[-0.479978, 0.126043, 0.059781, -0.620712, -0.084701, -0.145024, 0.050787, -0.188643, 0.7235, -0.235489, -0.235489, -0.235489, -0.092372, -0.232443, 0.30259, -0.512461, 0.396042, 0.396042, 0.396042, 0.093887, 0.091726, 0.091726, 0.445069, 0.126962, 0.124279, 0.15713, 0.481195]"
COC(=O)C1C2CCC(C2)C1NS(=O)(=O)c1c(C)nn(C)c1C,"[-0.127294, -0.261311, 0.628794, -0.599012, -0.213629, 0.016916, -0.162364, -0.155814, -0.039922, -0.201918, 0.160008, -0.571697, 1.271745, -0.674327, -0.674327, -0.385277, 0.294228, -0.397256, -0.452557, 0.189358, -0.254937, 0.234732, -0.404422, 0.111715, 0.111715, 0.111715, 0.152515, 0.06997, 0.078427, 0.078427, 0.077713, 0.077713, 0.07109, 0.094234, 0.094234, 0.037581, 0.355645, 0.139099, 0.139099, 0.139099, 0.137004, 0.137004, 0.137004, 0.143093, 0.143093, 0.143093]"
COc1ccc(OC)c2c1C(CC(=O)[O-])CN2C(C)=O,"[-0.13045, -0.219723, 0.200582, -0.224477, -0.207502, 0.151121, -0.209006, -0.135546, 0.038422, -0.108987, 0.027571, -0.316088, 0.745458, -0.870705, -0.803644, -0.052522, -0.156654, 0.612252, -0.478884, -0.694933, 0.100256, 0.100396, 0.109642, 0.126626, 0.129549, 0.103044, 0.112964, 0.10159, 0.074657, 0.116795, 0.119901, 0.091991, 0.087111, 0.145579, 0.148809, 0.164806]"
CC(C)NC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,"[-0.396806, 0.260664, -0.39441, -0.415086, 0.553264, -0.708812, -0.021341, -0.108587, -0.047996, -0.070146, -0.075245, -0.140822, 1.062686, -0.589702, -0.605077, -0.12752, -0.066831, -0.052581, -0.046592, -0.092907, 0.046681, 0.320416, -0.489831, 0.120629, 0.111145, 0.121833, 0.039976, 0.112308, 0.123585, 0.125938, 0.356061, 0.144137, 0.130083, 0.127325, 0.133015, 0.115599, 0.143154, 0.139561, 0.162234]"
Cn1ncc(SCc2ccco2)c(Cl)c1=O,"[-0.253519, 0.141214, -0.244989, 0.01059, 0.019961, -0.093567, -0.214843, 0.23176, -0.244659, -0.20466, 0.02333, -0.181676, -0.003781, -0.034676, 0.427997, -0.643444, 0.137257, 0.137257, 0.137257, 0.138924, 0.137795, 0.137795, 0.160246, 0.150049, 0.128384]"
CC1Cc2cc(S(=O)(=O)NCC([NH3+])c3ccccc3)ccc2O1,"[-0.413216, 0.274933, -0.226833, 0.009639, -0.10955, -0.166146, 1.21022, -0.653003, -0.669014, -0.533382, -0.033794, 0.133677, -0.458098, 0.028414, -0.13793, -0.094811, -0.095034, -0.091013, -0.147426, -0.054051, -0.206955, 0.251539, -0.301497, 0.126299, 0.126299, 0.126299, 0.053089, 0.116156, 0.116156, 0.138272, 0.33984, 0.098443, 0.098443, 0.098696, 0.396153, 0.396153, 0.396153, 0.122353, 0.11117, 0.10768, 0.11117, 0.122353, 0.128662, 0.153493]"
Cc1cc(Br)cc2c1OCCC(N)C2=O,"[-0.362968, 0.091028, -0.166942, 0.106342, -0.134898, -0.138863, -0.122017, 0.189445, -0.298186, 0.070404, -0.225626, 0.107987, -0.770566, 0.444566, -0.519128, 0.129411, 0.12678, 0.125885, 0.141629, 0.131511, 0.068138, 0.08382, 0.089443, 0.118459, 0.07826, 0.293479, 0.342607]"
S([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C[C@H]1O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]1O,"[-0.21416, 0.115341, -0.307739, 0.114003, 0.058314, -0.61488, 0.114003, -0.613528, 0.147586, -0.598738, -0.200131, 0.166967, -0.38942, 0.283071, -0.283496, -0.123841, 0.089382, -0.611176, 0.117894, -0.625713, 0.124931, -0.549078, 0.074373, 0.068458, 0.073558, 0.073558, 0.358919, 0.068458, 0.417448, 0.073961, 0.450653, 0.120095, 0.120095, 0.059742, 0.050254, 0.098637, 0.098637, 0.098637, 0.080364, 0.425732, 0.065233, 0.440017, 0.057138, 0.426446]"
CC12CC(CO1)C(CC#N)CC2OCc1ccccc1,"[-0.41935, 0.291842, -0.256557, -0.041272, 0.032336, -0.380944, 0.025607, -0.227302, 0.400445, -0.57491, -0.231437, 0.103375, -0.305854, 0.025257, 0.069992, -0.156445, -0.096962, -0.11619, -0.096962, -0.156445, 0.124031, 0.124031, 0.124031, 0.109939, 0.109939, 0.078677, 0.069099, 0.069099, 0.070041, 0.155361, 0.155361, 0.096134, 0.096134, 0.054553, 0.067902, 0.067902, 0.110002, 0.10664, 0.106257, 0.10664, 0.110002]"
c1ccc(C[NH+]2CCOC3CN(c4nc(C5CC5)no4)CC23)cc1,"[-0.093777, -0.093187, -0.149278, 0.062899, -0.109191, -0.022498, -0.096644, 0.038237, -0.3493, 0.148235, -0.07464, -0.130781, 0.496953, -0.634186, 0.375736, -0.084392, -0.207863, -0.207863, -0.396477, -0.127328, -0.080598, 0.036533, -0.149278, -0.093187, 0.109927, 0.110556, 0.128495, 0.144277, 0.144277, 0.320539, 0.141275, 0.141275, 0.094681, 0.094681, 0.082362, 0.102581, 0.102581, 0.119968, 0.121136, 0.121136, 0.121136, 0.121136, 0.118481, 0.118481, 0.143844, 0.128495, 0.110556]"
Cc1c(NC(=O)OC(C)(C)C)ccc(N)c1C(=O)[O-],"[-0.368322, 0.077962, 0.134507, -0.484707, 0.753922, -0.669118, -0.390763, 0.463389, -0.434675, -0.434675, -0.434675, -0.176045, -0.228757, 0.270901, -0.717584, -0.249519, 0.720425, -0.817057, -0.815665, 0.125345, 0.125345, 0.125345, 0.365536, 0.125161, 0.125161, 0.125161, 0.125161, 0.125161, 0.125161, 0.125161, 0.125161, 0.125161, 0.120568, 0.131085, 0.340392, 0.340392]"
O=C(OC(C)(C)C)N1N=N[C@H]2[C@H]3O[C@@H]([C@@H]12)C[C@@]3(OC(=O)C)C#N,"[-0.600211, 0.692972, -0.365947, 0.462561, -0.435204, -0.435204, -0.435204, -0.126014, -0.019387, -0.229747, 0.012169, 0.079052, -0.326115, 0.163259, -0.014056, -0.293027, 0.236524, -0.326343, 0.727786, -0.582049, -0.511164, 0.257863, -0.436347, 0.130313, 0.130313, 0.130313, 0.130313, 0.130313, 0.130313, 0.130313, 0.130313, 0.130313, 0.132606, 0.145226, 0.103423, 0.12264, 0.150226, 0.150226, 0.175558, 0.175558, 0.175558]"
C[NH+](C)C1(C#N)CCCOc2c1ccc(Cl)c2Cl,"[-0.264574, 0.03248, -0.264574, 0.177942, 0.2573, -0.421144, -0.213635, -0.157275, 0.069351, -0.283622, 0.180093, -0.070193, -0.101774, -0.147419, 0.111091, -0.092762, -0.007612, -0.062372, 0.161618, 0.161618, 0.161618, 0.344427, 0.161618, 0.161618, 0.161618, 0.138968, 0.138968, 0.104684, 0.104684, 0.076664, 0.076664, 0.148158, 0.155779]"
CC([NH3+])c1cc(-c2nc3ccccc3n2C)ccc1F,"[-0.40204, 0.22535, -0.482842, -0.092783, -0.128936, -0.010547, 0.290943, -0.605472, 0.156482, -0.166471, -0.114435, -0.106118, -0.181739, 0.084937, -0.034157, -0.217197, -0.084159, -0.213323, 0.265124, -0.147416, 0.129675, 0.129675, 0.129675, 0.102775, 0.400637, 0.400637, 0.400637, 0.136785, 0.124266, 0.106418, 0.110143, 0.125257, 0.125247, 0.125247, 0.125247, 0.136405, 0.156074]"
CC1CC2c3cccc(C(=O)[O-])c3C(=O)N2c2ccc(F)cc21,"[-0.357568, 0.053041, -0.213822, 0.083668, 0.054893, -0.147048, -0.059047, -0.131417, -0.030681, 0.70523, -0.812676, -0.81435, -0.131714, 0.50553, -0.605158, -0.203939, 0.124731, -0.141303, -0.233581, 0.289115, -0.172422, -0.273738, 0.025444, 0.111273, 0.111273, 0.111273, 0.06913, 0.103465, 0.103465, 0.091992, 0.127582, 0.117869, 0.122659, 0.122165, 0.149349, 0.145314]"
Cc1ccc2c(c1F)C(c1cc(Cl)c[nH]c1=O)[NH2+]CC2,"[-0.358378, 0.039932, -0.134477, -0.16849, 0.082506, -0.133149, 0.193029, -0.13625, 0.110695, -0.144344, -0.098833, 0.054517, -0.12252, 0.044705, -0.27459, 0.516018, -0.689736, -0.213598, 0.002474, -0.198499, 0.124067, 0.124067, 0.124067, 0.121044, 0.119413, 0.118491, 0.152879, 0.163676, 0.388114, 0.365537, 0.365537, 0.116297, 0.116297, 0.114752, 0.114752]"
Cc1ccc2oc(-c3nccn3CC3(CO)CCOCC3)c(C)c2c1,"[-0.369737, 0.140222, -0.158942, -0.199316, 0.192294, -0.192661, 0.06307, 0.213299, -0.511845, -0.043071, -0.116066, 0.024487, -0.10269, 0.088462, 0.06788, -0.601636, -0.229059, 0.079699, -0.373126, 0.079699, -0.229059, 0.030424, -0.342394, -0.054733, -0.190817, 0.11598, 0.11598, 0.11598, 0.112188, 0.142275, 0.127082, 0.152084, 0.096979, 0.096979, 0.061703, 0.061703, 0.406708, 0.102041, 0.102041, 0.059963, 0.059963, 0.059963, 0.059963, 0.102041, 0.102041, 0.120765, 0.120765, 0.120765, 0.119661]"
O=C([O-])CC(C(=O)[O-])C1Cc2cccc3cccc1c23,"[-0.87192, 0.743276, -0.813799, -0.300972, -0.113543, 0.706629, -0.823166, -0.841228, -0.00483, -0.202917, 0.089405, -0.175193, -0.095298, -0.172141, 0.077226, -0.172141, -0.096595, -0.16428, 0.05373, -0.036765, 0.107531, 0.107531, 0.076974, 0.071081, 0.097751, 0.097751, 0.111543, 0.103522, 0.111147, 0.111147, 0.10496, 0.113582]"
Clc1ccc(NC=C2SC(=O)C=C2OC)cc1,"[-0.156744, 0.132263, -0.14159, -0.181192, 0.207731, -0.264065, 0.088712, -0.179828, -0.162157, 0.461169, -0.595494, -0.452831, 0.306887, -0.174916, -0.129636, -0.17313, -0.149738, 0.135967, 0.146928, 0.338266, 0.136637, 0.178018, 0.113182, 0.118037, 0.1135, 0.143963, 0.140063]"
CN1CC(C[NH+]2CC[NH2+]CC2)c2cccc(F)c21,"[-0.228274, -0.15047, -0.065443, -0.043348, -0.091528, -0.002807, -0.081296, -0.041461, -0.203697, -0.041461, -0.081296, 0.020767, -0.165305, -0.098209, -0.236474, 0.206275, -0.151574, 0.002708, 0.102868, 0.102868, 0.102868, 0.088461, 0.088461, 0.102508, 0.126106, 0.126106, 0.321573, 0.148142, 0.148142, 0.136484, 0.136484, 0.384103, 0.384103, 0.136484, 0.136484, 0.148142, 0.148142, 0.128353, 0.11101, 0.145002]"
Cc1ccc(I)c2oc(C[NH3+])c(C)c12,"[-0.367808, 0.146916, -0.173186, -0.120284, -0.055495, -0.074187, 0.166823, -0.205182, 0.126323, -0.008791, -0.422081, -0.006589, -0.339534, -0.101548, 0.122139, 0.122139, 0.122139, 0.115271, 0.123808, 0.132954, 0.132954, 0.396755, 0.396755, 0.396755, 0.124319, 0.124319, 0.124319]"
CCCCC1CCC(C([NH3+])c2cnc3cccc(C)n23)CC1,"[-0.330553, -0.071767, -0.126639, -0.167153, 0.030876, -0.154425, -0.160774, -0.033728, 0.107158, -0.455696, 0.010931, -0.018775, -0.574376, 0.30714, -0.210297, -0.048756, -0.228802, 0.251421, -0.414967, -0.055429, -0.160774, -0.154425, 0.095577, 0.095577, 0.095577, 0.060759, 0.060759, 0.06537, 0.06537, 0.067785, 0.067785, 0.048876, 0.074034, 0.074034, 0.077996, 0.077996, 0.077126, 0.08971, 0.389133, 0.389133, 0.389133, 0.14498, 0.148267, 0.12026, 0.139078, 0.147145, 0.147145, 0.147145, 0.077996, 0.077996, 0.074034, 0.074034]"
Cc1ccc(C(=O)N(C)Cc2nnnn2C)cc1C,"[-0.369924, 0.105331, -0.154121, -0.128888, -0.049652, 0.505137, -0.66822, -0.081957, -0.237273, -0.115727, 0.248486, -0.34882, -0.136756, -0.186924, 0.159062, -0.267276, -0.183932, 0.110783, -0.369379, 0.119819, 0.119819, 0.119819, 0.114597, 0.118413, 0.120286, 0.120286, 0.120286, 0.141351, 0.141351, 0.151824, 0.151824, 0.151824, 0.116243, 0.12077, 0.12077, 0.12077]"
OCc1nnsc1N1CCC(c2ccccc2)CC1,"[-0.624358, 0.091145, -0.002174, -0.183781, -0.297247, 0.077711, 0.084937, -0.070212, -0.028772, -0.186967, -0.00646, 0.076959, -0.157417, -0.097478, -0.120118, -0.097478, -0.157417, -0.186967, -0.028772, 0.442286, 0.070017, 0.070017, 0.09095, 0.09095, 0.092582, 0.092582, 0.06342, 0.108891, 0.105748, 0.105718, 0.105748, 0.108891, 0.092582, 0.092582, 0.09095, 0.09095]"
S1(=O)(=O)C(C)(C)C[NH+](Cc2cnn(C)c2)CC1,"[1.111518, -0.660141, -0.653429, 0.074258, -0.395234, -0.378921, -0.121566, -0.009105, -0.080414, -0.05648, -0.038225, -0.43808, 0.24358, -0.267095, -0.133564, -0.031828, -0.360014, 0.150219, 0.134957, 0.132315, 0.147619, 0.128497, 0.135027, 0.144461, 0.173252, 0.320589, 0.155246, 0.147122, 0.151134, 0.129001, 0.128314, 0.146225, 0.182393, 0.132744, 0.137288, 0.197458, 0.22088]"
Cc1cccc2c1N1C(=O)c3c(C(=O)[O-])cccc3C1CC2C,"[-0.359587, 0.081647, -0.170423, -0.124519, -0.156264, -0.017181, 0.093605, -0.19348, 0.498813, -0.569701, -0.132377, -0.026045, 0.705521, -0.811641, -0.819228, -0.135115, -0.060447, -0.146016, 0.049216, 0.08657, -0.214231, 0.055356, -0.359057, 0.11521, 0.11521, 0.11521, 0.111798, 0.107096, 0.114067, 0.121625, 0.116566, 0.124465, 0.089144, 0.102622, 0.102622, 0.062485, 0.10882, 0.10882, 0.10882]"
CCOC(=O)n1c(=O)n(C(=O)OCC)c2ccccc12,"[-0.376473, 0.126498, -0.280562, 0.738804, -0.618283, -0.273692, 0.661335, -0.585191, -0.272945, 0.737565, -0.626978, -0.273253, 0.122843, -0.364419, 0.119325, -0.168539, -0.091822, -0.091141, -0.164868, 0.114912, 0.123391, 0.123391, 0.123391, 0.082191, 0.082191, 0.082191, 0.082191, 0.123391, 0.123391, 0.123391, 0.131484, 0.117404, 0.117404, 0.131484]"
COc1cc(N(C(=O)[O-])C(C)(C)C)cc(O)c1OC,"[-0.131245, -0.210691, 0.192467, -0.352836, 0.25436, -0.334578, 0.800113, -0.830835, -0.883137, 0.382068, -0.40867, -0.40867, -0.40867, -0.336592, 0.245673, -0.538803, -0.0214, -0.250326, -0.134316, 0.10911, 0.10911, 0.10911, 0.127115, 0.11338, 0.11338, 0.11338, 0.11338, 0.11338, 0.11338, 0.11338, 0.11338, 0.11338, 0.148184, 0.449008, 0.101342, 0.101342, 0.101342]"
C[NH+]1CCC(O)C(C(=O)N2CCN(c3nc4ccccc4o3)CC2)C1,"[-0.240093, 0.03275, -0.027401, -0.240906, 0.255997, -0.626153, -0.200448, 0.519621, -0.659492, -0.155015, -0.050195, -0.033062, -0.178947, 0.504059, -0.631637, 0.154372, -0.174045, -0.115558, -0.110621, -0.197474, 0.168998, -0.244871, -0.033062, -0.050195, -0.042245, 0.143465, 0.143465, 0.143465, 0.341563, 0.115003, 0.115003, 0.122498, 0.122498, 0.041475, 0.441685, 0.137783, 0.101266, 0.101266, 0.097561, 0.097561, 0.128922, 0.110258, 0.110186, 0.144357, 0.097561, 0.097561, 0.101266, 0.101266, 0.109343, 0.109343]"
N#Cc1c(NC(=O)c2ccc(Cl)cc2)oc2cccnc12,"[-0.521746, 0.368091, -0.24577, 0.42944, -0.416603, 0.584409, -0.574812, -0.079993, -0.080543, -0.150401, 0.173275, -0.132161, -0.155964, -0.067928, -0.188256, 0.160856, -0.12246, -0.14007, 0.088921, -0.415637, 0.155108, 0.36301, 0.145246, 0.145067, 0.146474, 0.130274, 0.163727, 0.135692, 0.102751]"
FC(F)(F)c1ccc([C@H](O)[C@@H]([N@@H+](C(CC)(C)C)C)C)cc1,"[-0.259114, 0.76539, -0.263055, -0.254281, -0.145642, -0.083173, -0.128503, 0.047441, 0.162716, -0.595355, 0.104837, -0.064449, 0.311268, -0.167595, -0.311531, -0.43217, -0.421513, -0.230758, -0.397387, -0.118137, -0.084444, 0.128361, 0.126984, 0.072472, 0.433537, 0.095398, 0.325666, 0.092681, 0.094866, 0.112593, 0.107743, 0.106759, 0.146595, 0.132158, 0.132816, 0.136358, 0.142859, 0.125041, 0.131746, 0.139182, 0.136227, 0.139828, 0.126808, 0.12864, 0.120695, 0.129443]"
Fc1cc2c(cc1)C(CC([O-])=O)(C)c1[nH]c(=O)c(=O)[nH]c1-2,"[-0.171071, 0.297972, -0.279163, 0.023042, -0.012639, -0.088637, -0.246901, 0.146709, -0.325179, 0.750007, -0.841777, -0.825492, -0.380131, 0.070243, -0.302414, 0.451685, -0.638439, 0.452212, -0.653356, -0.304775, 0.066291, 0.166648, 0.117673, 0.145038, 0.112628, 0.118304, 0.123308, 0.122496, 0.125773, 0.385785, 0.39416]"
COc1cccc(Oc2cccc(F)c2C(C)O)c1,"[-0.128145, -0.246233, 0.28705, -0.276925, -0.033247, -0.263784, 0.290798, -0.252462, 0.237786, -0.231467, -0.044876, -0.260289, 0.27784, -0.15961, -0.198576, 0.31486, -0.413912, -0.658082, -0.348921, 0.10611, 0.10611, 0.10611, 0.128842, 0.112518, 0.128524, 0.133974, 0.119421, 0.146079, 0.047676, 0.126235, 0.126235, 0.126235, 0.435206, 0.158919]"
Cc1ccc(C(C)C)cc1C(O)C(=O)N1CC[NH2+]CC1,"[-0.376122, 0.104068, -0.158506, -0.142205, 0.071563, 0.091309, -0.362272, -0.362272, -0.205849, -0.029707, 0.119203, -0.578627, 0.455636, -0.637719, -0.145466, -0.069539, -0.032897, -0.179376, -0.032897, -0.069539, 0.121507, 0.121507, 0.121507, 0.109102, 0.105418, 0.053781, 0.105079, 0.105079, 0.105079, 0.105079, 0.105079, 0.105079, 0.116703, 0.09853, 0.425358, 0.106993, 0.106993, 0.119077, 0.119077, 0.366521, 0.366521, 0.119077, 0.119077, 0.106993, 0.106993]"
Clc1c(O)c2c(cc1O)C(=O)c1c(c(O)cc(C([O-])=O)c1)C2=O,"[-0.065612, -0.089121, 0.308688, -0.496845, -0.214764, 0.00091, -0.243844, 0.323435, -0.502607, 0.431654, -0.523284, -0.026266, -0.18745, 0.349918, -0.513711, -0.1898, -0.008934, 0.692652, -0.801249, -0.811882, -0.111733, 0.422419, -0.465105, 0.419345, 0.159992, 0.475895, 0.414181, 0.144707, 0.10841]"
Cc1csc(=O)n1-c1cccc(C(F)(F)F)c1,"[-0.393656, 0.240883, -0.317543, 0.002667, 0.458555, -0.599834, -0.182447, 0.200248, -0.144745, -0.063589, -0.091638, -0.117307, 0.763024, -0.254899, -0.254899, -0.254899, -0.162549, 0.140188, 0.140188, 0.140188, 0.194754, 0.142851, 0.126877, 0.134822, 0.152761]"
Cc1cc(C)c(C(C)[NH+]2CC[NH+](CC[NH3+])CC2)c(C)c1,"[-0.375782, 0.179545, -0.236138, 0.131475, -0.380269, -0.127865, 0.129725, -0.393169, -0.04299, -0.076486, -0.082418, 0.000779, -0.093856, 0.013153, -0.439649, -0.082418, -0.076486, 0.131475, -0.380269, -0.236138, 0.120683, 0.120683, 0.120683, 0.113987, 0.127634, 0.127634, 0.127634, 0.108805, 0.134738, 0.134738, 0.134738, 0.278416, 0.149438, 0.149438, 0.154757, 0.154757, 0.334342, 0.142994, 0.142994, 0.121195, 0.121195, 0.403671, 0.403671, 0.403671, 0.154757, 0.154757, 0.149438, 0.149438, 0.127634, 0.127634, 0.127634, 0.113987]"
CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1c1cccc(F)c1,"[-0.431133, 0.452615, -0.431133, -0.431133, -0.351011, 0.693737, -0.671237, -0.241722, -0.0238, -0.139314, -0.207342, 0.238183, -0.19185, -0.265937, 0.620331, -0.728878, -0.447865, 0.007483, 0.086901, -0.166843, -0.052203, -0.242701, 0.30529, -0.171568, -0.286113, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.125257, 0.083691, 0.083691, 0.083544, 0.083544, 0.094812, 0.094812, 0.097445, 0.097445, 0.128586, 0.128586, 0.371321, 0.084324, 0.109887, 0.111358, 0.145695, 0.151193]"
[O-]C(=O)/C(c1ccccc1)=C1/OC(=O)C(c2ccccc2)=C1O,"[-0.784006, 0.708675, -0.80091, -0.119573, 0.084833, -0.130978, -0.093292, -0.096886, -0.094124, -0.137133, 0.098751, -0.311824, 0.598245, -0.601983, -0.285054, 0.11102, -0.15704, -0.09046, -0.101588, -0.093385, -0.142437, 0.274715, -0.416986, 0.11065, 0.112051, 0.108959, 0.111926, 0.119702, 0.123868, 0.111407, 0.109058, 0.112083, 0.113043, 0.448669]"
COc1ccc(OC)c(-c2nc3cccc(C)n3c2C(C)C#N)c1,"[-0.129679, -0.257278, 0.240639, -0.20787, -0.20596, 0.194269, -0.228051, -0.130757, -0.044091, 0.139014, -0.603563, 0.312795, -0.212119, -0.053497, -0.233681, 0.255312, -0.415644, -0.052459, -0.006465, 0.010456, -0.362504, 0.342322, -0.527693, -0.231525, 0.104915, 0.104915, 0.104915, 0.134333, 0.135425, 0.105948, 0.105948, 0.105948, 0.148286, 0.1241, 0.139964, 0.140705, 0.140705, 0.140705, 0.14429, 0.1295, 0.1295, 0.1295, 0.138425]"
C[NH+](C)CCn1cccc1C([NH3+])Cc1ccc(O)cc1,"[-0.246872, 0.076342, -0.253725, -0.063137, -0.091124, 0.024217, -0.109743, -0.226184, -0.246032, 0.021062, 0.147134, -0.46537, -0.230181, 0.060821, -0.124737, -0.231303, 0.33007, -0.57729, -0.251304, -0.128699, 0.147825, 0.147825, 0.147825, 0.338234, 0.147825, 0.147825, 0.147825, 0.119454, 0.119454, 0.125777, 0.125777, 0.140173, 0.132484, 0.142049, 0.088684, 0.390063, 0.390063, 0.390063, 0.111646, 0.111646, 0.118288, 0.13538, 0.4662, 0.13538, 0.118288]"
CC(CC#N)OC(=O)c1ccc(N2CC[NH+](C(C)C)CC2)cc1,"[-0.413543, 0.273007, -0.262889, 0.404783, -0.560801, -0.302633, 0.601513, -0.639568, -0.135538, -0.064673, -0.213804, 0.20941, -0.150754, -0.056581, -0.072748, -0.012043, 0.202414, -0.405643, -0.405643, -0.072748, -0.056581, -0.213804, -0.064673, 0.130481, 0.130481, 0.130481, 0.057746, 0.172839, 0.172839, 0.115266, 0.128478, 0.1004, 0.1004, 0.130707, 0.130707, 0.332143, 0.082672, 0.131991, 0.131991, 0.131991, 0.131991, 0.131991, 0.131991, 0.130707, 0.130707, 0.1004, 0.1004, 0.128478, 0.115266]"
C[NH2+]Cc1nc2c(c(C(=O)[O-])c1Cl)COCC2,"[-0.199929, -0.118913, -0.081342, 0.179217, -0.401191, 0.236945, -0.033985, -0.08905, 0.70132, -0.782693, -0.79355, 0.029559, -0.074568, 0.040075, -0.340377, 0.073136, -0.248677, 0.13393, 0.13393, 0.13393, 0.34812, 0.34812, 0.133683, 0.133683, 0.081936, 0.081936, 0.07269, 0.07269, 0.114689, 0.114689]"
CSc1ccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)cc1,"[-0.351612, -0.082955, 0.05244, -0.12086, -0.159861, 0.168311, -0.106296, -0.056913, -0.113209, 0.293151, -0.437464, 1.04807, -0.659614, -0.65546, 0.16058, -0.385842, -0.39402, -0.392198, -0.173283, -0.12494, 0.141106, 0.164216, 0.138152, 0.131656, 0.119908, 0.335897, 0.130028, 0.128152, 0.15301, 0.115961, 0.146859, 0.130244, 0.128381, 0.144362, 0.10949, 0.151221, 0.123334]"
Brc1ccsc1C1C[NH2+]CCCO1,"[-0.093355, 0.04527, -0.161668, -0.167221, 0.09992, -0.101889, 0.146047, -0.075339, -0.2015, 0.012375, -0.208424, 0.068292, -0.34044, 0.147414, 0.176868, 0.090197, 0.123216, 0.123216, 0.374032, 0.374032, 0.105245, 0.105245, 0.11032, 0.11032, 0.068914, 0.068914]"
Nc1cccc2c(Br)ncc(Br)c12,"[-0.686472, 0.279192, -0.216517, -0.051119, -0.178267, 0.014019, 0.231648, -0.126001, -0.382859, 0.020764, 0.043258, -0.10531, -0.035262, 0.354147, 0.354147, 0.13911, 0.11776, 0.108564, 0.119198]"
Cn1cc(C2CC(=O)NC23CC[NH+](CC2CCOC2)CC3)cn1,"[-0.256087, 0.216857, -0.142302, -0.030049, -0.043552, -0.30525, 0.625196, -0.73368, -0.451522, 0.244784, -0.241132, -0.027883, -0.01002, -0.096588, -0.015072, -0.180281, 0.079163, -0.367119, 0.0327, -0.027883, -0.241132, -0.049567, -0.439758, 0.131643, 0.131643, 0.131643, 0.16462, 0.09126, 0.136748, 0.136748, 0.370171, 0.113942, 0.113942, 0.121966, 0.121966, 0.325987, 0.123487, 0.123487, 0.077053, 0.094751, 0.094751, 0.05692, 0.05692, 0.067714, 0.067714, 0.121966, 0.121966, 0.113942, 0.113942, 0.133281]"
C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C1,"[-0.342429, -0.018743, -0.182543, -0.008008, 0.688774, -0.811429, -0.801283, -0.174182, -0.140249, -0.032298, 0.002922, -0.069099, -0.071191, -0.224556, 0.044871, 0.581002, -0.691255, -0.722527, -0.155598, 0.167655, 0.212, -0.385393, -0.385393, -0.385393, -0.085566, 0.137563, 0.137563, 0.091362, 0.100029, 0.100029, 0.093456, 0.093456, 0.097101, 0.097101, 0.10714, 0.10714, 0.288923, 0.138492, 0.138492, 0.187195, 0.397752, 0.397752, 0.117767, 0.117767, 0.117767, 0.117767, 0.117767, 0.117767, 0.117767, 0.117767, 0.117767, 0.109733, 0.109733]"
CCOC(=O)C1=C(Cn2nnc(-c3cccc(F)c3)n2)NC(=O)NC1,"[-0.37178, 0.126772, -0.29308, 0.596704, -0.612504, -0.263381, 0.272333, -0.166295, 0.270639, -0.136768, -0.30218, 0.271663, 0.050174, -0.14059, -0.051416, -0.218736, 0.308109, -0.16491, -0.249481, -0.343399, -0.431488, 0.72463, -0.74548, -0.427116, 0.053834, 0.118741, 0.118741, 0.118741, 0.070389, 0.070389, 0.163875, 0.163875, 0.117112, 0.123558, 0.149951, 0.15045, 0.345489, 0.382241, 0.075096, 0.075096]"
O=C([O-])Cc1cc2cccc(Br)c2s1,"[-0.840018, 0.757821, -0.831092, -0.309915, 0.099518, -0.24421, 0.086615, -0.138906, -0.083688, -0.151598, 0.070858, -0.120596, -0.051159, -0.02346, 0.131174, 0.131174, 0.151085, 0.120874, 0.112991, 0.132532]"
CCC(C)NC(=O)Cn1nnc(C(=O)[O-])c1C(C)C,"[-0.326747, -0.133649, 0.202, -0.39602, -0.416934, 0.578483, -0.681138, -0.191237, 0.137341, -0.152134, -0.325866, -0.066564, 0.695639, -0.784535, -0.82743, 0.096476, 0.076425, -0.364005, -0.364005, 0.107067, 0.107067, 0.107067, 0.078963, 0.078963, 0.028231, 0.11841, 0.11841, 0.11841, 0.33465, 0.150068, 0.150068, 0.077495, 0.111505, 0.111505, 0.111505, 0.111505, 0.111505, 0.111505]"
CCOC(=O)[C@@]12CC=CCN(C(=O)c3cccnc3)[C@@H]1CCC2,"[-0.370065, 0.119626, -0.274945, 0.594603, -0.603788, -0.026791, -0.162804, -0.074929, -0.159207, -0.022853, -0.177046, 0.495133, -0.599659, -0.080625, -0.05547, -0.130432, 0.10526, -0.411337, 0.080564, 0.093591, -0.182524, -0.118368, -0.173534, 0.119992, 0.119992, 0.119992, 0.075089, 0.075089, 0.097779, 0.097779, 0.103473, 0.105705, 0.098561, 0.098561, 0.135674, 0.134674, 0.095956, 0.102008, 0.057302, 0.090936, 0.090936, 0.072619, 0.072619, 0.085431, 0.085431]"
CCc1cc(=O)[nH]c(NS(=O)(=O)c2ccc(Cl)cc2)n1,"[-0.320262, -0.144813, 0.354311, -0.436503, 0.622664, -0.72378, -0.432324, 0.608548, -0.575611, 1.228698, -0.612435, -0.612567, -0.142062, -0.041097, -0.148482, 0.18731, -0.115578, -0.146397, -0.042024, -0.586723, 0.110157, 0.107108, 0.106352, 0.102053, 0.101683, 0.154892, 0.393917, 0.393922, 0.148268, 0.156827, 0.156304, 0.147645]"
COC(=O)C1(O)c2cccc(Cl)c2C(=O)N1C,"[-0.131515, -0.216222, 0.516187, -0.533253, 0.266137, -0.584882, -0.007467, -0.116615, -0.038091, -0.162084, 0.165901, -0.106517, -0.144788, 0.527923, -0.623769, -0.195442, -0.190704, 0.120915, 0.120915, 0.120915, 0.444776, 0.134662, 0.128174, 0.148375, 0.118823, 0.118823, 0.118823]"
CC(C)(C)NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1,"[-0.41734, 0.399852, -0.41734, -0.41734, -0.465703, 0.616728, -0.730193, -0.321118, 0.150892, -0.074016, -0.27833, 0.710653, -0.666426, -0.35352, 0.457032, -0.434424, -0.434424, -0.434424, -0.074016, 0.120942, 0.120942, 0.120942, 0.120942, 0.120942, 0.120942, 0.120942, 0.120942, 0.120942, 0.347531, 0.155274, 0.111777, 0.111777, 0.12723, 0.12723, 0.12723, 0.12723, 0.12723, 0.12723, 0.12723, 0.12723, 0.12723, 0.111777, 0.111777]"
Br/C=C/c1c(=O)[nH]c(=O)n([C@@H]2O[C@@](CO)(C)[C@@H](O)C2)c1,"[-0.139165, -0.090661, -0.109631, -0.139477, 0.576756, -0.614063, -0.470526, 0.665813, -0.65332, -0.18683, 0.315706, -0.345649, 0.23282, 0.027957, -0.59405, -0.423915, 0.203508, -0.619581, -0.306456, 0.06054, 0.140672, 0.140252, 0.402072, 0.068052, 0.072799, 0.072799, 0.420399, 0.128356, 0.128356, 0.128356, 0.079014, 0.430484, 0.128787, 0.128787, 0.141039]"
COc1cc(OC)c(N(C)CC(=O)[O-])c(OC)c1,"[-0.120013, -0.246147, 0.309635, -0.415965, 0.233286, -0.203445, -0.128288, -0.092512, -0.109205, -0.227097, -0.181956, 0.724499, -0.824303, -0.847339, 0.233286, -0.203445, -0.128288, -0.415965, 0.105054, 0.105054, 0.105054, 0.13964, 0.100859, 0.100859, 0.100859, 0.090664, 0.090664, 0.090664, 0.085839, 0.085839, 0.100859, 0.100859, 0.100859, 0.13964]"
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CNC(=O)C31C,"[-0.12703, -0.270499, 0.235529, -0.248559, -0.168811, 0.14614, -0.324563, 0.08947, -0.093347, -0.018864, -0.280834, -0.1522, -0.001876, -0.191812, 0.523717, -0.676712, -0.110666, -0.376912, 0.508349, -0.630797, 0.123307, -0.405113, 0.103466, 0.103466, 0.103466, 0.122915, 0.130224, 0.338006, 0.132801, 0.099584, 0.099584, 0.080445, 0.080445, 0.127399, 0.127399, 0.389221, 0.137889, 0.137889, 0.137889]"
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]"
Cn1c(NC2c3ccccc3CCC2(C)C)c(C#N)c(=O)n(C)c1=O,"[-0.213098, -0.145029, 0.380935, -0.363594, 0.067039, -0.01084, -0.141192, -0.103703, -0.102424, -0.15612, 0.074029, -0.165521, -0.169784, 0.187776, -0.396433, -0.396433, -0.346791, 0.360067, -0.536563, 0.534629, -0.62201, -0.16918, -0.208038, 0.608718, -0.605336, 0.139357, 0.139357, 0.139357, 0.300025, 0.068334, 0.092291, 0.108804, 0.105053, 0.111576, 0.09085, 0.09085, 0.083843, 0.083843, 0.11609, 0.11609, 0.11609, 0.11609, 0.11609, 0.11609, 0.129605, 0.129605, 0.129605]"
COc1c(C)cc(Cl)c(C)c1C[NH+]1CC[NH2+]CC1,"[-0.130584, -0.252516, 0.133349, 0.078013, -0.359705, -0.199198, 0.08312, -0.12932, 0.072026, -0.372103, -0.088235, -0.08607, -0.003357, -0.085201, -0.042819, -0.200921, -0.042819, -0.085201, 0.104088, 0.104088, 0.104088, 0.125467, 0.125467, 0.125467, 0.138493, 0.130363, 0.130363, 0.130363, 0.136988, 0.136988, 0.311534, 0.146334, 0.146334, 0.138787, 0.138787, 0.383651, 0.383651, 0.138787, 0.138787, 0.146334, 0.146334]"
COC(=O)C1CC(C(=O)[O-])C(c2cccc(F)c2F)[NH+]1C,"[-0.137108, -0.221146, 0.589458, -0.559728, -0.025629, -0.19323, -0.160012, 0.707569, -0.809097, -0.794626, 0.066727, -0.064527, -0.129903, -0.073991, -0.19513, 0.182834, -0.137195, 0.136939, -0.12111, 0.029532, -0.254053, 0.119263, 0.119263, 0.119263, 0.159463, 0.111063, 0.111063, 0.132995, 0.089913, 0.135542, 0.124429, 0.157658, 0.332981, 0.150177, 0.150177, 0.150177]"
CCOC1CC([NH3+])C12CCN(C(=O)OC(C)(C)C)CC2,"[-0.3625, 0.114663, -0.310406, 0.153077, -0.280498, 0.142979, -0.45961, 0.046207, -0.208456, -0.017658, -0.255058, 0.673294, -0.630761, -0.353186, 0.456549, -0.432533, -0.432533, -0.432533, -0.017658, -0.208456, 0.112749, 0.112749, 0.112749, 0.048641, 0.048641, 0.045083, 0.11997, 0.11997, 0.072532, 0.380518, 0.380518, 0.380518, 0.097944, 0.097944, 0.086342, 0.086342, 0.127033, 0.127033, 0.127033, 0.127033, 0.127033, 0.127033, 0.127033, 0.127033, 0.127033, 0.086342, 0.086342, 0.097944, 0.097944]"
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCOCC1,"[-0.416196, 0.303454, 0.12358, -0.433649, 0.40316, -0.021495, -0.100347, -0.091681, -0.070085, -0.091014, -0.094058, -0.150235, -0.010361, 1.105727, -0.565617, -0.563303, -0.272788, -0.066103, 0.048144, -0.342047, 0.04659, -0.059251, 0.113963, 0.121938, 0.118443, 0.121938, 0.113963, 0.101762, 0.101762, 0.080071, 0.080071, 0.080071, 0.080071, 0.101762, 0.101762]"
O=C1Nc2ccccc2N(C2CC2)c2ccccc21,"[-0.701575, 0.576327, -0.394172, 0.147906, -0.185475, -0.106133, -0.104338, -0.174971, 0.094858, -0.202517, 0.086531, -0.247521, -0.247521, 0.177031, -0.189729, -0.053257, -0.125095, -0.079551, -0.147098, 0.36422, 0.133912, 0.109431, 0.111059, 0.121851, 0.072494, 0.123025, 0.123025, 0.123025, 0.123025, 0.127991, 0.114866, 0.115149, 0.113228]"
N#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1C#N,"[-0.417905, 0.309246, -0.088179, 0.488442, -0.796332, -0.422427, 0.257519, 0.022118, -0.102758, -0.079468, -0.118497, 0.760209, -0.255114, -0.255114, -0.255114, -0.079468, -0.102758, -0.048029, 0.299405, -0.416207, 0.084803, 0.278873, -0.370332, 0.37946, 0.37946, 0.136003, 0.138081, 0.138081, 0.136003]"
CC(Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc(N)n1,"[-0.357349, 0.016587, -0.106117, 0.157989, -0.312523, 0.103573, -0.181514, 0.776349, -0.255078, -0.255078, -0.255078, -0.086449, 0.07011, -0.075036, 0.307126, -0.298201, 0.190841, -0.55837, 0.622453, -0.690404, -0.570906, 0.12309, 0.12309, 0.12309, 0.08177, 0.12022, 0.171985, 0.142748, 0.100673, 0.385205, 0.385205]"
O=C1N(C)C2=N[C@H]3[C@@H](N2c2n(Cc4ccccc4)ncc21)CCC3,"[-0.634364, 0.534345, -0.133802, -0.206674, 0.429703, -0.6168, 0.146708, 0.091455, -0.185341, 0.231054, 0.098248, -0.081859, 0.070743, -0.150093, -0.089166, -0.098627, -0.089166, -0.150093, -0.375061, 0.035057, -0.282346, -0.188554, -0.112245, -0.172126, 0.122212, 0.122212, 0.122212, 0.063115, 0.079142, 0.110047, 0.110047, 0.108958, 0.108514, 0.106308, 0.108514, 0.108958, 0.150543, 0.091777, 0.091777, 0.077532, 0.077532, 0.084802, 0.084802]"
CC(C)c1c(OC(=O)C(C)(C)C)cn2ncnc(Cl)c12,"[-0.358567, 0.115184, -0.358567, -0.090154, 0.167146, -0.238164, 0.593274, -0.546016, 0.141533, -0.379562, -0.379562, -0.379562, -0.188516, 0.234337, -0.34244, 0.225773, -0.478594, 0.297799, -0.056006, -0.058596, 0.106895, 0.106895, 0.106895, 0.048763, 0.106895, 0.106895, 0.106895, 0.119815, 0.119815, 0.119815, 0.119815, 0.119815, 0.119815, 0.119815, 0.119815, 0.119815, 0.18295, 0.12784]"
Cc1[nH+]ccn1Cc1cccc(CNC(=O)C(C)(CO)CO)c1,"[-0.447159, 0.368169, -0.254552, -0.033679, -0.112311, 0.000653, -0.080362, 0.077875, -0.157877, -0.077053, -0.151997, 0.087071, -0.009563, -0.398782, 0.542965, -0.648097, -0.015219, -0.37202, 0.08237, -0.586434, 0.08237, -0.586434, -0.208949, 0.167905, 0.167905, 0.167905, 0.394589, 0.172792, 0.195829, 0.133052, 0.133052, 0.120065, 0.110409, 0.114698, 0.093297, 0.093297, 0.298394, 0.1153, 0.1153, 0.1153, 0.063024, 0.063024, 0.405703, 0.063024, 0.063024, 0.405703, 0.126419]"
Cc1cc(F)cc2c(=O)c(C(=O)NC3CC(C)OC(C)C3)c[nH]c12,"[-0.380543, 0.116256, -0.26476, 0.302567, -0.160756, -0.246157, -0.077334, 0.415135, -0.601631, -0.288025, 0.572939, -0.715079, -0.418462, 0.182153, -0.266898, 0.252836, -0.400774, -0.396632, 0.253671, -0.40238, -0.266874, 0.138107, -0.233876, 0.124162, 0.134402, 0.134044, 0.135348, 0.163013, 0.146055, 0.304191, 0.054718, 0.102997, 0.104251, 0.033013, 0.11515, 0.12324, 0.117352, 0.032573, 0.118045, 0.122932, 0.116042, 0.105107, 0.104052, 0.129914, 0.365917]"
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]"
O=C(C(c1ccccc1)n1cccc1)N1CCn2c1nc1ccccc21,"[-0.57955, 0.518825, -0.063429, 0.049914, -0.13802, -0.085458, -0.095773, -0.085458, -0.13802, 0.024186, -0.108759, -0.236569, -0.236569, -0.108759, -0.201995, -0.030168, -0.018677, -0.103082, 0.422656, -0.618058, 0.162157, -0.171695, -0.116423, -0.10637, -0.183257, 0.094313, 0.142841, 0.118735, 0.11109, 0.108505, 0.11109, 0.118735, 0.133189, 0.135494, 0.135494, 0.133189, 0.109685, 0.109685, 0.106037, 0.106037, 0.12695, 0.107794, 0.109484, 0.130004]"
CC1=C(C(C)(O)C(C)(O)C2=C(C)C(C)(C)OC2=O)C(=O)OC1(C)C,"[-0.372217, 0.132249, -0.241146, 0.313418, -0.413442, -0.60894, 0.313418, -0.413442, -0.60894, -0.241146, 0.132249, -0.372217, 0.3439, -0.419868, -0.419868, -0.354964, 0.593646, -0.586812, 0.593646, -0.586812, -0.354964, 0.3439, -0.419868, -0.419868, 0.145036, 0.145036, 0.145036, 0.131558, 0.131558, 0.131558, 0.37727, 0.131558, 0.131558, 0.131558, 0.37727, 0.145036, 0.145036, 0.145036, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831, 0.137831]"
Cc1cc(C)c2c(c1)OCC(O)C2[NH+]1CCc2ccccc2C1,"[-0.374606, 0.198895, -0.258542, 0.157365, -0.37986, -0.171366, 0.235545, -0.289529, -0.279256, -0.012075, 0.181018, -0.623314, 0.026375, -0.029856, -0.035127, -0.185208, 0.058004, -0.149904, -0.100685, -0.104905, -0.146199, 0.028174, -0.085484, 0.122224, 0.122224, 0.122224, 0.117104, 0.126437, 0.126437, 0.126437, 0.139905, 0.094061, 0.094061, 0.081826, 0.44771, 0.121454, 0.305696, 0.118802, 0.118802, 0.113793, 0.113793, 0.112165, 0.108935, 0.10843, 0.119921, 0.139051, 0.139051]"
COC(=O)C(NC(=O)OCc1ccccc1)c1ccc(C)o1,"[-0.128803, -0.242131, 0.590536, -0.572082, -0.023353, -0.468721, 0.750241, -0.686761, -0.324253, 0.034308, 0.063721, -0.148068, -0.095248, -0.102615, -0.095248, -0.148068, 0.151601, -0.230122, -0.277434, 0.283522, -0.410319, -0.214441, 0.116023, 0.116023, 0.116023, 0.128624, 0.359459, 0.084833, 0.084833, 0.115166, 0.108332, 0.107314, 0.108332, 0.115166, 0.166056, 0.154748, 0.137602, 0.137602, 0.137602]"
CCOC(=O)c1ncn2c(N)c(C(=O)C(C)(C)C)nnc12,"[-0.364681, 0.128488, -0.293378, 0.603191, -0.636618, -0.068894, -0.402148, 0.141777, -0.088057, 0.413605, -0.568753, -0.116681, 0.401152, -0.498933, 0.176612, -0.381863, -0.381487, -0.377116, -0.070225, -0.326507, 0.238308, 0.122602, 0.117464, 0.11747, 0.072149, 0.075663, 0.173863, 0.385674, 0.402768, 0.118263, 0.108429, 0.105496, 0.121569, 0.11408, 0.105983, 0.095772, 0.119894, 0.115067]"
CC1CN(C(=O)c2c(Br)cnn2C)CC(C)O1,"[-0.396038, 0.225396, -0.12384, -0.113496, 0.477763, -0.644202, -0.070265, -0.039591, -0.048849, -0.044782, -0.375451, 0.231604, -0.263651, -0.104576, 0.226377, -0.397455, -0.379082, 0.125013, 0.125013, 0.125013, 0.035862, 0.109049, 0.109049, 0.160478, 0.140554, 0.140554, 0.140554, 0.109049, 0.109049, 0.035862, 0.125013, 0.125013, 0.125013]"
NC(=NC(=O)c1cccc(C(F)(F)F)c1)c1cccs1,"[-0.586469, 0.510357, -0.644558, 0.581007, -0.630051, -0.034969, -0.074173, -0.081419, -0.072015, -0.136161, 0.765697, -0.261212, -0.25505, -0.252769, -0.095208, -0.12027, -0.123533, -0.117219, -0.165951, 0.098271, 0.366208, 0.384906, 0.107217, 0.121886, 0.132976, 0.117183, 0.157266, 0.136506, 0.171549]"
O=C(OC)[C@]1(C)[C@@H]2[C@H]([C@H]3[C@@H](O[C@](C=C)(CO)CC3)CC2)CCC1,"[-0.615844, 0.588723, -0.236601, -0.131469, 0.022424, -0.378704, -0.043257, -0.02015, -0.075378, 0.179659, -0.41697, 0.272823, -0.125656, -0.314479, 0.050715, -0.594509, -0.208824, -0.144066, -0.184436, -0.154046, -0.159215, -0.112562, -0.162594, 0.112385, 0.112385, 0.112385, 0.115012, 0.115012, 0.115012, 0.057248, 0.060181, 0.070867, 0.038929, 0.113432, 0.135282, 0.135282, 0.056347, 0.056347, 0.432041, 0.088581, 0.088581, 0.076901, 0.076901, 0.084926, 0.084926, 0.080485, 0.080485, 0.076249, 0.076249, 0.074932, 0.074932, 0.08106, 0.08106]"
Cc1cc(Br)c2nc(C(C)(C)[NH3+])oc2c1,"[-0.377338, 0.195101, -0.218188, 0.061376, -0.103599, 0.070454, -0.457123, 0.334054, 0.316152, -0.429801, -0.429801, -0.479881, -0.196722, 0.198454, -0.257114, 0.126955, 0.126955, 0.126955, 0.141953, 0.147611, 0.147611, 0.147611, 0.147611, 0.147611, 0.147611, 0.403023, 0.403023, 0.403023, 0.156424]"
COc1ccccc1-c1ccc(C(C)CC[NH3+])s1,"[-0.128065, -0.240607, 0.228057, -0.24058, -0.0682, -0.140242, -0.114185, -0.044807, 0.010893, -0.177716, -0.18712, 0.010306, 0.061002, -0.363131, -0.195212, 0.056687, -0.445932, -0.020504, 0.106084, 0.106084, 0.106084, 0.127956, 0.11092, 0.108599, 0.11048, 0.134122, 0.128322, 0.06803, 0.111131, 0.111131, 0.111131, 0.091537, 0.091537, 0.090809, 0.090809, 0.398196, 0.398196, 0.398196]"
Cc1noc(CN(C)c2ccc(Br)cc2Cl)n1,"[-0.422847, 0.448411, -0.360402, -0.084198, 0.434274, -0.146056, -0.159598, -0.231885, 0.107218, -0.140947, -0.138488, 0.122092, -0.132948, -0.204084, 0.096959, -0.11453, -0.553524, 0.157469, 0.157469, 0.157469, 0.126621, 0.126621, 0.10563, 0.10563, 0.10563, 0.146513, 0.135108, 0.156394]"
COc1c(Br)cc2cc(O)c(=O)oc2c1Br,"[-0.120696, -0.265421, 0.184839, 0.00966, -0.082592, -0.151241, 0.035879, -0.196899, 0.163216, -0.508194, 0.549208, -0.591542, -0.236007, 0.19485, -0.086362, -0.036264, 0.103401, 0.103401, 0.103401, 0.158835, 0.190807, 0.477721]"
O=c1oc2c(c(O)cc(O)c2)c(C)c1N1CCN(C(=O)C=C)CC1,"[-0.619604, 0.543421, -0.266175, 0.305434, -0.235282, 0.355744, -0.486341, -0.426022, 0.407728, -0.548047, -0.423224, 0.192283, -0.360755, -0.110378, -0.178452, -0.04696, -0.043285, -0.14972, 0.550241, -0.707759, -0.183591, -0.264909, -0.043285, -0.04696, 0.469253, 0.171782, 0.482923, 0.17618, 0.125195, 0.125195, 0.125195, 0.079004, 0.079004, 0.087782, 0.087782, 0.146401, 0.148313, 0.148313, 0.087782, 0.087782, 0.079004, 0.079004]"
O=C(NC1(C(=O)NO)CCC1)c1ccc(C#Cc2ccccc2)cc1,"[-0.703371, 0.584789, -0.426361, 0.17448, 0.468841, -0.600259, -0.214821, -0.452017, -0.212435, -0.123779, -0.212435, -0.035014, -0.106773, -0.123225, 0.138919, -0.145889, -0.126699, 0.124419, -0.131962, -0.095984, -0.091656, -0.095984, -0.131962, -0.123225, -0.106773, 0.330149, 0.342587, 0.441892, 0.100894, 0.100894, 0.080333, 0.080333, 0.100894, 0.100894, 0.130215, 0.129306, 0.118287, 0.113058, 0.108573, 0.113058, 0.118287, 0.129306, 0.130215]"
Clc1cc(/C=C2\N=C(SC)N(N(C)C)C2=O)ccc1,"[-0.147783, 0.160493, -0.211721, 0.122273, -0.117341, 0.066169, -0.459899, 0.25204, 0.029413, -0.346414, -0.115294, -0.023683, -0.26137, -0.26137, 0.467386, -0.602548, -0.133644, -0.07267, -0.157415, 0.149233, 0.13184, 0.156593, 0.156593, 0.156593, 0.114235, 0.114235, 0.114235, 0.114235, 0.114235, 0.114235, 0.118966, 0.122509, 0.135639]"
NC(=O)c1ccc(-c2nnn(CCS(=O)c3ccccc3)n2)cc1,"[-0.685879, 0.632156, -0.729755, -0.039574, -0.108055, -0.102572, 0.019254, 0.275732, -0.327601, -0.135622, 0.274526, -0.048165, -0.277503, 0.574681, -0.700373, -0.045411, -0.112984, -0.084933, -0.086025, -0.084933, -0.112984, -0.365657, -0.102572, -0.108055, 0.396975, 0.396975, 0.130125, 0.121301, 0.139008, 0.139008, 0.154558, 0.154558, 0.124081, 0.117816, 0.114576, 0.117816, 0.124081, 0.121301, 0.130125]"
O=C([O-])CSc1nc2ccccc2nc1-c1ccccc1,"[-0.824708, 0.759462, -0.826726, -0.298202, -0.044664, 0.139398, -0.340256, 0.172183, -0.168202, -0.07943, -0.082567, -0.160131, 0.167579, -0.390944, 0.177791, 0.022117, -0.129112, -0.089913, -0.093367, -0.089913, -0.129112, 0.133075, 0.133075, 0.129996, 0.11711, 0.11711, 0.122175, 0.111775, 0.110937, 0.110755, 0.110937, 0.111775]"
c1ccc2c(c1)CN(c1nc(C3CC3)ns1)CC2n1cccn1,"[-0.097599, -0.098365, -0.129495, -0.00772, 0.041257, -0.144616, -0.060278, -0.074762, 0.281446, -0.559492, 0.427604, -0.095145, -0.215088, -0.215088, -0.532534, 0.099904, -0.108172, 0.034811, 0.15765, -0.073144, -0.237174, 0.005114, -0.429155, 0.112184, 0.112113, 0.113284, 0.12106, 0.103124, 0.103124, 0.116614, 0.118813, 0.118813, 0.118813, 0.118813, 0.121692, 0.121692, 0.098879, 0.152777, 0.149428, 0.12882]"
CC1(C)C[NH2+]CC1c1ccccc1Br,"[-0.396335, 0.185923, -0.387878, -0.064564, -0.185964, -0.027412, -0.077737, 0.041165, -0.131316, -0.096885, -0.079445, -0.147064, 0.058904, -0.107865, 0.115008, 0.115008, 0.115008, 0.115008, 0.115008, 0.115008, 0.113132, 0.113132, 0.37263, 0.37263, 0.095971, 0.095971, 0.084322, 0.119167, 0.115089, 0.119084, 0.125296]"
CC(C)Cn1c(C(C)[NH3+])nc2c(=O)n(C)c(=O)n(C)c12,"[-0.371007, 0.096326, -0.360085, -0.082654, -0.0649, 0.235987, 0.167598, -0.400417, -0.446117, -0.449545, -0.106075, 0.502715, -0.630772, -0.170805, -0.206333, 0.596803, -0.639128, -0.128067, -0.215072, 0.208875, 0.112001, 0.118637, 0.104696, 0.061897, 0.112727, 0.107881, 0.110995, 0.111638, 0.102054, 0.114355, 0.144005, 0.139928, 0.13559, 0.406727, 0.39986, 0.39258, 0.124406, 0.124911, 0.132228, 0.123808, 0.138387, 0.143361]"
CNc1nnc(-c2oc3ccccc3c2COC)s1,"[-0.17462, -0.274774, 0.313729, -0.437619, -0.226257, 0.07344, 0.11433, -0.210829, 0.209795, -0.204013, -0.088072, -0.126286, -0.124959, -0.035582, -0.063326, 0.056394, -0.251213, -0.141327, 0.001295, 0.113208, 0.113208, 0.113208, 0.374627, 0.14188, 0.109255, 0.11129, 0.10844, 0.060209, 0.060209, 0.094787, 0.094787, 0.094787]"
Cn1ccnc1-c1nc(Cc2ccc(F)cc2F)no1,"[-0.243435, 0.098627, -0.091005, -0.004723, -0.476441, 0.136901, 0.346599, -0.532269, 0.38903, -0.228983, -0.033711, -0.087154, -0.255758, 0.329387, -0.16287, -0.368778, 0.277931, -0.151022, -0.337051, -0.069468, 0.134857, 0.134857, 0.134857, 0.168571, 0.136878, 0.141162, 0.141162, 0.126613, 0.153713, 0.191524]"
c1cncc(Cn2c3c(c4ccccc24)C[NH2+]CCC3)c1,"[-0.131328, 0.097258, -0.422922, 0.046145, 0.038129, -0.077588, -0.069682, 0.11113, -0.154888, -0.021511, -0.14551, -0.131525, -0.113451, -0.188392, 0.098067, -0.006167, -0.212211, -0.006016, -0.143644, -0.190773, -0.075445, 0.128151, 0.093966, 0.103602, 0.11502, 0.11502, 0.109172, 0.103645, 0.103952, 0.116559, 0.113068, 0.113068, 0.374982, 0.374982, 0.100362, 0.100362, 0.099235, 0.099235, 0.108582, 0.108582, 0.118782]"
N#Cc1cccc(N=c2oc3ccccc3cc2C(N)=O)c1,"[-0.52369, 0.326994, 0.048727, -0.139234, -0.068342, -0.160089, 0.263293, -0.540949, 0.447509, -0.215174, 0.243283, -0.211016, -0.052075, -0.12281, -0.108725, -0.019871, -0.050814, -0.184873, 0.647723, -0.67392, -0.720906, -0.201901, 0.134703, 0.122879, 0.139871, 0.149602, 0.119422, 0.117633, 0.129682, 0.158931, 0.396518, 0.396518, 0.151101]"
CCc1ncsc1-c1nnc(NCC(C)C)s1,"[-0.315747, -0.123765, 0.220445, -0.386433, 0.01701, 0.06227, -0.132056, 0.137042, -0.230429, -0.440647, 0.333518, -0.326908, -0.016949, 0.101069, -0.363845, -0.363845, -0.032479, 0.10246, 0.10246, 0.10246, 0.086863, 0.086863, 0.17223, 0.352327, 0.073766, 0.073766, 0.057064, 0.108581, 0.108581, 0.108581, 0.108581, 0.108581, 0.108581]"
S1c2c(cc(OC)cc2)C(=O)N2[C@H](C1=O)CSC2,"[-0.137999, 0.019082, -0.05676, -0.213041, 0.275853, -0.227707, -0.133398, -0.215689, -0.086846, 0.505056, -0.636021, -0.175207, 0.028394, 0.401407, -0.421555, -0.171662, -0.114083, -0.03667, 0.149167, 0.109722, 0.109722, 0.109722, 0.145811, 0.130934, 0.151302, 0.1327, 0.1327, 0.112532, 0.112532]"
s1c(/C=C2\N=C(SCC=C)N(CC=C)C2=O)ccc1,"[0.080228, 0.026428, -0.116975, 0.054233, -0.48599, 0.277304, -0.031099, -0.134002, -0.025624, -0.313475, -0.182928, -0.006487, -0.060895, -0.311029, 0.482162, -0.598678, -0.147416, -0.121315, -0.172526, 0.143586, 0.120279, 0.120279, 0.10379, 0.142073, 0.142073, 0.100531, 0.100531, 0.094362, 0.138909, 0.138909, 0.14377, 0.132261, 0.166731]"
Brc1nc(Cl)c(Cl)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O,"[-0.011106, 0.280842, -0.517585, 0.148012, -0.066047, 0.075059, -0.038334, -0.125736, 0.233219, -0.335389, 0.101784, 0.06377, -0.627452, 0.160714, -0.560379, 0.121201, -0.615433, 0.09189, 0.074833, 0.064711, 0.064711, 0.385006, 0.074833, 0.451846, 0.061823, 0.443209]"
O=C1NC(=O)C(c2[nH]c3c(cccc3)c2)=C1NCC[NH2+]CC[NH3+],"[-0.50914, 0.536863, -0.499967, 0.593743, -0.591969, -0.315417, 0.213285, -0.334677, 0.174933, 0.014505, -0.150889, -0.145413, -0.115789, -0.205214, -0.344514, 0.112106, -0.238351, -0.023378, -0.041125, -0.180534, -0.066443, 0.017184, -0.451995, 0.40395, 0.351531, 0.115051, 0.10315, 0.101705, 0.126047, 0.145464, 0.33784, 0.104379, 0.115157, 0.128242, 0.124387, 0.362165, 0.305709, 0.14771, 0.137383, 0.107765, 0.125719, 0.410313, 0.412374, 0.386156]"
OCc1cnc(N2CCCC3CCCCC23)s1,"[-0.648327, 0.111228, -0.096728, -0.005921, -0.526776, 0.289611, -0.14357, -0.020791, -0.138861, -0.15385, -0.012077, -0.15385, -0.127475, -0.114313, -0.184825, 0.110568, -0.055243, 0.430577, 0.072189, 0.072189, 0.12207, 0.082873, 0.082873, 0.08311, 0.08311, 0.075076, 0.075076, 0.057743, 0.075076, 0.075076, 0.068854, 0.068854, 0.069808, 0.069808, 0.080033, 0.080033, 0.046771]"
C[NH+]1CC[NH2+]CCC1c1ncccc1Br,"[-0.251354, 0.008925, -0.083127, -0.039934, -0.210718, -0.011096, -0.220034, 0.030786, 0.144852, -0.377536, 0.110043, -0.110934, -0.070702, 0.01406, -0.045796, 0.153913, 0.153913, 0.153913, 0.265482, 0.15951, 0.15951, 0.135832, 0.135832, 0.384695, 0.384695, 0.121329, 0.121329, 0.128586, 0.128586, 0.12694, 0.10381, 0.143366, 0.151321]"
CS(=O)(=O)c1ccsc1NC(=O)CCc1cc(Cl)cs1,"[-0.554837, 1.22262, -0.681275, -0.661614, -0.275253, -0.108517, -0.18826, 0.104185, 0.196688, -0.389617, 0.635395, -0.623124, -0.288773, -0.127469, 0.060763, -0.253363, 0.141643, -0.124702, -0.282747, 0.070004, 0.211216, 0.211216, 0.211216, 0.149654, 0.184985, 0.328834, 0.13993, 0.13993, 0.102311, 0.102311, 0.158196, 0.188454]"
CC(=CC(=O)N(C)C1(C#N)CCC1)c1ccccc1F,"[-0.376527, 0.178573, -0.339359, 0.565402, -0.649794, -0.167498, -0.227031, 0.203672, 0.293179, -0.502901, -0.200599, -0.116875, -0.200599, -0.068797, -0.116514, -0.117631, -0.075249, -0.230807, 0.252953, -0.163321, 0.130278, 0.130278, 0.130278, 0.163888, 0.125371, 0.125371, 0.125371, 0.114754, 0.114754, 0.087882, 0.087882, 0.114754, 0.114754, 0.119274, 0.111549, 0.11593, 0.147356]"
O(CC([NH+]=CN1Cc2nc3c(cc2C1)cccc3)(C)C)C,"[-0.261341, -0.016424, 0.325244, -0.334013, 0.24453, -0.042584, -0.114393, 0.23248, -0.467831, 0.205666, 0.027303, -0.118046, 0.005262, -0.067445, -0.1392, -0.092456, -0.076865, -0.172032, -0.424867, -0.424758, -0.140967, 0.074919, 0.076753, 0.34127, 0.164384, 0.13342, 0.135192, 0.143666, 0.129229, 0.128902, 0.121916, 0.113868, 0.115844, 0.119672, 0.126113, 0.125756, 0.132409, 0.132345, 0.125972, 0.126245, 0.106036, 0.089426, 0.089404]"
Cc1nn(C)c(C)c1OCC(=O)Nc1c(F)cc(Cl)cc1Cl,"[-0.373235, 0.151964, -0.49213, 0.183358, -0.245694, 0.074593, -0.37751, -0.009611, -0.216474, -0.080836, 0.576612, -0.636383, -0.404386, 0.037149, 0.262788, -0.128803, -0.297155, 0.204859, -0.108461, -0.244088, 0.112678, -0.054547, 0.133816, 0.133816, 0.133816, 0.129616, 0.129616, 0.129616, 0.133384, 0.133384, 0.133384, 0.120975, 0.120975, 0.273858, 0.18992, 0.169135]"
CC(C)[NH+](Cc1cccs1)C(C[NH3+])C(F)(F)F,"[-0.403216, 0.201374, -0.403216, -0.050655, -0.088541, -0.020142, -0.149009, -0.114006, -0.171876, 0.053609, -0.131556, -0.00923, -0.427733, 0.731113, -0.228741, -0.228741, -0.228741, 0.135011, 0.135011, 0.135011, 0.107966, 0.135011, 0.135011, 0.135011, 0.293246, 0.157548, 0.157548, 0.147827, 0.134359, 0.169017, 0.194435, 0.143209, 0.143209, 0.403625, 0.403625, 0.403625]"
CCOC(=O)C(Cc1nccn1C(C)(C)C)[NH2+]C,"[-0.360227, 0.116076, -0.255867, 0.579645, -0.568795, 0.018687, -0.276287, 0.30936, -0.557279, -0.049102, -0.113144, -0.089461, 0.360087, -0.417696, -0.417696, -0.417696, -0.152328, -0.209811, 0.119309, 0.119309, 0.119309, 0.077711, 0.077711, 0.121966, 0.146687, 0.146687, 0.123096, 0.139741, 0.127825, 0.127825, 0.127825, 0.127825, 0.127825, 0.127825, 0.127825, 0.127825, 0.127825, 0.365109, 0.365109, 0.143119, 0.143119, 0.143119]"
CC(C)S(=O)(=O)c1cnc(C(F)(F)F)nc1N,"[-0.351201, -0.044879, -0.351201, 1.100209, -0.639905, -0.639905, -0.320719, 0.182935, -0.438954, 0.243249, 0.713902, -0.238456, -0.238456, -0.238456, -0.456733, 0.508584, -0.599534, 0.126355, 0.126355, 0.126355, 0.140644, 0.126355, 0.126355, 0.126355, 0.140832, 0.384958, 0.384958]"
COc1ccc(C(C)Sc2ccc3nnnn3n2)cc1,"[-0.128419, -0.250025, 0.264033, -0.226837, -0.111158, 0.0282, 0.053132, -0.364434, -0.084984, 0.193105, -0.119075, -0.094245, 0.244142, -0.366285, -0.089586, -0.203057, 0.236576, -0.267731, -0.111158, -0.226837, 0.106327, 0.106327, 0.106327, 0.131705, 0.11578, 0.086721, 0.120143, 0.120143, 0.120143, 0.178269, 0.185275, 0.11578, 0.131705]"
O=NN(C(=O)Nc1ccc(C2C(=O)N(C)C(=O)C2)cc1)C,"[-0.338218, 0.088043, -0.002767, 0.626375, -0.648055, -0.423683, 0.244076, -0.178692, -0.13277, 0.069241, -0.133193, 0.530635, -0.585165, -0.159125, -0.206269, 0.5758, -0.598339, -0.305861, -0.131827, -0.186041, -0.268637, 0.36315, 0.135117, 0.123855, 0.138106, 0.130143, 0.127822, 0.128, 0.153647, 0.159721, 0.118518, 0.146892, 0.152089, 0.14782, 0.139594]"
C=CS(=O)(=O)c1ccc(S(=O)(=O)CCC)cc1,"[-0.158108, -0.267324, 1.136331, -0.661653, -0.664546, -0.085835, -0.067829, -0.066124, -0.08667, 1.135316, -0.667557, -0.666955, -0.32701, -0.042922, -0.320163, -0.067464, -0.063621, 0.167041, 0.167041, 0.194351, 0.149636, 0.149286, 0.165521, 0.165521, 0.07905, 0.07905, 0.108905, 0.108905, 0.108905, 0.149286, 0.149636]"
Fc1c(C2=NN(C(=O)NC)[C@@H](c3ccccc3)C2)cc(F)cc1,"[-0.152384, 0.239855, -0.062827, 0.239738, -0.35397, -0.16378, 0.639639, -0.719497, -0.366804, -0.154413, 0.100095, 0.044344, -0.145482, -0.088137, -0.107057, -0.088137, -0.145482, -0.248649, -0.246904, 0.286245, -0.165092, -0.196719, -0.19245, 0.379041, 0.09828, 0.09828, 0.09828, 0.080596, 0.112905, 0.104922, 0.106824, 0.104922, 0.112905, 0.131084, 0.131084, 0.16953, 0.158393, 0.16082]"
O=C(NC(Cc1ccccc1)C(O)c1nccs1)c1cscn1,"[-0.668959, 0.531384, -0.415819, 0.126355, -0.222166, 0.101434, -0.150785, -0.096631, -0.118499, -0.096631, -0.150785, 0.160014, -0.608616, 0.135006, -0.433838, 0.038777, -0.209484, 0.082408, 0.069294, -0.217055, 0.143381, 0.028919, -0.393128, 0.345595, 0.067026, 0.103669, 0.103669, 0.105768, 0.10432, 0.104865, 0.10432, 0.105768, 0.087745, 0.446083, 0.121203, 0.17979, 0.211376, 0.174225]"
CC(C)c1cc(C(=O)[O-])c(Br)c(=O)[nH]1,"[-0.363853, 0.052726, -0.363853, 0.259415, -0.289809, 0.015519, 0.700543, -0.79207, -0.788765, -0.118749, -0.08718, 0.54033, -0.71605, -0.334606, 0.115422, 0.115422, 0.115422, 0.078249, 0.115422, 0.115422, 0.115422, 0.154593, 0.361028]"
Fc1c(N2C(C)C([NH3+])C2)cc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.138143, 0.207158, 0.093494, -0.257213, 0.122968, -0.399077, 0.124036, -0.471511, -0.105497, -0.231204, 0.162857, -0.036276, 0.07818, -0.247663, -0.244229, 0.051857, -0.27303, 0.735132, -0.820415, -0.821542, 0.411657, -0.661045, -0.081644, -0.210498, 0.068572, 0.126407, 0.126927, 0.123202, 0.097097, 0.404608, 0.411043, 0.399113, 0.102842, 0.102162, 0.134126, 0.094645, 0.132239, 0.129534, 0.134942, 0.130382, 0.146876, 0.146931]"
O=c1n(C)c(N)nc(CCc2cc(-c3cc(OC)ccc3)ccc2)c1,"[-0.701589, 0.552047, -0.142323, -0.21765, 0.568322, -0.677342, -0.649798, 0.358714, -0.197189, -0.157189, 0.11649, -0.205023, 0.069365, 0.086435, -0.272033, 0.269238, -0.252414, -0.13105, -0.253071, -0.059689, -0.188438, -0.156105, -0.090277, -0.170415, -0.448432, 0.128119, 0.128119, 0.128119, 0.394136, 0.394136, 0.105763, 0.105763, 0.094038, 0.094038, 0.113162, 0.129515, 0.106287, 0.106287, 0.106287, 0.127484, 0.108196, 0.109482, 0.107401, 0.107048, 0.107749, 0.148287]"
CC(O)c1ccccc1NC(=O)C([NH3+])C(C)(C)C,"[-0.410915, 0.280105, -0.641602, -0.045112, -0.124784, -0.108333, -0.091124, -0.184023, 0.181919, -0.411765, 0.532834, -0.600901, 0.001605, -0.456285, 0.233765, -0.401763, -0.401763, -0.401763, 0.124663, 0.124663, 0.124663, 0.04047, 0.435486, 0.105408, 0.110519, 0.111896, 0.127789, 0.338886, 0.133989, 0.399446, 0.399446, 0.399446, 0.119237, 0.119237, 0.119237, 0.119237, 0.119237, 0.119237, 0.119237, 0.119237, 0.119237]"
[O-][N+](=O)c1c2c(cc(/C=C/C(=O)NCC(C)C)c1)OCO2,"[-0.429457, 0.616254, -0.434309, -0.026576, 0.160367, 0.166856, -0.202292, 0.105549, -0.052274, -0.268313, 0.578366, -0.718791, -0.387252, 0.001913, 0.099848, -0.362211, -0.362073, -0.18928, -0.243429, 0.209475, -0.227589, 0.165831, 0.118237, 0.156241, 0.340616, 0.071267, 0.063654, 0.054126, 0.10158, 0.107056, 0.105616, 0.105168, 0.105018, 0.101035, 0.147311, 0.111623, 0.110838]"
Cn1ncc(-c2ccccc2)c1C1C[NH+](C)CC[NH2+]1,"[-0.279159, 0.213217, -0.394827, -0.049659, -0.070159, 0.076267, -0.144816, -0.090407, -0.100354, -0.090407, -0.144816, -0.021453, 0.080188, -0.125316, 0.054815, -0.247249, -0.090024, -0.043156, -0.223287, 0.146844, 0.146844, 0.146844, 0.145586, 0.116891, 0.109035, 0.106043, 0.109035, 0.116891, 0.113839, 0.151838, 0.151838, 0.339196, 0.151038, 0.151038, 0.151038, 0.154083, 0.154083, 0.149615, 0.149615, 0.364683, 0.364683]"
Cc1cc(Br)ccc1OCc1cccnc1C[NH3+],"[-0.355166, 0.077928, -0.201884, 0.089413, -0.167143, -0.132541, -0.223832, 0.19268, -0.221343, 0.019234, -0.01715, -0.072267, -0.151112, 0.096546, -0.401117, 0.18621, -0.033791, -0.425185, 0.119735, 0.119735, 0.119735, 0.130122, 0.129926, 0.138301, 0.089747, 0.089747, 0.133442, 0.130289, 0.091396, 0.132798, 0.132798, 0.394249, 0.394249, 0.394249]"
O=C(O[C@H]1C(C)=C(CC#C)C(=O)C1)[C@@H]1C(C)(C)[C@H]1C=C(C)C,"[-0.612279, 0.650574, -0.310938, 0.166128, 0.131379, -0.379415, -0.101456, -0.107902, 0.0178, -0.424599, 0.491417, -0.578599, -0.341752, -0.285924, 0.228432, -0.384265, -0.384265, -0.053434, -0.232611, 0.192521, -0.376668, -0.376668, 0.080945, 0.143347, 0.143347, 0.143347, 0.12647, 0.12647, 0.281336, 0.150761, 0.150761, 0.141999, 0.116265, 0.116265, 0.116265, 0.116265, 0.116265, 0.116265, 0.092128, 0.097579, 0.116074, 0.116074, 0.116074, 0.116074, 0.116074, 0.116074]"
CC1=C(c2ccc3c(c2)OCCO3)C(=C2C=CC(=O)C=C2O)NN1,"[-0.39365, 0.246935, -0.169612, 0.091862, -0.149473, -0.186982, 0.140555, 0.152185, -0.245759, -0.269303, 0.018391, 0.017521, -0.272247, 0.177589, -0.186005, -0.075728, -0.333521, 0.444758, -0.821069, -0.460086, 0.336765, -0.518733, -0.160144, -0.167682, 0.144456, 0.144456, 0.144456, 0.116017, 0.138341, 0.142799, 0.095115, 0.095115, 0.095115, 0.095115, 0.098933, 0.117877, 0.148562, 0.460351, 0.355796, 0.390929]"
CC(C)C(=O)c1ccc2c(c1NC(=O)Cc1ccccc1)OCCO2,"[-0.351449, 0.002167, -0.351449, 0.462925, -0.517964, -0.138759, -0.109095, -0.198258, 0.171709, 0.054019, 0.121203, -0.421589, 0.62837, -0.686665, -0.320849, 0.123783, -0.158838, -0.093598, -0.10976, -0.093598, -0.158838, -0.218275, 0.014805, 0.017151, -0.253201, 0.111504, 0.111504, 0.111504, 0.092475, 0.111504, 0.111504, 0.111504, 0.126073, 0.144007, 0.353421, 0.130968, 0.130968, 0.109373, 0.107453, 0.107453, 0.107453, 0.109373, 0.09963, 0.09963, 0.099375, 0.099375]"
Cc1cc(C(C(N)=O)c2ccc(Cl)cc2)c(Cl)cc1N,"[-0.358973, 0.039718, -0.194635, -0.016988, -0.172517, 0.644561, -0.689491, -0.708882, 0.084848, -0.126737, -0.162196, 0.148408, -0.160543, -0.162196, -0.126737, 0.108209, -0.119888, -0.299313, 0.255959, -0.700948, 0.11754, 0.11754, 0.11754, 0.120006, 0.125171, 0.384072, 0.384072, 0.117308, 0.134444, 0.134444, 0.117308, 0.144586, 0.352153, 0.352153]"
O=C(NCc1ccco1)c1nnn(Cc2ccccc2)c1Cl,"[-0.706606, 0.56078, -0.371468, -0.042871, 0.184145, -0.243274, -0.207553, 0.019621, -0.175527, -0.05582, -0.21886, -0.172576, 0.118805, -0.097504, 0.061183, -0.145069, -0.093603, -0.097688, -0.093368, -0.150151, 0.124917, 0.012848, 0.343565, 0.09346, 0.09346, 0.158217, 0.148144, 0.127302, 0.131593, 0.131593, 0.116538, 0.110295, 0.108639, 0.110295, 0.116538]"
CC(C[NH+]1CC[NH2+]CC1)C(=O)c1c(O)cc(O)cc1O,"[-0.351561, -0.084116, -0.082589, -0.000543, -0.092036, -0.039038, -0.193954, -0.039038, -0.092036, 0.526591, -0.542739, -0.348689, 0.365142, -0.520734, -0.448435, 0.399952, -0.562054, -0.448435, 0.365142, -0.520734, 0.124463, 0.124463, 0.124463, 0.109578, 0.12293, 0.12293, 0.311795, 0.155455, 0.155455, 0.1361, 0.1361, 0.376087, 0.376087, 0.1361, 0.1361, 0.155455, 0.155455, 0.465745, 0.169689, 0.480022, 0.169689, 0.465745]"
COC(=O)NC(N1CCCC1=O)(C(F)(F)F)C(F)(F)F,"[-0.126253, -0.272632, 0.739236, -0.644811, -0.514847, 0.048634, -0.224461, -0.022502, -0.116824, -0.267966, 0.57749, -0.609724, 0.697782, -0.222771, -0.222771, -0.222771, 0.697782, -0.222771, -0.222771, -0.222771, 0.11415, 0.11415, 0.11415, 0.388286, 0.090117, 0.090117, 0.09403, 0.09403, 0.138348, 0.138348]"
c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2,"[-0.114234, -0.115096, -0.195271, 0.143821, 0.136647, -0.199782, -0.243356, -0.002181, 0.129984, 0.00773, -0.208004, 0.073214, 0.19718, -0.502352, 0.282442, -0.487095, 0.356159, -0.154967, -0.023072, -0.138033, -0.138033, -0.023072, -0.149856, -0.263564, 0.107721, 0.107721, 0.137657, 0.137977, 0.097038, 0.097038, 0.082938, 0.162895, 0.09333, 0.072744, 0.072744, 0.078874, 0.078874, 0.078874, 0.078874, 0.072744, 0.072744]"
CC(C)(Sc1ccc(C(F)(F)F)cn1)C([NH3+])C(=O)[O-],"[-0.406301, 0.223725, -0.406301, -0.164781, 0.236872, -0.176051, -0.018861, -0.203717, 0.77271, -0.257415, -0.257415, -0.257415, 0.09737, -0.314511, 0.000488, -0.447804, 0.663814, -0.768421, -0.764848, 0.124814, 0.124814, 0.124814, 0.124814, 0.124814, 0.124814, 0.153727, 0.143557, 0.116516, 0.126077, 0.386701, 0.386701, 0.386701]"
Cc1cccnc1OC1CCN(C(=O)OC(C)(C)C)C1,"[-0.354268, 0.021685, -0.095039, -0.18685, 0.094749, -0.489397, 0.368472, -0.279338, 0.201492, -0.220376, -0.008472, -0.22044, 0.690351, -0.6838, -0.360857, 0.455075, -0.432725, -0.432725, -0.432725, -0.072937, 0.121033, 0.121033, 0.121033, 0.122788, 0.122789, 0.090135, 0.054507, 0.106368, 0.106368, 0.079564, 0.079564, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.089993, 0.089993]"
Cc1[nH]c2cccc(Br)c2c1C1CCC[NH2+]1,"[-0.403137, 0.243558, -0.338085, 0.178069, -0.197265, -0.09322, -0.184185, 0.060283, -0.099707, -0.079845, -0.203377, 0.149774, -0.185568, -0.141653, 0.001991, -0.216052, 0.139676, 0.139676, 0.139676, 0.382198, 0.134787, 0.113891, 0.121171, 0.098627, 0.090643, 0.090643, 0.090154, 0.090154, 0.095774, 0.095774, 0.342788, 0.342788]"
O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)C1CCCCC1,"[-0.600615, 0.556888, -0.353873, -0.027393, 0.329545, 0.050092, -0.159824, 0.116863, -0.420243, 0.113322, -0.162192, -0.509366, 0.251152, -0.16799, -0.049737, -0.097291, -0.078388, -0.133938, 0.489691, -0.585442, -0.111554, -0.139404, -0.117891, -0.127109, -0.121505, -0.137217, 0.373607, 0.143389, 0.099733, 0.102489, 0.150187, 0.131514, 0.122779, 0.121833, 0.12064, 0.102232, 0.077331, 0.08085, 0.070956, 0.07096, 0.069487, 0.066731, 0.069108, 0.071708, 0.073457, 0.074432]"
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]"
O=S(=O)(c1ccccc1)C1(c2nnc(C3CCOC3)[nH]2)CC1,"[-0.63278, 1.068235, -0.63278, -0.118823, -0.079442, -0.086241, -0.051291, -0.086241, -0.079442, -0.10318, 0.301124, -0.38602, -0.392713, 0.332647, -0.071609, -0.179474, 0.075475, -0.363402, 0.05564, -0.336504, -0.204363, -0.204363, 0.133768, 0.127566, 0.122258, 0.127566, 0.133768, 0.114764, 0.099983, 0.099983, 0.058263, 0.058263, 0.066694, 0.066694, 0.394398, 0.142895, 0.142895, 0.142895, 0.142895]"
[S+](O)(c1c(F)cccc1)CCNC(=O)NCC(SC)(C)C,"[0.69132, -0.503258, -0.204697, 0.305173, -0.149258, -0.220982, -0.01504, -0.107176, -0.053748, -0.290318, 0.047013, -0.456631, 0.686448, -0.774124, -0.454087, -0.026134, 0.203996, -0.200688, -0.333599, -0.385244, -0.38677, 0.503942, 0.172705, 0.133664, 0.134593, 0.141787, 0.193418, 0.166624, 0.097742, 0.095395, 0.376076, 0.307718, 0.087447, 0.082117, 0.13087, 0.160189, 0.103486, 0.123885, 0.118162, 0.124167, 0.125731, 0.127845, 0.120242]"
O=C1NC(C/C=C(/C/C=C/C(C)C)C)=C(CCC)C(=O)[C@@]1(O)C,"[-0.600618, 0.552487, -0.409821, 0.280158, -0.189267, -0.196961, 0.147034, -0.171385, -0.120226, -0.146172, 0.131882, -0.362528, -0.362528, -0.376945, -0.193774, -0.134733, -0.076608, -0.326561, 0.376342, -0.542842, 0.174453, -0.610588, -0.416967, 0.391693, 0.117225, 0.117225, 0.105595, 0.088771, 0.088771, 0.091689, 0.097444, 0.047972, 0.102252, 0.102252, 0.102252, 0.102252, 0.102252, 0.102252, 0.119625, 0.119625, 0.119625, 0.077582, 0.077582, 0.067668, 0.067668, 0.100709, 0.100709, 0.100709, 0.436717, 0.142684, 0.142684, 0.142684]"
O=S(=O)(c1ccccc1)C1C=Cc2ccccc21,"[-0.661221, 1.101922, -0.661221, -0.119496, -0.079147, -0.084194, -0.057104, -0.084194, -0.079147, -0.18895, -0.126968, -0.124696, 0.061401, -0.14499, -0.093061, -0.098945, -0.134377, 0.035237, 0.130291, 0.126371, 0.119194, 0.126371, 0.130291, 0.18379, 0.134939, 0.142516, 0.120605, 0.107539, 0.109816, 0.107428]"
CCn1cc(C(=O)N(C)Cc2nn(CC)cc2Br)cn1,"[-0.352887, -0.003715, 0.195876, -0.076251, -0.161999, 0.503661, -0.692052, -0.107412, -0.224723, -0.061778, 0.127826, -0.446898, 0.202258, -0.00134, -0.354369, -0.125009, -0.071518, -0.058149, -0.007527, -0.414578, 0.117686, 0.117686, 0.117686, 0.095733, 0.095733, 0.166221, 0.115473, 0.115473, 0.115473, 0.109037, 0.109037, 0.094728, 0.094728, 0.117686, 0.117686, 0.117686, 0.173832, 0.138995]"
[NH3+]C(c1ccccc1)C(O)c1c(Cl)cccc1Cl,"[-0.441691, 0.09342, 0.027738, -0.139012, -0.091543, -0.095505, -0.091543, -0.139012, 0.177676, -0.590657, -0.096351, 0.129784, -0.110501, -0.168013, -0.043868, -0.168013, 0.129784, -0.110501, 0.389132, 0.389132, 0.389132, 0.090237, 0.119858, 0.108595, 0.110392, 0.108595, 0.119858, 0.058088, 0.445753, 0.136787, 0.125463, 0.136787]"
O=C(NCCN1C=NCC1)N1CCC(C2=c3ccccc3=NC2)CC1,"[-0.72641, 0.633, -0.453463, 0.019259, -0.071763, -0.153112, 0.196556, -0.582333, 0.023636, -0.042642, -0.243138, -0.017833, -0.176203, -0.009137, 0.084755, -0.061938, -0.100744, -0.118278, -0.044043, -0.190731, 0.259899, -0.581018, -0.063273, -0.176203, -0.017833, 0.335944, 0.076286, 0.076286, 0.085133, 0.085133, 0.132369, 0.080736, 0.080736, 0.078543, 0.078543, 0.081888, 0.081888, 0.092247, 0.092247, 0.070839, 0.112426, 0.115569, 0.117948, 0.12293, 0.133516, 0.133516, 0.092247, 0.092247, 0.081888, 0.081888]"
Cc1cc(C)c2c(=O)c(CCC#N)c(C(F)(F)F)[nH]c2c1,"[-0.375068, 0.207368, -0.250387, 0.186272, -0.368769, -0.187424, 0.401041, -0.587651, -0.107417, -0.135248, -0.188663, 0.403451, -0.568574, 0.005239, 0.73579, -0.235526, -0.235526, -0.235526, -0.283726, 0.238568, -0.283089, 0.12428, 0.12428, 0.12428, 0.121998, 0.11882, 0.11882, 0.11882, 0.098917, 0.098917, 0.147487, 0.147487, 0.372982, 0.147774]"
O=c1oc2c(c(O)cc(O)c2)c(C)c1N1CC[NH+](C)CC1,"[-0.634509, 0.550212, -0.264354, 0.299703, -0.237422, 0.364143, -0.488167, -0.440393, 0.407626, -0.544927, -0.401237, 0.197995, -0.360757, -0.113367, -0.169962, -0.060873, -0.064874, 0.042034, -0.244088, -0.065513, -0.063271, 0.473828, 0.181708, 0.482007, 0.163513, 0.136364, 0.106672, 0.135927, 0.104061, 0.073577, 0.118441, 0.125411, 0.337821, 0.14066, 0.145459, 0.142647, 0.118575, 0.125594, 0.074679, 0.105056]"
Cc1nc(-c2nc(C3CCOC3)no2)c(C)s1,"[-0.404526, 0.291036, -0.445937, 0.025301, 0.388682, -0.554084, 0.355866, -0.056372, -0.178002, 0.085756, -0.363913, 0.057712, -0.332344, -0.067315, 0.093905, -0.37361, 0.03401, 0.152569, 0.152569, 0.152569, 0.106397, 0.100152, 0.100152, 0.056814, 0.056814, 0.064897, 0.064897, 0.145335, 0.145335, 0.145335]"
O(c1c(-c2nc(N)c(C#N)c(C3C[NH2+]CCC3)c2)c(O)ccc1)CC,"[-0.274072, 0.262349, -0.243972, 0.329067, -0.543992, 0.468312, -0.647424, -0.206312, 0.338309, -0.528438, 0.143034, -0.045386, -0.034927, -0.204629, -0.004789, -0.150664, -0.15588, -0.30238, 0.330001, -0.545506, -0.295084, -0.035416, -0.286634, 0.121009, -0.371129, 0.386952, 0.373249, 0.099341, 0.100344, 0.114378, 0.385153, 0.380539, 0.100181, 0.103688, 0.102314, 0.084944, 0.087966, 0.080791, 0.140313, 0.466174, 0.141707, 0.114322, 0.131213, 0.067413, 0.070863, 0.123493, 0.111152, 0.118063]"
CNS(=O)(=O)CC1CCCN1C(=O)C1CC1c1ccco1,"[-0.151668, -0.516632, 1.26293, -0.666572, -0.666572, -0.398123, 0.162078, -0.183859, -0.132702, -0.018833, -0.167987, 0.536124, -0.676969, -0.170212, -0.231929, -0.085877, 0.211562, -0.268798, -0.209519, -0.00357, -0.169689, 0.105272, 0.105272, 0.105272, 0.365926, 0.169512, 0.169512, 0.062925, 0.096602, 0.096602, 0.087948, 0.087948, 0.079547, 0.079547, 0.131889, 0.132001, 0.132001, 0.112667, 0.155028, 0.146685, 0.124658]"
O=c1oc(Cl)cc2oc(=O)n(-c3ccccc3)c(=O)c12,"[-0.556345, 0.650081, -0.251635, 0.401479, -0.031673, -0.378534, 0.41764, -0.233553, 0.712187, -0.568086, -0.279582, 0.176734, -0.166799, -0.077988, -0.091677, -0.077988, -0.166799, 0.582211, -0.546638, -0.384266, 0.236134, 0.142351, 0.117471, 0.115454, 0.117471, 0.142351]"
CC(C)(CO)[NH2+]C(C#N)c1c(F)cccc1Cl,"[-0.430688, 0.330718, -0.430688, 0.026721, -0.583979, -0.307352, 0.105841, 0.282964, -0.419339, -0.167589, 0.285733, -0.137963, -0.224054, -0.012079, -0.171591, 0.127713, -0.062303, 0.140659, 0.140659, 0.140659, 0.140659, 0.140659, 0.140659, 0.088389, 0.088389, 0.443576, 0.352276, 0.352276, 0.161027, 0.167774, 0.138374, 0.151902]"
Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc12,"[-0.238529, 0.022782, 0.031997, -0.27998, 0.737556, -0.823129, -0.823587, 0.407071, -0.677816, -0.100524, -0.213528, 0.198147, -0.139044, 0.101855, -0.174081, -0.061347, -0.057153, 0.043253, -0.247708, -0.06605, -0.060635, -0.273719, 0.163335, 0.144649, 0.127769, 0.128699, 0.155305, 0.147124, 0.091884, 0.113126, 0.12965, 0.126463, 0.344416, 0.140931, 0.139826, 0.14796, 0.138872, 0.124086, 0.081122, 0.118051, 0.130903]"
Cc1cc(C)c(C)c(-c2c(C(=O)[O-])c(C)nn2C)c1C,"[-0.362021, 0.092479, -0.23025, 0.092479, -0.362021, 0.05544, -0.361451, -0.0886, 0.096837, -0.274247, 0.748523, -0.830433, -0.822633, 0.239707, -0.378471, -0.521221, 0.189016, -0.249003, 0.05544, -0.361451, 0.116335, 0.116335, 0.116335, 0.111406, 0.116335, 0.116335, 0.116335, 0.115409, 0.115409, 0.115409, 0.129277, 0.129277, 0.129277, 0.127395, 0.127395, 0.127395, 0.115409, 0.115409, 0.115409]"
Cc1cc(OC(C)c2nc(C3CC3)n[nH]2)c2c(C)c(C)c(=O)oc2c1,"[-0.376894, 0.236089, -0.326583, 0.263183, -0.232089, 0.1706, -0.390265, 0.281494, -0.577647, 0.346087, -0.091629, -0.215503, -0.215503, -0.401073, -0.138376, -0.196886, 0.195868, -0.375596, -0.105468, -0.337922, 0.578487, -0.660462, -0.270169, 0.283045, -0.319042, 0.127736, 0.127736, 0.127736, 0.129921, 0.095944, 0.133724, 0.133724, 0.133724, 0.113174, 0.11723, 0.11723, 0.11723, 0.11723, 0.364547, 0.134628, 0.134628, 0.134628, 0.122466, 0.122466, 0.122466, 0.148086]"
Cc1nnnn1CCCn1ncc(N2CCC(C[NH3+])C2)cc1=O,"[-0.430806, 0.356492, -0.405048, -0.137216, -0.18067, 0.085154, -0.044079, -0.175889, -0.045822, 0.055871, -0.241459, -0.057711, 0.208483, -0.064115, -0.021604, -0.179964, -0.008678, 0.008095, -0.451884, -0.056129, -0.405591, 0.485037, -0.718256, 0.164862, 0.164862, 0.164862, 0.120627, 0.120627, 0.09745, 0.09745, 0.098758, 0.098758, 0.123827, 0.080195, 0.080195, 0.096582, 0.096582, 0.080112, 0.101976, 0.101976, 0.402039, 0.402039, 0.402039, 0.087529, 0.087529, 0.154908]"
CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,"[-0.324716, -0.132744, 0.221384, -0.393312, -0.439697, 0.610855, -0.695152, -0.301543, 0.012389, -0.16512, 0.519307, -0.585455, -0.144973, -0.064444, -0.103949, -0.038355, -0.178468, 0.220448, -0.223283, 0.568835, -0.600069, 0.002798, -0.234111, -0.461374, 0.38965, 0.101242, 0.101242, 0.101242, 0.075263, 0.075263, 0.04774, 0.114916, 0.114916, 0.114916, 0.347027, 0.13183, 0.13183, 0.094765, 0.094765, 0.12414, 0.1216, 0.127258, 0.136307, 0.128278, 0.128278, 0.128278]"
CCOC(=O)c1nnnn1C(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.362537, 0.124117, -0.256447, 0.54748, -0.519342, 0.098157, -0.29489, -0.101032, -0.11205, 0.089136, 0.082217, -0.38055, 0.152694, -0.317381, 0.098093, -0.152289, 0.7693, -0.249969, -0.249969, -0.249969, -0.084624, 0.072667, -0.057578, 0.122056, 0.122056, 0.122056, 0.082928, 0.082928, 0.125978, 0.13285, 0.13285, 0.13285, 0.124578, 0.173637]"
O=C1CC(c2ncnn2C2CCCCC2)C2(CCCCC2)O1,"[-0.647743, 0.682526, -0.30824, -0.124824, 0.264848, -0.521733, 0.161846, -0.3835, 0.068801, 0.105629, -0.181695, -0.116892, -0.128776, -0.116892, -0.181695, 0.292301, -0.220005, -0.110007, -0.125347, -0.110007, -0.220005, -0.338547, 0.164604, 0.164604, 0.125146, 0.143008, 0.04921, 0.086729, 0.086729, 0.074029, 0.074029, 0.072591, 0.072591, 0.074029, 0.074029, 0.086729, 0.086729, 0.099885, 0.099885, 0.071793, 0.071793, 0.069233, 0.069233, 0.071793, 0.071793, 0.099885, 0.099885]"
CC(C)([NH2+]Cc1ccccc1N)C(O)c1ccccc1,"[-0.423652, 0.289638, -0.423652, -0.265999, -0.031556, -0.061643, -0.127082, -0.153537, -0.082625, -0.2292, 0.255621, -0.687738, 0.135008, -0.579719, 0.027847, -0.137821, -0.096355, -0.105499, -0.096355, -0.137821, 0.136199, 0.136199, 0.136199, 0.136199, 0.136199, 0.136199, 0.336659, 0.336659, 0.124225, 0.124225, 0.113676, 0.104363, 0.10814, 0.126535, 0.347778, 0.347778, 0.065769, 0.44007, 0.109274, 0.106991, 0.106539, 0.106991, 0.109274]"
CCn1nc(C2CCOCC2)nc1C1(c2ccccc2)CC1,"[-0.349165, 0.010178, 0.110474, -0.452432, 0.331237, -0.035883, -0.194061, 0.071115, -0.363859, 0.071115, -0.194061, -0.58465, 0.258601, 0.030609, 0.055219, -0.142729, -0.093793, -0.106591, -0.093793, -0.142729, -0.235518, -0.235518, 0.117083, 0.117083, 0.117083, 0.088207, 0.088207, 0.082604, 0.091865, 0.091865, 0.063651, 0.063651, 0.063651, 0.063651, 0.091865, 0.091865, 0.110977, 0.108925, 0.107206, 0.108925, 0.110977, 0.126723, 0.126723, 0.126723, 0.126723]"
S1c2c(cc(O)cc2)C(SCC[NH2+]C)=Cc2c1cccc2,"[-0.160718, 0.001742, 0.059919, -0.294543, 0.34492, -0.559642, -0.219032, -0.102988, 0.026327, -0.142291, -0.180609, 0.016687, -0.155149, -0.198672, -0.164007, 0.070748, 0.033081, -0.131493, -0.086834, -0.095891, -0.133149, 0.15229, 0.466494, 0.138953, 0.116907, 0.125188, 0.123936, 0.111378, 0.107209, 0.365088, 0.36258, 0.132381, 0.135229, 0.134509, 0.131157, 0.116523, 0.114013, 0.112573, 0.125186]"
Cc1ccc2c(c1)NC(C)(C(C)C)C(=O)N2C(C(=O)[O-])C(C)C,"[-0.367473, 0.157926, -0.195932, -0.174614, 0.063944, 0.162229, -0.270787, -0.472234, 0.157435, -0.3906, 0.055277, -0.354183, -0.354183, 0.446504, -0.55588, -0.154378, -0.044958, 0.687988, -0.82794, -0.816085, 0.098272, -0.359265, -0.359265, 0.115312, 0.115312, 0.115312, 0.111699, 0.117057, 0.13526, 0.318566, 0.122389, 0.122389, 0.122389, 0.04879, 0.107761, 0.107761, 0.107761, 0.107761, 0.107761, 0.107761, 0.104525, 0.055302, 0.102888, 0.102888, 0.102888, 0.102888, 0.102888, 0.102888]"
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]"
Cc1nc(C[NH+](C)C(CO)c2cccc(F)c2)sc1C,"[-0.379633, 0.20893, -0.449094, 0.157449, -0.1196, 0.018095, -0.241379, 0.00843, 0.068104, -0.594087, 0.078945, -0.177756, -0.050526, -0.233658, 0.309133, -0.169873, -0.281433, 0.021112, 0.017095, -0.35358, 0.129806, 0.129806, 0.129806, 0.160426, 0.160426, 0.303341, 0.145449, 0.145449, 0.145449, 0.143089, 0.083257, 0.083257, 0.437657, 0.128482, 0.118233, 0.147164, 0.167623, 0.134868, 0.134868, 0.134868]"
COc1cccc(F)c1C(O)c1ccc(F)cc1,"[-0.132636, -0.201582, 0.241001, -0.266424, -0.036308, -0.280381, 0.285647, -0.157058, -0.207154, 0.232587, -0.624495, 0.003973, -0.101678, -0.234182, 0.290873, -0.175172, -0.234182, -0.101678, 0.107292, 0.107292, 0.107292, 0.128624, 0.112654, 0.141758, 0.046726, 0.431424, 0.112479, 0.145415, 0.145415, 0.112479]"
COCc1nc(C(F)(F)F)ncc1Br,"[-0.129384, -0.282477, -0.00865, 0.248779, -0.377244, 0.205564, 0.71528, -0.238663, -0.238663, -0.238663, -0.349556, 0.124606, -0.007276, -0.044936, 0.098047, 0.098047, 0.098047, 0.089228, 0.089228, 0.148684]"
O(c1c(C)c(N2CC[NH2+]CC2)ccc1)Cc1ccccc1,"[-0.226055, 0.209096, -0.034572, -0.344432, 0.127611, -0.216671, -0.065851, -0.026601, -0.189102, -0.031027, -0.06149, -0.231048, -0.070195, -0.262906, 0.024976, 0.071332, -0.161091, -0.095785, -0.115171, -0.099002, -0.153033, 0.10478, 0.118372, 0.118674, 0.07455, 0.106201, 0.112996, 0.10925, 0.389585, 0.357151, 0.11421, 0.108601, 0.07607, 0.106156, 0.11457, 0.111237, 0.125568, 0.082338, 0.081666, 0.11688, 0.106131, 0.105857, 0.107887, 0.102285]"
CCn1ccnc1Oc1ccc(N)cc1C(F)(F)F,"[-0.349389, 0.043481, -0.057427, -0.145198, -0.058653, -0.58935, 0.454447, -0.264304, 0.222683, -0.179096, -0.18747, 0.301207, -0.72415, -0.209521, -0.2198, 0.78145, -0.253999, -0.253999, -0.253999, 0.120038, 0.120038, 0.120038, 0.081732, 0.081732, 0.142049, 0.128201, 0.139808, 0.139309, 0.362534, 0.362534, 0.145072]"
Clc1cc([C@@H](C(=O)OC)[C@@H]2[N@H+](C)CCCC2)ccc1,"[-0.142656, 0.166867, -0.215799, 0.103909, -0.226585, 0.62197, -0.566213, -0.2494, -0.128267, 0.107965, 1.5e-05, -0.238894, -0.034631, -0.15575, -0.119315, -0.201612, -0.15843, -0.062595, -0.165445, 0.135214, 0.154592, 0.121748, 0.111479, 0.111038, 0.100389, 0.343668, 0.147277, 0.130337, 0.143705, 0.10935, 0.113112, 0.087911, 0.101871, 0.085907, 0.077971, 0.093093, 0.111356, 0.130455, 0.119444, 0.134949]"
Cc1ccnn1C(C)C(=O)NCC(O)C[NH+](C)C,"[-0.398013, 0.202058, -0.317391, 0.00198, -0.383829, 0.075227, 0.024285, -0.373641, 0.523993, -0.607543, -0.36564, -0.059525, 0.205362, -0.641523, -0.118757, 0.08603, -0.248138, -0.248138, 0.139702, 0.139702, 0.139702, 0.154898, 0.128042, 0.114184, 0.130512, 0.130512, 0.130512, 0.314681, 0.11789, 0.11789, 0.053702, 0.368984, 0.127541, 0.127541, 0.32274, 0.147411, 0.147411, 0.147411, 0.147411, 0.147411, 0.147411]"
CCc1ncnc(N(C)CC(C)c2nnn[n-]2)c1F,"[-0.311147, -0.133751, 0.20815, -0.488577, 0.258857, -0.47386, 0.267401, -0.099105, -0.228336, -0.057847, -0.01061, -0.346935, 0.30039, -0.42261, -0.252382, -0.252382, -0.42261, 0.055571, -0.116079, 0.101773, 0.101773, 0.101773, 0.098136, 0.098136, 0.088933, 0.11205, 0.11205, 0.11205, 0.086118, 0.086118, 0.083484, 0.11449, 0.11449, 0.11449]"
COc1ccc(CCc2ncccc2O)cc1S(=O)(=O)[O-],"[-0.121555, -0.286777, 0.253807, -0.196756, -0.105186, 0.10409, -0.162358, -0.181448, 0.162284, -0.45508, 0.056256, -0.126162, -0.191007, 0.245323, -0.514565, -0.126903, -0.207262, 1.319901, -0.78732, -0.78732, -0.769045, 0.101451, 0.101451, 0.101451, 0.144011, 0.125825, 0.09022, 0.09022, 0.09171, 0.09171, 0.084754, 0.122886, 0.148222, 0.459136, 0.124037]"
Cc1nc2c(Cl)cc(C(F)(F)F)cn2c1C(C)C#N,"[-0.386519, 0.238661, -0.572187, 0.241823, 0.066659, -0.073234, -0.147458, -0.1718, 0.768781, -0.250234, -0.250234, -0.250234, 0.001628, 0.028875, -0.020042, 0.001398, -0.349553, 0.344667, -0.528073, 0.137456, 0.137456, 0.137456, 0.170439, 0.171639, 0.167435, 0.128399, 0.128399, 0.128399]"
Cc1csc2c(NC3CC[NH+](Cc4ccccc4)CC3)ncnc12,"[-0.349308, 0.080215, -0.217799, 0.063884, -0.199844, 0.413711, -0.386042, 0.170549, -0.213831, -0.031491, -0.008051, -0.102146, 0.061658, -0.146053, -0.09466, -0.095132, -0.09466, -0.146053, -0.031491, -0.213831, -0.547932, 0.280183, -0.521695, 0.209401, 0.121719, 0.121719, 0.121719, 0.182511, 0.334306, 0.068255, 0.112271, 0.112271, 0.117769, 0.117769, 0.325409, 0.130851, 0.130851, 0.123301, 0.110706, 0.110007, 0.110706, 0.123301, 0.117769, 0.117769, 0.112271, 0.112271, 0.084896]"
O=C1OC2(O)C(=C1C)CC1(C)C(=C2)C(O)CCC1C,"[-0.604977, 0.602408, -0.413348, 0.490542, -0.630967, -0.00194, -0.050217, -0.332897, -0.203356, 0.131207, -0.386849, 0.03226, -0.29604, 0.229739, -0.637942, -0.207382, -0.155884, 0.023847, -0.362185, 0.462113, 0.128746, 0.128637, 0.130913, 0.112411, 0.106306, 0.12022, 0.115595, 0.118642, 0.134442, 0.049426, 0.435092, 0.094187, 0.087638, 0.079205, 0.086026, 0.056342, 0.110677, 0.111676, 0.105685]"
CCSc1nnc(C(F)F)n1NC(=O)c1ccnn1C(F)F,"[-0.314271, -0.076897, -0.033026, 0.19594, -0.346986, -0.308654, 0.121, 0.385564, -0.212914, -0.208657, 0.090472, -0.325021, 0.507425, -0.558919, -0.008595, -0.206481, 0.024458, -0.318257, 0.031583, 0.504879, -0.218322, -0.209149, 0.119469, 0.119469, 0.119469, 0.108933, 0.108933, 0.109395, 0.366464, 0.18945, 0.147804, 0.095444]"
S(C1=C(C#N)[C@H](c2oc(C)cc2)CC(=O)N1)CC,"[-0.128795, 0.203312, -0.124747, 0.324244, -0.560742, -0.009616, 0.178035, -0.228791, 0.278175, -0.411769, -0.281701, -0.241609, -0.314843, 0.647314, -0.630638, -0.388052, -0.077629, -0.313506, 0.117979, 0.136435, 0.136435, 0.136435, 0.154066, 0.156522, 0.154223, 0.154223, 0.382983, 0.103015, 0.103015, 0.115342, 0.115342, 0.115342]"
NC1=Nc2nc3ccccc3n2[C@H](C=Cc2ccccc2)N1,"[-0.677889, 0.646306, -0.750428, 0.500824, -0.698678, 0.169704, -0.17968, -0.12469, -0.117329, -0.18625, 0.107716, -0.199376, 0.288482, -0.198054, -0.114722, 0.097985, -0.147379, -0.096573, -0.105287, -0.096573, -0.147379, -0.48673, 0.399584, 0.399584, 0.12375, 0.104874, 0.106811, 0.121787, 0.080669, 0.128459, 0.120467, 0.111257, 0.107262, 0.104397, 0.107262, 0.111257, 0.38858]"
CN(C1(C[NH3+])CCCCC1)S(=O)(=O)CC1CCCO1,"[-0.219696, -0.343415, 0.22174, -0.047442, -0.420016, -0.217643, -0.116267, -0.120114, -0.116267, -0.217643, 1.206672, -0.639133, -0.639133, -0.413627, 0.246955, -0.194316, -0.148778, 0.071749, -0.361485, 0.119486, 0.119486, 0.119486, 0.110714, 0.110714, 0.388549, 0.388549, 0.388549, 0.099867, 0.099867, 0.073143, 0.073143, 0.066943, 0.066943, 0.073143, 0.073143, 0.099867, 0.099867, 0.180623, 0.180623, 0.05145, 0.093277, 0.093277, 0.086959, 0.086959, 0.061619, 0.061619]"
OC1C(=Cc2ccccn2)CCCC1=Cc1ccccn1,"[-0.625354, 0.175224, 0.055755, -0.259948, 0.28921, -0.182444, -0.023957, -0.155151, 0.110605, -0.470691, -0.169563, -0.106543, -0.169563, 0.055755, -0.259948, 0.28921, -0.182444, -0.023957, -0.155151, 0.110605, -0.470691, 0.424892, 0.07023, 0.122209, 0.126363, 0.117912, 0.125105, 0.089985, 0.090667, 0.090667, 0.074054, 0.074054, 0.090667, 0.090667, 0.122209, 0.126363, 0.117912, 0.125105, 0.089985]"
Cc1ccc(S(=O)(=O)NCC(C)C)c2c1NCCC2,"[-0.367681, 0.082539, -0.148948, -0.128866, -0.172827, 1.228157, -0.673801, -0.673801, -0.539048, 0.005479, 0.105064, -0.366567, -0.366567, 0.023507, 0.125327, -0.425895, 0.021998, -0.14297, -0.160168, 0.124277, 0.124277, 0.124277, 0.121933, 0.108888, 0.354195, 0.068067, 0.068067, 0.052266, 0.107969, 0.107969, 0.107969, 0.107969, 0.107969, 0.107969, 0.303369, 0.066524, 0.066524, 0.08507, 0.08507, 0.087226, 0.087226]"
CCCn1c(C)nnc1C1(CCC)CC[NH2+]CC1,"[-0.320032, -0.104421, -0.035844, -0.096601, 0.359759, -0.421945, -0.454711, -0.382788, 0.237305, 0.080932, -0.184239, -0.07422, -0.323057, -0.215842, 0.004531, -0.207355, 0.004531, -0.215842, 0.10615, 0.10615, 0.10615, 0.077951, 0.077951, 0.100935, 0.100935, 0.152206, 0.152206, 0.152206, 0.084809, 0.084809, 0.066592, 0.066592, 0.101774, 0.101774, 0.101774, 0.106001, 0.106001, 0.106929, 0.106929, 0.378574, 0.378574, 0.106929, 0.106929, 0.106001, 0.106001]"
Cc1ccc(C(C)n2c(N)cc(=O)[nH]c2=O)s1,"[-0.360583, 0.103956, -0.212582, -0.137668, -0.04798, 0.168778, -0.376881, -0.274484, 0.482405, -0.642692, -0.555876, 0.617475, -0.7449, -0.505283, 0.675595, -0.64038, -0.029975, 0.128021, 0.128021, 0.128021, 0.132436, 0.12714, 0.107119, 0.124508, 0.124508, 0.124508, 0.388699, 0.388699, 0.178218, 0.401177]"
COc1cc(C(C#N)CC(C)C)cc(OC)c1OC,"[-0.124606, -0.211669, 0.191548, -0.311219, 0.114317, -0.054412, 0.364572, -0.552703, -0.184126, 0.125484, -0.365762, -0.365762, -0.311219, 0.191548, -0.211669, -0.124606, 0.010591, -0.238509, -0.134777, 0.104207, 0.104207, 0.104207, 0.136765, 0.135098, 0.094364, 0.094364, 0.042651, 0.105591, 0.105591, 0.105591, 0.105591, 0.105591, 0.105591, 0.136765, 0.104207, 0.104207, 0.104207, 0.098063, 0.098063, 0.098063]"
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]"
CCC1C(=O)CC2C3CCC4CC(O)C5(O)CC4(CO5)C3CCC12C,"[-0.321308, -0.080902, -0.170842, 0.532068, -0.580835, -0.317034, -0.038415, -0.015625, -0.154266, -0.160014, -0.010082, -0.225015, 0.138494, -0.632145, 0.453177, -0.652919, -0.320184, 0.065168, 0.024941, -0.422612, -0.045819, -0.147999, -0.178045, 0.137559, -0.381771, 0.102088, 0.102088, 0.102088, 0.068808, 0.068808, 0.108616, 0.131096, 0.131096, 0.056223, 0.057219, 0.076324, 0.076324, 0.077563, 0.077563, 0.064576, 0.091352, 0.091352, 0.049368, 0.442829, 0.438834, 0.121024, 0.121024, 0.06967, 0.06967, 0.053546, 0.078082, 0.078082, 0.076231, 0.076231, 0.115548, 0.115548, 0.115548]"
FCCc1n2c(nc1)c(N1CC[NH2+]CC1)ncc2,"[-0.21686, 0.122939, -0.238145, 0.097891, 0.041877, 0.160824, -0.451698, -0.067398, 0.258243, -0.155628, -0.067252, -0.033567, -0.197982, -0.033247, -0.05867, -0.456441, 0.027171, -0.109258, 0.061183, 0.059857, 0.116737, 0.124026, 0.141343, 0.094658, 0.100793, 0.121332, 0.103967, 0.37164, 0.390466, 0.112498, 0.122749, 0.093665, 0.102679, 0.11356, 0.14605]"
COc1c(Cl)cnn(Cc2ccccc2)c1=O,"[-0.138491, -0.156613, 0.087876, 0.015264, -0.05494, -0.002255, -0.261831, 0.071475, -0.090557, 0.073514, -0.143464, -0.093636, -0.099178, -0.094682, -0.147591, 0.397795, -0.624657, 0.115985, 0.118603, 0.112082, 0.146761, 0.113772, 0.111925, 0.11099, 0.108468, 0.104642, 0.109586, 0.109157]"
O=C(COc1ccc(F)cc1F)Nc1nnc(-c2ccco2)s1,"[-0.588689, 0.613203, -0.102705, -0.232344, 0.120997, -0.176522, -0.235741, 0.299545, -0.166863, -0.354104, 0.221428, -0.139218, -0.410874, 0.327956, -0.339651, -0.276114, 0.107473, 0.140513, -0.18366, -0.19432, 0.058024, -0.157306, 0.035076, 0.147648, 0.147648, 0.144703, 0.152611, 0.18999, 0.388484, 0.163192, 0.159458, 0.14016]"
CN(Cc1ccccc1)S(=O)(=O)N1CC(C)(C)C(C)(O)C1,"[-0.212783, -0.275044, -0.063114, 0.083245, -0.147764, -0.093217, -0.1046, -0.093217, -0.147764, 1.192599, -0.617935, -0.617935, -0.302398, -0.05921, 0.128517, -0.377193, -0.377193, 0.344694, -0.434943, -0.64431, -0.088042, 0.116014, 0.116014, 0.116014, 0.089264, 0.089264, 0.113328, 0.106484, 0.107129, 0.106484, 0.113328, 0.077807, 0.077807, 0.115136, 0.115136, 0.115136, 0.115136, 0.115136, 0.115136, 0.128072, 0.128072, 0.128072, 0.425814, 0.088914, 0.088914]"
O=C([O-])CC1(c2ccc3c(c2)OCCO3)CNC(=O)NC1,"[-0.780626, 0.736656, -0.872569, -0.339523, 0.095228, 0.052944, -0.159742, -0.194968, 0.137175, 0.148479, -0.252823, -0.273299, 0.018435, 0.02297, -0.27738, -0.011827, -0.466038, 0.701509, -0.799801, -0.496923, -0.002108, 0.11899, 0.107172, 0.111083, 0.134547, 0.133648, 0.104005, 0.08355, 0.080484, 0.103951, 0.059894, 0.094399, 0.370368, 0.361744, 0.086318, 0.064079]"
o1c([C@@H]2n3ncnc3N=C(COC)/C2=C(\OC)O)ccc1,"[-0.154209, 0.147671, 0.056002, 0.052001, -0.399851, 0.183828, -0.600606, 0.442032, -0.590159, 0.299236, -0.013798, -0.296802, -0.127866, -0.320581, 0.528498, -0.188617, -0.161972, -0.469361, -0.232181, -0.206343, 0.024928, 0.11618, 0.143695, 0.078778, 0.078778, 0.09639, 0.09639, 0.09639, 0.136025, 0.136025, 0.136025, 0.474183, 0.159863, 0.150208, 0.129218]"
C[NH2+]C(C)Cc1csc(C(C)CN(C)c2ccccc2)n1,"[-0.210593, -0.176875, 0.197502, -0.402791, -0.251706, 0.238843, -0.285002, 0.059443, 0.179533, 0.010404, -0.354661, -0.053679, -0.201965, -0.211339, 0.177195, -0.199917, -0.083109, -0.132068, -0.083109, -0.199917, -0.464664, 0.136319, 0.136319, 0.136319, 0.36034, 0.36034, 0.081811, 0.131359, 0.131359, 0.131359, 0.116402, 0.116402, 0.189203, 0.085945, 0.117188, 0.117188, 0.117188, 0.071022, 0.071022, 0.097066, 0.097066, 0.097066, 0.119703, 0.103693, 0.103399, 0.103693, 0.119703]"
O=C1NC(=O)C(CC(C)(C)C)(CCCC)C(=O)N1,"[-0.658534, 0.751418, -0.512316, 0.589206, -0.54905, -0.096793, -0.209851, 0.273393, -0.389323, -0.389323, -0.389323, -0.159437, -0.135732, -0.067271, -0.328683, 0.589206, -0.54905, -0.512316, 0.414133, 0.096027, 0.096027, 0.109608, 0.109608, 0.109608, 0.109608, 0.109608, 0.109608, 0.109608, 0.109608, 0.109608, 0.087269, 0.087269, 0.069787, 0.069787, 0.064838, 0.064838, 0.097734, 0.097734, 0.097734, 0.414133]"
CCC(=O)N1C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C,"[-0.306009, -0.214424, 0.555959, -0.642509, -0.252679, 0.168208, -0.398729, -0.061328, -0.354437, 1.156595, -0.635925, -0.635925, -0.135569, -0.06725, -0.148751, 0.197761, -0.386211, -0.148751, -0.06725, 0.196077, 0.061253, -0.359328, -0.359328, 0.104602, 0.104602, 0.104602, 0.117553, 0.117553, 0.058046, 0.121767, 0.121767, 0.121767, 0.0991, 0.0991, 0.127313, 0.12739, 0.129018, 0.129018, 0.129018, 0.12739, 0.127313, 0.061542, 0.061066, 0.10817, 0.10817, 0.10817, 0.10817, 0.10817, 0.10817]"
S(c1ccc(C)cc1)CC(=O)C1=C(O)CCCC1=O,"[-0.167812, 0.059484, -0.119797, -0.156601, 0.170354, -0.379347, -0.156917, -0.120473, -0.287218, 0.558915, -0.561423, -0.380147, 0.449287, -0.472638, -0.258704, -0.096686, -0.261622, 0.509552, -0.60328, 0.116917, 0.116632, 0.122993, 0.120707, 0.120448, 0.116672, 0.112438, 0.132298, 0.147295, 0.475557, 0.137746, 0.141124, 0.092056, 0.083283, 0.125614, 0.113297]"
CC1=c2c(C)nn(-c3cccc(Cl)c3C)c2=NC(=O)C1,"[-0.410085, 0.334855, -0.223849, 0.303252, -0.405297, -0.377815, 0.040586, 0.092685, -0.168551, -0.062524, -0.151511, 0.098949, -0.121351, 0.04856, -0.366259, 0.360374, -0.644337, 0.651739, -0.701279, -0.369768, 0.152062, 0.152062, 0.152062, 0.146492, 0.146492, 0.146492, 0.136535, 0.122679, 0.136807, 0.129115, 0.129115, 0.129115, 0.196299, 0.196299]"
CC(=O)c1cc(C(=O)c2ccco2)nn1-c1ccccc1,"[-0.495251, 0.533966, -0.540832, -0.004512, -0.223095, 0.07343, 0.378442, -0.57172, 0.065477, -0.147781, -0.200279, 0.081057, -0.131895, -0.310785, 0.150907, 0.133321, -0.164185, -0.070542, -0.097456, -0.070542, -0.164185, 0.166827, 0.166827, 0.166827, 0.178914, 0.17187, 0.168712, 0.149267, 0.128563, 0.117466, 0.11516, 0.117466, 0.128563]"
S1C[C@]([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)(C)CC1,"[-0.17321, -0.227361, 0.320661, -0.233059, -0.152374, 0.524919, -0.574541, -0.205677, 0.084803, 0.294643, -0.474739, -0.156649, -0.161703, 0.101821, 0.301597, -0.487565, -0.437336, -0.217871, -0.119917, 0.132521, 0.137635, 0.365232, 0.364785, 0.178814, 0.139169, 0.163054, 0.120589, 0.116664, 0.113498, 0.120703, 0.144561, 0.13951, 0.145971, 0.149853, 0.125803, 0.120468, 0.096755, 0.117973]"
Brc1c2oc(=O)cc(C)c2ccc1O,"[-0.050442, -0.160535, 0.246029, -0.261798, 0.647058, -0.659439, -0.384076, 0.256645, -0.39044, -0.109403, -0.073099, -0.220381, 0.329199, -0.492401, 0.172284, 0.143292, 0.143292, 0.143292, 0.131231, 0.149894, 0.439797]"
O=C1N(c2ccccc2)N=C(c2ccccc2)C1C(=O)C,"[-0.548118, 0.51964, -0.032448, 0.161793, -0.181971, -0.076488, -0.115671, -0.0802, -0.183749, -0.299257, 0.199881, 0.019681, -0.122603, -0.092933, -0.085669, -0.096279, -0.117537, -0.328257, 0.603041, -0.53247, -0.49648, 0.120708, 0.114368, 0.109418, 0.11316, 0.126689, 0.118296, 0.115323, 0.112521, 0.116829, 0.118367, 0.213579, 0.167867, 0.178944, 0.160025]"
CC1(C)NC(=O)C2C(NC(=O)C3CCCC3)CCN2C1=O,"[-0.403286, 0.252458, -0.403286, -0.441971, 0.54989, -0.653154, -0.054013, 0.150382, -0.449082, 0.576692, -0.706695, -0.098657, -0.131742, -0.117095, -0.117095, -0.131742, -0.201773, -0.007815, -0.161383, 0.461885, -0.637634, 0.130088, 0.130088, 0.130088, 0.130088, 0.130088, 0.130088, 0.370018, 0.121627, 0.073836, 0.344978, 0.075638, 0.075065, 0.075065, 0.066587, 0.066587, 0.066587, 0.066587, 0.075065, 0.075065, 0.108462, 0.108462, 0.087477, 0.087477]"
CC(c1nnc(-c2ccncc2)n1C)C(F)(F)F,"[-0.328552, -0.207897, 0.259728, -0.356186, -0.379341, 0.232121, 0.062215, -0.164456, 0.114336, -0.415741, 0.114336, -0.164456, -7e-06, -0.234812, 0.761718, -0.252199, -0.252199, -0.252199, 0.127102, 0.127102, 0.127102, 0.176742, 0.142451, 0.101867, 0.101867, 0.142451, 0.138969, 0.138969, 0.138969]"
P([O-])([O-])(=O)C1(OCCn2c(=O)[nH]c(=O)c(C)c2)CCCCC1,"[1.219932, -0.988098, -0.988098, -1.019644, 0.071859, -0.317994, 0.058022, -0.07222, -0.113346, 0.634773, -0.627555, -0.476588, 0.542789, -0.593301, -0.0901, -0.340852, 0.018642, -0.173836, -0.109712, -0.11981, -0.109712, -0.173836, 0.052229, 0.052229, 0.100789, 0.100789, 0.351044, 0.120302, 0.120302, 0.120302, 0.130863, 0.069446, 0.069446, 0.057941, 0.057941, 0.055143, 0.055143, 0.057941, 0.057941, 0.069446, 0.069446]"
CC(C)c1nn(CC[NH+](C)C)c(Cl)c1C(=O)[O-],"[-0.354968, 0.081275, -0.354968, 0.173556, -0.366359, 0.116019, -0.078029, -0.054158, 0.086078, -0.248723, -0.248723, 0.142059, -0.052421, -0.292224, 0.734729, -0.840378, -0.812179, 0.104627, 0.104627, 0.104627, 0.064982, 0.104627, 0.104627, 0.104627, 0.108194, 0.108194, 0.114582, 0.114582, 0.348608, 0.147085, 0.147085, 0.147085, 0.147085, 0.147085, 0.147085]"
COc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(C#N)O2)cc1,"[-0.127869, -0.244364, 0.266231, -0.227318, -0.090173, -0.023941, 0.221796, -0.33241, 0.10848, -0.270743, 0.165304, -0.231671, -0.126984, 0.154407, -0.235678, -0.124094, -0.248379, -0.06433, 0.304799, -0.422986, 0.279073, -0.479256, -0.267751, -0.090173, -0.227318, 0.106416, 0.106416, 0.106416, 0.132532, 0.112598, 0.147572, 0.142218, 0.109043, 0.109043, 0.109043, 0.109043, 0.109043, 0.109043, 0.138053, 0.147912, 0.147912, 0.147912, 0.112598, 0.132532]"
Oc1ccc(-c2nc(Cc3ccccc3)no2)cc1,"[-0.551021, 0.366146, -0.240806, -0.061814, -0.071087, 0.391058, -0.553383, 0.390224, -0.245833, 0.110726, -0.155315, -0.09346, -0.109589, -0.09346, -0.155315, -0.362775, -0.088912, -0.061814, -0.240806, 0.481408, 0.150688, 0.117539, 0.132114, 0.132114, 0.110834, 0.108325, 0.106828, 0.108325, 0.110834, 0.117539, 0.150688]"
O=C1c2ccccc2N2C(=O)CCC2(C(=O)[O-])N1Cc1ccccc1,"[-0.651759, 0.513266, -0.130904, -0.075144, -0.113093, -0.058374, -0.180546, 0.196218, -0.227213, 0.582145, -0.624635, -0.263655, -0.185208, 0.182507, 0.628349, -0.758546, -0.771915, -0.217597, -0.049094, 0.07563, -0.149443, -0.09214, -0.108841, -0.09214, -0.149443, 0.116166, 0.11756, 0.119356, 0.131036, 0.139225, 0.139225, 0.105605, 0.105605, 0.102626, 0.102626, 0.112218, 0.106565, 0.104978, 0.106565, 0.112218]"
COCc1c(C#N)oc2c(Cl)cc(Cl)cc12,"[-0.135568, -0.297431, 0.048456, -0.021735, 0.122134, 0.283199, -0.425217, -0.168113, 0.147283, 0.080583, -0.074975, -0.202024, 0.163514, -0.12462, -0.17776, -0.006523, 0.097128, 0.097128, 0.097128, 0.085502, 0.085502, 0.170513, 0.155893]"
CCN(C(=O)n1nnn(-c2ccccc2Cl)c1=O)C1CCCCC1,"[-0.35831, 0.03043, -0.178991, 0.599089, -0.622557, -0.16707, -0.07608, -0.090558, -0.05915, 0.092378, -0.136119, -0.085502, -0.062772, -0.145924, 0.08409, -0.09416, 0.555424, -0.583394, 0.121005, -0.186106, -0.113653, -0.12568, -0.113653, -0.186106, 0.118145, 0.118145, 0.118145, 0.089605, 0.089605, 0.145049, 0.125193, 0.126196, 0.143307, 0.068358, 0.084543, 0.084543, 0.071354, 0.071354, 0.069017, 0.069017, 0.071354, 0.071354, 0.084543, 0.084543]"
Cc1cnn(C(=O)c2cc(C(F)(F)F)nn2C)c1,"[-0.354856, 0.086216, -0.024807, -0.305116, 0.058807, 0.483453, -0.530971, -0.024655, -0.191136, -0.048518, 0.767195, -0.249802, -0.249802, -0.249802, -0.299133, 0.259015, -0.264635, -0.12759, 0.125702, 0.125702, 0.125702, 0.149157, 0.157873, 0.142151, 0.142151, 0.142151, 0.155553]"
COc1cccc(OC)c1OC(C)(C)CC(=O)[O-],"[-0.126993, -0.231933, 0.171369, -0.249205, -0.067394, -0.249205, 0.171369, -0.231933, -0.126993, 0.048583, -0.330547, 0.427322, -0.431735, -0.431735, -0.379072, 0.758237, -0.882634, -0.789785, 0.100665, 0.100665, 0.100665, 0.126954, 0.113494, 0.126954, 0.100665, 0.100665, 0.100665, 0.122176, 0.122176, 0.122176, 0.122176, 0.122176, 0.122176, 0.123922, 0.123922]"
CC(C)C1[NH2+]C(CO)(CCO)C2CN(c3ccccc3)CC12,"[-0.362985, 0.062916, -0.362985, 0.104618, -0.301483, 0.202305, 0.028629, -0.576447, -0.25555, 0.150598, -0.616947, -0.096784, -0.058683, -0.190574, 0.182909, -0.21756, -0.081563, -0.157814, -0.081563, -0.21756, -0.054165, -0.074057, 0.112316, 0.112316, 0.112316, 0.068927, 0.112316, 0.112316, 0.112316, 0.104127, 0.352009, 0.352009, 0.090987, 0.090987, 0.426674, 0.117967, 0.117967, 0.051608, 0.051608, 0.43366, 0.096885, 0.075049, 0.075049, 0.116455, 0.103813, 0.102875, 0.103813, 0.116455, 0.07944, 0.07944, 0.093046]"
Cn1c(C(=O)N2CC[NH+](C)CC2)nc2c1CCN(c1ncccn1)C2,"[-0.236136, 0.024823, 0.116924, 0.463917, -0.621482, -0.144894, -0.06875, -0.073498, 0.043549, -0.251308, -0.075699, -0.050002, -0.535935, 0.098465, 0.055721, -0.195018, -0.011586, -0.214121, 0.485372, -0.485847, 0.170432, -0.23904, 0.168259, -0.473105, -0.06483, 0.136885, 0.134912, 0.137978, 0.122468, 0.123745, 0.146588, 0.106012, 0.339949, 0.142409, 0.157724, 0.143606, 0.12799, 0.143248, 0.120533, 0.115785, 0.093936, 0.113877, 0.089418, 0.081126, 0.102348, 0.140559, 0.101915, 0.092492, 0.098286]"
CC(=O)N1CCc2c([nH]c3ccccc23)C12C(=O)N(C)c1ccccc12,"[-0.479742, 0.620294, -0.684964, -0.198185, -0.010867, -0.159749, -0.065955, 0.069388, -0.325734, 0.1818, -0.201029, -0.111939, -0.140203, -0.139526, -0.045235, 0.057274, 0.44514, -0.582595, -0.09103, -0.207945, 0.125651, -0.183751, -0.073703, -0.118743, -0.0946, -0.073061, 0.156069, 0.156069, 0.156069, 0.084321, 0.084321, 0.100233, 0.100233, 0.347648, 0.127097, 0.101225, 0.101233, 0.111441, 0.125771, 0.125771, 0.125771, 0.134172, 0.114615, 0.112929, 0.124025]"
O=C(O[C@H](CC1CCCCC1)C)[C@H]1N(C#N)CC1,"[-0.614174, 0.608555, -0.298592, 0.265609, -0.23149, 0.047916, -0.154428, -0.122024, -0.121399, -0.11991, -0.155895, -0.404325, -0.000883, -0.177196, 0.445232, -0.642105, -0.007779, -0.187993, 0.048026, 0.089765, 0.08569, 0.047592, 0.070093, 0.068174, 0.06058, 0.060665, 0.062432, 0.063006, 0.064723, 0.063768, 0.063785, 0.06849, 0.126082, 0.126799, 0.121001, 0.149451, 0.10609, 0.098533, 0.111469, 0.114667]"
Cc1cc(C(C)NC(=O)c2cnc(N)c(Cl)c2)c(C)s1,"[-0.356258, 0.090828, -0.253303, -0.050334, 0.204653, -0.386586, -0.424494, 0.546317, -0.677016, -0.144592, 0.116603, -0.49384, 0.413771, -0.651849, -0.010926, -0.103099, -0.107505, 0.042148, -0.352811, -0.059542, 0.125551, 0.125551, 0.125551, 0.139322, 0.063298, 0.121374, 0.121374, 0.121374, 0.333666, 0.091967, 0.380379, 0.380379, 0.155163, 0.124295, 0.124295, 0.124295]"
C[NH+]1CC(C(=O)NCCc2cccs2)CC2OCCC12,"[-0.252172, 0.020295, -0.065221, -0.123586, 0.571047, -0.676075, -0.397127, 0.04367, -0.179526, 0.040154, -0.196067, -0.124159, -0.204001, 0.02614, -0.222347, 0.157127, -0.368781, 0.083896, -0.21415, 0.052316, 0.148355, 0.148355, 0.148355, 0.353766, 0.119826, 0.119826, 0.122121, 0.348446, 0.068284, 0.068284, 0.10687, 0.10687, 0.136246, 0.12939, 0.15816, 0.107025, 0.107025, 0.065766, 0.06716, 0.06716, 0.107713, 0.107713, 0.115848]"
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]"
COC(=O)c1cccc(Cl)c1Oc1nc(OC)cc(OC)n1,"[-0.127928, -0.247922, 0.615417, -0.571212, -0.141222, -0.084202, -0.076347, -0.115435, 0.057826, -0.078291, 0.20591, -0.284536, 0.595797, -0.592599, 0.498389, -0.219158, -0.124019, -0.471345, 0.498389, -0.219158, -0.124019, -0.592599, 0.114292, 0.114292, 0.114292, 0.129558, 0.127862, 0.145462, 0.111126, 0.111126, 0.111126, 0.185751, 0.111126, 0.111126, 0.111126]"
Clc1c(N2C(=O)C(C#N)=C(C)C2=C)ncc(Cl)c1,"[-0.057584, 0.057837, 0.275219, -0.250517, 0.537761, -0.581376, -0.188315, 0.353261, -0.482982, 0.191743, -0.389263, 0.146227, -0.325417, -0.375212, 0.04868, 0.125471, -0.093903, -0.150214, 0.147014, 0.162131, 0.162526, 0.191141, 0.18016, 0.130163, 0.185449]"
Cc1ccc(C#N)cc1S(=O)(=O)N(C)C(CCO)c1ccccc1,"[-0.397102, 0.211528, -0.14116, -0.055144, 0.039346, 0.320986, -0.49843, -0.079269, -0.173361, 1.163212, -0.628063, -0.628063, -0.299187, -0.224032, 0.104546, -0.226958, 0.140182, -0.643492, 0.050319, -0.138665, -0.089315, -0.105935, -0.089315, -0.138665, 0.136508, 0.136508, 0.136508, 0.146107, 0.14869, 0.154063, 0.115381, 0.115381, 0.115381, 0.056465, 0.09372, 0.09372, 0.048298, 0.048298, 0.43938, 0.110128, 0.107147, 0.107077, 0.107147, 0.110128]"
O=c1n(CC2=NCC(C)(C)CN2)cc(C)c(=O)[nH]1,"[-0.689472, 0.65212, -0.101735, -0.128498, 0.378744, -0.596888, -0.01501, 0.181638, -0.385858, -0.385858, -0.01606, -0.413866, 0.015775, -0.080756, -0.343241, 0.567342, -0.656578, -0.478036, 0.127707, 0.127707, 0.070067, 0.070067, 0.10976, 0.10976, 0.10976, 0.10976, 0.10976, 0.10976, 0.072845, 0.072845, 0.349516, 0.163298, 0.123475, 0.123475, 0.123475, 0.4132]"
CC(=O)c1c(O)ccc(O)c1OCc1ccccc1,"[-0.488255, 0.608625, -0.571493, -0.287308, 0.299218, -0.552685, -0.2643, -0.199385, 0.177695, -0.540243, 0.143966, -0.217825, 0.032312, 0.061765, -0.147099, -0.09691, -0.114267, -0.09691, -0.147099, 0.159996, 0.159996, 0.159996, 0.475187, 0.142367, 0.144468, 0.466341, 0.081198, 0.081198, 0.106647, 0.106086, 0.103985, 0.106086, 0.106647]"
COC(=O)c1cc(-c2cnc(=O)[nH]c2)ccc1Cl,"[-0.129364, -0.255951, 0.623342, -0.592975, -0.122149, -0.133722, 0.073152, -0.092756, 0.178413, -0.55996, 0.70525, -0.738899, -0.321105, 0.12701, -0.100846, -0.143871, 0.138235, -0.116593, 0.118319, 0.118319, 0.118319, 0.141954, 0.122948, 0.406962, 0.159478, 0.130562, 0.145929]"
COCCn1cnc2c1CC[NH2+]C21CC[NH2+]CC1,"[-0.137131, -0.29961, 0.040088, -0.068922, -0.018914, 0.091794, -0.512052, 0.018974, 0.064035, -0.202073, 0.008035, -0.246682, 0.219804, -0.248992, -0.008419, -0.19839, -0.008419, -0.248992, 0.096759, 0.096759, 0.096759, 0.066272, 0.066272, 0.109624, 0.109624, 0.145413, 0.123786, 0.123786, 0.120741, 0.120741, 0.362052, 0.362052, 0.132009, 0.132009, 0.119451, 0.119451, 0.374694, 0.374694, 0.119451, 0.119451, 0.132009, 0.132009]"
C[NH+]1CCN(c2ncnc3cccc(C(=O)[O-])c23)CC1,"[-0.244437, 0.04612, -0.069184, -0.057049, -0.178807, 0.347688, -0.461192, 0.285154, -0.518438, 0.255061, -0.180832, -0.044407, -0.12692, -0.046787, 0.691994, -0.819321, -0.784919, -0.113548, -0.057049, -0.069184, 0.143243, 0.143243, 0.143243, 0.339452, 0.122394, 0.122394, 0.106372, 0.106372, 0.09312, 0.124261, 0.118038, 0.126392, 0.106372, 0.106372, 0.122394, 0.122394]"
CN(CCc1ccncc1)c1cc(C(F)(F)F)cnc1N,"[-0.225662, -0.158097, -0.022129, -0.204742, 0.168479, -0.204853, 0.112513, -0.454657, 0.112513, -0.204853, 0.024688, -0.111747, -0.241262, 0.774065, -0.262883, -0.262883, -0.262883, 0.120563, -0.516818, 0.406036, -0.644104, 0.10102, 0.10102, 0.10102, 0.068837, 0.068837, 0.099712, 0.099712, 0.133788, 0.089872, 0.089872, 0.133788, 0.137711, 0.099475, 0.367027, 0.367027]"
FC(F)(F)C(F)(F)c1c(=O)[nH]c(=O)n([C@H]2O[C@H](CO)[C@H](O)C2)c1,"[-0.219174, 0.623518, -0.208625, -0.221138, 0.397388, -0.185016, -0.194764, -0.341708, 0.60122, -0.627779, -0.46134, 0.664741, -0.588936, -0.175052, 0.301835, -0.362557, 0.099977, 0.060274, -0.575447, 0.223193, -0.642867, -0.277267, 0.110732, 0.406396, 0.09944, 0.054566, 0.067531, 0.063247, 0.447253, 0.040713, 0.380546, 0.124641, 0.12675, 0.187708]"
CC(=O)NC(Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F,"[-0.497147, 0.673299, -0.63018, -0.474626, 0.068942, -0.457435, 0.261173, -0.208056, -0.051676, -0.19617, 0.176707, -0.142694, -0.270072, 0.69585, -0.223721, -0.223721, -0.223721, 0.69585, -0.223721, -0.223721, -0.223721, 0.16602, 0.16602, 0.16602, 0.344282, 0.323243, 0.143891, 0.119284, 0.137004, 0.132801]"
[NH3+]C1CCC(C2CC(=O)Nc3n[nH]c(C4CCC4)c32)CC1,"[-0.483514, 0.197532, -0.192905, -0.159671, -0.009255, 0.036126, -0.305998, 0.638058, -0.707962, -0.407251, 0.287374, -0.494107, -0.142594, 0.129693, -0.017003, -0.160635, -0.124693, -0.160635, -0.204209, -0.159671, -0.192905, 0.398002, 0.398002, 0.398002, 0.074865, 0.092483, 0.092483, 0.081888, 0.081888, 0.050718, 0.060404, 0.13163, 0.13163, 0.384625, 0.348052, 0.073541, 0.084337, 0.084337, 0.07496, 0.07496, 0.084337, 0.084337, 0.081888, 0.081888, 0.092483, 0.092483]"
S(c1n[nH]c(=O)n1C)C[C@H]1OCCc2c1cccc2,"[-0.049187, 0.206059, -0.375151, -0.258179, 0.599101, -0.719838, -0.108629, -0.203288, -0.204485, 0.180454, -0.349062, 0.076628, -0.216748, 0.081507, -0.02493, -0.135778, -0.10339, -0.095932, -0.159943, 0.391921, 0.127383, 0.127383, 0.127383, 0.1229, 0.1229, 0.056919, 0.067485, 0.067485, 0.102226, 0.102226, 0.119096, 0.10449, 0.105503, 0.115491]"
O(c1ccc(CCn2[n+](-c3c(C)c(C)ccc3)nnn2)cc1)C,"[-0.254189, 0.259233, -0.226625, -0.121659, 0.052071, -0.187758, -0.080584, 0.229391, 0.196274, 0.024319, 0.062868, -0.393146, 0.122138, -0.376259, -0.116791, -0.06509, -0.145494, -0.037311, -0.037048, -0.044398, -0.127881, -0.213839, -0.121979, 0.129401, 0.122707, 0.120229, 0.126884, 0.19015, 0.12825, 0.146977, 0.146393, 0.138551, 0.127303, 0.129052, 0.128104, 0.121993, 0.131247, 0.159399, 0.119044, 0.130524, 0.095618, 0.110823, 0.101107]"
C=CCOc1c(I)cc(C(N)=O)cc1OC,"[-0.340775, -0.066847, 0.071151, -0.29619, 0.113858, -0.020345, -0.063451, -0.164987, -0.018777, 0.636291, -0.670844, -0.727685, -0.240249, 0.18698, -0.197802, -0.137902, 0.142969, 0.142969, 0.109528, 0.075143, 0.075143, 0.132836, 0.389116, 0.389116, 0.139691, 0.113688, 0.113688, 0.113688]"
CSc1c(C#N)c(=O)oc2c1c(=O)n(C)c(=O)n2C,"[-0.358003, 0.040588, 0.144942, -0.217883, 0.332306, -0.491704, 0.605636, -0.538278, -0.22799, 0.425057, -0.288324, 0.534992, -0.555229, -0.176087, -0.205336, 0.602949, -0.578773, -0.125332, -0.215577, 0.15736, 0.15736, 0.15736, 0.131144, 0.131144, 0.131144, 0.142178, 0.142178, 0.142178]"
CC(C)CC(C[NH+](C)C)n1c(N)cc(=O)[nH]c1=O,"[-0.364509, 0.125174, -0.364509, -0.241427, 0.13047, -0.127499, 0.089998, -0.248641, -0.248641, -0.26522, 0.487488, -0.638688, -0.549718, 0.62114, -0.731227, -0.491261, 0.677167, -0.637722, 0.107578, 0.107578, 0.107578, 0.046886, 0.107578, 0.107578, 0.107578, 0.100529, 0.100529, 0.055389, 0.135672, 0.135672, 0.30593, 0.150709, 0.150709, 0.150709, 0.150709, 0.150709, 0.150709, 0.383279, 0.383279, 0.183242, 0.397499]"
O=C([O-])C1CN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CC[NH2+]1,"[-0.796446, 0.680974, -0.778045, -0.01291, -0.064992, -0.142508, 0.510071, -0.635844, -0.158491, 1.070748, -0.624556, -0.639855, -0.117335, -0.079225, -0.084982, -0.053197, -0.085038, -0.076309, -0.205136, -0.209307, -0.069042, -0.031651, -0.194435, 0.13821, 0.110943, 0.114574, 0.134106, 0.128916, 0.123728, 0.127476, 0.132613, 0.143643, 0.148126, 0.132392, 0.160565, 0.109318, 0.114683, 0.125856, 0.12673, 0.358625, 0.367009]"
CC1=NCCN1C(=O)CCCOc1ccc(Cl)cc1Cl,"[-0.436084, 0.460364, -0.579224, 0.022795, -0.045644, -0.206777, 0.572158, -0.609158, -0.27622, -0.138941, 0.064937, -0.254916, 0.198139, -0.203703, -0.139472, 0.138877, -0.147169, -0.212505, 0.058455, -0.110213, 0.1418, 0.154623, 0.154194, 0.087039, 0.087437, 0.091017, 0.092693, 0.130102, 0.130176, 0.088533, 0.088001, 0.080996, 0.079896, 0.143409, 0.136838, 0.157546]"
Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)ccc12,"[-0.385758, 0.250024, -0.377083, 0.640996, -0.668935, -0.263114, 0.282049, -0.316076, 0.2869, -0.406563, 0.52847, -0.557889, 0.050563, -0.464977, -0.18271, -0.161874, 0.039046, -0.447868, 0.672699, -0.720559, -0.720559, -0.216956, -0.076855, -0.113137, 0.141898, 0.141898, 0.141898, 0.171097, 0.153337, 0.374387, 0.139092, 0.404252, 0.404252, 0.404252, 0.107906, 0.107906, 0.099161, 0.099161, 0.077448, 0.077448, 0.376327, 0.407225, 0.407225, 0.407225, 0.407225, 0.152222, 0.127322]"
[NH3+]C1c2cc(Br)ccc2OCC12CC2,"[-0.46527, 0.122889, -0.081274, -0.163656, 0.088494, -0.153393, -0.116203, -0.190395, 0.230883, -0.265341, 0.007322, 0.047145, -0.252534, -0.248832, 0.388749, 0.390124, 0.397614, 0.126287, 0.152836, 0.133858, 0.142401, 0.091713, 0.099659, 0.136131, 0.127158, 0.125833, 0.127801]"
Clc1c(Oc2ncccc2N2CC[NH2+]CC2)c(F)ccc1,"[-0.067435, 0.060343, 0.073929, -0.231436, 0.323096, -0.459244, 0.087743, -0.150785, -0.125247, 0.045511, -0.184577, -0.071758, -0.025189, -0.188917, -0.028298, -0.070166, 0.210722, -0.131761, -0.21973, -0.057898, -0.166467, 0.099387, 0.128873, 0.138491, 0.080706, 0.094128, 0.117841, 0.111762, 0.376491, 0.371909, 0.119309, 0.111913, 0.116159, 0.086275, 0.156396, 0.127107, 0.140816]"
O=C(CSc1n[nH]c(=O)n1-c1ccccc1)c1ccccn1,"[-0.500986, 0.49774, -0.292268, -0.017995, 0.218173, -0.355599, -0.256029, 0.624995, -0.704137, -0.218123, 0.177802, -0.169359, -0.077525, -0.090734, -0.077525, -0.169359, 0.124508, -0.154661, -0.016631, -0.133119, 0.113219, -0.416487, 0.179905, 0.179905, 0.392635, 0.137312, 0.117987, 0.112214, 0.117987, 0.137312, 0.154853, 0.124209, 0.135217, 0.104565]"
O=C1N(N2C(=O)c3c(cccc3)C2=O)C(=O)[C@@]2(N1)C(C)(C)C2,"[-0.636725, 0.643257, -0.166803, -0.160277, 0.504373, -0.490598, -0.07408, -0.07408, -0.061799, -0.062734, -0.062734, -0.061799, 0.504373, -0.490598, 0.473927, -0.515896, 0.092078, -0.450207, 0.221554, -0.384244, -0.384244, -0.321198, 0.138891, 0.127461, 0.127461, 0.138891, 0.38643, 0.122173, 0.122173, 0.122173, 0.122173, 0.122173, 0.122173, 0.15314, 0.15314]"
CCC(C)NC(=O)c1ccc(NC(=O)N2CCC2(C)C)cc1,"[-0.322256, -0.133536, 0.221236, -0.388197, -0.428713, 0.550545, -0.711771, -0.089467, -0.090154, -0.205794, 0.271602, -0.453453, 0.651774, -0.663043, -0.310766, -0.010451, -0.237946, 0.35377, -0.418918, -0.418918, -0.205794, -0.090154, 0.100473, 0.100473, 0.100473, 0.074603, 0.074603, 0.048819, 0.115995, 0.115995, 0.115995, 0.337286, 0.118383, 0.13008, 0.342392, 0.083435, 0.083435, 0.10705, 0.10705, 0.1209, 0.1209, 0.1209, 0.1209, 0.1209, 0.1209, 0.13008, 0.118383]"
O=S(=O)(CC1CC[NH2+]CC1)c1cnc2ccccc2n1,"[-0.648811, 1.127207, -0.648811, -0.368833, 0.068453, -0.196744, 0.001382, -0.203593, 0.001382, -0.196744, 0.029503, 0.074489, -0.334448, 0.183318, -0.158671, -0.053527, -0.068919, -0.15494, 0.180497, -0.29889, 0.17473, 0.17473, 0.064466, 0.104804, 0.104804, 0.106137, 0.106137, 0.374311, 0.374311, 0.106137, 0.106137, 0.104804, 0.104804, 0.134475, 0.132285, 0.127543, 0.127543, 0.138542]"
O=C(Cc1ccc2ccccc2c1)C1COCCO1,"[-0.538598, 0.494626, -0.311167, 0.122271, -0.1582, -0.139092, 0.058148, -0.147166, -0.102866, -0.099857, -0.151993, 0.069105, -0.210299, 0.026809, 0.007165, -0.326034, 0.030341, 0.022958, -0.320045, 0.143929, 0.143929, 0.115871, 0.114669, 0.1111, 0.108675, 0.108675, 0.114268, 0.125002, 0.108585, 0.085903, 0.085903, 0.07115, 0.07115, 0.082543, 0.082543]"
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]"
Cc1cc(C)c(C(C)[NH2+]Cc2nc(C)no2)c(C)c1,"[-0.372633, 0.178107, -0.243391, 0.136963, -0.381581, -0.130311, 0.164866, -0.39605, -0.199137, -0.126763, 0.414219, -0.518219, 0.436791, -0.418841, -0.346548, -0.082202, 0.136963, -0.381581, -0.243391, 0.119697, 0.119697, 0.119697, 0.114696, 0.126775, 0.126775, 0.126775, 0.099776, 0.135383, 0.135383, 0.135383, 0.337625, 0.337625, 0.182999, 0.182999, 0.158812, 0.158812, 0.158812, 0.126775, 0.126775, 0.126775, 0.114696]"
[O-]C(=O)CCc1ccc(C#Cc2c(CO)cccc2)cc1,"[-0.822007, 0.748779, -0.874094, -0.27289, -0.147271, 0.11472, -0.154943, -0.126048, 0.113249, -0.133223, -0.145618, 0.074557, 0.036942, 0.095616, -0.609463, -0.148305, -0.088704, -0.10841, -0.128338, -0.129095, -0.153633, 0.112771, 0.107458, 0.08409, 0.083093, 0.117767, 0.115361, 0.062071, 0.059561, 0.437222, 0.105154, 0.109954, 0.111542, 0.115181, 0.117468, 0.119487]"
[NH3+]CC1C[NH+](C2CCN(C(=O)OCc3ccccc3)C2)C1,"[-0.448012, 0.00613, -0.030524, -0.084363, 0.000259, 0.090767, -0.202025, -0.005594, -0.22196, 0.685497, -0.694045, -0.302434, 0.034094, 0.061321, -0.144594, -0.097328, -0.100629, -0.097328, -0.144594, -0.070113, -0.084363, 0.401197, 0.401197, 0.401197, 0.112452, 0.112452, 0.094717, 0.138044, 0.138044, 0.333985, 0.116641, 0.116447, 0.116447, 0.081282, 0.081282, 0.08498, 0.08498, 0.115398, 0.108869, 0.108621, 0.108869, 0.115398, 0.100627, 0.100627, 0.138044, 0.138044]"
COC(=O)c1c(-c2c(C)cc(C)cc2C)noc1N,"[-0.126294, -0.226253, 0.628328, -0.646071, -0.408156, 0.241516, -0.109809, 0.144271, -0.371216, -0.246716, 0.179841, -0.376317, -0.246716, 0.144271, -0.371216, -0.37514, -0.125128, 0.491137, -0.624049, 0.106909, 0.106909, 0.106909, 0.119881, 0.119881, 0.119881, 0.114974, 0.118716, 0.118716, 0.118716, 0.114974, 0.119881, 0.119881, 0.119881, 0.398805, 0.398805]"
COc1ncccc1CN(C)C(=O)c1ccc(C(F)(F)F)s1,"[-0.126736, -0.227224, 0.373259, -0.481718, 0.111785, -0.178676, -0.058455, -0.070448, -0.048759, -0.082579, -0.233189, 0.492416, -0.648744, -0.094718, -0.116856, -0.083516, -0.23051, 0.786096, -0.251784, -0.251784, -0.251784, 0.148663, 0.104623, 0.104623, 0.104623, 0.093029, 0.124315, 0.117454, 0.100876, 0.100876, 0.119593, 0.119593, 0.119593, 0.154113, 0.161952]"
s1nc(O)c(C(=NO)N)c1Nc1ccc(C)cc1,"[0.0968, -0.625083, 0.503652, -0.513088, -0.320917, 0.42433, -0.447136, -0.413932, -0.718182, 0.191576, -0.334992, 0.203338, -0.17491, -0.149824, 0.155374, -0.375467, -0.146439, -0.173011, 0.478778, 0.44071, 0.369165, 0.355051, 0.325525, 0.125991, 0.116605, 0.120478, 0.118558, 0.119672, 0.117935, 0.129442]"
CCOC(=O)CC1=Nn2c(nnc2C2CCCCC2)SC1,"[-0.364281, 0.122441, -0.299038, 0.668437, -0.601779, -0.380256, 0.322612, -0.293135, 0.060592, 0.187744, -0.393426, -0.369698, 0.261549, -0.03877, -0.144302, -0.117926, -0.121036, -0.121833, -0.13676, 0.007044, -0.245882, 0.117019, 0.117149, 0.12271, 0.072148, 0.071771, 0.168227, 0.190423, 0.076864, 0.079232, 0.080938, 0.06905, 0.071404, 0.06487, 0.06286, 0.073055, 0.055081, 0.074572, 0.082826, 0.177164, 0.170338]"
Cn1c(C(=O)[O-])cc(N2CCC([NH3+])C2)c1Br,"[-0.206853, 0.046295, -0.045736, 0.664477, -0.797108, -0.835161, -0.317727, 0.06192, -0.201525, -0.007672, -0.209629, 0.195857, -0.488585, -0.097229, 0.002476, -0.069319, 0.116777, 0.116777, 0.116777, 0.143131, 0.072154, 0.072154, 0.104992, 0.104992, 0.089609, 0.405366, 0.405366, 0.405366, 0.076027, 0.076027]"
O=C(OC)[C@H]1[C@@H](c2[nH]c3c(cccc3)c2)C[C@@H]2O[C@H]1CC2,"[-0.628752, 0.624984, -0.229554, -0.131441, -0.220371, -0.007401, 0.173527, -0.343149, 0.16937, 0.015074, -0.150481, -0.154477, -0.124639, -0.206879, -0.337127, -0.228533, 0.216946, -0.410557, 0.196511, -0.205603, -0.190817, 0.115773, 0.115773, 0.115773, 0.130057, 0.084894, 0.363166, 0.111582, 0.103427, 0.101439, 0.125242, 0.137894, 0.097183, 0.097183, 0.054316, 0.060711, 0.091787, 0.091787, 0.087692, 0.087692]"
O=S(=O)(c1ccc(F)cc1)N1CCn2nncc2C1,"[-0.606231, 1.124531, -0.606231, -0.149723, -0.047223, -0.217945, 0.332283, -0.159373, -0.217945, -0.047223, -0.312445, -0.049357, -0.064713, 0.138798, -0.232059, -0.314691, -0.101504, 0.112689, -0.061796, 0.141904, 0.170938, 0.170938, 0.141904, 0.107141, 0.107141, 0.123138, 0.123138, 0.167768, 0.113072, 0.113072]"
O(c1ccc(C[C@]2(O)[C@H]3[C@@H]4[C@@H](C[C@H]2C4)CC3)cc1)C,"[-0.262098, 0.251296, -0.236551, -0.127182, 0.090018, -0.268119, 0.317607, -0.637996, -0.080246, -0.033158, 0.012841, -0.193227, -0.078243, -0.193227, -0.155379, -0.14483, -0.127182, -0.236551, -0.126709, 0.125564, 0.107244, 0.100196, 0.100196, 0.421892, 0.070957, 0.065048, 0.048943, 0.077118, 0.077118, 0.071623, 0.077118, 0.077118, 0.06524, 0.06524, 0.066483, 0.066483, 0.107244, 0.125564, 0.104184, 0.104184, 0.104184]"
Cc1nc(-c2ccccc2O)n(S(=O)(=O)N(C)C)n1,"[-0.417983, 0.427659, -0.528564, 0.321879, -0.152081, -0.090589, -0.136938, -0.051184, -0.227759, 0.321016, -0.528999, -0.100535, 1.19982, -0.553944, -0.556256, -0.208723, -0.215545, -0.227029, -0.373543, 0.149586, 0.149586, 0.149586, 0.119045, 0.114359, 0.110603, 0.138362, 0.421342, 0.124472, 0.124472, 0.124472, 0.124472, 0.124472, 0.124472]"
CC(C)C(C)NC(=O)CNC(=O)c1c(Br)nn(C)c1N,"[-0.365872, 0.069083, -0.365872, 0.183078, -0.38851, -0.431574, 0.577793, -0.666176, -0.107841, -0.38176, 0.591899, -0.677412, -0.342598, 0.178626, -0.053873, -0.470668, 0.14003, -0.240691, 0.343605, -0.662817, 0.107293, 0.107293, 0.107293, 0.049406, 0.107293, 0.107293, 0.107293, 0.049712, 0.116977, 0.116977, 0.116977, 0.338775, 0.114992, 0.114992, 0.285191, 0.132568, 0.132568, 0.132568, 0.363042, 0.363042]"
Cc1cn(CC(=O)c2cc3ccccc3[nH]2)c(=O)[nH]c1=O,"[-0.343399, -0.089482, 0.024561, -0.122329, -0.163396, 0.42236, -0.530702, 0.035672, -0.235994, 0.006996, -0.126145, -0.134806, -0.087367, -0.196693, 0.190904, -0.298613, 0.661786, -0.674503, -0.467811, 0.567177, -0.656597, 0.123255, 0.123255, 0.123255, 0.16521, 0.15435, 0.15435, 0.158518, 0.115757, 0.107382, 0.106971, 0.129273, 0.358566, 0.398238]"
C=c1[nH]c2ccccc2c1=C1N=C[NH+]=C(O)[C@@H]1CC(=O)[O-],"[-0.509387, 0.248649, -0.411093, 0.195256, -0.220677, -0.093699, -0.16093, -0.128037, -0.028234, -0.12329, 0.200489, -0.48575, 0.273045, -0.464113, 0.645774, -0.660951, -0.150309, -0.319852, 0.69185, -0.623306, -0.392775, 0.155344, 0.155344, 0.350844, 0.124952, 0.104151, 0.104901, 0.091215, 0.108883, 0.395962, 0.478098, 0.115398, 0.166123, 0.166123]"
CCn1nccc1-c1nnc(C23CC4CC(CC(C4)C2)C3)o1,"[-0.355665, 0.001495, 0.175137, -0.380736, 0.002687, -0.229593, 0.006847, 0.335012, -0.325024, -0.373426, 0.357129, 0.067672, -0.206144, 0.046653, -0.193806, 0.046653, -0.193806, 0.046653, -0.193806, -0.206144, -0.206144, -0.197485, 0.117469, 0.117469, 0.117469, 0.091628, 0.091628, 0.140652, 0.166535, 0.08702, 0.08702, 0.054239, 0.074692, 0.074692, 0.054239, 0.074692, 0.074692, 0.054239, 0.074692, 0.074692, 0.08702, 0.08702, 0.08702, 0.08702]"
COc1cc(Br)c(C2CC2C(C)[NH3+])cc1OC,"[-0.13174, -0.185094, 0.160081, -0.275692, 0.055853, -0.118511, 0.041733, -0.058285, -0.270932, -0.110882, 0.230072, -0.397686, -0.490282, -0.24313, 0.154836, -0.234951, -0.125708, 0.102963, 0.102963, 0.102963, 0.140284, 0.09882, 0.126856, 0.126856, 0.10495, 0.079272, 0.121474, 0.121474, 0.121474, 0.401163, 0.401163, 0.401163, 0.137595, 0.102963, 0.102963, 0.102963]"
Nc1c(Oc2ccc(Br)c3cccnc23)nc[nH]c1=O,"[-0.654313, -0.040923, 0.328923, -0.229068, 0.177937, -0.162201, -0.11787, 0.063848, -0.119571, -0.000821, -0.063651, -0.131908, 0.131164, -0.393088, 0.122311, -0.505289, 0.269358, -0.351755, 0.503132, -0.697703, 0.340848, 0.340848, 0.160505, 0.14395, 0.118863, 0.137751, 0.097642, 0.128786, 0.402294]"
Cc1nc(SC(C)C(F)(F)F)n(CC2CCCO2)c1C,"[-0.370236, 0.176283, -0.577477, 0.202613, -0.113386, -0.133199, -0.342544, 0.76609, -0.253505, -0.253505, -0.253505, -0.034033, -0.109924, 0.188779, -0.192328, -0.149879, 0.079853, -0.375979, 0.095711, -0.385577, 0.124494, 0.124494, 0.124494, 0.156018, 0.128518, 0.128518, 0.128518, 0.106949, 0.106949, 0.032939, 0.091514, 0.091514, 0.085536, 0.085536, 0.056432, 0.056432, 0.135631, 0.135631, 0.135631]"
Clc1c([C@H]([NH3+])[C@H]([NH3+])c2c(Cl)cc(O)cc2)c(Cl)cc(O)c1,"[-0.075145, 0.123438, -0.16246, 0.111339, -0.460813, 0.103445, -0.471027, -0.09178, 0.128961, -0.09282, -0.300617, 0.367996, -0.538767, -0.246804, -0.082816, 0.1537, -0.080807, -0.314531, 0.391129, -0.519999, -0.293294, 0.128852, 0.405879, 0.362704, 0.417434, 0.146993, 0.417762, 0.408231, 0.319046, 0.163517, 0.467012, 0.152711, 0.139561, 0.18081, 0.472053, 0.169111]"
[NH3+]C1(c2cc3cc(Br)ccc3o2)CC1,"[-0.478431, 0.240282, 0.15958, -0.30356, 0.038523, -0.181182, 0.099297, -0.152524, -0.147736, -0.173765, 0.189915, -0.195276, -0.265211, -0.265211, 0.411096, 0.411096, 0.411096, 0.177348, 0.144786, 0.131689, 0.151415, 0.149193, 0.149193, 0.149193, 0.149193]"
CCOC(=O)C(C)(N)Cc1c(F)c(F)c(F)c(F)c1F,"[-0.359193, 0.12104, -0.254936, 0.569919, -0.597786, 0.234963, -0.409175, -0.772287, -0.217027, -0.083731, 0.152769, -0.106723, 0.063772, -0.101156, 0.107799, -0.093712, 0.067242, -0.099552, 0.15124, -0.1068, 0.11835, 0.11835, 0.11835, 0.072044, 0.072044, 0.125225, 0.125225, 0.125225, 0.311648, 0.311648, 0.117612, 0.117612]"
Cc1ccc2ccccc2c1C(=O)C[NH+]1CC[NH2+]CC1,"[-0.384197, 0.150259, -0.155951, -0.122863, 0.060791, -0.139997, -0.097662, -0.084078, -0.15735, 0.046713, -0.161113, 0.479693, -0.470334, -0.212846, 0.010897, -0.082747, -0.041526, -0.197555, -0.041526, -0.082747, 0.129251, 0.129251, 0.129251, 0.122417, 0.116366, 0.117399, 0.108549, 0.11215, 0.120868, 0.175174, 0.175174, 0.340427, 0.147233, 0.147233, 0.139784, 0.139784, 0.379896, 0.379896, 0.139784, 0.139784, 0.147233, 0.147233]"
CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(F)cc(F)c2)cc1,"[-0.502137, 0.668106, -0.630418, -0.428006, 0.28879, -0.188517, -0.049494, -0.156874, 1.186122, -0.667506, -0.672734, -0.423566, -0.257412, 0.276822, -0.37795, 0.359335, -0.162142, -0.421132, 0.34739, -0.165439, -0.37761, -0.042285, -0.18722, 0.167845, 0.164711, 0.151141, 0.369313, 0.154912, 0.127626, 0.372896, 0.33545, 0.135385, 0.179664, 0.164397, 0.127425, 0.13311]"
Cc1noc(Cl)c1CC(=O)N1CCCC1(C)C,"[-0.389189, 0.270051, -0.345735, -0.079762, 0.184287, -0.00043, -0.10783, -0.257986, 0.541031, -0.712944, -0.215198, -0.005723, -0.137974, -0.196191, 0.323579, -0.422608, -0.422608, 0.149642, 0.149642, 0.149642, 0.138802, 0.138802, 0.073412, 0.073412, 0.086853, 0.086853, 0.096341, 0.096341, 0.122581, 0.122581, 0.122581, 0.122581, 0.122581, 0.122581]"
O=C1N(CCc2ccccc2)/C(=C/c2ccccc2)C(=O)N1C,"[-0.610829, 0.597103, -0.219725, -0.005435, -0.204561, 0.109283, -0.158198, -0.098487, -0.113771, -0.098724, -0.155048, 0.014827, -0.136351, 0.094005, -0.129865, -0.100147, -0.097982, -0.098861, -0.143261, 0.490429, -0.552578, -0.181701, -0.195189, 0.091085, 0.09288, 0.098563, 0.088321, 0.111015, 0.106965, 0.106203, 0.107174, 0.110668, 0.144441, 0.113788, 0.110379, 0.108516, 0.109483, 0.116659, 0.130154, 0.124184, 0.12459]"
COc1cc(C2CC2[NH3+])cc(Br)c1O,"[-0.115627, -0.22263, 0.169386, -0.270675, 0.101816, -0.090341, -0.298715, 0.129882, -0.464549, -0.221296, -0.009558, -0.09979, 0.15513, -0.473811, 0.097956, 0.097956, 0.097956, 0.139691, 0.117326, 0.138952, 0.138952, 0.109525, 0.406036, 0.406036, 0.406036, 0.132725, 0.42163]"
Cc1nc(C(c2cccs2)[NH+](C)C)sc1C(=O)[O-],"[-0.385133, 0.307518, -0.440072, 0.132185, 0.028208, -0.048688, -0.150993, -0.110207, -0.170188, 0.063212, 0.053146, -0.245183, -0.245183, 0.082214, -0.223455, 0.718786, -0.777981, -0.826886, 0.133957, 0.133957, 0.133957, 0.157805, 0.153513, 0.135019, 0.170247, 0.332142, 0.148017, 0.148017, 0.148017, 0.148017, 0.148017, 0.148017]"
CC(=O)C(C)n1c(=O)ccc2cc(C(=O)[O-])cc(C(F)(F)F)c12,"[-0.482777, 0.53327, -0.556325, 0.040552, -0.368987, -0.17583, 0.532266, -0.619567, -0.257922, -0.030406, 0.006115, -0.088586, -0.071603, 0.696765, -0.819838, -0.81704, -0.053007, -0.235909, 0.753013, -0.251447, -0.228997, -0.248561, 0.187937, 0.167776, 0.151865, 0.170741, 0.118486, 0.134499, 0.124462, 0.133692, 0.156372, 0.142939, 0.129599, 0.126454]"
Cc1cc(Cl)ccc1OC(C)C(=O)NCCC[NH+]1CCOCC1,"[-0.35423, 0.068769, -0.221701, 0.128482, -0.168454, -0.15766, -0.19473, 0.19625, -0.261347, 0.128548, -0.401983, 0.516165, -0.669652, -0.405075, 0.027541, -0.197343, -0.040286, 0.002949, -0.082284, 0.046814, -0.325669, 0.046814, -0.082284, 0.118613, 0.118613, 0.118613, 0.135743, 0.132774, 0.129039, 0.095993, 0.13629, 0.13629, 0.13629, 0.365787, 0.085185, 0.085185, 0.103964, 0.103964, 0.11961, 0.11961, 0.331988, 0.126273, 0.126273, 0.080431, 0.080431, 0.080431, 0.080431, 0.126273, 0.126273]"
Brc1cc2c(s1)C(CC1CC1)[NH2+]C2,"[-0.054763, -0.002968, -0.204322, 0.037123, -0.097226, 0.102641, 0.151985, -0.207425, 0.004049, -0.244327, -0.244327, -0.228629, -0.021914, 0.168028, 0.108854, 0.099872, 0.099872, 0.080959, 0.111283, 0.111283, 0.111283, 0.111283, 0.377269, 0.377269, 0.126425, 0.126425]"
Nc1nc2cc(F)ccc2n1-c1ccc(C[NH3+])cn1,"[-0.660805, 0.557898, -0.685435, 0.206095, -0.324422, 0.295199, -0.171938, -0.261913, -0.14241, 0.062626, -0.17486, 0.346524, -0.216897, -0.067085, -0.008686, 0.003297, -0.454399, 0.057752, -0.381236, 0.369358, 0.369358, 0.161455, 0.14465, 0.131654, 0.146152, 0.144677, 0.115207, 0.115207, 0.402521, 0.402521, 0.402521, 0.115417]"
COC(=O)C1([NH3+])CC(C)(C)Oc2c(Cl)cccc21,"[-0.133319, -0.194333, 0.535217, -0.540673, 0.176659, -0.472226, -0.311656, 0.407921, -0.432146, -0.432146, -0.30921, 0.177698, 0.050829, -0.108112, -0.138423, -0.092984, -0.121077, -0.09336, 0.12121, 0.12121, 0.12121, 0.403726, 0.403726, 0.403726, 0.144097, 0.144097, 0.12899, 0.12899, 0.12899, 0.12899, 0.12899, 0.12899, 0.138641, 0.118734, 0.137028]"
c1ccc(Cn2c(Nn3cnnc3)nc3ccccc23)cc1,"[-0.108768, -0.089915, -0.152495, 0.075564, -0.067852, -0.119824, 0.408186, -0.336565, 0.142582, 0.08207, -0.353085, -0.353085, 0.08207, -0.605447, 0.16209, -0.170323, -0.11751, -0.108877, -0.180202, 0.088882, -0.152495, -0.089915, 0.106977, 0.107769, 0.10997, 0.121654, 0.121654, 0.338638, 0.187002, 0.187002, 0.12574, 0.106476, 0.109307, 0.124988, 0.10997, 0.107769]"
CCOC(=O)C1=C(C[NH+]2CCCC(C(F)(F)F)C2)NC(=O)NC1,"[-0.37696, 0.127496, -0.294517, 0.594368, -0.606302, -0.27086, 0.272047, -0.136892, 0.005435, -0.052897, -0.139813, -0.140346, -0.205151, 0.765918, -0.257231, -0.257231, -0.257231, -0.053656, -0.439803, 0.722162, -0.748099, -0.433808, 0.057521, 0.119734, 0.119734, 0.119734, 0.070463, 0.070463, 0.156852, 0.156852, 0.328477, 0.126108, 0.126108, 0.103572, 0.103572, 0.090519, 0.090519, 0.161237, 0.138764, 0.138764, 0.36175, 0.39398, 0.074325, 0.074325]"
S(c1nncc2[nH]cnc12)Cc1ccc([N+]([O-])=O)cc1,"[-0.048453, 0.130189, -0.274924, -0.281175, -0.010983, 0.13967, -0.270554, 0.234015, -0.507052, 0.099661, -0.198951, 0.147357, -0.130146, -0.10262, 0.047237, 0.600288, -0.428976, -0.430891, -0.102499, -0.128603, 0.142012, 0.402862, 0.154424, 0.126744, 0.123226, 0.14176, 0.142865, 0.141989, 0.141528]"
O=C(c1ccco1)N1[C@H]2CC[C@@H]1Cc1nc3ccccc3c(=O)n1C2,"[-0.682289, 0.461439, 0.051728, -0.170956, -0.197922, 0.052465, -0.121871, -0.219096, 0.125393, -0.174245, -0.176951, 0.134549, -0.292168, 0.402067, -0.54536, 0.248465, -0.170836, -0.052426, -0.103216, -0.074692, -0.139759, 0.507297, -0.622379, -0.140454, -0.088454, 0.166437, 0.158993, 0.147282, 0.085581, 0.094018, 0.097552, 0.097731, 0.094753, 0.081553, 0.131986, 0.129449, 0.12709, 0.120704, 0.120371, 0.112096, 0.10783, 0.116246]"
CC1(C)CC(=O)CC(C)(C)N1C(=O)COc1ccccc1C#N,"[-0.423137, 0.346835, -0.423137, -0.367172, 0.584214, -0.590917, -0.367172, 0.346835, -0.423137, -0.423137, -0.302765, 0.531526, -0.595574, -0.093548, -0.217405, 0.261665, -0.237014, -0.028573, -0.13621, -0.07555, -0.090891, 0.355241, -0.548789, 0.128295, 0.128295, 0.128295, 0.128295, 0.128295, 0.128295, 0.153101, 0.153101, 0.153101, 0.153101, 0.128295, 0.128295, 0.128295, 0.128295, 0.128295, 0.128295, 0.115854, 0.115854, 0.155367, 0.123707, 0.122518, 0.132569]"
Cn1c(C[NH+](C)C)c(C(=O)c2ccc(F)cc2)c(=O)n(C)c1=O,"[-0.257481, -0.089445, 0.235841, -0.141247, 0.093832, -0.243893, -0.243893, -0.312585, 0.45697, -0.498263, -0.069949, -0.063297, -0.229831, 0.322645, -0.163982, -0.229831, -0.063297, 0.52533, -0.585439, -0.163343, -0.204685, 0.597423, -0.611991, 0.151536, 0.151536, 0.151536, 0.165193, 0.165193, 0.308594, 0.148889, 0.148889, 0.148889, 0.148889, 0.148889, 0.148889, 0.123327, 0.158248, 0.158248, 0.123327, 0.130114, 0.130114, 0.130114]"
N#Cc1c(-c2cc(Br)cs2)coc1N,"[-0.61485, 0.374777, -0.279304, -0.02071, 0.02082, -0.220192, 0.100417, -0.114599, -0.256785, 0.104294, -0.041203, -0.187196, 0.469985, -0.66335, 0.157995, 0.190174, 0.155224, 0.412253, 0.412253]"
[O-]C(=O)c1c(O)c(NC(=O)C2CCCC2)c(O)cc1,"[-0.833063, 0.741642, -0.833101, -0.226843, 0.241003, -0.553686, -0.01326, -0.373013, 0.54756, -0.570981, -0.095653, -0.132874, -0.112593, -0.118038, -0.138786, 0.259619, -0.516745, -0.283197, -0.085674, 0.381326, 0.332507, 0.095545, 0.072983, 0.078485, 0.067439, 0.065546, 0.068197, 0.064894, 0.076192, 0.067809, 0.464299, 0.14455, 0.117912]"
S1C(NCCc2ccc(OC)cc2)=NC[C@H]1C,"[-0.181458, 0.366319, -0.407764, 0.030986, -0.189579, 0.073881, -0.129422, -0.234184, 0.254783, -0.258557, -0.124448, -0.234184, -0.129422, -0.611943, 0.02551, 0.086731, -0.369575, 0.333191, 0.064375, 0.064375, 0.095479, 0.095479, 0.114746, 0.12903, 0.104135, 0.104135, 0.104135, 0.12903, 0.114746, 0.07544, 0.07544, 0.077741, 0.116949, 0.116949, 0.116949]"
O=C1O[C@H]2[C@@]34O[C@]3(C)C=C[C@H](O)[C@@]4(C)CC[C@@H]2C1=C,"[-0.608704, 0.601552, -0.293349, 0.112953, 0.096188, -0.388536, 0.292459, -0.414693, -0.185189, -0.140568, 0.216092, -0.624154, 0.058663, -0.382932, -0.179054, -0.143278, -0.06437, -0.036335, -0.251744, 0.095341, 0.129589, 0.129589, 0.129589, 0.122844, 0.118091, 0.063583, 0.424653, 0.117787, 0.117787, 0.117787, 0.086426, 0.086426, 0.086391, 0.086391, 0.100536, 0.161096, 0.161096]"
Cc1cc(-c2nnc(CN3c4ccccc4SCC3C)o2)c(C)o1,"[-0.405186, 0.293691, -0.303708, -0.173529, 0.39773, -0.373307, -0.384319, 0.385257, -0.138851, -0.174595, 0.146431, -0.208992, -0.102524, -0.136472, -0.13887, -0.029956, -0.110873, -0.194826, 0.172288, -0.391648, -0.215356, 0.304293, -0.414635, -0.217965, 0.13947, 0.13947, 0.13947, 0.169249, 0.138718, 0.138718, 0.128839, 0.105628, 0.108481, 0.117428, 0.116303, 0.116303, 0.070724, 0.118716, 0.118716, 0.118716, 0.143656, 0.143656, 0.143656]"
[O-]C(=O)C1=C[C@H](C2CC2)[C@@H](CCCO)[C@H](OCC)O1,"[-0.80939, 0.684027, -0.801354, 0.100703, -0.333063, 0.034266, -0.021589, -0.243842, -0.241904, -0.110096, -0.150572, -0.173817, 0.138408, -0.652711, 0.335361, -0.368497, 0.127014, -0.363909, -0.309038, 0.132071, 0.069952, 0.081327, 0.109195, 0.115815, 0.109001, 0.109667, 0.079664, 0.078, 0.08308, 0.080233, 0.074348, 0.046983, 0.049997, 0.434905, 0.05052, 0.054976, 0.056518, 0.112678, 0.113633, 0.117442]"
Fc1ccccc1C1CC(c2cccs2)Nc2nnnn21,"[-0.155924, 0.257154, -0.22805, -0.061214, -0.116799, -0.113407, -0.086487, 0.103536, -0.247111, 0.153236, -0.025914, -0.171682, -0.117742, -0.197026, 0.057805, -0.425917, 0.434624, -0.468703, -0.134946, -0.187819, 0.00631, 0.146051, 0.116, 0.116132, 0.122051, 0.099946, 0.12133, 0.12133, 0.088576, 0.13559, 0.126546, 0.16168, 0.370847]"
Cc1csc(=O)n1CCn1cnc(C#N)c1C#N,"[-0.396152, 0.227673, -0.324376, -0.004732, 0.436031, -0.594254, -0.121685, -0.043751, -0.085431, 0.038085, 0.1426, -0.428479, 0.1056, 0.299991, -0.437441, 0.022612, 0.280613, -0.412134, 0.142648, 0.142648, 0.142648, 0.189965, 0.113194, 0.113194, 0.132508, 0.132508, 0.185919]"
Cc1cccc(C)c1OCC(O)CN(C)S(=O)(=O)[O-],"[-0.35948, 0.066953, -0.167356, -0.112313, -0.167356, 0.066953, -0.35948, 0.112095, -0.286386, -0.027318, 0.212433, -0.623422, -0.068348, -0.327961, -0.20667, 1.363087, -0.763867, -0.763867, -0.770147, 0.119323, 0.119323, 0.119323, 0.111978, 0.103389, 0.111978, 0.119323, 0.119323, 0.119323, 0.078522, 0.078522, 0.049259, 0.419615, 0.0885, 0.0885, 0.112082, 0.112082, 0.112082]"
COC(=O)[C@@H](NS(=O)(=O)C=Cc1ccccc1)C(C)(C)C,"[-0.127968, -0.248286, 0.580908, -0.586859, -0.0229, -0.556799, 1.256858, -0.65921, -0.65921, -0.352138, -0.001531, 0.07447, -0.1274, -0.096214, -0.078187, -0.096214, -0.1274, 0.243786, -0.389317, -0.389317, -0.389317, 0.114703, 0.114703, 0.114703, 0.097484, 0.344892, 0.200935, 0.132498, 0.128082, 0.113139, 0.113398, 0.113139, 0.128082, 0.115165, 0.115165, 0.115165, 0.115165, 0.115165, 0.115165, 0.115165, 0.115165, 0.115165]"
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]"
COC(=O)C(Sc1nnc(Cn2cncn2)o1)C(C)C,"[-0.130395, -0.241607, 0.619615, -0.576664, -0.172863, 0.007274, 0.31183, -0.327396, -0.336055, 0.377503, -0.169978, 0.166641, 0.104338, -0.510073, 0.178485, -0.40218, -0.202345, 0.120457, -0.365142, -0.365142, 0.117676, 0.117676, 0.117676, 0.137426, 0.177602, 0.177602, 0.18427, 0.146797, 0.072149, 0.110803, 0.110803, 0.110803, 0.110803, 0.110803, 0.110803]"
COCc1nc(C)c(C(=O)Nc2ncccc2O)s1,"[-0.1297, -0.288412, 0.001919, 0.202693, -0.45949, 0.32287, -0.390655, -0.243195, 0.589382, -0.60304, -0.4143, 0.291231, -0.434724, 0.055977, -0.138189, -0.187165, 0.208895, -0.508427, 0.076254, 0.098279, 0.098279, 0.098279, 0.097892, 0.097892, 0.136168, 0.136168, 0.136168, 0.31382, 0.08753, 0.126954, 0.153145, 0.467503]"
S1C(=O)NC(=O)C1Cc1cc2c(cc1)OC(CC)(CC)CC2,"[-0.104765, 0.548038, -0.563251, -0.451988, 0.616981, -0.586293, -0.119666, -0.178449, 0.076452, -0.187095, -0.003864, 0.215707, -0.215936, -0.145092, -0.349357, 0.292752, -0.164127, -0.31355, -0.163561, -0.319635, -0.219552, -0.143309, 0.411896, 0.164181, 0.103654, 0.104804, 0.121692, 0.127554, 0.109165, 0.081567, 0.079583, 0.10174, 0.104466, 0.104898, 0.084507, 0.087536, 0.100378, 0.101141, 0.108351, 0.098993, 0.101538, 0.086224, 0.095695]"
CCS(=O)(=O)N1CCCCCC1c1sccc1C,"[-0.295359, -0.271315, 1.17241, -0.655924, -0.655924, -0.335411, -0.005331, -0.134241, -0.132176, -0.116709, -0.170409, 0.130687, -0.103519, 0.036254, -0.207547, -0.181578, 0.099174, -0.355081, 0.120248, 0.120248, 0.120248, 0.166455, 0.166455, 0.075621, 0.075621, 0.078861, 0.078861, 0.071133, 0.071133, 0.070777, 0.070777, 0.092435, 0.092435, 0.060567, 0.159619, 0.131031, 0.119827, 0.119827, 0.119827]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@H]1n1c2c(nc1)C(NCCO)=NCN2,"[-0.363881, 0.120337, 0.075597, -0.631855, 0.101322, -0.58577, 0.265759, -0.602117, -0.422971, 0.198489, -0.127946, 0.262677, -0.08489, -0.493545, 0.096451, 0.375151, -0.390906, -0.013124, 0.106181, -0.642166, -0.636352, 0.214452, -0.437403, 0.069361, 0.060701, 0.060701, 0.441581, 0.077926, 0.44589, 0.408874, 0.133587, 0.133587, 0.133587, 0.100063, 0.117478, 0.315204, 0.066825, 0.066825, 0.059007, 0.059007, 0.437109, 0.046918, 0.046918, 0.335364]"
N#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc21,"[-0.509513, 0.320427, -0.162334, -0.052456, 0.758956, -0.240911, -0.240911, -0.240911, -0.302345, 0.552278, -0.608483, -0.131199, 0.326635, -0.318389, 0.162213, -0.179177, -0.082689, -0.098235, -0.153537, 0.09927, 0.174005, 0.401901, 0.152801, 0.120292, 0.118307, 0.134006]"
O=C1CCCN1c1ccn(-c2ccc(S(=O)(=O)[O-])cc2)n1,"[-0.657835, 0.576828, -0.26968, -0.119696, -0.009923, -0.179244, 0.299662, -0.314642, -0.040485, 0.143136, 0.166994, -0.169804, -0.066573, -0.131781, 1.304317, -0.788592, -0.788592, -0.777722, -0.066573, -0.169804, -0.434286, 0.130751, 0.130751, 0.09003, 0.09003, 0.085382, 0.085382, 0.16759, 0.165086, 0.143791, 0.130854, 0.130854, 0.143791]"
CCn1c(=O)nc(N)c2c(-c3ccc(OC)cc3)csc12,"[-0.355187, 0.032918, -0.134743, 0.660929, -0.731226, -0.700326, 0.519523, -0.606829, -0.213039, 0.063104, 0.027476, -0.113417, -0.224101, 0.265894, -0.247004, -0.132966, -0.224101, -0.113417, -0.251743, 0.079558, 0.12725, 0.116547, 0.116547, 0.116547, 0.090637, 0.090637, 0.362968, 0.362968, 0.121271, 0.133724, 0.107429, 0.107429, 0.107429, 0.133724, 0.121271, 0.182317]"
Clc1nc2c(nc1C#Cc1cc(OC)ccc1)nccc2,"[-0.071172, 0.241278, -0.362559, 0.157456, 0.308706, -0.405928, 0.246885, -0.179115, -0.019555, 0.135036, -0.24468, 0.266841, -0.240968, -0.128189, -0.214576, -0.055814, -0.160056, -0.457872, 0.15306, -0.121738, -0.092519, 0.146611, 0.104054, 0.103113, 0.11438, 0.13377, 0.117867, 0.121019, 0.108779, 0.143662, 0.152227]"
CC(=O)C1(OCc2ccccc2F)CC[NH2+]CC1,"[-0.484738, 0.505023, -0.534097, 0.166668, -0.311525, 0.035133, -0.056751, -0.108068, -0.124766, -0.071132, -0.235015, 0.245298, -0.161952, -0.240235, 0.009031, -0.211927, 0.009031, -0.240235, 0.158864, 0.158864, 0.158864, 0.084139, 0.084139, 0.116084, 0.110793, 0.113155, 0.145569, 0.122424, 0.122424, 0.106489, 0.106489, 0.382066, 0.382066, 0.106489, 0.106489, 0.122424, 0.122424]"
O=C(NC)C1([NH3+])c2c(cccc2)C=Cc2c1cccc2,"[-0.613728, 0.4861, -0.333024, -0.154067, 0.120233, -0.463032, -0.0302, 0.07547, -0.13552, -0.085118, -0.088765, -0.127059, -0.13902, -0.138927, 0.076294, -0.029132, -0.126682, -0.089157, -0.078783, -0.141227, 0.346727, 0.120504, 0.10285, 0.106579, 0.399071, 0.365981, 0.399172, 0.120049, 0.116943, 0.116089, 0.114367, 0.120433, 0.123244, 0.113033, 0.116323, 0.112823, 0.121156]"
O=C(Nc1c(C)cccc1C)C(NC=O)c1cc(OC)c(O)cc1,"[-0.637888, 0.546383, -0.403242, 0.095075, 0.089988, -0.363715, -0.174571, -0.095444, -0.175713, 0.090656, -0.366256, -0.023539, -0.362257, 0.451637, -0.684666, 0.03174, -0.261622, 0.152343, -0.236478, -0.116346, 0.210477, -0.519215, -0.222954, -0.146712, 0.323811, 0.121444, 0.114197, 0.117838, 0.113066, 0.108171, 0.112464, 0.124094, 0.122538, 0.119554, 0.142338, 0.339489, 0.10551, 0.144584, 0.096136, 0.098144, 0.096259, 0.457341, 0.143342, 0.121998]"
O=c1n(C[NH+]2CCC3(CC2)OCCO3)nc(O)n1-c1ccccc1,"[-0.602022, 0.576354, -0.049982, 0.028149, -0.041026, -0.022671, -0.287625, 0.469377, -0.287625, -0.022671, -0.383858, 0.048529, 0.048529, -0.383858, -0.502854, 0.539296, -0.49265, -0.260755, 0.189132, -0.180504, -0.076251, -0.097698, -0.076251, -0.180504, 0.152115, 0.152115, 0.345755, 0.119508, 0.119508, 0.129503, 0.129503, 0.129503, 0.129503, 0.119508, 0.119508, 0.074228, 0.074228, 0.074228, 0.074228, 0.479745, 0.137057, 0.118792, 0.115054, 0.118792, 0.137057]"
COc1cccc(CNC(=O)c2cc3c(s2)N(C)CCC3)c1OC,"[-0.133542, -0.211369, 0.163407, -0.233496, -0.084248, -0.170242, -0.007542, 0.019193, -0.403849, 0.542049, -0.725116, -0.207362, -0.150386, -0.043273, 0.085035, -0.014096, -0.034214, -0.222165, -0.020816, -0.15117, -0.138224, 0.087409, -0.261976, -0.130233, 0.107811, 0.107811, 0.107811, 0.129586, 0.112097, 0.116158, 0.074373, 0.074373, 0.319297, 0.150127, 0.114056, 0.114056, 0.114056, 0.08093, 0.08093, 0.087713, 0.087713, 0.085521, 0.085521, 0.09876, 0.09876, 0.09876]"
CC1([NH+]2CCCCC2)COc2ccc(Br)cc2C1O,"[-0.415962, 0.168567, -0.070634, -0.044373, -0.147153, -0.13143, -0.147153, -0.044373, -0.022349, -0.273819, 0.208025, -0.18169, -0.12732, 0.097811, -0.149463, -0.16886, -0.054374, 0.159442, -0.569395, 0.136553, 0.136553, 0.136553, 0.321716, 0.11979, 0.11979, 0.094793, 0.094793, 0.078891, 0.078891, 0.094793, 0.094793, 0.11979, 0.11979, 0.107784, 0.107784, 0.14364, 0.133255, 0.139276, 0.094087, 0.44119]"
N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1,"[-0.549181, 0.400855, -0.203502, -0.071313, 0.27686, -0.156528, -0.332761, 0.281558, -0.028661, -0.076611, -0.223288, 0.279623, -0.25307, 0.024353, 0.064015, -0.15086, -0.092081, -0.10908, -0.092081, -0.15086, -0.223288, -0.076611, -0.371283, 0.167626, 0.167626, 0.14093, 0.14093, 0.112272, 0.137882, 0.085594, 0.085594, 0.113876, 0.105935, 0.105566, 0.105935, 0.113876, 0.137882, 0.112272]"
COC1(OC)[C@]2(Cl)CC[C@@]1(Cl)C[C@H]2OC(C)=O,"[-0.118033, -0.298364, 0.313264, -0.298364, -0.118033, 0.048256, -0.149685, -0.177234, -0.189844, 0.125085, -0.16576, -0.26975, 0.150745, -0.307511, 0.728393, -0.51544, -0.616175, 0.098663, 0.098663, 0.098663, 0.098663, 0.098663, 0.098663, 0.107205, 0.107205, 0.107398, 0.107398, 0.123857, 0.123857, 0.076284, 0.171091, 0.171091, 0.171091]"
CN(C)c1ccc(C2(C(=O)[O-])CCCCC2)s1,"[-0.219326, -0.147752, -0.219326, 0.104056, -0.234749, -0.178201, 0.001495, -0.00281, 0.678998, -0.817965, -0.823851, -0.153966, -0.122158, -0.12325, -0.122158, -0.153966, -0.051038, 0.102256, 0.102256, 0.102256, 0.102256, 0.102256, 0.102256, 0.136438, 0.135224, 0.075917, 0.075917, 0.066841, 0.066841, 0.064866, 0.064866, 0.066841, 0.066841, 0.075917, 0.075917]"
CC1=NC(c2ccccc2Br)C(O)=C1C[NH3+],"[-0.412623, 0.352133, -0.579804, 0.025202, 0.019334, -0.114397, -0.091414, -0.077412, -0.139368, 0.053566, -0.112077, 0.253812, -0.442088, -0.2166, 0.063166, -0.443962, 0.144898, 0.144898, 0.144898, 0.113733, 0.117389, 0.116749, 0.120963, 0.13052, 0.423489, 0.107639, 0.107639, 0.396572, 0.396572, 0.396572]"
Cc1ncc(C2C[NH2+]C(C3CCCCC3)C2)s1,"[-0.402567, 0.282491, -0.462878, -0.034236, -0.029074, 0.005581, -0.022006, -0.206644, 0.135097, -0.033051, -0.162333, -0.119648, -0.125025, -0.119648, -0.162333, -0.220345, -0.002707, 0.14787, 0.14787, 0.14787, 0.134557, 0.099754, 0.110232, 0.110232, 0.35254, 0.35254, 0.084307, 0.068783, 0.077748, 0.077748, 0.068495, 0.068495, 0.067555, 0.067555, 0.068495, 0.068495, 0.077748, 0.077748, 0.101344, 0.101344]"
Cc1cc(C)c(C(C)([NH2+]CC(F)(F)F)C(N)=O)c(C)c1,"[-0.374518, 0.184296, -0.238787, 0.145499, -0.383877, -0.150098, 0.166365, -0.433008, -0.212952, -0.239969, 0.777355, -0.246731, -0.246731, -0.246731, 0.568195, -0.660883, -0.62894, 0.145499, -0.383877, -0.238787, 0.121608, 0.121608, 0.121608, 0.119592, 0.127076, 0.127076, 0.127076, 0.158203, 0.158203, 0.158203, 0.337801, 0.337801, 0.191285, 0.191285, 0.39972, 0.39972, 0.127076, 0.127076, 0.127076, 0.119592]"
COc1ccc(COC2CC3C(CC2=O)C3(C)C)cc1,"[-0.129773, -0.255229, 0.259624, -0.227979, -0.115113, 0.021762, 0.022351, -0.296224, 0.081729, -0.183688, -0.125769, -0.120189, -0.265395, 0.48187, -0.557375, 0.208336, -0.378705, -0.378705, -0.115113, -0.227979, 0.106165, 0.106165, 0.106165, 0.127121, 0.11445, 0.073678, 0.073678, 0.061369, 0.091125, 0.091125, 0.092947, 0.088761, 0.12606, 0.12606, 0.11252, 0.11252, 0.11252, 0.11252, 0.11252, 0.11252, 0.11445, 0.127121]"
Clc1c(C)cc(S(=O)(=O)NC2=NCCCN2)c(S)c1,"[-0.094115, 0.124508, 0.116732, -0.375202, -0.107228, -0.168667, 1.237261, -0.630645, -0.625343, -0.61478, 0.566191, -0.651469, 0.054099, -0.188078, 0.04791, -0.467043, 0.130327, -0.202198, -0.193099, 0.135529, 0.126058, 0.131561, 0.142655, 0.371376, 0.063793, 0.059445, 0.086129, 0.09424, 0.071823, 0.059887, 0.341081, 0.194555, 0.162705]"
C=CC[NH2+][C@H](C#N)c1cc(Cl)c2c(c1)OCCCO2,"[-0.297765, -0.071155, -0.015812, -0.223871, 0.075961, 0.293569, -0.43019, 0.047733, -0.213832, 0.080366, -0.101382, 0.095959, 0.175049, -0.227345, -0.274684, 0.071607, -0.214131, 0.066135, -0.26197, 0.145356, 0.145356, 0.117428, 0.128451, 0.128451, 0.367059, 0.367059, 0.183947, 0.154184, 0.162212, 0.074316, 0.074316, 0.109046, 0.109046, 0.079764, 0.079764]"
Cn1c(=O)c(=O)n(C)n2c(=O)cc(C(F)(F)F)nc12,"[-0.214395, -0.091709, 0.420076, -0.488587, 0.373808, -0.504283, 0.03874, -0.252356, -0.107898, 0.539179, -0.561011, -0.31599, 0.108856, 0.741128, -0.24015, -0.24015, -0.24015, -0.426861, 0.418168, 0.141191, 0.141191, 0.141191, 0.142079, 0.142079, 0.142079, 0.193776]"
CCOC(=O)c1nc(C)n(N)c1-c1ccccc1F,"[-0.365964, 0.128971, -0.305528, 0.597297, -0.626358, -0.063767, -0.561871, 0.333759, -0.420653, 0.120116, -0.578535, 0.069698, -0.079202, -0.104071, -0.117733, -0.05022, -0.232609, 0.267766, -0.156931, 0.118722, 0.118722, 0.118722, 0.070667, 0.070667, 0.152516, 0.152516, 0.152516, 0.343346, 0.343346, 0.122089, 0.116002, 0.114056, 0.15195]"
O=c1cc(O)oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCC3,"[-0.654214, 0.520631, -0.511427, 0.55138, -0.513778, -0.19508, 0.279501, -0.132383, 0.21972, -0.164066, 0.167207, -0.165643, -0.079841, -0.098023, -0.078119, -0.167659, 0.534697, -0.653242, -0.324136, -0.200369, -0.108454, -0.137902, -0.118753, -0.135606, 0.204139, 0.492845, 0.135995, 0.115679, 0.11381, 0.113902, 0.139705, 0.11508, 0.105051, 0.083176, 0.075471, 0.070378, 0.071208, 0.071612, 0.076627, 0.089072, 0.091808]"
O1c2c(cccc2)OC[C@@]1(OCCO)C1=NCCN1,"[-0.270093, 0.140262, 0.13834, -0.189018, -0.103717, -0.101093, -0.192835, -0.226823, -0.067166, 0.336466, -0.357597, 0.028919, 0.089892, -0.620948, 0.30463, -0.572961, 0.020119, 0.013379, -0.40727, 0.144044, 0.112977, 0.112977, 0.14954, 0.117464, 0.117464, 0.084577, 0.084577, 0.069929, 0.069929, 0.344128, 0.078617, 0.078617, 0.072257, 0.072257, 0.328156]"
O=C1O[C@H]2[C@@H]3[C@@H]1c1c(occ1)C[C@H]3[C@@]1(C)[C@](O)(C(C)(C)CC[C@@H]1O)C2,"[-0.598431, 0.646311, -0.360502, 0.186949, -0.095817, -0.163743, -0.032634, 0.178137, -0.180934, 0.005976, -0.255859, -0.21814, -0.024878, 0.015269, -0.385118, 0.262881, -0.619118, 0.141982, -0.380787, -0.380787, -0.173173, -0.212146, 0.215401, -0.577772, -0.262617, 0.067648, 0.085363, 0.150044, 0.128379, 0.15275, 0.104945, 0.104945, 0.071623, 0.115023, 0.115023, 0.115023, 0.36791, 0.109232, 0.109232, 0.109232, 0.109232, 0.109232, 0.109232, 0.081812, 0.081812, 0.09573, 0.09573, 0.034561, 0.428149, 0.108845, 0.108845]"
O=C([O-])CCc1c(C(F)(F)F)oc2c1CCCC2,"[-0.820444, 0.753674, -0.872621, -0.279147, -0.120727, 0.023351, -0.119736, 0.760142, -0.263589, -0.246287, -0.255103, -0.182576, 0.199566, -0.088952, -0.130948, -0.125355, -0.110993, -0.199223, 0.113489, 0.113489, 0.088948, 0.088948, 0.085163, 0.085163, 0.074377, 0.074377, 0.075615, 0.075615, 0.10189, 0.10189]"
CC(c1cccc(S(N)(=O)=O)c1)N(C)c1nc2ccccc2o1,"[-0.392252, 0.135044, 0.056998, -0.109053, -0.068597, -0.084883, -0.12231, 1.279591, -0.829665, -0.670416, -0.670416, -0.124242, -0.173083, -0.215437, 0.505476, -0.616502, 0.150522, -0.173407, -0.113696, -0.108957, -0.199488, 0.169121, -0.241469, 0.12673, 0.12673, 0.12673, 0.068703, 0.132115, 0.122523, 0.130427, 0.408291, 0.408291, 0.127848, 0.116457, 0.116457, 0.116457, 0.127456, 0.109143, 0.107918, 0.144848]"
O=C(CNc1ccccc1)C[NH+]1CCN(c2ccccc2)CC1,"[-0.467851, 0.499384, -0.119129, -0.425557, 0.235028, -0.225955, -0.084197, -0.159172, -0.084197, -0.225955, -0.20572, 0.013853, -0.072639, -0.055233, -0.223445, 0.177891, -0.206952, -0.083122, -0.135503, -0.083122, -0.206952, -0.055233, -0.072639, 0.123135, 0.123135, 0.294626, 0.122202, 0.105986, 0.104753, 0.105986, 0.122202, 0.183366, 0.183366, 0.325585, 0.130287, 0.130287, 0.096838, 0.096838, 0.122108, 0.107302, 0.104753, 0.107302, 0.122108, 0.096838, 0.096838, 0.130287, 0.130287]"
CC(C)CC(C)[NH+](C)C(C)C(=O)N1CC[NH2+]CC1,"[-0.367708, 0.142392, -0.367708, -0.230347, 0.15365, -0.393391, -0.027841, -0.248377, 0.028869, -0.391068, 0.47022, -0.628526, -0.152086, -0.053919, -0.027823, -0.187676, -0.027823, -0.053919, 0.104225, 0.104225, 0.104225, 0.041983, 0.104225, 0.104225, 0.104225, 0.09761, 0.09761, 0.086756, 0.134019, 0.134019, 0.134019, 0.318903, 0.148476, 0.148476, 0.148476, 0.117078, 0.147246, 0.147246, 0.147246, 0.110491, 0.110491, 0.124675, 0.124675, 0.373955, 0.373955, 0.124675, 0.124675, 0.110491, 0.110491]"
[NH3+]CCOC(c1cccc(Cl)c1)c1cccs1,"[-0.432992, 0.025639, 0.018595, -0.310029, 0.12717, 0.068104, -0.155807, -0.060114, -0.173908, 0.169269, -0.153582, -0.217953, -0.044096, -0.172657, -0.113968, -0.197085, 0.064284, 0.397818, 0.397818, 0.397818, 0.101583, 0.101583, 0.074154, 0.074154, 0.084426, 0.112861, 0.115676, 0.131347, 0.141433, 0.139128, 0.126095, 0.163234]"
NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1,"[-0.730676, 0.731821, -0.720086, -0.827118, 1.246935, -0.694472, -0.681401, -0.153266, -0.059614, -0.189368, 0.279985, -0.412328, 0.613168, -0.632832, -0.257105, -0.258766, 0.749796, -0.814778, -0.865761, -0.184059, -0.060545, 0.385097, 0.385097, 0.385097, 0.385097, 0.131968, 0.145573, 0.358373, 0.117269, 0.117269, 0.116045, 0.116045, 0.145573, 0.131968]"
COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1,"[-0.122061, -0.212003, 0.435157, -0.494645, 0.380148, -0.415364, -0.306034, 0.262178, -0.386238, -0.34908, 1.124316, -0.65878, -0.65878, -0.123423, -0.074677, -0.090824, -0.061746, -0.090824, -0.074677, 0.109817, 0.109817, 0.109817, 0.139516, 0.139516, 0.139516, 0.146115, 0.135566, 0.135566, 0.135566, 0.12506, 0.123726, 0.118971, 0.123726, 0.12506]"
O=C(COCc1nnn2c1C[NH2+]CCC2)N1CCCC1,"[-0.672694, 0.491619, -0.092337, -0.279187, 0.021145, 0.073378, -0.340508, -0.216185, 0.13667, 0.035645, -0.064198, -0.173761, -0.016171, -0.174043, -0.06862, -0.139098, -0.013218, -0.134219, -0.134219, -0.013218, 0.112253, 0.112253, 0.091593, 0.091593, 0.149005, 0.149005, 0.371998, 0.371998, 0.115876, 0.115876, 0.109568, 0.109568, 0.124182, 0.124182, 0.072435, 0.072435, 0.083632, 0.083632, 0.083632, 0.083632, 0.072435, 0.072435]"
S(=O)(=O)(Cc1nc(-c2ccncc2)nc(N2CCCC2)c1)C,"[1.265369, -0.700844, -0.700844, -0.401359, 0.342168, -0.522203, 0.387494, 0.054507, -0.160115, 0.108454, -0.429427, 0.108454, -0.160115, -0.495325, 0.371311, -0.092158, -0.022352, -0.135388, -0.135388, -0.022352, -0.342581, -0.557191, 0.19239, 0.19239, 0.12149, 0.097284, 0.097284, 0.12149, 0.074211, 0.074211, 0.083754, 0.083754, 0.083754, 0.083754, 0.074211, 0.074211, 0.14372, 0.213993, 0.213993, 0.213993]"
Cn1ccnc1C(=O)C(C#N)c1nc2scc(C3CC3)c2c(=O)[nH]1,"[-0.241277, 0.109076, -0.072827, -0.013706, -0.423107, 0.094559, 0.410592, -0.459702, -0.224605, 0.358527, -0.507125, 0.429438, -0.475923, 0.184923, 0.087037, -0.245943, 0.09944, -0.036764, -0.22724, -0.22724, -0.212522, 0.58536, -0.637527, -0.395615, 0.133109, 0.133109, 0.133109, 0.167292, 0.137182, 0.225212, 0.1748, 0.090383, 0.115265, 0.115265, 0.115265, 0.115265, 0.38692]"
CC(C)(C)C(Nc1ccncc1)n1nnc2ccccc12,"[-0.382878, 0.210905, -0.390889, -0.387448, 0.157766, -0.411346, 0.297793, -0.25878, 0.11712, -0.50944, 0.129921, -0.269575, 0.027623, -0.103382, -0.356401, 0.120717, -0.140887, -0.105316, -0.07697, -0.170406, 0.075926, 0.116725, 0.108515, 0.117376, 0.113683, 0.112633, 0.121635, 0.099447, 0.123753, 0.124064, 0.095298, 0.318044, 0.149372, 0.08947, 0.090969, 0.131394, 0.135256, 0.116813, 0.117476, 0.144026]"
C[NH2+]C(Cc1cccnc1)Cc1sccc1Br,"[-0.206725, -0.190063, 0.155344, -0.237409, 0.073724, -0.084719, -0.132907, 0.094312, -0.438453, 0.039515, -0.220588, -0.015971, 0.089315, -0.168122, -0.162131, 0.02526, -0.089425, 0.136577, 0.136577, 0.136577, 0.371042, 0.371042, 0.070897, 0.12042, 0.12042, 0.125657, 0.127134, 0.092832, 0.093424, 0.126255, 0.126255, 0.169735, 0.144197]"
O=C([O-])Cc1c(-c2cccs2)nn2cccnc12,"[-0.816075, 0.739438, -0.861609, -0.287439, -0.095293, 0.135891, -0.026849, -0.147201, -0.110791, -0.189461, 0.09122, -0.440309, 0.167375, 0.037793, -0.213968, 0.141523, -0.429219, 0.21871, 0.12133, 0.12133, 0.127082, 0.131835, 0.166047, 0.163004, 0.151198, 0.104441]"
CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1,"[-0.36321, 0.090078, -0.389062, 0.556574, -0.691823, -0.101435, -0.17124, 0.077369, -0.21702, 0.179779, -0.30526, -0.204547, 1.281735, -0.570184, -0.662586, -0.662586, -0.17116, -0.114574, 0.004224, 0.020673, 0.112782, 0.112782, 0.112782, 0.069862, 0.069862, 0.356171, 0.158662, 0.1399, 0.117551, 0.117551, 0.117551, 0.220006, 0.220006, 0.220006, 0.13487, 0.133906]"
s1c([NH+]=C(N)N)nc(-c2cc([N+]([O-])=O)cc(NC=[NH+]CCC)c2)c1,"[0.065541, 0.32751, -0.454689, 0.696315, -0.664393, -0.687829, -0.473872, 0.185909, 0.082809, -0.162326, 0.086541, 0.595077, -0.410091, -0.409985, -0.230476, 0.244236, -0.306549, 0.298122, -0.249926, 0.008068, -0.104911, -0.325857, -0.18892, -0.272923, 0.414246, 0.422883, 0.428269, 0.410727, 0.4352, 0.129692, 0.16769, 0.378929, 0.160502, 0.374176, 0.089845, 0.100023, 0.079737, 0.07567, 0.103634, 0.106555, 0.102804, 0.170894, 0.201144]"
CC1COc2ccccc2N1C(=O)c1ncn(-c2ccccc2)n1,"[-0.383889, 0.124676, 0.005283, -0.256377, 0.182909, -0.212612, -0.080458, -0.128771, -0.153638, 0.071493, -0.171425, 0.482304, -0.596736, 0.194654, -0.469896, 0.124684, 0.142359, 0.134397, -0.179139, -0.075772, -0.099345, -0.076913, -0.166208, -0.36631, 0.120646, 0.12017, 0.131263, 0.093725, 0.10389, 0.086521, 0.138934, 0.111748, 0.113945, 0.132573, 0.175804, 0.144577, 0.118319, 0.113751, 0.11969, 0.129174]"
COCc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1,"[-0.136342, -0.278588, -0.014554, 0.311739, -0.222572, 0.13392, 1.06821, -0.630796, -0.630796, -0.122343, -0.047255, -0.149265, 0.186786, -0.122497, -0.149265, -0.047255, -0.407615, 0.510749, -0.446365, -0.486341, 0.09814, 0.09814, 0.09814, 0.090555, 0.090555, 0.16017, 0.142254, 0.154751, 0.154751, 0.142254, 0.150245, 0.150245, 0.150245]"
ClC1=C(NNc2ccccc2)C(=O)c2c(cccc2)C1=O,"[-0.105379, -0.09676, 0.075854, -0.151643, -0.258647, 0.196446, -0.206201, -0.075176, -0.138413, -0.077163, -0.20475, 0.398876, -0.459843, -0.06185, -0.031304, -0.083737, -0.061278, -0.081563, -0.067018, 0.38878, -0.58448, 0.307198, 0.317494, 0.120797, 0.109397, 0.106516, 0.106886, 0.134454, 0.118988, 0.124132, 0.124043, 0.115344]"
CCCn1c(C(C)(C)[NH2+]C)nc2ccc(F)cc12,"[-0.323634, -0.107781, -0.040401, -0.061713, 0.222528, 0.285033, -0.430533, -0.430533, -0.211291, -0.191512, -0.510415, 0.12555, -0.122811, -0.246442, 0.300273, -0.168652, -0.322754, 0.107703, 0.106009, 0.106009, 0.106009, 0.07907, 0.07907, 0.097845, 0.097845, 0.147268, 0.147268, 0.147268, 0.147268, 0.147268, 0.147268, 0.362847, 0.362847, 0.132837, 0.132837, 0.132837, 0.129991, 0.14656, 0.171165]"
C#CCN1CC(C)(C(C)C)Nc2cc(OC)c(OC)cc21,"[-0.390365, -0.003913, -0.011322, -0.19142, -0.102806, 0.252285, -0.409591, 0.054234, -0.359308, -0.357985, -0.484301, 0.175136, -0.331057, 0.150597, -0.241471, -0.119574, 0.111793, -0.26533, -0.129855, -0.304582, 0.077789, 0.280158, 0.093583, 0.127027, 0.07587, 0.070441, 0.112131, 0.123683, 0.117935, 0.046187, 0.109597, 0.105414, 0.105007, 0.110986, 0.108091, 0.108456, 0.303366, 0.145887, 0.098522, 0.094507, 0.097103, 0.099743, 0.106717, 0.092352, 0.148284]"
Nc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1,"[-0.651262, 0.356699, -0.237473, -0.056126, -0.189749, 0.349632, -0.629827, 0.055462, -0.492758, 0.126487, 0.025914, -0.12425, -0.096619, -0.092764, -0.096619, -0.12425, -0.180886, 0.27098, -0.376843, 0.376979, 0.376979, 0.136548, 0.109065, 0.434098, 0.115442, 0.112443, 0.109489, 0.112443, 0.115442, 0.165326]"
O=C([O-])c1nnc(C(=O)N2CCCCCC2)s1,"[-0.773804, 0.694143, -0.772839, 0.038126, -0.245193, -0.185931, 0.048205, 0.474709, -0.664193, -0.117992, -0.014824, -0.141236, -0.133857, -0.12172, -0.142537, -0.024459, 0.143946, 0.078965, 0.078965, 0.08575, 0.08575, 0.07015, 0.07015, 0.07015, 0.07015, 0.08575, 0.08575, 0.078965, 0.078965]"
[NH3+]Cc1nnn(Cc2ccccc2F)c1-c1ccco1,"[-0.421371, 0.003456, 0.085268, -0.328444, -0.183372, 0.15038, -0.081762, -0.056738, -0.113124, -0.116309, -0.063144, -0.230173, 0.250427, -0.15299, -0.01941, 0.138419, -0.194938, -0.194028, 0.040901, -0.165474, 0.404889, 0.349589, 0.397352, 0.131571, 0.13982, 0.129061, 0.13516, 0.122871, 0.111789, 0.114901, 0.148998, 0.167915, 0.154933, 0.143578]"
CC(C)C(NC(=O)OC(C)(C)C)n1nnc2ccccc12,"[-0.363203, 0.049225, -0.363203, 0.202417, -0.528375, 0.771511, -0.695733, -0.35852, 0.459654, -0.432796, -0.432796, -0.432796, 0.040498, -0.091482, -0.355345, 0.123336, -0.138421, -0.103219, -0.074848, -0.164297, 0.076168, 0.110523, 0.110523, 0.110523, 0.069109, 0.110523, 0.110523, 0.110523, 0.081434, 0.353117, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.126794, 0.134851, 0.114163, 0.118523, 0.136746]"
COC(COc1cc(-c2nccs2)ccc1N)OC,"[-0.13345, -0.291268, 0.30792, -0.032627, -0.289784, 0.135948, -0.218933, -0.008437, 0.18371, -0.448671, 0.042637, -0.21904, 0.056056, -0.121173, -0.204119, 0.21145, -0.680462, -0.352216, -0.122016, 0.115398, 0.097086, 0.095951, 0.050805, 0.087321, 0.09523, 0.142724, 0.122792, 0.178177, 0.116155, 0.130105, 0.365295, 0.289529, 0.092614, 0.110916, 0.094377]"
COc1c(F)cccc1CNC1=NC=NC1C(N)=O,"[-0.135248, -0.189737, 0.085276, 0.177694, -0.14817, -0.225178, -0.096411, -0.153275, -0.012854, 0.011507, -0.312934, 0.414516, -0.628492, 0.281772, -0.560094, -0.055657, 0.634685, -0.673295, -0.701469, 0.104852, 0.104852, 0.104852, 0.149076, 0.114059, 0.108164, 0.090515, 0.090515, 0.354043, 0.118071, 0.171565, 0.388398, 0.388398]"
COC(=O)C1(O)C2C=CC3C2C2C1C=CC2C3(O)C(=O)OC,"[-0.129204, -0.228748, 0.539973, -0.591499, 0.187277, -0.592928, -0.086526, -0.107159, -0.107159, -0.086526, -0.05621, -0.05621, -0.086526, -0.107159, -0.107159, -0.086526, 0.187277, -0.592928, 0.539973, -0.591499, -0.228748, -0.129204, 0.11543, 0.11543, 0.11543, 0.441063, 0.080211, 0.111034, 0.111034, 0.080211, 0.088864, 0.088864, 0.080211, 0.111034, 0.111034, 0.080211, 0.441063, 0.11543, 0.11543, 0.11543]"
CCN(CCNC(=O)NC1CCCCNC1=O)C(=O)OC(C)(C)C,"[-0.364948, 0.037308, -0.252274, -0.044293, 0.0174, -0.469833, 0.695917, -0.732496, -0.47521, 0.084948, -0.19414, -0.10303, -0.164468, 0.037302, -0.417259, 0.49227, -0.702453, 0.689789, -0.670835, -0.348241, 0.453758, -0.433385, -0.433385, -0.433385, 0.110933, 0.110933, 0.110933, 0.077276, 0.077276, 0.087759, 0.087759, 0.068439, 0.068439, 0.347275, 0.354833, 0.093252, 0.092068, 0.092068, 0.081265, 0.081265, 0.084318, 0.084318, 0.077425, 0.077425, 0.333651, 0.125781, 0.125781, 0.125781, 0.125781, 0.125781, 0.125781, 0.125781, 0.125781, 0.125781]"
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)N1CC(C)OC(C)C1,"[-0.138075, -0.189163, 0.283322, -0.293253, 0.170365, -0.377137, -0.004368, -0.108401, 0.154498, -0.37555, -0.299993, 1.183814, -0.638082, -0.638082, -0.305331, -0.093074, 0.2311, -0.401448, -0.384712, 0.2311, -0.401448, -0.093074, 0.115795, 0.115795, 0.115795, 0.15383, 0.13097, 0.13097, 0.13097, 0.12957, 0.12957, 0.12957, 0.092506, 0.092506, 0.04339, 0.124559, 0.124559, 0.124559, 0.04339, 0.124559, 0.124559, 0.124559, 0.092506, 0.092506]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2C#N)c(OC)c1,"[-0.128288, -0.229153, 0.330903, -0.410672, 0.283144, -0.210565, -0.130271, -0.25501, 0.152149, -0.029035, -0.157803, -0.179015, 0.526382, -0.662133, -0.138158, 0.34353, -0.465988, 0.283144, -0.210565, -0.130271, -0.410672, 0.109506, 0.109506, 0.109506, 0.147927, 0.110438, 0.110438, 0.110438, 0.146317, 0.395026, 0.110438, 0.110438, 0.110438, 0.147927]"
Cc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)[O-])c2cc1C,"[-0.368887, 0.101605, -0.204385, 0.133581, -0.284536, -0.082655, 0.759859, -0.248864, -0.252459, -0.247539, 0.464503, -0.594202, -0.092638, 0.027423, -0.365498, 0.677413, -0.80996, -0.795455, 0.142568, -0.271244, 0.161124, -0.372577, 0.123099, 0.123099, 0.123099, 0.132376, 0.121297, 0.120412, 0.120412, 0.120412, 0.15476, 0.127952, 0.127952, 0.127952]"
Cn1c(C(O)c2nc3ccccc3n2C)nc2ccccc12,"[-0.216728, -0.020341, 0.247834, 0.127108, -0.586928, 0.247834, -0.567922, 0.151624, -0.165281, -0.115517, -0.103673, -0.182198, 0.081407, -0.020341, -0.216728, -0.567922, 0.151624, -0.165281, -0.115517, -0.103673, -0.182198, 0.081407, 0.122909, 0.122909, 0.122909, 0.104922, 0.45724, 0.124435, 0.108039, 0.110685, 0.127739, 0.122909, 0.122909, 0.122909, 0.124435, 0.108039, 0.110685, 0.127739]"
CC(C(N)=O)c1cc(Br)c2nncn2c1,"[-0.343762, -0.099982, 0.642273, -0.696114, -0.707159, 0.058983, -0.141623, 0.018871, -0.066477, 0.234302, -0.415473, -0.314058, 0.077629, 0.053065, -0.063596, 0.121306, 0.121306, 0.121306, 0.117655, 0.387893, 0.387893, 0.1505, 0.180306, 0.174958]"
Cc1ccc(C(C(C)[NH3+])n2nc(C)c(Cl)c2C)o1,"[-0.41262, 0.288089, -0.27268, -0.21057, 0.141491, -0.031801, 0.207813, -0.406018, -0.47206, 0.093176, -0.471994, 0.212942, -0.380169, -0.101238, -0.077452, 0.138755, -0.394577, -0.205389, 0.139527, 0.139527, 0.139527, 0.157781, 0.159256, 0.130409, 0.093806, 0.130461, 0.130461, 0.130461, 0.397285, 0.397285, 0.397285, 0.133621, 0.133621, 0.133621, 0.136788, 0.136788, 0.136788]"
CC(C)=CCn1nc(Br)nc1Br,"[-0.384196, 0.213064, -0.384196, -0.256131, -0.030685, 0.141244, -0.395498, 0.333585, -0.035658, -0.52888, 0.262176, 0.008315, 0.120091, 0.120091, 0.120091, 0.120091, 0.120091, 0.120091, 0.109135, 0.11359, 0.11359]"
CCC1(CC)C[NH+](C2c3ccccc3C3(CC[NH2+]CC3)C2O)CCO1,"[-0.317906, -0.17585, 0.268628, -0.17585, -0.317906, -0.154073, -0.01586, 0.010256, -0.002595, -0.136409, -0.097229, -0.09158, -0.146057, 0.020645, 0.048457, -0.210089, 0.007279, -0.210534, 0.007279, -0.210089, 0.154044, -0.590288, -0.083267, 0.036576, -0.361462, 0.107199, 0.107199, 0.107199, 0.093574, 0.093574, 0.093574, 0.093574, 0.107199, 0.107199, 0.107199, 0.124578, 0.124578, 0.317535, 0.138866, 0.116393, 0.11074, 0.111144, 0.12287, 0.108781, 0.108781, 0.101504, 0.101504, 0.380977, 0.380977, 0.101504, 0.101504, 0.108781, 0.108781, 0.091323, 0.41878, 0.129456, 0.129456, 0.09379, 0.09379]"
O=C(NC(C)C)CO/N=C(/C=C/c1ccccc1)C,"[-0.713966, 0.582076, -0.434683, 0.262225, -0.392253, -0.392253, -0.108388, -0.1283, -0.325284, 0.304396, -0.198361, -0.102513, 0.092842, -0.142765, -0.097713, -0.103953, -0.097713, -0.142765, -0.402118, 0.349885, 0.051475, 0.116977, 0.116977, 0.116977, 0.116977, 0.116977, 0.116977, 0.116962, 0.116962, 0.117993, 0.119822, 0.111863, 0.108746, 0.107006, 0.108746, 0.111863, 0.139435, 0.139435, 0.139435]"
O=C1C(OC)=CC2=C3c4c(cc(OC)cc4)OC[C@]3(O)CC2=C1,"[-0.64207, 0.404851, 0.135938, -0.214933, -0.131347, -0.250503, 0.005308, -0.001868, -0.089155, 0.263925, -0.351538, 0.311189, -0.217966, -0.135773, -0.262719, -0.050124, -0.238416, -0.04612, 0.287294, -0.617242, -0.257402, 0.144129, -0.314567, 0.112172, 0.112172, 0.112172, 0.128432, 0.164928, 0.111226, 0.111226, 0.111226, 0.138322, 0.125762, 0.104523, 0.104523, 0.424885, 0.12983, 0.12983, 0.147883]"
O=C(OCc1ccccc1)N[C@H](C(=O)NN)Cc1nc[nH]c1,"[-0.694334, 0.740019, -0.308155, 0.041906, 0.070566, -0.155478, -0.096923, -0.1107, -0.096923, -0.155478, -0.475953, 0.069606, 0.500732, -0.650401, -0.231703, -0.581281, -0.214155, 0.152509, -0.488838, 0.130211, -0.23577, -0.143342, 0.085082, 0.085082, 0.114731, 0.107032, 0.104527, 0.107032, 0.114731, 0.358028, 0.094167, 0.249914, 0.311554, 0.311554, 0.115401, 0.115401, 0.12693, 0.386556, 0.146164]"
C[NH2+]C(COC)CC1=NS(=O)(=O)c2ccccc21,"[-0.200735, -0.175904, 0.130614, -0.005925, -0.248232, -0.135758, -0.292978, 0.361207, -0.525739, 1.199775, -0.606275, -0.606275, -0.139115, -0.068008, -0.066277, -0.066478, -0.089024, -0.018833, 0.129196, 0.129196, 0.129196, 0.37051, 0.37051, 0.094738, 0.078905, 0.078905, 0.093654, 0.093654, 0.093654, 0.164894, 0.164894, 0.150661, 0.1312, 0.127519, 0.152672]"
O=C(NCC(O)c1ccco1)Nc1nnc(CC(F)(F)F)s1,"[-0.693342, 0.725167, -0.436231, -0.015405, 0.166227, -0.60484, 0.12235, -0.238876, -0.203342, 0.015272, -0.163302, -0.456793, 0.350032, -0.373138, -0.285004, 0.210885, -0.420173, 0.811117, -0.261936, -0.261936, -0.261936, 0.009187, 0.345712, 0.08789, 0.08789, 0.063007, 0.435468, 0.157176, 0.148352, 0.129881, 0.406597, 0.202023, 0.202023]"
Cc1[nH]c2ccccc2c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.389835, 0.257443, -0.335108, 0.163914, -0.203161, -0.127602, -0.135147, -0.151072, -0.020593, -0.248609, 0.312752, -0.472418, 0.651341, -0.684926, -0.757927, 0.499984, -0.699406, 0.169441, -0.181213, -0.127633, -0.120005, -0.182385, 0.101604, -0.204318, 0.134143, 0.134143, 0.134143, 0.365138, 0.129407, 0.103447, 0.1017, 0.109473, 0.065968, 0.367718, 0.393485, 0.393485, 0.123904, 0.10631, 0.108048, 0.114366]"
COC(=O)C([NH3+])C12CC3CC(CC(Br)(C3)C1)C2,"[-0.137027, -0.227874, 0.576824, -0.559804, -0.01958, -0.42866, 0.127004, -0.23186, 0.058013, -0.198897, 0.058013, -0.23817, 0.255072, -0.285724, -0.23817, -0.267089, -0.23186, 0.12102, 0.12102, 0.12102, 0.146056, 0.394797, 0.394797, 0.394797, 0.092489, 0.092489, 0.066895, 0.082836, 0.082836, 0.066895, 0.099327, 0.099327, 0.099327, 0.099327, 0.114778, 0.114778, 0.092489, 0.092489]"
s1c2c(cccc2)cc1C([NH3+])C(=O)NCc1ccccc1,"[-0.006814, 0.016957, 0.058285, -0.136114, -0.106096, -0.089541, -0.142933, -0.195564, -0.025622, 0.05069, -0.4493, 0.517311, -0.639236, -0.378915, -0.004921, 0.072918, -0.14395, -0.091252, -0.10493, -0.09397, -0.154722, 0.123617, 0.107967, 0.113265, 0.128074, 0.156683, 0.16259, 0.406961, 0.398237, 0.389968, 0.352491, 0.090338, 0.083533, 0.102813, 0.105654, 0.105145, 0.107373, 0.113008]"
COc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,"[-0.123448, -0.247784, 0.267874, -0.209429, -0.13031, 0.133601, -0.104586, 0.423275, -0.433079, -0.655604, 0.429498, -0.642898, -0.184337, 0.402884, -0.626176, -0.02584, -0.124296, -0.084898, -0.097428, -0.084898, -0.124296, -0.13031, -0.209429, 0.105288, 0.105288, 0.105288, 0.132361, 0.133792, 0.152745, 0.152745, 0.152745, 0.36436, 0.36436, 0.113109, 0.107328, 0.105914, 0.107328, 0.113109, 0.133792, 0.132361]"
CC(O)c1cnc(N(C)c2ccccc2F)s1,"[-0.415621, 0.297874, -0.661634, -0.097328, -0.016978, -0.492474, 0.281036, -0.078788, -0.232272, 0.061816, -0.156787, -0.108067, -0.077066, -0.225738, 0.212828, -0.142705, -0.014607, 0.123394, 0.123394, 0.123394, 0.048929, 0.439693, 0.131931, 0.123055, 0.123055, 0.123055, 0.125748, 0.115805, 0.115596, 0.14946]"
Cn1cc(C(=O)Nc2ccc(-n3cncn3)cc2)c(C(F)(F)F)c1,"[-0.236773, 0.111762, -0.081258, -0.154691, 0.552733, -0.594024, -0.412184, 0.246588, -0.180858, -0.156406, 0.11834, 0.139605, 0.113451, -0.512143, 0.16941, -0.372825, -0.156406, -0.180858, -0.246215, 0.802793, -0.267233, -0.267233, -0.267233, -0.07391, 0.129105, 0.129105, 0.129105, 0.165248, 0.34709, 0.135617, 0.131095, 0.170284, 0.146386, 0.131095, 0.135617, 0.155822]"
[O-]C(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)C(OC)OC(C)=C3,"[-0.777652, 0.702753, -0.792442, -0.16942, 0.186854, -0.529305, 0.274401, -0.520298, -0.344886, 0.252271, -0.170225, 0.330065, -0.327116, 0.433325, -0.601105, -0.162575, 0.364082, -0.33911, -0.118864, -0.29841, 0.409394, -0.4385, -0.428198, 0.414975, 0.474505, 0.183872, 0.064445, 0.114281, 0.09322, 0.091462, 0.152407, 0.150381, 0.149293, 0.176121]"
C=CCn1c(NCCCn2ccnc2)cc(=O)n(C)c1=O,"[-0.332808, -0.062022, -0.026826, -0.205469, 0.399983, -0.356872, 0.042875, -0.17604, -0.030701, 0.025412, -0.125919, -0.042406, -0.555228, 0.098933, -0.535984, 0.561447, -0.697437, -0.176626, -0.2017, 0.606845, -0.656464, 0.143376, 0.143376, 0.107374, 0.118464, 0.118464, 0.307422, 0.079431, 0.079431, 0.098555, 0.098555, 0.102433, 0.102433, 0.15294, 0.126185, 0.14124, 0.166988, 0.120114, 0.120114, 0.120114]"
C[NH2+]C(C(=O)[O-])c1nnc2n(C)c3ccccc3n12,"[-0.203357, -0.144488, -0.059975, 0.66771, -0.747211, -0.733375, 0.24579, -0.360411, -0.440147, 0.355186, -0.078839, -0.213425, 0.089756, -0.172996, -0.087898, -0.106682, -0.150256, 0.10957, -0.117875, 0.140158, 0.140158, 0.140158, 0.339052, 0.339052, 0.16254, 0.127346, 0.127346, 0.127346, 0.136858, 0.115392, 0.116654, 0.136862]"
CCC(C)C(C(=O)[O-])n1nc2n(c1=O)CCOC2,"[-0.322881, -0.102783, 0.031973, -0.355755, -0.052697, 0.686139, -0.838673, -0.789851, -0.047496, -0.438735, 0.280122, -0.174286, 0.551713, -0.634699, -0.04899, 0.033791, -0.30719, -0.021141, 0.100151, 0.100151, 0.100151, 0.068781, 0.068781, 0.056891, 0.111298, 0.111298, 0.111298, 0.096767, 0.105819, 0.105819, 0.090893, 0.090893, 0.116222, 0.116222]"
O=C(Nc1ccsc1-c1nnc(C2CC2)o1)c1ccsc1,"[-0.641049, 0.600849, -0.374769, 0.238944, -0.19976, -0.141118, 0.112693, -0.217789, 0.370354, -0.331107, -0.386531, 0.402001, -0.113565, -0.207563, -0.207563, -0.220185, -0.064799, -0.142736, -0.182007, 0.132851, -0.206152, 0.317329, 0.13669, 0.186291, 0.132268, 0.124786, 0.124786, 0.124786, 0.124786, 0.148405, 0.173188, 0.185684]"
Cc1nc(C)c(CSc2nc3ccccc3c(=O)[nH]2)s1,"[-0.404902, 0.288878, -0.507395, 0.246887, -0.383483, -0.064417, -0.150208, -0.085915, 0.364351, -0.482735, 0.250046, -0.177697, -0.052886, -0.105519, -0.074205, -0.157399, 0.582536, -0.662274, -0.394174, -0.007133, 0.149314, 0.149314, 0.149314, 0.131592, 0.131592, 0.131592, 0.132754, 0.132754, 0.131934, 0.119039, 0.116108, 0.112972, 0.389364]"
CCc1nnn(-c2ccc(NC(=O)CSc3c[nH]nn3)cc2)n1,"[-0.310793, -0.14948, 0.336686, -0.357079, -0.129391, 0.255169, 0.106635, -0.136838, -0.168587, 0.249769, -0.41209, 0.608758, -0.623835, -0.31176, -0.059022, 0.06167, -0.058228, -0.076914, -0.142755, -0.320463, -0.168587, -0.136838, -0.376578, 0.109662, 0.109662, 0.109662, 0.111983, 0.111983, 0.128482, 0.140064, 0.32111, 0.170348, 0.170348, 0.187337, 0.381368, 0.140064, 0.128482]"
c1ccc(-c2cc3c(cc4c5nncn5ncn34)o2)cc1,"[-0.101706, -0.096171, -0.127701, 0.010145, 0.191449, -0.300124, 0.058515, 0.167169, -0.278547, 0.064406, 0.196984, -0.381393, -0.344722, 0.07728, 0.132149, -0.326094, 0.173625, -0.027801, -0.168795, -0.127701, -0.096171, 0.108364, 0.112195, 0.113987, 0.190055, 0.190662, 0.18623, 0.177529, 0.113987, 0.112195]"
Cc1nc(C2CC[NH2+]C2)nc(N)c1S(C)(=O)=O,"[-0.430438, 0.415515, -0.559926, 0.433156, -0.094727, -0.163714, 0.005251, -0.177894, -0.026034, -0.493054, 0.505964, -0.617774, -0.410463, 1.233743, -0.559165, -0.673264, -0.673264, 0.147765, 0.147765, 0.147765, 0.109982, 0.103192, 0.103192, 0.106192, 0.106192, 0.344724, 0.344724, 0.118612, 0.118612, 0.373881, 0.373881, 0.213203, 0.213203, 0.213203]"
COc1cc2c(c(OC)c1OC)C(O)CC2C(=O)[O-],"[-0.130013, -0.204726, 0.186831, -0.318665, 0.090318, -0.179743, 0.155353, -0.208203, -0.124387, 0.002807, -0.243065, -0.138174, 0.272095, -0.670798, -0.214191, -0.131202, 0.724193, -0.851021, -0.826526, 0.108982, 0.108982, 0.108982, 0.132489, 0.100666, 0.100666, 0.100666, 0.099623, 0.099623, 0.099623, 0.042066, 0.431974, 0.09344, 0.09344, 0.087891]"
[O-][N+](=O)c1c(OC)ccc2[nH]cc(CCNC(=O)C)c12,"[-0.430204, 0.625119, -0.483034, -0.098621, 0.228358, -0.218096, -0.127629, -0.239386, -0.117341, 0.140083, -0.277352, -0.032836, -0.043401, -0.168905, 0.031836, -0.414097, 0.668023, -0.764883, -0.484428, -0.074754, 0.111165, 0.111165, 0.111165, 0.142018, 0.148261, 0.381549, 0.131397, 0.097484, 0.097484, 0.067777, 0.067777, 0.340711, 0.157866, 0.157866, 0.157866]"
s1c2c([n+](CC(=NO)c3ccccc3)c1)cccc2,"[0.218972, -0.031113, 0.115549, 0.088119, -0.116581, 0.135697, -0.179507, -0.392573, 0.016436, -0.121992, -0.090644, -0.090331, -0.090516, -0.131234, -0.011127, -0.157641, -0.060683, -0.073907, -0.105054, 0.150478, 0.156201, 0.453548, 0.099243, 0.113452, 0.107736, 0.112253, 0.110075, 0.206822, 0.162392, 0.12938, 0.126658, 0.149893]"
NC(=O)Cn1cc(C(=O)c2ccncc2)c(=O)c2cc(Cl)ccc12,"[-0.700109, 0.642905, -0.709359, -0.216928, 0.015662, 0.089908, -0.259936, 0.46538, -0.57267, 0.05484, -0.169179, 0.11461, -0.441352, 0.116786, -0.172009, 0.417451, -0.576778, -0.081217, -0.143761, 0.150614, -0.127702, -0.115754, -0.15334, 0.148951, 0.403681, 0.401433, 0.166964, 0.18649, 0.159775, 0.136419, 0.09797, 0.095391, 0.138744, 0.133144, 0.153893, 0.149083]"
Cc1nc(Cl)sc1S(=O)(=O)NCc1ccnn1C,"[-0.400115, 0.347863, -0.433225, 0.217365, -0.014538, 0.161651, -0.323432, 1.236078, -0.620173, -0.620173, -0.519414, -0.017491, 0.109168, -0.299661, 0.004666, -0.458386, 0.19133, -0.258367, 0.146485, 0.146485, 0.146485, 0.370409, 0.099451, 0.099451, 0.158873, 0.130397, 0.132939, 0.132939, 0.132939]"
CC(O)C[NH+](Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(C)C,"[-0.428701, 0.290004, -0.639262, -0.145468, -0.03077, -0.111336, 0.060479, -0.114532, -0.15223, 0.145438, 0.168296, -0.061439, -0.221348, -0.0389, 0.764506, -0.241567, -0.257594, -0.253978, -0.330226, -0.163922, -0.117436, 0.207305, -0.400313, -0.404951, 0.131524, 0.131524, 0.131524, 0.057955, 0.443229, 0.128927, 0.128927, 0.273276, 0.142596, 0.142596, 0.130996, 0.134747, 0.175848, 0.174799, 0.134747, 0.130996, 0.07344, 0.135048, 0.135048, 0.135048, 0.135048, 0.135048, 0.135048]"
COc1cc(C)cc2c1N(C)C(=O)C2[NH+]1CC[NH2+]CC1,"[-0.138211, -0.195194, 0.193319, -0.292378, 0.182671, -0.372687, -0.227996, -0.024768, 0.002431, -0.057176, -0.209766, 0.473811, -0.593803, -0.041031, -0.011741, -0.075851, -0.041792, -0.194414, -0.041792, -0.075851, 0.108565, 0.108565, 0.108565, 0.136987, 0.120762, 0.120762, 0.120762, 0.140291, 0.120742, 0.120742, 0.120742, 0.177953, 0.342697, 0.143718, 0.143718, 0.140231, 0.140231, 0.379142, 0.379142, 0.140231, 0.140231, 0.143718, 0.143718]"
S([C@@H]1O[C@H](CO)[C@@H](O)[C@H](n2nncc2)[C@H]1O)C,"[-0.157265, 0.100507, -0.341215, 0.105704, 0.087118, -0.626385, 0.137048, -0.594129, -0.035956, 0.145569, -0.146317, -0.324127, -0.05549, -0.105774, 0.152633, -0.602137, -0.334018, 0.088272, 0.069432, 0.072372, 0.072372, 0.426636, 0.065386, 0.383355, 0.112614, 0.155665, 0.186211, 0.091577, 0.441632, 0.142903, 0.142903, 0.142903]"
[NH3+]CC1(c2ccccc2Br)CNC(=O)C1,"[-0.425939, -0.012035, 0.092676, 0.001299, -0.128445, -0.08765, -0.078428, -0.140287, 0.060343, -0.105579, -0.045458, -0.392359, 0.615898, -0.725504, -0.359969, 0.392107, 0.392107, 0.392107, 0.101392, 0.101392, 0.11996, 0.115148, 0.121256, 0.127778, 0.088271, 0.088271, 0.371514, 0.160068, 0.160068]"
O=C1[NH+]=CN=C2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=NN[C@@H]12,"[-0.483228, 0.591085, -0.359342, 0.339047, -0.424974, 0.242984, 0.013369, 0.114113, -0.363581, 0.112223, 0.060469, -0.630336, 0.136738, -0.592065, 0.136675, -0.608971, -0.066058, -0.036685, -0.123174, 0.410742, 0.164426, 0.083962, 0.062014, 0.06638, 0.068104, 0.442101, 0.070296, 0.449393, 0.060666, 0.41518, 0.384445, 0.264002]"
Nc1ncncc1-c1noc(C2CCC[NH+]2C2CCC2)n1,"[-0.617748, 0.483371, -0.524394, 0.306273, -0.502051, 0.165007, -0.200486, 0.328143, -0.266438, -0.076586, 0.360868, 0.020818, -0.163578, -0.131216, -0.032713, -0.060603, 0.123284, -0.199232, -0.124427, -0.199232, -0.468027, 0.37701, 0.37701, 0.096693, 0.106219, 0.156248, 0.111692, 0.111692, 0.097411, 0.097411, 0.121347, 0.121347, 0.337867, 0.081716, 0.104673, 0.104673, 0.083305, 0.083305, 0.104673, 0.104673]"
O=C([O-])CSc1cc(-c2ccncc2)nc(-c2ccccc2F)n1,"[-0.818764, 0.754719, -0.823063, -0.308233, -0.036018, 0.266622, -0.268432, 0.289982, 0.071987, -0.166433, 0.112604, -0.422549, 0.112604, -0.166433, -0.485407, 0.431656, -0.138147, -0.088897, -0.116247, -0.055973, -0.230806, 0.27659, -0.154563, -0.474313, 0.14452, 0.14452, 0.171042, 0.137574, 0.097515, 0.097515, 0.137574, 0.120018, 0.115795, 0.118577, 0.152862]"
[O-][n+]1c(-c2ccccc2)nnc2c1C(C)(C)[NH2+]C2(C)C,"[-0.453883, 0.309591, 0.215972, -0.003788, -0.113545, -0.091415, -0.076322, -0.089963, -0.11486, -0.240348, -0.20318, 0.099739, 0.00481, 0.337759, -0.431562, -0.428539, -0.338698, 0.321451, -0.426936, -0.425896, 0.124974, 0.118171, 0.114037, 0.117419, 0.122536, 0.156921, 0.148332, 0.143842, 0.149362, 0.142646, 0.155438, 0.378859, 0.380893, 0.154346, 0.146443, 0.147661, 0.146802, 0.152938, 0.147993]"
Cc1ccc(C)c2c1C([NH2+]C1CC1)CC(C)S2(=O)=O,"[-0.399592, 0.12016, -0.114639, -0.136593, 0.175966, -0.38911, -0.20442, -0.033856, 0.092527, -0.22917, 0.092659, -0.251241, -0.251241, -0.210656, -0.080669, -0.344804, 1.105201, -0.657523, -0.657523, 0.140487, 0.140487, 0.140487, 0.131242, 0.131579, 0.130777, 0.130777, 0.130777, 0.125039, 0.352882, 0.352882, 0.094055, 0.140067, 0.140067, 0.140067, 0.140067, 0.127641, 0.127641, 0.171404, 0.128699, 0.128699, 0.128699]"
C1=NN2C(c3ccccc3)=CC(c3ccccc3)[NH+]=C2N1,"[0.177951, -0.331493, 0.012776, 0.121082, 0.036344, -0.133073, -0.090686, -0.092424, -0.090686, -0.133073, -0.253437, 0.160151, 0.036298, -0.141188, -0.092286, -0.099327, -0.092286, -0.141188, -0.3966, 0.464232, -0.321999, 0.187392, 0.116339, 0.113649, 0.110927, 0.113649, 0.116339, 0.166284, 0.096542, 0.109437, 0.110702, 0.109085, 0.110702, 0.109437, 0.412962, 0.417465]"
Cc1oc2ccc(OC(C)C(=O)[O-])cc2c1C(=O)[O-],"[-0.409864, 0.331745, -0.229501, 0.173221, -0.173252, -0.210657, 0.238747, -0.323596, 0.121555, -0.387054, 0.66407, -0.810573, -0.806315, -0.240032, 0.01685, -0.27652, 0.721103, -0.820224, -0.831727, 0.142725, 0.142725, 0.142725, 0.141005, 0.123566, 0.07022, 0.119278, 0.119278, 0.119278, 0.131223]"
COc1ccc2oc(C)c(C(=O)C(C#N)c3nc(C)cs3)c2c1,"[-0.129151, -0.248765, 0.254269, -0.227302, -0.158186, 0.166574, -0.194599, 0.360393, -0.436745, -0.269257, 0.483323, -0.493364, -0.192513, 0.360422, -0.493369, 0.152867, -0.414745, 0.290189, -0.394435, -0.280321, 0.089161, 0.017386, -0.25382, 0.105896, 0.105896, 0.105896, 0.135116, 0.147794, 0.156762, 0.156762, 0.156762, 0.207675, 0.134925, 0.134925, 0.134925, 0.193267, 0.13539]"
Cc1ccc2nc(-c3ccsc3)c(Nc3c(C)cccc3C)n2c1,"[-0.36675, 0.102114, -0.134928, -0.195017, 0.282945, -0.61925, 0.063466, 0.04958, -0.152797, -0.196852, 0.08725, -0.228188, 0.181464, -0.389293, 0.094803, 0.07991, -0.363243, -0.169589, -0.112696, -0.169589, 0.07991, -0.363243, -0.033887, -0.09269, 0.12115, 0.12115, 0.12115, 0.12133, 0.143301, 0.125155, 0.163573, 0.150887, 0.327798, 0.11626, 0.11626, 0.11626, 0.108363, 0.103775, 0.108363, 0.11626, 0.11626, 0.11626, 0.153015]"
Fc1cc2c([nH]c(O)c2N=Nc2n[nH]c(=O)[nH]c2=O)cc1,"[-0.171214, 0.285107, -0.257845, -0.007108, 0.153171, -0.376777, 0.451126, -0.500097, -0.075713, -0.1737, -0.226423, 0.114975, -0.214562, -0.239834, 0.693714, -0.684723, -0.445098, 0.542032, -0.596909, -0.149323, -0.241323, 0.128683, 0.41129, 0.496905, 0.388147, 0.408366, 0.140263, 0.146867]"
Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)[O-])n2C,"[-0.369458, 0.13749, -0.17503, -0.180845, 0.09209, -0.065371, -0.206044, -0.006411, -0.15171, -0.01278, -0.122079, -0.26432, 0.555511, -0.69889, -0.085972, 0.702591, -0.794587, -0.791095, 0.020501, -0.219475, 0.113315, 0.114541, 0.116737, 0.112609, 0.120524, 0.113453, 0.080915, 0.073449, 0.088055, 0.087805, 0.124276, 0.123942, 0.12639, 0.128018, 0.111857]"
CC[NH+]1CCC(N(C)c2c(N)ccc(F)c2F)CC1,"[-0.36061, 0.015835, -0.027117, -0.034098, -0.216125, 0.125115, -0.179419, -0.233187, -0.058544, 0.232073, -0.669725, -0.221726, -0.208364, 0.132945, -0.151497, 0.104406, -0.131304, -0.216125, -0.034098, 0.124287, 0.124287, 0.124287, 0.104313, 0.104313, 0.3319, 0.116019, 0.116019, 0.104525, 0.104525, 0.057885, 0.10496, 0.10496, 0.10496, 0.34064, 0.34064, 0.132544, 0.149414, 0.104525, 0.104525, 0.116019, 0.116019]"
CC1Cn2c(nc(=O)c3c2NC[NH+](CCc2ccccc2)C3)S1,"[-0.370679, 0.088855, -0.066119, -0.10343, 0.341024, -0.608547, 0.575852, -0.710018, -0.283713, 0.338279, -0.382006, 0.100021, -0.036911, -0.033678, -0.209578, 0.110515, -0.162074, -0.096639, -0.111067, -0.096639, -0.162074, -0.025257, -0.071615, 0.125747, 0.125747, 0.125747, 0.094916, 0.129776, 0.129776, 0.359216, 0.138267, 0.138267, 0.344936, 0.118056, 0.118056, 0.110054, 0.110054, 0.114744, 0.107145, 0.105286, 0.107145, 0.114744, 0.12891, 0.12891]"
O=c1n(C)c(=O)c(N=Cc2ccccc2)c(N)n1C,"[-0.664799, 0.595557, -0.173712, -0.19762, 0.466443, -0.654636, -0.182898, -0.332245, 0.112204, 0.033576, -0.107609, -0.096525, -0.087022, -0.095089, -0.129244, 0.360678, -0.630863, -0.144469, -0.20851, 0.118309, 0.123539, 0.123072, 0.085683, 0.099572, 0.110998, 0.11053, 0.107748, 0.116415, 0.393568, 0.362364, 0.130758, 0.122629, 0.131595]"
O=C(OC(c1cc(O)ccc1)C1C2C[NH+](C)CC1C[NH+](C)C2)CC,"[-0.568948, 0.646747, -0.315412, 0.125254, 0.060608, -0.270479, 0.345609, -0.569375, -0.259495, -0.056427, -0.196094, -0.114119, -0.035792, -0.08761, 0.038067, -0.246045, -0.079554, -0.031099, -0.097605, 0.043588, -0.240896, -0.086771, -0.237957, -0.309896, 0.071996, 0.136509, 0.463219, 0.142786, 0.108837, 0.123957, 0.112758, 0.10095, 0.139335, 0.139396, 0.337185, 0.143546, 0.156109, 0.140307, 0.130354, 0.132332, 0.105171, 0.116718, 0.142108, 0.309292, 0.141258, 0.160471, 0.145748, 0.145163, 0.111416, 0.131663, 0.13325, 0.111907, 0.104002, 0.105959]"
CCNc1ccnc(N2Cc3cnn(CCO)c3C2)n1,"[-0.35554, 0.086518, -0.380155, 0.447894, -0.363612, 0.176014, -0.588405, 0.513419, -0.180118, -0.01705, -0.071397, -0.044359, -0.449878, 0.16135, -0.105923, 0.113567, -0.624206, 0.064046, -0.06042, -0.625146, 0.115082, 0.115082, 0.115082, 0.060129, 0.060129, 0.328744, 0.138284, 0.09709, 0.080879, 0.080879, 0.140912, 0.109568, 0.109568, 0.061895, 0.061895, 0.440161, 0.094012, 0.094012]"
N#Cc1c(Cl)ncc2c(=O)c3ccccc3[nH]c12,"[-0.455075, 0.320122, -0.157861, 0.308961, -0.073144, -0.425217, 0.183456, -0.183764, 0.43852, -0.601774, -0.133201, -0.072248, -0.110405, -0.042526, -0.198445, 0.233923, -0.300524, 0.269946, 0.122304, 0.116268, 0.120808, 0.123211, 0.156856, 0.359812]"
CC1=Cc2ccccc2C2[N+]1=C(C(C)C)OC(=O)C2(C)C,"[-0.429507, 0.226729, -0.223975, 0.064163, -0.132351, -0.088873, -0.085171, -0.127296, 0.02421, 0.021452, -0.12148, 0.445883, 0.019217, -0.364534, -0.364534, -0.292906, 0.600887, -0.417902, 0.058906, -0.383342, -0.383342, 0.150753, 0.150753, 0.150753, 0.16389, 0.124866, 0.112457, 0.116042, 0.124406, 0.144969, 0.134375, 0.125671, 0.125671, 0.125671, 0.125671, 0.125671, 0.125671, 0.137746, 0.137746, 0.137746, 0.137746, 0.137746, 0.137746]"
S=C(NN=C1Cc2c(cccc2)C1)Nc1ccc(OC)cc1,"[-0.798325, 0.46146, -0.209203, -0.311906, 0.277819, -0.250744, 0.063684, 0.063684, -0.154982, -0.109882, -0.109882, -0.154982, -0.250744, -0.360547, 0.19567, -0.153491, -0.22206, 0.263339, -0.248771, -0.126344, -0.22206, -0.153491, 0.334617, 0.125851, 0.125851, 0.115381, 0.106164, 0.106164, 0.115381, 0.125851, 0.125851, 0.37335, 0.134371, 0.13548, 0.105866, 0.105866, 0.105866, 0.13548, 0.134371]"
COc1ncnc(OC)c1C[NH2+]C(C)c1ccco1,"[-0.132972, -0.198978, 0.432277, -0.522903, 0.313941, -0.522267, 0.423949, -0.196067, -0.132298, -0.247357, -0.005628, -0.230902, 0.122493, -0.393462, 0.135337, -0.229882, -0.202868, 0.023633, -0.15743, 0.120223, 0.10839, 0.108717, 0.103217, 0.1225, 0.111868, 0.111439, 0.124286, 0.141465, 0.316284, 0.368422, 0.133535, 0.143278, 0.127478, 0.135048, 0.164892, 0.149272, 0.131072]"
O=C([O-])c1cnc(Br)n1-c1ncco1,"[-0.800984, 0.690789, -0.79171, -0.011416, -0.022701, -0.480278, 0.292858, -0.028509, -0.114531, 0.481887, -0.465975, -0.040077, 0.001296, -0.186993, 0.154971, 0.156695, 0.164678]"
S(=O)(=O)(c1ccccc1)c1[n+]([O-])onc1-c1ccccc1,"[1.095604, -0.583779, -0.618786, -0.126249, -0.068145, -0.083464, -0.044426, -0.079806, -0.081703, -0.205776, 0.455063, -0.358914, -0.016319, -0.22502, 0.168743, 0.018288, -0.108348, -0.090538, -0.077863, -0.080467, -0.121527, 0.132057, 0.128902, 0.117838, 0.12709, 0.13523, 0.119906, 0.118151, 0.114004, 0.115769, 0.124484]"
Cn1cccc1C(=O)COC(=O)C1(O)CCCCC1,"[-0.231829, 0.106933, -0.050871, -0.214363, -0.187094, -0.061267, 0.414057, -0.545166, -0.060881, -0.246638, 0.550104, -0.594063, 0.228381, -0.628012, -0.21055, -0.111348, -0.126567, -0.111348, -0.21055, 0.120273, 0.120273, 0.120273, 0.139463, 0.142043, 0.144837, 0.125615, 0.125615, 0.441708, 0.095872, 0.095872, 0.07196, 0.07196, 0.06982, 0.06982, 0.07196, 0.07196, 0.095872, 0.095872]"
[NH+]1(CC[NH+]2CCCCC2)C(C23CC4CC(C2)CC(C3)C4)CCCC1,"[0.013795, -0.088382, -0.089708, 0.005659, -0.05301, -0.145794, -0.125783, -0.148737, -0.040902, 0.041638, 0.100546, -0.229917, 0.053387, -0.191857, 0.048851, -0.212528, -0.194995, 0.049684, -0.22145, -0.195021, -0.179056, -0.122383, -0.154478, -0.053782, 0.283125, 0.131881, 0.13666, 0.149083, 0.130627, 0.330993, 0.131242, 0.118399, 0.081201, 0.094656, 0.07903, 0.08262, 0.08414, 0.093657, 0.114816, 0.114268, 0.095292, 0.092886, 0.089314, 0.04989, 0.072443, 0.073685, 0.048469, 0.082986, 0.079635, 0.074122, 0.073422, 0.04974, 0.08482, 0.082579, 0.073826, 0.073699, 0.093762, 0.101093, 0.082562, 0.073027, 0.101397, 0.096636, 0.105258, 0.127279]"
CCC[NH+]1CCN(C(=O)C(CC)N2C(=O)CCn3nc(C)cc32)CC1,"[-0.317688, -0.107657, -0.057285, 0.027969, -0.075112, -0.054006, -0.147028, 0.466052, -0.620737, 0.022561, -0.128705, -0.319095, -0.216555, 0.57739, -0.609989, -0.294627, -0.018536, 0.092029, -0.5066, 0.287157, -0.387378, -0.393316, 0.215058, -0.054006, -0.075112, 0.105128, 0.105128, 0.105128, 0.085852, 0.085852, 0.110817, 0.110817, 0.331269, 0.136721, 0.136721, 0.107726, 0.107726, 0.094976, 0.092092, 0.092092, 0.107123, 0.107123, 0.107123, 0.149708, 0.149708, 0.102226, 0.102226, 0.13186, 0.13186, 0.13186, 0.177464, 0.107726, 0.107726, 0.136721, 0.136721]"
CC(c1ccc(Br)s1)C(C[NH3+])[NH+](C)C,"[-0.373102, -0.003964, 0.010017, -0.166003, -0.161574, -0.000163, -0.062788, 0.035773, 0.028257, -0.03174, -0.434258, 0.090208, -0.271653, -0.271653, 0.122216, 0.122216, 0.122216, 0.113081, 0.149459, 0.15061, 0.108036, 0.139091, 0.139091, 0.399503, 0.399503, 0.399503, 0.309375, 0.156457, 0.156457, 0.156457, 0.156457, 0.156457, 0.156457]"
S1C(C)(C)[C@H](C(=O)N)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]12,"[-0.180303, 0.229272, -0.40522, -0.40041, -0.071533, 0.617849, -0.699434, -0.680907, -0.228421, 0.490771, -0.52192, 0.011974, -0.412396, 0.591233, -0.641207, -0.082251, -0.264347, 0.26343, -0.222359, -0.074409, -0.144735, -0.070524, -0.246872, 0.045083, 0.122954, 0.131605, 0.129479, 0.135648, 0.130273, 0.118238, 0.139782, 0.387898, 0.400442, 0.132739, 0.309008, 0.132358, 0.132492, 0.129426, 0.108541, 0.106245, 0.110351, 0.133287, 0.106871]"
COC(=O)c1coc(I)n1,"[-0.130768, -0.24401, 0.598404, -0.594293, -0.011871, 0.066353, -0.131332, 0.303742, 0.051864, -0.443023, 0.116417, 0.116417, 0.116417, 0.185682]"
O=C1CC(C(=O)Nc2cccc(C(=O)[O-])c2)n2cnnc2N1,"[-0.635744, 0.646588, -0.334829, 0.020475, 0.53877, -0.595265, -0.39945, 0.2412, -0.185646, -0.078125, -0.118871, -0.048454, 0.692058, -0.823601, -0.823367, -0.197471, -0.089381, 0.107358, -0.363741, -0.456141, 0.437383, -0.435932, 0.169269, 0.169269, 0.14679, 0.362137, 0.119451, 0.113726, 0.106151, 0.135108, 0.172208, 0.408074]"
O=C(N1c2c(cccc2)C[C@H]1c1nc(CC)cn1C)C[NH3+],"[-0.605726, 0.51626, -0.185499, 0.124332, 0.031513, -0.135321, -0.116413, -0.083751, -0.19914, -0.207173, 0.069978, 0.208366, -0.608136, 0.178878, -0.124388, -0.315293, -0.207993, 0.059417, -0.226843, -0.104233, -0.417287, 0.124694, 0.109658, 0.112861, 0.137779, 0.120609, 0.121578, 0.098673, 0.087849, 0.083566, 0.100742, 0.098853, 0.101485, 0.15597, 0.138704, 0.116468, 0.111614, 0.162513, 0.160263, 0.404212, 0.39324, 0.407122]"
C[NH+](C)C1CCC(NC(=O)c2cccnc2Br)C1,"[-0.248344, 0.044509, -0.248344, 0.12617, -0.175916, -0.171023, 0.203984, -0.419355, 0.561326, -0.67667, -0.119627, -0.034055, -0.13898, 0.128505, -0.401271, 0.244994, -0.116898, -0.252602, 0.14329, 0.14329, 0.14329, 0.333239, 0.14329, 0.14329, 0.14329, 0.090849, 0.095327, 0.095327, 0.088121, 0.088121, 0.062654, 0.348251, 0.150437, 0.139653, 0.107291, 0.117292, 0.117292]"
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1,"[-0.525659, 0.496177, -0.340777, 0.025611, -0.531474, 0.710719, -0.220979, -0.230098, -0.252013, 0.694405, -0.231092, -0.221313, -0.236086, -0.145781, -0.088293, -0.118532, -0.148839, 0.115682, 0.172901, 0.167466, 0.451312, 0.138145, 0.142294, 0.176226]"
n1c2n(Cc3ccccc3)c(NN)nc2c(N)nc1,"[-0.522739, 0.276107, -0.133303, -0.037854, 0.072768, -0.146531, -0.097157, -0.102512, -0.093076, -0.141291, 0.42779, -0.287614, -0.569057, -0.56367, -0.031637, 0.443829, -0.659528, -0.589301, 0.274564, 0.079025, 0.100732, 0.101932, 0.109071, 0.105028, 0.107778, 0.097807, 0.309475, 0.305873, 0.315816, 0.380379, 0.383046, 0.084248]"
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]"
[O-][N+](=O)c1cnc(NCC[NH2+]CC(=O)N2[C@H](C#N)CCC2)cc1,"[-0.490995, 0.61026, -0.478338, -0.045455, 0.112656, -0.436567, 0.416326, -0.322399, -0.008355, -0.03419, -0.171655, -0.150573, 0.523082, -0.630027, -0.17775, 0.095155, 0.31061, -0.502719, -0.165492, -0.130802, -0.020526, -0.240992, -0.053394, 0.112714, 0.35862, 0.082447, 0.114544, 0.107946, 0.125304, 0.364677, 0.361155, 0.168145, 0.164817, 0.132287, 0.113228, 0.109397, 0.100047, 0.087884, 0.088328, 0.090716, 0.167653, 0.142228]"
CC(C)(C)OC(=O)N1CCC(CO)c2sccc2C1,"[-0.432608, 0.453916, -0.432608, -0.432608, -0.346059, 0.692172, -0.672357, -0.252335, -0.010815, -0.172914, -0.021055, 0.104535, -0.627619, -0.042535, 0.026087, -0.197874, -0.170999, 0.010017, -0.034484, 0.125497, 0.125497, 0.125497, 0.125497, 0.125497, 0.125497, 0.125497, 0.125497, 0.125497, 0.074163, 0.074163, 0.096468, 0.096468, 0.079256, 0.054104, 0.054104, 0.434656, 0.160655, 0.130848, 0.087893, 0.087893]"
Cc1nn(C)c(C)c1CC(C)C(=O)NCC(C)(C)C1CCCCO1,"[-0.377084, 0.201833, -0.542157, 0.170968, -0.247326, 0.127512, -0.382221, -0.137611, -0.145808, -0.05827, -0.339654, 0.558787, -0.686885, -0.391221, -0.027241, 0.144828, -0.38176, -0.38176, 0.148881, -0.203693, -0.115367, -0.172196, 0.065107, -0.328651, 0.128234, 0.128234, 0.128234, 0.125815, 0.125815, 0.125815, 0.133836, 0.133836, 0.133836, 0.085814, 0.085814, 0.086543, 0.111039, 0.111039, 0.111039, 0.324789, 0.074593, 0.074593, 0.108599, 0.108599, 0.108599, 0.108599, 0.108599, 0.108599, 0.033257, 0.087364, 0.087364, 0.071547, 0.071547, 0.080772, 0.080772, 0.053925, 0.053925]"
COC(=O)c1cc(=O)nc(Nc2ccccc2OC)s1,"[-0.128783, -0.224945, 0.598995, -0.555715, -0.034636, -0.210089, 0.625602, -0.680634, -0.59716, 0.40424, -0.334024, 0.086282, -0.151079, -0.128064, -0.055484, -0.231589, 0.190741, -0.208576, -0.13025, 0.020685, 0.121564, 0.121564, 0.121564, 0.167026, 0.385874, 0.136148, 0.113456, 0.115834, 0.136788, 0.108222, 0.108222, 0.108222]"
COc1ccc2c(c1)nc(C(C)(C)[NH3+])n2C(C)(C)C,"[-0.121826, -0.256112, 0.256668, -0.236802, -0.141896, 0.064797, 0.172162, -0.305669, -0.531969, 0.239599, 0.336846, -0.439167, -0.439167, -0.493403, -0.136316, 0.371577, -0.420822, -0.420822, -0.420822, 0.103431, 0.103431, 0.103431, 0.125765, 0.131292, 0.145871, 0.143887, 0.143887, 0.143887, 0.143887, 0.143887, 0.143887, 0.398099, 0.398099, 0.398099, 0.128034, 0.128034, 0.128034, 0.128034, 0.128034, 0.128034, 0.128034, 0.128034, 0.128034]"
[O-]C(=O)[C@]1(C)[C@@H]2C=Cc3c(cc(OC)c(O)c3C)[C@@]2(C)CCC1,"[-0.825279, 0.683001, -0.813325, 0.036907, -0.36791, -0.033345, -0.135329, -0.176139, -0.011485, 0.017068, -0.29484, 0.148831, -0.239259, -0.127884, 0.134649, -0.545444, -0.006722, -0.358114, 0.138323, -0.381966, -0.172553, -0.119348, -0.169858, 0.110763, 0.110904, 0.110012, 0.070194, 0.100416, 0.102218, 0.121236, 0.106226, 0.105031, 0.111973, 0.432103, 0.124802, 0.124275, 0.131688, 0.100237, 0.113078, 0.112387, 0.079903, 0.069636, 0.072414, 0.063406, 0.075016, 0.072105]"
[NH3+]C1CNC(=O)CC1c1ccccc1Br,"[-0.461037, 0.130812, -0.030453, -0.388706, 0.609006, -0.748459, -0.295551, -0.05237, 0.021336, -0.130341, -0.091782, -0.076898, -0.142522, 0.056938, -0.102561, 0.39535, 0.39535, 0.39535, 0.08521, 0.097291, 0.097291, 0.375332, 0.13089, 0.13089, 0.107343, 0.129274, 0.113006, 0.121158, 0.128854]"
CCn1ccnc1CS(=O)(=O)c1ncc(-c2ccccc2)n1C,"[-0.356801, 0.013666, -0.004519, -0.11189, -0.035954, -0.544636, 0.296299, -0.398264, 1.109798, -0.629084, -0.629084, 0.029586, -0.408841, -0.061903, 0.078436, 0.031957, -0.131721, -0.090251, -0.094473, -0.090251, -0.131721, 0.071986, -0.239589, 0.119267, 0.119267, 0.119267, 0.094383, 0.094383, 0.154361, 0.128986, 0.190828, 0.190828, 0.145127, 0.116759, 0.112229, 0.111067, 0.112229, 0.116759, 0.133839, 0.133839, 0.133839]"
C#CCOC(=O)C(CC)N1C(=O)COc2cccc(N)c21,"[-0.364103, -0.013147, 0.086107, -0.239941, 0.592597, -0.593598, -0.013785, -0.124549, -0.327029, -0.164076, 0.50952, -0.606846, -0.078857, -0.248546, 0.190788, -0.26013, -0.067072, -0.256746, 0.251453, -0.662645, -0.062064, 0.2827, 0.117319, 0.117319, 0.123705, 0.090099, 0.090099, 0.102922, 0.102922, 0.102922, 0.128042, 0.128042, 0.133183, 0.111553, 0.131143, 0.34535, 0.34535]"
P(=O)(OC(C)C)(OC(C)C)c1cc(N)ccc1,"[1.167616, -0.721083, -0.428931, 0.32336, -0.39869, -0.392322, -0.450896, 0.324707, -0.392658, -0.398435, -0.187586, -0.173767, 0.297927, -0.633664, -0.20039, -0.061776, -0.122624, 0.026778, 0.104823, 0.126581, 0.11095, 0.100297, 0.127802, 0.118072, 0.040275, 0.105022, 0.123321, 0.127543, 0.122099, 0.105814, 0.108844, 0.122557, 0.291846, 0.298337, 0.105297, 0.092319, 0.090634]"
CCCn1cc(NCC2CC3C=CC2C3)ccc1=O,"[-0.321387, -0.098367, -0.034832, -0.031725, -0.116333, 0.156422, -0.449429, -0.010971, -0.009289, -0.19231, 0.032185, -0.166111, -0.171289, -0.003824, -0.196475, -0.105134, -0.259404, 0.480695, -0.753641, 0.103943, 0.103943, 0.103943, 0.076869, 0.076869, 0.08961, 0.08961, 0.154054, 0.301582, 0.059215, 0.059215, 0.058591, 0.078158, 0.078158, 0.067161, 0.112049, 0.115822, 0.073144, 0.08235, 0.08235, 0.138161, 0.146419]"
OCc1c(Cl)c(I)nc2[nH]ccc12,"[-0.620662, 0.108863, 0.034303, 0.008115, -0.093871, 0.150066, -0.106484, -0.441147, 0.331181, -0.297489, 0.037581, -0.279229, -0.061019, 0.441197, 0.066901, 0.066901, 0.380189, 0.132237, 0.142368]"
[NH3+]C(C(=O)[O-])(c1ccc(Br)cc1)C(F)(F)F,"[-0.434256, -0.069116, 0.640534, -0.736179, -0.708314, 0.027234, -0.102764, -0.129116, 0.118051, -0.135362, -0.129116, -0.102764, 0.725967, -0.233662, -0.233662, -0.233662, 0.399246, 0.399246, 0.399246, 0.129922, 0.139304, 0.139304, 0.129922]"
O=C([O-])C1([NH+]2CCCCCC2)CCCCCCC1,"[-0.771213, 0.648873, -0.770165, 0.067295, -0.052796, -0.035722, -0.141316, -0.130622, -0.125225, -0.151982, -0.025482, -0.198018, -0.126397, -0.139096, -0.128089, -0.120394, -0.145566, -0.180607, 0.306222, 0.107584, 0.107584, 0.093878, 0.093878, 0.072108, 0.072108, 0.072108, 0.072108, 0.093878, 0.093878, 0.107584, 0.107584, 0.099956, 0.099956, 0.075399, 0.075399, 0.071915, 0.071915, 0.06847, 0.06847, 0.071915, 0.071915, 0.075399, 0.075399, 0.099956, 0.099956]"
Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)c1ccccc1,"[-0.619563, 0.544064, -0.473505, 0.747792, -0.698292, -0.491503, 0.609434, -0.635689, -0.525876, 1.137525, -0.662538, -0.662538, -0.116455, -0.077733, -0.088259, -0.064689, -0.088259, -0.077733, 0.397761, 0.397761, 0.422036, 0.407223, 0.124854, 0.124567, 0.120191, 0.124567, 0.124854]"
Fc1c(F)cc(F)c(F)c1N1N=C(C([O-])=O)CCC1=O,"[-0.111134, 0.108338, 0.203353, -0.125656, -0.315734, 0.202568, -0.12456, 0.10509, -0.10518, -0.027909, 0.009476, -0.271754, 0.119004, 0.660218, -0.807244, -0.787222, -0.162284, -0.250843, 0.541156, -0.605152, 0.21682, 0.119604, 0.11971, 0.142278, 0.147059]"
Cc1nc(C(F)(F)F)nc(N2Cc3cnn(CCO)c3C2)c1C,"[-0.413547, 0.345808, -0.442508, 0.222095, 0.711045, -0.240004, -0.240004, -0.240004, -0.465748, 0.320401, -0.269331, -0.026132, -0.071028, -0.041894, -0.447032, 0.159006, -0.107545, 0.108592, -0.623088, 0.055934, -0.06812, -0.020946, -0.359994, 0.146164, 0.146164, 0.146164, 0.091009, 0.091009, 0.141129, 0.111491, 0.111491, 0.064032, 0.064032, 0.442442, 0.103657, 0.103657, 0.130535, 0.130535, 0.130535]"
CCN(CC)C(=NO)NC(=O)NS(=O)(=O)c1ccc(C)cc1,"[-0.355665, 0.026754, -0.20788, 0.043846, -0.359192, 0.443193, -0.389739, -0.4532, -0.514307, 0.739524, -0.631611, -0.617459, 1.249947, -0.641952, -0.637362, -0.152798, -0.030987, -0.162989, 0.205731, -0.385878, -0.159375, -0.063097, 0.107286, 0.109094, 0.113615, 0.074237, 0.070947, 0.053855, 0.07977, 0.118656, 0.094349, 0.110424, 0.437788, 0.381462, 0.406762, 0.12333, 0.127647, 0.131159, 0.127988, 0.127367, 0.129662, 0.129098]"
O=CC1=CC2Oc3c(OC)ccc4c3C23C(O)(C([NH+](C)CC3)C4)C1,"[-0.505393, 0.365042, 0.028357, -0.153344, 0.180147, -0.298359, 0.115739, 0.153689, -0.232184, -0.129586, -0.219345, -0.152312, 0.064985, -0.11893, -0.014937, 0.278928, -0.589865, 0.035564, 0.012454, -0.244424, -0.037678, -0.184062, -0.226331, -0.270819, 0.077987, 0.132296, 0.09601, 0.104535, 0.115172, 0.10492, 0.130583, 0.119773, 0.435316, 0.124198, 0.325636, 0.142459, 0.148446, 0.149092, 0.107643, 0.11164, 0.117409, 0.102251, 0.128486, 0.122357, 0.124603, 0.121852]"
s1cc([C@@H]2[NH2+]C(C#N)(C#N)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1,"[0.166041, -0.250197, 0.002809, 0.141573, -0.282742, 0.237017, 0.243957, -0.324898, 0.213622, -0.301671, -0.201972, 0.525448, -0.495953, -0.239768, 0.175645, -0.165802, -0.080419, -0.09399, -0.075204, -0.167333, 0.539955, -0.502475, -0.173046, -0.157417, -0.181082, 0.127973, 0.160434, 0.390857, 0.406701, 0.219389, 0.137688, 0.118542, 0.115141, 0.114776, 0.130777, 0.195491, 0.154456, 0.175677]"
Nc1nc2nc(-c3ccc(Cl)cc3)oc2c(=O)[nH]1,"[-0.682182, 0.635743, -0.637805, 0.351478, -0.534799, 0.406065, -0.039381, -0.067459, -0.158029, 0.175618, -0.131931, -0.158029, -0.067459, -0.159914, -0.096864, 0.539857, -0.679881, -0.444863, 0.4025, 0.4025, 0.128552, 0.146513, 0.146513, 0.128552, 0.394705]"
COc1cccc(OC)c1Cn1cnc2nccnc2c1=O,"[-0.129585, -0.206706, 0.237622, -0.276284, -0.026738, -0.276284, 0.237622, -0.206706, -0.129585, -0.18627, -0.032081, -0.096385, 0.26342, -0.510085, 0.348933, -0.386516, 0.117382, 0.068914, -0.303306, -0.006936, 0.486098, -0.595843, 0.106848, 0.106848, 0.106848, 0.127164, 0.111749, 0.127164, 0.106848, 0.106848, 0.106848, 0.109235, 0.109235, 0.124264, 0.128602, 0.13082]"
S(c1ncccc1C(F)(F)F)CC(=NO)N,"[-0.080167, 0.214871, -0.357962, 0.118737, -0.153154, -0.01879, -0.225073, 0.779502, -0.259381, -0.255322, -0.246121, -0.239909, 0.414961, -0.414404, -0.437256, -0.697534, 0.10909, 0.136547, 0.145735, 0.128227, 0.137905, 0.4479, 0.36332, 0.388277]"
Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O,"[-0.203153, -0.1752, 0.500985, -0.625399, -0.08642, -0.464886, 0.279031, 0.00622, -0.311353, 0.283297, -0.137193, -0.202987, 0.598959, -0.640348, 0.125734, 0.125734, 0.125734, 0.393034, 0.136071, 0.136071, 0.136071]"
Clc1cc2c(nc(NCC3(CS(=O)(=O)C)CC3)cc2C#N)cc1,"[-0.144087, 0.145443, -0.199311, -0.012815, 0.219708, -0.504734, 0.409176, -0.374028, -0.040643, 0.149983, -0.382195, 1.264101, -0.706282, -0.727111, -0.55845, -0.252367, -0.265256, -0.21903, 0.050284, 0.324786, -0.480972, -0.156571, -0.134763, 0.135489, 0.346975, 0.074974, 0.074974, 0.181629, 0.181629, 0.21399, 0.21399, 0.21399, 0.12683, 0.12683, 0.12683, 0.12683, 0.180866, 0.132922, 0.136388]"
Cc1cc(-c2nn3c(-c4ccsc4)nnc3s2)on1,"[-0.393857, 0.305878, -0.282008, 0.173416, 0.102259, -0.190386, 0.069958, 0.241814, 0.004992, -0.13472, -0.185216, 0.142187, -0.222201, -0.335012, -0.357989, 0.189201, 0.116534, -0.054085, -0.316535, 0.147565, 0.147565, 0.147565, 0.209292, 0.133601, 0.173999, 0.166183]"
[NH3+][C@H]1CCCC[C@@H]1NS(=O)(=O)C=Cc1ccccc1,"[-0.472931, 0.141795, -0.190488, -0.133045, -0.125779, -0.192389, 0.11888, -0.585327, 1.267549, -0.665011, -0.665011, -0.350001, 0.020445, 0.088798, -0.140346, -0.092705, -0.095974, -0.092705, -0.140346, 0.396295, 0.396295, 0.396295, 0.081896, 0.100328, 0.100328, 0.078469, 0.078469, 0.078308, 0.078308, 0.09065, 0.09065, 0.089213, 0.338155, 0.197034, 0.140035, 0.118463, 0.112798, 0.11134, 0.112798, 0.118463]"
[NH3+]Cc1ccc(Br)cc1I,"[-0.428883, 0.005713, 0.027928, -0.036557, -0.156329, 0.130537, -0.117962, -0.156329, -0.036557, -0.064369, 0.392071, 0.392071, 0.392071, 0.113744, 0.113744, 0.140239, 0.144436, 0.144436]"
Cc1ccc(O)c(C[NH+]2CCC(C(C)[NH3+])CC2)n1,"[-0.40666, 0.300829, -0.167239, -0.174428, 0.235551, -0.499465, 0.102644, -0.109796, -0.008047, -0.035873, -0.201445, -0.043527, 0.210107, -0.406544, -0.485549, -0.176856, -0.035308, -0.462509, 0.127779, 0.127779, 0.127779, 0.136526, 0.159085, 0.469332, 0.135894, 0.135894, 0.284904, 0.119663, 0.119663, 0.108308, 0.108308, 0.083121, 0.07804, 0.128731, 0.128731, 0.128731, 0.399969, 0.399969, 0.399969, 0.108308, 0.108308, 0.119663, 0.119663]"
NC(=O)c1ccc(-c2nnn(CC3OCCc4ccccc43)n2)cc1,"[-0.681996, 0.632696, -0.730433, -0.039831, -0.108561, -0.102904, 0.023565, 0.269977, -0.323658, -0.143891, 0.292376, -0.148996, 0.161858, -0.345456, 0.07387, -0.212122, 0.077582, -0.156324, -0.098739, -0.105673, -0.136655, -0.026707, -0.362154, -0.102904, -0.108561, 0.395554, 0.395554, 0.129071, 0.118471, 0.139168, 0.139168, 0.051963, 0.067512, 0.067512, 0.10224, 0.10224, 0.114241, 0.108301, 0.109979, 0.115123, 0.118471, 0.129071]"
Clc1ccccc1C1([NH+]2CC[NH2+]CC2)CCOCC1,"[-0.091502, 0.114493, -0.156151, -0.058662, -0.08945, -0.115161, -0.073124, 0.216427, -0.064377, -0.085435, -0.039098, -0.190228, -0.039098, -0.085435, -0.282531, 0.08395, -0.350429, 0.08395, -0.282531, 0.135753, 0.120344, 0.11746, 0.13913, 0.312012, 0.144809, 0.144809, 0.139927, 0.139927, 0.37891, 0.37891, 0.139927, 0.139927, 0.144809, 0.144809, 0.127238, 0.127238, 0.068495, 0.068495, 0.068495, 0.068495, 0.127238, 0.127238]"
Nc1c(O)ccc(S(=O)(=O)c2ccc(O)cc2)c1N,"[-0.702406, 0.032539, 0.263591, -0.536607, -0.279259, -0.062208, -0.292527, 1.100285, -0.674531, -0.674531, -0.161157, -0.05438, -0.232325, 0.364516, -0.554265, -0.232325, -0.05438, 0.256893, -0.637561, 0.331128, 0.331128, 0.477709, 0.148484, 0.114175, 0.128636, 0.151495, 0.483153, 0.151495, 0.128636, 0.342301, 0.342301]"
Cc1sc(=O)n(Cc2ccc(C[NH3+])cc2)c1-c1cccs1,"[-0.35208, 0.020145, -0.052017, 0.443469, -0.615853, -0.110844, -0.057931, 0.075368, -0.134096, -0.139452, 0.047823, 0.003395, -0.451639, -0.139452, -0.134096, 0.051222, -0.023644, -0.150396, -0.117794, -0.184367, 0.084439, 0.132223, 0.132223, 0.132223, 0.109325, 0.109325, 0.113522, 0.11852, 0.108342, 0.108342, 0.400537, 0.400537, 0.400537, 0.11852, 0.113522, 0.140431, 0.131004, 0.168666]"
O=C1C2=C(Oc3c(ccc(N(C)C)c3)[N]2)[CH]C(N(C)C)=C1,"[-0.73929, 0.399098, 0.053261, 0.239013, -0.169841, 0.236573, 0.090117, -0.110975, -0.212033, 0.226662, 0.007742, -0.22516, -0.232178, -0.342005, -0.340056, -0.358686, 0.264579, 0.017621, -0.232388, -0.226419, -0.455312, 0.132136, 0.128592, 0.117928, 0.117928, 0.117928, 0.117928, 0.117928, 0.117928, 0.153039, 0.152038, 0.117928, 0.117928, 0.117928, 0.117928, 0.117928, 0.117928, 0.128729]"
C[NH2+]Cc1cc(-c2ccccc2OC(C)C)oc1COC,"[-0.202023, -0.136677, -0.014747, -0.072289, -0.299887, 0.205651, -0.105087, -0.11075, -0.145608, -0.068761, -0.24016, 0.259276, -0.298382, 0.310966, -0.41252, -0.41322, -0.198605, 0.144615, -0.003284, -0.264969, -0.137171, 0.12275, 0.138634, 0.13315, 0.348519, 0.366837, 0.101684, 0.118254, 0.174362, 0.113442, 0.108847, 0.109823, 0.130633, 0.042563, 0.12723, 0.11956, 0.123971, 0.126427, 0.119633, 0.123006, 0.089984, 0.078844, 0.089115, 0.106952, 0.08941]"
C#CCN(Cc1ccc(OC)cc1)c1nc(CC[NH3+])nc2ccccc12,"[-0.394198, -0.007679, -0.001098, -0.104216, -0.079213, 0.04157, -0.114323, -0.228847, 0.258348, -0.254737, -0.126478, -0.228847, -0.114323, 0.345813, -0.527005, 0.448023, -0.25869, 0.075267, -0.456538, -0.562255, 0.248876, -0.183384, -0.061565, -0.108427, -0.099886, -0.099979, 0.280623, 0.119258, 0.119258, 0.103661, 0.103661, 0.109338, 0.131014, 0.105287, 0.105287, 0.105287, 0.131014, 0.109338, 0.120317, 0.120317, 0.085763, 0.085763, 0.401905, 0.401905, 0.401905, 0.122975, 0.115734, 0.114887, 0.0993]"
Cc1snc(SCc2ccc(F)cc2)c1C#N,"[-0.377084, 0.131999, 0.208962, -0.43171, 0.195851, -0.052905, -0.178188, 0.080223, -0.109489, -0.231386, 0.300526, -0.170623, -0.231386, -0.109489, -0.131462, 0.340269, -0.495849, 0.155348, 0.155348, 0.155348, 0.124686, 0.124686, 0.122015, 0.151146, 0.151146, 0.122015]"
CCOc1ccccc1C(C#CCNC(N)=O)[NH+]1CCOCC1,"[-0.374103, 0.120802, -0.261424, 0.230373, -0.232011, -0.054862, -0.134184, -0.104819, -0.092171, 0.123556, -0.165727, -0.070576, 0.077236, -0.487886, 0.754908, -0.784812, -0.767166, -0.029963, -0.07791, 0.049604, -0.324077, 0.049604, -0.07791, 0.119518, 0.119518, 0.119518, 0.070925, 0.070925, 0.133679, 0.114007, 0.111813, 0.118248, 0.142112, 0.107051, 0.107051, 0.372306, 0.390746, 0.390746, 0.330394, 0.120828, 0.120828, 0.082913, 0.082913, 0.082913, 0.082913, 0.120828, 0.120828]"
CC(C)(CO)C[NH+]1Cc2c(ccc3ccccc23)C1C[NH3+],"[-0.404849, 0.175622, -0.404849, 0.072433, -0.603685, -0.114375, -0.019605, -0.071818, -0.012427, -0.003296, -0.131805, -0.135553, 0.062441, -0.138446, -0.094449, -0.088941, -0.145143, 0.02917, 0.050655, -0.011478, -0.433807, 0.12093, 0.12093, 0.12093, 0.12093, 0.12093, 0.12093, 0.064766, 0.064766, 0.415216, 0.124133, 0.124133, 0.33544, 0.131461, 0.131461, 0.134603, 0.120166, 0.115034, 0.111567, 0.112357, 0.122422, 0.118713, 0.140835, 0.140835, 0.396906, 0.396906, 0.396906]"
Nc1nc(N)nc(C=Cc2cnc3ccccn23)n1,"[-0.681685, 0.662675, -0.716024, 0.662675, -0.681685, -0.675218, 0.490317, -0.225769, -0.079797, 0.053086, 0.004461, -0.561578, 0.30289, -0.197723, -0.0574, -0.161761, 0.002525, 0.015919, -0.675218, 0.388214, 0.388214, 0.388214, 0.388214, 0.125725, 0.121653, 0.144117, 0.15236, 0.126537, 0.140267, 0.155798]"
CS(=O)(=O)N(C(=O)c1cnns1)c1cccc(O)c1,"[-0.560265, 1.296148, -0.635277, -0.635277, -0.477444, 0.584081, -0.469193, -0.154343, 0.039562, -0.14062, -0.196818, 0.27305, 0.200643, -0.214882, -0.042684, -0.242397, 0.357917, -0.55625, -0.292443, 0.226333, 0.226333, 0.226333, 0.176604, 0.126286, 0.117827, 0.151471, 0.463305, 0.151997]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@]4(C(=C)C(=O)O[C@](C)(C4)CC3)CC2)CCC1,"[-0.828296, 0.687577, -0.824522, 0.030831, -0.366863, -0.045721, 0.13669, -0.386468, -0.068901, 0.105976, -0.050206, -0.239437, 0.610599, -0.665413, -0.342907, 0.356798, -0.422808, -0.29139, -0.222436, -0.156646, -0.177667, -0.151386, -0.182702, -0.115418, -0.167201, 0.107106, 0.104865, 0.107187, 0.058947, 0.114239, 0.109111, 0.097095, 0.061037, 0.1597, 0.142803, 0.132286, 0.127476, 0.124963, 0.119819, 0.107423, 0.098826, 0.103501, 0.076141, 0.09243, 0.078551, 0.08469, 0.081778, 0.067229, 0.075899, 0.07135, 0.069166, 0.061569, 0.071055, 0.071674]"
O=C(N1C[C@H](C)O[C@H](C)C1)/C(=C\c1ccccc1)C,"[-0.68358, 0.490068, -0.126977, -0.111082, 0.228248, -0.397761, -0.38555, 0.228248, -0.397761, -0.111082, 0.020735, -0.183519, 0.099149, -0.141761, -0.090217, -0.109095, -0.090217, -0.141761, -0.352709, 0.098979, 0.098979, 0.04204, 0.123828, 0.123828, 0.123828, 0.04204, 0.123828, 0.123828, 0.123828, 0.098979, 0.098979, 0.124807, 0.107463, 0.106855, 0.105983, 0.106855, 0.107463, 0.124743, 0.124743, 0.124743]"
CC(C)(C)c1cnc(S(=O)(=O)CCCC#N)s1,"[-0.385784, 0.247434, -0.385784, -0.385784, -0.018054, -0.01822, -0.310997, -0.046929, 1.154138, -0.659084, -0.659084, -0.316464, -0.075229, -0.183839, 0.394377, -0.562135, 0.133555, 0.117923, 0.117923, 0.117923, 0.117923, 0.117923, 0.117923, 0.117923, 0.117923, 0.117923, 0.139798, 0.176346, 0.176346, 0.0981, 0.0981, 0.163942, 0.163942]"
CCc1cc2sc(C(C)=O)c(N)n2c1Br,"[-0.316199, -0.093453, 0.032567, -0.295383, 0.089848, 0.002776, -0.339587, 0.527595, -0.45627, -0.636216, 0.427586, -0.596548, -0.099851, 0.020862, -0.05707, 0.105849, 0.105849, 0.105849, 0.078528, 0.078528, 0.156868, 0.145751, 0.145751, 0.145751, 0.36031, 0.36031]"
CCC(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O,"[-0.319666, -0.132586, 0.125259, 0.045482, -0.136258, -0.097177, -0.105415, -0.097177, -0.136258, -0.361834, 0.514825, -0.544965, -0.056579, -0.068222, -0.055649, -0.065923, -0.059042, -0.124214, 1.167118, -0.574708, -0.574708, 0.104491, 0.104491, 0.104491, 0.086236, 0.086236, 0.087059, 0.108203, 0.10781, 0.107632, 0.10781, 0.108203, 0.13223, 0.127577, 0.134586, 0.150642]"
CCc1cccc(C)c1N1C2CCCC1CC([NH3+])C2,"[-0.321587, -0.122513, 0.056411, -0.145919, -0.064845, -0.155028, 0.113928, -0.375665, -0.007968, 0.034409, 0.025696, -0.270506, -0.247572, -0.232073, 0.231801, -0.198291, -0.009049, -0.977338, -0.321844, 0.104949, 0.114125, 0.115109, 0.058086, 0.101853, 0.126962, 0.11518, 0.124901, 0.128037, 0.138108, 0.123466, 0.121764, 0.17642, 0.167498, 0.132386, 0.128495, 0.119865, 0.135314, 0.111713, 0.142437, 0.141024, 0.116028, 0.33539, 0.295876, 0.333912, 0.124877, 0.154179]"
CN(Cc1c(Cl)nc2sccn12)c1nccnc1C#N,"[-0.221587, -0.145374, -0.07007, 0.011309, 0.16601, -0.072392, -0.561943, 0.229514, 0.081512, -0.220416, -0.02714, -0.003549, 0.280787, -0.357164, 0.105736, 0.040939, -0.311037, 0.068829, 0.296631, -0.4553, 0.122707, 0.113282, 0.107888, 0.107609, 0.099167, 0.199712, 0.169555, 0.1238, 0.120985]"
COCCNc1nc(-c2scnc2C(C)C)cs1,"[-0.131966, -0.308147, 0.046799, -0.007439, -0.358914, 0.34141, -0.557072, 0.220206, -0.112939, 0.048099, 0.010717, -0.406657, 0.162789, 0.079564, -0.352987, -0.353202, -0.301531, 0.025483, 0.093947, 0.093947, 0.093947, 0.070057, 0.070057, 0.074802, 0.074802, 0.354331, 0.157858, 0.061368, 0.106475, 0.106475, 0.106475, 0.106475, 0.106475, 0.106475, 0.171822]"
COc1ccc(OC)c(C2[NH2+]CCC23C(=O)Nc2ccccc23)c1,"[-0.13134, -0.252763, 0.243883, -0.206918, -0.195006, 0.194155, -0.21699, -0.124557, -0.051833, 0.090376, -0.212928, -0.002881, -0.17902, -0.030642, 0.5403, -0.617584, -0.411975, 0.198025, -0.201429, -0.083693, -0.126421, -0.102713, -0.054404, -0.24429, 0.104979, 0.104979, 0.104979, 0.132768, 0.131621, 0.10246, 0.10246, 0.10246, 0.107578, 0.364888, 0.364888, 0.116213, 0.116213, 0.113907, 0.113907, 0.398944, 0.133633, 0.108179, 0.106455, 0.104816, 0.144316]"
CCC(C)NC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,"[-0.320037, -0.137979, 0.220564, -0.391014, -0.421358, 0.554944, -0.690921, 0.009319, -0.145518, -0.051348, -0.163812, 0.519768, -0.593577, -0.216339, -0.057054, 0.033627, -0.2985, -0.133693, 0.665089, -0.672284, -0.416254, 0.261189, -0.222475, 0.100847, 0.100847, 0.100847, 0.077425, 0.077425, 0.051666, 0.11789, 0.11789, 0.11789, 0.348444, 0.133446, 0.119547, 0.10149, 0.10149, 0.074766, 0.074766, 0.096536, 0.096536, 0.096536, 0.393364, 0.168013]"
CSc1nc(N)c(-c2cc(C)ccc2N)c(=O)[nH]1,"[-0.339536, -0.050183, 0.37582, -0.53736, 0.465835, -0.634614, -0.322156, -0.011634, -0.204914, 0.120982, -0.368597, -0.155446, -0.223787, 0.229158, -0.712409, 0.553038, -0.719351, -0.407883, 0.14901, 0.14901, 0.14901, 0.376254, 0.376254, 0.115844, 0.113634, 0.113634, 0.113634, 0.112252, 0.122285, 0.335632, 0.335632, 0.380955]"
Cc1coc2c1C(NC(=O)c1cccs1)CCC2,"[-0.346297, 0.051, -0.087843, -0.195491, 0.190117, -0.165518, 0.165463, -0.420044, 0.581869, -0.708457, -0.137972, -0.119661, -0.117086, -0.175382, 0.104658, -0.180946, -0.107891, -0.196123, 0.118549, 0.118549, 0.118549, 0.130684, 0.050238, 0.34378, 0.145504, 0.138855, 0.171001, 0.086445, 0.086445, 0.079783, 0.079783, 0.09872, 0.09872]"
C[NH+](C)C1C(OC2CC2)=CC=CC1NS(C)(=O)=O,"[-0.248108, 0.067262, -0.248108, -0.034975, 0.203696, -0.252232, 0.157252, -0.266957, -0.266957, -0.257458, -0.055829, -0.204643, 0.146769, -0.574985, 1.343346, -0.568049, -0.681572, -0.681572, 0.148109, 0.148109, 0.148109, 0.322247, 0.148109, 0.148109, 0.148109, 0.13677, 0.087958, 0.128769, 0.128769, 0.128769, 0.128769, 0.142315, 0.117799, 0.116177, 0.089542, 0.34905, 0.219177, 0.219177, 0.219177]"
CC(C)c1cccc(C(C)C)c1N1CC(C#N)CC1=O,"[-0.357664, 0.093636, -0.362017, 0.022135, -0.150112, -0.086905, -0.146491, 0.016316, 0.094683, -0.360531, -0.364887, 0.043847, -0.181324, -0.049772, -0.008561, 0.346668, -0.529193, -0.299372, 0.552876, -0.657321, 0.106523, 0.109388, 0.101278, 0.051635, 0.103295, 0.107495, 0.110335, 0.1119, 0.108065, 0.112259, 0.045061, 0.111443, 0.107502, 0.104451, 0.110461, 0.110372, 0.103239, 0.102096, 0.102536, 0.155232, 0.151073, 0.158351]"
Cc1cccc(-c2cnoc2C2C[NH2+]CC[NH+]2C)c1,"[-0.377474, 0.170904, -0.167498, -0.083362, -0.157583, 0.084808, -0.064517, 0.010802, -0.266915, -0.059541, 0.112181, 0.018276, -0.078658, -0.188513, -0.04637, -0.086872, 0.013396, -0.252884, -0.207911, 0.120919, 0.120919, 0.120919, 0.112518, 0.110334, 0.112761, 0.183995, 0.149111, 0.152806, 0.152806, 0.386298, 0.386298, 0.141381, 0.141381, 0.157888, 0.157888, 0.333463, 0.154142, 0.154142, 0.154142, 0.123623]"
O(c1c(/C(n2cncc2)=C\C)cccc1)CC(O)C[NH2+]C(C)(C)C,"[-0.282488, 0.205972, -0.07726, 0.084218, 0.002038, 0.122921, -0.52956, -0.018436, -0.131991, -0.109796, -0.317442, -0.101461, -0.113472, -0.065201, -0.202463, -0.0166, 0.18339, -0.578522, -0.062372, -0.265525, 0.389942, -0.428958, -0.428282, -0.429437, 0.131768, 0.13014, 0.158563, 0.127964, 0.109091, 0.121384, 0.125482, 0.123167, 0.113416, 0.115259, 0.144718, 0.098412, 0.105977, 0.02949, 0.347446, 0.13115, 0.130697, 0.371092, 0.340574, 0.145704, 0.118312, 0.132874, 0.135016, 0.136427, 0.133993, 0.137092, 0.134763, 0.140814]"
Cc1c(C(C)NS(N)(=O)=O)oc2ccc(F)cc12,"[-0.335451, -0.00745, 0.101225, 0.178875, -0.39621, -0.600962, 1.415431, -0.834268, -0.691451, -0.691451, -0.20062, 0.178004, -0.170628, -0.229015, 0.277408, -0.171378, -0.263766, -0.023141, 0.123433, 0.123433, 0.123433, 0.083044, 0.123938, 0.123938, 0.123938, 0.359251, 0.416797, 0.416797, 0.149192, 0.147271, 0.150384]"
O=C([C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)[C@H](C[C@H](O)CC4)CC3)[C@@H]([NH3+])C2)CC1)C,"[-0.58309, 0.581101, -0.172811, 0.160195, -0.397522, -0.049378, -0.014227, -0.12806, 0.131296, -0.390824, -0.012043, -0.220883, 0.274146, -0.678743, -0.19822, -0.204026, -0.1586, -0.153011, 0.173184, -0.462867, -0.256128, -0.160775, -0.139397, -0.488022, 0.100945, 0.1207, 0.120445, 0.118931, 0.067777, 0.056287, 0.067758, 0.110895, 0.114015, 0.116894, 0.057775, 0.08232, 0.089072, 0.022381, 0.431744, 0.088664, 0.081627, 0.087722, 0.094275, 0.076826, 0.075144, 0.075573, 0.076105, 0.090323, 0.400321, 0.369193, 0.381147, 0.09486, 0.104679, 0.079854, 0.077956, 0.080601, 0.069953, 0.15853, 0.163869, 0.143542]"
COc1cc(OC)c(-c2cc(C[NH3+])c(C3CC3)o2)c(OC)c1,"[-0.125613, -0.234627, 0.328125, -0.417013, 0.283257, -0.210649, -0.132243, -0.265116, 0.214195, -0.306658, -0.088001, 0.048317, -0.431316, 0.169204, -0.074167, -0.221612, -0.221612, -0.210863, 0.283257, -0.210649, -0.132243, -0.417013, 0.108486, 0.108486, 0.108486, 0.143333, 0.10856, 0.10856, 0.10856, 0.162682, 0.104646, 0.104646, 0.390479, 0.390479, 0.390479, 0.101627, 0.11613, 0.11613, 0.11613, 0.11613, 0.10856, 0.10856, 0.10856, 0.143333]"
S=C1N(CCc2cc(F)ccc2)[C@@H]([C@@H](O)C)CN1,"[-0.793144, 0.416383, -0.145976, -0.005208, -0.205566, 0.145188, -0.296594, 0.305502, -0.173405, -0.253137, -0.055114, -0.180347, 0.049092, 0.259946, -0.627956, -0.419785, -0.008105, -0.35921, 0.084048, 0.084048, 0.092966, 0.092966, 0.146082, 0.145821, 0.113658, 0.109772, 0.080724, 0.052633, 0.437283, 0.122483, 0.122483, 0.122483, 0.084336, 0.084336, 0.37131]"
O=C(OC)C[C@@]12O[C@@H]([C@@](CCC[C@@H](CO)C)(C)OC1)CC2,"[-0.586621, 0.673928, -0.270559, -0.126286, -0.391935, 0.290092, -0.383076, 0.110836, 0.274663, -0.217235, -0.10934, -0.160516, 0.043242, 0.103665, -0.658067, -0.356678, -0.426277, -0.335901, -0.038862, -0.185564, -0.217881, 0.11072, 0.11072, 0.11072, 0.156019, 0.156019, 0.075334, 0.086138, 0.086138, 0.068102, 0.068102, 0.071432, 0.071432, 0.051627, 0.043067, 0.043067, 0.44497, 0.100964, 0.100964, 0.100964, 0.121899, 0.121899, 0.121899, 0.08213, 0.08213, 0.0933, 0.0933, 0.097658, 0.097658]"
O=C([O-])c1c(Cl)nc(Cl)c(Cl)c1Cl,"[-0.78213, 0.707957, -0.781362, -0.189699, 0.304294, -0.076421, -0.42034, 0.270471, -0.080728, -0.012291, -0.047532, 0.136885, -0.029104]"
[S@@](=O)(=NC(=O)N)([C@@H](c1cnc(C(F)(F)F)cc1)C)C,"[1.137106, -0.658311, -0.769348, 0.811787, -0.793411, -0.758073, -0.114013, 0.036905, 0.080801, -0.359446, 0.042648, 0.736941, -0.247418, -0.249994, -0.251677, -0.123724, -0.063165, -0.363346, -0.549374, 0.395317, 0.385891, 0.179493, 0.121038, 0.159552, 0.153682, 0.136367, 0.144595, 0.128462, 0.222516, 0.214395, 0.213803]"
CC(C(=O)N(C)C)[NH+](C)Cc1ccnn1-c1ccccc1,"[-0.383768, 0.032747, 0.459587, -0.636283, -0.047844, -0.244001, -0.218606, 0.016542, -0.242375, -0.10686, 0.104014, -0.265245, 0.017172, -0.397313, 0.101805, 0.120852, -0.164717, -0.073234, -0.095818, -0.075406, -0.170026, 0.14734, 0.142502, 0.136429, 0.138599, 0.138242, 0.112323, 0.130668, 0.116299, 0.116802, 0.115441, 0.327833, 0.14092, 0.133084, 0.144212, 0.120778, 0.167486, 0.172691, 0.135259, 0.13366, 0.118107, 0.113788, 0.117978, 0.148335]"
S1(=O)(=O)n2c(ccc2)[C@H](C(=O)OCC)Nc2c1cccc2,"[1.171062, -0.582175, -0.582175, -0.201561, 0.088783, -0.225995, -0.185783, -0.047302, -0.03816, 0.605994, -0.559527, -0.288084, 0.122174, -0.36387, -0.373634, 0.280389, -0.259702, -0.068946, -0.141615, -0.035386, -0.208439, 0.149015, 0.142384, 0.132702, 0.116639, 0.077296, 0.077296, 0.120523, 0.120523, 0.120523, 0.321069, 0.127446, 0.120917, 0.115413, 0.152208]"
CC(C)(C)OC(=O)Nc1cccc2c1C(C#N)CCC2,"[-0.43118, 0.455309, -0.43118, -0.43118, -0.35843, 0.774571, -0.693509, -0.483529, 0.190779, -0.188486, -0.07915, -0.174413, 0.082535, -0.077925, -0.039949, 0.345616, -0.537913, -0.141589, -0.127392, -0.163302, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.344285, 0.1237, 0.111896, 0.113152, 0.14291, 0.096329, 0.096329, 0.079978, 0.079978, 0.089968, 0.089968]"
O=C([O-])C1CCCC(Nc2ncnc3ccsc23)C1,"[-0.857752, 0.713015, -0.828837, -0.106855, -0.136502, -0.115521, -0.18546, 0.177135, -0.539846, 0.42037, -0.496164, 0.278255, -0.476095, 0.26455, -0.199229, -0.121635, 0.100081, -0.165613, -0.192083, 0.084974, 0.075132, 0.075132, 0.072395, 0.072395, 0.072912, 0.072912, 0.035468, 0.303152, 0.094442, 0.154531, 0.184756, 0.084993, 0.084993]"
CCOC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1,"[-0.365421, 0.124063, -0.27691, 0.641577, -0.594109, -0.308318, 0.407974, -0.417113, 0.394438, -0.621023, -0.079256, -0.209638, 0.072012, 0.03638, -0.139957, -0.089517, -0.10198, -0.089517, -0.139957, 0.120078, 0.120078, 0.120078, 0.0752, 0.0752, 0.189572, 0.128892, 0.128892, 0.128892, 0.096393, 0.121347, 0.109659, 0.110985, 0.109659, 0.121347]"
CC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O,"[-0.494544, 0.67815, -0.731794, -0.447865, 0.155179, -0.440106, 0.244002, 0.012627, -0.123194, -0.092903, -0.087655, -0.092903, -0.123194, -0.084386, -0.095246, -0.108507, -0.060001, -0.191383, 0.210179, -0.411119, 0.527946, -0.630291, 0.164733, 0.164733, 0.164733, 0.351985, 0.101163, 0.11445, 0.111977, 0.107027, 0.111977, 0.11445, 0.115888, 0.116715, 0.11555, 0.143766, 0.387859]"
NC(=O)c1cnc(NC(=O)C#Cc2ccccc2)s1,"[-0.674515, 0.632566, -0.728155, -0.197264, 0.071941, -0.467135, 0.351769, -0.393285, 0.643094, -0.574206, -0.260967, 0.031571, 0.093817, -0.120275, -0.092374, -0.080297, -0.092374, -0.120275, 0.062063, 0.386719, 0.386719, 0.151796, 0.392167, 0.123724, 0.117618, 0.114218, 0.117618, 0.123724]"
Cc1nccnc1C1[NH2+]CCC1NC(=O)OC(C)(C)C,"[-0.418522, 0.248559, -0.372439, 0.07185, 0.06067, -0.346914, 0.092377, 0.036428, -0.203697, 0.00792, -0.212513, 0.144583, -0.499524, 0.755239, -0.670691, -0.387355, 0.453842, -0.432231, -0.432231, -0.432231, 0.147544, 0.147544, 0.147544, 0.115104, 0.113927, 0.130557, 0.360762, 0.360762, 0.114007, 0.114007, 0.112574, 0.112574, 0.068028, 0.365234, 0.125191, 0.125191, 0.125191, 0.125191, 0.125191, 0.125191, 0.125191, 0.125191, 0.125191]"
O(c1ccc(N2C3CC(c4c(N)nc(N)nc4)CC2CC3)cc1)C,"[-0.265667, 0.235126, -0.206402, -0.17523, 0.155453, -0.284252, 0.127321, -0.218762, 0.035, -0.171559, 0.46842, -0.650255, -0.68328, 0.627142, -0.729974, -0.642566, 0.126827, -0.215433, 0.123756, -0.180614, -0.17763, -0.176758, -0.23154, -0.128433, 0.127344, 0.118713, 0.059797, 0.087143, 0.076575, 0.063904, 0.380371, 0.364518, 0.378604, 0.377045, 0.096274, 0.087362, 0.076284, 0.06112, 0.08515, 0.078422, 0.0784, 0.085206, 0.118406, 0.1273, 0.099473, 0.100193, 0.111706]"
O=C1N(C)C(=O)C(/C(=N/c2ccncc2)C)C(=O)N1C,"[-0.577156, 0.617133, -0.191565, -0.209791, 0.560976, -0.540925, -0.35763, 0.392632, -0.423872, 0.287051, -0.236589, 0.124567, -0.467015, 0.124567, -0.236589, -0.451126, 0.560976, -0.540925, -0.191565, -0.209791, 0.13003, 0.13003, 0.13003, 0.220777, 0.14592, 0.094508, 0.094508, 0.14592, 0.16161, 0.16161, 0.16161, 0.13003, 0.13003, 0.13003]"
OC12CC3CC(C1)C([NH+]1CC[NH+]4CCCC4C1)C(C3)C2,"[-0.67983, 0.367204, -0.265471, 0.050903, -0.203612, -0.005854, -0.251855, 0.045844, -0.025129, -0.072921, -0.075795, -0.034213, -0.030064, -0.14145, -0.170257, 0.116526, -0.118768, -0.005854, -0.203612, -0.251855, 0.435303, 0.092449, 0.092449, 0.056819, 0.088938, 0.088938, 0.084513, 0.097574, 0.097574, 0.090029, 0.335777, 0.135155, 0.135155, 0.146171, 0.146171, 0.344793, 0.113877, 0.113877, 0.094728, 0.094728, 0.102265, 0.102265, 0.117692, 0.145644, 0.145644, 0.084513, 0.088938, 0.088938, 0.097574, 0.097574]"
CC(C)(C)OC(=O)CCc1csc(CC[NH3+])c1,"[-0.432885, 0.451546, -0.432885, -0.432885, -0.361474, 0.678735, -0.602289, -0.294746, -0.134722, 0.10751, -0.266624, 0.019704, 0.040681, -0.193595, 0.06084, -0.450091, -0.250733, 0.125914, 0.125914, 0.125914, 0.125914, 0.125914, 0.125914, 0.125914, 0.125914, 0.125914, 0.132712, 0.132712, 0.089025, 0.089025, 0.16545, 0.112817, 0.112817, 0.09089, 0.09089, 0.400172, 0.400172, 0.400172, 0.143836]"
COCCc1noc(=O)n1Cc1ccc(Br)s1,"[-0.131035, -0.303724, 0.084967, -0.254172, 0.336525, -0.332569, -0.154622, 0.651934, -0.616326, -0.196431, -0.036834, -0.002113, -0.151664, -0.155517, 0.0023, -0.059803, 0.058689, 0.094886, 0.094886, 0.094886, 0.06171, 0.06171, 0.140875, 0.140875, 0.137128, 0.137128, 0.14342, 0.152892]"
O=C([O-])c1c(C(F)(F)F)noc1C(F)(F)Cl,"[-0.768446, 0.703011, -0.782142, -0.135885, -0.001385, 0.7813, -0.239361, -0.239361, -0.239361, -0.180748, -0.002395, 0.060476, 0.587937, -0.190513, -0.190513, -0.162612]"
C[NH+]1CCc2c(c(C(C)(C)C)c(C(=O)[O-])n2O)C1,"[-0.242522, 0.029554, -0.026783, -0.186758, 0.045092, -0.13594, -0.057037, 0.255758, -0.378832, -0.378832, -0.378832, -0.179171, 0.661619, -0.74499, -0.770695, 0.20226, -0.492894, -0.044946, 0.142877, 0.142877, 0.142877, 0.343006, 0.121703, 0.121703, 0.113974, 0.113974, 0.107105, 0.107105, 0.107105, 0.107105, 0.107105, 0.107105, 0.107105, 0.107105, 0.107105, 0.386626, 0.115194, 0.115194]"
CC(=O)OC1CCC2(C)C(=CCC3C(=O)C(C)CCC23)C1,"[-0.509946, 0.729098, -0.648262, -0.333806, 0.215316, -0.197542, -0.167992, 0.124018, -0.382602, 0.036611, -0.175113, -0.125917, -0.124359, 0.490831, -0.579374, -0.044352, -0.345577, -0.146805, -0.167032, -0.034166, -0.236337, 0.166264, 0.166264, 0.166264, 0.052448, 0.092759, 0.092759, 0.083418, 0.083418, 0.113401, 0.113401, 0.113401, 0.101326, 0.082141, 0.082141, 0.104645, 0.075512, 0.115131, 0.115131, 0.115131, 0.081997, 0.081997, 0.082164, 0.082164, 0.063358, 0.098336, 0.098336]"
CC(C(=O)NCC(C)(c1ccccc1)c1ccccc1)n1cncn1,"[-0.376369, 0.025974, 0.535498, -0.638077, -0.389018, -0.025453, 0.088233, -0.388504, 0.055924, -0.139496, -0.092905, -0.113758, -0.091212, -0.152617, 0.054784, -0.146076, -0.098284, -0.110328, -0.092866, -0.147079, 0.144806, 0.128569, -0.525447, 0.175968, -0.416065, 0.132083, 0.132083, 0.132083, 0.134739, 0.324107, 0.078268, 0.078268, 0.12133, 0.12133, 0.12133, 0.107734, 0.105532, 0.105248, 0.105532, 0.107734, 0.107734, 0.105532, 0.105248, 0.105532, 0.107734, 0.151655, 0.142959]"
Brc1c(Cl)[n+]([O-])c2[nH]c(=O)c(=O)[nH]c2c1C,"[-0.029763, -0.038439, 0.109864, -0.035928, 0.262822, -0.581127, 0.178053, -0.339203, 0.47766, -0.578667, 0.462642, -0.582081, -0.308179, 0.078592, 0.08919, -0.37775, 0.398566, 0.369643, 0.138554, 0.156835, 0.148715]"
Clc1c2n(c3c(c2C(=O)C)C(=O)c2c(cccn2)C3=O)ccc1,"[-0.054777, 0.082349, 0.076358, 0.098744, -0.045048, -0.107285, -0.12887, 0.567062, -0.563726, -0.491001, 0.417068, -0.475112, 0.115842, -0.068329, -0.032408, -0.111339, 0.124785, -0.388124, 0.387741, -0.518496, 0.003639, -0.113388, -0.122021, 0.164957, 0.164957, 0.164957, 0.131359, 0.145534, 0.112341, 0.139833, 0.158994, 0.163403]"
Cc1cc(C)n(Cc2oc3ccccc3c2C[NH3+])n1,"[-0.38689, 0.272113, -0.38705, 0.203122, -0.39412, 0.094426, -0.127404, 0.170545, -0.199904, 0.197741, -0.201045, -0.088934, -0.123662, -0.122673, -0.040986, -0.115977, 0.040336, -0.418754, -0.433768, 0.130625, 0.130625, 0.130625, 0.164914, 0.136375, 0.136375, 0.136375, 0.139126, 0.139126, 0.145584, 0.110448, 0.110644, 0.118511, 0.119579, 0.119579, 0.364791, 0.364791, 0.364791]"
Cc1cc(=O)n(-c2ccccc2)n1CNc1ccccn1,"[-0.408588, 0.290477, -0.449508, 0.526287, -0.68737, -0.169664, 0.157183, -0.165686, -0.076537, -0.095729, -0.076537, -0.165686, -0.067886, 0.108231, -0.461883, 0.389607, -0.245011, -0.016167, -0.199182, 0.114408, -0.484504, 0.152769, 0.152769, 0.152769, 0.191036, 0.124573, 0.110312, 0.107366, 0.110312, 0.124573, 0.089844, 0.089844, 0.322631, 0.138136, 0.113836, 0.116704, 0.086271]"
CC1(C(=O)n2ncnc2N)CC1(Br)Br,"[-0.359969, 0.036722, 0.507701, -0.509765, -0.08046, -0.370751, 0.206628, -0.631753, 0.555251, -0.648629, -0.297947, 0.128734, -0.099781, -0.108019, 0.131693, 0.131693, 0.131693, 0.147952, 0.394802, 0.394802, 0.169701, 0.169701]"
CC(C)([NH3+])c1nc2cccc(F)c2n1-c1ccc(C[NH3+])cn1,"[-0.426707, 0.329973, -0.430129, -0.500677, 0.253552, -0.49816, 0.175913, -0.184181, -0.070513, -0.240527, 0.230099, -0.145634, -0.021834, -0.128547, 0.315384, -0.193066, -0.063226, 0.018025, 0.001945, -0.441818, 0.068056, -0.408586, 0.142397, 0.142397, 0.142397, 0.142397, 0.142397, 0.142397, 0.406411, 0.406411, 0.406411, 0.130901, 0.114463, 0.150594, 0.171269, 0.15331, 0.121689, 0.121689, 0.399478, 0.399478, 0.399478, 0.124699]"
CC1(C)COC(CCOCc2ccccc2)OC1,"[-0.382616, 0.153891, -0.38355, 0.017195, -0.377525, 0.357621, -0.26247, 0.075629, -0.311305, 0.02536, 0.064667, -0.15521, -0.098299, -0.116107, -0.096652, -0.151596, -0.35731, 0.013683, 0.11605, 0.106362, 0.116786, 0.113169, 0.10506, 0.112383, 0.058525, 0.083283, 0.024622, 0.109029, 0.112113, 0.057696, 0.052243, 0.066649, 0.067335, 0.112759, 0.106872, 0.107072, 0.107288, 0.105767, 0.0863, 0.05723]"
CCCC1(C)Oc2c(nn(C)c2C(=O)[O-])NC1=O,"[-0.324597, -0.069106, -0.203039, 0.227498, -0.420964, -0.259561, 0.059924, 0.208056, -0.474175, 0.230077, -0.240627, -0.141304, 0.686977, -0.795063, -0.807907, -0.384008, 0.524939, -0.613637, 0.098642, 0.098642, 0.098642, 0.066517, 0.066517, 0.095858, 0.095858, 0.138518, 0.138518, 0.138518, 0.122428, 0.122428, 0.122428, 0.393002]"
[N-]=[N+]=CC(=O)[C@](C[NH3+])(Cc1ccccc1)c1ccc(Cl)cc1,"[-0.11816, 0.358547, -0.31436, 0.433308, -0.57094, -0.00679, -0.011871, -0.422908, -0.245036, 0.105694, -0.149303, -0.09011, -0.106722, -0.09011, -0.149303, 0.042777, -0.112643, -0.165258, 0.157207, -0.156216, -0.165258, -0.112643, 0.206719, 0.12317, 0.12317, 0.390149, 0.390149, 0.390149, 0.12215, 0.12215, 0.104163, 0.104336, 0.10459, 0.104336, 0.104163, 0.116877, 0.133475, 0.133475, 0.116877]"
[O-]C(=O)[C@@]1(C)[C@H]2[C@](C)([C@]34O[C@H]3C[C@@]([C@@H]3OC3)(C)C[C@@H]4CC2)CCC1,"[-0.837381, 0.681042, -0.829598, 0.032219, -0.362798, -0.04891, 0.104047, -0.387354, 0.166676, -0.397847, 0.102536, -0.219407, 0.151201, 0.087845, -0.363632, -0.08348, -0.385858, -0.218471, -0.024571, -0.148068, -0.15374, -0.175703, -0.105288, -0.15486, 0.108612, 0.105389, 0.101597, 0.051712, 0.104746, 0.114366, 0.112094, 0.072865, 0.099138, 0.091277, 0.078788, 0.115326, 0.112513, 0.111845, 0.115128, 0.105336, 0.087669, 0.081182, 0.071606, 0.077207, 0.078556, 0.082492, 0.077388, 0.071588, 0.066977, 0.068233, 0.068867, 0.065115, 0.073789]"
Cc1ncc(CS(=O)(=O)c2ccccc2)c(N)n1,"[-0.438219, 0.516249, -0.563982, 0.124877, -0.096596, -0.342825, 1.126044, -0.666396, -0.666396, -0.118511, -0.079613, -0.08693, -0.056805, -0.08693, -0.079613, 0.456162, -0.642697, -0.590111, 0.141473, 0.141473, 0.141473, 0.106404, 0.185204, 0.185204, 0.128406, 0.125443, 0.117452, 0.125443, 0.128406, 0.382955, 0.382955]"
O=C1[C@@H]2Oc3c4c(ccc3)C[C@H]3[N@@H+](C)CC[C@@]24[C@@]3(OC)CC1,"[-0.545783, 0.504327, 0.044491, -0.30002, 0.23734, -0.145995, 0.091542, -0.184108, -0.071321, -0.223153, -0.22341, 0.029398, 0.013535, -0.239477, -0.039418, -0.186613, 0.013387, 0.20181, -0.267195, -0.148262, -0.213121, -0.252973, 0.133011, 0.118234, 0.108694, 0.13998, 0.128998, 0.126733, 0.123228, 0.34309, 0.139887, 0.141994, 0.154691, 0.106732, 0.104468, 0.098643, 0.120153, 0.110038, 0.095118, 0.111771, 0.109898, 0.119754, 0.13941, 0.130495]"
Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1N,"[-0.421926, 0.307075, -0.290567, 0.527411, -0.572747, -0.067739, 0.280388, -0.491349, 0.19469, -0.166119, -0.094595, -0.104936, -0.127061, -0.017725, -0.011136, -0.293961, 0.269569, -0.387886, 0.514965, -0.696513, 0.058255, -0.589897, 0.159716, 0.159716, 0.159716, 0.129043, 0.112967, 0.11496, 0.129434, 0.355248, 0.180424, 0.340292, 0.340292]"
Clc1c2c(nc3cc4c(cc13)OCCO4)CCC2,"[-0.088389, 0.088303, -0.046619, 0.269959, -0.515911, 0.224464, -0.285699, 0.175524, 0.163284, -0.238808, -0.03058, -0.257141, 0.019126, 0.016605, -0.249427, -0.199942, -0.10547, -0.148657, 0.149289, 0.134858, 0.09729, 0.09729, 0.09729, 0.09729, 0.101056, 0.101056, 0.077661, 0.077661, 0.089319, 0.089319]"
O=C1C(O)=CC(=O)C(O)=C1c1c2c([nH]c1C(C=C)(C)C)cccc2,"[-0.490812, 0.36983, 0.295233, -0.463334, -0.398629, 0.418165, -0.501478, 0.216607, -0.435477, -0.167997, -0.114386, -0.045189, 0.174644, -0.330286, 0.115549, 0.175238, -0.076536, -0.329696, -0.378236, -0.369906, -0.20405, -0.125386, -0.143529, -0.142182, 0.482694, 0.185596, 0.446345, 0.339108, 0.100387, 0.132809, 0.139185, 0.113387, 0.115003, 0.115772, 0.110644, 0.107798, 0.117414, 0.129333, 0.104453, 0.103043, 0.10887]"
ClC1=C(N2CCCCCC2)C(=O)N(c2ccc(C)cc2)C1=O,"[-0.06546, -0.196226, 0.044678, -0.002592, -0.03793, -0.141227, -0.130872, -0.130872, -0.141227, -0.03793, 0.508817, -0.486604, -0.273388, 0.187779, -0.173217, -0.149539, 0.154273, -0.377999, -0.149539, -0.173217, 0.509516, -0.568167, 0.087562, 0.087562, 0.08785, 0.08785, 0.071311, 0.071311, 0.071311, 0.071311, 0.08785, 0.08785, 0.087562, 0.087562, 0.127347, 0.115307, 0.11958, 0.11958, 0.11958, 0.115307, 0.127347]"
O=c1c(Br)cn(O)cc1Br,"[-0.668299, 0.371522, -0.057587, -0.075526, -0.055113, 0.272656, -0.455214, -0.055113, -0.057587, -0.075723, 0.195903, 0.464179, 0.195903]"
O=C(Nc1csnn1)C1(c2ccccc2)CCCC1,"[-0.626891, 0.559913, -0.428227, 0.342792, -0.307594, 0.236016, -0.24182, -0.19366, -0.011573, 0.066217, -0.150212, -0.103333, -0.107708, -0.103333, -0.150212, -0.167423, -0.112936, -0.112936, -0.167423, 0.370596, 0.229742, 0.113356, 0.107445, 0.106272, 0.107445, 0.113356, 0.088593, 0.088593, 0.069441, 0.069441, 0.069441, 0.069441, 0.088593, 0.088593]"
O=c1cc(CSc2ccc(Cl)cc2)[nH]c2ncnn12,"[-0.626661, 0.556256, -0.408743, 0.340146, -0.243298, -0.125385, 0.058038, -0.112985, -0.151499, 0.153757, -0.148473, -0.151499, -0.112985, -0.343596, 0.465962, -0.564955, 0.215538, -0.390901, -0.026251, 0.190031, 0.160274, 0.160274, 0.131541, 0.139002, 0.139002, 0.131541, 0.404425, 0.161449]"
Cc1cccc2c1C1c3c(C)cccc3C(O)CC1CC2O,"[-0.368573, 0.112663, -0.170592, -0.108464, -0.155796, -0.015279, -0.017347, -0.057545, -0.017347, 0.112663, -0.368573, -0.170592, -0.108464, -0.155796, -0.015279, 0.235423, -0.642038, -0.240647, 0.031947, -0.240647, 0.235423, -0.642038, 0.11501, 0.11501, 0.11501, 0.106285, 0.106052, 0.101333, 0.076751, 0.11501, 0.11501, 0.11501, 0.106285, 0.106052, 0.101333, 0.036797, 0.433231, 0.094284, 0.094284, 0.055557, 0.094284, 0.094284, 0.036797, 0.433231]"
CCC(C)C(C(=O)NC(C)CC#N)c1ccccc1,"[-0.328278, -0.102758, 0.065261, -0.364812, -0.187137, 0.575139, -0.66049, -0.441458, 0.238269, -0.396896, -0.258426, 0.406999, -0.57082, 0.09124, -0.143489, -0.108001, -0.111684, -0.103983, -0.153198, 0.100479, 0.100479, 0.100479, 0.067268, 0.067268, 0.057467, 0.108, 0.108, 0.108, 0.104646, 0.33768, 0.062818, 0.122722, 0.122722, 0.122722, 0.165214, 0.165214, 0.106604, 0.107065, 0.106006, 0.107065, 0.106604]"
CCCn1cc(C(=O)[O-])c(=O)c2c3c(ccc12)C=CS3(=O)=O,"[-0.320317, -0.102004, -0.06194, -0.000767, 0.040829, -0.262467, 0.738754, -0.820278, -0.81746, 0.402618, -0.615726, -0.073597, -0.139559, 0.071678, -0.085248, -0.151389, 0.157529, -0.038637, -0.309458, 1.16222, -0.651659, -0.651659, 0.104205, 0.104205, 0.104205, 0.079126, 0.079126, 0.106861, 0.106861, 0.159924, 0.145133, 0.150581, 0.169213, 0.219098]"
CC12OC[C@@]3(C#N)C(=NC(=[NH2+])[C@@]3(C#N)[C@@H]1c1ccccc1)O2,"[-0.525256, 0.548694, -0.08558, -0.027037, -0.070993, 0.294503, -0.402019, 0.54816, -0.575232, 0.473248, -0.545231, -0.017927, 0.263841, -0.387756, -0.201126, 0.065474, -0.137792, -0.073622, -0.078931, -0.073622, -0.137792, -0.515086, 0.222522, 0.222522, 0.222522, 0.173179, 0.173179, 0.421503, 0.421503, 0.182887, 0.131642, 0.119791, 0.118399, 0.119791, 0.131642]"
Cc1ccc(C)c(C(C)NC(=O)C2COCC[NH2+]2)c1,"[-0.373757, 0.156969, -0.169897, -0.15609, 0.103363, -0.380799, -0.015091, 0.194611, -0.395454, -0.428067, 0.533371, -0.625563, -0.039081, 0.024925, -0.309474, 0.041308, -0.047686, -0.198386, -0.212091, 0.117104, 0.118087, 0.117974, 0.111499, 0.1106, 0.115029, 0.126904, 0.125281, 0.056892, 0.121354, 0.124725, 0.116108, 0.324255, 0.160207, 0.097483, 0.086614, 0.088352, 0.07372, 0.126382, 0.119439, 0.399324, 0.345416, 0.114139]"
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]"
Cc1cc(C)cc(N=S(O)c2ccc(N)cc2)c1,"[-0.370027, 0.18096, -0.304179, 0.18096, -0.370027, -0.317106, 0.271764, -0.664432, 0.659007, -0.656722, -0.121093, -0.07597, -0.23565, 0.338616, -0.65223, -0.23565, -0.07597, -0.317106, 0.117313, 0.117313, 0.117313, 0.116386, 0.117313, 0.117313, 0.117313, 0.115682, 0.478107, 0.111587, 0.136153, 0.36982, 0.36982, 0.136153, 0.111587, 0.115682]"
NC(=O)c1ccc(N2CC(C(N)=O)CC2=O)cc1Cl,"[-0.676299, 0.641507, -0.723294, -0.133672, -0.073897, -0.198109, 0.22554, -0.163789, -0.037286, -0.096486, 0.642281, -0.707564, -0.713009, -0.289654, 0.567178, -0.614106, -0.252007, 0.15313, -0.119902, 0.39203, 0.39203, 0.135957, 0.136152, 0.088004, 0.088004, 0.117887, 0.397597, 0.397597, 0.142334, 0.142334, 0.139513]"
Oc1ccccc1SCc1nccn1C(F)F,"[-0.54584, 0.298552, -0.221537, -0.069458, -0.134546, -0.098351, -0.089671, -0.092403, -0.241254, 0.323137, -0.490445, -0.035439, -0.105151, -0.159196, 0.519195, -0.222978, -0.222978, 0.428657, 0.131532, 0.109184, 0.110225, 0.096393, 0.152419, 0.152419, 0.129987, 0.167885, 0.109661]"
Cc1ccc2c(c1)=NC(C(F)OC(F)(F)F)N=2,"[-0.392156, 0.205646, -0.094428, -0.156961, 0.231624, 0.234701, -0.247638, -0.471897, 0.14402, 0.39019, -0.18998, -0.469932, 0.979445, -0.261611, -0.261611, -0.261611, -0.456453, 0.135077, 0.135077, 0.135077, 0.138197, 0.142101, 0.142679, 0.161338, 0.089107]"
CC(C)(CO)[NH2+]C(C#N)c1c(Cl)cccc1Cl,"[-0.427169, 0.328741, -0.427169, 0.026328, -0.593085, -0.296609, 0.093051, 0.28075, -0.414156, -0.101704, 0.12167, -0.064575, -0.152119, -0.018056, -0.152119, 0.12167, -0.064575, 0.137484, 0.137484, 0.137484, 0.137484, 0.137484, 0.137484, 0.086573, 0.086573, 0.453913, 0.346679, 0.346679, 0.15077, 0.153828, 0.135381, 0.153828]"
CCn1c(NC(=O)C2CC(C)CC(C)(C)C2)c(NC)c(=O)[nH]c1=O,"[-0.352126, 0.026319, -0.196171, 0.271233, -0.454363, 0.579722, -0.616786, -0.11132, -0.175298, 0.087045, -0.361724, -0.215216, 0.22778, -0.387327, -0.387327, -0.195378, -0.092665, -0.358529, -0.167898, 0.552915, -0.619407, -0.477032, 0.663953, -0.694075, 0.116584, 0.116584, 0.116584, 0.100329, 0.100329, 0.371371, 0.100292, 0.081967, 0.081967, 0.048384, 0.102706, 0.102706, 0.102706, 0.078262, 0.078262, 0.106637, 0.106637, 0.106637, 0.106637, 0.106637, 0.106637, 0.082189, 0.082189, 0.268546, 0.09338, 0.09338, 0.09338, 0.401757]"
O=C([O-])c1ccccc1C1(O)CC=Cc2ccccc21,"[-0.750249, 0.686642, -0.795491, -0.093156, -0.111427, -0.098131, -0.091115, -0.127743, -0.005117, 0.297623, -0.662473, -0.211696, -0.072021, -0.183124, 0.075148, -0.148103, -0.098473, -0.104534, -0.126272, -0.021782, 0.113612, 0.110921, 0.107785, 0.101095, 0.3595, 0.101875, 0.101875, 0.099636, 0.114946, 0.110448, 0.10427, 0.107785, 0.107745]"
COC(=O)C1CCCn2nc(Cc3cccs3)nc21,"[-0.125055, -0.247849, 0.627335, -0.600173, -0.201033, -0.134647, -0.144757, -0.05028, 0.131659, -0.457773, 0.36927, -0.234361, 0.04535, -0.189934, -0.120816, -0.200402, 0.035496, -0.577677, 0.282325, 0.115752, 0.115752, 0.115752, 0.144233, 0.099684, 0.099684, 0.101026, 0.101026, 0.101916, 0.101916, 0.136597, 0.136597, 0.134752, 0.128997, 0.159638]"
S1(=O)(=O)N2C=C(CC[NH+](C)C)C3=CC=CC(c4c1cccc4)C23,"[1.183286, -0.644801, -0.623801, -0.301909, -0.021481, 0.00154, -0.181561, -0.040993, 0.072609, -0.245677, -0.244097, 0.016149, -0.173371, -0.102547, -0.147984, -0.062208, 0.103465, -0.171279, -0.064471, -0.093467, -0.043177, -0.1395, 0.072552, 0.152159, 0.118432, 0.103831, 0.109898, 0.10676, 0.340256, 0.151402, 0.143406, 0.140009, 0.139477, 0.148404, 0.142302, 0.121007, 0.114669, 0.116573, 0.106999, 0.131349, 0.128741, 0.119858, 0.133826, 0.083366]"
CCOC(=O)CC(CC(C)C)c1c(O)[nH]c2ccccc2c1=O,"[-0.364864, 0.124231, -0.306805, 0.663595, -0.625046, -0.325985, 0.071779, -0.192991, 0.128546, -0.362944, -0.362944, -0.291086, 0.466038, -0.512016, -0.387049, 0.229538, -0.204837, -0.069325, -0.12589, -0.086745, -0.13606, 0.394656, -0.646559, 0.118638, 0.118638, 0.118638, 0.068829, 0.068829, 0.131424, 0.131424, 0.054192, 0.075504, 0.075504, 0.035989, 0.100254, 0.100254, 0.100254, 0.100254, 0.100254, 0.100254, 0.478169, 0.378601, 0.140555, 0.112778, 0.111776, 0.101749]"
CC(C)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F,"[-0.35094, -0.035479, -0.35094, 1.115876, -0.646587, -0.646587, -0.214635, -0.111952, 0.14754, -0.120781, -0.110427, -0.133131, 0.717384, -0.806229, -0.806251, 0.284818, -0.126921, 0.125913, 0.125913, 0.125913, 0.133472, 0.125913, 0.125913, 0.125913, 0.155607, 0.150688]"
Cc1c(NC(=O)NC(CO)c2ccco2)cccc1OC1CCCC1,"[-0.343138, -0.05634, 0.198129, -0.45468, 0.706482, -0.702178, -0.496652, 0.062218, 0.065104, -0.613478, 0.148213, -0.245973, -0.206845, 0.016711, -0.159377, -0.253143, -0.072967, -0.272672, 0.216186, -0.2888, 0.229877, -0.192635, -0.114468, -0.114468, -0.192635, 0.118471, 0.118471, 0.118471, 0.346862, 0.35334, 0.086696, 0.073646, 0.073646, 0.416791, 0.162339, 0.1474, 0.126501, 0.122343, 0.11208, 0.121825, 0.035597, 0.08395, 0.08395, 0.066813, 0.066813, 0.066813, 0.066813, 0.08395, 0.08395]"
Oc1ccc(SCc2cc(F)cc3c2OCOC3)cc1,"[-0.576948, 0.339044, -0.227374, -0.10385, 0.033058, -0.197572, -0.16076, 0.048448, -0.278338, 0.288163, -0.172523, -0.268175, -0.02648, 0.149861, -0.294377, 0.212201, -0.339076, 0.044641, -0.098993, -0.248708, 0.477951, 0.135654, 0.118577, 0.119596, 0.108341, 0.151792, 0.161683, 0.070493, 0.096637, 0.0768, 0.101409, 0.113324, 0.145501]"
Cc1cc(N)n(C(C)c2nc3ccccc3s2)n1,"[-0.384043, 0.274002, -0.458518, 0.34483, -0.712439, 0.023854, 0.095606, -0.365056, 0.179135, -0.423345, 0.178854, -0.159976, -0.098126, -0.092, -0.130868, -0.008591, -0.020211, -0.527268, 0.129993, 0.129993, 0.129993, 0.169812, 0.366994, 0.366994, 0.134029, 0.12234, 0.12234, 0.12234, 0.130493, 0.114259, 0.114971, 0.129607]"
Cc1sc(-c2c(F)ccc(F)c2F)nc1C(=O)[O-],"[-0.353515, 0.097872, 0.030913, 0.189949, -0.187792, 0.279243, -0.142367, -0.21587, -0.161138, 0.162422, -0.135068, 0.171602, -0.120242, -0.416413, -0.005428, 0.68583, -0.836535, -0.788467, 0.135277, 0.135277, 0.135277, 0.1672, 0.17197]"
[O-][N+](=O)c1ccc(C(=O)C[n+]2c3c(n(N)c2C)cccc3)cc1,"[-0.409937, 0.596629, -0.410451, 0.06989, -0.110563, -0.066054, -0.019791, 0.453911, -0.483142, -0.183542, -0.050871, 0.08974, 0.053136, 0.123881, -0.577189, 0.327082, -0.442964, -0.158784, -0.091791, -0.085249, -0.163918, -0.077841, -0.107599, 0.151159, 0.131838, 0.177944, 0.177298, 0.358068, 0.351596, 0.173221, 0.162942, 0.187077, 0.1529, 0.121873, 0.120751, 0.152959, 0.155303, 0.150488]"
COC(=O)c1nc(Cl)c(NCc2cccs2)nc1N,"[-0.119697, -0.277669, 0.567148, -0.605948, -0.112906, -0.338466, 0.139237, -0.112615, 0.352275, -0.329531, -0.012595, 0.001362, -0.172249, -0.119121, -0.196064, 0.051825, -0.550509, 0.445196, -0.633466, 0.110924, 0.110924, 0.110924, 0.335092, 0.092193, 0.092193, 0.139547, 0.127734, 0.162321, 0.370972, 0.370972]"
COc1c(C)oc2c(ccc3oc(C(=O)[O-])cc23)c1=O,"[-0.125553, -0.210853, -0.039275, 0.263303, -0.413934, -0.159827, 0.225805, -0.159892, -0.057584, -0.198804, 0.244304, -0.194331, 0.080479, 0.663902, -0.802878, -0.801639, -0.201976, -0.096434, 0.375017, -0.582857, 0.089681, 0.105187, 0.103391, 0.154828, 0.141283, 0.153496, 0.11606, 0.154548, 0.174553]"
c1nc(C2CCCO2)sc1-c1nc(C2CCOC2)no1,"[0.077592, -0.405652, 0.154486, 0.162718, -0.171735, -0.146806, 0.076774, -0.352551, 0.103017, -0.141108, 0.408757, -0.527893, 0.348988, -0.060286, -0.175149, 0.077228, -0.363473, 0.055191, -0.31958, -0.089491, 0.144687, 0.086738, 0.097905, 0.097905, 0.088885, 0.088885, 0.058081, 0.058081, 0.107766, 0.099664, 0.099664, 0.06248, 0.06248, 0.067878, 0.067878]"
CC(C)c1ncc(OCCC[NH+](C)C)c(CO)n1,"[-0.349881, 0.039081, -0.350656, 0.376176, -0.422342, 0.007908, 0.122995, -0.222842, 0.062793, -0.186433, -0.035111, 0.074679, -0.242419, -0.246976, 0.172369, 0.064917, -0.606333, -0.463798, 0.1116, 0.102717, 0.107711, 0.063164, 0.112408, 0.108071, 0.098024, 0.119989, 0.082428, 0.085343, 0.109916, 0.09894, 0.108984, 0.115977, 0.337633, 0.141092, 0.139488, 0.14511, 0.141606, 0.148104, 0.14318, 0.079761, 0.096171, 0.408457]"
Cc1c2c(nn1C)CNc1cccc(Br)c1-2,"[-0.391464, 0.153042, -0.162418, 0.140488, -0.488853, 0.177183, -0.24853, -0.010562, -0.431869, 0.208161, -0.225817, -0.066871, -0.203498, 0.074832, -0.125691, -0.049264, 0.133303, 0.133303, 0.133303, 0.128778, 0.128778, 0.128778, 0.082196, 0.082196, 0.335107, 0.131232, 0.112523, 0.121641]"
S(c1c2c(nc(C)[nH]c2=O)ccc1)c1ccncc1,"[-0.138324, 0.083511, -0.174336, 0.261264, -0.578353, 0.517627, -0.4557, -0.420532, 0.575809, -0.632966, -0.160535, -0.039355, -0.135529, 0.124565, -0.165317, 0.114881, -0.42845, 0.116731, -0.177954, 0.158098, 0.154499, 0.159225, 0.396849, 0.12842, 0.123184, 0.126566, 0.134741, 0.097313, 0.097187, 0.136881]"
O=C1N(N=Cc2ccc(OC)cc2)CC(=O)N2N1[C@H]1C=C[C@@H]2CC1,"[-0.639276, 0.540857, -0.033251, -0.262522, 0.040672, 0.018506, -0.102851, -0.240736, 0.275452, -0.240682, -0.132101, -0.214589, -0.093642, -0.189636, 0.511669, -0.6407, -0.099093, -0.164518, 0.111998, -0.154855, -0.154273, 0.114349, -0.171547, -0.170331, 0.119005, 0.122718, 0.134865, 0.115338, 0.105006, 0.104516, 0.134725, 0.102064, 0.156063, 0.150237, 0.098971, 0.135318, 0.13525, 0.095366, 0.092144, 0.097478, 0.098877, 0.093159]"
O1[C@H](n2c3ncnc([N+](C)(C)C)c3nc2)CCCC1,"[-0.362893, 0.300431, -0.136718, 0.303319, -0.432344, 0.273965, -0.405838, 0.270126, 0.226724, -0.274518, -0.275574, -0.273792, 0.007103, -0.419704, 0.199258, -0.228326, -0.111301, -0.177415, 0.075475, 0.061722, 0.116101, 0.152582, 0.14771, 0.163992, 0.166185, 0.143795, 0.16703, 0.166492, 0.138592, 0.165754, 0.163553, 0.108183, 0.107159, 0.0759, 0.085551, 0.085752, 0.091733, 0.077371, 0.056866]"
[NH3+]Cc1nnc(SCc2cnoc2)n1C1CC1,"[-0.420603, -0.049304, 0.245987, -0.373592, -0.375675, 0.208969, -0.052858, -0.14982, -0.004626, -0.001194, -0.298809, -0.037806, 0.017304, -0.063259, 0.078638, -0.243016, -0.243016, 0.402185, 0.402185, 0.402185, 0.155221, 0.155221, 0.130169, 0.130169, 0.179864, 0.176644, 0.122393, 0.126612, 0.126612, 0.126612, 0.126612]"
Cn1[nH]c(SCc2ccccc2)c(C(=O)[O-])c1=O,"[-0.239608, -0.011189, -0.268576, 0.177725, -0.081606, -0.175443, 0.103012, -0.150504, -0.095807, -0.104107, -0.095807, -0.150504, -0.353557, 0.752151, -0.833491, -0.785292, 0.466156, -0.683864, 0.123773, 0.123773, 0.123773, 0.365195, 0.118832, 0.118832, 0.116214, 0.107627, 0.108448, 0.107627, 0.116214]"
Cc1cc(C)c2c(C(=O)N3CC[NH2+]CC3)c(C)n(C)c2c1,"[-0.365724, 0.16066, -0.267693, 0.128179, -0.363438, -0.082013, -0.282521, 0.544439, -0.675644, -0.171728, -0.061655, -0.030447, -0.194433, -0.030447, -0.061655, 0.186134, -0.397166, -0.016829, -0.217116, 0.10801, -0.276894, 0.114925, 0.114925, 0.114925, 0.113136, 0.118168, 0.118168, 0.118168, 0.108325, 0.108325, 0.118196, 0.118196, 0.376404, 0.376404, 0.118196, 0.118196, 0.108325, 0.108325, 0.137529, 0.137529, 0.137529, 0.120733, 0.120733, 0.120733, 0.121888]"
CCS(=O)(=O)c1ccc(-c2cc(C(C)=O)c(C)s2)cc1,"[-0.302766, -0.270205, 1.135262, -0.673575, -0.697688, -0.126258, -0.075023, -0.117142, 0.106528, -0.019002, -0.164528, -0.140549, 0.561988, -0.4715, -0.599982, 0.128001, -0.379238, 0.042933, -0.12913, -0.065615, 0.119525, 0.119525, 0.119525, 0.169508, 0.169508, 0.134192, 0.133192, 0.133226, 0.154105, 0.154105, 0.154105, 0.143196, 0.143196, 0.143196, 0.133192, 0.134192]"
COc1cccc2nc(C)cc(Br)c12,"[-0.126195, -0.247263, 0.242276, -0.230785, -0.039303, -0.203383, 0.241765, -0.510136, 0.372749, -0.41142, -0.257317, 0.145487, -0.109253, -0.121428, 0.103229, 0.103229, 0.103229, 0.146296, 0.116359, 0.119989, 0.136067, 0.136067, 0.136067, 0.153678]"
CC(O)(C[NH3+])c1cc(Cl)ccc1Br,"[-0.448317, 0.347742, -0.611765, -0.044901, -0.421616, -0.007369, -0.197712, 0.161605, -0.138049, -0.151192, -0.11308, 0.060596, -0.109758, 0.135922, 0.135922, 0.135922, 0.411685, 0.121026, 0.121026, 0.391407, 0.391407, 0.391407, 0.15064, 0.150102, 0.137351]"
CCn1cc(S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)cn1,"[-0.351767, -0.009459, 0.20216, -0.037178, -0.256167, 1.244982, -0.645463, -0.645463, -0.562484, 0.116356, 0.006518, 0.095426, -0.360256, -0.360256, -0.15031, -0.100167, -0.15031, 0.006518, 0.095426, -0.360256, -0.360256, 0.034556, -0.377347, 0.119359, 0.119359, 0.119359, 0.102505, 0.102505, 0.18234, 0.3566, 0.044315, 0.105128, 0.105128, 0.105128, 0.105128, 0.105128, 0.105128, 0.107172, 0.106975, 0.107172, 0.044315, 0.105128, 0.105128, 0.105128, 0.105128, 0.105128, 0.105128, 0.151681]"
O=C(NO)/C=C/c1n(C)cc(/C=C(/C(=O)c2ccccc2)CC)c1,"[-0.720262, 0.54754, -0.23393, -0.462814, -0.292344, -0.045735, 0.088138, 0.048162, -0.230539, -0.099329, 0.035876, -0.163958, -0.042583, 0.454804, -0.564161, -0.045935, -0.096401, -0.095414, -0.071571, -0.095033, -0.091695, -0.092233, -0.326941, -0.260162, 0.340455, 0.437453, 0.129992, 0.11083, 0.121803, 0.138998, 0.122502, 0.133733, 0.117778, 0.115092, 0.116078, 0.114395, 0.116095, 0.106036, 0.087183, 0.08087, 0.099413, 0.108836, 0.109766, 0.149215]"
O=C(O[C@@H]([C@@H]1/C(=C/C(=O)OCC)NC1=O)C)c1ccc(O)cc1,"[-0.628746, 0.603332, -0.29959, 0.262196, -0.241588, 0.302823, -0.439988, 0.65447, -0.636495, -0.31047, 0.122098, -0.361286, -0.409985, 0.588113, -0.547493, -0.413398, -0.133076, -0.056026, -0.229557, 0.368007, -0.547063, -0.255079, -0.048832, 0.064817, 0.161106, 0.176701, 0.069162, 0.068422, 0.116259, 0.115827, 0.120228, 0.385262, 0.1328, 0.129226, 0.129503, 0.114699, 0.138287, 0.470284, 0.152712, 0.112335]"
O=C(Nc1nc(-c2ccco2)n[nH]1)c1scnc1C1CC1,"[-0.581793, 0.598693, -0.451431, 0.517409, -0.602305, 0.266153, 0.127439, -0.204118, -0.196849, 0.041477, -0.164694, -0.377466, -0.194159, -0.251981, 0.113522, 0.043582, -0.387502, 0.254397, -0.070284, -0.214001, -0.214001, 0.364244, 0.158245, 0.154148, 0.133496, 0.388819, 0.180934, 0.103478, 0.116137, 0.116137, 0.116137, 0.116137]"
[NH3+]CCC(OC1CCCc2ccccc21)C(F)(F)F,"[-0.43986, 0.058007, -0.219016, 0.011278, -0.33383, 0.170153, -0.183702, -0.108332, -0.170294, 0.069738, -0.16361, -0.107457, -0.115554, -0.138182, -0.013552, 0.722454, -0.249131, -0.249131, -0.249131, 0.396225, 0.396225, 0.396225, 0.097847, 0.097847, 0.116076, 0.116076, 0.120545, 0.069529, 0.083688, 0.083688, 0.070708, 0.070708, 0.087663, 0.087663, 0.10895, 0.102549, 0.105945, 0.100994]"
FC(c1ccccc1)C(=O)Nc1[nH]nc(C2CC2)c1,"[-0.175717, 0.09501, 0.025299, -0.14372, -0.090963, -0.102449, -0.093704, -0.145596, 0.539165, -0.628004, -0.419764, 0.327691, -0.177722, -0.449298, 0.212305, -0.056833, -0.229134, -0.222689, -0.419689, 0.103971, 0.112859, 0.108217, 0.105701, 0.110646, 0.123308, 0.39706, 0.370918, 0.098165, 0.114703, 0.107621, 0.115992, 0.112061, 0.174592]"
CC(=O)OC(C#N)c1ccccc1S(N)(=O)=O,"[-0.513408, 0.726907, -0.581215, -0.30791, 0.119776, 0.293969, -0.444262, 0.044577, -0.118346, -0.055931, -0.073477, -0.083228, -0.14792, 1.268706, -0.789768, -0.659894, -0.659894, 0.176731, 0.176731, 0.176731, 0.101066, 0.14356, 0.126809, 0.131351, 0.123435, 0.412452, 0.412452]"
Cn1c(C(=O)[O-])nc(Br)c1Cc1ccco1,"[-0.218515, 0.046782, 0.131903, 0.646957, -0.810173, -0.763497, -0.535471, 0.101353, -0.083099, 0.079636, -0.248426, 0.225217, -0.265176, -0.202686, 0.007426, -0.185529, 0.12606, 0.12606, 0.12606, 0.133775, 0.133775, 0.155087, 0.146992, 0.12549]"
CC1(Br)CCCN(C(=O)OC(C)(C)C)C1,"[-0.407601, 0.266156, -0.265278, -0.192594, -0.134291, -0.006864, -0.228321, 0.69396, -0.685009, -0.359923, 0.456394, -0.431059, -0.431059, -0.431059, -0.087953, 0.131876, 0.131876, 0.131876, 0.099708, 0.099708, 0.091719, 0.091719, 0.069326, 0.069326, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.102194, 0.102194]"
Cc1cc(C(F)(F)F)c2c(n1)sc1c(=O)cc(O)[nH]c21,"[-0.41595, 0.367789, -0.19793, -0.077323, 0.745244, -0.237805, -0.237805, -0.237805, -0.069943, 0.178101, -0.425535, 0.059542, -0.192468, 0.475249, -0.698232, -0.473653, 0.522261, -0.521817, -0.344212, 0.186612, 0.141264, 0.141264, 0.141264, 0.160989, 0.190377, 0.486906, 0.333619]"
s1c(-n2[nH]c3c4c(ncc3c2=O)cccc4)c(C([O-])=O)cc1C,"[-0.011786, 0.028409, -0.067801, -0.265633, 0.212265, -0.046714, 0.224963, -0.480842, 0.156841, -0.222131, 0.487094, -0.611197, -0.16848, -0.06, -0.09702, -0.107605, -0.120161, 0.721449, -0.797802, -0.811995, -0.221597, 0.124549, -0.362635, 0.355576, 0.107504, 0.122334, 0.114651, 0.118938, 0.131587, 0.149931, 0.130737, 0.138528, 0.128042]"
Cn1cnc2ncnc(Oc3ccc(Cl)cc3)c12,"[-0.24486, 0.084813, 0.169062, -0.571184, 0.348308, -0.51789, 0.294486, -0.505711, 0.416743, -0.237973, 0.239294, -0.179002, -0.139086, 0.142225, -0.149454, -0.139086, -0.179002, -0.106651, 0.136627, 0.136627, 0.136627, 0.16903, 0.100451, 0.154779, 0.143024, 0.143024, 0.154779]"
O=C(OC)[C@@H]1C(=O)C(C(=O)CCC)=C(N2CCCC2)CC1(C)C,"[-0.593858, 0.635906, -0.260736, -0.129649, -0.297893, 0.46696, -0.633388, -0.392491, 0.531325, -0.564605, -0.287305, -0.055495, -0.323746, 0.262081, -0.061228, -0.022575, -0.135615, -0.135615, -0.022575, -0.268541, 0.247254, -0.395643, -0.395643, 0.11436, 0.11436, 0.11436, 0.141417, 0.129446, 0.129446, 0.068771, 0.068771, 0.101449, 0.101449, 0.101449, 0.086186, 0.086186, 0.086964, 0.086964, 0.086964, 0.086964, 0.086186, 0.086186, 0.123873, 0.123873, 0.117908, 0.117908, 0.117908, 0.117908, 0.117908, 0.117908]"
CCOc1ncccc1C(=O)OC(c1ccccc1)c1ccccn1,"[-0.363451, 0.122232, -0.251702, 0.432871, -0.47624, 0.149658, -0.186353, -0.006047, -0.226961, 0.625296, -0.590384, -0.302783, 0.098879, 0.036956, -0.139382, -0.089274, -0.105619, -0.089274, -0.139382, 0.213602, -0.173083, -0.018329, -0.153074, 0.106498, -0.438736, 0.118078, 0.118078, 0.118078, 0.06577, 0.06577, 0.107433, 0.134179, 0.13281, 0.080619, 0.111338, 0.109209, 0.10882, 0.109209, 0.111338, 0.131463, 0.119359, 0.128837, 0.093696]"
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC1(Cl)Cl,"[-0.641915, 0.590797, -0.384279, 0.078526, -0.106876, -0.243811, 0.77865, -0.262823, -0.252264, -0.259337, 0.108817, -0.280073, 0.487692, -0.656375, -0.225046, -0.292871, 0.257199, -0.137161, -0.14722, 0.354911, 0.1748, 0.152092, 0.389147, 0.17834, 0.169541, 0.169541]"
Cc1cc(NC(=O)NCC(O)c2ccsc2)sn1,"[-0.401302, 0.371449, -0.372957, 0.223883, -0.421366, 0.696883, -0.665397, -0.445517, -0.026521, 0.208875, -0.625749, 0.017549, -0.169694, -0.193212, 0.087693, -0.237807, 0.102027, -0.580096, 0.137254, 0.137254, 0.137254, 0.166179, 0.384799, 0.341454, 0.084015, 0.084015, 0.050358, 0.448851, 0.137166, 0.161542, 0.161118]"
CCOC(=O)c1cccc2nc(C#N)n(CC#N)c12,"[-0.362474, 0.12341, -0.281421, 0.593997, -0.576599, -0.134738, -0.073678, -0.094626, -0.116351, 0.161007, -0.455419, 0.24951, 0.248925, -0.381716, -0.040363, -0.093103, 0.336454, -0.477022, 0.093598, 0.119499, 0.119499, 0.119499, 0.073025, 0.073025, 0.13423, 0.128876, 0.145245, 0.183854, 0.183854]"
Cn1c(Cl)cnc1COC(=O)C1CC1(Cl)Cl,"[-0.231978, -0.005917, 0.106095, -0.075919, -0.108833, -0.50931, 0.261898, -0.017384, -0.254236, 0.648187, -0.594583, -0.237151, -0.278717, 0.258776, -0.130387, -0.130387, 0.134473, 0.134473, 0.134473, 0.147203, 0.11852, 0.11852, 0.185639, 0.163273, 0.163273]"
COc1ccc(CC[NH2+]C2C3OCC(O3)C([NH3+])C2O)cc1,"[-0.129575, -0.255298, 0.256193, -0.230439, -0.13065, 0.071319, -0.19888, -0.005723, -0.197434, -0.02938, 0.299221, -0.364419, -0.002238, 0.115437, -0.359927, 0.06069, -0.466156, 0.158603, -0.604457, -0.13065, -0.230439, 0.105714, 0.105714, 0.105714, 0.130119, 0.116731, 0.103652, 0.103652, 0.112155, 0.112155, 0.356276, 0.356276, 0.128874, 0.099991, 0.095063, 0.095063, 0.117684, 0.109592, 0.404088, 0.404088, 0.404088, 0.110172, 0.450496, 0.116731, 0.130119]"
CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl,"[-0.564924, 1.214624, -0.638082, -0.638082, -0.148848, 0.06246, -0.02109, 0.253997, -0.068995, -0.34987, 0.253997, -0.068995, 0.06246, -0.02109, 0.224146, 0.224146, 0.224146]"
CS(=O)(=O)c1cn2cc(Br)ccc2n1,"[-0.555774, 1.241713, -0.698489, -0.698489, -0.021843, -0.104444, 0.057418, -0.047164, 0.058899, -0.100491, -0.105424, -0.16434, 0.301833, -0.499805, 0.218708, 0.218708, 0.218708, 0.190492, 0.178443, 0.147829, 0.163513]"
O=C1N[C]([N]/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C/c1ccc(C)cc1,"[-0.581671, 0.554426, -0.458673, 0.515729, -0.496616, -0.188527, 0.026656, 0.159916, -0.622035, 0.132243, -0.592955, 0.133899, -0.628333, 0.073462, -0.632143, -0.406342, 0.059404, -0.157749, 0.078113, -0.129444, -0.168103, 0.164455, -0.375292, -0.168103, -0.129444, 0.399365, 0.099297, 0.066034, 0.447257, 0.072407, 0.393642, 0.050689, 0.409864, 0.065692, 0.065692, 0.429395, 0.387697, 0.146523, 0.108935, 0.114518, 0.118889, 0.118889, 0.118889, 0.114518, 0.108935]"
O=c1[nH]c(C)c(CC)c(O[C@H]2C[C@@H](C)C[C@@H](C)C2)c1CO,"[-0.704615, 0.522123, -0.37176, 0.296534, -0.410607, -0.150482, -0.086081, -0.324456, 0.239638, -0.31711, 0.214813, -0.23785, 0.089061, -0.363837, -0.197848, 0.089061, -0.363837, -0.23785, -0.25208, 0.143716, -0.638869, 0.38402, 0.144232, 0.144232, 0.144232, 0.079743, 0.079743, 0.104075, 0.104075, 0.104075, 0.044802, 0.090464, 0.090464, 0.046286, 0.102845, 0.102845, 0.102845, 0.077167, 0.077167, 0.046286, 0.102845, 0.102845, 0.102845, 0.090464, 0.090464, 0.062092, 0.062092, 0.379097]"
S1C(=C/CCCC(=O)OC)/C(=N\O)[C@H](NC(=O)c2ccccc2)C1,"[-0.119998, -0.034638, -0.109343, -0.115841, -0.107016, -0.293758, 0.668163, -0.648085, -0.248308, -0.128986, 0.121362, -0.184162, -0.388867, 0.138142, -0.424964, 0.558597, -0.681769, -0.052483, -0.110887, -0.091088, -0.089015, -0.091088, -0.110887, -0.187141, 0.110127, 0.084756, 0.084756, 0.077613, 0.077613, 0.132391, 0.132391, 0.112517, 0.112517, 0.112517, 0.439404, 0.088824, 0.344835, 0.115494, 0.112878, 0.111642, 0.112878, 0.115494, 0.126706, 0.126706]"
O=C1CCN2c3ccccc3S(=O)c3cccc1c32,"[-0.586977, 0.50735, -0.284618, -0.011911, -0.133504, 0.171072, -0.184772, -0.055744, -0.112825, -0.080799, -0.143528, 0.587805, -0.712078, -0.149486, -0.047885, -0.121315, -0.047682, -0.141484, 0.179527, 0.139829, 0.139829, 0.105374, 0.105374, 0.132254, 0.117484, 0.121203, 0.123719, 0.133351, 0.130136, 0.120299]"
Clc1c[n+](Cc2c3ncccc3cc(C)c2)c(N)cc1,"[-0.109677, 0.071173, -0.012871, -0.028338, -0.081677, 0.005605, 0.136043, -0.345268, 0.111412, -0.151515, -0.07963, 0.038459, -0.205376, 0.16959, -0.374895, -0.193259, 0.429775, -0.622571, -0.233984, -0.054731, 0.161411, 0.140807, 0.142035, 0.086495, 0.12913, 0.124067, 0.126698, 0.123378, 0.121475, 0.123736, 0.136514, 0.411133, 0.36636, 0.179502, 0.158995]"
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)n1ccnc1,"[-0.39734, 0.295618, -0.448781, 0.191948, -0.257443, 0.232648, -0.407784, -0.385692, 1.193796, -0.640128, -0.640128, -0.248194, -0.214148, -0.179946, 0.55602, -0.490505, -0.089965, -0.099745, -0.020085, -0.480735, 0.143862, 0.136314, 0.136314, 0.136314, 0.137864, 0.137864, 0.137864, 0.15068, 0.15068, 0.15068, 0.117211, 0.117211, 0.117211, 0.158873, 0.158873, 0.163481, 0.134293, 0.144997]"
Cn1ncc(Cl)c1C(=O)N1CCC(O)(c2cccnc2F)CC1,"[-0.261383, 0.234667, -0.370852, -0.065116, 0.013991, -0.059254, -0.089672, 0.482518, -0.664184, -0.126573, -0.019153, -0.248868, 0.351045, -0.6395, -0.131932, -0.044157, -0.16267, 0.132264, -0.502114, 0.428557, -0.171353, -0.248868, -0.019153, 0.137118, 0.137118, 0.137118, 0.162346, 0.088247, 0.088247, 0.11579, 0.11579, 0.427109, 0.128775, 0.134928, 0.101101, 0.11579, 0.11579, 0.088247, 0.088247]"
CCC(Sc1ccccc1)C(=O)Nc1nc2ccc(F)cn2n1,"[-0.332004, -0.080874, -0.131486, -0.188397, 0.07085, -0.128691, -0.09233, -0.087086, -0.09233, -0.128691, 0.600354, -0.596604, -0.441653, 0.522135, -0.610627, 0.284043, -0.157702, -0.182836, 0.245425, -0.145559, -0.153833, 0.211095, -0.506859, 0.104187, 0.104187, 0.104187, 0.085893, 0.085893, 0.135889, 0.118338, 0.113425, 0.107977, 0.113425, 0.118338, 0.394593, 0.163886, 0.173838, 0.199603]"
Cc1cccc(N2Cc3nc(=O)n(CC(C)C)n3C2=O)c1,"[-0.376825, 0.182232, -0.189071, -0.070811, -0.215337, 0.208131, -0.191453, -0.13912, 0.41897, -0.578163, 0.633321, -0.593533, -0.079957, -0.077322, 0.105237, -0.364362, -0.364362, -0.179498, 0.591192, -0.540382, -0.270839, 0.120933, 0.120933, 0.120933, 0.112524, 0.111137, 0.123028, 0.180863, 0.180863, 0.096643, 0.096643, 0.052187, 0.105797, 0.105797, 0.105797, 0.105797, 0.105797, 0.105797, 0.140481]"
CCC(O)c1sc(-c2ccccc2OC)nc1C,"[-0.326327, -0.156778, 0.251503, -0.627119, -0.128616, 0.021286, 0.188126, -0.092484, -0.0957, -0.140916, -0.057074, -0.241142, 0.238389, -0.22341, -0.127318, -0.489647, 0.232587, -0.379246, 0.107885, 0.107885, 0.107885, 0.089221, 0.089221, 0.046712, 0.426168, 0.115002, 0.112341, 0.114007, 0.132964, 0.107116, 0.107116, 0.107116, 0.127748, 0.127748, 0.127748]"
O=C([O-])CN1S(=O)(=O)c2ccccc2S1(=O)=O,"[-0.806984, 0.721455, -0.810681, -0.126, -0.441313, 1.165351, -0.570858, -0.570858, -0.106171, -0.065045, -0.053101, -0.053101, -0.065045, -0.106171, 1.165351, -0.570858, -0.570858, 0.123559, 0.123559, 0.167382, 0.141503, 0.141503, 0.167382]"
CSC1=NN2C(=[NH+]C(C)=C(C(=O)Nc3ccccc3)C2C(C)C)N1,"[-0.349637, 0.017839, 0.260399, -0.330193, 0.033747, 0.457353, -0.390269, 0.294921, -0.418737, -0.289391, 0.57403, -0.61058, -0.405012, 0.245308, -0.202904, -0.08111, -0.124509, -0.08111, -0.202904, 0.077984, 0.074367, -0.362349, -0.362349, -0.342644, 0.158126, 0.158126, 0.158126, 0.417154, 0.152569, 0.152569, 0.152569, 0.334434, 0.129562, 0.107443, 0.106869, 0.107443, 0.129562, 0.097842, 0.062135, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.425848]"
O=C(NCc1ccco1)N1CC=C(C(F)(F)F)CC1,"[-0.72321, 0.64441, -0.465115, -0.027409, 0.180114, -0.255045, -0.205594, 0.005185, -0.162492, -0.219358, -0.003194, -0.096233, -0.150002, 0.756591, -0.258036, -0.259838, -0.259622, -0.157347, -0.009037, 0.312408, 0.106771, 0.081292, 0.162716, 0.14747, 0.133525, 0.089069, 0.10142, 0.138585, 0.10742, 0.103372, 0.07749, 0.103698]"
Clc1ccc(Cc2nc(C3CCC[NH2+]3)n[nH]2)cc1Br,"[-0.115515, 0.100758, -0.133385, -0.133021, 0.120884, -0.263925, 0.377931, -0.579473, 0.279463, 0.09685, -0.171081, -0.14579, 0.008181, -0.204003, -0.37028, -0.157022, -0.176707, 0.053511, -0.105856, 0.143056, 0.133834, 0.139952, 0.139952, 0.128578, 0.101994, 0.101994, 0.095966, 0.095966, 0.105237, 0.105237, 0.357544, 0.357544, 0.363935, 0.147687]"
COc1ccc2c(C)c(CCC(=O)NC(C)C(N)=O)c(=O)oc2c1,"[-0.130749, -0.223942, 0.301892, -0.247274, -0.064364, -0.123044, 0.182225, -0.382852, -0.156373, -0.122569, -0.270844, 0.614968, -0.674134, -0.429693, 0.085758, -0.372371, 0.611128, -0.690994, -0.719536, 0.583735, -0.643818, -0.268869, 0.281515, -0.340016, 0.109743, 0.109743, 0.109743, 0.135471, 0.126431, 0.141749, 0.141749, 0.141749, 0.088356, 0.088356, 0.127732, 0.127732, 0.335827, 0.091696, 0.123392, 0.123392, 0.123392, 0.393122, 0.393122, 0.167726]"
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]"
O=C([O-])C1C2CCC(O2)C1C(=O)n1cc(Cl)cn1,"[-0.855394, 0.699978, -0.780106, -0.184245, 0.193675, -0.193888, -0.198388, 0.168297, -0.382451, -0.193873, 0.551421, -0.519091, 0.054186, -0.108837, 0.04851, -0.082933, -0.016833, -0.353593, 0.106423, 0.081336, 0.096252, 0.096252, 0.097192, 0.097192, 0.076765, 0.15664, 0.1781, 0.167414]"
CCC(C)n1c(=O)n(C)c(=O)c2c1nc(N)n2CC,"[-0.322019, -0.136271, 0.195163, -0.391749, -0.200727, 0.59101, -0.639184, -0.180407, -0.201741, 0.481688, -0.646733, -0.200793, 0.295596, -0.632488, 0.525519, -0.696928, -0.084867, 0.035751, -0.355798, 0.103136, 0.103136, 0.103136, 0.0813, 0.0813, 0.06306, 0.120751, 0.120751, 0.120751, 0.119974, 0.119974, 0.119974, 0.393303, 0.393303, 0.088419, 0.088419, 0.114764, 0.114764, 0.114764]"
CC1CC1n1c(SCC(=O)[O-])nnc1C1CC1,"[-0.342826, 0.020066, -0.295774, 0.047406, -0.092999, 0.225624, -0.022633, -0.292105, 0.762475, -0.820397, -0.820646, -0.404314, -0.411657, 0.295853, -0.094219, -0.209406, -0.209406, 0.111171, 0.111171, 0.111171, 0.090541, 0.133755, 0.133755, 0.100545, 0.136727, 0.136727, 0.116886, 0.120627, 0.120627, 0.120627, 0.120627]"
Cc1cc(C)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2[o+]1,"[-0.456918, 0.452944, -0.312383, 0.348609, -0.413408, -0.269441, 0.557339, -0.507274, -0.259971, 0.171151, -0.166865, -0.080565, -0.090345, -0.080565, -0.166865, 0.637212, -0.5524, -0.228098, 0.166152, -0.159988, -0.075001, -0.090345, -0.075001, -0.159988, 0.431622, -0.152674, 0.178624, 0.178624, 0.178624, 0.216184, 0.164322, 0.164322, 0.164322, 0.143148, 0.118355, 0.116408, 0.118355, 0.143148, 0.147754, 0.118355, 0.116408, 0.118355, 0.147754]"
Cc1cc(=O)n2nc(-n3cnc(C#N)n3)sc2n1,"[-0.416436, 0.402073, -0.399097, 0.547634, -0.631756, 0.017194, -0.25488, 0.21819, 0.128242, 0.171447, -0.418202, 0.293833, 0.273226, -0.38105, -0.284379, 0.108708, 0.280462, -0.475525, 0.146913, 0.146913, 0.146913, 0.181384, 0.198193]"
Cc1ccc(O)c(S(=O)(=O)N2CC(C(N)=O)Cc3ccccc32)c1,"[-0.372783, 0.134713, -0.076924, -0.237377, 0.359415, -0.512318, -0.259083, 1.178605, -0.654332, -0.619371, -0.334482, -0.033086, -0.137996, 0.646245, -0.709165, -0.714271, -0.178289, 0.047904, -0.139668, -0.107885, -0.090175, -0.169138, 0.118534, -0.119159, 0.122932, 0.120988, 0.120774, 0.12713, 0.162022, 0.464205, 0.110345, 0.099747, 0.101382, 0.402381, 0.383962, 0.103398, 0.092201, 0.115692, 0.107094, 0.10987, 0.113758, 0.122206]"
CC(C)Oc1nccc2c1C(=O)CC1(CC[NH2+]CC1)O2,"[-0.401525, 0.297913, -0.401525, -0.25812, 0.464738, -0.506693, 0.168824, -0.316655, 0.345867, -0.333396, 0.525638, -0.579359, -0.37448, 0.320953, -0.257383, 0.011438, -0.19015, 0.011438, -0.257383, -0.276073, 0.121623, 0.121623, 0.121623, 0.039042, 0.121623, 0.121623, 0.121623, 0.101383, 0.160754, 0.152353, 0.152353, 0.124102, 0.124102, 0.109009, 0.109009, 0.368936, 0.368936, 0.109009, 0.109009, 0.124102, 0.124102]"
CNS(=O)(=O)NC1(C(=O)OC)CCCCC1,"[-0.149056, -0.496123, 1.331908, -0.654129, -0.654129, -0.612096, 0.173069, 0.565555, -0.576192, -0.214482, -0.13446, -0.203379, -0.118911, -0.128059, -0.118911, -0.203379, 0.105029, 0.105029, 0.105029, 0.372136, 0.362229, 0.116863, 0.116863, 0.116863, 0.08863, 0.08863, 0.073637, 0.073637, 0.071832, 0.071832, 0.073637, 0.073637, 0.08863, 0.08863]"
S(P(=O)(OCC)N1OCCC1=O)C(CC)C,"[-0.269497, 1.084078, -0.678498, -0.40701, 0.155018, -0.35623, -0.272429, -0.168107, 0.06418, -0.285232, 0.542086, -0.462778, 0.131039, -0.104281, -0.321764, -0.368143, 0.054824, 0.058987, 0.121709, 0.116243, 0.097758, 0.071073, 0.060958, 0.127564, 0.131732, 0.068601, 0.079654, 0.076538, 0.099175, 0.104758, 0.097915, 0.102924, 0.129766, 0.117389]"
COC(=O)c1c(OC)cc(OC)c(C(=O)OC)c1OC,"[-0.129068, -0.255096, 0.650586, -0.591697, -0.332213, 0.311646, -0.200446, -0.125591, -0.388408, 0.312918, -0.199637, -0.131394, -0.333171, 0.652921, -0.599142, -0.244926, -0.131378, 0.271099, -0.260281, -0.12054, 0.116681, 0.116681, 0.116681, 0.113562, 0.113562, 0.113562, 0.157348, 0.113562, 0.113562, 0.113562, 0.116681, 0.116681, 0.116681, 0.101672, 0.101672, 0.101672]"
CC(C)(C)OC(=O)N1CC2(C1)CC(O)(C(F)(F)F)C2,"[-0.433082, 0.45589, -0.433082, -0.433082, -0.352817, 0.705728, -0.680061, -0.277096, -0.074613, 0.163321, -0.074613, -0.290218, 0.197927, -0.635881, 0.703543, -0.246971, -0.246971, -0.246971, -0.290218, 0.126462, 0.126462, 0.126462, 0.126462, 0.126462, 0.126462, 0.126462, 0.126462, 0.126462, 0.093837, 0.093837, 0.093837, 0.093837, 0.125399, 0.125399, 0.474166, 0.125399, 0.125399]"
C[NH+]1CCC(Cn2ccnc2-c2ccc3occc3c2)([NH+](C)C)CC1,"[-0.249111, 0.032975, -0.034606, -0.267726, 0.198527, -0.135804, 0.002712, -0.118448, -0.030693, -0.552262, 0.239794, -0.027367, -0.120707, -0.183447, 0.202733, -0.188502, 0.05865, -0.2559, 0.023734, -0.150337, 0.022488, -0.233896, -0.233896, -0.267726, -0.034606, 0.144417, 0.144417, 0.144417, 0.343981, 0.129838, 0.129838, 0.143386, 0.143386, 0.134884, 0.134884, 0.160652, 0.126091, 0.120661, 0.149156, 0.142173, 0.166558, 0.143455, 0.322025, 0.138792, 0.138792, 0.138792, 0.138792, 0.138792, 0.138792, 0.143386, 0.143386, 0.129838, 0.129838]"
CC[NH+](Cc1ccccc1)C(C#N)c1ccc2c(c1)OCO2,"[-0.35682, -0.004152, -0.030967, -0.101133, 0.069365, -0.141836, -0.090957, -0.094027, -0.090957, -0.141836, 0.017394, 0.303378, -0.438203, 0.021464, -0.140001, -0.185976, 0.172041, 0.169129, -0.234763, -0.26877, 0.218586, -0.262622, 0.123557, 0.123557, 0.123557, 0.117139, 0.117139, 0.322025, 0.136151, 0.136151, 0.127434, 0.10966, 0.110523, 0.10966, 0.127434, 0.187799, 0.128186, 0.15171, 0.1688, 0.09559, 0.09559]"
Cc1c(C(=O)NCc2ccc(F)cc2)c(C)n2cnnc(O)c12,"[-0.354977, 0.085509, -0.236613, 0.592634, -0.671003, -0.393681, -0.002289, 0.047957, -0.111592, -0.231591, 0.291988, -0.173472, -0.231591, -0.111592, 0.183205, -0.390075, -0.00945, 0.133621, -0.31172, -0.446222, 0.446155, -0.486432, -0.072395, 0.123182, 0.123182, 0.123182, 0.347434, 0.088017, 0.088017, 0.115547, 0.145155, 0.145155, 0.115547, 0.139261, 0.139261, 0.139261, 0.144788, 0.476639]"
CC1=NC2(CCC3CN(S(=O)(=O)CC(C)C)CC23)C(=O)N1C,"[-0.437953, 0.438861, -0.589888, 0.13747, -0.17618, -0.158351, 0.019117, -0.040722, -0.327895, 1.212114, -0.663037, -0.655992, -0.373093, 0.164911, -0.363444, -0.376997, -0.016982, -0.049324, 0.473637, -0.585269, -0.138401, -0.207717, 0.159254, 0.159254, 0.159254, 0.101249, 0.101249, 0.084429, 0.084429, 0.06683, 0.075307, 0.075307, 0.1689, 0.1689, 0.051945, 0.111639, 0.111639, 0.111639, 0.111639, 0.111639, 0.111639, 0.068363, 0.068363, 0.084059, 0.122736, 0.122736, 0.122736]"
[O-]C(=O)C1=CC(C)(C)c2c(ccc3c2OCC3)C1=O,"[-0.818612, 0.723106, -0.81928, -0.207611, -0.054665, 0.206943, -0.382843, -0.380357, -0.057702, -0.082964, -0.11857, -0.136845, 0.031418, 0.165675, -0.254248, 0.071132, -0.192151, 0.457592, -0.586603, 0.129799, 0.120144, 0.117855, 0.115985, 0.121504, 0.118077, 0.116426, 0.103392, 0.124113, 0.072874, 0.079046, 0.109502, 0.107868]"
Cc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1,"[-0.382254, 0.221401, -0.231677, 0.205685, -0.397784, -0.28059, 1.15488, -0.5486, -0.5486, -0.0729, 0.16243, -0.474506, 0.177789, -0.34122, 0.205685, -0.397784, -0.231677, 0.129975, 0.129975, 0.129975, 0.135548, 0.132832, 0.132832, 0.132832, 0.166027, 0.15568, 0.132832, 0.132832, 0.132832, 0.135548]"
Cc1ccc2c(NC(CO)C(=O)[O-])nccc2c1N,"[-0.360659, 0.07707, -0.159585, -0.143683, -0.066731, 0.375672, -0.409357, -0.019227, 0.101757, -0.6141, 0.685968, -0.840261, -0.811642, -0.514506, 0.079914, -0.245159, 0.018467, 0.174177, -0.733232, 0.114583, 0.114583, 0.114583, 0.113965, 0.121262, 0.303699, 0.062483, 0.069563, 0.069563, 0.436778, 0.086162, 0.125333, 0.336281, 0.336281]"
Cc1ccc(C)c(NC(=O)Cn2c(N)nc(C(C)C)cc2=O)c1,"[-0.371642, 0.164221, -0.18238, -0.150386, 0.054492, -0.363655, 0.178599, -0.406959, 0.575827, -0.61814, -0.178648, -0.199011, 0.577053, -0.67042, -0.636132, 0.333944, 0.05825, -0.352065, -0.352065, -0.444086, 0.558206, -0.690742, -0.260588, 0.1182, 0.1182, 0.1182, 0.109357, 0.108272, 0.121633, 0.121633, 0.121633, 0.347398, 0.156855, 0.156855, 0.39141, 0.39141, 0.062006, 0.109403, 0.109403, 0.109403, 0.109403, 0.109403, 0.109403, 0.15365, 0.123198]"
CCC(C)Oc1ccccc1-c1cc(C#N)c(=O)n(C)n1,"[-0.311938, -0.158865, 0.263836, -0.413926, -0.296254, 0.253345, -0.230854, -0.063648, -0.138009, -0.104636, -0.103871, 0.18048, -0.076691, -0.067723, 0.335384, -0.467255, 0.443961, -0.636302, 0.142927, -0.258021, -0.251837, 0.102186, 0.102186, 0.102186, 0.084163, 0.084163, 0.047703, 0.126409, 0.126409, 0.126409, 0.127384, 0.113225, 0.11035, 0.111392, 0.175655, 0.140027, 0.140027, 0.140027]"
[O-]C(=O)[C@H]1C[C@@]2(O)[C@@](C)(CC1)CCC[C@@H]2OC=O,"[-0.863839, 0.717572, -0.826682, -0.104381, -0.209653, 0.25169, -0.629025, 0.109384, -0.396053, -0.168346, -0.134362, -0.178657, -0.114814, -0.194709, 0.110383, -0.239476, 0.497472, -0.579572, 0.069871, 0.089846, 0.092165, 0.410051, 0.101417, 0.113277, 0.112255, 0.078601, 0.076803, 0.077502, 0.06792, 0.08076, 0.07834, 0.074157, 0.078566, 0.088862, 0.097549, 0.060475, 0.104651]"
CS(=O)(=O)N1CC[NH+](C2COCCC2[NH3+])CC1,"[-0.565434, 1.280558, -0.667999, -0.667999, -0.336988, -0.037553, -0.076478, -0.023837, 0.001501, 0.001501, -0.314572, 0.060227, -0.242637, 0.139399, -0.465017, -0.076478, -0.037553, 0.22163, 0.22163, 0.22163, 0.104499, 0.104499, 0.143617, 0.143617, 0.329426, 0.13602, 0.096442, 0.096442, 0.072433, 0.072433, 0.119046, 0.119046, 0.136162, 0.398184, 0.398184, 0.398184, 0.143617, 0.143617, 0.104499, 0.104499]"
COC(=O)C1CC=C(COC(=O)C2=c3ccccc3=NC2)O1,"[-0.128486, -0.252278, 0.581602, -0.586806, 0.075205, -0.145393, -0.282021, 0.210093, 0.000437, -0.261495, 0.598986, -0.595508, -0.109662, 0.045862, -0.12731, -0.060005, -0.05148, -0.173462, 0.254775, -0.464555, -0.052536, -0.308439, 0.115658, 0.115658, 0.115658, 0.112338, 0.105929, 0.105929, 0.151613, 0.109448, 0.109448, 0.117512, 0.120645, 0.125244, 0.132388, 0.147503, 0.147503]"
COc1ccc(OC)c(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)c1,"[-0.127529, -0.255693, 0.252242, -0.200846, -0.195948, 0.166662, -0.216025, -0.130377, 0.098692, -0.214399, 0.313537, -0.24727, 0.069882, -0.120491, -0.226971, 0.33515, -0.568226, -0.244325, -0.114569, -0.404196, -0.254055, 0.621982, -0.711891, -0.263429, 0.103447, 0.103447, 0.103447, 0.136039, 0.136282, 0.10671, 0.10671, 0.10671, 0.126008, 0.126008, 0.109012, 0.133861, 0.455122, 0.133861, 0.109012, 0.389668, 0.152746]"
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]"
O=c1[nH]nc(-c2ccccc2)c2c1[nH]c1ccccc21,"[-0.704529, 0.47137, -0.194435, -0.311101, 0.157944, 0.033341, -0.13267, -0.090729, -0.099182, -0.090729, -0.13267, -0.094047, 0.042875, -0.273887, 0.187044, -0.192676, -0.079802, -0.12589, -0.112445, -0.027824, 0.381201, 0.114544, 0.111055, 0.109165, 0.111055, 0.114544, 0.371052, 0.13446, 0.108769, 0.110607, 0.103587]"
Fc1cccnc1OCC1Cn2cncc2C[NH+](C2CCCC2)C1,"[-0.134648, 0.139333, -0.141393, -0.152449, 0.108004, -0.476536, 0.301197, -0.24892, 0.029232, -0.040462, -0.080439, 0.000401, 0.097973, -0.536187, -0.073172, 0.059973, -0.10343, -0.041504, 0.139622, -0.192421, -0.117244, -0.117244, -0.192421, -0.083886, 0.161871, 0.134333, 0.097069, 0.097753, 0.097753, 0.105217, 0.116972, 0.116972, 0.152853, 0.142648, 0.148846, 0.148846, 0.320661, 0.083772, 0.098285, 0.098285, 0.07245, 0.07245, 0.07245, 0.07245, 0.098285, 0.098285, 0.12406, 0.12406]"
SC1=NC(=C(c2ccccc2)c2ccccc2)C(=O)N1,"[-0.172056, 0.391648, -0.561034, 0.024045, 0.038595, 0.057556, -0.135163, -0.093975, -0.098519, -0.093975, -0.135163, 0.057556, -0.135163, -0.093975, -0.098519, -0.093975, -0.135163, 0.554708, -0.598314, -0.434448, 0.24135, 0.114454, 0.109711, 0.109132, 0.109711, 0.114454, 0.114454, 0.109711, 0.109132, 0.109711, 0.114454, 0.399057]"
S(=O)(=O)(N(CP([O-])(=O)CN(S(=O)(=O)C)C)C)C,"[1.181811, -0.582967, -0.602248, -0.221374, -0.264216, 1.076671, -0.799277, -0.799574, -0.264583, -0.2206, 1.184792, -0.583269, -0.601991, -0.511456, -0.196844, -0.199712, -0.511081, 0.075462, 0.104359, 0.102693, 0.074701, 0.169079, 0.158508, 0.15848, 0.118326, 0.104913, 0.068172, 0.068726, 0.119711, 0.106129, 0.168438, 0.159615, 0.158608]"
Nc1c(Cl)ccc2c(NC(CO)C(=O)[O-])nccc12,"[-0.677711, 0.192663, 0.021839, -0.125541, -0.148125, -0.154298, -0.060802, 0.372137, -0.385236, -0.022886, 0.098023, -0.639371, 0.675496, -0.766117, -0.772812, -0.507215, 0.086971, -0.249348, 0.024973, 0.349513, 0.349513, 0.130129, 0.125156, 0.290913, 0.075677, 0.062196, 0.062196, 0.375123, 0.086223, 0.130721]"
O=C(OCC(=O)/C=C/c1cc(OC)c(O)cc1)/C=C/c1ccccc1,"[-0.631525, 0.64731, -0.282535, -0.068001, 0.494144, -0.584776, -0.286308, -0.002459, 0.064276, -0.243146, 0.143906, -0.238213, -0.120395, 0.232086, -0.502854, -0.231268, -0.123692, -0.30158, -0.013108, 0.077137, -0.128095, -0.095258, -0.08861, -0.097769, -0.133158, 0.131628, 0.129987, 0.137863, 0.11227, 0.139251, 0.098704, 0.094477, 0.099402, 0.461901, 0.150706, 0.113568, 0.153614, 0.115336, 0.118348, 0.112532, 0.111851, 0.112644, 0.119808]"
CC[NH+]1CC2C3(CCN(C(=O)COC)CC3)CCC2(C(=O)NC)C1,"[-0.364753, 0.013714, 0.000802, -0.060712, -0.077531, 0.130472, -0.218245, -0.036218, -0.167143, 0.491699, -0.64653, -0.085098, -0.28366, -0.132166, -0.016894, -0.215108, -0.182588, -0.170913, 0.003631, 0.51732, -0.688365, -0.358745, -0.169298, -0.094202, 0.120954, 0.134047, 0.126254, 0.110251, 0.094046, 0.344936, 0.11163, 0.121196, 0.076692, 0.107004, 0.09248, 0.095447, 0.085872, 0.102168, 0.127281, 0.109336, 0.086903, 0.092784, 0.085609, 0.08071, 0.093229, 0.097257, 0.088915, 0.090362, 0.096415, 0.0918, 0.364841, 0.096928, 0.11861, 0.113419, 0.106077, 0.147076]"
s1c([C@H]2SC(=O)N[C@@H]2C(=O)NCCO[N+]([O-])=O)ccc1,"[0.048964, -0.012877, -0.025119, -0.146351, 0.536793, -0.63753, -0.401941, 0.012279, 0.538404, -0.639568, -0.38629, 0.009373, 0.001952, -0.202568, 0.724114, -0.398999, -0.377912, -0.160732, -0.119124, -0.186938, 0.138663, 0.38141, 0.129484, 0.350042, 0.096634, 0.096634, 0.100616, 0.100616, 0.137697, 0.128373, 0.163899]"
[O-][N+](=O)NC1=NC[NH+](Cc2occc2)CN1Cc1occc1,"[-0.418446, 0.733661, -0.447725, -0.376407, 0.449381, -0.48536, 0.096154, -0.054644, -0.132945, 0.166085, -0.169333, 0.034147, -0.203994, -0.228698, 0.02639, -0.214872, -0.111185, 0.168988, -0.171044, 0.018277, -0.188177, -0.231355, 0.396122, 0.124433, 0.144141, 0.244158, 0.17091, 0.163556, 0.132335, 0.151463, 0.171235, 0.167472, 0.154048, 0.141251, 0.122949, 0.131337, 0.154922, 0.170769]"
O=C([O-])c1cnn2c(Cl)c(CC(F)(F)F)c(Cl)nc12,"[-0.8284, 0.728932, -0.830753, -0.254377, 0.064519, -0.370048, 0.088746, 0.188659, -0.005762, -0.041555, -0.38307, 0.80811, -0.261753, -0.261753, -0.261753, 0.296883, -0.063373, -0.440585, 0.306873, 0.146652, 0.186905, 0.186905]"
s1c([C@H]2N(O)C(=O)c3c(cccc3)N2)c(C)cc1,"[0.049686, -0.135734, 0.222188, -0.073353, -0.466005, 0.493681, -0.630141, -0.190502, 0.261303, -0.21506, -0.044042, -0.152919, -0.06134, -0.429173, 0.123056, -0.362933, -0.187436, -0.183028, 0.064561, 0.440313, 0.135047, 0.110676, 0.111666, 0.108357, 0.346998, 0.122079, 0.122079, 0.122079, 0.135875, 0.162023]"
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)(CCCNC(=O)C1(C#N)CCCCC1)C1OCCO1,"[-0.379105, 0.128157, -0.379105, -0.173963, -0.14655, 0.046442, -0.402311, 0.534118, -0.645048, -0.009553, 0.332616, -0.514896, -0.162723, -0.123948, -0.126661, -0.123948, -0.162723, 0.314722, -0.364675, 0.046525, 0.046525, -0.364675, 0.111221, 0.111221, 0.111221, 0.111221, 0.111221, 0.111221, 0.073829, 0.073829, 0.084931, 0.084931, 0.07094, 0.07094, 0.341016, 0.098204, 0.098204, 0.078101, 0.078101, 0.073095, 0.073095, 0.078101, 0.078101, 0.098204, 0.098204, 0.028332, 0.070824, 0.070824, 0.070824, 0.070824]"
CN(CC1CCOC1)c1nccnc1N(C)CC1CCOC1,"[-0.219289, -0.13842, -0.064448, -0.005409, -0.192385, 0.08275, -0.378658, 0.041531, 0.232627, -0.398557, 0.017888, 0.017888, -0.398557, 0.232627, -0.13842, -0.219289, -0.064448, -0.005409, -0.192385, 0.08275, -0.378658, 0.041531, 0.10189, 0.10189, 0.10189, 0.069382, 0.069382, 0.069882, 0.089729, 0.089729, 0.054983, 0.054983, 0.059014, 0.059014, 0.1006, 0.1006, 0.10189, 0.10189, 0.10189, 0.069382, 0.069382, 0.069882, 0.089729, 0.089729, 0.054983, 0.054983, 0.059014, 0.059014]"
S=C(NC(=O)CCC(=O)Nc1c(C)cccc1C)N,"[-0.790262, 0.571048, -0.442902, 0.646511, -0.582762, -0.264789, -0.256574, 0.608256, -0.676073, -0.418767, 0.093773, 0.087112, -0.365536, -0.176641, -0.092051, -0.175445, 0.085631, -0.365679, -0.592115, 0.375921, 0.146147, 0.129628, 0.126701, 0.127292, 0.354026, 0.115643, 0.122617, 0.119682, 0.112673, 0.107317, 0.111632, 0.123046, 0.118069, 0.122248, 0.39686, 0.397766]"
O=c1c2[nH]c3ccccc3sc=2c(=O)n1-c1ccccc1,"[-0.464546, 0.490011, 0.1202, -0.279881, 0.184117, -0.183835, -0.089297, -0.0993, -0.128937, -0.023889, -0.004583, -0.266333, 0.525537, -0.50746, -0.266992, 0.220651, -0.201631, -0.079795, -0.124623, -0.079795, -0.201631, 0.374874, 0.151795, 0.117565, 0.119815, 0.134363, 0.122741, 0.106886, 0.104344, 0.106886, 0.122741]"
Nc1ccccc1COc1cccc2scnc12,"[-0.715478, 0.252062, -0.23475, -0.08849, -0.161604, -0.130494, -0.067372, 0.052054, -0.284619, 0.197345, -0.217557, -0.064587, -0.157494, 0.000753, 0.015667, 0.042726, -0.34036, 0.067637, 0.347324, 0.347324, 0.124943, 0.103675, 0.105876, 0.100309, 0.076043, 0.076043, 0.137068, 0.114743, 0.129924, 0.171292]"
Cc1nnc(C2(C)CC[NH2+]CC2)n1C1CCCCC1,"[-0.426356, 0.366622, -0.454422, -0.391177, 0.240806, 0.125827, -0.395496, -0.208673, 0.00182, -0.18859, 0.00182, -0.208673, -0.130964, 0.13103, -0.188884, -0.115945, -0.126817, -0.115945, -0.188884, 0.15348, 0.15348, 0.15348, 0.12589, 0.12589, 0.12589, 0.104408, 0.104408, 0.108855, 0.108855, 0.368908, 0.368908, 0.108855, 0.108855, 0.104408, 0.104408, 0.059074, 0.087122, 0.087122, 0.073584, 0.073584, 0.071011, 0.071011, 0.073584, 0.073584, 0.087122, 0.087122]"
CC1COc2c(F)cc(N3CC[NH2+]CC3)cc2NC1=O,"[-0.342333, -0.09053, 0.045918, -0.268305, 0.004286, 0.227764, -0.146342, -0.362838, 0.214676, -0.178567, -0.057305, -0.023813, -0.190763, -0.023813, -0.057305, -0.336834, 0.172359, -0.397283, 0.578124, -0.671162, 0.114174, 0.114174, 0.114174, 0.120065, 0.089445, 0.089445, 0.147678, 0.096485, 0.096485, 0.115734, 0.115734, 0.373523, 0.373523, 0.115734, 0.115734, 0.096485, 0.096485, 0.153065, 0.365929]"
S(c1nc2c(cn1)c(C#N)c1n(c3c(n1C)cccc3)c2=O)C,"[-0.050123, 0.344936, -0.435061, 0.086095, 0.008257, 0.138195, -0.368709, -0.184371, 0.334637, -0.541267, 0.254136, -0.145231, 0.111592, 0.092872, -0.006663, -0.228462, -0.169738, -0.08096, -0.100771, -0.150776, 0.489925, -0.561957, -0.349613, 0.122443, 0.140828, 0.140828, 0.140828, 0.142187, 0.121733, 0.119469, 0.136552, 0.149396, 0.149396, 0.149396]"
Cc1nn(C(c2cnn(C)c2)C(C)[NH3+])c(C)c1Cl,"[-0.380311, 0.21235, -0.470134, 0.087103, 0.019185, -0.07939, -0.026629, -0.432178, 0.244406, -0.262627, -0.128739, 0.198747, -0.410525, -0.468757, 0.141298, -0.386827, -0.104952, -0.079915, 0.133386, 0.133386, 0.133386, 0.117382, 0.145404, 0.13428, 0.13428, 0.13428, 0.171919, 0.084816, 0.138166, 0.138166, 0.138166, 0.394801, 0.394801, 0.394801, 0.135491, 0.135491, 0.135491]"
S1(=O)(=O)N(c2ccccc2)[C@@H](CC(=O)OCC)c2c1ccc(F)c2,"[1.18899, -0.634185, -0.634185, -0.350813, 0.20149, -0.187313, -0.07742, -0.116318, -0.07742, -0.187313, 0.116123, -0.351588, 0.657821, -0.592075, -0.301432, 0.122719, -0.364492, 0.089585, -0.175864, -0.025056, -0.224377, 0.334547, -0.153362, -0.250743, 0.130293, 0.112888, 0.109978, 0.112888, 0.130293, 0.09498, 0.159068, 0.159068, 0.070706, 0.070706, 0.119039, 0.119039, 0.119039, 0.150469, 0.172518, 0.161712]"
O=C1CC(c2ccoc2Br)[NH2+]CCN1,"[-0.740428, 0.615628, -0.346615, 0.155044, -0.082234, -0.233749, 0.037433, -0.150144, 0.140097, -0.037612, -0.236951, -0.03148, -0.008185, -0.411897, 0.152007, 0.152007, 0.13275, 0.181317, 0.144522, 0.361276, 0.361276, 0.130301, 0.130301, 0.106981, 0.106981, 0.371373]"
O=C(NCCN1C(=O)C2C(C1=O)CC=CC2)C1=CC(C)(C)[NH2+]C1(C)C,"[-0.64038, 0.562279, -0.385856, 0.004613, -0.040551, -0.220545, 0.544761, -0.573716, -0.130979, -0.125999, 0.544792, -0.567688, -0.128556, -0.124696, -0.125652, -0.12532, -0.131721, -0.179755, 0.370811, -0.424462, -0.424071, -0.342735, 0.354865, -0.424108, -0.428128, 0.348366, 0.08241, 0.099721, 0.094123, 0.103742, 0.133109, 0.129572, 0.094662, 0.095637, 0.10374, 0.10333, 0.095318, 0.095153, 0.178914, 0.142862, 0.139414, 0.135585, 0.138307, 0.143541, 0.133592, 0.368668, 0.371625, 0.133972, 0.138199, 0.134571, 0.137073, 0.144401, 0.143189]"
Clc1cc([C@@H]2[NH2+][C@H](C(=O)OC)C[C@H]2C#N)ccc1,"[-0.137553, 0.168822, -0.21562, 0.049619, 0.096174, -0.232472, 0.014267, 0.577109, -0.553719, -0.225391, -0.135223, -0.209994, -0.043155, 0.346233, -0.519696, -0.149973, -0.060482, -0.159807, 0.143193, 0.135643, 0.391341, 0.34004, 0.163641, 0.116102, 0.127063, 0.117999, 0.146795, 0.140823, 0.173975, 0.133037, 0.123592, 0.137617]"
[NH3+]C1(c2nnnn2-c2ccccc2)C2CC3CC(C2)CC1C3,"[-0.481348, 0.174488, 0.179535, -0.307861, -0.104991, -0.148405, 0.082984, 0.125239, -0.1519, -0.06735, -0.08338, -0.068517, -0.166754, -0.034541, -0.196421, 0.038699, -0.192897, 0.041266, -0.187571, -0.189473, -0.048501, -0.195493, 0.395883, 0.395883, 0.395883, 0.151211, 0.119752, 0.11807, 0.119752, 0.151211, 0.069989, 0.090314, 0.090314, 0.059137, 0.077391, 0.077391, 0.059137, 0.090314, 0.090314, 0.090314, 0.090314, 0.069989, 0.090314, 0.090314]"
s1c2c(nc1C(SC(=O)C)CC([O-])=O)cccc2,"[-0.002071, -0.013933, 0.188275, -0.448521, 0.206303, 0.001168, -0.167909, 0.523702, -0.496259, -0.465056, -0.299246, 0.742826, -0.819205, -0.837508, -0.160032, -0.096037, -0.095737, -0.129166, 0.118851, 0.173088, 0.174814, 0.158506, 0.118257, 0.142216, 0.129444, 0.110371, 0.114621, 0.128235]"
Cn1cccc1C(COc1ccccc1F)CC(=O)[O-],"[-0.227482, 0.064307, -0.137038, -0.251251, -0.298252, 0.07236, -0.031872, 0.038626, -0.307501, 0.13407, -0.173324, -0.101813, -0.085202, -0.218825, 0.191423, -0.146528, -0.315822, 0.738233, -0.863889, -0.791995, 0.120562, 0.120562, 0.120562, 0.127422, 0.132892, 0.138551, 0.091146, 0.075269, 0.075269, 0.12265, 0.111337, 0.113997, 0.14548, 0.108039, 0.108039]"
Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C,"[-0.410291, 0.280031, -0.369995, 0.359383, -0.698397, 0.129617, -0.473826, -0.080505, 0.548021, -0.599181, -0.396792, 0.243492, -0.200602, -0.08026, -0.120577, -0.08026, -0.200602, 0.023856, -0.24002, 0.145202, 0.145202, 0.145202, 0.157451, 0.437409, 0.344732, 0.130686, 0.109739, 0.10595, 0.109739, 0.130686, 0.134971, 0.134971, 0.134971]"
Cc1c(-c2ccccc2)noc1-n1nnc2ccccc2c1=O,"[-0.3421, -0.048639, 0.145513, 0.045297, -0.127042, -0.092299, -0.091712, -0.092299, -0.127042, -0.323236, -0.079613, 0.234476, -0.036276, 0.014773, -0.24579, 0.174291, -0.13131, -0.049139, -0.069072, -0.072656, -0.102286, 0.491763, -0.562723, 0.125577, 0.125577, 0.125577, 0.119245, 0.113769, 0.112171, 0.113769, 0.119245, 0.141389, 0.13091, 0.130918, 0.128975]"
O=C(c1nnn(-c2ccccc2)c1-c1ccco1)N1CCOCC1,"[-0.657771, 0.509916, -0.023405, -0.282794, -0.172137, 0.107327, 0.125224, -0.154816, -0.080955, -0.089782, -0.080955, -0.154816, 0.022436, 0.140788, -0.186294, -0.196737, 0.056672, -0.137321, -0.146713, -0.069922, 0.051583, -0.354477, 0.051583, -0.069922, 0.137775, 0.116716, 0.113493, 0.116716, 0.137775, 0.155232, 0.159279, 0.139383, 0.101995, 0.101995, 0.077235, 0.077235, 0.077235, 0.077235, 0.101995, 0.101995]"
S=C(N1C[C@H](C)CCC1)NN=C(c1[n+]([O-])cccc1)C,"[-0.761896, 0.376353, -0.060775, -0.062675, 0.064843, -0.36103, -0.161857, -0.141602, -0.035386, -0.208469, -0.248876, 0.240406, 0.044405, 0.349895, -0.656939, -0.052034, -0.100933, -0.069029, -0.137458, -0.419219, 0.088674, 0.081566, 0.057108, 0.108438, 0.107557, 0.110693, 0.080002, 0.074354, 0.084243, 0.094464, 0.093355, 0.095914, 0.296388, 0.152607, 0.143677, 0.13406, 0.142856, 0.150086, 0.147451, 0.158783]"
NC(=[NH2+])c1ccc(-c2cccs2)n(C[C@H]2CCCO2)c1=O,"[-0.649899, 0.561632, -0.639778, -0.232489, 0.006054, -0.234821, 0.218541, -0.075773, -0.131641, -0.107033, -0.179175, 0.102245, -0.074084, -0.109293, 0.181423, -0.186191, -0.149499, 0.07593, -0.372061, 0.485835, -0.614047, 0.414973, 0.414973, 0.405891, 0.405891, 0.162172, 0.148832, 0.148523, 0.134523, 0.173075, 0.104648, 0.104648, 0.052199, 0.086859, 0.086859, 0.08101, 0.08101, 0.059021, 0.059021]"
Clc1nc(C(C#N)c2nc3c(n2C)cccc3)c(C)cn1,"[-0.113823, 0.454008, -0.448369, 0.2539, -0.151697, 0.349795, -0.485861, 0.283727, -0.533743, 0.150892, 0.077252, -0.02296, -0.228731, -0.174375, -0.099029, -0.117916, -0.159589, 0.042249, -0.375148, 0.121872, -0.442662, 0.2, 0.145943, 0.117828, 0.134946, 0.125677, 0.111967, 0.110529, 0.125111, 0.144014, 0.135735, 0.132326, 0.136132]"
CC1(O)CCCCC1(C)S(=O)(=O)c1ccccc1,"[-0.437358, 0.372047, -0.662779, -0.2046, -0.121374, -0.111106, -0.169155, -0.029277, -0.384735, 1.060488, -0.654399, -0.654399, -0.109182, -0.083131, -0.085509, -0.058326, -0.085509, -0.083131, 0.129782, 0.129782, 0.129782, 0.416139, 0.096756, 0.096756, 0.073419, 0.073419, 0.07793, 0.07793, 0.088332, 0.088332, 0.130556, 0.130556, 0.130556, 0.129317, 0.126069, 0.12063, 0.126069, 0.129317]"
CC1CC2=c3ccccc3=NC2C2(CNc3ccccc32)[NH2+]1,"[-0.400467, 0.21041, -0.236604, 0.089914, -0.051807, -0.102072, -0.108743, -0.040233, -0.186889, 0.263265, -0.547803, 0.017252, 0.200146, -0.053855, -0.43701, 0.211798, -0.210978, -0.073227, -0.144972, -0.111999, -0.114469, -0.300776, 0.133407, 0.133407, 0.133407, 0.096007, 0.137338, 0.137338, 0.118371, 0.117199, 0.120471, 0.12633, 0.143141, 0.099792, 0.099792, 0.346637, 0.125695, 0.105706, 0.106088, 0.125329, 0.361833, 0.361833]"
CCCC([NH3+])c1noc(C(OC)c2ccccc2)n1,"[-0.32231, -0.069283, -0.195461, 0.123284, -0.465903, 0.299176, -0.284351, -0.064583, 0.375647, 0.05751, -0.285558, -0.124257, 0.02734, -0.141591, -0.088415, -0.098145, -0.093188, -0.131388, -0.503476, 0.101959, 0.101959, 0.101959, 0.069571, 0.069571, 0.104278, 0.104278, 0.133214, 0.405554, 0.405554, 0.405554, 0.115109, 0.100736, 0.100736, 0.100736, 0.116651, 0.110907, 0.109069, 0.110907, 0.116651]"
CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COC)c2)nn1,"[-0.305366, -0.273832, 1.116213, -0.667722, -0.641377, 0.008127, -0.044831, -0.0949, 0.22255, 0.03115, -0.141782, -0.062118, -0.185663, 0.23473, -0.437398, 0.589055, -0.688935, -0.085844, -0.283769, -0.130114, -0.220515, -0.246355, -0.18072, 0.122946, 0.122946, 0.122946, 0.178789, 0.178789, 0.166993, 0.168122, 0.126422, 0.118931, 0.138817, 0.387169, 0.104349, 0.104349, 0.098554, 0.098554, 0.098554, 0.152186]"
O=C(N(c1ccc(OC)cc1)CC=C)[C@@]12C=CC(=O)[C@@H](C(=C)C1)C2,"[-0.639494, 0.494482, -0.194524, 0.136501, -0.150429, -0.208527, 0.261248, -0.246992, -0.130649, -0.224661, -0.136647, -0.031648, -0.055145, -0.327761, 0.02834, -0.009243, -0.246559, 0.502636, -0.591154, -0.137189, 0.155427, -0.398378, -0.22953, -0.183175, 0.136069, 0.137142, 0.103941, 0.113346, 0.103573, 0.133845, 0.133891, 0.095368, 0.103339, 0.101211, 0.146845, 0.139539, 0.106017, 0.144355, 0.113853, 0.148234, 0.150631, 0.118165, 0.124098, 0.102412, 0.107199]"
CC1CCCC(C[NH2+]CC(C)(O)C[NH+]2CCOCC2)C1,"[-0.369728, 0.090578, -0.161381, -0.117416, -0.165506, -0.001141, -0.051686, -0.177135, -0.110894, 0.374457, -0.470069, -0.597039, -0.144656, 0.012894, -0.089741, 0.038975, -0.338369, 0.03435, -0.09453, -0.190918, 0.102337, 0.102337, 0.102337, 0.0436, 0.068841, 0.068841, 0.067096, 0.067096, 0.078986, 0.078986, 0.068452, 0.109297, 0.109297, 0.341133, 0.341133, 0.130306, 0.130306, 0.146582, 0.146582, 0.146582, 0.45034, 0.139191, 0.139191, 0.29848, 0.133677, 0.133677, 0.089872, 0.089872, 0.089872, 0.089872, 0.133677, 0.133677, 0.078716, 0.078716]"
CC(=O)OC(C(=O)[O-])C(OC(C)=O)C(=O)N1CC[NH+](C)CC1,"[-0.513924, 0.729585, -0.633707, -0.303656, 0.015571, 0.645853, -0.745745, -0.773468, 0.042969, -0.310701, 0.73791, -0.507718, -0.618232, 0.466003, -0.613195, -0.151531, -0.06438, -0.070213, 0.035351, -0.241323, -0.070213, -0.06438, 0.170162, 0.170162, 0.170162, 0.086441, 0.14532, 0.170162, 0.170162, 0.170162, 0.114914, 0.114914, 0.131606, 0.131606, 0.341494, 0.142947, 0.142947, 0.142947, 0.131606, 0.131606, 0.114914, 0.114914]"
FC(F)(F)c1c(C[NH2+]C2CC2)oc2ccccc12,"[-0.253376, 0.80592, -0.253376, -0.253376, -0.335785, 0.257658, -0.099773, -0.204404, 0.10504, -0.255995, -0.255995, -0.185236, 0.204077, -0.197757, -0.085835, -0.108728, -0.127802, 0.004269, 0.165907, 0.165907, 0.366141, 0.366141, 0.125067, 0.136743, 0.136743, 0.136743, 0.136743, 0.153259, 0.113938, 0.115207, 0.121937]"
Cn1cc(C2([NH3+])CCC2)c2cc(Br)ccc12,"[-0.225264, 0.043272, -0.119407, -0.156549, 0.300505, -0.512077, -0.225953, -0.127281, -0.224371, -0.004411, -0.190486, 0.098704, -0.163824, -0.153495, -0.158919, 0.091541, 0.113627, 0.134654, 0.11347, 0.162195, 0.408379, 0.398047, 0.415393, 0.113087, 0.102714, 0.082723, 0.084758, 0.103594, 0.113104, 0.127564, 0.1251, 0.129607]"
O=S(=O)([O-])CC(O)CC(O)CCc1ccc(Cl)cc1Cl,"[-0.769675, 1.340153, -0.769675, -0.787883, -0.415347, 0.292158, -0.641999, -0.28025, 0.267503, -0.638809, -0.18565, -0.161058, 0.051197, -0.110634, -0.173274, 0.164083, -0.141855, -0.232049, 0.114004, -0.120263, 0.171963, 0.171963, 0.039804, 0.387992, 0.107384, 0.107384, 0.029768, 0.418096, 0.089913, 0.089913, 0.085416, 0.085416, 0.119659, 0.138897, 0.155753]"
P([O-])(=O)(Oc1ccc(C(C)(C)C)cc1)C([NH3+])CC,"[1.19267, -0.795608, -0.74339, -0.467366, 0.320902, -0.192746, -0.115267, 0.033828, 0.230631, -0.378245, -0.375098, -0.377118, -0.127473, -0.206584, -0.08757, -0.416284, -0.116872, -0.33283, 0.128509, 0.090964, 0.105804, 0.101333, 0.101537, 0.104805, 0.09936, 0.109599, 0.102492, 0.102619, 0.103696, 0.090062, 0.104461, 0.089157, 0.314056, 0.347032, 0.353113, 0.124718, 0.081371, 0.107986, 0.119902, 0.071845]"
O=C([O-])C=C(c1cc(Cl)ccc1F)C1CCC1,"[-0.810332, 0.741787, -0.858089, -0.339746, 0.098508, -0.014513, -0.180225, 0.141202, -0.154449, -0.146838, -0.201215, 0.239364, -0.157262, 3.4e-05, -0.158348, -0.126593, -0.165849, 0.139523, 0.143577, 0.142041, 0.152217, 0.073612, 0.076759, 0.074283, 0.071729, 0.070238, 0.07882, 0.069765]"
CC(C)(C)c1csc2nc(-c3ccncc3)c(N)n12,"[-0.387972, 0.226106, -0.388386, -0.382649, 0.134789, -0.288662, 0.058725, 0.222625, -0.551777, -0.011174, 0.121851, -0.193714, 0.108495, -0.470212, 0.10656, -0.185901, 0.286851, -0.667117, -0.12184, 0.117188, 0.117188, 0.117188, 0.117188, 0.117188, 0.117188, 0.117188, 0.117188, 0.117188, 0.194503, 0.121944, 0.092777, 0.092777, 0.121944, 0.35238, 0.35238]"
O=S(c1cccc(C(F)(F)F)c1)c1cnns1,"[-0.645587, 0.625181, -0.044365, -0.075954, -0.065296, -0.064575, -0.114666, 0.765529, -0.255093, -0.255093, -0.255093, -0.113895, -0.153599, -0.01416, -0.114838, -0.192578, 0.237435, 0.133922, 0.136562, 0.136476, 0.154741, 0.174943]"
CCC(Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)[O-],"[-0.321395, -0.083877, -0.108549, -0.109043, 0.361061, -0.583541, 0.615192, -0.758907, -0.496672, 0.480779, -0.645487, -0.191973, 0.152522, -0.162054, -0.076273, -0.089047, -0.07283, -0.163787, 0.709394, -0.819955, -0.798143, 0.109112, 0.108913, 0.098146, 0.089246, 0.078572, 0.09248, 0.176493, 0.404814, 0.372846, 0.141842, 0.118201, 0.115543, 0.11821, 0.138165]"
CC(C)(C)n1c(N)nc2cc(C(F)(F)F)ccc12,"[-0.421435, 0.378337, -0.421435, -0.421435, -0.203485, 0.544756, -0.700701, -0.695213, 0.177106, -0.176662, -0.155611, 0.771159, -0.262316, -0.262316, -0.262316, -0.115878, -0.170863, 0.107405, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.127609, 0.376867, 0.376867, 0.134539, 0.11812, 0.136028]"
Cc1oc(Br)cc1C1(C(=O)[O-])CCOCC1,"[-0.400375, 0.237424, -0.213506, 0.190395, -0.087488, -0.295293, -0.064715, 0.016981, 0.687835, -0.799885, -0.824771, -0.206211, 0.085385, -0.381911, 0.085385, -0.206211, 0.137329, 0.137329, 0.137329, 0.16676, 0.09475, 0.09475, 0.054803, 0.054803, 0.054803, 0.054803, 0.09475, 0.09475]"
CCc1nc(C)cn1C(=O)C=C(O)n1cc(C)nc1CC,"[-0.311958, -0.159916, 0.351508, -0.56634, 0.243594, -0.383353, -0.19109, -0.130641, 0.62958, -0.578497, -0.523322, 0.48402, -0.516598, -0.117374, -0.209444, 0.245327, -0.386046, -0.564343, 0.343451, -0.166584, -0.306508, 0.104337, 0.104337, 0.104337, 0.106846, 0.106846, 0.129065, 0.129065, 0.129065, 0.149182, 0.187561, 0.468794, 0.172808, 0.129065, 0.129065, 0.129065, 0.111044, 0.111044, 0.104337, 0.104337, 0.104337]"
C=CCS(=O)(=O)N1CCC(C(=O)[O-])(n2cccn2)CC1,"[-0.310264, -0.011533, -0.335667, 1.197475, -0.65722, -0.65722, -0.325238, 0.002641, -0.204375, 0.077937, 0.659024, -0.795556, -0.782569, 0.148854, -0.069599, -0.247416, -0.014085, -0.39937, -0.204375, 0.002641, 0.146542, 0.146542, 0.103397, 0.181435, 0.181435, 0.08167, 0.08167, 0.105632, 0.105632, 0.141195, 0.148337, 0.12782, 0.105632, 0.105632, 0.08167, 0.08167]"
Clc1ccc(-c2nc3sc([N+]([O-])=O)nn3c2)cc1,"[-0.145395, 0.160939, -0.161373, -0.08805, 0.029331, 0.170608, -0.471671, 0.209474, 0.134004, 0.077859, 0.579531, -0.377118, -0.380665, -0.199197, 0.178615, -0.180988, -0.103533, -0.157301, 0.140592, 0.112119, 0.198824, 0.133702, 0.139694]"
CC(=O)c1ccc(NC(=O)NCC2CCOC2C(C)C)cc1C,"[-0.481895, 0.563392, -0.587158, -0.147049, -0.088616, -0.220791, 0.277619, -0.465899, 0.697832, -0.684498, -0.475322, 0.002264, -0.049737, -0.191343, 0.078198, -0.369278, 0.142354, 0.056706, -0.359668, -0.360111, -0.28157, 0.170782, -0.379236, 0.151835, 0.168162, 0.146441, 0.117591, 0.121609, 0.380282, 0.343844, 0.068445, 0.064839, 0.070199, 0.097335, 0.090153, 0.063523, 0.045385, 0.038198, 0.053436, 0.111288, 0.104184, 0.10144, 0.106149, 0.101022, 0.100408, 0.14152, 0.123182, 0.118006, 0.124548]"
O=S(=O)(C=Cc1ccccc1)Nc1ccccn1,"[-0.650599, 1.270722, -0.64399, -0.359142, 0.004964, 0.07445, -0.127365, -0.097909, -0.079796, -0.097451, -0.126202, -0.57176, 0.42012, -0.239119, -0.010137, -0.180375, 0.118732, -0.487941, 0.20206, 0.140265, 0.121196, 0.115371, 0.113848, 0.11502, 0.127886, 0.380851, 0.129179, 0.119833, 0.125583, 0.091706]"
Cn1c(C(C#N)C(=O)C2(c3ccccc3)CCC2)nc2ccccc12,"[-0.237223, -0.019546, 0.278452, -0.202091, 0.359741, -0.480385, 0.450982, -0.467376, -0.000429, 0.048126, -0.140832, -0.088702, -0.0997, -0.088702, -0.140832, -0.169903, -0.118131, -0.169903, -0.547524, 0.158509, -0.159762, -0.108719, -0.097459, -0.179688, 0.079462, 0.138048, 0.138048, 0.138048, 0.157051, 0.110626, 0.111692, 0.109657, 0.111692, 0.110626, 0.091509, 0.091509, 0.08426, 0.08426, 0.091509, 0.091509, 0.127222, 0.108325, 0.113458, 0.132583]"
Cc1c(I)c2ccccc2n1C,"[-0.379482, 0.185143, -0.189144, -0.079662, -0.009715, -0.139916, -0.133053, -0.113845, -0.192548, 0.104733, -0.031545, -0.21423, 0.132874, 0.132874, 0.132874, 0.102473, 0.103519, 0.10276, 0.123376, 0.120838, 0.120838, 0.120838]"
CCNC(=O)CN(CC)S(=O)(=O)C=Cc1ccccc1Cl,"[-0.358449, 0.094797, -0.391047, 0.57411, -0.70078, -0.151748, -0.318539, 0.029913, -0.365203, 1.210827, -0.656775, -0.656775, -0.325294, 0.035289, 0.031372, -0.122231, -0.099638, -0.076299, -0.158109, 0.099802, -0.103145, 0.113254, 0.113254, 0.113254, 0.066247, 0.066247, 0.338966, 0.120035, 0.120035, 0.076654, 0.076654, 0.113395, 0.113395, 0.113395, 0.211969, 0.146316, 0.129511, 0.11745, 0.120756, 0.137134]"
O=S(CCS(=O)c1ccccc1)c1ccccc1,"[-0.703832, 0.587957, -0.238005, -0.238005, 0.587957, -0.703832, -0.048127, -0.110574, -0.0862, -0.084678, -0.0862, -0.110574, -0.048127, -0.110574, -0.0862, -0.084678, -0.0862, -0.110574, 0.142594, 0.142594, 0.142594, 0.142594, 0.12222, 0.117962, 0.114681, 0.117962, 0.12222, 0.12222, 0.117962, 0.114681, 0.117962, 0.12222]"
O=c1n([C@H]2O[C@H](CO)[C@H](O)C=C2)cc(C)c(=O)[nH]1,"[-0.671851, 0.667572, -0.177303, 0.294507, -0.361091, 0.121409, 0.071763, -0.63268, 0.194647, -0.63343, -0.141143, -0.211967, 0.0352, -0.08049, -0.345503, 0.569474, -0.651576, -0.46776, 0.062934, 0.076828, 0.064445, 0.064445, 0.446263, 0.055333, 0.453799, 0.135278, 0.138287, 0.146973, 0.124719, 0.124719, 0.124719, 0.401481]"
COc1c2c(cc3c1OCO3)C(OC(C)=O)C[NH+](C)C2,"[-0.128878, -0.189435, 0.128871, -0.089172, -0.004383, -0.272366, 0.185597, 0.023541, -0.24904, 0.22783, -0.269592, 0.157359, -0.316392, 0.726576, -0.514614, -0.616176, -0.114008, 0.052387, -0.243318, -0.062419, 0.107371, 0.107371, 0.107371, 0.150716, 0.087948, 0.087948, 0.090121, 0.172103, 0.172103, 0.172103, 0.135436, 0.135436, 0.345182, 0.147762, 0.147762, 0.147762, 0.126569, 0.126569]"
CSc1ccccc1C1(C[NH3+])CC[NH+](C)CC1,"[-0.349392, -0.100139, 0.013458, -0.12556, -0.091837, -0.084467, -0.142613, 0.005361, 0.087758, -0.026823, -0.418642, -0.225689, -0.042352, 0.075005, -0.256804, -0.042352, -0.225689, 0.143135, 0.143135, 0.143135, 0.113163, 0.115657, 0.112105, 0.1278, 0.103708, 0.103708, 0.385687, 0.385687, 0.385687, 0.11326, 0.11326, 0.118198, 0.118198, 0.337144, 0.141731, 0.141731, 0.141731, 0.118198, 0.118198, 0.11326, 0.11326]"
CC(C)(C)c1cc(Cn2nnc3ccccc23)n(CCO)c1,"[-0.379215, 0.247537, -0.379215, -0.379215, -0.030238, -0.345875, 0.084552, -0.107262, 0.11761, -0.154263, -0.346861, 0.123444, -0.138201, -0.10387, -0.075005, -0.165306, 0.074544, -0.004384, -0.083262, 0.107993, -0.635425, -0.184943, 0.106762, 0.106762, 0.106762, 0.106762, 0.106762, 0.106762, 0.106762, 0.106762, 0.106762, 0.133319, 0.124861, 0.124861, 0.134681, 0.117167, 0.118959, 0.138716, 0.102993, 0.102993, 0.062134, 0.062134, 0.444122, 0.129067]"
CCOCC[NH+]1CCC=C(C2c3cccn3CCN2C(C)=O)C1,"[-0.378776, 0.115442, -0.341288, 0.036475, -0.07953, -0.001915, -0.033606, -0.134588, -0.15519, 0.018519, 0.056226, 0.059252, -0.279957, -0.232426, -0.113736, -0.005457, -0.04366, -0.051416, -0.234064, 0.607929, -0.489073, -0.625996, -0.079626, 0.115815, 0.115815, 0.115815, 0.058889, 0.058889, 0.073316, 0.073316, 0.123928, 0.123928, 0.339098, 0.115192, 0.115192, 0.10529, 0.10529, 0.119969, 0.099308, 0.134978, 0.134443, 0.130941, 0.094885, 0.094885, 0.103368, 0.103368, 0.160833, 0.160833, 0.160833, 0.124023, 0.124023]"
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]"
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]"
CSc1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,"[-0.351389, -0.099214, 0.082058, -0.177329, -0.065095, -0.219887, 0.263132, -0.416111, 0.573178, -0.586333, -0.178848, -0.15044, 0.451707, -0.45005, -0.510182, 0.286067, 0.206685, -0.378567, -0.378567, -0.378567, -0.381936, 0.553535, -0.676923, -0.264275, 0.147055, 0.147055, 0.147055, 0.114488, 0.114122, 0.115101, 0.373655, 0.152901, 0.152901, 0.15604, 0.15604, 0.15604, 0.112268, 0.112268, 0.112268, 0.112268, 0.112268, 0.112268, 0.112268, 0.112268, 0.112268, 0.155959, 0.148527]"
COc1cc(C(C)[NH2+]C2CC2C)cc(OC)c1OC,"[-0.12554, -0.239649, 0.182388, -0.276382, 0.061505, 0.154874, -0.3946, -0.229635, 0.063683, -0.30361, 0.003061, -0.341577, -0.276382, 0.182388, -0.239649, -0.12554, 0.025024, -0.215758, -0.138085, 0.101209, 0.101209, 0.101209, 0.141772, 0.100893, 0.131374, 0.131374, 0.131374, 0.357149, 0.357149, 0.118931, 0.136748, 0.136748, 0.103648, 0.110482, 0.110482, 0.110482, 0.141772, 0.101209, 0.101209, 0.101209, 0.101952, 0.101952, 0.101952]"
CCOC(=O)C(C)(C)n1nnc(CC(=O)[O-])c1-c1ccccc1,"[-0.370328, 0.126363, -0.273252, 0.556204, -0.575031, 0.178119, -0.40789, -0.40789, 0.080481, -0.183748, -0.359499, 0.14776, -0.31723, 0.747416, -0.854497, -0.793159, 0.028027, 0.052127, -0.128844, -0.094718, -0.091233, -0.094718, -0.128844, 0.122258, 0.122258, 0.122258, 0.07719, 0.07719, 0.135385, 0.135385, 0.135385, 0.135385, 0.135385, 0.135385, 0.132006, 0.132006, 0.115822, 0.112953, 0.109355, 0.112953, 0.115822]"
COc1ccc2c(ccn2CC(=O)Nc2scnc2C)c1,"[-0.127594, -0.269786, 0.238123, -0.242921, -0.163666, 0.075878, 0.046896, -0.293123, -0.058331, -0.022944, -0.180214, 0.572116, -0.580037, -0.367969, 0.071377, 0.034942, -0.000157, -0.443906, 0.171459, -0.376244, -0.278058, 0.103578, 0.103578, 0.103578, 0.127473, 0.12617, 0.14118, 0.138498, 0.15284, 0.15284, 0.363926, 0.15378, 0.130155, 0.130155, 0.130155, 0.136252]"
Cn1c(NC2c3ccccc3CCC2(C)C)c(C#N)c(=O)n(C)c1=O,"[-0.213098, -0.145029, 0.380935, -0.363594, 0.067039, -0.01084, -0.141192, -0.103703, -0.102424, -0.15612, 0.074029, -0.165521, -0.169784, 0.187776, -0.396433, -0.396433, -0.346791, 0.360067, -0.536563, 0.534629, -0.62201, -0.16918, -0.208038, 0.608718, -0.605336, 0.139357, 0.139357, 0.139357, 0.300025, 0.068334, 0.092291, 0.108804, 0.105053, 0.111576, 0.09085, 0.09085, 0.083843, 0.083843, 0.11609, 0.11609, 0.11609, 0.11609, 0.11609, 0.11609, 0.129605, 0.129605, 0.129605]"
O=c1c2c3c(sc2nc2n1n1nnnc1c1ccccc21)CCCC3,"[-0.561561, 0.511891, -0.200118, 0.049277, 0.000523, 0.041794, 0.176895, -0.416789, 0.300896, -0.063896, 0.183629, -0.144112, -0.101068, -0.323501, 0.212521, 0.0037, -0.093054, -0.057812, -0.067278, -0.082894, -0.018176, -0.149579, -0.116831, -0.123877, -0.150315, 0.133366, 0.128262, 0.128262, 0.118569, 0.096239, 0.096239, 0.077599, 0.077599, 0.075911, 0.075911, 0.090889, 0.090889]"
Cc1c[nH]c(=O)nc1SCc1c(F)cccc1Cl,"[-0.356465, -0.019284, 0.086237, -0.338239, 0.699822, -0.756505, -0.552925, 0.236681, -0.041196, -0.1635, -0.07445, 0.266854, -0.145143, -0.238749, -0.035857, -0.186939, 0.12931, -0.111239, 0.125283, 0.125283, 0.125283, 0.159298, 0.400687, 0.122546, 0.122546, 0.153962, 0.128067, 0.13863]"
O=C([O-])c1cncc(Br)c1OC1CC1,"[-0.782161, 0.71961, -0.79951, -0.175689, 0.091741, -0.396901, 0.065146, -0.033265, -0.07834, 0.233903, -0.275794, 0.172866, -0.26799, -0.274148, 0.109092, 0.114084, 0.076192, 0.133507, 0.122189, 0.122188, 0.123281]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CC1=NC=NC1,"[1.309615, -0.971512, -0.963637, -0.986481, -0.07905, 1.27769, -0.975705, -0.97379, -0.967721, -0.516136, -0.212106, 0.370225, -0.540386, 0.13772, -0.557714, -0.055923, 0.343936, 0.087671, 0.07835, -0.011635, 0.107943, 0.098644]"
CC(C)(CCCNc1nn2c(=O)ccnc2s1)C1OCCO1,"[-0.377189, 0.127509, -0.374678, -0.175795, -0.14191, 0.022022, -0.32283, 0.32523, -0.437976, 0.037084, 0.52532, -0.670467, -0.334177, 0.166452, -0.469834, 0.275706, 0.034573, 0.307739, -0.362826, 0.046568, 0.046879, -0.362393, 0.107068, 0.112801, 0.109216, 0.116369, 0.109682, 0.110875, 0.07784, 0.073652, 0.092226, 0.086407, 0.074975, 0.080634, 0.367251, 0.164562, 0.117212, 0.030704, 0.065564, 0.076037, 0.078309, 0.063612]"
Cc1cn2cc(-c3cccc(Br)c3)n(C)c2n1,"[-0.382475, 0.234093, -0.252846, 0.032683, -0.180313, 0.053185, 0.068706, -0.133455, -0.0621, -0.147118, 0.122904, -0.143201, -0.188337, -0.058672, -0.199775, 0.347155, -0.690583, 0.125897, 0.125897, 0.125897, 0.155252, 0.170175, 0.11384, 0.11879, 0.132426, 0.139482, 0.124164, 0.124164, 0.124164]"
NNC(=S)[C@]1(c2cccnc2)CCCC[S@]1=O,"[-0.573274, -0.082734, 0.235119, -0.607957, -0.033224, 0.043571, -0.091058, -0.128733, 0.09525, -0.417845, 0.067557, -0.201667, -0.120138, -0.107222, -0.24372, 0.545174, -0.673737, 0.3259, 0.322427, 0.329875, 0.122043, 0.128139, 0.09305, 0.103623, 0.119699, 0.115326, 0.087315, 0.077025, 0.076688, 0.095772, 0.157586, 0.140169]"
C[NH2+]C(C)(C(=O)[O-])c1ccc2cc(OC)ccc2c1,"[-0.189594, -0.196796, 0.125038, -0.404254, 0.650182, -0.776766, -0.767743, 0.003973, -0.135707, -0.132566, 0.088363, -0.290455, 0.269136, -0.245074, -0.132307, -0.221044, -0.104628, 0.048042, -0.170322, 0.131482, 0.131482, 0.131482, 0.354502, 0.354502, 0.137709, 0.137709, 0.137709, 0.111776, 0.117824, 0.139542, 0.107419, 0.107419, 0.107419, 0.133543, 0.11748, 0.12352]"
[NH3+]Cc1cc(Cl)cc2c(C(F)(F)F)c(C(=O)[O-])oc12,"[-0.434335, 0.016206, 0.007409, -0.202631, 0.156203, -0.133477, -0.194229, 0.039974, -0.265216, 0.81653, -0.256172, -0.256172, -0.256172, 0.122347, 0.646546, -0.749915, -0.782781, -0.159819, 0.140367, 0.392073, 0.392073, 0.392073, 0.130168, 0.130168, 0.154024, 0.154756]"
Cc1cc(=O)oc2cc(OCC(C)(C)C(=O)[O-])c(Cl)cc12,"[-0.387842, 0.251223, -0.386898, 0.639985, -0.672951, -0.260868, 0.286504, -0.340211, 0.249835, -0.200241, 0.024686, 0.06918, -0.362071, -0.362071, 0.689505, -0.826106, -0.825581, 0.031217, -0.104045, -0.149709, -0.09993, 0.143457, 0.143457, 0.143457, 0.172016, 0.172888, 0.076826, 0.076826, 0.110793, 0.110793, 0.110793, 0.110793, 0.110793, 0.110793, 0.142702]"
COC(=O)Nc1csc2c1NC(=O)CCCC2,"[-0.130011, -0.243692, 0.748712, -0.712471, -0.433006, 0.166978, -0.32164, 0.051828, -0.04392, 0.06079, -0.404052, 0.615107, -0.723448, -0.263522, -0.10419, -0.122538, -0.142388, 0.115023, 0.115023, 0.115023, 0.364064, 0.166062, 0.377025, 0.117871, 0.117871, 0.080966, 0.080966, 0.077015, 0.077015, 0.098771, 0.098771]"
O=C1NC2(Cc3ccccc31)C[NH+](Cc1ccccc1)CC2CO,"[-0.708966, 0.572886, -0.446254, 0.247374, -0.279498, 0.110989, -0.151646, -0.062757, -0.110086, -0.082999, -0.111285, -0.128238, 0.01658, -0.099296, 0.064665, -0.149791, -0.092933, -0.096632, -0.095155, -0.145356, -0.075036, -0.095098, 0.104649, -0.626628, 0.36203, 0.135674, 0.116907, 0.127122, 0.111752, 0.117732, 0.112073, 0.118361, 0.141792, 0.331876, 0.132828, 0.132257, 0.127585, 0.110172, 0.109108, 0.110467, 0.124497, 0.118056, 0.118499, 0.114733, 0.05389, 0.071705, 0.441396]"
O=c1[nH]nc(NC2CCCCC2)n1C1CCCCC1,"[-0.710764, 0.609459, -0.287464, -0.507647, 0.425011, -0.463614, 0.181519, -0.187534, -0.118802, -0.128109, -0.118802, -0.187534, -0.250597, 0.14683, -0.184485, -0.120394, -0.125804, -0.120394, -0.184485, 0.38202, 0.331174, 0.047836, 0.080965, 0.080965, 0.069102, 0.069102, 0.066873, 0.066873, 0.069102, 0.069102, 0.080965, 0.080965, 0.086237, 0.083405, 0.083405, 0.070519, 0.070519, 0.068316, 0.068316, 0.070519, 0.070519, 0.083405, 0.083405]"
CC(C)(C)C([NH3+])C[NH+]1CCN(c2ncccn2)CC1,"[-0.405422, 0.219895, -0.405422, -0.405422, 0.093997, -0.453268, -0.12676, 0.002766, -0.076539, -0.042037, -0.196176, 0.490316, -0.490838, 0.171713, -0.238104, 0.171713, -0.490838, -0.042037, -0.076539, 0.123335, 0.123335, 0.123335, 0.123335, 0.123335, 0.123335, 0.123335, 0.123335, 0.123335, 0.112285, 0.395085, 0.395085, 0.395085, 0.142955, 0.142955, 0.295785, 0.146276, 0.146276, 0.094801, 0.094801, 0.10243, 0.140578, 0.10243, 0.094801, 0.094801, 0.146276, 0.146276]"
CCC(C)[NH2+]C(C#N)c1cc(Br)c(O)c(OC)c1,"[-0.321678, -0.139287, 0.18819, -0.407941, -0.256522, 0.061693, 0.301051, -0.427405, 0.033541, -0.194688, -0.006238, -0.079513, 0.176654, -0.456539, 0.17203, -0.22106, -0.123233, -0.247398, 0.106579, 0.106579, 0.106579, 0.09341, 0.09341, 0.088377, 0.137987, 0.137987, 0.137987, 0.36282, 0.36282, 0.168793, 0.147717, 0.428709, 0.101215, 0.101215, 0.101215, 0.164943]"
Cc1cc2c(c(C)c1Cl)C(O)C([NH+](C)CCO)CO2,"[-0.368054, 0.128694, -0.282032, 0.224919, -0.158308, 0.096995, -0.370775, -0.002065, -0.123078, 0.19391, -0.59105, -0.000327, 0.014424, -0.235276, -0.093106, 0.098548, -0.595344, 0.001764, -0.256676, 0.123176, 0.123176, 0.123176, 0.143801, 0.121688, 0.121688, 0.121688, 0.085579, 0.436268, 0.137012, 0.308274, 0.140095, 0.140095, 0.140095, 0.130751, 0.130751, 0.072815, 0.072815, 0.443117, 0.10039, 0.10039]"
OCC(O)C(O)Oc1ccccc1OCc1ccccc1,"[-0.614585, 0.054784, 0.113032, -0.618067, 0.353844, -0.609471, -0.310459, 0.151355, -0.204547, -0.111287, -0.105993, -0.206873, 0.154113, -0.259644, 0.02346, 0.058736, -0.151118, -0.088689, -0.105538, -0.088689, -0.151118, 0.415829, 0.066049, 0.066049, 0.070715, 0.441853, 0.07115, 0.347918, 0.139861, 0.110089, 0.110089, 0.13339, 0.084406, 0.084406, 0.115803, 0.115354, 0.11263, 0.115354, 0.115803]"
CC(=O)NC(NC(C)=O)c1coc2ccc(Cl)cc2c1=O,"[-0.493646, 0.681522, -0.726087, -0.476758, 0.297762, -0.476758, 0.681522, -0.493646, -0.726087, -0.218258, 0.141621, -0.135529, 0.234868, -0.164966, -0.109208, 0.14476, -0.128611, -0.140908, -0.113266, 0.419128, -0.564322, 0.164213, 0.164213, 0.164213, 0.360049, 0.058968, 0.360049, 0.164213, 0.164213, 0.164213, 0.157591, 0.158674, 0.147901, 0.138361]"
[NH3+]C1C2C[NH2+]C(c3ccc(Br)cc3)C12,"[-0.443216, 0.09755, -0.122697, 0.00366, -0.2281, 0.124325, 0.026992, -0.116693, -0.134933, 0.113966, -0.140279, -0.136046, -0.117462, -0.161749, 0.4025, 0.404078, 0.404249, 0.128421, 0.142599, 0.125371, 0.110747, 0.375571, 0.350195, 0.113148, 0.135417, 0.134839, 0.134391, 0.12838, 0.144776]"
[NH3+]CC(O)c1c(Br)ccc(F)c1F,"[-0.436441, -0.018778, 0.210858, -0.585787, -0.113085, 0.079252, -0.121055, -0.132008, -0.182588, 0.178458, -0.135281, 0.143826, -0.123406, 0.399714, 0.399714, 0.399714, 0.109921, 0.109921, 0.0664, 0.442945, 0.137183, 0.17052]"
O=S(=O)(c1ccccc1)n1c(C2CC2)nc2ccccc12,"[-0.548206, 1.152033, -0.551535, -0.130431, -0.070137, -0.084983, -0.052348, -0.083318, -0.072597, -0.29874, 0.370538, -0.111873, -0.213488, -0.208981, -0.541205, 0.158972, -0.163199, -0.109929, -0.09679, -0.186161, 0.119376, 0.131709, 0.130184, 0.123473, 0.129828, 0.128364, 0.124356, 0.118032, 0.123543, 0.123411, 0.111267, 0.12747, 0.107898, 0.111636, 0.131831]"
S(C(C)(C)C)C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.259002, 0.295653, -0.392285, -0.392285, -0.392285, -0.218596, 0.167835, -0.354426, 0.243831, -0.14253, 0.286927, -0.547849, 0.29083, -0.58355, 0.452373, -0.633862, -0.041726, -0.466685, 0.160133, 0.124848, -0.604681, 0.147738, -0.603943, 0.119339, 0.119339, 0.119339, 0.119339, 0.119339, 0.119339, 0.119339, 0.119339, 0.119339, 0.117989, 0.117989, 0.063257, 0.075093, 0.087454, 0.389024, 0.389024, 0.129717, 0.08537, 0.426618, 0.064305, 0.443652]"
Cc1c(C(=O)[O-])c2cc(NS(C)(=O)=O)ccc2n1S(C)(=O)=O,"[-0.409285, 0.275806, -0.262053, 0.714744, -0.833055, -0.819729, 0.039351, -0.24492, 0.247662, -0.568665, 1.33526, -0.57209, -0.673524, -0.67902, -0.214779, -0.16633, 0.111959, -0.295336, 1.284194, -0.573488, -0.607761, -0.607853, 0.137566, 0.137566, 0.137566, 0.131455, 0.389751, 0.219063, 0.219063, 0.219063, 0.12017, 0.128584, 0.226355, 0.226355, 0.226355]"
CSc1nnc(-c2nn(C)c3c2CN(C(=O)CC(C)C)CC3)n1C,"[-0.353055, -0.046817, 0.202932, -0.38787, -0.343463, 0.251217, 0.047582, -0.414689, 0.203614, -0.250729, 0.079185, -0.102819, -0.027289, -0.165808, 0.545699, -0.667866, -0.314384, 0.155037, -0.368175, -0.368175, -0.032868, -0.199665, -0.002263, -0.221901, 0.151605, 0.151605, 0.151605, 0.134101, 0.134101, 0.134101, 0.091406, 0.091406, 0.121796, 0.121796, 0.039458, 0.106022, 0.106022, 0.106022, 0.106022, 0.106022, 0.106022, 0.099433, 0.099433, 0.115201, 0.115201, 0.131397, 0.131397, 0.131397]"
N#CCn1nnc(C(=O)[O-])c1C(Cl)(Cl)Cl,"[-0.48042, 0.359004, -0.12526, 0.160877, -0.132674, -0.285, 0.014201, 0.692312, -0.776056, -0.787874, -0.053677, 0.286105, -0.06181, -0.0865, -0.101172, 0.178653, 0.199291]"
S1C2(SCC1)CN(C(=O)[C@@H](CS)C)[C@H](C([O-])=O)C2,"[-0.158842, 0.136252, -0.152034, -0.126805, -0.119264, -0.095309, -0.167146, 0.508465, -0.657624, -0.045394, -0.114092, -0.305804, -0.341981, 0.002306, 0.67236, -0.833782, -0.780414, -0.220879, 0.104759, 0.131695, 0.100232, 0.128702, 0.099438, 0.087911, 0.086869, 0.109949, 0.107995, 0.188224, 0.108457, 0.120593, 0.116936, 0.08047, 0.111443, 0.116314]"
C[NH+](C)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1,"[-0.260616, 0.02821, -0.260616, 0.193145, 0.258361, -0.412376, -0.248727, -0.003489, -0.236616, 0.700875, -0.678003, -0.357408, 0.457155, -0.432534, -0.432534, -0.432534, -0.003489, -0.248727, 0.157217, 0.157217, 0.157217, 0.349532, 0.157217, 0.157217, 0.157217, 0.144442, 0.144442, 0.091649, 0.091649, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.091649, 0.091649, 0.144442, 0.144442]"
Cc1nc(I)sc1C(=O)[O-],"[-0.383843, 0.314706, -0.439255, 0.117128, 0.001061, 0.110035, -0.226814, 0.712001, -0.778326, -0.826456, 0.133669, 0.134448, 0.131646]"
COC(=O)CCN1C(C(C)O)=NC2CCCN=C12,"[-0.131955, -0.268691, 0.673442, -0.604611, -0.330747, 0.000369, -0.1805, 0.298586, 0.230487, -0.40681, -0.625273, -0.575989, 0.086472, -0.156532, -0.149981, 0.045357, -0.530858, 0.321182, 0.113318, 0.113318, 0.113318, 0.152174, 0.152174, 0.087098, 0.087098, 0.084801, 0.131765, 0.131765, 0.131765, 0.428222, 0.099884, 0.090779, 0.090779, 0.081371, 0.081371, 0.067525, 0.067525]"
O=c1[nH]c(N2CCCCC2)nc2c1CC[NH+](CC1CCC=CO1)C2,"[-0.691388, 0.569738, -0.434292, 0.494554, -0.191092, -0.027574, -0.149819, -0.123583, -0.149819, -0.027574, -0.53673, 0.255752, -0.209055, -0.151869, -0.042258, 0.004411, -0.11873, 0.176552, -0.197498, -0.089657, -0.264349, 0.038102, -0.245399, -0.110101, 0.362944, 0.086742, 0.086742, 0.082871, 0.082871, 0.072768, 0.072768, 0.082871, 0.082871, 0.086742, 0.086742, 0.106014, 0.106014, 0.119799, 0.119799, 0.3334, 0.13784, 0.13784, 0.07931, 0.098372, 0.098372, 0.083863, 0.083863, 0.12013, 0.101089, 0.154523, 0.154523]"
CCc1cc(NC(=O)N2CCOCC2CC(C)O)ccc1C,"[-0.322045, -0.111592, 0.06025, -0.264813, 0.2443, -0.449157, 0.640436, -0.685937, -0.262636, -0.076219, 0.041829, -0.336287, 0.01086, 0.099532, -0.270823, 0.328002, -0.417677, -0.675585, -0.218907, -0.152768, 0.082992, -0.368385, 0.101292, 0.101292, 0.101292, 0.078622, 0.078622, 0.13123, 0.337696, 0.111026, 0.111026, 0.070842, 0.070842, 0.075411, 0.075411, 0.063701, 0.093033, 0.093033, 0.041107, 0.118109, 0.118109, 0.118109, 0.436244, 0.123478, 0.109683, 0.115139, 0.115139, 0.115139]"
Clc1cc2c(c3c1C1(CCCC1)CNC3)OCCO2,"[-0.091384, 0.090182, -0.280296, 0.160314, 0.081176, -0.039134, -0.057962, 0.116797, -0.176429, -0.114198, -0.114198, -0.176429, -0.025791, -0.481939, 0.005558, -0.256524, 0.019032, 0.019297, -0.265664, 0.153823, 0.067518, 0.067518, 0.0595, 0.0595, 0.0595, 0.0595, 0.067518, 0.067518, 0.063919, 0.063919, 0.286382, 0.066459, 0.066459, 0.095302, 0.095302, 0.093979, 0.093979]"
COc1ccc2c(c1)C13CCCCC1C(C2O)[NH+](C)CC3,"[-0.125722, -0.253103, 0.2692, -0.250363, -0.096817, -0.060464, 0.035424, -0.26094, 0.095792, -0.170302, -0.122931, -0.104872, -0.146647, -0.092068, 7.7e-05, 0.193803, -0.614026, 0.055127, -0.25648, -0.047059, -0.204325, 0.105266, 0.105266, 0.105266, 0.130627, 0.114165, 0.133431, 0.076373, 0.076373, 0.072112, 0.072112, 0.067541, 0.067541, 0.072147, 0.072147, 0.085358, 0.086575, 0.066647, 0.436019, 0.334761, 0.144321, 0.144321, 0.144321, 0.119694, 0.119694, 0.102309, 0.102309]"
S1[C]2[N][C@H](c3cc(/N=C(\SC)NC)ccc3)CN2CC1,"[-0.063551, 0.294419, -0.620726, 0.13852, 0.0679, -0.245318, 0.244824, -0.570003, 0.376092, -0.102454, -0.340158, -0.341977, -0.177362, -0.207816, -0.074319, -0.171401, -0.067177, -0.177872, -0.00765, -0.147993, 0.072041, 0.12533, 0.145503, 0.145503, 0.145503, 0.334703, 0.100312, 0.100312, 0.100312, 0.123163, 0.108662, 0.106018, 0.087011, 0.087011, 0.083796, 0.083796, 0.122523, 0.122523]"
Cn1c(C2COC2)cc2cc(Br)ccc12,"[-0.225527, -0.011848, 0.124087, -0.083332, 0.055122, -0.396799, 0.055122, -0.342842, 0.039808, -0.192926, 0.093435, -0.175997, -0.162445, -0.173357, 0.091714, 0.121424, 0.121424, 0.121424, 0.098286, 0.076341, 0.076341, 0.076341, 0.076341, 0.150068, 0.134484, 0.123003, 0.130307]"
CC1C[NH+](C2OC(CO)C(O)C(O)C2O)CC[NH2+]1,"[-0.391358, 0.177242, -0.10772, -0.054472, 0.199552, -0.319641, 0.110961, 0.066471, -0.574175, 0.1193, -0.62693, 0.110961, -0.613331, 0.110085, -0.586616, -0.066638, -0.026739, -0.234139, 0.133743, 0.133743, 0.133743, 0.113091, 0.140652, 0.140652, 0.353947, 0.11384, 0.071163, 0.072893, 0.072893, 0.460383, 0.055018, 0.380863, 0.071163, 0.434552, 0.091892, 0.441, 0.139597, 0.139597, 0.135245, 0.135245, 0.371136, 0.371136]"
CC1(C)[C@H]2CC[C@]1(C(=O)Oc1cccnc1)c1nc(C#N)c(C#N)nc12,"[-0.393066, 0.195718, -0.393066, -0.103321, -0.148598, -0.165471, -0.113569, 0.623904, -0.528291, -0.285228, 0.209648, -0.134745, -0.11541, 0.091681, -0.389966, 0.006068, 0.190305, -0.284297, 0.134905, 0.278261, -0.398556, 0.145014, 0.275435, -0.398556, -0.323213, 0.216432, 0.123836, 0.123836, 0.123836, 0.123836, 0.123836, 0.123836, 0.121931, 0.104784, 0.104784, 0.111953, 0.111953, 0.159657, 0.136851, 0.0965, 0.116558]"
S(=O)(=O)(N)c1sc2c(c1)NC(=O)CS2(=O)=O,"[1.285788, -0.660054, -0.609528, -0.828106, -0.188048, 0.229859, -0.327292, 0.267927, -0.15416, -0.413769, 0.653598, -0.619699, -0.488788, 1.204751, -0.650063, -0.646446, 0.415995, 0.408663, 0.197419, 0.40761, 0.261245, 0.253097]"
COC(=O)CC(Cl)(Cl)C(Cl)(Cl)Cl,"[-0.131321, -0.249516, 0.674919, -0.594294, -0.393143, 0.218024, -0.108078, -0.108078, 0.22909, -0.082088, -0.082088, -0.082088, 0.117872, 0.117872, 0.117872, 0.177522, 0.177522]"
S=C(N1[C@H](C)CC[C@@H]1C)NN=C(c1ncccc1)C,"[-0.771945, 0.392056, -0.157393, 0.193357, -0.389591, -0.167721, -0.170219, 0.181029, -0.395702, -0.225742, -0.288881, 0.257994, 0.179266, -0.442763, 0.115044, -0.1487, -0.018866, -0.177079, -0.415398, 0.04814, 0.116371, 0.109355, 0.125258, 0.090543, 0.087854, 0.093983, 0.085853, 0.073434, 0.121616, 0.126064, 0.113213, 0.306825, 0.095648, 0.130093, 0.124947, 0.144077, 0.148991, 0.163106, 0.145884]"
Nc1nc2nc3c(c(-c4ccccc4Cl)c2c(=O)[nH]1)C(=O)CCC3,"[-0.656465, 0.651878, -0.676777, 0.442161, -0.541338, 0.33688, -0.217026, 0.154433, 0.018834, -0.114818, -0.108728, -0.085382, -0.162685, 0.112352, -0.128836, -0.251764, 0.597735, -0.607251, -0.456758, 0.493922, -0.561018, -0.266371, -0.099233, -0.214628, 0.408629, 0.408629, 0.12347, 0.113421, 0.11429, 0.132991, 0.396865, 0.123837, 0.123837, 0.084704, 0.084704, 0.112753, 0.112753]"
CC(c1ccccc1)n1nc(C(N)=O)c2c1CC[NH2+]C2,"[-0.386141, 0.112045, 0.03444, -0.139419, -0.085558, -0.097646, -0.094136, -0.138761, 0.099258, -0.365423, -0.013673, 0.608799, -0.680348, -0.700756, -0.09132, 0.090765, -0.204242, 0.008803, -0.190893, -0.005588, 0.128474, 0.128474, 0.128474, 0.095517, 0.112776, 0.108656, 0.10551, 0.108656, 0.112776, 0.386182, 0.386182, 0.116839, 0.116839, 0.113082, 0.113082, 0.375223, 0.375223, 0.113916, 0.113916]"
C[NH2+]C(C(=O)[O-])c1c(F)cccc1Br,"[-0.199879, -0.160365, -0.032288, 0.667641, -0.768581, -0.770676, -0.120194, 0.270712, -0.146833, -0.225521, -0.031943, -0.161011, 0.078936, -0.064666, 0.140404, 0.140404, 0.140404, 0.336434, 0.336434, 0.143178, 0.15838, 0.131187, 0.137845]"
CCC(NS(N)(=O)=O)C(C)(C)c1ccccc1,"[-0.323071, -0.125297, 0.138784, -0.588838, 1.408832, -0.854308, -0.678686, -0.678686, 0.13322, -0.38595, -0.38595, 0.05871, -0.1432, -0.093866, -0.117472, -0.093866, -0.1432, 0.097165, 0.097165, 0.097165, 0.072179, 0.072179, 0.059353, 0.355857, 0.409752, 0.409752, 0.113637, 0.113637, 0.113637, 0.113637, 0.113637, 0.113637, 0.10522, 0.102754, 0.104507, 0.102754, 0.10522]"
CCCNS(=O)(=O)c1ccccc1I,"[-0.323228, -0.092708, 0.045477, -0.564232, 1.214109, -0.653647, -0.653647, -0.147918, -0.000902, -0.101385, -0.035287, -0.101385, -0.000902, -0.060044, 0.102205, 0.102205, 0.102205, 0.076638, 0.076638, 0.059011, 0.059011, 0.372937, 0.131338, 0.133537, 0.126435, 0.133537]"
s1c(S)nnc1NC(=O)NN=C(CC(C)C)C,"[0.051525, 0.140417, -0.167236, -0.317362, -0.376909, 0.341208, -0.433667, 0.67679, -0.63518, -0.287492, -0.335174, 0.323447, -0.253254, 0.140368, -0.363416, -0.368792, -0.425209, 0.240331, 0.407869, 0.339338, 0.092788, 0.099509, 0.040977, 0.106078, 0.103629, 0.103465, 0.106329, 0.108137, 0.103749, 0.142004, 0.143598, 0.152136]"
O1C2C3(C)C(C)(C1CC2)C[NH+](CC[N+](C)(C)C)C3,"[-0.401965, 0.140897, 0.070598, -0.383676, 0.071234, -0.383092, 0.14331, -0.190234, -0.188432, -0.110504, 0.052623, -0.087409, -0.124298, 0.277849, -0.282498, -0.292628, -0.282806, -0.105652, 0.079723, 0.124879, 0.121921, 0.115335, 0.125485, 0.113496, 0.123098, 0.080705, 0.092706, 0.091136, 0.091484, 0.092654, 0.136765, 0.126808, 0.325516, 0.130895, 0.143205, 0.143879, 0.155852, 0.147649, 0.162289, 0.159316, 0.150603, 0.159236, 0.163227, 0.155645, 0.154813, 0.14989, 0.138029, 0.120445]"
CCc1cc(-c2nc(CC3CCCO3)no2)n(C)n1,"[-0.316149, -0.128456, 0.211099, -0.279389, -0.000721, 0.37708, -0.528737, 0.386867, -0.287592, 0.229658, -0.189607, -0.152351, 0.079462, -0.384895, -0.342573, -0.074724, 0.226845, -0.261071, -0.419695, 0.104229, 0.104229, 0.104229, 0.093524, 0.093524, 0.17006, 0.137051, 0.137051, 0.042553, 0.092607, 0.092607, 0.083924, 0.083924, 0.055853, 0.055853, 0.134576, 0.134576, 0.134576]"
C[NH+](Cc1ccccc1)C1C(CNS(C)(=O)=O)OC(CO)C1O,"[-0.246766, 0.031648, -0.095989, 0.058924, -0.141924, -0.096085, -0.093388, -0.096085, -0.141924, -0.006827, 0.127542, -0.035083, -0.563097, 1.338633, -0.569335, -0.689787, -0.689787, -0.338471, 0.103358, 0.055348, -0.579971, 0.167821, -0.563709, 0.138515, 0.138515, 0.138515, 0.322394, 0.127443, 0.127443, 0.121128, 0.110548, 0.108884, 0.110548, 0.121128, 0.13261, 0.095076, 0.091451, 0.091451, 0.341666, 0.216279, 0.216279, 0.216279, 0.056126, 0.070965, 0.070965, 0.46109, 0.05518, 0.384474]"
Cn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,"[-0.2408, 0.025669, 0.069628, -0.122462, 0.442293, -0.510745, -0.170594, -0.126816, 0.0807, -0.143378, -0.082154, -0.206109, 0.34221, -0.521235, -0.016597, -0.127055, 0.340598, -0.501328, 0.480267, -0.623281, 0.140056, 0.140056, 0.140056, 0.165888, 0.140347, 0.138854, 0.150304, 0.428435, 0.167195]"
O=C(O/N=C1/C=C(C)C(=O)C=C1)c1cc(OC)c(OC)c(OC)c1,"[-0.582567, 0.588399, -0.141737, -0.183099, 0.223617, -0.180053, 0.064428, -0.364891, 0.445008, -0.542429, -0.177653, -0.094509, -0.063897, -0.232856, 0.165176, -0.203479, -0.130654, 0.070862, -0.150407, -0.13391, 0.165176, -0.203479, -0.130654, -0.232856, 0.143669, 0.129744, 0.129744, 0.129744, 0.149722, 0.146178, 0.133748, 0.103991, 0.103991, 0.103991, 0.102074, 0.102074, 0.102074, 0.103991, 0.103991, 0.103991, 0.133748]"
COC(C)(C)CC(C)[NH2+]C(C)c1cc2c(s1)SCC(=O)N2,"[-0.12193, -0.351471, 0.38747, -0.445396, -0.445396, -0.304251, 0.223956, -0.410815, -0.278482, 0.171435, -0.402208, -0.048272, -0.232252, 0.183363, -0.15855, 0.074596, 0.001008, -0.302105, 0.624992, -0.678141, -0.397673, 0.092251, 0.092251, 0.092251, 0.13186, 0.13186, 0.13186, 0.13186, 0.13186, 0.13186, 0.111389, 0.111389, 0.09041, 0.135702, 0.135702, 0.135702, 0.340976, 0.340976, 0.116315, 0.13923, 0.13923, 0.13923, 0.166664, 0.174604, 0.174604, 0.390085]"
CC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,"[-0.498223, 0.572661, -0.552883, -0.212122, 0.067727, -0.050271, -0.052852, -0.093129, -0.057316, -0.155155, 0.157908, -0.05807, -0.223923, 0.490182, -0.648007, 0.428823, -0.548107, -0.068054, -0.076849, -0.075637, -0.056811, -0.114857, 0.046986, 0.169682, 0.169682, 0.169682, 0.122662, 0.130315, 0.138453, 0.130004, 0.130004, 0.130004, 0.120142, 0.122331, 0.124735, 0.120281]"
O=C1c2nonc2C(=O)C(NC(=O)C)=C1N1CCOCC1,"[-0.417753, 0.381615, 0.044881, -0.156371, 0.095264, -0.149083, 0.037262, 0.394474, -0.401916, 0.113928, -0.38524, 0.680431, -0.618472, -0.502589, -0.017072, -0.183017, -0.06852, 0.053032, -0.360385, 0.053032, -0.06852, 0.331522, 0.169811, 0.169811, 0.169811, 0.089441, 0.089441, 0.069076, 0.069076, 0.069076, 0.069076, 0.089441, 0.089441]"
CC(C)(C)OC(=O)N1CC(c2ccccc2)C2(CC[NH2+]C2)C1,"[-0.431634, 0.455424, -0.431634, -0.431634, -0.350529, 0.689594, -0.657167, -0.250464, -0.04656, -0.079706, 0.078838, -0.153922, -0.091003, -0.112029, -0.091003, -0.153922, 0.098335, -0.209704, 0.011877, -0.174981, -0.05021, -0.088854, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.127513, 0.090984, 0.090984, 0.082768, 0.097161, 0.106297, 0.105986, 0.106297, 0.097161, 0.097607, 0.097607, 0.103652, 0.103652, 0.363818, 0.363818, 0.112273, 0.112273, 0.095465, 0.095465]"
[S+](O)(CC(=O)c1oc2c(cc(OC)cc2)c1)C,"[0.795348, -0.54607, -0.411553, 0.467069, -0.513509, 0.078806, -0.207414, 0.197806, 0.027532, -0.2518, 0.247086, -0.246707, -0.13132, -0.198411, -0.166517, -0.191424, -0.519808, 0.513188, 0.231973, 0.228429, 0.154795, 0.104149, 0.104295, 0.111529, 0.139481, 0.150637, 0.192759, 0.208113, 0.215724, 0.215816]"
Clc1cc([C@]2(O)OCC(C)(C)[N@H+](CC)[C@H]2C)ccc1,"[-0.144012, 0.161093, -0.185272, -0.010118, 0.420053, -0.602602, -0.36124, -0.020506, 0.278252, -0.432404, -0.422518, -0.101021, 0.012092, -0.356932, 0.039503, -0.376225, -0.126931, -0.064909, -0.164038, 0.136313, 0.458427, 0.111127, 0.088464, 0.14281, 0.14485, 0.139517, 0.132673, 0.146543, 0.140756, 0.31185, 0.114584, 0.116906, 0.124937, 0.132514, 0.119341, 0.125729, 0.131896, 0.129159, 0.135817, 0.119295, 0.118886, 0.13534]"
CCC1CN(C(=O)NCCS(=O)(=O)N(CC)CC)CC(C)O1,"[-0.32203, -0.134533, 0.184788, -0.090662, -0.248884, 0.642861, -0.700786, -0.44534, 0.062678, -0.360935, 1.218567, -0.656718, -0.655616, -0.33658, 0.027738, -0.360289, 0.035426, -0.357203, -0.12061, 0.23099, -0.407369, -0.374492, 0.103308, 0.10562, 0.104542, 0.079123, 0.079796, 0.035308, 0.090571, 0.081164, 0.32061, 0.095909, 0.093266, 0.1569, 0.178402, 0.088953, 0.076736, 0.119942, 0.107006, 0.111541, 0.065442, 0.100297, 0.112513, 0.118822, 0.114689, 0.1034, 0.122034, 0.03677, 0.118162, 0.127483, 0.120691]"
Cn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F,"[-0.258883, 0.077462, 0.177794, 0.037137, 0.189661, -0.300485, -0.097333, -0.119553, 0.09595, 0.144283, -0.161131, -0.070439, -0.088454, -0.070439, -0.161131, -0.259226, -0.253071, 0.034869, 0.746271, -0.23314, -0.23314, -0.23314, 0.148976, 0.148976, 0.148976, 0.112339, 0.123759, 0.117011, 0.123759, 0.112339]"
CC1=NC(C)(COC(=O)C2(C)[NH2+]C(C)(CO)CO2)COC1=O,"[-0.405945, 0.233003, -0.389333, 0.233833, -0.406605, -0.015761, -0.229743, 0.510907, -0.501385, 0.33956, -0.457446, -0.343896, 0.254556, -0.432895, 0.029911, -0.581509, -0.027584, -0.295788, -0.030386, -0.265052, 0.558858, -0.570716, 0.148323, 0.148323, 0.148323, 0.135075, 0.135075, 0.135075, 0.10816, 0.10816, 0.163397, 0.163397, 0.163397, 0.380462, 0.380462, 0.14636, 0.14636, 0.14636, 0.084141, 0.084141, 0.434748, 0.10656, 0.10656, 0.110281, 0.110281]"
Cc1c(C(=O)[O-])sc2ncn(Nc3c(F)cccc3F)c(=O)c12,"[-0.356811, 0.176431, -0.196905, 0.70738, -0.781758, -0.831067, 0.068976, 0.183368, -0.446343, 0.204347, -0.005859, -0.286169, -0.039718, 0.227116, -0.140786, -0.246309, -0.049861, -0.246309, 0.227116, -0.140786, 0.505048, -0.605726, -0.210489, 0.124192, 0.124192, 0.124192, 0.155233, 0.329782, 0.154416, 0.118694, 0.154416]"
O(c1ccc(C2=NCCCN=C2c2ccccc2)cc1)C,"[-0.247047, 0.274652, -0.22401, -0.091114, -0.027964, 0.182888, -0.413293, 0.024044, -0.156725, 0.024044, -0.413293, 0.181587, 0.014119, -0.129299, -0.086216, -0.09896, -0.086216, -0.129299, -0.091114, -0.22401, -0.129818, 0.134209, 0.11632, 0.072577, 0.072577, 0.087623, 0.087623, 0.072577, 0.072577, 0.115911, 0.108535, 0.109292, 0.108535, 0.115911, 0.11632, 0.134209, 0.107416, 0.107416, 0.107416]"
CC(C)Oc1ncccc1NC(=O)N1CCCC(C)C1CO,"[-0.402311, 0.304449, -0.402311, -0.277466, 0.341595, -0.471499, 0.078465, -0.17792, -0.126942, 0.104902, -0.425576, 0.636752, -0.682048, -0.242065, -0.022878, -0.14064, -0.161899, 0.031224, -0.364811, 0.049409, 0.07201, -0.625416, 0.120052, 0.120052, 0.120052, 0.036555, 0.120052, 0.120052, 0.120052, 0.091093, 0.1256, 0.133196, 0.302191, 0.082039, 0.082039, 0.085145, 0.085145, 0.07791, 0.07791, 0.061162, 0.113245, 0.113245, 0.113245, 0.059662, 0.067951, 0.067951, 0.409384]"
o1c(/C=C/c2nc3c([nH]2)ccc(C(=[NH2+])NC2CCCCC2)c3)ccc1,"[-0.177131, 0.203173, -0.13422, -0.205406, 0.381913, -0.602205, 0.161094, 0.161432, -0.335722, -0.172777, -0.126347, -0.046072, 0.490308, -0.623259, -0.370668, 0.167173, -0.191027, -0.119469, -0.128375, -0.123062, -0.184794, -0.185216, -0.218549, -0.19946, 0.042473, 0.155887, 0.140337, 0.37738, 0.140336, 0.123827, 0.405834, 0.411895, 0.369629, 0.055843, 0.079086, 0.089097, 0.070324, 0.072208, 0.069778, 0.068893, 0.073011, 0.072615, 0.081454, 0.090034, 0.145009, 0.160236, 0.151934, 0.131544]"
CCOC(=O)C(C)(C)[NH+](C)CC1=NS(=O)(=O)c2ccccc2N1,"[-0.363665, 0.119114, -0.246238, 0.552179, -0.562104, 0.187679, -0.43038, -0.43038, -0.00307, -0.256249, -0.158188, 0.464828, -0.593533, 1.228646, -0.648333, -0.648333, -0.218251, -0.063155, -0.102048, -0.04241, -0.190931, 0.254652, -0.366066, 0.121202, 0.121202, 0.121202, 0.07853, 0.07853, 0.154291, 0.154291, 0.154291, 0.154291, 0.154291, 0.154291, 0.325877, 0.156281, 0.156281, 0.156281, 0.173165, 0.173165, 0.136411, 0.128149, 0.126925, 0.165671, 0.371618]"
O=C1C(OC)=CC(=O)[C@@H]2[C@@H]3[C@@H](c4c(cccc4)C3)[C@H]12,"[-0.502293, 0.420925, 0.203992, -0.175202, -0.14164, -0.343095, 0.509847, -0.594566, -0.155205, 0.006286, -0.043, 0.025206, 0.065735, -0.154089, -0.105121, -0.110848, -0.145944, -0.194921, -0.139548, 0.123187, 0.123187, 0.123187, 0.1675, 0.124529, 0.075597, 0.087697, 0.110972, 0.102936, 0.103067, 0.109906, 0.094329, 0.094329, 0.133059]"
Cc1nc(C#N)c(Br)c(C(F)(F)F)n1,"[-0.451852, 0.515377, -0.390354, 0.230199, 0.266454, -0.380649, -0.013317, 0.010859, 0.070436, 0.732001, -0.234846, -0.234846, -0.234846, -0.361979, 0.159121, 0.159121, 0.159121]"
Nc1nc(N)c2c(n1)CN(c1cccc(Cl)c1)C2,"[-0.709796, 0.631712, -0.682824, 0.482884, -0.657153, -0.226603, 0.281858, -0.65588, -0.09458, -0.159957, 0.205821, -0.22564, -0.05322, -0.222418, 0.178451, -0.15825, -0.288012, -0.022628, 0.379793, 0.379793, 0.383593, 0.383593, 0.100123, 0.100123, 0.11429, 0.11526, 0.128009, 0.134534, 0.078562, 0.078562]"
CCOC(=O)C(C#N)=c1[nH]c(=C(C#N)C(=O)OCC)c2ccccc12,"[-0.362413, 0.124266, -0.281967, 0.623439, -0.568333, -0.241634, 0.342552, -0.495242, 0.233095, -0.31687, 0.233095, -0.241634, 0.342552, -0.495242, 0.623439, -0.568333, -0.281967, 0.124266, -0.362413, -0.008559, -0.090679, -0.063853, -0.063853, -0.090679, -0.008559, 0.120679, 0.120679, 0.120679, 0.078513, 0.078513, 0.363072, 0.078513, 0.078513, 0.120679, 0.120679, 0.120679, 0.121718, 0.125446, 0.125446, 0.121718]"
s1c([C@H]2C(C#N)=C(SCC)NC(=O)C2)ccc1C,"[-0.011625, -0.014196, 0.030521, -0.133012, 0.323295, -0.563907, 0.207592, -0.127536, -0.07752, -0.311595, -0.384695, 0.649743, -0.632356, -0.315774, -0.172754, -0.206197, 0.101174, -0.363145, 0.113453, 0.10193, 0.10193, 0.115192, 0.115192, 0.115192, 0.379882, 0.150366, 0.150366, 0.13605, 0.135601, 0.128944, 0.128944, 0.128944]"
COc1cn2c(cc1=O)COC(=O)c1ccccc1-2,"[-0.135614, -0.20555, 0.086908, -0.118341, -0.007246, 0.178104, -0.334995, 0.391196, -0.684169, -0.016209, -0.275962, 0.621493, -0.607066, -0.144404, -0.075155, -0.08815, -0.048513, -0.156768, 0.151921, 0.118807, 0.111531, 0.113654, 0.156634, 0.165618, 0.116899, 0.139398, 0.136766, 0.127633, 0.130373, 0.151206]"
C=C(C)CNc1ccc(C(=O)NCC[C@H]2CCCC[N@@H+]2C)cn1,"[-0.419924, 0.188398, -0.382751, -0.011384, -0.376128, 0.409011, -0.262322, -0.031969, -0.166119, 0.551701, -0.706121, -0.395845, 0.047583, -0.227582, 0.11887, -0.186063, -0.120659, -0.156521, -0.03014, -0.00744, -0.251021, 0.120993, -0.515937, 0.143807, 0.143807, 0.122179, 0.122179, 0.122179, 0.07514, 0.07514, 0.31486, 0.135235, 0.136545, 0.344631, 0.073561, 0.073561, 0.107527, 0.107527, 0.092571, 0.099155, 0.099155, 0.077089, 0.077089, 0.093009, 0.093009, 0.109733, 0.109733, 0.339154, 0.144141, 0.144141, 0.144141, 0.091368]"
Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NC(C)C(N)=O,"[-0.38651, 0.159158, 0.059288, -0.000362, -0.104414, -0.16043, 0.162291, -0.144168, -0.210889, 0.086737, -0.263946, 1.248512, -0.644112, -0.644112, -0.556498, 0.093191, -0.380923, 0.617115, -0.680577, -0.705648, 0.147771, 0.147771, 0.147771, 0.142769, 0.141777, 0.138791, 0.346726, 0.098471, 0.122553, 0.122553, 0.122553, 0.388396, 0.388396]"
CCC(C)(CO)C[NH+]1CCN(S(C)(=O)=O)CC1,"[-0.321519, -0.143503, 0.116657, -0.401806, 0.078345, -0.596943, -0.121395, 0.001129, -0.073792, -0.043801, -0.335337, 1.276484, -0.568063, -0.658487, -0.669891, -0.040868, -0.068881, 0.113298, 0.113298, 0.113298, 0.084165, 0.084165, 0.121484, 0.121484, 0.121484, 0.062252, 0.062252, 0.38723, 0.124322, 0.124322, 0.290698, 0.140282, 0.140282, 0.107223, 0.107223, 0.219298, 0.219298, 0.219298, 0.107223, 0.107223, 0.140282, 0.140282]"
NC(=O)c1cnc(-c2ccccc2)nc1CCNC(=O)C1CCCC1,"[-0.682947, 0.638091, -0.710013, -0.201003, 0.141484, -0.436435, 0.380682, -0.01387, -0.106367, -0.098468, -0.081427, -0.098468, -0.106367, -0.414427, 0.318587, -0.238042, 0.052536, -0.41749, 0.561956, -0.688995, -0.090203, -0.138433, -0.11775, -0.11775, -0.138433, 0.395936, 0.395936, 0.116325, 0.101319, 0.113278, 0.111268, 0.113278, 0.101319, 0.117257, 0.117257, 0.070296, 0.070296, 0.346327, 0.081592, 0.071972, 0.071972, 0.065996, 0.065996, 0.065996, 0.065996, 0.071972, 0.071972]"
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCOCC1,"[-0.527627, 0.313719, -0.149676, -0.061384, 0.759954, -0.247031, -0.245707, -0.238078, -0.234024, 0.313605, -0.083088, -0.221238, -0.216772, -0.448826, 0.334741, -0.109214, -0.071408, 0.038409, -0.344043, 0.041774, -0.079563, 0.150474, 0.107323, 0.12559, 0.123843, 0.123853, 0.12562, 0.097903, 0.095648, 0.09172, 0.069099, 0.062383, 0.090081, 0.099704, 0.112234]"
Cc1cc(C)c2c(c1)OC(C)(C)CC2[NH+]1CC[NH2+]CC1,"[-0.370824, 0.184464, -0.250251, 0.137948, -0.390508, -0.157005, 0.239551, -0.290486, -0.338426, 0.406778, -0.430027, -0.43146, -0.295503, 0.108077, -0.030365, -0.098081, -0.043239, -0.196219, -0.044361, -0.087505, 0.119481, 0.120111, 0.11996, 0.112971, 0.139493, 0.135339, 0.134438, 0.141919, 0.12917, 0.128314, 0.126387, 0.122456, 0.132776, 0.126952, 0.129301, 0.119614, 0.113981, 0.283642, 0.142103, 0.165888, 0.141405, 0.132538, 0.375211, 0.391953, 0.14034, 0.140348, 0.152834, 0.158517]"
COc1ccc(N2C(=O)c3ccccc3Oc3cccnc32)cc1,"[-0.130413, -0.245038, 0.265265, -0.218287, -0.137828, 0.138591, -0.214068, 0.544843, -0.619162, -0.15872, -0.067592, -0.111381, -0.048302, -0.200875, 0.240887, -0.260262, 0.134189, -0.122226, -0.136477, 0.097283, -0.409946, 0.239165, -0.137828, -0.218287, 0.1071, 0.1071, 0.1071, 0.138801, 0.136323, 0.120232, 0.121834, 0.121861, 0.152149, 0.155723, 0.133784, 0.099339, 0.136323, 0.138801]"
O=[N+]1C2=C(C(=O)c3c2cccc3)N(O)C(C)(C)C1(C)C,"[-0.377606, 0.293525, -0.016625, 0.021162, 0.407384, -0.406089, -0.075544, 0.059026, -0.114709, -0.02611, -0.086062, -0.053685, 0.220231, -0.321219, 0.21653, -0.425004, -0.412808, 0.185081, -0.411136, -0.425921, 0.129674, 0.133441, 0.131962, 0.141636, 0.442552, 0.146654, 0.160065, 0.142172, 0.158525, 0.142203, 0.145279, 0.155066, 0.137523, 0.138994, 0.147763, 0.156607, 0.139462]"
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]"
CN1CC(c2ccn(C)n2)C2N=C(Br)C=C12,"[-0.222458, -0.020564, -0.06969, -0.063277, 0.174124, -0.294218, -0.089446, 0.232557, -0.264937, -0.463821, 0.096854, -0.597029, 0.312911, -0.115253, -0.392417, 0.183841, 0.116963, 0.116963, 0.116963, 0.086738, 0.086738, 0.104538, 0.145434, 0.154636, 0.130691, 0.130691, 0.130691, 0.105662, 0.166116]"
Cc1c(-c2nn3c(-c4ccsc4)nnc3s2)cnn1C,"[-0.401326, 0.189685, -0.161198, 0.177554, -0.243253, 0.073144, 0.238381, 0.004636, -0.135139, -0.185712, 0.132445, -0.220145, -0.357816, -0.373732, 0.186111, 0.065497, 0.013256, -0.4, 0.185718, -0.256946, 0.149674, 0.149674, 0.149674, 0.130218, 0.173379, 0.161385, 0.14484, 0.136666, 0.136666, 0.136666]"
O(c1ccc(C=NNC(=N)N2CCCC2)cc1)Cc1[n+](C)ccn1C,"[-0.235057, 0.267098, -0.21097, -0.107303, 0.021555, 0.016299, -0.18519, -0.317039, 0.526702, -0.914517, -0.211821, -0.0183, -0.129737, -0.13861, -0.000172, -0.108898, -0.238926, -0.032222, 0.19708, 0.082572, -0.246541, -0.104792, -0.102602, 0.08671, -0.235576, 0.137088, 0.110902, 0.111278, 0.318061, 0.320379, 0.064424, 0.073808, 0.076412, 0.084112, 0.083821, 0.078696, 0.059441, 0.057461, 0.119492, 0.145158, 0.133259, 0.128926, 0.143848, 0.142831, 0.155683, 0.186745, 0.188337, 0.142688, 0.144604, 0.132804]"
NS(=O)(=O)c1c(Cl)cc(F)cc1Br,"[-0.794163, 1.303462, -0.667758, -0.665265, -0.244008, 0.20443, -0.071689, -0.290588, 0.368488, -0.142605, -0.275706, 0.161022, -0.078884, 0.405237, 0.405237, 0.193213, 0.189576]"
O=C([O-])c1csc(NS(=O)(=O)C=Cc2ccccc2)c1,"[-0.834584, 0.704527, -0.821417, -0.062398, -0.200744, 0.051602, 0.173094, -0.541834, 1.268485, -0.661983, -0.661983, -0.343498, 0.007684, 0.077906, -0.130281, -0.096753, -0.084887, -0.096753, -0.130281, -0.24218, 0.167011, 0.384564, 0.207301, 0.134601, 0.121821, 0.114401, 0.110229, 0.114401, 0.121821, 0.150127]"
s1c(C(=O)NCC(=O)NN=Cc2ccc(C([O-])=O)cc2)ccc1,"[0.099358, -0.146264, 0.557223, -0.678719, -0.373195, -0.116797, 0.542352, -0.596894, -0.260016, -0.211055, 0.031035, 0.044489, -0.117052, -0.120057, -0.047746, 0.713502, -0.824084, -0.8236, -0.120731, -0.127877, -0.112602, -0.118816, -0.169267, 0.349323, 0.144336, 0.122328, 0.351929, 0.096369, 0.099446, 0.119737, 0.119305, 0.119691, 0.146644, 0.137053, 0.170655]"
CC(C)(C)OC(=O)NCc1c(F)ccc(N)c1F,"[-0.430927, 0.458713, -0.430927, -0.430927, -0.391039, 0.748178, -0.678171, -0.487241, 0.037847, -0.162032, 0.230807, -0.163619, -0.241692, -0.177605, 0.164688, -0.700339, 0.141226, -0.121377, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.352131, 0.089773, 0.089773, 0.144599, 0.13649, 0.350853, 0.350853]"
CC(C)(C)C1CC(=O)Nc2c1cnn2Cc1cccs1,"[-0.388481, 0.24291, -0.388481, -0.388481, -0.006341, -0.312043, 0.646865, -0.676383, -0.410815, 0.206632, -0.127055, -0.030095, -0.44465, 0.087363, -0.074251, -0.005534, -0.163917, -0.114601, -0.196377, 0.051838, 0.110063, 0.110063, 0.110063, 0.110063, 0.110063, 0.110063, 0.110063, 0.110063, 0.110063, 0.068304, 0.134877, 0.134877, 0.354394, 0.132857, 0.128229, 0.128229, 0.127723, 0.12912, 0.16272]"
Cc1c(C(C)[NH3+])nnn1-c1cc(F)cc(F)c1F,"[-0.395179, 0.148969, 0.004478, 0.211597, -0.404449, -0.468587, -0.279663, -0.171679, 0.088937, 0.099607, -0.302725, 0.333458, -0.150611, -0.342372, 0.231951, -0.124786, 0.090022, -0.124978, 0.1535, 0.1535, 0.1535, 0.107721, 0.132994, 0.132994, 0.132994, 0.401267, 0.401267, 0.401267, 0.175919, 0.209088]"
Cc1ccccc1CS(=O)(=O)NC(C#N)C(C)C,"[-0.376406, 0.115512, -0.165053, -0.087597, -0.111482, -0.141926, 0.057462, -0.376429, 1.255144, -0.643443, -0.643443, -0.577055, 0.09709, 0.321482, -0.512492, 0.085682, -0.369655, -0.369655, 0.122051, 0.122051, 0.122051, 0.111651, 0.10656, 0.110282, 0.114156, 0.187296, 0.187296, 0.364294, 0.133059, 0.072903, 0.114769, 0.114769, 0.114769, 0.114769, 0.114769, 0.114769]"
COC(=O)C(CC(N)=O)n1ccnc1-c1ccc(CO)o1,"[-0.130306, -0.229376, 0.578632, -0.564723, -0.003761, -0.320971, 0.672674, -0.69956, -0.698016, -0.015849, -0.108195, -0.019225, -0.528518, 0.218239, 0.117325, -0.196532, -0.245091, 0.175042, 0.05316, -0.627155, -0.190026, 0.118044, 0.118044, 0.118044, 0.101917, 0.147634, 0.147634, 0.392253, 0.392253, 0.157155, 0.131626, 0.156617, 0.16846, 0.08654, 0.08654, 0.439467]"
COc1cccc2c1OCC(c1nccn1CCF)=C2,"[-0.125336, -0.239699, 0.155068, -0.221985, -0.101726, -0.156851, -0.000239, 0.11777, -0.259308, 0.043935, -0.040671, 0.250477, -0.563758, -0.035441, -0.118884, -0.012634, -0.092598, 0.089345, -0.205951, -0.138236, 0.107614, 0.107614, 0.107614, 0.131851, 0.113235, 0.116942, 0.086811, 0.086811, 0.126501, 0.14704, 0.120849, 0.120849, 0.073271, 0.073271, 0.136447]"
N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2Cl)c1,"[-0.486172, 0.316909, 0.049619, -0.072624, -0.067837, -0.05468, -0.11933, 1.091488, -0.614121, -0.614121, -0.223835, 0.135804, -0.400255, 0.218176, -0.125253, -0.176418, 0.318078, -0.153201, -0.264411, 0.011349, 0.155912, -0.026804, -0.094024, 0.157221, 0.143775, 0.145581, 0.11884, 0.13814, 0.168648, 0.159864, 0.163683]"
Cc1nonc1CSc1nnc(C2CC2)n1C1CC1,"[-0.38142, 0.212228, -0.287484, 0.071058, -0.262057, 0.140199, -0.194062, -0.038974, 0.192227, -0.371557, -0.378468, 0.291852, -0.097619, -0.202755, -0.212337, -0.087565, 0.088885, -0.235256, -0.247645, 0.154734, 0.135486, 0.160584, 0.152368, 0.18188, 0.122918, 0.127656, 0.112158, 0.124058, 0.122828, 0.105385, 0.129296, 0.131445, 0.134301, 0.105653]"
COC(=O)[C@@H]1CC(=O)N([C@@]23C[C@@H]4C[C@@](C)(C[C@@](C)(C4)C2)C3)C1,"[-0.131182, -0.23157, 0.619816, -0.624038, -0.109524, -0.289548, 0.550326, -0.677487, -0.205067, 0.253632, -0.238303, 0.046255, -0.21533, 0.200128, -0.384846, -0.236376, 0.200128, -0.384846, -0.21533, -0.259918, -0.259918, -0.033702, 0.1146, 0.1146, 0.1146, 0.111786, 0.137905, 0.137905, 0.088024, 0.088024, 0.052361, 0.078947, 0.078947, 0.105965, 0.105965, 0.105965, 0.082471, 0.082471, 0.105965, 0.105965, 0.105965, 0.078947, 0.078947, 0.092043, 0.092043, 0.092043, 0.092043, 0.091098, 0.091098]"
[O-]C(=O)c1cc(-c2oc(C=Nn3cnnc3)cc2)ccc1,"[-0.824438, 0.69582, -0.827342, -0.05981, -0.120079, 0.011869, 0.206337, -0.186135, 0.164101, 0.031726, -0.279718, 0.143909, 0.069554, -0.35077, -0.365214, 0.083663, -0.181885, -0.219241, -0.114654, -0.096216, -0.089197, 0.113933, 0.154178, 0.181843, 0.182278, 0.162058, 0.168364, 0.119488, 0.116246, 0.109332]"
CN(C)c1ccc(F)c(C(C)(O)C(F)(F)F)c1,"[-0.227172, -0.166344, -0.227172, 0.160807, -0.159091, -0.211511, 0.248038, -0.160862, -0.096466, 0.22438, -0.42962, -0.600228, 0.675543, -0.245267, -0.245267, -0.245267, -0.194618, 0.102419, 0.102419, 0.102419, 0.102419, 0.102419, 0.102419, 0.126001, 0.149781, 0.146623, 0.146623, 0.146623, 0.442195, 0.127757]"
Cc1nnsc1S(=O)c1ccccc1Cl,"[-0.405708, 0.242267, -0.166148, -0.17471, 0.23616, -0.237651, 0.649096, -0.658784, -0.1269, -0.07964, -0.090783, -0.047894, -0.147544, 0.123178, -0.087868, 0.147838, 0.147838, 0.147838, 0.131317, 0.1274, 0.123047, 0.14765]"
S(c1c(C(=O)N(C)C)cccc1)c1c(C=O)cc(F)cc1,"[-0.098234, 0.03753, -0.070069, 0.469926, -0.687016, -0.035462, -0.241366, -0.221401, -0.111335, -0.078277, -0.082787, -0.121215, 0.010965, -0.001432, 0.364883, -0.472583, -0.253498, 0.313812, -0.161038, -0.215643, -0.08079, 0.122418, 0.118662, 0.119572, 0.11785, 0.12187, 0.114327, 0.132364, 0.118376, 0.120877, 0.124336, 0.074723, 0.175071, 0.165238, 0.109345]"
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]"
CC1CCC(C)N(C(=O)Nc2nnc3ccccn23)C1,"[-0.364514, 0.061373, -0.154787, -0.18103, 0.184755, -0.39307, -0.226407, 0.640712, -0.690336, -0.500459, 0.413976, -0.400155, -0.42953, 0.296225, -0.187355, -0.05023, -0.152787, 0.033475, -0.059937, -0.056158, 0.107361, 0.107361, 0.107361, 0.050854, 0.076619, 0.076619, 0.086871, 0.086871, 0.045224, 0.116335, 0.116335, 0.116335, 0.371569, 0.157077, 0.133041, 0.144378, 0.132448, 0.091789, 0.091789]"
CCCn1ccc(N)c1C(=O)NCCN1CCOCC1,"[-0.323969, -0.096157, -0.035633, 0.016667, -0.065815, -0.368555, 0.228012, -0.693192, -0.201538, 0.538998, -0.686509, -0.39406, 0.019312, -0.058272, -0.236156, -0.081706, 0.044836, -0.354021, 0.042997, -0.073189, 0.102349, 0.102349, 0.102349, 0.073125, 0.073125, 0.084729, 0.084729, 0.131836, 0.150633, 0.338715, 0.338715, 0.325867, 0.072002, 0.072002, 0.07406, 0.07406, 0.075084, 0.075084, 0.069242, 0.069242, 0.069242, 0.069242, 0.075084, 0.075084]"
[NH3+]C1CCN2c3ccccc3Sc3cccc1c32,"[-0.475413, 0.172019, -0.219867, -0.016695, -0.137434, 0.140877, -0.202647, -0.089544, -0.121888, -0.129511, -0.027206, -0.066317, -0.02654, -0.130107, -0.113262, -0.157565, -0.055253, 0.112285, 0.399763, 0.399763, 0.399763, 0.096055, 0.115405, 0.115405, 0.090777, 0.090777, 0.123612, 0.109656, 0.111366, 0.121611, 0.123171, 0.113916, 0.133026]"
COC(=O)C(C)(c1ccccc1Cl)[NH+]1CC[NH2+]CC1,"[-0.125518, -0.227873, 0.532473, -0.529381, 0.119909, -0.424928, -0.060132, -0.100312, -0.094305, -0.059236, -0.154971, 0.102099, -0.071346, -0.04419, -0.086786, -0.041376, -0.192921, -0.041376, -0.086786, 0.118629, 0.118629, 0.118629, 0.163462, 0.163462, 0.163462, 0.140303, 0.118381, 0.123831, 0.145731, 0.328232, 0.138994, 0.138994, 0.142175, 0.142175, 0.379765, 0.379765, 0.142175, 0.142175, 0.138994, 0.138994]"
CC(C)(C)OC(=O)N1CCC(F)(c2ccccn2)CC1,"[-0.431958, 0.456153, -0.431958, -0.431958, -0.362169, 0.700358, -0.677547, -0.24699, 0.002031, -0.25602, 0.289239, -0.233891, 0.169261, -0.179402, -0.023782, -0.153076, 0.107608, -0.440052, -0.25602, 0.002031, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.125884, 0.080947, 0.080947, 0.116154, 0.116154, 0.134971, 0.122601, 0.127515, 0.091686, 0.116154, 0.116154, 0.080947, 0.080947]"
CC(C)(C)OC(=O)NC1CCC2(CC1)OCC([NH3+])CO2,"[-0.432361, 0.455381, -0.432361, -0.432361, -0.392967, 0.757806, -0.689257, -0.517157, 0.184189, -0.167991, -0.253003, 0.451796, -0.253003, -0.167991, -0.381481, 0.002897, 0.119342, -0.489215, 0.002897, -0.381481, 0.124809, 0.124809, 0.124809, 0.124809, 0.124809, 0.124809, 0.124809, 0.124809, 0.124809, 0.348857, 0.049857, 0.090156, 0.090156, 0.107841, 0.107841, 0.107841, 0.107841, 0.090156, 0.090156, 0.090741, 0.090741, 0.096676, 0.414231, 0.414231, 0.414231, 0.090741, 0.090741]"
O=C1Nc2sc(Br)cc2C2(CC2)N1,"[-0.771021, 0.716666, -0.435774, 0.138632, 0.036321, -0.015929, -0.068401, -0.188906, -0.105646, 0.284022, -0.284994, -0.284994, -0.48187, 0.398456, 0.157128, 0.130828, 0.130828, 0.130828, 0.130828, 0.382998]"
Cn1nc(C(F)(F)F)c(Br)c1C[NH3+],"[-0.271888, 0.226247, -0.322353, -0.089367, 0.773872, -0.249663, -0.249663, -0.249663, -0.06622, -0.022775, 0.042387, -0.013918, -0.415389, 0.147252, 0.147252, 0.147252, 0.146933, 0.146933, 0.390923, 0.390923, 0.390923]"
O=C([O-])Cc1ccc(S(=O)(=O)[O-])c(F)c1F,"[-0.826197, 0.750928, -0.83808, -0.310494, 0.064248, -0.134025, -0.076285, -0.217827, 1.320467, -0.768143, -0.768143, -0.777499, 0.190533, -0.124998, 0.121797, -0.119907, 0.126246, 0.126246, 0.128047, 0.133091]"
O=C([O-])c1cccnc1Sc1ncnc2ccsc12,"[-0.800029, 0.704301, -0.798189, -0.109553, -0.044322, -0.133946, 0.112604, -0.400922, 0.179385, -0.094804, 0.235744, -0.444783, 0.280779, -0.44621, 0.267292, -0.195818, -0.112304, 0.110518, -0.129823, 0.133878, 0.135466, 0.100545, 0.10219, 0.158942, 0.189058]"
COc1nsc2sc3c(=O)ccn(C)c3c12,"[-0.130718, -0.181439, 0.420402, -0.531867, 0.225098, -0.063016, 0.145737, -0.1997, 0.441508, -0.713673, -0.302511, 0.044701, 0.068204, -0.239607, 0.160397, -0.168135, 0.114525, 0.114525, 0.114525, 0.152528, 0.141798, 0.128906, 0.128906, 0.128906]"
CN(C)c1ccc(O)cc1I,"[-0.221753, -0.167072, -0.215898, 0.103671, -0.13529, -0.221876, 0.347516, -0.561113, -0.282856, 0.013418, -0.080705, 0.092074, 0.092074, 0.092074, 0.092074, 0.092074, 0.092074, 0.115922, 0.143682, 0.466232, 0.143682]"
CC([NH3+])c1nnc(Cc2c(F)ccc(F)c2F)o1,"[-0.395545, 0.144534, -0.475066, 0.327466, -0.330341, -0.354805, 0.414298, -0.243536, -0.10189, 0.244492, -0.143304, -0.216601, -0.172287, 0.16215, -0.137535, 0.142915, -0.119917, -0.210227, 0.141034, 0.141034, 0.141034, 0.151442, 0.411421, 0.411421, 0.411421, 0.163528, 0.163528, 0.162158, 0.167179]"
CCc1sc(C([NH3+])c2cccc(C)c2F)nc1C,"[-0.320647, -0.087655, -0.053851, 0.021083, 0.133049, 0.118807, -0.445438, -0.102062, -0.125805, -0.106117, -0.129748, 0.053814, -0.361821, 0.192945, -0.13984, -0.429335, 0.210906, -0.380879, 0.105193, 0.105193, 0.105193, 0.092128, 0.092128, 0.138094, 0.397586, 0.397586, 0.397586, 0.12427, 0.116311, 0.121301, 0.124843, 0.124843, 0.124843, 0.128499, 0.128499, 0.128499]"
CC(C)(C)c1nc2sc(C3CCCO3)nn2c1CO,"[-0.381264, 0.231084, -0.381264, -0.381264, 0.108328, -0.525038, 0.186993, 0.047849, 0.117341, 0.160146, -0.17628, -0.156135, 0.080739, -0.347241, -0.27777, 0.104028, -0.037042, 0.093412, -0.61714, 0.111343, 0.111343, 0.111343, 0.111343, 0.111343, 0.111343, 0.111343, 0.111343, 0.111343, 0.088362, 0.101638, 0.101638, 0.091098, 0.091098, 0.05906, 0.05906, 0.076886, 0.076886, 0.402708]"
COCC[NH2+]Cc1oc2ccc(C)cc2c1C(C)C,"[-0.135778, -0.298006, 0.034006, -0.032053, -0.18998, -0.069835, 0.138836, -0.215456, 0.186042, -0.198658, -0.162132, 0.142315, -0.369974, -0.199387, -0.033854, -0.110735, 0.125761, -0.360428, -0.360428, 0.096511, 0.096511, 0.096511, 0.074563, 0.074563, 0.116029, 0.116029, 0.364901, 0.364901, 0.145177, 0.145177, 0.140784, 0.112395, 0.116541, 0.116541, 0.116541, 0.117919, 0.054636, 0.107252, 0.107252, 0.107252, 0.107252, 0.107252, 0.107252]"
COc1c(Br)ccc2c(C(=O)[O-])c(NC(C)=O)sc12,"[-0.121612, -0.269088, 0.17216, 0.001154, -0.114509, -0.133547, -0.127494, 0.080449, -0.250447, 0.701759, -0.791357, -0.780893, 0.192535, -0.386311, 0.684629, -0.499768, -0.677068, 0.028847, -0.097494, 0.101551, 0.101551, 0.101551, 0.130735, 0.119582, 0.325807, 0.169092, 0.169092, 0.169092]"
CC(=O)c1nccc(CNC(=O)OC(C)(C)C)c1N,"[-0.466902, 0.51111, -0.57059, -0.032813, -0.371832, 0.051135, -0.147993, -0.00203, -0.003904, -0.494033, 0.749266, -0.657861, -0.384199, 0.456626, -0.433859, -0.433859, -0.433859, 0.239678, -0.604263, 0.144944, 0.144944, 0.144944, 0.088858, 0.12989, 0.099345, 0.099345, 0.343062, 0.125718, 0.125718, 0.125718, 0.125718, 0.125718, 0.125718, 0.125718, 0.125718, 0.125718, 0.351695, 0.351695]"
NC(=O)c1cncnc1C1CCCN(C(=O)C2CC2)C1,"[-0.66728, 0.637181, -0.694919, -0.181777, 0.1397, -0.432538, 0.279359, -0.415421, 0.284576, -0.072301, -0.146521, -0.150113, -0.031973, -0.15697, 0.531056, -0.679053, -0.151535, -0.208012, -0.208012, -0.051482, 0.392385, 0.392385, 0.131184, 0.102312, 0.08409, 0.08432, 0.08432, 0.090138, 0.090138, 0.084963, 0.084963, 0.120862, 0.118213, 0.118213, 0.118213, 0.118213, 0.08056, 0.08056]"
CCN1C(=O)NC(c2ccccc2OC(F)F)C(C(=O)OC)=C1C,"[-0.36115, 0.032497, -0.198648, 0.650582, -0.721664, -0.458673, 0.169964, -0.059548, -0.11299, -0.106586, -0.074838, -0.199529, 0.227182, -0.364103, 0.593831, -0.234964, -0.234964, -0.312237, 0.624044, -0.610931, -0.253904, -0.126285, 0.257363, -0.410434, 0.116938, 0.116938, 0.116938, 0.08645, 0.08645, 0.373176, 0.075132, 0.094987, 0.114537, 0.114891, 0.135408, 0.085704, 0.11235, 0.11235, 0.11235, 0.143796, 0.143796, 0.143796]"
C[NH+](C)C1CCC(NC(=O)c2occc2CSc2ccccc2)C1,"[-0.246449, 0.039423, -0.246449, 0.121906, -0.186402, -0.181566, 0.189641, -0.423961, 0.516524, -0.684333, -0.00144, -0.121383, 0.062363, -0.257613, 0.063295, -0.156102, -0.178523, 0.061927, -0.122677, -0.085231, -0.082044, -0.085231, -0.122677, -0.244807, 0.143524, 0.143524, 0.143524, 0.33549, 0.143524, 0.143524, 0.143524, 0.093968, 0.095942, 0.095942, 0.079149, 0.079149, 0.048563, 0.336755, 0.14078, 0.164063, 0.128468, 0.128468, 0.112375, 0.111044, 0.10561, 0.111044, 0.112375, 0.115742, 0.115742]"
Nc1occc1C(=O)c1ccccc1C(F)(F)F,"[-0.632741, 0.492733, -0.212675, -0.015996, -0.213164, -0.278005, 0.408426, -0.608088, -0.004547, -0.105754, -0.073192, -0.084444, -0.084345, -0.154021, 0.771236, -0.25536, -0.247918, -0.264408, 0.390941, 0.390941, 0.136204, 0.148261, 0.127182, 0.120242, 0.122104, 0.126388]"
COc1ccc(CN2C=NS(=O)(=O)c3cccnc32)cc1,"[-0.128354, -0.248947, 0.260686, -0.225306, -0.114548, 0.034293, -0.081195, -0.102248, 0.276805, -0.558199, 1.228333, -0.643995, -0.643995, -0.245274, -0.00022, -0.152958, 0.140048, -0.376018, 0.331932, -0.114548, -0.225306, 0.105762, 0.105762, 0.105762, 0.130495, 0.110767, 0.110217, 0.110217, 0.152212, 0.15401, 0.146301, 0.116249, 0.110767, 0.130495]"
P([O-])([O-])(=O)CCn1c2nc(N)[nH]c(=O)c2nc1,"[1.334527, -0.921617, -0.919051, -0.927397, -0.426583, 0.035064, -0.063815, 0.267361, -0.523033, 0.581768, -0.690447, -0.472023, 0.51588, -0.577502, -0.119401, -0.393683, 0.104928, 0.080057, 0.071408, 0.060986, 0.074337, 0.326935, 0.231889, 0.248704, 0.100708]"
COCC(C)NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,"[-0.132353, -0.297906, 0.001169, 0.194234, -0.389118, -0.429092, 0.587371, -0.670388, -0.212545, -0.10274, 0.246041, -0.263388, -0.455473, 0.150642, 0.039421, -0.124304, -0.195759, 0.155032, 0.141758, -0.225379, -0.293826, 0.081843, -0.208502, 0.072087, -0.275835, 0.092941, 0.092941, 0.092941, 0.065335, 0.065335, 0.055187, 0.119563, 0.119563, 0.119563, 0.344355, 0.173577, 0.133636, 0.133636, 0.133636, 0.10913, 0.135551, 0.131395, 0.073771, 0.073771, 0.096821, 0.096821, 0.073771, 0.073771]"
Cc1ccc(S(=O)(=O)c2c(N)nc[nH]c2=O)cc1,"[-0.38413, 0.195329, -0.156617, -0.069732, -0.132245, 1.135545, -0.664697, -0.664697, -0.499726, 0.528545, -0.607769, -0.542086, 0.315146, -0.360551, 0.592389, -0.65389, -0.069732, -0.156617, 0.126981, 0.126981, 0.126981, 0.129637, 0.123647, 0.384174, 0.384174, 0.148571, 0.3911, 0.123647, 0.129637]"
P([O-])([O-])(=O)CCn1nnc(Cn2c(=O)[nH]c(=O)cc2)c1,"[1.363381, -1.027354, -1.027354, -1.034692, -0.439216, -0.002302, 0.179003, -0.201883, -0.315062, 0.112981, -0.057121, -0.135933, 0.648893, -0.613074, -0.480479, 0.604127, -0.604936, -0.369851, 0.111471, -0.170894, 0.103802, 0.103802, 0.089262, 0.089262, 0.118665, 0.118665, 0.364466, 0.16838, 0.135108, 0.168883]"
O=S(=O)(C=CS(=O)(=O)c1ccccc1)c1ccccc1,"[-0.64123, 1.141074, -0.64123, -0.20179, -0.20179, 1.141074, -0.64123, -0.64123, -0.127651, -0.076586, -0.085504, -0.055109, -0.085504, -0.076586, -0.127651, -0.076586, -0.085504, -0.055109, -0.085504, -0.076586, 0.209583, 0.209583, 0.131714, 0.127721, 0.121662, 0.127721, 0.131714, 0.131714, 0.127721, 0.121662, 0.127721, 0.131714]"
Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1,"[-0.405106, 0.233514, -0.219652, 0.145201, -0.363427, -0.366179, 0.554606, -0.612976, -0.216138, -0.107634, 0.568492, -0.639839, -0.155998, -0.032727, -0.142677, -0.126418, -0.123246, -0.146026, -0.006161, 0.161464, 0.151651, 0.164629, 0.0592, 0.108201, 0.107893, 0.113826, 0.109452, 0.110513, 0.114816, 0.083314, 0.089924, 0.077947, 0.089811, 0.064282, 0.074794, 0.06877, 0.070314, 0.071939, 0.089023, 0.095706, 0.08492]"
[O-][N+](=O)C1=C2N(C[NH+](CC)C1)CCN2CC1OCOC1,"[-0.570801, 0.605577, -0.594107, -0.161338, 0.274268, -0.136254, 0.036095, -0.027056, 0.011395, -0.361186, -0.078187, -0.035192, -0.049341, -0.042726, -0.107375, 0.160391, -0.357819, 0.233581, -0.347709, -0.007847, 0.149746, 0.136814, 0.338059, 0.119609, 0.117567, 0.12141, 0.131853, 0.127651, 0.148318, 0.137445, 0.10803, 0.109566, 0.110303, 0.115397, 0.105376, 0.106802, 0.077801, 0.07689, 0.047916, 0.078085, 0.09099]"
N#Cc1c(-c2ccccc2)cn(-c2ccccc2)c1N,"[-0.64058, 0.382872, -0.250108, -0.019941, 0.073816, -0.144431, -0.095025, -0.113535, -0.095025, -0.144431, -0.157683, -0.07132, 0.175903, -0.174366, -0.079021, -0.105517, -0.079021, -0.174366, 0.357001, -0.677597, 0.108882, 0.10783, 0.106798, 0.10783, 0.108882, 0.147005, 0.130617, 0.11514, 0.109231, 0.11514, 0.130617, 0.372202, 0.372202]"
s1c(C#C[C@H](N(O)C(=O)N)C)ccc1Cc1ccc(F)cc1,"[0.010595, 0.059664, -0.143498, -0.121521, 0.183114, -0.10613, -0.47309, 0.683219, -0.719739, -0.725445, -0.380791, -0.142391, -0.190296, 0.06129, -0.198659, 0.086997, -0.121384, -0.232237, 0.291689, -0.175063, -0.232237, -0.121384, 0.07788, 0.433827, 0.397869, 0.397869, 0.122422, 0.122422, 0.122422, 0.139164, 0.142019, 0.11298, 0.11298, 0.115798, 0.146922, 0.146922, 0.115798]"
OC(=CC=CN1CCCc2ccccc21)C=[N+]1CCCc2ccccc21,"[-0.521772, 0.195723, -0.141254, -0.215784, 0.072901, 0.003072, -0.044492, -0.143769, -0.162123, 0.040991, -0.144807, -0.107584, -0.087692, -0.184108, 0.091212, -0.039482, 0.016604, -0.051156, -0.142939, -0.160914, 0.041991, -0.141146, -0.103383, -0.088945, -0.181539, 0.09279, 0.447525, 0.148436, 0.127873, 0.141108, 0.104598, 0.104598, 0.091705, 0.091705, 0.094407, 0.094407, 0.118101, 0.111392, 0.11107, 0.13563, 0.145578, 0.098072, 0.098072, 0.089845, 0.089845, 0.093654, 0.093654, 0.115042, 0.110624, 0.112929, 0.137733]"
C#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1,"[-0.370957, -0.039768, 0.117289, -0.117242, -0.101046, -0.052524, 0.579381, -0.407714, 0.038082, 0.041248, -0.226598, 0.270454, -0.389594, -0.389594, -0.389594, 0.038082, -0.407714, 0.038082, -0.407714, -0.101046, -0.117242, 0.278829, 0.123454, 0.119768, 0.079756, 0.079756, 0.088144, 0.088144, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.108404, 0.079756, 0.079756, 0.079756, 0.079756, 0.119768, 0.123454]"
COC(=O)c1cccc(C(=O)OC)c1I,"[-0.124396, -0.246811, 0.606351, -0.585282, -0.079699, -0.089816, -0.069951, -0.089816, -0.079699, 0.606351, -0.585282, -0.246811, -0.124396, 0.012649, -0.029802, 0.117615, 0.117615, 0.117615, 0.145128, 0.130464, 0.145128, 0.117615, 0.117615, 0.117615]"
N#Cc1cccc(NC(=O)N2CCn3c(n[nH]c3=O)C2)c1,"[-0.52372, 0.33186, 0.048111, -0.142091, -0.066236, -0.176341, 0.270923, -0.450057, 0.660366, -0.650106, -0.239783, -0.050249, -0.02139, -0.191892, 0.288596, -0.395362, -0.255878, 0.612283, -0.712717, -0.090707, -0.215877, 0.13138, 0.125269, 0.131031, 0.35353, 0.114338, 0.114338, 0.1033, 0.1033, 0.389718, 0.119164, 0.119164, 0.165738]"
Cc1cc2c(c(N)nn2C)c(Nc2ccccc2)n1,"[-0.402432, 0.333268, -0.344012, 0.153956, -0.290553, 0.383047, -0.719297, -0.53568, 0.159062, -0.238794, 0.406685, -0.369734, 0.243393, -0.213866, -0.083876, -0.13993, -0.083876, -0.213866, -0.513803, 0.127344, 0.127344, 0.127344, 0.140392, 0.366683, 0.366683, 0.123129, 0.123129, 0.123129, 0.296169, 0.115753, 0.106947, 0.103561, 0.106947, 0.115753]"
O=C([O-])c1c(Br)c(CO)nc2c1C[NH2+]C2,"[-0.770917, 0.693666, -0.791203, -0.063517, 0.004478, -0.073848, 0.189538, 0.073606, -0.622147, -0.428339, 0.211735, -0.005261, -0.030112, -0.180286, -0.077291, 0.064667, 0.064667, 0.445628, 0.126303, 0.126303, 0.381427, 0.381427, 0.13974, 0.13974]"
CC1CCCCN1C(=O)c1nnc2sc(-c3ccccc3F)nn12,"[-0.389072, 0.167145, -0.180347, -0.117425, -0.149497, -0.006706, -0.163382, 0.471033, -0.644372, 0.130037, -0.298822, -0.335891, 0.19098, 0.098608, 0.175572, -0.102235, -0.079316, -0.115753, -0.035227, -0.227669, 0.281914, -0.153581, -0.231552, 0.083171, 0.120099, 0.120099, 0.120099, 0.048208, 0.090871, 0.090871, 0.074144, 0.074144, 0.085544, 0.085544, 0.0873, 0.0873, 0.135278, 0.124622, 0.124782, 0.163487]"
CN1CCc2c1cc(O)c1c2CC(O)(C[NH3+])CO1,"[-0.220099, -0.192612, -0.009907, -0.160404, -0.058232, 0.134179, -0.35059, 0.242832, -0.554472, 0.041171, -0.020217, -0.250487, 0.290106, -0.618313, -0.047214, -0.436432, -0.059177, -0.260213, 0.100806, 0.100806, 0.100806, 0.066696, 0.066696, 0.089928, 0.089928, 0.149982, 0.465188, 0.111344, 0.111344, 0.432173, 0.121916, 0.121916, 0.39842, 0.39842, 0.39842, 0.102646, 0.102646]"
COCn1c(C(N)=O)cc2c(OCc3ccccc3)cccc12,"[-0.1253, -0.305277, 0.1331, -0.103566, -0.002214, 0.603976, -0.667291, -0.708848, -0.230644, -0.09004, 0.229013, -0.296095, 0.028147, 0.05449, -0.140527, -0.099306, -0.109582, -0.099306, -0.140527, -0.254725, -0.068983, -0.232159, 0.14647, 0.096036, 0.096036, 0.096036, 0.089641, 0.089641, 0.38761, 0.38761, 0.15247, 0.087527, 0.087527, 0.112197, 0.107623, 0.106386, 0.107623, 0.112197, 0.128666, 0.110828, 0.123539]"
[O-]C(=O)c1c(O)cc(N=CC2=C(O)[C@H](C)CCC2)cc1,"[-0.8304, 0.737728, -0.83219, -0.218547, 0.325953, -0.554612, -0.340676, 0.243354, -0.371504, 0.14426, -0.167605, 0.291896, -0.502576, -0.003254, -0.3515, -0.149917, -0.124851, -0.140649, -0.235408, -0.086919, 0.467507, 0.15685, 0.081056, 0.37394, 0.074696, 0.108585, 0.100552, 0.112588, 0.078002, 0.076932, 0.071968, 0.072514, 0.078941, 0.072424, 0.122829, 0.118032]"
COCCN1C(=O)c2ccccc2NC1c1cc(C(=O)OC)c(C)o1,"[-0.135411, -0.304509, 0.044666, -0.05646, -0.190015, 0.511388, -0.673051, -0.16997, -0.071725, -0.145987, -0.051693, -0.214138, 0.244539, -0.456436, 0.183737, 0.127063, -0.238377, -0.239002, 0.62412, -0.633677, -0.238409, -0.131268, 0.337686, -0.424081, -0.170058, 0.09528, 0.09528, 0.09528, 0.065757, 0.065757, 0.092247, 0.092247, 0.108364, 0.108277, 0.105814, 0.134617, 0.346853, 0.11339, 0.172476, 0.111227, 0.111227, 0.111227, 0.148582, 0.148582, 0.148582]"
S=c1n2c(n[nH]1)[nH]c1c(c2=O)[C@@](CC)(C)Cc2c-1cccc2,"[-0.728102, 0.384754, -0.224801, 0.451312, -0.411893, -0.129659, -0.340829, 0.24087, -0.256176, 0.548416, -0.549839, 0.193445, -0.131423, -0.319166, -0.388317, -0.235972, 0.107303, -0.042658, -0.118665, -0.107852, -0.062801, -0.155198, 0.396917, 0.385185, 0.073672, 0.073672, 0.103007, 0.103007, 0.103007, 0.113875, 0.113875, 0.113875, 0.105208, 0.105208, 0.136715, 0.116602, 0.110223, 0.123203]"
CC(C)CNc1[nH]c(=O)n(C(C)C)c(=O)c1C#N,"[-0.368112, 0.10357, -0.368112, -0.020534, -0.336814, 0.438523, -0.434119, 0.686676, -0.648649, -0.290345, 0.251258, -0.393385, -0.393385, 0.545825, -0.601922, -0.370027, 0.372666, -0.573545, 0.108549, 0.108549, 0.108549, 0.061607, 0.108549, 0.108549, 0.108549, 0.093555, 0.093555, 0.332972, 0.383588, 0.063582, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045]"
CCC(CO)([NH2+]Cc1cc(F)c(O)c(F)c1)c1ccccc1,"[-0.322473, -0.177393, 0.171214, 0.031137, -0.574752, -0.26246, -0.046713, 0.09751, -0.282772, 0.194455, -0.13822, 0.093941, -0.50062, 0.194455, -0.13822, -0.282772, 0.004236, -0.125928, -0.094181, -0.092372, -0.094181, -0.125928, 0.114384, 0.114384, 0.114384, 0.10627, 0.10627, 0.09327, 0.09327, 0.403309, 0.349219, 0.349219, 0.124016, 0.124016, 0.169401, 0.474737, 0.169401, 0.118985, 0.109438, 0.109649, 0.109438, 0.118985]"
Cc1ccc(CN(C)CC([NH3+])Cc2ccccc2)o1,"[-0.410045, 0.276827, -0.289766, -0.256315, 0.19345, -0.106285, -0.143912, -0.236702, -0.104673, 0.183553, -0.465079, -0.24675, 0.104314, -0.160008, -0.093051, -0.115147, -0.093051, -0.160008, -0.235867, 0.135579, 0.135579, 0.135579, 0.155399, 0.15313, 0.086893, 0.086893, 0.097269, 0.097269, 0.097269, 0.084384, 0.084384, 0.083166, 0.391168, 0.391168, 0.391168, 0.106612, 0.106612, 0.111546, 0.104659, 0.106582, 0.104659, 0.111546]"
[O-]C(=O)c1cc2c(cc1)O[C@]1(C(C)(C)CCC[C@@H]1C)C2,"[-0.840316, 0.693162, -0.841389, -0.115403, -0.129887, 0.00181, 0.234104, -0.230211, -0.083455, -0.303471, 0.218018, 0.15133, -0.386253, -0.374324, -0.172477, -0.123183, -0.150601, 0.004769, -0.355722, -0.241267, 0.117455, 0.13657, 0.106941, 0.106324, 0.113844, 0.107258, 0.108946, 0.103999, 0.113572, 0.073593, 0.077052, 0.067304, 0.072287, 0.066195, 0.073565, 0.060879, 0.106314, 0.104811, 0.108837, 0.111428, 0.107593]"
Nc1ncnc2c1nc(N)n2C1OC(CO)C(O)C1O,"[-0.638047, 0.436667, -0.593023, 0.271986, -0.54928, 0.290318, -0.032094, -0.613606, 0.534574, -0.687034, -0.233221, 0.254414, -0.36331, 0.115446, 0.062677, -0.627169, 0.115446, -0.601694, 0.145434, -0.620549, 0.378014, 0.378014, 0.082541, 0.35317, 0.35317, 0.069813, 0.069913, 0.068632, 0.068632, 0.451014, 0.069913, 0.455529, 0.081381, 0.452328]"
O=C1/C(=C(O)\C=C\C=C\C)[C@@H]2[C@@](O)(C)C(=O)[C@@]1(C)[C@H](OCCCC)C2,"[-0.565439, 0.423185, -0.252021, 0.37288, -0.492569, -0.240739, -0.037275, -0.156027, 0.008798, -0.339253, -0.047956, 0.256047, -0.612377, -0.425997, 0.392819, -0.481129, -0.079867, -0.366867, 0.173994, -0.335313, 0.062867, -0.173467, -0.066267, -0.325933, -0.237653, 0.451119, 0.134146, 0.11915, 0.115944, 0.096418, 0.119446, 0.119446, 0.119446, 0.091134, 0.436426, 0.135015, 0.135015, 0.135015, 0.118907, 0.118907, 0.118907, 0.066092, 0.063603, 0.063603, 0.080844, 0.080844, 0.062787, 0.062787, 0.097611, 0.097611, 0.097611, 0.103861, 0.103861]"
CCOC(=O)C1(Cc2ccccc2)CCCC(=O)C1,"[-0.359721, 0.119685, -0.271661, 0.583557, -0.601122, 0.036901, -0.220804, 0.110226, -0.151597, -0.095749, -0.109688, -0.095749, -0.151597, -0.18561, -0.101913, -0.264711, 0.566665, -0.602027, -0.314628, 0.118215, 0.118215, 0.118215, 0.072581, 0.072581, 0.102049, 0.102049, 0.113008, 0.106787, 0.10548, 0.106787, 0.113008, 0.092091, 0.092091, 0.084332, 0.084332, 0.124965, 0.124965, 0.128897, 0.128897]"
Cc1sc(-n2cnnn2)c(C(=O)NCC(O)c2ccccc2)c1C,"[-0.359067, 0.050446, 0.042226, 0.020373, 0.131967, 0.125446, -0.331509, -0.109171, -0.158111, -0.16436, 0.558738, -0.630495, -0.379007, -0.031881, 0.197411, -0.6171, 0.023962, -0.137072, -0.097005, -0.110213, -0.095689, -0.149398, 0.068373, -0.354938, 0.13721, 0.13721, 0.13721, 0.182017, 0.336982, 0.093082, 0.093082, 0.044951, 0.431904, 0.107071, 0.107195, 0.106476, 0.107195, 0.107071, 0.125805, 0.125805, 0.125805]"
O=C(N1[C@@H](C#N)c2c(cccc2)-n2nncc2C1)c1c(C)cccc1,"[-0.618668, 0.523674, -0.188718, 0.048979, 0.295716, -0.467707, -0.018673, 0.103907, -0.147908, -0.063768, -0.078307, -0.110552, 0.084785, -0.171701, -0.284679, -0.086449, 0.093857, -0.090275, -0.12023, 0.145072, -0.380202, -0.155405, -0.081529, -0.100401, -0.105875, 0.164631, 0.137272, 0.127813, 0.119367, 0.143381, 0.178979, 0.130553, 0.130553, 0.127127, 0.127127, 0.127127, 0.117617, 0.108905, 0.112491, 0.12211]"
COc1ccccc1N1CC[NH+](CC(C)(C)C[NH3+])CC1,"[-0.134182, -0.216003, 0.173824, -0.232749, -0.098111, -0.125184, -0.183952, 0.063226, -0.212181, -0.059249, -0.069354, -0.00123, -0.113152, 0.191845, -0.420402, -0.420402, -0.024582, -0.440402, -0.069354, -0.059249, 0.107497, 0.107497, 0.107497, 0.127485, 0.109064, 0.107161, 0.120018, 0.095407, 0.095407, 0.129762, 0.129762, 0.309185, 0.127552, 0.127552, 0.129763, 0.129763, 0.129763, 0.129763, 0.129763, 0.129763, 0.113198, 0.113198, 0.398231, 0.398231, 0.398231, 0.129762, 0.129762, 0.095407, 0.095407]"
CCC([NH3+])(C(=O)[O-])C1CC[NH+](Cc2ccccc2)C1,"[-0.326021, -0.156611, 0.114709, -0.480668, 0.643694, -0.756042, -0.78507, -0.044879, -0.170532, -0.048364, 0.042448, -0.110439, 0.061722, -0.149448, -0.091556, -0.097659, -0.091556, -0.149448, -0.087799, 0.111795, 0.111795, 0.111795, 0.101431, 0.101431, 0.397061, 0.397061, 0.397061, 0.09604, 0.101061, 0.101061, 0.114492, 0.114492, 0.325182, 0.132411, 0.132411, 0.122676, 0.109881, 0.108101, 0.109881, 0.122676, 0.131862, 0.131862]"
CCn1c(=O)c(C2C(=O)Nc3ccccc32)nc2ccccc12,"[-0.350802, 0.023046, -0.08842, 0.426536, -0.610006, 0.159676, -0.194446, 0.587943, -0.657503, -0.408495, 0.188498, -0.201319, -0.085008, -0.129936, -0.125478, -0.009456, -0.358155, 0.137347, -0.140668, -0.106928, -0.059262, -0.192943, 0.12309, 0.118055, 0.118055, 0.118055, 0.093739, 0.093739, 0.151524, 0.400614, 0.135854, 0.110002, 0.109265, 0.116439, 0.126256, 0.119729, 0.120865, 0.1405]"
CC(C)([NH2+]CC(O)COC1CCCc2ccccc21)c1nccs1,"[-0.438379, 0.31007, -0.421177, -0.255503, -0.070356, 0.203012, -0.600345, -0.026984, -0.309933, 0.177822, -0.197663, -0.099053, -0.170013, 0.069992, -0.16657, -0.106312, -0.119717, -0.141883, -0.013519, 0.086343, -0.372591, 0.04165, -0.222405, 0.108959, 0.146846, 0.146846, 0.146846, 0.146846, 0.146846, 0.146846, 0.351571, 0.351571, 0.130971, 0.130971, 0.06128, 0.410285, 0.076579, 0.076579, 0.048294, 0.083457, 0.083457, 0.068684, 0.068684, 0.086456, 0.086456, 0.109085, 0.103251, 0.105477, 0.10387, 0.128366, 0.188137]"
CC(C)(C)c1cnnn1-c1cccc(N2CC[NH2+]CC2)c1,"[-0.384577, 0.231209, -0.384577, -0.384577, 0.075681, -0.102958, -0.310722, -0.230879, 0.102151, 0.149141, -0.204585, -0.056163, -0.210942, 0.207382, -0.167171, -0.064966, -0.027771, -0.195791, -0.027771, -0.064966, -0.269514, 0.114863, 0.114863, 0.114863, 0.114863, 0.114863, 0.114863, 0.114863, 0.114863, 0.114863, 0.15697, 0.132379, 0.114956, 0.129016, 0.100569, 0.100569, 0.113379, 0.113379, 0.37404, 0.37404, 0.113379, 0.113379, 0.100569, 0.100569, 0.151411]"
Cc1nc(C(=O)Cc2ccc3nccnc3c2)ccc1F,"[-0.401576, 0.212882, -0.362058, 0.085598, 0.479775, -0.532762, -0.309003, 0.144771, -0.126839, -0.152283, 0.171515, -0.378221, 0.081011, 0.079836, -0.377462, 0.181276, -0.221125, -0.10455, -0.169225, 0.215055, -0.134367, 0.137957, 0.137957, 0.137957, 0.143263, 0.143263, 0.132129, 0.126361, 0.110011, 0.110011, 0.133725, 0.134328, 0.170786]"
COC(=O)C1C2C=CC3C(C(=O)OC)C4C=CC1C4C23,"[-0.128984, -0.251987, 0.626518, -0.610344, -0.181343, -0.025113, -0.126632, -0.126632, -0.025113, -0.181343, 0.626518, -0.610344, -0.251987, -0.128984, -0.025113, -0.126632, -0.126632, -0.025113, -0.062937, -0.062937, 0.112349, 0.112349, 0.112349, 0.127878, 0.072621, 0.106559, 0.106559, 0.072621, 0.127878, 0.112349, 0.112349, 0.112349, 0.072621, 0.106559, 0.106559, 0.072621, 0.089285, 0.089285]"
OCCNc1nc(-c2cccc3ccsc23)ncc1F,"[-0.637672, 0.111612, -0.014268, -0.340747, 0.329137, -0.52964, 0.392359, -0.038312, -0.127442, -0.100087, -0.133802, 0.068229, -0.171172, -0.166051, 0.019074, -0.027785, -0.49205, 0.027613, 0.100049, -0.129216, 0.44124, 0.06227, 0.06227, 0.078716, 0.078716, 0.333915, 0.120101, 0.11023, 0.121937, 0.138656, 0.173836, 0.138282]"
S(=O)(=O)([C@@]12[C@@](O)([C@H]3C(=C)[C@@H]1CCC3)CCCC2)C,"[1.206679, -0.727451, -0.70853, -0.081667, 0.303205, -0.61531, -0.109483, 0.127505, -0.389862, -0.063592, -0.139568, -0.127109, -0.14555, -0.210579, -0.111244, -0.123515, -0.162647, -0.516298, 0.439099, 0.094882, 0.139765, 0.139765, 0.084139, 0.082415, 0.082415, 0.070924, 0.070924, 0.079257, 0.079257, 0.090797, 0.090797, 0.070616, 0.070616, 0.082964, 0.082964, 0.091141, 0.091141, 0.187047, 0.187047, 0.187047]"
S1(=O)(=O)N=C(c2occc2)C=C(C(=O)Nc2cc(O)ccc2)N1C,"[1.257462, -0.600306, -0.600306, -0.568702, 0.318522, 0.114196, -0.140525, 0.058047, -0.19366, -0.167729, -0.357427, 0.150922, 0.530327, -0.58431, -0.404422, 0.268262, -0.350027, 0.354451, -0.566802, -0.257516, -0.053979, -0.243127, -0.164535, -0.226359, 0.151182, 0.159164, 0.164241, 0.159112, 0.381151, 0.157887, 0.465891, 0.133497, 0.112603, 0.131587, 0.137076, 0.137076, 0.137076]"
COc1ccc(C2(C[NH3+])CC23CCCC3)c(F)c1,"[-0.130697, -0.239447, 0.295474, -0.264659, -0.0794, -0.115774, 0.027848, -0.002095, -0.426299, -0.329544, 0.128008, -0.165562, -0.114859, -0.114859, -0.165562, 0.277942, -0.14968, -0.366742, 0.107673, 0.107673, 0.107673, 0.131753, 0.121496, 0.10212, 0.10212, 0.389219, 0.389219, 0.389219, 0.127364, 0.127364, 0.072708, 0.072708, 0.067426, 0.067426, 0.067426, 0.067426, 0.072708, 0.072708, 0.172475]"
O=C1N2C=C(/C=C/C(=O)N)C[C@H]2C(=O)N(COC)c2c1cccc2,"[-0.628636, 0.496538, -0.117895, -0.03698, 0.049583, -0.046122, -0.283493, 0.646861, -0.762047, -0.683348, -0.192459, 0.005061, 0.509048, -0.58959, -0.229436, 0.14183, -0.302192, -0.123609, 0.150897, -0.13493, -0.081616, -0.100734, -0.054132, -0.174392, 0.149862, 0.116651, 0.156756, 0.385424, 0.385424, 0.113182, 0.113182, 0.124372, 0.094686, 0.094686, 0.096538, 0.096538, 0.096538, 0.124993, 0.123101, 0.120805, 0.14906]"
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]"
O1c2c(cc3c(c2)C2=CC(O)C4OC(C)(C)OC4C2[NH2+]C3)OC1,"[-0.268293, 0.158864, 0.172005, -0.253595, 0.03329, -0.002997, -0.236977, 0.012834, -0.205968, 0.210695, -0.635025, 0.067649, -0.391601, 0.552993, -0.469433, -0.47369, -0.38881, 0.09203, 0.049397, -0.211534, -0.032117, -0.263427, 0.216696, 0.156729, 0.155127, 0.133898, 0.062088, 0.44294, 0.070139, 0.138634, 0.137597, 0.141084, 0.141475, 0.139717, 0.139451, 0.080988, 0.139062, 0.368076, 0.371995, 0.132174, 0.126208, 0.095142, 0.094491]"
Cc1cc(C(N)=O)nc2cc(Cl)cc(Cl)c12,"[-0.390559, 0.215154, -0.231975, 0.149575, 0.601174, -0.666203, -0.711524, -0.444589, 0.252915, -0.244161, 0.190756, -0.110667, -0.232594, 0.149972, -0.08715, -0.09372, 0.130831, 0.130831, 0.130831, 0.147594, 0.398523, 0.398523, 0.151231, 0.165232]"
COC(=O)C1=C(C(=O)OC)OC(C)(OC)C(C)(OC)O1,"[-0.130337, -0.232477, 0.586113, -0.567955, -0.000791, -0.000791, 0.586113, -0.567955, -0.232477, -0.130337, -0.273419, 0.380464, -0.455821, -0.309964, -0.113207, 0.380464, -0.455821, -0.309964, -0.113207, -0.273419, 0.120027, 0.120027, 0.120027, 0.120027, 0.120027, 0.120027, 0.149704, 0.149704, 0.149704, 0.102734, 0.102734, 0.102734, 0.149704, 0.149704, 0.149704, 0.102734, 0.102734, 0.102734]"
Cc1ccc2c(C#N)c3c(nc2c1C)CC[NH+](C)C3,"[-0.371441, 0.114082, -0.130888, -0.143292, 0.003209, -0.006526, 0.322199, -0.463448, -0.004489, 0.239107, -0.390303, 0.151288, 0.036732, -0.356708, -0.230178, -0.037856, 0.04706, -0.246503, -0.089349, 0.124202, 0.124202, 0.124202, 0.121831, 0.116166, 0.117259, 0.117259, 0.117259, 0.130198, 0.130198, 0.127656, 0.127656, 0.34167, 0.147207, 0.147207, 0.147207, 0.147962, 0.147962]"
Cc1nc(Nc2nccs2)cc(C2CCN2c2cccnc2)n1,"[-0.440172, 0.486501, -0.356289, 0.404474, -0.360385, 0.338899, -0.535814, 0.032954, -0.3137, 0.013586, -0.332534, 0.27847, 0.062689, -0.188035, -0.01988, -0.287216, 0.136213, -0.115491, -0.126445, 0.090673, -0.415353, 0.023929, -0.51255, 0.151355, 0.141454, 0.145579, 0.397442, 0.100253, 0.154477, 0.16978, 0.081436, 0.082176, 0.102324, 0.077677, 0.076003, 0.127633, 0.128769, 0.092349, 0.106771]"
O=c1[nH]nc(-c2cc3ccccc3o2)cc1C(F)(F)F,"[-0.64936, 0.529789, -0.151106, -0.192245, 0.115785, 0.158651, -0.258367, 0.011776, -0.126068, -0.125032, -0.085583, -0.203488, 0.213045, -0.230033, -0.042594, -0.239359, 0.788233, -0.249162, -0.249162, -0.249162, 0.378296, 0.184924, 0.12356, 0.111084, 0.113133, 0.145992, 0.176453]"
Brc1c(NCC=C)nc(SC)nc1CCO,"[-0.062317, -0.169609, 0.405381, -0.357221, 0.03581, -0.053597, -0.329821, -0.537088, 0.36708, -0.078444, -0.338138, -0.466199, 0.28265, -0.236206, 0.151356, -0.635593, 0.314144, 0.072893, 0.072893, 0.108693, 0.140871, 0.140871, 0.144181, 0.144181, 0.144181, 0.102433, 0.102433, 0.047705, 0.047705, 0.438774]"
S=C(N/N=C/C([N+]([O-])=O)=C/Nc1ccccc1)N[NH3+],"[-0.639087, 0.37977, -0.20169, -0.196023, 0.019769, -0.083685, 0.609828, -0.489204, -0.506881, 0.097774, -0.232207, 0.207046, -0.197226, -0.072979, -0.110496, -0.081256, -0.184175, -0.231604, -0.281498, 0.370028, 0.156254, 0.170877, 0.327653, 0.147188, 0.112642, 0.110757, 0.115757, 0.140253, 0.360554, 0.403672, 0.375228, 0.402962]"
CC1=C(S(=O)(=O)c2ccccc2)CC(C#N)CC1,"[-0.407447, 0.218338, -0.212715, 1.107219, -0.664913, -0.664913, -0.120585, -0.082669, -0.084496, -0.065168, -0.084496, -0.082669, -0.16312, 0.008539, 0.35212, -0.545609, -0.15341, -0.175724, 0.137134, 0.137134, 0.137134, 0.127257, 0.124045, 0.11971, 0.124045, 0.127257, 0.109314, 0.109314, 0.136155, 0.099151, 0.099151, 0.117458, 0.117458]"
COc1cccc(Cl)c1C(=O)NCC(O)Cc1ccccc1,"[-0.130473, -0.212945, 0.268181, -0.241735, -0.031625, -0.201037, 0.141836, -0.082609, -0.235583, 0.576237, -0.714778, -0.381197, -0.035159, 0.235567, -0.634733, -0.262129, 0.110504, -0.158417, -0.091536, -0.114216, -0.091536, -0.158417, 0.110676, 0.110676, 0.110676, 0.139777, 0.125906, 0.140114, 0.359514, 0.093083, 0.093083, 0.026765, 0.409056, 0.101056, 0.101056, 0.104214, 0.104833, 0.106267, 0.104833, 0.104214]"
CC1CCCC(NC(=O)c2cnc3c(c2)c(=O)nc([O-])n3C2CC2)C1,"[-0.36332, 0.083014, -0.162178, -0.119311, -0.183707, 0.180655, -0.429471, 0.556314, -0.689949, -0.132561, 0.121212, -0.422123, 0.359147, -0.176269, -0.018479, 0.607433, -0.724607, -0.795602, 0.690188, -0.720775, -0.214626, 0.107308, -0.261489, -0.240886, -0.221825, 0.101001, 0.101001, 0.101001, 0.046407, 0.071486, 0.071486, 0.068929, 0.068929, 0.083939, 0.083939, 0.051224, 0.332629, 0.11597, 0.120816, 0.078882, 0.126655, 0.126655, 0.126655, 0.126655, 0.083825, 0.083825]"
[O-]C(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@](O)([C@H]1CC2)CCC(C)=CC3)C,"[-0.829731, 0.708867, -0.830824, 0.000234, -0.185315, -0.063038, -0.187361, 0.34627, -0.42426, -0.34621, 0.620367, -0.629849, -0.07579, 0.293081, -0.597332, -0.157574, -0.146314, -0.1645, -0.230035, -0.158272, 0.138578, -0.37739, -0.214008, -0.145337, -0.34967, 0.111778, 0.107895, 0.123565, 0.134315, 0.127805, 0.126212, 0.405842, 0.108231, 0.083774, 0.079945, 0.095104, 0.10139, 0.095655, 0.099208, 0.095214, 0.090181, 0.116914, 0.115472, 0.111878, 0.095476, 0.10533, 0.09709, 0.123867, 0.127109, 0.126166]"
Brc1cccc2c1C1(CC[NH2+]C1)CCO2,"[-0.11069, 0.077274, -0.176111, -0.053421, -0.215852, 0.237462, -0.103093, 0.130041, -0.215422, 0.002311, -0.188345, -0.06771, -0.233933, 0.078596, -0.296596, 0.124402, 0.120674, 0.139394, 0.105959, 0.105959, 0.106786, 0.106786, 0.370188, 0.370188, 0.110499, 0.110499, 0.10737, 0.10737, 0.074708, 0.074708]"
Brc1ccccc1-c1nncn1C1C[NH2+]C1,"[-0.089257, 0.075487, -0.139024, -0.058532, -0.09237, -0.096249, -0.042574, 0.244006, -0.382836, -0.348347, 0.10619, -0.068702, 0.071678, -0.063584, -0.185513, -0.063584, 0.139664, 0.126759, 0.122958, 0.137201, 0.183676, 0.106605, 0.141778, 0.141778, 0.374617, 0.374617, 0.141778, 0.141778]"
Cc1noc(C2CN(S(=O)(=O)Cc3ccccc3)CC2C)n1,"[-0.4211, 0.444282, -0.365083, -0.092261, 0.419912, -0.12993, -0.040272, -0.301053, 1.164511, -0.642944, -0.642944, -0.377194, 0.12127, -0.149287, -0.093032, -0.100571, -0.093032, -0.149287, -0.050243, 0.059253, -0.368543, -0.559174, 0.157026, 0.157026, 0.157026, 0.130501, 0.108913, 0.108913, 0.182128, 0.182128, 0.12071, 0.110098, 0.110754, 0.110098, 0.12071, 0.095852, 0.095852, 0.069632, 0.116452, 0.116452, 0.116452]"
Cc1cc(CS(=O)(=O)c2nc(C3CC3)n(-c3ccccc3)n2)on1,"[-0.390683, 0.308518, -0.345361, 0.288967, -0.396904, 1.14073, -0.628558, -0.628558, 0.13002, -0.482288, 0.310878, -0.088995, -0.209347, -0.209347, 0.092829, 0.128783, -0.159762, -0.076479, -0.085446, -0.076479, -0.159762, -0.337806, -0.081376, -0.362275, 0.143977, 0.143977, 0.143977, 0.199851, 0.213782, 0.213782, 0.127307, 0.121267, 0.121267, 0.121267, 0.121267, 0.145537, 0.119065, 0.117778, 0.119065, 0.145537]"
CCC=CCn1c(=O)cc(-c2ccccc2)oc1=O,"[-0.324027, -0.071219, -0.076984, -0.175573, -0.000809, -0.241005, 0.587153, -0.602172, -0.420051, 0.324177, -0.005622, -0.109726, -0.095184, -0.078461, -0.095184, -0.109726, -0.263111, 0.708467, -0.62163, 0.100766, 0.100766, 0.100766, 0.076902, 0.076902, 0.10004, 0.108367, 0.102694, 0.102694, 0.198884, 0.124527, 0.118696, 0.11545, 0.118696, 0.124527]"
[N+]1(=C2C=C(NNc3nc(C)cc(C)n3)CC(C)(C)C2)CCCCC1,"[-0.020998, 0.299327, -0.416045, 0.326429, -0.223457, -0.300346, 0.519131, -0.511388, 0.392556, -0.410657, -0.354021, 0.399953, -0.413055, -0.579736, -0.274148, 0.253877, -0.388005, -0.393788, -0.28317, -0.049147, -0.150232, -0.129619, -0.14975, -0.052713, 0.169476, 0.336334, 0.342727, 0.140891, 0.138999, 0.130647, 0.149698, 0.12822, 0.141833, 0.140976, 0.112227, 0.125045, 0.11612, 0.117903, 0.112776, 0.105641, 0.119508, 0.116762, 0.132707, 0.120826, 0.115244, 0.089787, 0.09145, 0.083716, 0.074438, 0.079618, 0.082421, 0.092198, 0.09234, 0.108473]"
O=C(N(O)[C@H](c1oc(CC(=O)NCc2ccccc2)cc1)C)N,"[-0.748765, 0.673122, -0.114342, -0.447627, 0.082366, 0.157195, -0.216454, 0.248838, -0.342248, 0.621442, -0.721741, -0.416181, -0.018315, 0.07439, -0.148604, -0.096319, -0.104641, -0.096319, -0.148604, -0.265072, -0.251389, -0.374611, -0.707404, 0.439472, 0.086018, 0.156183, 0.156183, 0.347432, 0.081226, 0.081226, 0.11348, 0.108433, 0.106928, 0.108433, 0.11348, 0.159948, 0.149658, 0.121449, 0.121449, 0.121449, 0.394417, 0.394417]"
CN(C(=O)n1cnc2ccccc12)c1ccccc1,"[-0.222121, -0.200222, 0.621667, -0.559915, -0.169617, 0.180617, -0.486403, 0.153828, -0.155773, -0.105334, -0.093313, -0.168932, 0.111473, 0.193461, -0.202936, -0.077269, -0.128869, -0.077269, -0.202936, 0.126231, 0.126231, 0.126231, 0.151046, 0.130614, 0.114104, 0.113745, 0.127884, 0.124769, 0.109402, 0.105436, 0.109402, 0.124769]"
COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1,"[-0.125524, -0.244562, 0.594154, -0.656665, -0.355621, 0.314692, -0.565793, -0.032744, -0.107101, -0.094713, -0.073966, -0.130341, 0.033051, 0.055187, 0.329864, -0.526153, 0.057862, -0.137729, -0.088129, -0.111385, -0.088129, -0.137729, 0.105956, 0.105956, 0.105956, 0.368851, 0.368851, 0.130652, 0.116981, 0.115545, 0.129621, 0.109682, 0.10778, 0.108182, 0.10778, 0.109682]"
O=C([O-])c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)[O-])O2,"[-0.795602, 0.683746, -0.794647, -0.004367, -0.126538, -0.031772, -0.197713, 0.269892, -0.240584, 1.142474, -0.645598, -0.645598, -0.240584, 0.269892, -0.197713, -0.031772, -0.126538, -0.004367, 0.683746, -0.795602, -0.794647, -0.220794, 0.132506, 0.128247, 0.161591, 0.161591, 0.128247, 0.132506]"
Cc1nc(NCC2(C(N)=O)CCOCC2)c2c(C)csc2n1,"[-0.440654, 0.513673, -0.558377, 0.421078, -0.34097, -0.028253, 0.006318, 0.611098, -0.681706, -0.694783, -0.215666, 0.083958, -0.363535, 0.083958, -0.215666, -0.192842, 0.145832, -0.369592, -0.254791, 0.035298, 0.201548, -0.574046, 0.1411, 0.1411, 0.1411, 0.258036, 0.080673, 0.080673, 0.385786, 0.385786, 0.104955, 0.104955, 0.057558, 0.057558, 0.057558, 0.057558, 0.104955, 0.104955, 0.130307, 0.130307, 0.130307, 0.172889]"
N#CC1([NH2+]C2CCCC2)CCC[NH+](Cc2ccccc2)C1,"[-0.385141, 0.246444, 0.215979, -0.284996, 0.170078, -0.194558, -0.114347, -0.114347, -0.194558, -0.234466, -0.139941, -0.054781, 0.017332, -0.106378, 0.063687, -0.150038, -0.089642, -0.096265, -0.089642, -0.150038, -0.16571, 0.373471, 0.373471, 0.095168, 0.099119, 0.099119, 0.073631, 0.073631, 0.073631, 0.073631, 0.099119, 0.099119, 0.142321, 0.142321, 0.115406, 0.115406, 0.130642, 0.130642, 0.284178, 0.149215, 0.149215, 0.128283, 0.110109, 0.110767, 0.110109, 0.128283, 0.185659, 0.185659]"
O=C1OC(C[NH+]2CCN(C(=O)c3ccccc3)CC2)CC1(CC)CC,"[-0.590286, 0.609874, -0.334055, 0.202148, -0.117039, 0.005814, -0.063788, -0.052384, -0.150609, 0.507857, -0.679183, -0.043671, -0.124774, -0.086273, -0.095984, -0.087618, -0.126999, -0.039247, -0.064497, -0.281685, 0.014703, -0.112688, -0.328216, -0.113014, -0.332709, 0.087755, 0.15244, 0.12747, 0.334089, 0.144318, 0.141263, 0.102848, 0.100865, 0.123676, 0.112555, 0.111643, 0.113402, 0.12841, 0.100347, 0.115796, 0.133394, 0.132249, 0.124176, 0.118381, 0.079357, 0.088717, 0.104677, 0.100877, 0.108033, 0.08717, 0.090212, 0.104942, 0.110366, 0.104893]"
Cc1cc(Cl)c(C)c(C(=O)N2CCNCC2)c1OC(C)C,"[-0.359939, 0.077608, -0.206501, 0.084263, -0.130656, 0.089436, -0.371193, -0.187499, 0.514066, -0.631496, -0.161202, -0.044571, -0.006518, -0.501586, -0.003214, -0.052061, 0.167345, -0.287081, 0.29121, -0.398782, -0.405757, 0.125198, 0.125198, 0.125198, 0.137861, 0.127535, 0.127535, 0.127535, 0.084801, 0.084801, 0.076367, 0.076367, 0.223702, 0.076367, 0.076367, 0.084801, 0.084801, 0.039473, 0.120037, 0.120037, 0.120037, 0.120037, 0.120037, 0.120037]"
COc1ccc(Cl)c2c1c(C(C)(C)C(=O)[O-])c(C)n2C,"[-0.134914, -0.171257, 0.226413, -0.278124, -0.162082, 0.039572, -0.140442, 0.045509, -0.135735, -0.129871, 0.102265, -0.366366, -0.366308, 0.686299, -0.832185, -0.823388, 0.139729, -0.379626, -0.005819, -0.222425, 0.099111, 0.098376, 0.109233, 0.126358, 0.124733, 0.096824, 0.100946, 0.10702, 0.115567, 0.102298, 0.097196, 0.131508, 0.126819, 0.131953, 0.107247, 0.12634, 0.107225]"
Nn1c(CO)nnc1SCC(=O)NCC(=O)c1ccccc1,"[-0.577742, 0.119425, 0.236797, 0.053073, -0.59157, -0.387691, -0.373729, 0.172898, -0.068165, -0.299161, 0.607227, -0.654568, -0.382374, -0.107607, 0.458512, -0.539223, -0.043267, -0.107566, -0.093297, -0.076812, -0.093297, -0.107566, 0.343194, 0.343194, 0.093313, 0.093313, 0.43897, 0.169329, 0.169329, 0.358601, 0.133387, 0.133387, 0.117916, 0.115095, 0.113664, 0.115095, 0.117916]"
O=C1[C@@H](OC)[C@](O)([C@@]2(C)OC2)[C@]2(OC(C)(C)OC2)OC1,"[-0.492172, 0.448855, -0.018535, -0.253432, -0.137873, 0.124747, -0.563436, 0.244692, -0.410425, -0.356228, -0.099102, 0.358506, -0.391876, 0.557692, -0.472164, -0.472164, -0.374651, -0.051791, -0.336722, -0.078491, 0.115255, 0.098478, 0.098478, 0.098478, 0.436699, 0.131715, 0.131715, 0.131715, 0.117067, 0.117067, 0.139643, 0.139643, 0.139643, 0.139643, 0.139643, 0.139643, 0.102514, 0.102514, 0.127511, 0.127511]"
S(=O)(=O)(C(C)C)CC(=O)N1C[C@H](n2cncc2)CCC1,"[1.173896, -0.685948, -0.685948, -0.041782, -0.351413, -0.351413, -0.466414, 0.575118, -0.642429, -0.152581, -0.090979, 0.094399, 0.012428, 0.09742, -0.551309, -0.037344, -0.128139, -0.185996, -0.148728, -0.039815, 0.141102, 0.127833, 0.127833, 0.127833, 0.127833, 0.127833, 0.127833, 0.208555, 0.208555, 0.10072, 0.10072, 0.091887, 0.143333, 0.125952, 0.151261, 0.093398, 0.093398, 0.093476, 0.093476, 0.097073, 0.097073]"
COCC[N+]1=CCN=C1c1nc2c(cnn2Cc2cccnc2)[nH]1,"[-0.129492, -0.283338, 0.030486, -0.087285, 0.074659, 0.169115, -0.104355, -0.369822, 0.23548, 0.236367, -0.434511, 0.173479, 0.079039, -0.056289, -0.34581, 0.05281, -0.088182, 0.036551, -0.07483, -0.127493, 0.104489, -0.42573, 0.056714, -0.258144, 0.095333, 0.095333, 0.095333, 0.084729, 0.084729, 0.128876, 0.128876, 0.178701, 0.208024, 0.208024, 0.165388, 0.117238, 0.117238, 0.119731, 0.126192, 0.092967, 0.101625, 0.387757]"
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(C2CC2)c1C,"[-0.340561, 0.012642, -0.429278, 1.122829, -0.683306, -0.685293, -0.108479, -0.088154, -0.088577, -0.074048, -0.087309, -0.084741, 0.376161, -0.692949, -0.114645, 0.098718, -0.246956, -0.2437, 0.097603, -0.376636, 0.119224, 0.111226, 0.112819, 0.123144, 0.121187, 0.116673, 0.121768, 0.117206, 0.373185, 0.357318, 0.079411, 0.125576, 0.12639, 0.130335, 0.124855, 0.127124, 0.130892, 0.118344]"
CCc1nnc(SCC(=O)OC)c2cc3sccc3n12,"[-0.313608, -0.172592, 0.348414, -0.385764, -0.274282, 0.123251, -0.010267, -0.329089, 0.676957, -0.592969, -0.253579, -0.126918, 0.088866, -0.247245, -0.038022, 0.070881, -0.16542, -0.194451, 0.109909, -0.064094, 0.112269, 0.112269, 0.112269, 0.114105, 0.114105, 0.172807, 0.172807, 0.114408, 0.114408, 0.114408, 0.170049, 0.171274, 0.15484]"
Nc1ccnc(Cl)c1I,"[-0.616493, 0.35233, -0.281811, 0.12962, -0.500669, 0.297553, -0.135783, -0.201814, -0.038725, 0.369279, 0.369279, 0.155187, 0.102047]"
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]"
[S+](CCC(P([O-])([O-])=O)(P([O-])([O-])=O)O)(CCC)C,"[0.473622, -0.203454, -0.128784, -0.120743, 1.275387, -0.9773, -0.990447, -1.012028, 1.281065, -0.981305, -0.981877, -1.012746, -0.568597, -0.219134, -0.074463, -0.322504, -0.420976, 0.137867, 0.129702, 0.048196, 0.079057, 0.3665, 0.140978, 0.130809, 0.07026, 0.07088, 0.106049, 0.096766, 0.104825, 0.174192, 0.140083, 0.18812]"
CCc1ncnc(NCc2cnn(C)c2N)c1F,"[-0.317138, -0.132841, 0.203111, -0.535213, 0.271601, -0.50544, 0.326464, -0.35566, 0.039317, -0.176731, -0.035696, -0.506275, 0.131296, -0.237787, 0.275285, -0.708758, 0.03999, -0.115176, 0.107278, 0.107278, 0.107278, 0.092504, 0.092504, 0.086599, 0.340802, 0.075991, 0.075991, 0.135935, 0.125744, 0.125744, 0.125744, 0.370132, 0.370132]"
Fc1c(=O)n(C(=O)c2ccccc2)c(=O)n(C(=O)CC)c1,"[-0.110738, 0.078088, 0.487617, -0.550867, -0.353715, 0.554255, -0.466661, -0.083449, -0.072542, -0.094859, -0.043058, -0.094859, -0.072542, 0.650808, -0.589031, -0.195322, 0.605634, -0.507837, -0.249246, -0.298876, -0.039694, 0.12559, 0.12436, 0.117444, 0.12436, 0.12559, 0.154479, 0.154479, 0.109246, 0.109246, 0.109246, 0.192854]"
CNS(=O)(=O)c1csc(Br)c1,"[-0.153016, -0.50855, 1.191702, -0.659544, -0.62797, -0.123027, -0.160109, 0.177359, 0.001856, -0.034853, -0.164052, 0.107297, 0.107297, 0.107297, 0.364479, 0.204149, 0.169686]"
N#CC1(C(=O)N2CCC(C(N)=O)c3ccccc32)CCCCC1,"[-0.521511, 0.343067, 0.009965, 0.484792, -0.607457, -0.176565, -0.03223, -0.160191, -0.140859, 0.642374, -0.692291, -0.721001, 0.010931, -0.141255, -0.09418, -0.095726, -0.161868, 0.132902, -0.177494, -0.119066, -0.129128, -0.12017, -0.175891, 0.098844, 0.09726, 0.108452, 0.084729, 0.114063, 0.385705, 0.398286, 0.112787, 0.109191, 0.114641, 0.128767, 0.107688, 0.102178, 0.084819, 0.075191, 0.074924, 0.077465, 0.084196, 0.07355, 0.103488, 0.106631]"
COc1ccc2oc(C)c(-c3nc(C4CC4)no3)c2c1,"[-0.130437, -0.24628, 0.255861, -0.230979, -0.162075, 0.165709, -0.20007, 0.354167, -0.426824, -0.237319, 0.430957, -0.545885, 0.357626, -0.086784, -0.209598, -0.209598, -0.367045, -0.078133, 0.015143, -0.257697, 0.106296, 0.106296, 0.106296, 0.13445, 0.151775, 0.153687, 0.153687, 0.153687, 0.122629, 0.121622, 0.121622, 0.121622, 0.121622, 0.133968]"
CC(C)C(C#N)N(C)S(=O)(=O)CCCc1ccccc1,"[-0.370578, 0.090544, -0.370578, 0.043204, 0.320024, -0.499452, -0.305034, -0.224235, 1.194927, -0.640638, -0.640638, -0.324857, -0.093, -0.162372, 0.104304, -0.162251, -0.099059, -0.116212, -0.099059, -0.162251, 0.114598, 0.114598, 0.114598, 0.074641, 0.114598, 0.114598, 0.114598, 0.128663, 0.124123, 0.124123, 0.124123, 0.17554, 0.17554, 0.086665, 0.086665, 0.09339, 0.09339, 0.112057, 0.106225, 0.106199, 0.106225, 0.112057]"
CCCn1c(NC(=O)C(C)Sc2nncn2C)nc2ccccc12,"[-0.321977, -0.107121, -0.00909, -0.119121, 0.464178, -0.473086, 0.582673, -0.602412, -0.060438, -0.342195, -0.030046, 0.173566, -0.333525, -0.337927, 0.076306, 0.04027, -0.240191, -0.618373, 0.162551, -0.162398, -0.115859, -0.101295, -0.17818, 0.089785, 0.102625, 0.102625, 0.102625, 0.080774, 0.080774, 0.089333, 0.089333, 0.308546, 0.138879, 0.131456, 0.131456, 0.131456, 0.181556, 0.139706, 0.139706, 0.139706, 0.125375, 0.109714, 0.11058, 0.127679]"
Cc1ncn(Cc2ccc(S(N)(=O)=O)cc2)c1C#N,"[-0.39124, 0.259088, -0.526452, 0.14021, 0.018435, -0.092938, 0.102383, -0.125819, -0.071006, -0.1378, 1.282453, -0.840503, -0.66771, -0.6726, -0.068889, -0.13724, -0.070044, 0.307688, -0.500214, 0.140361, 0.140361, 0.140361, 0.158356, 0.12904, 0.12904, 0.133835, 0.133953, 0.409552, 0.409552, 0.133953, 0.133835]"
N#Cc1nccnc1-c1cc(Br)cs1,"[-0.433374, 0.279497, 0.114623, -0.30216, 0.071335, 0.101842, -0.322836, 0.192177, -0.058128, -0.17863, 0.10041, -0.100958, -0.228484, 0.136515, 0.132698, 0.131215, 0.16292, 0.201338]"
COc1cc(C(C)=O)ccc1SCc1cnn(C)c1,"[-0.130899, -0.209408, 0.229007, -0.248575, -0.018189, 0.563714, -0.477896, -0.58042, -0.144933, -0.102871, -0.037903, -0.153836, -0.158482, 0.003731, -0.053027, -0.449892, 0.244488, -0.26333, -0.146807, 0.110837, 0.110837, 0.110837, 0.140532, 0.160442, 0.160442, 0.160442, 0.121476, 0.121661, 0.1183, 0.1183, 0.138081, 0.131824, 0.131824, 0.131824, 0.167867]"
c1cncc(O[C@@H]2[C@H]3CC[C@@H]2[N@H+]([C@@H]2CCOC2)C3)c1,"[-0.119791, 0.072923, -0.397748, -0.042252, 0.227432, -0.255556, 0.106918, -0.065199, -0.157601, -0.182432, 0.043781, -0.067101, 0.084064, -0.216305, 0.080421, -0.349888, 0.004145, -0.072496, -0.154405, 0.130541, 0.088427, 0.120536, 0.105585, 0.103885, 0.09266, 0.09266, 0.109211, 0.109211, 0.130112, 0.320261, 0.116221, 0.116509, 0.116509, 0.062171, 0.062171, 0.090128, 0.090128, 0.127359, 0.127359, 0.149453]"
Fc1cccc(Br)c1C1CC[NH2+]CC1,"[-0.151316, 0.256747, -0.232614, -0.04485, -0.172443, 0.081568, -0.098273, -0.08718, 0.017158, -0.194803, 0.005626, -0.185821, 0.005626, -0.194803, 0.15153, 0.12503, 0.127594, 0.068565, 0.095217, 0.095217, 0.103144, 0.103144, 0.364608, 0.364608, 0.103144, 0.103144, 0.095217, 0.095217]"
S(=O)(=O)(NCCSC(C)(C)C)c1ccccc1,"[1.189534, -0.651259, -0.651259, -0.556061, 0.053728, -0.145449, -0.272134, 0.294577, -0.39135, -0.39135, -0.39135, -0.128217, -0.081744, -0.085239, -0.064792, -0.085239, -0.081744, 0.375893, 0.071501, 0.071501, 0.109968, 0.109968, 0.118536, 0.118536, 0.118536, 0.118536, 0.118536, 0.118536, 0.118536, 0.118536, 0.118536, 0.130909, 0.125677, 0.120519, 0.125677, 0.130909]"
N#CC(c1nc2c(n1CCC#N)cccc2)(CCC#N)CCC#N,"[-0.48015, 0.317887, 0.057909, 0.26563, -0.542744, 0.155805, 0.080501, -0.065978, -0.032168, -0.218498, 0.400123, -0.553798, -0.181449, -0.102068, -0.109704, -0.162842, -0.177083, -0.187297, 0.404666, -0.561274, -0.177083, -0.187297, 0.404666, -0.561274, 0.120428, 0.120428, 0.167074, 0.167074, 0.136824, 0.111956, 0.10811, 0.128476, 0.126536, 0.126536, 0.161751, 0.161751, 0.126536, 0.126536, 0.161751, 0.161751]"
CCOc1ccccc1-n1c(=O)[nH]c2c(sc3ncccc23)c1=O,"[-0.372964, 0.120568, -0.255106, 0.199203, -0.226946, -0.057243, -0.127619, -0.141915, 0.05999, -0.266251, 0.680515, -0.654225, -0.384439, 0.237519, -0.249761, 0.056014, 0.178325, -0.40557, 0.128868, -0.152016, -0.033265, -0.068934, 0.548861, -0.606994, 0.118653, 0.118653, 0.118653, 0.069794, 0.069794, 0.139574, 0.116512, 0.114606, 0.135419, 0.390445, 0.110537, 0.139529, 0.151212]"
P([O-])([O-])(=O)C(F)(F)c1cc2c(cc1)cccc2,"[1.187011, -0.881957, -0.88202, -0.854431, 0.23343, -0.235537, -0.234538, 0.045051, -0.189641, 0.077063, 0.075042, -0.187363, -0.063742, -0.167977, -0.147504, -0.148217, -0.162855, 0.086447, 0.071696, 0.127031, 0.068671, 0.056396, 0.055712, 0.072233]"
CCOc1cccc2c1C([NH2+]C)CC(CC)(CC)O2,"[-0.376261, 0.121645, -0.245035, 0.248458, -0.279922, -0.038889, -0.263069, 0.261018, -0.223243, 0.140176, -0.169056, -0.200726, -0.295801, 0.299031, -0.174212, -0.313823, -0.153951, -0.315125, -0.265552, 0.119717, 0.113593, 0.124509, 0.066013, 0.077447, 0.127827, 0.109663, 0.133832, 0.095726, 0.359336, 0.312775, 0.132526, 0.137306, 0.139235, 0.123748, 0.117994, 0.083877, 0.093489, 0.104957, 0.103391, 0.10361, 0.081924, 0.083522, 0.100452, 0.098918, 0.098948]"
C=CCN(C(=O)OC(C)(C)C)[C@](C#CC)(C(=O)[O-])C(F)(F)F,"[-0.324128, -0.058339, -0.011935, -0.26794, 0.692897, -0.61434, -0.34306, 0.455019, -0.430193, -0.430193, -0.430193, -0.011271, -0.22786, 0.026277, -0.299284, 0.671363, -0.744255, -0.767662, 0.747927, -0.24961, -0.24961, -0.24961, 0.137997, 0.137997, 0.091069, 0.094269, 0.094269, 0.12549, 0.12549, 0.12549, 0.12549, 0.12549, 0.12549, 0.12549, 0.12549, 0.12549, 0.143663, 0.143663, 0.143663]"
Cc1nc2sccn2c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.375153, 0.229747, -0.592255, 0.214953, 0.070512, -0.223701, -0.039924, 0.003788, -0.0879, 0.27102, -0.471407, 0.646306, -0.675151, -0.746758, 0.495852, -0.692914, 0.171446, -0.176125, -0.121884, -0.117784, -0.183263, 0.100223, -0.206167, 0.12974, 0.12974, 0.12974, 0.19541, 0.186178, 0.109325, 0.375209, 0.395849, 0.395849, 0.123233, 0.104283, 0.107929, 0.124057]"
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]"
Cn1ccnc(Sc2ncc(C(C)(C)C)s2)c1=O,"[-0.233691, 0.031333, 0.026298, -0.011883, -0.290654, 0.049006, -0.066516, 0.125741, -0.409411, -0.01718, -0.023997, 0.251011, -0.386174, -0.386174, -0.386174, 0.050077, 0.43362, -0.642719, 0.139494, 0.139494, 0.139494, 0.171639, 0.124676, 0.131263, 0.115714, 0.115714, 0.115714, 0.115714, 0.115714, 0.115714, 0.115714, 0.115714, 0.115714]"
CC(C)Cc1nnc2sc(C3COCCO3)nn12,"[-0.370173, 0.146207, -0.370173, -0.249087, 0.293328, -0.377473, -0.374872, 0.190761, 0.078224, 0.122105, 0.120206, -0.004509, -0.314197, 0.03084, 0.021475, -0.31171, -0.229952, 0.054914, 0.107275, 0.107275, 0.107275, 0.047018, 0.107275, 0.107275, 0.107275, 0.121736, 0.121736, 0.113045, 0.09109, 0.09109, 0.073934, 0.073934, 0.083428, 0.083428]"
O=C([O-])c1c2c(nn1Cc1ccccc1)CCS2,"[-0.793158, 0.67923, -0.806269, -0.084102, -0.108027, 0.154917, -0.419623, 0.178006, -0.076959, 0.071703, -0.152737, -0.095024, -0.107032, -0.095024, -0.152737, -0.15453, -0.111322, -0.107639, 0.096849, 0.096849, 0.115533, 0.108668, 0.108972, 0.108668, 0.115533, 0.105683, 0.105683, 0.108944, 0.108944]"
O=C1NCc2c(-c3ccccc3)ccc(I)c21,"[-0.701583, 0.56324, -0.386447, -0.024545, 0.038909, 0.025048, 0.059357, -0.146624, -0.093692, -0.104224, -0.093692, -0.146624, -0.100136, -0.12307, 0.058054, -0.092506, -0.128355, 0.373455, 0.104549, 0.104549, 0.114969, 0.109699, 0.107754, 0.109699, 0.114969, 0.1271, 0.130148]"
O=C([O-])CCc1ocnc1-c1ccc(Cl)s1,"[-0.869652, 0.747802, -0.815591, -0.270841, -0.164474, 0.17314, -0.170181, 0.219853, -0.471732, 0.048681, -0.003495, -0.141835, -0.184495, 0.046258, -0.070708, 0.044299, 0.118385, 0.118385, 0.099634, 0.099634, 0.156018, 0.13326, 0.157657]"
O=C(NC)/C=C/C(=C/[C@H](C(=O)c1ccc(N(C)C)cc1)C)C,"[-0.762793, 0.584125, -0.361839, -0.172944, -0.275692, -0.051482, 0.114826, -0.136407, -0.044939, 0.446962, -0.590488, -0.108375, -0.069466, -0.217408, 0.210192, -0.054981, -0.228642, -0.228642, -0.217408, -0.069466, -0.337245, -0.363636, 0.357772, 0.106216, 0.106216, 0.106216, 0.128628, 0.104297, 0.095068, 0.085342, 0.112955, 0.119724, 0.109738, 0.109738, 0.109738, 0.109738, 0.109738, 0.109738, 0.119724, 0.112955, 0.117094, 0.117094, 0.117094, 0.123641, 0.123641, 0.123641]"
Cc1cccc(S(=O)(=O)Oc2nc3ccccc3[nH]2)c1,"[-0.382339, 0.173714, -0.103502, -0.07635, -0.076329, -0.129591, 1.230305, -0.568484, -0.568484, -0.393574, 0.590398, -0.671661, 0.158503, -0.176779, -0.123055, -0.11731, -0.191924, 0.146208, -0.384304, -0.12842, 0.128846, 0.128846, 0.128846, 0.127599, 0.130033, 0.140649, 0.125054, 0.10575, 0.106824, 0.130619, 0.396651, 0.143261]"
Cc1cc(C[NH2+]C(C)c2ccncc2)c(C)n1-c1ccnn1C(C)C,"[-0.392605, 0.179522, -0.331078, -0.088241, -0.021083, -0.237417, 0.141786, -0.396295, 0.089196, -0.188889, 0.112885, -0.43057, 0.112885, -0.188889, 0.145644, -0.395985, -0.117096, 0.192353, -0.290493, 0.001456, -0.382882, 0.072358, 0.195325, -0.383227, -0.383227, 0.129712, 0.129712, 0.129712, 0.152189, 0.126331, 0.126331, 0.344016, 0.344016, 0.116007, 0.136432, 0.136432, 0.136432, 0.146722, 0.097555, 0.097555, 0.146722, 0.133831, 0.133831, 0.133831, 0.169798, 0.131507, 0.066156, 0.119957, 0.119957, 0.119957, 0.119957, 0.119957, 0.119957]"
Cc1occc1C(=O)NCC(C)(CC(C)C)NC(=O)c1ccoc1C,"[-0.416025, 0.267477, -0.176874, 0.024074, -0.217723, -0.213355, 0.601033, -0.721164, -0.370246, -0.074029, 0.296096, -0.41698, -0.255099, 0.138154, -0.362772, -0.362772, -0.452005, 0.623854, -0.733157, -0.202121, -0.215237, 0.024074, -0.176874, 0.267755, -0.416025, 0.145233, 0.145233, 0.145233, 0.135629, 0.163206, 0.357327, 0.100154, 0.100154, 0.116215, 0.116215, 0.116215, 0.081436, 0.081436, 0.027886, 0.103371, 0.103371, 0.103371, 0.103371, 0.103371, 0.103371, 0.353609, 0.163206, 0.135629, 0.145233, 0.145233, 0.145233]"
COCc1nc(N2CCCCC2C)sc1C(C)(C)[NH3+],"[-0.134032, -0.283113, 0.017111, 0.15833, -0.537368, 0.290548, -0.145656, -0.014943, -0.142561, -0.116613, -0.18266, 0.190187, -0.388231, -0.042849, -0.188879, 0.38937, -0.426034, -0.426034, -0.523403, 0.094364, 0.094364, 0.094364, 0.071832, 0.071832, 0.081147, 0.081147, 0.083193, 0.083193, 0.072884, 0.072884, 0.08798, 0.08798, 0.046424, 0.116154, 0.116154, 0.116154, 0.136088, 0.136088, 0.136088, 0.136088, 0.136088, 0.136088, 0.406085, 0.406085, 0.406085]"
O=c1n(CCC2OCCO2)nc(C2CC2)n1-c1ccccc1,"[-0.65976, 0.561171, -0.038937, -0.01461, -0.272372, 0.374859, -0.366764, 0.047063, 0.044123, -0.387023, -0.453414, 0.312222, -0.082351, -0.210544, -0.20889, -0.22984, 0.182656, -0.165124, -0.080201, -0.090224, -0.081357, -0.16705, 0.09378, 0.09378, 0.111246, 0.111246, 0.04759, 0.075088, 0.075088, 0.075088, 0.075088, 0.120504, 0.118862, 0.118862, 0.118862, 0.118862, 0.140598, 0.11754, 0.116141, 0.11754, 0.140598]"
Oc1ccc(-c2cncnc2)cc1C[NH2+]CC1CC2C=CC1C21CC1,"[-0.511006, 0.287848, -0.241357, -0.103737, 0.02425, -0.011154, 0.114189, -0.430393, 0.265136, -0.430393, 0.114189, -0.166414, -0.04779, -0.022074, -0.196572, -0.036532, -0.016883, -0.198851, -0.010583, -0.15746, -0.161809, -0.055244, 0.111557, -0.268894, -0.268894, 0.468864, 0.151332, 0.117069, 0.112209, 0.095712, 0.112209, 0.125927, 0.121135, 0.121135, 0.338995, 0.338995, 0.104908, 0.104908, 0.073097, 0.088096, 0.088096, 0.079498, 0.118122, 0.115106, 0.08719, 0.114066, 0.114066, 0.114066, 0.114066]"
COc1cc(C2C(C(=O)[O-])C2(C)C)cc(OC)c1OC,"[-0.125613, -0.244896, 0.178236, -0.288847, 0.13518, -0.123164, -0.262635, 0.739211, -0.865296, -0.828811, 0.22387, -0.378511, -0.378511, -0.288847, 0.178236, -0.244896, -0.125613, 0.01309, -0.224614, -0.137719, 0.099548, 0.099548, 0.099548, 0.134238, 0.099276, 0.115627, 0.111069, 0.111069, 0.111069, 0.111069, 0.111069, 0.111069, 0.134238, 0.099548, 0.099548, 0.099548, 0.101023, 0.101023, 0.101023]"
CCOC(=O)C1(CO)NC(=O)CC1c1cccnc1,"[-0.359534, 0.127109, -0.26927, 0.5646, -0.583213, 0.064639, 0.035589, -0.577154, -0.434236, 0.634891, -0.706901, -0.304543, -0.039339, 0.0341, -0.084413, -0.136263, 0.099078, -0.426873, 0.050187, 0.119661, 0.119661, 0.119661, 0.074601, 0.074601, 0.082466, 0.082466, 0.423194, 0.363332, 0.145627, 0.145627, 0.105155, 0.120375, 0.130423, 0.095582, 0.109114]"
CC[NH2+]CC(C)Oc1c(F)c(F)c(F)c(F)c1F,"[-0.364065, 0.046789, -0.181558, -0.079649, 0.222097, -0.419466, -0.220793, 0.068875, 0.087619, -0.100081, 0.081802, -0.097554, 0.076144, -0.098235, 0.082657, -0.098086, 0.07865, -0.098023, 0.124165, 0.124165, 0.124165, 0.097564, 0.097564, 0.362138, 0.362138, 0.12009, 0.12009, 0.082461, 0.132779, 0.132779, 0.132779]"
[NH3+]CC1c2cc(C(F)(F)F)ccc2NCC12CC2,"[-0.432886, 0.01532, -0.066743, -0.030121, -0.143517, -0.20438, 0.768393, -0.264635, -0.261335, -0.2738, -0.084105, -0.222629, 0.210032, -0.378968, -0.021315, 0.091954, -0.268894, -0.268999, 0.39063, 0.39063, 0.39063, 0.110705, 0.110705, 0.090561, 0.130654, 0.117507, 0.129655, 0.34115, 0.074007, 0.074007, 0.121448, 0.121448, 0.121448, 0.121448]"
Nc1ccc(Oc2ncnc3[nH]cnc23)cc1Cl,"[-0.699868, 0.23134, -0.185334, -0.193309, 0.221086, -0.241175, 0.42108, -0.519364, 0.289031, -0.518634, 0.340679, -0.304056, 0.226119, -0.498536, -0.038576, -0.260129, 0.045572, -0.117953, 0.356581, 0.356581, 0.138972, 0.142847, 0.099061, 0.394971, 0.147938, 0.165075]"
O=C(c1nnc(C(=O)N2CCCCC2)nn1)N1CCCCC1,"[-0.618742, 0.441856, 0.206061, -0.150112, -0.150112, 0.206061, 0.441856, -0.618742, -0.124107, -0.023165, -0.142666, -0.120084, -0.142666, -0.023165, -0.150112, -0.150112, -0.124107, -0.023165, -0.142666, -0.120084, -0.142666, -0.023165, 0.087865, 0.087865, 0.087359, 0.087359, 0.073004, 0.073004, 0.087359, 0.087359, 0.087865, 0.087865, 0.087865, 0.087865, 0.087359, 0.087359, 0.073004, 0.073004, 0.087359, 0.087359, 0.087865, 0.087865]"
O=C(NN)NCCCCC(=O)Nc1ccccc1,"[-0.770398, 0.666142, -0.318944, -0.574578, -0.468113, 0.03654, -0.146926, -0.104348, -0.278679, 0.609405, -0.628977, -0.428346, 0.24911, -0.211655, -0.084535, -0.134743, -0.084535, -0.211655, 0.319165, 0.301893, 0.301893, 0.34312, 0.068335, 0.068335, 0.084251, 0.084251, 0.072444, 0.072444, 0.122989, 0.122989, 0.35102, 0.124714, 0.108571, 0.105539, 0.108571, 0.124714]"
CCN(C(=O)COCC(F)(F)F)c1ccc(Br)cn1,"[-0.362385, 0.005765, -0.203962, 0.545974, -0.616055, -0.097821, -0.258848, -0.164873, 0.762851, -0.254108, -0.254108, -0.254108, 0.34634, -0.212217, -0.064841, 0.047901, -0.122705, 0.060109, -0.411124, 0.119826, 0.119826, 0.119826, 0.0995, 0.0995, 0.126366, 0.126366, 0.139259, 0.139259, 0.155783, 0.149222, 0.113481]"
N#Cc1ccc(S(=O)(=O)Nc2c(F)cc(Cl)cc2Cl)cn1,"[-0.424715, 0.280723, 0.22411, -0.126834, -0.001533, -0.135416, 1.197236, -0.592132, -0.621342, -0.553632, 0.053361, 0.262478, -0.128888, -0.29519, 0.199655, -0.112114, -0.242337, 0.109459, -0.075576, 0.13202, -0.347703, 0.183857, 0.169503, 0.367384, 0.18317, 0.166501, 0.127956]"
CCC(=O)c1sc(Nc2ccc(OC)cc2)nc1N,"[-0.306991, -0.190503, 0.458531, -0.631319, -0.349083, -0.052547, 0.3806, -0.361751, 0.183749, -0.149906, -0.21753, 0.264247, -0.246001, -0.132813, -0.21753, -0.149906, -0.614136, 0.480016, -0.617743, 0.10002, 0.10002, 0.10002, 0.102719, 0.102719, 0.379069, 0.13289, 0.135036, 0.108016, 0.108016, 0.108016, 0.135036, 0.13289, 0.363074, 0.363074]"
CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)[O-],"[-0.364878, 0.130268, -0.364878, -0.187921, 0.116678, -0.284068, 0.038475, 0.168954, -0.390209, 0.577897, -0.655374, -0.009276, -0.345964, -0.345964, -0.250532, 0.695697, -0.793368, -0.784813, 0.100981, 0.100981, 0.100981, 0.040641, 0.100981, 0.100981, 0.100981, 0.088688, 0.088688, 0.160795, 0.309943, 0.08219, 0.112074, 0.112074, 0.112074, 0.112074, 0.112074, 0.112074]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@@H](OC)C1(C)C,"[1.086199, -0.651326, -0.660141, -0.150885, 0.039181, -0.17537, 0.175478, -0.376755, -0.099594, 0.609974, -0.657916, -0.769589, 0.721833, -0.699228, -0.71002, -0.084493, 0.100484, -0.265843, -0.139246, 0.047229, -0.378765, -0.386298, 0.138843, 0.129908, 0.132094, 0.126952, 0.412023, 0.362439, 0.408776, 0.384921, 0.143891, 0.093281, 0.111378, 0.093476, 0.096908, 0.130372, 0.139625, 0.12161, 0.127614, 0.140921, 0.130057]"
Cc1c(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C,"[-0.399031, 0.246448, -0.141929, -0.173211, -0.049312, -0.044249, -0.127917, 0.455875, -0.691144, 0.061567, -0.186493, -0.198585, 0.046618, -0.141876, -0.044249, -0.049312, 0.470582, -0.590662, -0.167217, -0.201774, 0.588246, -0.65998, -0.110374, -0.217455, 0.145361, 0.145361, 0.145361, 0.079583, 0.079583, 0.088695, 0.088695, 0.167652, 0.15633, 0.138059, 0.088695, 0.088695, 0.079583, 0.079583, 0.123049, 0.123049, 0.123049, 0.128348, 0.128348, 0.128348]"
Cc1nc(-c2nonc2NCNc2nonc2-c2noc(C)n2)no1,"[-0.461479, 0.518182, -0.535742, 0.311373, 0.02673, -0.203278, 0.08284, -0.379005, 0.308541, -0.365631, 0.176382, -0.390362, 0.289355, -0.335037, 0.083414, -0.199677, 0.029632, 0.311723, -0.248837, -0.08895, 0.517763, -0.460721, -0.531709, -0.241436, -0.090727, 0.179332, 0.173367, 0.177641, 0.276996, 0.082438, 0.118271, 0.338952, 0.178886, 0.175367, 0.175405]"
CC1Cc2sc(Br)cc2C(=O)C[NH+]1C,"[-0.395954, 0.162829, -0.235256, 0.044989, 0.094771, -0.000492, -0.04598, -0.170309, -0.11126, 0.502484, -0.50342, -0.189999, 0.022594, -0.24545, 0.133111, 0.133111, 0.133111, 0.112247, 0.143901, 0.143901, 0.161141, 0.161563, 0.161563, 0.330669, 0.152046, 0.152046, 0.152046]"
CC1=NC(c2ccc(F)cc2)=CC1C(=O)N1CCCC(C)C1,"[-0.421437, 0.373525, -0.498116, 0.181269, 0.015959, -0.092181, -0.232274, 0.300665, -0.170767, -0.232274, -0.092181, -0.24176, -0.18364, 0.516903, -0.67397, -0.145622, -0.027439, -0.141781, -0.159849, 0.064123, -0.361883, -0.05386, 0.144419, 0.144419, 0.144419, 0.112114, 0.15086, 0.15086, 0.112114, 0.148634, 0.152229, 0.080232, 0.080232, 0.085334, 0.085334, 0.075204, 0.075204, 0.054398, 0.106703, 0.106703, 0.106703, 0.080238, 0.080238]"
NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1,"[-0.655661, 0.590897, -0.707466, 0.190833, -0.483218, 0.284762, -0.090341, -0.120435, -0.10969, -0.17285, 0.104482, 0.10567, 0.175982, -0.18831, -0.037753, -0.231068, 0.323632, -0.161554, -0.299453, -0.341638, 0.396357, 0.396357, 0.143035, 0.139879, 0.174244, 0.128666, 0.127206, 0.15139, 0.166043]"
CCOC(=O)C1=C(C)C(NC(=O)Nc2ccccn2)=NC1C,"[-0.361042, 0.121752, -0.271516, 0.616515, -0.621064, -0.18241, 0.098382, -0.370882, 0.375707, -0.448585, 0.72933, -0.654136, -0.479187, 0.412253, -0.237899, -0.010922, -0.178816, 0.118141, -0.489623, -0.558774, 0.183955, -0.369222, 0.117578, 0.117381, 0.11948, 0.069617, 0.072276, 0.128497, 0.147168, 0.145521, 0.368418, 0.372258, 0.140816, 0.117761, 0.125157, 0.091367, 0.086509, 0.120539, 0.118483, 0.119219]"
Clc1ccc(-c2c(N)nc(N)nc2[C@H](O)[C@H](O)CO)cc1,"[-0.15944, 0.155107, -0.163976, -0.119147, 0.083943, -0.23321, 0.481001, -0.653619, -0.675597, 0.632406, -0.725298, -0.657455, 0.230821, 0.143625, -0.583556, 0.161414, -0.62842, 0.062645, -0.62734, -0.100132, -0.169689, 0.133823, 0.122109, 0.362791, 0.38189, 0.388613, 0.379913, 0.049265, 0.435593, 0.044498, 0.437272, 0.064758, 0.060826, 0.432151, 0.119114, 0.133301]"
Cc1ocnc1CSc1ncnc2sc3c(c12)CCC3,"[-0.404045, 0.218318, -0.191581, 0.229241, -0.503515, 0.08794, -0.181777, -0.048369, 0.224301, -0.429945, 0.269589, -0.463835, 0.19367, 0.016241, 0.009579, 0.011996, -0.104523, -0.150319, -0.100127, -0.149453, 0.146447, 0.146447, 0.146447, 0.153492, 0.131341, 0.131341, 0.097036, 0.083559, 0.083559, 0.078644, 0.078644, 0.094828, 0.094828]"
COC(=O)c1ccccc1Sc1nc2sccn2c1C#N,"[-0.124538, -0.25545, 0.605224, -0.585789, -0.085857, -0.102713, -0.070923, -0.075888, -0.116092, 0.046798, -0.044467, 0.135239, -0.465953, 0.226256, 0.120753, -0.217877, -0.020909, 0.017764, -0.037479, 0.303937, -0.495093, 0.11608, 0.11608, 0.11608, 0.133711, 0.123427, 0.122338, 0.127385, 0.207723, 0.180231]"
FC(F)(F)C(F)(F)C(=O)/C=C/NCc1cnccc1,"[-0.213869, 0.642564, -0.220582, -0.219485, 0.271247, -0.17578, -0.176735, 0.332734, -0.609837, -0.410233, 0.203073, -0.228053, -0.036649, 0.03249, 0.061149, -0.42219, 0.098971, -0.135327, -0.088934, 0.156543, 0.127715, 0.347073, 0.114426, 0.093797, 0.099739, 0.094602, 0.131153, 0.130394]"
NS(=O)(=O)c1c(Br)cc(F)cc1Br,"[-0.828168, 1.307606, -0.66977, -0.66977, -0.224618, 0.160844, -0.077049, -0.268365, 0.369674, -0.142126, -0.268365, 0.160844, -0.056595, 0.410349, 0.410349, 0.192579, 0.192579]"
CCOC(=O)c1n[nH]cc1C1CC(NC(C)=O)CC(CC(C)C)O1,"[-0.364883, 0.128354, -0.294248, 0.600362, -0.593562, -0.029728, -0.348346, -0.042928, -0.052218, -0.072269, 0.192137, -0.268303, 0.201761, -0.446313, 0.651589, -0.498606, -0.696306, -0.275209, 0.210308, -0.22892, 0.138167, -0.364075, -0.364075, -0.391864, 0.119045, 0.119045, 0.119045, 0.072188, 0.072188, 0.367432, 0.16304, 0.042989, 0.100893, 0.100893, 0.067993, 0.358974, 0.151718, 0.151718, 0.151718, 0.099002, 0.099002, 0.034439, 0.084595, 0.084595, 0.040684, 0.10133, 0.10133, 0.10133, 0.10133, 0.10133, 0.10133]"
O1c2c(cccc2)CCC[C@]12O[C@@H](CCO)C[C@@H](O)[C@@H]2O,"[-0.356294, 0.211335, 0.011563, -0.146016, -0.120581, -0.091455, -0.207156, -0.15034, -0.107918, -0.247013, 0.411589, -0.41283, 0.222737, -0.234206, 0.14289, -0.645243, -0.286352, 0.204639, -0.630105, 0.064649, -0.585144, 0.113404, 0.107481, 0.108768, 0.133542, 0.086601, 0.087777, 0.077296, 0.07094, 0.100748, 0.105914, 0.034761, 0.091039, 0.095208, 0.053082, 0.047873, 0.436149, 0.113545, 0.106732, 0.063818, 0.438639, 0.065142, 0.412792]"
Clc1ccn2ccnc2c1I,"[-0.087708, 0.145988, -0.216854, 0.027509, 0.043967, -0.137273, 0.017065, -0.557968, 0.285852, -0.124121, -0.022262, 0.16404, 0.166132, 0.161511, 0.134121]"
Fc1c(N2C(=O)CCC2)cc(Cc2n[nH]c(=O)c3c2NCCC3)cc1,"[-0.147467, 0.20663, 0.0736, -0.168822, 0.570427, -0.665269, -0.269927, -0.122841, -0.022623, -0.229307, 0.104892, -0.222501, 0.122645, -0.238657, -0.213826, 0.482807, -0.751007, -0.184118, 0.158932, -0.328028, 0.03045, -0.155577, -0.120984, -0.130458, -0.215577, 0.129897, 0.129897, 0.089917, 0.089917, 0.081443, 0.081443, 0.136281, 0.118959, 0.118959, 0.355285, 0.339674, 0.072484, 0.072484, 0.088264, 0.088264, 0.084355, 0.084355, 0.121839, 0.152889]"
CCOC(=O)Nc1nc(F)ccc1I,"[-0.360828, 0.131578, -0.325163, 0.772986, -0.66243, -0.467197, 0.415212, -0.507623, 0.47059, -0.167927, -0.284525, -0.00601, -0.123249, -0.031647, 0.118547, 0.118547, 0.118547, 0.069629, 0.069629, 0.329971, 0.174403, 0.146959]"
Cc1n[nH]c(C)c1S(=O)(=O)N(C)C(C#N)c1cccs1,"[-0.400538, 0.297744, -0.397824, -0.123622, 0.314583, -0.413039, -0.392301, 1.189034, -0.625649, -0.625649, -0.30178, -0.212784, 0.065559, 0.331104, -0.510335, -0.034277, -0.147668, -0.116166, -0.175078, 0.077499, 0.140924, 0.140924, 0.140924, 0.376921, 0.146153, 0.146153, 0.146153, 0.117328, 0.117328, 0.117328, 0.152721, 0.150842, 0.136531, 0.170962]"
CCc1c(C(=O)[O-])sc(=O)n1C1CC[NH+](C)CC1,"[-0.313784, -0.144095, 0.186969, -0.251395, 0.720578, -0.792487, -0.825452, -0.031063, 0.44067, -0.573291, -0.151014, 0.125674, -0.216918, -0.046443, 0.086826, -0.260537, -0.046443, -0.216918, 0.107579, 0.107579, 0.107579, 0.107351, 0.107351, 0.088483, 0.113254, 0.113254, 0.119033, 0.119033, 0.328268, 0.141927, 0.141927, 0.141927, 0.119033, 0.119033, 0.113254, 0.113254]"
[O-]C(=O)C1(C)C2C(C)(C3C4(C5OC5(C)C(C4)CC3)C(O)C2)CCC1,"[-0.833853, 0.683552, -0.829839, 0.034095, -0.365655, -0.046521, 0.128205, -0.371705, -0.059251, 0.030261, 0.014727, -0.417932, 0.274978, -0.410606, -0.056887, -0.200169, -0.144591, -0.163621, 0.243585, -0.631494, -0.224526, -0.175788, -0.117927, -0.156738, 0.104456, 0.103867, 0.105872, 0.044276, 0.107764, 0.110252, 0.10659, 0.059215, 0.094227, 0.130572, 0.129747, 0.127706, 0.074085, 0.071525, 0.09006, 0.079989, 0.071859, 0.080131, 0.069126, 0.019679, 0.42141, 0.081145, 0.079535, 0.074711, 0.074669, 0.066147, 0.072129, 0.070424, 0.076532]"
Cn1c(C(=O)[O-])c(N)c2ccc(C(F)(F)F)nc12,"[-0.20273, 0.00195, -0.145678, 0.670962, -0.80039, -0.80336, 0.183741, -0.694141, -0.124679, -0.028081, -0.198317, 0.047756, 0.736468, -0.253272, -0.253272, -0.253272, -0.419709, 0.26389, 0.112353, 0.112353, 0.112353, 0.333683, 0.333683, 0.129482, 0.138226]"
COCc1nc2cc(Cl)cnc2n1C(C)(C)C(=O)[O-],"[-0.138631, -0.289669, -0.022726, 0.335598, -0.567521, 0.145452, -0.167659, 0.095251, -0.129435, 0.023386, -0.374607, 0.238036, -0.159668, 0.203933, -0.398753, -0.398753, 0.651262, -0.800318, -0.799993, 0.100687, 0.100687, 0.100687, 0.101583, 0.101583, 0.16442, 0.114612, 0.128426, 0.128426, 0.128426, 0.128426, 0.128426, 0.128426]"
CC1CCN(C(=O)OC(C)(C)C)CC2[NH2+]C(C)(C)CC12,"[-0.358586, 0.048398, -0.188225, -0.031782, -0.234479, 0.691914, -0.670859, -0.349161, 0.456106, -0.431088, -0.431088, -0.431088, -0.077248, 0.111894, -0.293899, 0.362607, -0.423287, -0.423287, -0.246434, -0.052394, 0.108459, 0.108459, 0.108459, 0.056725, 0.085529, 0.085529, 0.08827, 0.08827, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.090811, 0.090811, 0.10166, 0.366758, 0.366758, 0.133777, 0.133777, 0.133777, 0.133777, 0.133777, 0.133777, 0.108994, 0.108994, 0.072857]"
O=C1CCc2cc(OC(=O)c3scnc3Cl)ccc2N1,"[-0.714802, 0.622606, -0.267482, -0.139433, 0.03909, -0.243627, 0.240508, -0.29259, 0.643372, -0.577496, -0.258569, 0.176571, 0.061245, -0.397139, 0.283332, -0.048372, -0.193411, -0.172384, 0.169841, -0.41594, 0.130995, 0.130995, 0.102594, 0.102594, 0.149899, 0.192728, 0.148583, 0.139252, 0.38704]"
O=C([O-])C(c1ncccn1)c1ccc(Cl)cc1Cl,"[-0.815313, 0.713595, -0.805483, -0.2482, 0.426654, -0.450392, 0.160729, -0.197249, 0.160729, -0.450392, 0.039061, -0.100503, -0.167046, 0.171157, -0.140337, -0.228573, 0.124452, -0.097638, 0.126864, 0.104737, 0.144743, 0.104737, 0.12889, 0.137199, 0.157582]"
CCOc1ccccc1C(F)(F)c1nc(-c2ccc(C#N)cn2)no1,"[-0.369807, 0.116052, -0.254495, 0.275957, -0.237123, -0.041679, -0.133913, -0.078978, -0.211896, 0.475966, -0.214165, -0.214165, 0.273231, -0.423941, 0.281987, 0.199587, -0.127559, -0.032278, 0.010115, 0.31522, -0.474946, 0.101995, -0.369432, -0.260442, -0.035652, 0.117603, 0.117603, 0.117603, 0.071127, 0.071127, 0.139668, 0.114024, 0.113822, 0.119478, 0.150937, 0.162609, 0.134754]"
COc1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1,"[-0.1266, -0.253214, 0.262364, -0.224685, -0.110534, 0.024836, -0.017646, -0.279455, 0.581366, -0.488916, -0.551854, 0.563799, -0.546005, -0.37694, 0.416322, -0.449237, -0.648751, -0.232801, 0.578862, -0.494286, -0.587452, -0.110534, -0.224685, 0.105678, 0.105678, 0.105678, 0.129571, 0.120795, 0.072117, 0.16064, 0.161746, 0.161746, 0.161746, 0.15004, 0.15004, 0.137551, 0.137551, 0.137551, 0.447971, 0.109799, 0.163261, 0.163261, 0.163261, 0.120795, 0.129571]"
CSc1nnc(CNc2ccc(Cl)cc2)n1N,"[-0.344657, -0.009162, 0.175064, -0.39478, -0.391865, 0.252019, -0.051059, -0.40972, 0.231387, -0.189385, -0.150347, 0.12063, -0.173087, -0.14807, -0.197913, 0.109664, -0.585459, 0.154111, 0.154111, 0.154111, 0.093226, 0.093226, 0.285783, 0.131062, 0.130811, 0.130811, 0.131062, 0.349212, 0.349212]"
CC(C)[NH+](C)C1(C[NH3+])CCC(c2ccccc2)CC1,"[-0.406108, 0.213251, -0.406108, -0.073337, -0.248409, 0.202645, -0.063184, -0.407919, -0.224728, -0.148275, -0.013159, 0.075152, -0.157865, -0.096585, -0.119235, -0.096585, -0.157865, -0.148275, -0.224728, 0.135699, 0.135699, 0.135699, 0.052606, 0.135699, 0.135699, 0.135699, 0.316759, 0.153456, 0.153456, 0.153456, 0.136983, 0.136983, 0.389188, 0.389188, 0.389188, 0.121227, 0.121227, 0.081954, 0.081954, 0.072094, 0.107522, 0.105211, 0.105577, 0.105211, 0.107522, 0.081954, 0.081954, 0.121227, 0.121227]"
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccccc1,"[-0.673785, 0.586767, -0.195774, -0.080749, 0.272154, -0.570148, 1.228173, -0.649527, -0.658651, -0.205318, -0.061593, -0.098296, -0.032239, -0.172782, 0.199463, -0.41953, 0.212216, -0.185207, -0.078329, -0.109089, -0.07687, -0.180182, 0.15481, 0.15481, 0.161872, 0.137966, 0.129663, 0.122306, 0.099875, 0.372928, 0.137809, 0.113631, 0.112184, 0.113631, 0.137809]"
NC(=O)c1cccnc1-n1cc(Br)cn1,"[-0.661067, 0.63104, -0.704104, -0.142476, -0.038687, -0.133871, 0.127914, -0.433019, 0.281701, 0.121358, -0.101294, 0.00015, -0.079394, -0.020929, -0.37275, 0.395062, 0.395062, 0.150397, 0.141579, 0.112131, 0.170754, 0.160445]"
CCNC(=O)c1cccc(NC(=O)C2CCCC2)c1,"[-0.360545, 0.077455, -0.39621, 0.567956, -0.730917, -0.022328, -0.132201, -0.067616, -0.18464, 0.239302, -0.446389, 0.585266, -0.696663, -0.104026, -0.135948, -0.111481, -0.111481, -0.135948, -0.211525, 0.109253, 0.109253, 0.109253, 0.070583, 0.070583, 0.359691, 0.123832, 0.118534, 0.135216, 0.372689, 0.098206, 0.072776, 0.072776, 0.065081, 0.065081, 0.065081, 0.065081, 0.072776, 0.072776, 0.149416]"
CCC(CC)(C(=O)[O-])n1c(=O)ccc2cc(N)ccc12,"[-0.319126, -0.137702, 0.103346, -0.132273, -0.315911, 0.678838, -0.824227, -0.792184, -0.190285, 0.519029, -0.661375, -0.267059, -0.056045, 0.021293, -0.266167, 0.280437, -0.738342, -0.186876, -0.168332, 0.136323, 0.102863, 0.101828, 0.109415, 0.088784, 0.08507, 0.076941, 0.079242, 0.101733, 0.102342, 0.101513, 0.148267, 0.131117, 0.130929, 0.355888, 0.348306, 0.132833, 0.119566]"
CN(C)C(=O)CCN(C)c1ccc(C(=O)[O-])cc1N,"[-0.221739, -0.04975, -0.233273, 0.533318, -0.719621, -0.297519, -0.009141, -0.16278, -0.227568, 0.047426, -0.157181, -0.180034, -0.056591, 0.725322, -0.829519, -0.829204, -0.255284, 0.232525, -0.696422, 0.114017, 0.114017, 0.114017, 0.114017, 0.114017, 0.114017, 0.119686, 0.119686, 0.068926, 0.068926, 0.098123, 0.098123, 0.098123, 0.121163, 0.11443, 0.131042, 0.332355, 0.332355]"
COc1cccc(OC)c1-c1cnn(C)c(=O)c1N,"[-0.129229, -0.214024, 0.241891, -0.277952, -0.033189, -0.277952, 0.241891, -0.214024, -0.129229, -0.167169, -0.044363, 0.023688, -0.352348, 0.130316, -0.247395, 0.386615, -0.671383, 0.135967, -0.620073, 0.107286, 0.107286, 0.107286, 0.128365, 0.116145, 0.128365, 0.107286, 0.107286, 0.107286, 0.118916, 0.128976, 0.128976, 0.128976, 0.347762, 0.347762]"
CCn1nccc1NS(=O)(=O)c1cc(C)ccc1OC,"[-0.352686, 0.002378, 0.076732, -0.472439, 0.014974, -0.346674, 0.297433, -0.548613, 1.237348, -0.631386, -0.605163, -0.245466, -0.124345, 0.134811, -0.371525, -0.087877, -0.226105, 0.271138, -0.197345, -0.121714, 0.122305, 0.114305, 0.119391, 0.095144, 0.097191, 0.130064, 0.161272, 0.372688, 0.130303, 0.122041, 0.120521, 0.12073, 0.123665, 0.146608, 0.107884, 0.10582, 0.106591]"
CCc1c(C)nc(C(C)C)nc1SCC(=O)[O-],"[-0.324925, -0.093109, -0.080989, 0.325662, -0.409768, -0.511931, 0.409093, 0.036712, -0.350409, -0.350409, -0.467759, 0.200665, -0.057074, -0.294512, 0.760086, -0.82742, -0.82493, 0.10551, 0.10551, 0.10551, 0.083377, 0.083377, 0.136244, 0.136244, 0.136244, 0.066126, 0.106802, 0.106802, 0.106802, 0.106802, 0.106802, 0.106802, 0.131031, 0.131031]"
O=C1N(C2ON=C(c3cocc3)C2)C(=O)c2c1cccc2,"[-0.53294, 0.533661, -0.30154, 0.316389, -0.221579, -0.295501, 0.224715, -0.060685, 0.010714, -0.127909, 0.027294, -0.235848, -0.290534, 0.529171, -0.502015, -0.078127, -0.077648, -0.063731, -0.068205, -0.069238, -0.069875, 0.089804, 0.148079, 0.14066, 0.155506, 0.14841, 0.148233, 0.131777, 0.126623, 0.127328, 0.137013]"
C=C[C@@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,"[-0.373159, -0.042639, -0.001867, -0.353903, 0.163781, -0.622355, 0.077823, -0.172053, -0.130322, -0.00378, -0.255439, 0.687685, -0.67073, -0.365027, 0.452629, -0.430335, -0.430335, -0.430335, 0.137295, 0.137295, 0.09521, 0.069736, 0.109259, 0.109259, 0.109259, 0.053506, 0.40485, 0.054562, 0.094756, 0.094756, 0.084876, 0.084876, 0.071374, 0.071374, 0.124236, 0.124236, 0.124236, 0.124236, 0.124236, 0.124236, 0.124236, 0.124236, 0.124236]"
Cn1c(O)c(C(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O,"[-0.227956, -0.168131, 0.428074, -0.435428, -0.316777, -0.02071, 0.07861, -0.144276, -0.100257, -0.116423, -0.096119, -0.150178, 0.070915, -0.156195, -0.10418, -0.118504, -0.108154, -0.125854, 0.508383, -0.639107, -0.180869, -0.201199, 0.608639, -0.65455, 0.139687, 0.145181, 0.137714, 0.453109, 0.083054, 0.106087, 0.105761, 0.10485, 0.102889, 0.099661, 0.111305, 0.103398, 0.104093, 0.104701, 0.101291, 0.123562, 0.123367, 0.120534]"
N=c1sc2c(n1CC(=O)c1ccc(Cl)cc1)CCCC2,"[-0.867975, 0.387691, -0.068602, -0.075354, 0.097593, -0.128934, -0.178712, 0.455092, -0.522181, -0.061763, -0.066799, -0.159424, 0.176581, -0.129586, -0.159424, -0.066799, -0.170976, -0.11454, -0.120708, -0.132956, 0.365728, 0.158463, 0.158463, 0.12973, 0.143916, 0.143916, 0.12973, 0.096537, 0.096537, 0.077756, 0.077756, 0.076553, 0.076553, 0.08807, 0.08807]"
CC(NC(=O)c1occc1CSc1ccccc1)C(N)=O,"[-0.3806, 0.067149, -0.402946, 0.520367, -0.681112, -0.00934, -0.110956, 0.071388, -0.264767, 0.082674, -0.16689, -0.131727, 0.0676, -0.14936, -0.084279, -0.111784, -0.088193, -0.146979, 0.6168, -0.69115, -0.700473, 0.122778, 0.122778, 0.122778, 0.095877, 0.32025, 0.144484, 0.163543, 0.119276, 0.119276, 0.120196, 0.111967, 0.108184, 0.111967, 0.120196, 0.395514, 0.395514]"
Cc1cc(C)cc(N(C)C(=O)C2C[NH2+]C(C)C[NH2+]2)c1,"[-0.374367, 0.182971, -0.23643, 0.182971, -0.374367, -0.261259, 0.180955, -0.119964, -0.238579, 0.472609, -0.609045, 0.002835, -0.073725, -0.222249, 0.171068, -0.395242, -0.081904, -0.213002, -0.261259, 0.120727, 0.120727, 0.120727, 0.115116, 0.120727, 0.120727, 0.120727, 0.133865, 0.132648, 0.132648, 0.132648, 0.145924, 0.154067, 0.154067, 0.377721, 0.377721, 0.114266, 0.133083, 0.133083, 0.133083, 0.142354, 0.142354, 0.377555, 0.377555, 0.133865]"
Cc1csc(-c2cn(C(C)C)c(=O)n(Cc3ccccc3)c2=O)n1,"[-0.387599, 0.290581, -0.29393, 0.0616, 0.201447, -0.220761, 0.089095, -0.138701, 0.218501, -0.397009, -0.397009, 0.594241, -0.613934, -0.210532, -0.046394, 0.071389, -0.143743, -0.095098, -0.106413, -0.095098, -0.143743, 0.519338, -0.592186, -0.471582, 0.129671, 0.129671, 0.129671, 0.185004, 0.150841, 0.071959, 0.126224, 0.126224, 0.126224, 0.126224, 0.126224, 0.126224, 0.106143, 0.106143, 0.109369, 0.107492, 0.107371, 0.107492, 0.109369]"
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,"[-0.325444, -0.057759, -0.216441, 0.3414, -0.555888, 0.234868, -0.385622, -0.072136, 0.327366, -0.4085, -0.499079, 0.094647, -0.062749, -0.271436, 0.417102, -0.248455, -0.133519, -0.473931, 0.280794, -0.076231, 0.101712, 0.101712, 0.101712, 0.064383, 0.064383, 0.106003, 0.106003, 0.131589, 0.131589, 0.131589, 0.139745, 0.139745, 0.139745, 0.136149, 0.152521, 0.114145, 0.114145, 0.114145]"
CCC(C)c1ccc(-c2csc(CC(O)C[NH3+])n2)cc1,"[-0.327224, -0.10398, 0.037304, -0.359226, 0.075344, -0.150968, -0.127707, 0.025085, 0.179871, -0.274717, 0.053267, 0.2214, -0.285429, 0.241378, -0.627301, -0.004509, -0.433868, -0.400393, -0.127707, -0.150968, 0.100013, 0.100013, 0.100013, 0.066462, 0.066462, 0.056454, 0.105279, 0.105279, 0.105279, 0.108188, 0.111396, 0.183542, 0.138469, 0.138469, 0.050153, 0.377328, 0.108564, 0.108564, 0.396946, 0.396946, 0.396946, 0.111396, 0.108188]"
C[NH+](C)CCn1c(C(C)(C)[NH3+])[nH+]c2c1NCCC2,"[-0.250588, 0.083509, -0.250588, -0.074325, -0.075329, -0.057282, 0.19576, 0.330904, -0.444893, -0.444893, -0.502992, -0.284061, 0.080116, 0.186221, -0.404683, 0.02558, -0.15712, -0.166934, 0.15022, 0.15022, 0.15022, 0.336025, 0.15022, 0.15022, 0.15022, 0.121169, 0.121169, 0.137134, 0.137134, 0.154666, 0.154666, 0.154666, 0.154666, 0.154666, 0.154666, 0.412654, 0.412654, 0.412654, 0.409108, 0.329117, 0.079455, 0.079455, 0.092242, 0.092242, 0.105034, 0.105034]"
CCOC(=O)c1csc(NC(=O)c2nc(C)sc2C(C)C)n1,"[-0.362905, 0.123029, -0.275192, 0.588861, -0.622275, 0.058853, -0.214709, 0.102406, 0.352957, -0.392729, 0.544696, -0.558227, -0.013634, -0.406158, 0.280922, -0.399564, 0.02292, 0.017626, 0.094391, -0.359254, -0.360709, -0.480442, 0.118526, 0.118526, 0.118526, 0.07334, 0.07334, 0.193637, 0.367872, 0.149493, 0.149493, 0.149493, 0.076473, 0.111736, 0.111736, 0.111736, 0.111736, 0.111736, 0.111736]"
O=c1c(Cl)c(Br)cnn1-c1ccccc1,"[-0.614798, 0.446131, -0.022756, -0.024693, 0.055545, -0.025591, 0.006046, -0.20522, 0.050662, 0.136231, -0.16452, -0.081373, -0.091777, -0.081373, -0.16452, 0.156134, 0.137395, 0.118546, 0.113993, 0.118546, 0.137395]"
Cc1cc(C)c(-n2cccn2)c(-c2nccn2CC2COCCO2)c1,"[-0.378283, 0.184549, -0.212537, 0.122628, -0.370202, 0.020033, 0.160479, -0.05783, -0.230554, 0.008294, -0.425733, -0.041489, 0.24229, -0.553635, -0.041211, -0.119187, 0.009375, -0.126102, 0.149073, -0.00945, -0.333885, 0.028548, 0.024648, -0.319023, -0.186966, 0.124371, 0.124371, 0.124371, 0.124786, 0.126105, 0.126105, 0.126105, 0.142867, 0.149748, 0.13253, 0.125243, 0.13657, 0.113364, 0.113364, 0.057747, 0.088225, 0.088225, 0.070295, 0.070295, 0.07797, 0.07797, 0.135544]"
C1CC2C(CCCC23OCCO3)C2(C1)OCCO2,"[-0.101537, -0.14189, -0.114242, -0.114242, -0.14189, -0.101537, -0.250313, 0.437432, -0.394497, 0.0457, 0.0457, -0.394497, 0.437432, -0.250313, -0.394497, 0.0457, 0.0457, -0.394497, 0.073132, 0.073132, 0.073313, 0.073313, 0.077463, 0.077463, 0.073313, 0.073313, 0.073132, 0.073132, 0.102231, 0.102231, 0.073332, 0.073332, 0.073332, 0.073332, 0.102231, 0.102231, 0.073332, 0.073332, 0.073332, 0.073332]"
CN(C)S(=O)(=O)c1ccccc1C1(O)CCCCC1,"[-0.222574, -0.233346, -0.222574, 1.118096, -0.636052, -0.636052, -0.141304, -0.089795, -0.093871, -0.056114, -0.135662, 0.032856, 0.32224, -0.623006, -0.219901, -0.111181, -0.124554, -0.111181, -0.219901, 0.117882, 0.117882, 0.117882, 0.117882, 0.117882, 0.117882, 0.125332, 0.126659, 0.121204, 0.126359, 0.424914, 0.092053, 0.092053, 0.068712, 0.068712, 0.064528, 0.064528, 0.068712, 0.068712, 0.092053, 0.092053]"
Cc1ccc(C(=O)C(C)n2cnc3c(=O)[nH]c(=O)n(C)c23)cc1,"[-0.380309, 0.185677, -0.158069, -0.091075, -0.058654, 0.425682, -0.502636, 0.057672, -0.392388, -0.056897, 0.146157, -0.46224, -0.103494, 0.568924, -0.659241, -0.475856, 0.662688, -0.672775, -0.111216, -0.225245, 0.208492, -0.091075, -0.158069, 0.125284, 0.125284, 0.125284, 0.121294, 0.120637, 0.097947, 0.135523, 0.135523, 0.135523, 0.15498, 0.402807, 0.140642, 0.140642, 0.140642, 0.120637, 0.121294]"
CC(C)[NH+]=C(N)N1CCN(c2cccc(Cl)c2)CC1,"[-0.402751, 0.263495, -0.391392, -0.417183, 0.567495, -0.665483, -0.235328, -0.053745, -0.044123, -0.171974, 0.202426, -0.231537, -0.051104, -0.219088, 0.179034, -0.158572, -0.284576, -0.045848, -0.048981, 0.122383, 0.114377, 0.122674, 0.056064, 0.122368, 0.115834, 0.122886, 0.366244, 0.412538, 0.40201, 0.098046, 0.104167, 0.074378, 0.094607, 0.116238, 0.114501, 0.126938, 0.143839, 0.113389, 0.076836, 0.079394, 0.109524]"
CCC(NS(=O)(=O)N1CCC(C(C)(C)C)CC1)C1CCCO1,"[-0.326426, -0.132096, 0.115235, -0.586418, 1.258054, -0.645258, -0.645258, -0.320142, -0.004216, -0.171963, -0.018591, 0.233739, -0.386102, -0.386102, -0.386102, -0.171963, -0.004216, 0.166997, -0.182119, -0.152577, 0.075022, -0.363609, 0.102377, 0.102377, 0.102377, 0.080477, 0.080477, 0.066023, 0.349861, 0.073191, 0.073191, 0.088034, 0.088034, 0.053449, 0.106157, 0.106157, 0.106157, 0.106157, 0.106157, 0.106157, 0.106157, 0.106157, 0.106157, 0.088034, 0.088034, 0.073191, 0.073191, 0.039534, 0.091482, 0.091482, 0.084462, 0.084462, 0.052482, 0.052482]"
CCC(Oc1cccc(Cl)c1)C(=O)Nn1cnnc1,"[-0.322931, -0.128904, 0.058034, -0.269621, 0.294554, -0.253637, -0.040673, -0.212414, 0.179282, -0.150083, -0.288441, 0.541765, -0.564452, -0.354592, 0.145378, 0.082591, -0.352204, -0.352204, 0.082591, 0.105696, 0.105696, 0.105696, 0.089225, 0.089225, 0.116924, 0.142114, 0.119022, 0.134983, 0.161974, 0.355966, 0.18972, 0.18972]"
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]"
CC1CC(C)(C)N2C(=O)C(=O)c3c(C[NH+](C)C)c(O)cc1c32,"[-0.357067, 0.052802, -0.245048, 0.33439, -0.4141, -0.4141, -0.211863, 0.43654, -0.546263, 0.358678, -0.42376, -0.166885, -0.015855, -0.078159, 0.074443, -0.245741, -0.245741, 0.260194, -0.506514, -0.229743, 0.032488, 0.102687, 0.112439, 0.112439, 0.112439, 0.070077, 0.103471, 0.103471, 0.126016, 0.126016, 0.126016, 0.126016, 0.126016, 0.126016, 0.131599, 0.131599, 0.302036, 0.146057, 0.146057, 0.146057, 0.146057, 0.146057, 0.146057, 0.469105, 0.167503]"
[NH3+]CCc1c(-c2cccc(F)c2)nn2cccnc12,"[-0.437715, 0.06589, -0.153644, -0.13028, 0.133303, 0.081681, -0.160794, -0.053653, -0.233465, 0.308043, -0.168959, -0.267237, -0.44337, 0.160768, 0.039567, -0.213368, 0.135583, -0.395219, 0.216375, 0.397394, 0.392724, 0.393977, 0.07733, 0.08863, 0.103646, 0.098959, 0.121864, 0.118716, 0.14973, 0.149863, 0.16526, 0.154589, 0.103812]"
O=C([O-])CCc1nc(COc2ccccc2Cl)oc1O,"[-0.822465, 0.748586, -0.874723, -0.280097, -0.120411, 0.012238, -0.532552, 0.357089, -0.031606, -0.24829, 0.202981, -0.225721, -0.077653, -0.116577, -0.144573, 0.040915, -0.123904, -0.262145, 0.379013, -0.508939, 0.112759, 0.112759, 0.089149, 0.089149, 0.115461, 0.115461, 0.142456, 0.114561, 0.115406, 0.131001, 0.490674]"
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(O)(C(F)(F)F)C(=O)N3)cc1,"[-0.380247, 0.171206, -0.144632, -0.15826, 0.156195, -0.220733, 0.392752, -0.382627, 0.603985, -0.644156, -0.476616, 0.692708, -0.639554, 0.072717, -0.53881, 0.699132, -0.235388, -0.235388, -0.235388, 0.546982, -0.48589, -0.404393, -0.15826, -0.144632, 0.123584, 0.123584, 0.123584, 0.123252, 0.142351, 0.402659, 0.452011, 0.392669, 0.142351, 0.123252]"
CCC(C)NC(=O)C(C)NC(=O)N1CCn2c1nc1ccccc21,"[-0.322709, -0.132453, 0.219092, -0.393754, -0.428337, 0.533507, -0.662224, 0.101055, -0.379414, -0.447693, 0.670584, -0.681885, -0.261523, -0.0247, -0.022533, -0.112375, 0.422843, -0.636661, 0.161533, -0.171793, -0.120382, -0.109236, -0.183009, 0.094964, 0.101193, 0.101193, 0.101193, 0.076542, 0.076542, 0.049505, 0.115921, 0.115921, 0.115921, 0.347587, 0.095738, 0.126019, 0.126019, 0.126019, 0.328314, 0.104841, 0.104841, 0.103132, 0.103132, 0.125656, 0.10751, 0.105655, 0.12871]"
O=C([O-])Cn1cc(-c2ccccc2)c2ncnc(N3CCCC3)c12,"[-0.773456, 0.720987, -0.837625, -0.195277, 0.034892, -0.038293, -0.12748, 0.092141, -0.149399, -0.098288, -0.117051, -0.098666, -0.151035, 0.169648, -0.472561, 0.240249, -0.492055, 0.313715, -0.209212, -0.02879, -0.135915, -0.138668, -0.01718, -0.06418, 0.117415, 0.122059, 0.14193, 0.094039, 0.104895, 0.10438, 0.104095, 0.107298, 0.079947, 0.087049, 0.067493, 0.080452, 0.076796, 0.078208, 0.07122, 0.070788, 0.065437]"
O=C(c1ccco1)N1CCC(Oc2nc3c(F)cccc3s2)CC1,"[-0.666373, 0.464225, 0.057521, -0.184813, -0.197776, 0.041007, -0.146476, -0.132711, -0.026073, -0.221207, 0.202864, -0.236991, 0.372355, -0.5329, 0.08706, 0.227375, -0.146341, -0.236433, -0.071975, -0.153494, 0.003539, -0.006581, -0.221207, -0.026073, 0.166172, 0.156235, 0.143879, 0.092391, 0.092391, 0.108259, 0.108259, 0.076838, 0.151708, 0.121151, 0.132897, 0.108259, 0.108259, 0.092391, 0.092391]"
CC(C)S(=O)(=O)c1cnc(N2CCCC2)nc1N,"[-0.349396, -0.03871, -0.349396, 1.105018, -0.671222, -0.671222, -0.392505, 0.188533, -0.533356, 0.502419, -0.1041, -0.014209, -0.13453, -0.13453, -0.014209, -0.620619, 0.522029, -0.63444, 0.124353, 0.124353, 0.124353, 0.126277, 0.124353, 0.124353, 0.124353, 0.113223, 0.069505, 0.069505, 0.084198, 0.084198, 0.084198, 0.084198, 0.069505, 0.069505, 0.372009, 0.372009]"
NC(c1nnc(CO)o1)c1cccc(Cl)c1F,"[-0.747374, 0.10286, 0.353376, -0.327643, -0.361253, 0.372689, 0.02971, -0.606845, -0.213041, -0.062882, -0.11646, -0.087624, -0.135992, 0.035371, -0.105814, 0.190666, -0.135289, 0.329878, 0.329878, 0.114101, 0.102568, 0.102568, 0.452472, 0.119531, 0.122976, 0.141575]"
C[NH2+]CC(Cc1cnn(C)c1)Cc1ccccc1F,"[-0.197408, -0.148206, -0.042911, 0.004532, -0.188586, 0.007916, -0.062284, -0.462224, 0.239654, -0.26476, -0.15874, -0.186932, -0.013666, -0.126153, -0.122549, -0.072865, -0.233785, 0.229854, -0.160583, 0.13669, 0.131957, 0.135994, 0.361301, 0.346096, 0.112515, 0.093796, 0.078438, 0.09712, 0.106017, 0.138933, 0.143443, 0.123811, 0.125363, 0.161374, 0.093838, 0.092326, 0.11835, 0.108856, 0.108649, 0.144831]"
S1(=O)(=O)OCCOS(=O)(=O)C1=C(O)CCC([O-])=O,"[1.247769, -0.614409, -0.572969, -0.342962, 0.035913, 0.036096, -0.357095, 1.266208, -0.610627, -0.597256, -0.554738, 0.493255, -0.444587, -0.238609, -0.268853, 0.752648, -0.860858, -0.808084, 0.094074, 0.121887, 0.095762, 0.120975, 0.484437, 0.15036, 0.120073, 0.128156, 0.123432]"
CC1C2CCC[NH+]2CCN1c1nc(N)nc2[nH]ncc12,"[-0.396586, 0.110134, 0.066753, -0.185281, -0.146538, -0.047682, 0.010567, -0.071271, -0.057753, -0.138327, 0.367878, -0.584523, 0.619071, -0.678592, -0.62126, 0.357959, -0.18198, -0.295058, -0.016926, -0.252056, 0.131967, 0.132177, 0.135379, 0.054353, 0.096252, 0.115596, 0.108395, 0.100414, 0.104306, 0.12297, 0.109351, 0.31078, 0.117109, 0.12699, 0.120753, 0.099866, 0.354546, 0.347743, 0.332158, 0.120367]"
O=C(OC)/C=C1/N=C(N(N=Cc2ccccc2)C)NC1=O,"[-0.605156, 0.664119, -0.25602, -0.129049, -0.289425, 0.123706, -0.571019, 0.452744, 0.061431, -0.263464, 0.057977, 0.052909, -0.137794, -0.092555, -0.101632, -0.093711, -0.140151, -0.256347, -0.457013, 0.553793, -0.561923, 0.11285, 0.112576, 0.124196, 0.199896, 0.090306, 0.106796, 0.111298, 0.109683, 0.110088, 0.118705, 0.135422, 0.129587, 0.137301, 0.389874]"
CC1=C(c2ccccc2)C1c1nc(CC2CC[NH+](C)CC2)no1,"[-0.344535, 0.123688, -0.04586, 0.083013, -0.127267, -0.096204, -0.094189, -0.096179, -0.133287, -0.238003, 0.444624, -0.58226, 0.38886, -0.241955, 0.041704, -0.19176, -0.032054, 0.033844, -0.240018, -0.034457, -0.186166, -0.352572, -0.100578, 0.139104, 0.139104, 0.139104, 0.118161, 0.113098, 0.111916, 0.113098, 0.118161, 0.115305, 0.124415, 0.124415, 0.05808, 0.098764, 0.098764, 0.111046, 0.111046, 0.34445, 0.141321, 0.141321, 0.141321, 0.111046, 0.111046, 0.098764, 0.098764]"
Cc1sc(-c2cc(F)c(N(C)C)c(F)c2)nc1C(=O)[O-],"[-0.35262, 0.089066, 0.003975, 0.163948, 0.05358, -0.267165, 0.217225, -0.14057, -0.039722, -0.017379, -0.230046, -0.230046, 0.217225, -0.14057, -0.267165, -0.42328, -0.015526, 0.680898, -0.792631, -0.83913, 0.131962, 0.131962, 0.131962, 0.148015, 0.106337, 0.106337, 0.106337, 0.106337, 0.106337, 0.106337, 0.148015]"
Cc1c(COC(=O)c2ccn(C)c(=O)c2)oc2ccccc12,"[-0.341634, 0.009901, 0.108088, 0.002879, -0.274954, 0.611933, -0.552017, 0.029108, -0.228338, 0.050101, 0.008558, -0.236316, 0.510673, -0.710916, -0.294039, -0.233309, 0.20783, -0.204878, -0.087114, -0.130212, -0.115505, -0.059812, 0.1256, 0.118495, 0.123107, 0.110327, 0.124477, 0.149419, 0.150185, 0.127407, 0.133813, 0.128442, 0.165803, 0.140054, 0.109497, 0.109519, 0.113828]"
CCC(C)NC(=O)NCc1c(-n2cccc2)sc2c1CC[NH+](C)C2,"[-0.322603, -0.138466, 0.217724, -0.392105, -0.425161, 0.657168, -0.505711, -0.424684, 0.001229, -0.064077, 0.04054, 0.020617, -0.099364, -0.210009, -0.211547, -0.083937, 0.014618, -0.042767, 0.006832, -0.17553, -0.022698, -0.215239, -0.238027, -0.042256, 0.101505, 0.105494, 0.102568, 0.07467, 0.081936, 0.063971, 0.122477, 0.116852, 0.121609, 0.377968, 0.48148, 0.372971, 0.09719, 0.109472, 0.131694, 0.140284, 0.138348, 0.12286, 0.102614, 0.090896, 0.056734, 0.079507, 0.107491, 0.086994, 0.108755, 0.070176, 0.088936]"
CC(C)(C)C1CCC2(OCCO2)C(O)(CCCO)C1,"[-0.384274, 0.236512, -0.384274, -0.384274, -0.024146, -0.136868, -0.251294, 0.379775, -0.357444, 0.044053, 0.044053, -0.357444, 0.255468, -0.645654, -0.220253, -0.168384, 0.135241, -0.661768, -0.242573, 0.105004, 0.105004, 0.105004, 0.105004, 0.105004, 0.105004, 0.105004, 0.105004, 0.105004, 0.0486, 0.074554, 0.074554, 0.098535, 0.098535, 0.072346, 0.072346, 0.072346, 0.072346, 0.423148, 0.088056, 0.088056, 0.082741, 0.082741, 0.054956, 0.054956, 0.43757, 0.09106, 0.09106]"
O=C(c1ccccn1)N1CCCCCC2[NH2+]CC(c3ccccc3)C12,"[-0.58184, 0.455262, 0.126173, -0.157272, -0.018209, -0.143871, 0.117274, -0.420157, -0.196681, -0.029752, -0.157527, -0.118401, -0.128084, -0.193462, 0.120343, -0.210828, -0.026222, -0.076892, 0.070917, -0.151995, -0.091428, -0.112426, -0.091428, -0.151995, 0.048096, 0.141364, 0.127765, 0.132569, 0.096923, 0.094646, 0.094646, 0.083541, 0.083541, 0.072941, 0.072941, 0.079162, 0.079162, 0.097065, 0.097065, 0.099009, 0.357605, 0.357605, 0.1107, 0.1107, 0.100786, 0.110232, 0.107805, 0.105593, 0.107805, 0.110232, 0.088999]"
O1[C@@]2([N@@H+]3CC[C@H](C(C)(C)C)C[C@@]2(c2ccccc2)CCC3)C1,"[-0.279003, 0.269684, -0.039657, -0.031044, -0.186496, -0.029558, 0.238674, -0.388692, -0.382823, -0.38671, -0.20589, 0.027597, 0.052027, -0.143139, -0.093909, -0.105479, -0.095921, -0.149506, -0.175076, -0.151497, -0.051165, -0.118781, 0.341718, 0.109773, 0.114179, 0.102152, 0.094821, 0.053892, 0.104526, 0.109078, 0.109772, 0.108303, 0.111954, 0.107445, 0.109973, 0.107339, 0.109424, 0.090454, 0.081138, 0.109085, 0.107485, 0.104053, 0.107412, 0.11021, 0.089928, 0.103153, 0.113754, 0.091059, 0.118351, 0.122113, 0.129679, 0.15414]"
COc1cc(O)c(C2[NH2+]CCc3ccccc32)c(OC)c1,"[-0.128845, -0.236552, 0.331735, -0.435302, 0.348729, -0.512394, -0.273279, 0.114802, -0.212753, 0.011243, -0.191999, 0.066287, -0.15254, -0.105583, -0.106132, -0.1389, 0.002078, 0.267176, -0.177563, -0.127983, -0.419286, 0.108518, 0.108518, 0.108518, 0.162089, 0.463589, 0.099895, 0.359563, 0.359563, 0.09779, 0.09779, 0.1076, 0.1076, 0.110571, 0.104755, 0.106922, 0.112349, 0.105872, 0.105872, 0.105872, 0.143819]"
CCCC1=C(C(=O)OC)C(c2cccnc2)NC(=O)N1C(C)C,"[-0.323506, -0.066863, -0.217986, 0.233518, -0.320996, 0.626725, -0.6172, -0.243949, -0.12856, 0.154265, -0.003746, -0.064972, -0.135867, 0.103699, -0.424645, 0.053506, -0.462571, 0.654549, -0.717615, -0.245562, 0.231664, -0.395213, -0.395213, 0.10353, 0.10353, 0.10353, 0.070986, 0.070986, 0.10185, 0.10185, 0.113997, 0.113997, 0.113997, 0.078355, 0.107601, 0.133335, 0.097342, 0.103999, 0.389471, 0.067212, 0.121828, 0.121828, 0.121828, 0.121828, 0.121828, 0.121828]"
Cc1nc(C)c(-c2c(S(N)(=O)=O)cnn2C)s1,"[-0.408081, 0.297847, -0.487943, 0.275393, -0.391852, -0.166706, 0.128583, -0.283766, 1.31717, -0.814991, -0.680967, -0.680967, 0.013966, -0.357982, 0.210729, -0.265263, 0.026409, 0.152413, 0.152413, 0.152413, 0.136419, 0.136419, 0.136419, 0.410752, 0.410752, 0.153312, 0.14237, 0.14237, 0.14237]"
C[C@H]1N=c2ccccc2=C1C=C[C@H]1Nc2ccccc2C(=O)N1C,"[-0.364521, 0.160047, -0.588236, 0.261584, -0.187197, -0.046972, -0.103465, -0.106186, -0.035856, 0.060078, -0.121403, -0.146691, 0.257762, -0.44101, 0.248371, -0.22263, -0.051756, -0.155699, -0.073873, -0.179983, 0.512346, -0.691777, -0.161386, -0.205617, 0.123587, 0.123587, 0.123587, 0.099603, 0.12498, 0.119719, 0.115831, 0.107811, 0.124057, 0.130557, 0.038129, 0.347043, 0.134003, 0.107235, 0.109114, 0.1071, 0.116042, 0.116042, 0.116042]"
O=C(c1ccccc1)c1cn(C)c(/C=C(C#N)/C=N/OC)c1,"[-0.593293, 0.449617, -0.033735, -0.112716, -0.096587, -0.08552, -0.093803, -0.115274, -0.128702, -0.036709, 0.089878, -0.245327, 0.099086, -0.113789, -0.00857, 0.322973, -0.510858, 0.025501, -0.21923, -0.139842, -0.158318, -0.19805, 0.115521, 0.114633, 0.111975, 0.11413, 0.113168, 0.148891, 0.145424, 0.128298, 0.133618, 0.159556, 0.146391, 0.104519, 0.105748, 0.120406, 0.140988]"
O=c1[nH]cnc2c1[nH]cc2C[NH2+]CC(C(O)CO)CO,"[-0.699091, 0.520269, -0.362292, 0.25719, -0.477329, 0.141616, -0.070543, -0.20274, -0.00117, -0.120096, -0.008735, -0.192501, -0.039218, -0.10922, 0.180851, -0.588951, 0.038646, -0.607925, 0.096776, -0.644772, 0.398598, 0.118429, 0.366753, 0.153364, 0.11581, 0.12897, 0.359424, 0.338002, 0.113046, 0.123382, 0.096655, 0.049043, 0.430858, 0.08068, 0.071197, 0.437854, 0.078751, 0.051239, 0.377181]"
O=C1CCCC2(c3ccccc3)Nc3ccccc3N12,"[-0.662355, 0.570394, -0.272292, -0.091336, -0.234652, 0.323725, 0.001807, -0.134613, -0.087802, -0.111834, -0.088618, -0.141423, -0.501257, 0.167742, -0.196555, -0.106189, -0.126773, -0.173345, 0.10818, -0.238374, 0.129559, 0.130136, 0.089694, 0.0729, 0.113885, 0.11225, 0.104507, 0.104578, 0.108431, 0.108014, 0.111183, 0.340662, 0.129516, 0.108347, 0.108051, 0.123856]"
O=C1COc2c1c1c(c3oc(=O)ccc23)C(=O)CO1,"[-0.555843, 0.489521, -0.099987, -0.180748, 0.300992, -0.299893, 0.335208, -0.310008, 0.341636, -0.239371, 0.635431, -0.606527, -0.297769, 0.040876, -0.166807, 0.484377, -0.561465, -0.098924, -0.187508, 0.159236, 0.163394, 0.183005, 0.151915, 0.1614, 0.15786]"
[NH3+]CCc1csc(-c2c[nH]c(=O)c(Cl)c2)n1,"[-0.450341, 0.069216, -0.222102, 0.231387, -0.283829, 0.063535, 0.158142, -0.052103, 0.077025, -0.269478, 0.512255, -0.694059, -0.018796, -0.092517, -0.091834, -0.420196, 0.400617, 0.400617, 0.400617, 0.087626, 0.087626, 0.115299, 0.115299, 0.187143, 0.148489, 0.387165, 0.153191]"
s1c2c(cc1)C1(OC(OC)C2)CC[NH+](Cc2ccc(F)cc2)CC1,"[0.043013, 0.010949, -0.076628, -0.148838, -0.195715, 0.294576, -0.392023, 0.362233, -0.340625, -0.123116, -0.257754, -0.257714, -0.016586, -0.006548, -0.101003, 0.037771, -0.111698, -0.230926, 0.301582, -0.168881, -0.229609, -0.109501, -0.030096, -0.226412, 0.135304, 0.162667, 0.032118, 0.092817, 0.09477, 0.110718, 0.12635, 0.118593, 0.128391, 0.115583, 0.112186, 0.117349, 0.333497, 0.130936, 0.136276, 0.130537, 0.151206, 0.151609, 0.136935, 0.11798, 0.10076, 0.117389, 0.119579]"
O1[C@H](c2ccccc2)OC[C@H]2O[C@@H](OC)CC(=NO)[C@H]12,"[-0.358214, 0.314169, 0.00378, -0.125571, -0.09454, -0.0997, -0.09643, -0.12968, -0.348269, 0.015886, 0.106065, -0.375283, 0.364971, -0.327265, -0.128349, -0.303801, 0.191991, -0.230052, -0.436184, 0.061186, 0.047299, 0.102304, 0.110047, 0.105823, 0.108587, 0.111219, 0.079464, 0.098992, 0.071075, 0.043898, 0.113632, 0.097481, 0.093147, 0.12786, 0.142742, 0.451195, 0.090522]"
N#Cc1cccc(Oc2cccc3cccnc23)c1C#N,"[-0.462022, 0.305625, 0.04674, -0.114615, -0.016012, -0.174797, 0.254179, -0.253426, 0.169371, -0.17645, -0.069756, -0.143679, 0.042704, -0.073906, -0.145841, 0.127052, -0.41777, 0.118115, -0.083335, 0.324413, -0.465317, 0.15314, 0.139612, 0.151454, 0.149199, 0.123603, 0.125419, 0.133742, 0.133058, 0.0995]"
Cc1ccc(O)c(C(=O)c2cnc3nnnn3c2)c1,"[-0.368794, 0.125994, -0.097327, -0.244218, 0.321093, -0.523018, -0.176689, 0.469826, -0.519749, -0.115031, 0.166581, -0.386903, 0.410625, -0.390034, -0.049347, -0.163554, 0.092729, 0.076914, -0.151226, 0.117811, 0.116225, 0.118484, 0.115907, 0.149397, 0.46389, 0.13611, 0.183566, 0.120737]"
Cn1ncc(N2CCC(CNC(=O)CCC3(C)CC3)C2)cc1=O,"[-0.250925, 0.108021, -0.25259, -0.061634, 0.212807, -0.07989, -0.013054, -0.17399, -7e-06, -0.000478, -0.403129, 0.595748, -0.706486, -0.276516, -0.152431, 0.204294, -0.377351, -0.276853, -0.276853, -0.06115, -0.408859, 0.481386, -0.728119, 0.12667, 0.12667, 0.12667, 0.122715, 0.079985, 0.079985, 0.091715, 0.091715, 0.072091, 0.075566, 0.075566, 0.348854, 0.114306, 0.114306, 0.078798, 0.078798, 0.10903, 0.10903, 0.10903, 0.111097, 0.111097, 0.111097, 0.111097, 0.084887, 0.084887, 0.152401]"
CCOC(=O)C(C)S(=O)c1ccc(C(F)(F)F)cn1,"[-0.365655, 0.119841, -0.252102, 0.631853, -0.620416, -0.180308, -0.335161, 0.549692, -0.663009, 0.126003, -0.124291, -0.002013, -0.171595, 0.76765, -0.251554, -0.251554, -0.251554, 0.124134, -0.342803, 0.119793, 0.119793, 0.119793, 0.075001, 0.075001, 0.169155, 0.127245, 0.127245, 0.127245, 0.150814, 0.154268, 0.12749]"
Cc1ccccc1Sc1cccc(F)c1C(C)[NH3+],"[-0.377229, 0.126556, -0.155305, -0.086559, -0.10459, -0.127713, 0.003114, -0.103102, 0.051962, -0.154233, -0.047883, -0.230045, 0.26084, -0.151214, -0.137532, 0.231767, -0.399907, -0.479447, 0.120478, 0.120478, 0.120478, 0.114721, 0.106927, 0.113628, 0.110149, 0.122083, 0.12344, 0.154168, 0.086385, 0.131462, 0.131462, 0.131462, 0.397734, 0.397734, 0.397734]"
Cc1ccc(-n2ccc(C#N)c2C(=O)NCC[NH+](C)C)c(C)c1,"[-0.376052, 0.171425, -0.15771, -0.147144, 0.056012, 0.032464, -0.05263, -0.201589, -0.04941, 0.355122, -0.552702, -0.03798, 0.517937, -0.627028, -0.377558, -0.000371, -0.074496, 0.088488, -0.2485, -0.247704, 0.102451, -0.371015, -0.209322, 0.123202, 0.121609, 0.120415, 0.117481, 0.131526, 0.155848, 0.162005, 0.327956, 0.09544, 0.103175, 0.109965, 0.126056, 0.344455, 0.148591, 0.144251, 0.13912, 0.143342, 0.141466, 0.151115, 0.125808, 0.13142, 0.119778, 0.123288]"
COc1cc(=O)n2c(c1C(=O)N1CCOCC(O)C1)CC[NH2+]CC2,"[-0.131937, -0.184294, 0.321983, -0.44028, 0.534773, -0.695389, -0.108767, 0.220875, -0.308584, 0.518913, -0.664907, -0.143901, -0.076212, 0.038366, -0.344713, 0.004549, 0.209725, -0.638332, -0.102395, -0.237152, -0.002007, -0.207065, -0.032597, -0.063512, 0.11741, 0.11741, 0.11741, 0.173695, 0.107947, 0.107947, 0.074081, 0.074081, 0.08246, 0.08246, 0.043637, 0.447729, 0.097222, 0.097222, 0.143894, 0.143894, 0.123731, 0.123731, 0.378443, 0.378443, 0.129339, 0.129339, 0.120665, 0.120665]"
CC1CCCC(CO)(Nc2c(N)ccc(F)c2F)C1,"[-0.363994, 0.087699, -0.159867, -0.116261, -0.199517, 0.221884, 0.040446, -0.617213, -0.464875, 0.015004, 0.226285, -0.695219, -0.21586, -0.208611, 0.138668, -0.152101, 0.0927, -0.121051, -0.238046, 0.101836, 0.101836, 0.101836, 0.045078, 0.07229, 0.07229, 0.071249, 0.071249, 0.078778, 0.078778, 0.059823, 0.059823, 0.404094, 0.297732, 0.334802, 0.334802, 0.129654, 0.148316, 0.082831, 0.082831]"
Clc1cc(/N=C(/[C@@H]2C(=O)OC(C)=CC2=O)C)ccc1,"[-0.14893, 0.171353, -0.256978, 0.2558, -0.456556, 0.396015, -0.362559, 0.660237, -0.520942, -0.284163, 0.434989, -0.441249, -0.444333, 0.539189, -0.537419, -0.446255, -0.196502, -0.054066, -0.194563, 0.151561, 0.226153, 0.161255, 0.161255, 0.161255, 0.184029, 0.154595, 0.154595, 0.154595, 0.12694, 0.118956, 0.131744]"
CCN1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.35932, 0.048246, -0.254957, 0.525303, -0.655022, -0.154897, -0.061306, -0.191539, -0.051005, 0.106737, -0.370314, 0.314702, -0.058494, -0.14741, -0.120085, -0.119216, -0.151192, -0.127837, 0.164569, -0.600224, 0.114095, 0.114095, 0.114095, 0.082694, 0.082694, 0.121532, 0.086833, 0.099322, 0.099322, 0.089238, 0.075679, 0.079329, 0.073204, 0.073204, 0.067992, 0.067992, 0.067992, 0.067992, 0.073204, 0.073204, 0.114791, 0.062602, 0.362162]"
CCOC(=O)C1(c2ccccc2)CCC=CC1[NH2+]C,"[-0.360234, 0.117779, -0.248058, 0.579677, -0.56044, -0.070261, 0.062189, -0.141686, -0.094541, -0.102106, -0.094541, -0.141686, -0.17536, -0.116966, -0.051057, -0.20423, 0.096759, -0.170477, -0.201855, 0.119258, 0.119258, 0.119258, 0.074438, 0.074438, 0.11992, 0.10421, 0.103139, 0.10421, 0.11992, 0.105879, 0.105879, 0.095235, 0.095235, 0.10851, 0.12067, 0.114467, 0.329952, 0.329952, 0.137757, 0.137757, 0.137757]"
NC1=NCC=C1CCc1cccc(Br)c1,"[-0.681166, 0.428371, -0.699565, 0.015719, -0.15292, -0.018058, -0.13829, -0.170833, 0.130727, -0.165026, -0.069829, -0.16511, 0.122979, -0.157636, -0.209933, 0.361897, 0.372079, 0.098865, 0.096568, 0.129835, 0.096793, 0.093895, 0.090938, 0.092008, 0.117418, 0.116399, 0.129839, 0.134037]"
O=C([O-])c1ncnc(C(F)(F)F)c1CC(F)(F)F,"[-0.765029, 0.665782, -0.76293, 0.132212, -0.406778, 0.294596, -0.384835, 0.045809, 0.739006, -0.24095, -0.24095, -0.24095, 0.0571, -0.405043, 0.803064, -0.257127, -0.257127, -0.257127, 0.118679, 0.1813, 0.1813]"
CC1=C(C(=O)Nc2ccc(OCC[NH+](C)C)c(Cl)c2)CCC1,"[-0.386245, 0.183925, -0.170757, 0.555426, -0.632914, -0.406365, 0.244113, -0.178598, -0.206098, 0.180564, -0.246144, 0.033285, -0.070482, 0.074953, -0.245096, -0.245096, 0.057355, -0.12015, -0.249646, -0.145433, -0.106796, -0.178019, 0.12249, 0.12249, 0.12249, 0.338318, 0.123351, 0.141489, 0.092155, 0.092155, 0.123492, 0.123492, 0.34051, 0.145506, 0.145506, 0.145506, 0.145506, 0.145506, 0.145506, 0.161148, 0.082084, 0.082084, 0.071246, 0.071246, 0.087473, 0.087473]"
CCC(C)NC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O,"[-0.323845, -0.13312, 0.221194, -0.392843, -0.425614, 0.57561, -0.667924, -0.186948, -0.017078, 0.085655, -0.204826, 0.035637, -0.308596, 1.175789, -0.6395, -0.653598, -0.317225, -0.007765, -0.139852, -0.142564, -0.010181, 0.496887, -0.613743, 0.103131, 0.099657, 0.102256, 0.07835, 0.073937, 0.049651, 0.116479, 0.116607, 0.115071, 0.352563, 0.160513, 0.141056, 0.147149, 0.151008, 0.14231, 0.089644, 0.07572, 0.083228, 0.077825, 0.084212, 0.077914, 0.076556, 0.079612]"
CC1CCCC(C)N1S(=O)(=O)c1cnc(Cl)s1,"[-0.393091, 0.198291, -0.183678, -0.112719, -0.183678, 0.198291, -0.393091, -0.36614, 1.142803, -0.597873, -0.597873, -0.250684, 0.094478, -0.384919, 0.209887, -0.009272, 0.172946, 0.117508, 0.117508, 0.117508, 0.049718, 0.084933, 0.084933, 0.075734, 0.075734, 0.084933, 0.084933, 0.049718, 0.117508, 0.117508, 0.117508, 0.160637]"
CC([NH3+])c1ccc(N(CCC#N)c2ccccc2)cc1,"[-0.40058, 0.207306, -0.49928, -0.018974, -0.118191, -0.194433, 0.194359, -0.222168, -0.016004, -0.209135, 0.405447, -0.563313, 0.16412, -0.170724, -0.082827, -0.10234, -0.083441, -0.170087, -0.211293, -0.119028, 0.124965, 0.13059, 0.12651, 0.081843, 0.406594, 0.395356, 0.409059, 0.119205, 0.114619, 0.076425, 0.099491, 0.157571, 0.147228, 0.129179, 0.111054, 0.107836, 0.110186, 0.123945, 0.125029, 0.113902]"
S(=O)(=O)(c1ccccc1)c1[n+]([O-])onc1C#N,"[1.072292, -0.573453, -0.573453, -0.1316, -0.071197, -0.081706, -0.044056, -0.081706, -0.071197, -0.179037, 0.434061, -0.32012, 0.007779, -0.138196, 0.150694, 0.289659, -0.350433, 0.138702, 0.129256, 0.125752, 0.129256, 0.138702]"
Cc1c(O)oc(CC(O)C(C)C(O)C(C)C)c(C)c1=O,"[-0.308511, -0.21466, 0.474563, -0.516032, -0.231441, 0.25438, -0.294456, 0.252514, -0.651461, -0.084013, -0.359583, 0.201672, -0.638183, 0.045432, -0.359432, -0.359432, -0.120744, -0.324641, 0.400711, -0.650667, 0.11623, 0.11623, 0.11623, 0.48953, 0.129151, 0.129151, 0.041322, 0.438573, 0.065191, 0.116091, 0.116091, 0.116091, 0.041858, 0.41234, 0.052359, 0.105291, 0.105291, 0.105291, 0.105291, 0.105291, 0.105291, 0.1186, 0.1186, 0.1186]"
Oc1c(C(C)C)cc2c(c1)C[C@@H](O)[C@@H]1[C@]2(C)CCC[C@@]1(CO)C,"[-0.559046, 0.270813, -0.060383, 0.110486, -0.357928, -0.359991, -0.183816, -0.038272, 0.086873, -0.317487, -0.249451, 0.254839, -0.583024, -0.124745, 0.144458, -0.382511, -0.179228, -0.110675, -0.185726, 0.138849, 0.086899, -0.646086, -0.394292, 0.455048, 0.046677, 0.104213, 0.103625, 0.101532, 0.1058, 0.101634, 0.104071, 0.100298, 0.136891, 0.094126, 0.099788, 0.015523, 0.413392, 0.063187, 0.108536, 0.111789, 0.108665, 0.071861, 0.07997, 0.062726, 0.071701, 0.078654, 0.068531, 0.053489, 0.042873, 0.413519, 0.105395, 0.107216, 0.108711]"
Clc1cc(-n2nc(C)c(/C=N/NC(=S)NC)c2Cl)ccc1,"[-0.134477, 0.175741, -0.244635, 0.164992, 0.095376, -0.422998, 0.247063, -0.388663, -0.169114, 0.063809, -0.17551, -0.223909, 0.439921, -0.838195, -0.283314, -0.183769, 0.142598, -0.040485, -0.169117, -0.05467, -0.164451, 0.159425, 0.139131, 0.139131, 0.139131, 0.131033, 0.34339, 0.356603, 0.118181, 0.118181, 0.118181, 0.130934, 0.12858, 0.141904]"
CS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1F,"[-0.578835, 1.322937, -0.656029, -0.656029, -0.54657, 0.041842, 0.125862, -0.100882, 0.07619, -0.097187, 0.105458, -0.090454, 0.07619, -0.097187, 0.125862, -0.100882, 0.219728, 0.219728, 0.219728, 0.39053]"
Cc1c(C)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O,"[-0.320088, -0.118247, 0.183049, -0.390718, -0.116789, 0.260757, -0.384982, 0.110948, -0.149667, 0.763133, -0.24784, -0.24784, -0.24784, -0.077119, 0.051975, -0.051942, -0.347951, 0.515126, -0.682728, 0.122911, 0.122911, 0.122911, 0.14728, 0.14728, 0.14728, 0.131378, 0.179629, 0.377181]"
Cc1[nH]c2ncnn2c(=O)c1NS(=O)(=O)c1ccc(F)cc1,"[-0.416982, 0.279896, -0.331473, 0.455726, -0.572392, 0.220804, -0.395513, -0.019575, 0.455098, -0.580449, -0.050574, -0.520178, 1.213518, -0.639578, -0.639578, -0.14944, -0.036447, -0.220805, 0.33367, -0.156605, -0.220805, -0.036447, 0.161765, 0.161765, 0.161765, 0.402582, 0.159433, 0.354031, 0.140948, 0.172448, 0.172448, 0.140948]"
COC(=O)C(NC(=O)CSc1ncn(N)n1)c1ccccc1,"[-0.130249, -0.244091, 0.585874, -0.5742, -0.010457, -0.409572, 0.620218, -0.655506, -0.287035, -0.034619, 0.286934, -0.507497, 0.084432, 0.323444, -0.635331, -0.467136, 0.04905, -0.140081, -0.088362, -0.097359, -0.088362, -0.140081, 0.116304, 0.116304, 0.116304, 0.112462, 0.342828, 0.154376, 0.154376, 0.1733, 0.353549, 0.353549, 0.119372, 0.109867, 0.108156, 0.109867, 0.119372]"
Cc1ccc(C([NH3+])(C(=O)[O-])c2ccccc2)c(C)c1,"[-0.375955, 0.170641, -0.173705, -0.115957, -0.052225, 0.097143, -0.467636, 0.646716, -0.762586, -0.754922, 0.029244, -0.13584, -0.089879, -0.103595, -0.089879, -0.13584, 0.135671, -0.37804, -0.224854, 0.119802, 0.119802, 0.119802, 0.113155, 0.109021, 0.388091, 0.388091, 0.388091, 0.116432, 0.10935, 0.105744, 0.10935, 0.116432, 0.1212, 0.1212, 0.1212, 0.11473]"
Cn1nc(Sc2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O,"[-0.248593, 0.066825, -0.184068, 0.009656, -0.075263, 0.062745, -0.121025, -0.176812, 0.164973, 0.155788, -0.222279, -0.285282, 0.070299, -0.214542, 0.0713, -0.288502, 0.486067, -0.574147, -0.138117, -0.209376, 0.548882, -0.627094, 0.136372, 0.136372, 0.136372, 0.123286, 0.13878, 0.149246, 0.073456, 0.073456, 0.106347, 0.106347, 0.073456, 0.073456, 0.133872, 0.133872, 0.133872]"
COC(=O)N1c2ccccc2C=Cc2ccccc21,"[-0.119599, -0.26634, 0.696561, -0.671055, -0.265353, 0.141517, -0.169463, -0.085673, -0.099037, -0.132074, 0.03435, -0.131846, -0.131846, 0.03435, -0.132074, -0.099037, -0.085673, -0.169463, 0.141517, 0.11232, 0.11232, 0.11232, 0.13008, 0.114544, 0.110719, 0.116035, 0.115261, 0.115261, 0.116035, 0.110719, 0.114544, 0.13008]"
N#CCCCn1cnc2cccc(Br)c2c1=O,"[-0.5729, 0.398791, -0.185304, -0.136207, -0.03704, -0.100792, 0.225243, -0.499356, 0.256732, -0.171088, -0.033968, -0.152882, 0.123454, -0.117824, -0.174708, 0.512335, -0.598216, 0.155629, 0.15623, 0.098137, 0.096809, 0.115181, 0.10122, 0.140357, 0.129958, 0.130857, 0.139349]"
CNc1cccc2c(OCC3CCC[NH+]3C)ncc(C)c12,"[-0.176018, -0.354962, 0.201728, -0.227838, -0.07264, -0.176909, -0.057054, 0.386414, -0.235353, -0.003044, 0.088368, -0.170844, -0.131845, -0.031523, 0.016227, -0.251144, -0.499159, -0.001909, 0.065032, -0.372727, -0.040557, 0.098994, 0.098994, 0.098994, 0.294108, 0.11716, 0.112366, 0.110008, 0.084184, 0.084184, 0.111468, 0.098462, 0.098462, 0.089792, 0.089792, 0.11236, 0.11236, 0.337034, 0.145108, 0.145108, 0.145108, 0.096418, 0.121764, 0.121764, 0.121764]"
CCOC(=O)c1cnn2c1NCCC2C(F)(F)F,"[-0.365698, 0.124552, -0.290903, 0.617914, -0.648235, -0.322231, 0.033235, -0.400048, 0.055589, 0.300511, -0.386957, 0.036875, -0.197249, -0.06908, 0.742702, -0.251875, -0.251875, -0.251875, 0.117797, 0.117797, 0.117797, 0.06663, 0.06663, 0.141962, 0.342366, 0.087263, 0.087263, 0.115413, 0.115413, 0.148315]"
Cc1nnc2n1NC(c1ccccc1)C(C(=O)N1CCCCC1)S2,"[-0.419316, 0.328762, -0.417689, -0.395955, 0.179898, 0.042386, -0.343754, 0.092956, 0.030668, -0.133906, -0.091501, -0.10183, -0.091501, -0.133906, -0.160562, 0.49412, -0.674737, -0.14731, -0.017324, -0.145031, -0.124126, -0.145031, -0.017324, -0.009404, 0.157866, 0.157866, 0.157866, 0.316548, 0.109244, 0.111962, 0.108499, 0.109083, 0.108499, 0.111962, 0.133737, 0.083487, 0.083487, 0.085342, 0.085342, 0.071484, 0.071484, 0.085342, 0.085342, 0.083487, 0.083487]"
COC(=O)C(C)(C)[NH2+]CC=Cc1ccc(F)cc1,"[-0.13691, -0.217167, 0.554936, -0.554697, 0.223794, -0.423745, -0.423745, -0.257654, 0.001796, -0.134127, -0.124697, 0.069413, -0.10716, -0.232228, 0.295781, -0.171208, -0.232228, -0.10716, 0.119971, 0.119971, 0.119971, 0.14768, 0.14768, 0.14768, 0.14768, 0.14768, 0.14768, 0.358322, 0.358322, 0.12075, 0.12075, 0.120517, 0.118523, 0.117509, 0.149405, 0.149405, 0.117509]"
Cc1cc(OS(C)(=O)=O)n(-c2ccccc2)n1,"[-0.388755, 0.298103, -0.450199, 0.34266, -0.370287, 1.332416, -0.590275, -0.575627, -0.567922, 0.04595, 0.171094, -0.190119, -0.077665, -0.120408, -0.079669, -0.175992, -0.464414, 0.13886, 0.131625, 0.131287, 0.181034, 0.247261, 0.240152, 0.230307, 0.123078, 0.111274, 0.106662, 0.114351, 0.105214]"
Nc1cc2nnc(-c3ccccc3)c(-c3ccccc3)n2n1,"[-0.666096, 0.44262, -0.436556, 0.270517, -0.310967, -0.250983, 0.069291, 0.035813, -0.132806, -0.090281, -0.096892, -0.090281, -0.132806, 0.101719, 0.027919, -0.123647, -0.090752, -0.08775, -0.090752, -0.123647, 0.15548, -0.479481, 0.387545, 0.387545, 0.192127, 0.112731, 0.109506, 0.109418, 0.109506, 0.112731, 0.119464, 0.115444, 0.109418, 0.115444, 0.119464]"
O=C1[C@@]2([C@H](O)C[NH+](C(C)C)C(C)C)C(C)(C)[C@@H](C1)CC2,"[-0.501557, 0.497109, -0.104299, 0.202893, -0.601331, -0.125266, -0.096253, 0.219012, -0.400101, -0.393558, 0.227293, -0.396055, -0.397149, 0.168454, -0.380766, -0.393972, -0.021601, -0.310164, -0.161369, -0.168369, 0.054167, 0.386002, 0.132383, 0.096105, 0.30847, 0.07472, 0.122253, 0.13625, 0.133966, 0.12624, 0.140597, 0.125834, 0.086419, 0.121927, 0.135214, 0.131835, 0.135923, 0.131455, 0.120707, 0.111612, 0.123576, 0.117604, 0.117729, 0.123712, 0.115394, 0.079968, 0.13568, 0.1419, 0.084543, 0.084598, 0.093741, 0.106525]"
O=C(Nc1c(Cl)cccc1Cl)c1nn[nH]c1Cl,"[-0.643435, 0.567654, -0.429874, 0.110516, 0.092018, -0.094304, -0.160883, -0.046402, -0.160883, 0.092018, -0.094304, -0.070486, -0.266891, -0.09755, -0.143571, 0.185938, -0.000593, 0.347335, 0.141122, 0.130641, 0.141122, 0.400812]"
COc1nccc(CCOc2ccccc2)c1C#N,"[-0.129497, -0.215678, 0.412676, -0.460527, 0.161425, -0.242533, 0.182643, -0.217396, 0.073192, -0.281326, 0.265751, -0.237474, -0.071997, -0.147571, -0.071997, -0.237474, -0.182111, 0.349027, -0.514024, 0.111995, 0.111995, 0.111995, 0.108214, 0.146339, 0.12202, 0.12202, 0.076218, 0.076218, 0.127514, 0.108902, 0.105046, 0.108902, 0.127514]"
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]"
CC(=O)N1CC2(CC[NH2+]C2)Cc2ccc(C)c(C)c21,"[-0.483913, 0.607991, -0.686945, -0.169683, -0.074588, 0.122751, -0.215123, 0.001087, -0.187995, -0.06427, -0.22947, 0.033975, -0.154016, -0.162534, 0.10229, -0.368007, 0.03618, -0.366043, 0.046389, 0.158319, 0.158319, 0.158319, 0.091075, 0.091075, 0.101085, 0.101085, 0.105162, 0.105162, 0.371196, 0.371196, 0.116643, 0.116643, 0.10779, 0.10779, 0.116929, 0.110237, 0.11935, 0.11935, 0.11935, 0.12195, 0.12195, 0.12195]"
CC(NC(=O)N1CC2CCCCC2C1)c1ccn(C)c1,"[-0.390672, 0.20059, -0.490711, 0.64803, -0.778935, -0.225485, -0.049033, -0.008991, -0.15053, -0.121499, -0.121499, -0.15053, -0.008991, -0.049033, -0.04975, -0.281095, -0.122594, 0.092059, -0.22959, -0.173423, 0.116373, 0.116373, 0.116373, 0.04794, 0.325758, 0.075255, 0.075255, 0.06553, 0.069725, 0.069725, 0.066191, 0.066191, 0.066191, 0.066191, 0.069725, 0.069725, 0.06553, 0.075255, 0.075255, 0.138678, 0.127241, 0.11935, 0.11935, 0.11935, 0.139148]"
C[NH+](C)C(C)(C(N)=O)c1ccc(Cl)cc1Cl,"[-0.244623, 0.034854, -0.244623, 0.115017, -0.431031, 0.568613, -0.66469, -0.653711, -0.060644, -0.077893, -0.161649, 0.184514, -0.116226, -0.222915, 0.131056, -0.078194, 0.144192, 0.144192, 0.144192, 0.334459, 0.144192, 0.144192, 0.144192, 0.156632, 0.156632, 0.156632, 0.39606, 0.39606, 0.149502, 0.144716, 0.166299]"
O=C1COC(c2ccccc2Cl)C(C(=O)[O-])N1,"[-0.718639, 0.571907, -0.077292, -0.310074, 0.121827, -0.03551, -0.12014, -0.102189, -0.069002, -0.166551, 0.121292, -0.12651, -0.032456, 0.684035, -0.802581, -0.7986, -0.386841, 0.131455, 0.104248, 0.060109, 0.116685, 0.114459, 0.114893, 0.137372, 0.114953, 0.353149]"
Nc1nc2c(ncn2CCC(CO)CF)c(=O)[nH]1,"[-0.711796, 0.626504, -0.619936, 0.289608, -0.111876, -0.508259, 0.13106, -0.037153, -0.025319, -0.185568, -0.053237, 0.105931, -0.636281, 0.086361, -0.229858, 0.55551, -0.696649, -0.451649, 0.398298, 0.398298, 0.155966, 0.098823, 0.098823, 0.090864, 0.090864, 0.077651, 0.053477, 0.053477, 0.432757, 0.064921, 0.064921, 0.393466]"
S(=O)(=O)(Nc1c(F)cc(F)cc1)[C@@H]1C(C(=O)OC)=CCCC1,"[1.193785, -0.614583, -0.63211, -0.535421, 0.098765, 0.236, -0.141162, -0.357635, 0.315415, -0.163904, -0.248006, -0.117925, -0.151557, -0.123061, 0.602015, -0.609351, -0.260478, -0.121672, -0.035662, -0.131527, -0.114158, -0.140688, 0.384898, 0.191354, 0.154464, 0.134029, 0.167001, 0.108831, 0.122366, 0.111693, 0.124331, 0.100711, 0.095406, 0.083342, 0.088128, 0.08984, 0.096527]"
n1cc(/C=C/C2=NCCN2Cc2ccccc2)ccc1,"[-0.42308, 0.060956, 0.049411, -0.064408, -0.208509, 0.366457, -0.59765, 0.01967, -0.038283, -0.197161, -0.067924, 0.078233, -0.142651, -0.097386, -0.109287, -0.095725, -0.15671, -0.076452, -0.137546, 0.102516, 0.10686, 0.111118, 0.143454, 0.078066, 0.077468, 0.071886, 0.078364, 0.095487, 0.074625, 0.109006, 0.107569, 0.10612, 0.107114, 0.109624, 0.13257, 0.131689, 0.094509]"
O=C(NCc1ccccc1)N1CC2CNCC(C1)C2(F)F,"[-0.730951, 0.642687, -0.452737, 0.000514, 0.075124, -0.148885, -0.098602, -0.10478, -0.098602, -0.148885, -0.265383, -0.033901, -0.147946, -0.00376, -0.520029, -0.00376, -0.147946, -0.033901, 0.511613, -0.231674, -0.231674, 0.325771, 0.074149, 0.074149, 0.114787, 0.107444, 0.106749, 0.107444, 0.114787, 0.088382, 0.088382, 0.108684, 0.072422, 0.072422, 0.287614, 0.072422, 0.072422, 0.108684, 0.088382, 0.088382]"
O(c1nc(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@@]34OCC4)cnc12)C,"[-0.234465, 0.418056, -0.671554, 0.626759, -0.68207, -0.525043, 0.30633, -0.146001, 0.221394, -0.36198, 0.09804, 0.065335, -0.62549, 0.131678, -0.604452, 0.176299, -0.363333, 0.078415, -0.252939, 0.14133, -0.453799, -0.075467, -0.11734, 0.382384, 0.382384, 0.099603, 0.062531, 0.064344, 0.064344, 0.426321, 0.071118, 0.403407, 0.080685, 0.080685, 0.119275, 0.119275, 0.157926, 0.112004, 0.112004, 0.112004]"
COc1ccc(-n2nc(C(C)C)c(CO)c2Cl)cc1,"[-0.133815, -0.240223, 0.263695, -0.210591, -0.135873, 0.101817, 0.100273, -0.452239, 0.150532, 0.084344, -0.357098, -0.357098, -0.168338, 0.130438, -0.630086, 0.118644, -0.055019, -0.135873, -0.210591, 0.10881, 0.10881, 0.10881, 0.138004, 0.13208, 0.065156, 0.109218, 0.109218, 0.109218, 0.109218, 0.109218, 0.109218, 0.064227, 0.064227, 0.421584, 0.13208, 0.138004]"
S1(=O)(=O)N=C(c2ccc(C)cc2)C=C(C(=O)NC2CCCC2)N1C,"[1.262106, -0.60085, -0.60085, -0.578035, 0.366034, 0.002306, -0.112757, -0.157755, 0.172813, -0.38162, -0.157755, -0.112757, -0.370088, 0.162348, 0.527107, -0.646928, -0.407401, 0.193242, -0.179753, -0.11618, -0.11618, -0.179753, -0.16541, -0.22193, 0.117259, 0.118989, 0.122997, 0.122997, 0.122997, 0.118989, 0.117259, 0.159539, 0.355688, 0.056093, 0.082418, 0.082418, 0.067116, 0.067116, 0.067116, 0.067116, 0.082418, 0.082418, 0.136366, 0.136366, 0.136366]"
Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,"[-0.398478, 0.296863, -0.327364, -0.081906, 0.390842, -0.424232, 0.603367, -0.560275, -0.129677, -0.088387, -0.094514, -0.057633, -0.155305, 0.133533, -0.110226, -0.252699, 0.371268, -0.513207, 0.155429, 0.155429, 0.155429, 0.402835, 0.137229, 0.12126, 0.123255, 0.147163]"
CC(C)n1cc(C(=O)[O-])c(=O)cc1-c1cccn1C,"[-0.390962, 0.211386, -0.390962, -0.040046, 0.017587, -0.238482, 0.735148, -0.819179, -0.819342, 0.446894, -0.720667, -0.329008, 0.184579, 0.024714, -0.235205, -0.23343, -0.120046, 0.071183, -0.235557, 0.119496, 0.119496, 0.119496, 0.078317, 0.119496, 0.119496, 0.119496, 0.151461, 0.153776, 0.14561, 0.133275, 0.135362, 0.122206, 0.122206, 0.122206]"
Cc1ccc(Cl)cc1C1C(C(=O)[O-])CC(=O)N1C(C)(C)C,"[-0.371958, 0.112844, -0.134041, -0.168452, 0.157017, -0.158991, -0.209701, 0.011914, 0.083497, -0.144043, 0.714205, -0.843157, -0.795838, -0.289741, 0.557739, -0.665587, -0.243932, 0.37141, -0.412419, -0.412419, -0.412419, 0.119459, 0.119459, 0.119459, 0.119059, 0.132088, 0.13302, 0.062628, 0.09288, 0.135349, 0.135349, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592]"
Cc1sc(=O)n(CC(=O)Oc2ccccc2)c1-c1ccc(F)cc1,"[-0.342434, 0.013945, -0.055301, 0.453017, -0.604462, -0.114999, -0.179336, 0.635343, -0.551548, -0.289752, 0.260879, -0.203375, -0.073804, -0.115696, -0.073804, -0.203375, 0.042019, 0.018345, -0.087387, -0.224233, 0.304901, -0.167677, -0.224233, -0.087387, 0.130539, 0.130539, 0.130539, 0.156446, 0.156446, 0.133106, 0.112947, 0.11032, 0.112947, 0.133106, 0.127137, 0.154571, 0.154571, 0.127137]"
CCC(CC)C([NH3+])c1c(C(C)(C)C)nc2ccccn12,"[-0.333016, -0.118293, -0.042509, -0.124246, -0.315803, 0.121867, -0.460633, -0.067566, 0.133561, 0.228621, -0.380856, -0.371096, -0.386445, -0.573444, 0.288317, -0.19685, -0.065744, -0.149001, -0.013612, 0.017264, 0.107968, 0.108424, 0.105579, 0.080933, 0.088155, 0.075099, 0.062967, 0.086204, 0.105667, 0.098492, 0.105528, 0.07222, 0.405081, 0.40108, 0.367957, 0.095512, 0.11714, 0.119427, 0.114495, 0.103637, 0.105046, 0.110942, 0.11772, 0.120197, 0.148423, 0.125003, 0.134852, 0.125737]"
O=C([O-])C1([NH+]2CCC[NH2+]CC2)C[NH+]2CCC1CC2,"[-0.738296, 0.637866, -0.748849, 0.034017, -0.052314, -0.051489, -0.179469, -0.018916, -0.207613, -0.047145, -0.07581, -0.120408, 0.039431, -0.042597, -0.176758, -0.046651, -0.176758, -0.042597, 0.289647, 0.131357, 0.131357, 0.131537, 0.131537, 0.114825, 0.114825, 0.383283, 0.383283, 0.136934, 0.136934, 0.140408, 0.140408, 0.141854, 0.141854, 0.351996, 0.118742, 0.118742, 0.107665, 0.107665, 0.106686, 0.107665, 0.107665, 0.118742, 0.118742]"
CC([NH2+]Cc1c(C(C)C)nn(C)c1N1CCOCC1)C(N)=O,"[-0.397009, 0.07049, -0.208202, -0.005964, -0.182468, 0.136374, 0.083048, -0.354305, -0.354305, -0.448807, 0.163599, -0.25029, 0.123298, -0.202354, -0.071769, 0.048918, -0.356557, 0.048918, -0.071769, 0.599451, -0.684081, -0.669665, 0.136792, 0.136792, 0.136792, 0.150878, 0.326966, 0.326966, 0.116088, 0.116088, 0.066245, 0.106219, 0.106219, 0.106219, 0.106219, 0.106219, 0.106219, 0.130932, 0.130932, 0.130932, 0.090216, 0.090216, 0.072305, 0.072305, 0.072305, 0.072305, 0.090216, 0.090216, 0.394826, 0.394826]"
CC1CCN(CN2C(=O)[C@@]3(C[N@H+]4CC[C@@H]3CC4)N=C2[O-])CC1,"[-0.361593, 0.086564, -0.182766, -0.030073, -0.263013, 0.10111, -0.268218, 0.484003, -0.58968, 0.136438, -0.07544, -0.008654, -0.023894, -0.177464, -0.013656, -0.177464, -0.023894, -0.8084, 0.632947, -0.768556, -0.030073, -0.182766, 0.101046, 0.101046, 0.101046, 0.04572, 0.079931, 0.079931, 0.058615, 0.058615, 0.074263, 0.074263, 0.121662, 0.121662, 0.353906, 0.108747, 0.108747, 0.093644, 0.093644, 0.086185, 0.093644, 0.093644, 0.108747, 0.108747, 0.058615, 0.058615, 0.079931, 0.079931]"
Cc1ccc(N2C(=O)C(C)N3C(=O)c4ccccc4C23)cc1,"[-0.37642, 0.155332, -0.144483, -0.170108, 0.172168, -0.227616, 0.506379, -0.615813, 0.059285, -0.366048, -0.279286, 0.521462, -0.599731, -0.09659, -0.070279, -0.09628, -0.059067, -0.115744, 0.024779, 0.16345, -0.170108, -0.144483, 0.120045, 0.120045, 0.120045, 0.117841, 0.132168, 0.110271, 0.126611, 0.126611, 0.126611, 0.121873, 0.121549, 0.120654, 0.115091, 0.099776, 0.132168, 0.117841]"
CC[NH+](CC)C1CC(Cc2cc(CCO)on2)C1(C)C,"[-0.361437, 0.010896, -0.0419, 0.011191, -0.356902, 0.056561, -0.244943, -0.00972, -0.21315, 0.266975, -0.367005, 0.282133, -0.259437, 0.143502, -0.640788, -0.095469, -0.3822, 0.16943, -0.393235, -0.399227, 0.126519, 0.126519, 0.126519, 0.105152, 0.105152, 0.328892, 0.105152, 0.105152, 0.126519, 0.126519, 0.126519, 0.093659, 0.109554, 0.109554, 0.06811, 0.114145, 0.114145, 0.1947, 0.123456, 0.123456, 0.058828, 0.058828, 0.443532, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358]"
C=CC[N@H+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,"[-0.295607, -0.068797, -0.055641, -0.041312, -0.028365, -0.190134, 0.008093, -0.123886, 0.064055, -0.156749, -0.211135, 0.221563, -0.534458, 0.088274, -0.273148, 0.027326, 0.501636, -0.540421, -0.249498, -0.206384, 0.258979, -0.580178, 0.041613, -0.216336, 0.145173, 0.145173, 0.108852, 0.129897, 0.129897, 0.296392, 0.115591, 0.115591, 0.111499, 0.111499, 0.118623, 0.132869, 0.454082, 0.143679, 0.129792, 0.129792, 0.116606, 0.116606, 0.445888, 0.125259, 0.118875, 0.118875]"
O=C(OC)C1(C(=O)OC)N=C(C)OC1/C=C/c1ccccc1,"[-0.56945, 0.582445, -0.225267, -0.124496, -0.039786, 0.600687, -0.579218, -0.219576, -0.127117, -0.59207, 0.56093, -0.460311, -0.299777, 0.152089, -0.182816, -0.108176, 0.096244, -0.147478, -0.092522, -0.107682, -0.096937, -0.141915, 0.113263, 0.124189, 0.118261, 0.118515, 0.126403, 0.114752, 0.173312, 0.172327, 0.161639, 0.104565, 0.12536, 0.122935, 0.11405, 0.105431, 0.1071, 0.10848, 0.111616]"
N#Cc1ccc(O)c2sc(Br)cc12,"[-0.547236, 0.338538, -0.047212, -0.075262, -0.227059, 0.331777, -0.499625, -0.138615, 0.066086, 0.037435, -0.024342, -0.21314, 0.084787, 0.13539, 0.155443, 0.455054, 0.167983]"
OCC[NH2+]C1(c2ccccc2Br)CC1,"[-0.637778, 0.098283, -0.028992, -0.235785, 0.212895, -0.03504, -0.109151, -0.095761, -0.070099, -0.14186, 0.072304, -0.106856, -0.272715, -0.272715, 0.458807, 0.06709, 0.06709, 0.11844, 0.11844, 0.353683, 0.353683, 0.132172, 0.118111, 0.123155, 0.132168, 0.145108, 0.145108, 0.145108, 0.145108]"
FC1CN(C(=O)C[NH2+]C2C3C2CN(c2ncccn2)C3)C(C#N)C1,"[-0.231838, 0.260618, -0.132294, -0.158825, 0.515886, -0.622311, -0.155432, -0.163058, 0.037106, -0.109002, -0.109282, -0.016772, -0.170336, 0.496021, -0.517515, 0.17563, -0.255192, 0.174673, -0.516839, -0.015822, 0.109664, 0.309107, -0.498206, -0.258925, 0.064645, 0.140267, 0.110059, 0.1644, 0.173124, 0.372479, 0.357057, 0.135167, 0.138375, 0.142465, 0.075849, 0.080446, 0.098843, 0.137907, 0.098253, 0.074438, 0.079592, 0.135529, 0.130413, 0.143636]"
CC(C)(C)OC(=O)N1CCC2(CC1)C1C[NH2+]CC21,"[-0.430347, 0.453414, -0.430347, -0.430347, -0.347257, 0.689745, -0.684809, -0.240257, -0.006121, -0.205203, 0.158443, -0.205203, -0.006121, -0.163736, -0.014842, -0.222459, -0.014842, -0.163736, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.079869, 0.079869, 0.104912, 0.104912, 0.104912, 0.104912, 0.079869, 0.079869, 0.113947, 0.112909, 0.112909, 0.359988, 0.359988, 0.112909, 0.112909, 0.113947]"
Cc1ncc2c(N3CC[NH+](CCO)CC3)nc3ccccc3n12,"[-0.426259, 0.370482, -0.53845, -0.033944, -0.018478, 0.302825, -0.177289, -0.048888, -0.061126, -0.007507, -0.079575, 0.098865, -0.632655, -0.061126, -0.048888, -0.492216, 0.161621, -0.166826, -0.094757, -0.097312, -0.169948, 0.098677, -0.039405, 0.151085, 0.151085, 0.151085, 0.139752, 0.09703, 0.09703, 0.134459, 0.134459, 0.343092, 0.116418, 0.116418, 0.06755, 0.06755, 0.455586, 0.134459, 0.134459, 0.09703, 0.09703, 0.124909, 0.113208, 0.11535, 0.123134]"
COC(=O)C1CN(C(=O)OC(C)(C)C)Cc2nnn(C)c21,"[-0.137791, -0.248042, 0.620431, -0.579482, -0.177922, -0.019487, -0.224963, 0.697199, -0.666763, -0.34827, 0.454101, -0.432927, -0.432927, -0.432927, -0.056648, 0.106486, -0.346755, -0.22666, 0.192495, -0.254255, 0.033416, 0.119517, 0.119517, 0.119517, 0.146489, 0.09749, 0.09749, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.126519, 0.110884, 0.110884, 0.140411, 0.140411, 0.140411]"
F[C@H]1[C@H](O)[C@@H]2Oc3c(OC)ccc4c3[C@]23[C@H]([C@H]([N@H+](C)CC3)C4)C1,"[-0.230363, 0.18789, 0.113881, -0.614844, 0.099869, -0.28086, 0.109829, 0.155931, -0.225205, -0.12449, -0.222684, -0.152586, 0.071291, -0.12572, 0.054316, -0.050222, 0.091543, 0.002588, -0.247079, -0.042142, -0.19454, -0.235062, -0.230565, 0.050052, 0.091696, 0.411093, 0.085049, 0.112775, 0.1024, 0.101976, 0.127851, 0.11918, 0.095417, 0.112526, 0.323177, 0.139994, 0.145108, 0.153345, 0.119992, 0.126057, 0.114869, 0.100954, 0.126832, 0.117923, 0.111624, 0.099337]"
O=C1NC(=O)C[NH+]([C@@H]2[C@@H]([NH+]3CC(=O)NC(=O)C3)C2)C1,"[-0.574554, 0.622939, -0.465263, 0.624157, -0.572987, -0.226547, 0.037282, 0.015441, 0.019051, 0.035652, -0.219399, 0.62461, -0.576212, -0.469787, 0.625831, -0.576018, -0.230294, -0.316683, -0.224362, 0.403327, 0.202644, 0.194783, 0.350498, 0.16208, 0.176124, 0.358766, 0.199789, 0.196023, 0.409064, 0.198185, 0.200273, 0.195524, 0.192367, 0.207456, 0.200239]"
COc1cc(OC)c(OC)c2c1CC1(CCCCC1)NC2=O,"[-0.131173, -0.209957, 0.226312, -0.341762, 0.183561, -0.215899, -0.129737, 0.111976, -0.284113, -0.121067, -0.166882, -0.020324, -0.239225, 0.271886, -0.201587, -0.116473, -0.129241, -0.116473, -0.201587, -0.457137, 0.583722, -0.710741, 0.107993, 0.107993, 0.107993, 0.146375, 0.110456, 0.110456, 0.110456, 0.100749, 0.100749, 0.100749, 0.10112, 0.10112, 0.085212, 0.085212, 0.071256, 0.071256, 0.068694, 0.068694, 0.071256, 0.071256, 0.085212, 0.085212, 0.34645]"
Ic1nnc2n1CC[NH2+]C2,"[0.038693, 0.184156, -0.359372, -0.361341, 0.285622, -0.056565, -0.053017, -0.033278, -0.17721, -0.1013, 0.12795, 0.12795, 0.135219, 0.135219, 0.386362, 0.386362, 0.167275, 0.167275]"
[O-]C(=O)/C=C(/C=C/C=C(/C(=O)Nc1cc(OC)cc(OC)c1)C)C,"[-0.822421, 0.755693, -0.835191, -0.345104, 0.165408, -0.147635, -0.093969, -0.140067, -0.006903, 0.547508, -0.627136, -0.402893, 0.304957, -0.371922, 0.303993, -0.2452, -0.123625, -0.398441, 0.313403, -0.245406, -0.122748, -0.39386, -0.354335, -0.370602, 0.148775, 0.114605, 0.106342, 0.110108, 0.348908, 0.135643, 0.104525, 0.101868, 0.113219, 0.144763, 0.102381, 0.102369, 0.111429, 0.154295, 0.132224, 0.128849, 0.123484, 0.126223, 0.1251, 0.121386]"
Cc1ccc(-c2n[nH]c(NC(=O)C3CC4CCC3O4)n2)cc1,"[-0.379527, 0.1673, -0.162342, -0.108847, -0.002973, 0.312688, -0.405034, -0.190265, 0.504785, -0.452107, 0.590861, -0.574737, -0.171695, -0.206873, 0.201019, -0.200119, -0.190607, 0.176892, -0.411645, -0.613003, -0.108847, -0.162342, 0.120836, 0.120836, 0.120836, 0.117185, 0.101577, 0.362369, 0.384701, 0.126526, 0.101986, 0.101986, 0.071872, 0.092122, 0.092122, 0.092188, 0.092188, 0.069324, 0.101577, 0.117185]"
S(=O)(=O)(C(F)(F)F)CC[NH+]1CC(C)[NH+](CCOC)CC1,"[0.99045, -0.537615, -0.541655, 0.585031, -0.204109, -0.20222, -0.204951, -0.345502, -0.020912, 0.00442, -0.133696, 0.165272, -0.424802, -0.043633, -0.08698, 0.024687, -0.273669, -0.138985, -0.07471, -0.073094, 0.195325, 0.208491, 0.120963, 0.145255, 0.343589, 0.155966, 0.163265, 0.133715, 0.151292, 0.134542, 0.138628, 0.312793, 0.126869, 0.141055, 0.082745, 0.090415, 0.093249, 0.106428, 0.093063, 0.143283, 0.153326, 0.142207, 0.160209]"
O=C1O[C@H]2[C@@H]3OCc4c(cccc4)[C@@H](c4ccccc4)[C@@H]3O[C@H]2C1,"[-0.63087, 0.683963, -0.316982, 0.103907, 0.095789, -0.323788, 0.034956, 0.012062, 0.037299, -0.141776, -0.105938, -0.100014, -0.147904, -0.115376, 0.089269, -0.150343, -0.096249, -0.117761, -0.096249, -0.150343, 0.119126, -0.345903, 0.176629, -0.369746, 0.100258, 0.081355, 0.079524, 0.079524, 0.097817, 0.107417, 0.104325, 0.109193, 0.084374, 0.109579, 0.106143, 0.105365, 0.106143, 0.109579, 0.063456, 0.065831, 0.17318, 0.17318]"
COCCn1c(C(=O)N2CCCC2C)cc2c1c1ccccc1n2C,"[-0.135241, -0.299199, 0.042873, -0.081985, -0.002636, -0.021218, 0.491841, -0.689552, -0.17252, -0.004633, -0.136864, -0.175531, 0.177146, -0.391676, -0.312313, 0.060551, -0.02515, -0.050286, -0.137157, -0.142432, -0.115309, -0.199399, 0.111842, -0.04771, -0.217155, 0.096827, 0.096827, 0.096827, 0.069644, 0.069644, 0.102861, 0.102861, 0.075875, 0.075875, 0.085492, 0.085492, 0.090512, 0.090512, 0.048616, 0.11556, 0.11556, 0.11556, 0.157976, 0.104148, 0.105046, 0.104427, 0.123232, 0.114778, 0.114778, 0.114778]"
P(c1ccccc1)(c1ccccc1)c1[n+](CC)ccn1C,"[0.107109, -0.057215, -0.103566, -0.074481, -0.059706, -0.069287, -0.097437, -0.06549, -0.101636, -0.074303, -0.053636, -0.072065, -0.079303, 0.05155, 0.052847, 0.021204, -0.35204, -0.080095, -0.087465, 0.100135, -0.224976, 0.104816, 0.112095, 0.111567, 0.108682, 0.100963, 0.090442, 0.106896, 0.113254, 0.114118, 0.107264, 0.087597, 0.096391, 0.116494, 0.120053, 0.137304, 0.151312, 0.150638, 0.129198, 0.127458, 0.133314]"
CC(C)(C)NC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C,"[-0.413835, 0.408006, -0.413835, -0.413835, -0.456578, 0.557904, -0.645723, -0.039784, -0.172449, -0.184656, 0.068156, -0.374413, 0.216683, -0.642581, -0.26034, 0.153315, -0.384503, -0.384503, 0.117538, 0.117538, 0.117538, 0.117538, 0.117538, 0.117538, 0.117538, 0.117538, 0.117538, 0.298539, 0.088342, 0.088342, 0.090494, 0.090494, 0.109442, 0.109442, 0.109442, 0.051505, 0.41365, 0.093278, 0.093278, 0.114814, 0.114814, 0.114814, 0.114814, 0.114814, 0.114814]"
Cc1c(F)c(F)c(CN2CCOCS2(=O)=O)c(F)c1F,"[-0.339686, -0.017486, 0.11771, -0.119596, 0.136325, -0.11452, -0.115198, -0.03829, -0.305013, -0.073696, 0.007826, -0.257391, -0.159062, 1.137407, -0.617472, -0.617472, 0.136325, -0.11452, 0.11771, -0.119596, 0.133969, 0.133969, 0.133969, 0.104035, 0.104035, 0.108372, 0.108372, 0.093215, 0.093215, 0.171272, 0.171272]"
Nc1cccc2ccnc(NC(CCC(=O)[O-])C(=O)[O-])c12,"[-0.690694, 0.291218, -0.256543, -0.070005, -0.210295, 0.128023, -0.279285, 0.08706, -0.518042, 0.392881, -0.378961, 0.027455, -0.140697, -0.281389, 0.755314, -0.874773, -0.827954, 0.690183, -0.794486, -0.821201, -0.182895, 0.339762, 0.356317, 0.126637, 0.109933, 0.110829, 0.122109, 0.081415, 0.260574, 0.065484, 0.085037, 0.078996, 0.112798, 0.105198]"
O=C([O-])C1(C2[NH2+]CCc3cccc(Cl)c32)CCC1,"[-0.815505, 0.671668, -0.813963, -0.040768, 0.091129, -0.214099, 0.008287, -0.200618, 0.08533, -0.158564, -0.064773, -0.175371, 0.115651, -0.068265, -0.074333, -0.187102, -0.131748, -0.187102, 0.097316, 0.346587, 0.346587, 0.111664, 0.111664, 0.114383, 0.114383, 0.119279, 0.120328, 0.131238, 0.095811, 0.095811, 0.081734, 0.081734, 0.095811, 0.095811]"
COc1cccc(-n2c(N)c(C#N)c3c(c2=O)COC(C(C)C)C3)c1,"[-0.127103, -0.241076, 0.28331, -0.238464, -0.041141, -0.212394, 0.198553, -0.221026, 0.432859, -0.626414, -0.254059, 0.360252, -0.579071, 0.151464, -0.214624, 0.514836, -0.645728, 0.064303, -0.33949, 0.170954, 0.062226, -0.3585, -0.3585, -0.252496, -0.288679, 0.107142, 0.107142, 0.107142, 0.13759, 0.120052, 0.138764, 0.384209, 0.384209, 0.071342, 0.071342, 0.048061, 0.05619, 0.104842, 0.104842, 0.104842, 0.104842, 0.104842, 0.104842, 0.117932, 0.117932, 0.161908]"
S(=O)(=O)(N(c1onc(C)c1C)CC([O-])=O)c1ccc(N)cc1,"[1.162421, -0.61113, -0.637819, -0.303467, 0.292103, -0.128544, -0.424911, 0.255547, -0.383206, -0.113022, -0.321263, -0.1612, 0.71376, -0.845407, -0.772333, -0.206084, -0.0479, -0.226431, 0.348703, -0.661169, -0.239504, -0.044375, 0.144361, 0.141325, 0.141844, 0.123219, 0.119685, 0.129294, 0.122118, 0.130437, 0.123286, 0.142682, 0.385905, 0.384254, 0.143379, 0.123446]"
CC[NH+]=C(N)N(C)Cc1cc(Br)cs1,"[-0.36856, 0.078202, -0.375572, 0.559661, -0.663879, -0.202705, -0.227587, -0.06114, 0.015771, -0.217876, 0.099848, -0.11122, -0.245964, 0.093302, 0.119459, 0.119459, 0.119459, 0.080851, 0.080851, 0.370822, 0.407481, 0.407481, 0.120281, 0.120281, 0.120281, 0.106563, 0.106563, 0.156787, 0.191104]"
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]"
Cc1c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c(=O)n1C,"[-0.4493, 0.381884, -0.44127, 1.267182, -0.630408, -0.630408, -0.538431, 0.29973, -0.235953, -0.043772, -0.219548, 0.178708, -0.155494, -0.285948, 0.554364, -0.592568, -0.166139, -0.201448, 0.597487, -0.606329, -0.086936, -0.229228, 0.171809, 0.171809, 0.171809, 0.372441, 0.123967, 0.113957, 0.134671, 0.162749, 0.129942, 0.129942, 0.129942, 0.140263, 0.140263, 0.140263]"
O=C1OC(c2cccs2)C(C(=O)[O-])c2ccccc21,"[-0.64422, 0.61143, -0.325535, 0.189732, -0.056423, -0.154817, -0.114695, -0.191892, 0.064946, -0.234776, 0.717068, -0.790729, -0.815195, 0.108415, -0.143509, -0.049349, -0.101882, -0.065578, -0.142496, 0.095411, 0.137327, 0.129046, 0.165919, 0.11941, 0.12846, 0.121807, 0.121814, 0.120311]"
Cc1noc(N)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,"[-0.399063, 0.305149, -0.421534, -0.12812, 0.481255, -0.637931, -0.417561, 0.597945, -0.634864, -0.411143, 0.226657, -0.169725, -0.200107, 0.265601, -0.399177, 0.973131, -0.260662, -0.260662, -0.260662, -0.200107, -0.169725, 0.149502, 0.149502, 0.149502, 0.398913, 0.398913, 0.312721, 0.135479, 0.145647, 0.145647, 0.135479]"
Cc1nc(C2COc3c2c[nH]c3Br)c[nH]1,"[-0.424152, 0.41093, -0.658657, 0.136369, -0.030959, 0.057632, -0.282548, 0.086791, -0.127871, -0.066454, -0.267285, 0.015407, -0.108195, -0.121838, -0.280803, 0.139524, 0.139524, 0.139524, 0.087257, 0.07847, 0.07847, 0.126637, 0.366951, 0.132736, 0.372542]"
O=C1c2ccccc2-c2ccc(C(=O)C(O)O)cc21,"[-0.524562, 0.448605, -0.091528, -0.068067, -0.093971, -0.057352, -0.116295, 0.031465, 0.076728, -0.127571, -0.057325, -0.050667, 0.36079, -0.488714, 0.375041, -0.648033, -0.648033, -0.056401, -0.097164, 0.120928, 0.119668, 0.116577, 0.126232, 0.138911, 0.127471, 0.064029, 0.450068, 0.450068, 0.119103]"
CCOC(=O)c1sc2c(nc3ccc(Br)cn23)c1O,"[-0.364501, 0.124841, -0.289279, 0.625545, -0.642121, -0.312636, 0.057012, 0.007285, 0.041338, -0.519805, 0.305972, -0.171733, -0.104966, 0.056138, -0.1032, -0.051158, 0.041452, 0.310186, -0.469995, 0.118211, 0.118211, 0.118211, 0.070314, 0.070314, 0.164648, 0.148186, 0.17892, 0.472611]"
O=C1N2c3c(ccc(OC)c3)C3C4C25[NH+](CC=CC5(C1)CC4)CC3,"[-0.572032, 0.585718, -0.233225, 0.172752, -0.050572, -0.096482, -0.249051, 0.277134, -0.244886, -0.130954, -0.310323, -0.020771, -0.089477, 0.211215, -0.070397, -0.029146, -0.134245, -0.154469, 0.103971, -0.342191, -0.172362, -0.14278, -0.02796, -0.1882, 0.118597, 0.128121, 0.102877, 0.113918, 0.103679, 0.140253, 0.088722, 0.110613, 0.34353, 0.133966, 0.128643, 0.128469, 0.131615, 0.157377, 0.154801, 0.098173, 0.095616, 0.100405, 0.08341, 0.1278, 0.106655, 0.113036, 0.098457]"
COc1ccc(S(=O)(=O)n2nnnc2N(C)C)cc1,"[-0.142366, -0.203856, 0.316201, -0.215291, -0.02882, -0.177841, 1.141248, -0.545007, -0.545007, -0.151558, -0.127491, -0.106301, -0.387804, 0.396588, -0.16234, -0.220365, -0.220365, -0.02882, -0.215291, 0.116699, 0.116699, 0.116699, 0.157726, 0.143663, 0.111936, 0.111936, 0.111936, 0.111936, 0.111936, 0.111936, 0.143663, 0.157726]"
Clc1cc(CON2C(=O)C3(CC2=O)CCCC3)ccc1,"[-0.151215, 0.162794, -0.21287, 0.093364, -0.016647, -0.159875, -0.092636, 0.47043, -0.52928, 0.066211, -0.341604, 0.557448, -0.578482, -0.164113, -0.121077, -0.121077, -0.164113, -0.149061, -0.065129, -0.170914, 0.144449, 0.100851, 0.100851, 0.1592, 0.1592, 0.090751, 0.090751, 0.072175, 0.072175, 0.072175, 0.072175, 0.090751, 0.090751, 0.112799, 0.120575, 0.138217]"
CC(C)C(C)([NH3+])CNc1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.374799, 0.028564, -0.374799, 0.279261, -0.438807, -0.508353, -0.089287, -0.310278, 0.382085, -0.339779, 0.367568, -0.563665, 0.53531, -0.627995, -0.175435, -0.204811, 0.606955, -0.615726, -0.142442, -0.232221, 0.119212, 0.119212, 0.119212, 0.08746, 0.119212, 0.119212, 0.119212, 0.142422, 0.142422, 0.142422, 0.406576, 0.406576, 0.406576, 0.122734, 0.122734, 0.281912, 0.12886, 0.12886, 0.12886, 0.144989, 0.144989, 0.144989]"
O=c1[nH]nc(OC2=CC(C)(C)Oc3c2cc(C#N)cc3)cc1,"[-0.708551, 0.539391, -0.161708, -0.275424, 0.3406, -0.255578, 0.235989, -0.354154, 0.42817, -0.428647, -0.428647, -0.277268, 0.290486, -0.102107, -0.105384, -0.009354, 0.336718, -0.560045, -0.0762, -0.221922, -0.126954, -0.184559, 0.375112, 0.162961, 0.130976, 0.130976, 0.130976, 0.130976, 0.130976, 0.130976, 0.139524, 0.138915, 0.153033, 0.180922, 0.168819]"
N#Cc1c(-c2ccc(Br)o2)noc1N,"[-0.584352, 0.38063, -0.279942, 0.151634, 0.153915, -0.167028, -0.226663, 0.209208, -0.050641, -0.166651, -0.33951, -0.112046, 0.470559, -0.620351, 0.172314, 0.183199, 0.412861, 0.412861]"
COc1cc[nH+]c2sc(C(=O)c3ccccc3)c(N)c12,"[-0.151081, -0.140728, 0.338733, -0.28689, 0.156209, -0.191368, 0.182503, 0.054872, -0.274705, 0.431469, -0.581018, -0.029912, -0.12722, -0.085841, -0.096689, -0.085841, -0.12722, 0.332862, -0.551641, -0.193194, 0.130043, 0.130043, 0.130043, 0.184063, 0.174675, 0.395035, 0.117648, 0.111061, 0.111108, 0.111061, 0.117648, 0.357137, 0.357137]"
O=C(C=C1OCCN1C(=O)Nc1ccccc1)Nc1ccccc1,"[-0.678076, 0.616284, -0.547655, 0.43527, -0.259523, 0.057281, -0.050708, -0.233441, 0.658256, -0.61433, -0.445067, 0.251907, -0.207508, -0.079682, -0.135091, -0.079682, -0.207508, -0.431998, 0.248796, -0.211541, -0.08574, -0.135091, -0.08574, -0.211541, 0.16079, 0.097346, 0.097346, 0.112546, 0.112546, 0.355072, 0.127005, 0.106589, 0.1046, 0.106589, 0.127005, 0.363369, 0.121774, 0.106589, 0.1046, 0.106589, 0.121774]"
O=C(OC)CN1C(=O)[C@H](Cc2cc(O)c(O)cc2)[NH2+]C1(CC)CC,"[-0.5761, 0.617224, -0.249342, -0.130307, -0.18459, -0.210635, 0.485178, -0.574266, 0.058721, -0.218903, 0.092028, -0.275787, 0.21247, -0.536537, 0.192288, -0.539245, -0.225231, -0.17571, -0.302711, 0.327779, -0.20112, -0.329293, -0.196519, -0.319285, 0.124186, 0.114363, 0.113343, 0.166279, 0.154863, 0.149172, 0.13104, 0.109917, 0.130369, 0.44358, 0.46775, 0.138359, 0.115339, 0.386877, 0.346742, 0.124889, 0.112774, 0.12393, 0.120974, 0.114771, 0.124734, 0.110032, 0.097942, 0.123197, 0.114475]"
CCC1(C)Oc2ccc(NC(=O)Cc3ccn(C)n3)cc2O1,"[-0.310021, -0.210627, 0.504794, -0.466621, -0.331865, 0.149594, -0.187148, -0.212646, 0.230237, -0.418101, 0.607651, -0.666347, -0.330177, 0.215187, -0.302554, -0.082696, 0.24198, -0.259058, -0.502727, -0.298629, 0.175918, -0.307819, 0.106049, 0.106049, 0.106049, 0.105125, 0.105125, 0.145815, 0.145815, 0.145815, 0.144049, 0.123588, 0.367161, 0.143814, 0.143814, 0.16126, 0.156837, 0.12978, 0.12978, 0.12978, 0.16597]"
Cc1nc(Cc2noc(CC3(O)CCCCC3)n2)no1,"[-0.462348, 0.514648, -0.558447, 0.388487, -0.287137, 0.39494, -0.333043, -0.075296, 0.465634, -0.332359, 0.378594, -0.673264, -0.239454, -0.116216, -0.125608, -0.116085, -0.229325, -0.556978, -0.341644, -0.095668, 0.173934, 0.173934, 0.173934, 0.175511, 0.175511, 0.148918, 0.148918, 0.43684, 0.091991, 0.091991, 0.071752, 0.071752, 0.069048, 0.069048, 0.071752, 0.071752, 0.091991, 0.091991]"
CC(C)c1noc2c1c(=O)[nH]c(=O)n2CC(=O)[O-],"[-0.355637, 0.082033, -0.355637, 0.238172, -0.316473, -0.078988, 0.362112, -0.347053, 0.625919, -0.622089, -0.481653, 0.679338, -0.632126, -0.178704, -0.177087, 0.713387, -0.82166, -0.780459, 0.113032, 0.113032, 0.113032, 0.070636, 0.113032, 0.113032, 0.113032, 0.407723, 0.145028, 0.145028]"
COC(=O)c1oc2c(c1C)c(=O)oc1ccccc21,"[-0.128913, -0.22575, 0.565331, -0.606205, -0.034727, -0.133682, 0.266202, -0.263088, 0.163239, -0.365108, 0.632871, -0.606276, -0.27289, 0.268903, -0.205727, -0.046155, -0.113382, -0.078434, -0.109413, 0.115452, 0.115452, 0.115452, 0.13867, 0.13867, 0.13867, 0.154352, 0.123373, 0.123259, 0.129857]"
Cc1nonc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1,"[-0.385265, 0.204868, -0.280072, 0.070761, -0.304857, 0.219316, -0.317195, -0.049603, 0.042574, -0.098372, -0.223354, 0.296596, -0.172048, -0.224781, -0.114563, 1.148483, -0.607331, -0.586655, -0.129661, -0.067748, -0.085073, -0.048389, -0.087357, -0.066719, 0.159187, 0.152236, 0.150099, 0.108209, 0.102051, 0.11538, 0.146927, 0.145854, 0.12574, 0.134932, 0.129778, 0.125512, 0.130187, 0.140352]"
O=C1C(C)=C(C)C(=O)C1(CN1c2c(cccc2)[C@@]2(O)[C@@H]1OCC2)C,"[-0.463322, 0.393555, 0.033021, -0.357706, 0.030748, -0.356018, 0.405365, -0.495269, -0.057131, -0.032338, -0.20374, 0.166922, -0.115188, -0.101695, -0.162697, -0.081534, -0.210121, 0.295166, -0.647091, 0.1863, -0.348563, 0.089123, -0.241222, -0.353232, 0.14492, 0.131784, 0.132574, 0.130279, 0.137988, 0.142405, 0.081991, 0.097776, 0.111493, 0.102758, 0.106002, 0.106855, 0.445746, 0.055384, 0.050268, 0.067636, 0.108015, 0.110032, 0.119893, 0.11925, 0.123618]"
CC(C)c1noc(C(C)n2ccnc2C(C)(C)C[NH+]2CCOCC2)n1,"[-0.356455, 0.057161, -0.356455, 0.347524, -0.320843, -0.079991, 0.382611, 0.054044, -0.37048, -0.039571, -0.115574, -0.043501, -0.508472, 0.244878, 0.16199, -0.404653, -0.404653, -0.102054, 0.063842, -0.098496, 0.044479, -0.330232, 0.044479, -0.098496, -0.514976, 0.115091, 0.115091, 0.115091, 0.086345, 0.115091, 0.115091, 0.115091, 0.123767, 0.135711, 0.135711, 0.135711, 0.140205, 0.129013, 0.129023, 0.129023, 0.129023, 0.129023, 0.129023, 0.129023, 0.107956, 0.107956, 0.336667, 0.126378, 0.126378, 0.083663, 0.083663, 0.083663, 0.083663, 0.126378, 0.126378]"
COc1cc2cc(C3N=c4ccccc4=N3)c(N)nc2cc1OC,"[-0.135057, -0.186346, 0.141876, -0.269947, 0.012901, -0.101165, -0.091019, 0.230438, -0.445505, 0.225994, -0.162266, -0.0491, -0.0491, -0.162266, 0.225994, -0.445505, 0.424894, -0.692718, -0.58503, 0.2307, -0.315042, 0.187695, -0.222421, -0.123628, 0.102288, 0.102288, 0.102288, 0.139777, 0.117663, 0.122274, 0.135945, 0.129196, 0.129196, 0.135945, 0.346342, 0.346342, 0.139212, 0.102288, 0.102288, 0.102288]"
P([O-])([O-])(=O)N[C@H](C(=O)N[C@H](C([O-])=O)C)[C@H](CC)C,"[1.496107, -1.040223, -1.045666, -1.069489, -0.70038, 0.033307, 0.526922, -0.602557, -0.42158, 0.082668, 0.649077, -0.75885, -0.793991, -0.366926, 0.043233, -0.115055, -0.321876, -0.355396, 0.252969, 0.064073, 0.283231, 0.067163, 0.109165, 0.110024, 0.110004, 0.047445, 0.065275, 0.063894, 0.095923, 0.092231, 0.096398, 0.104036, 0.097543, 0.101301]"
CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,"[-0.558883, 1.222542, -0.668795, -0.668795, -0.384853, 0.147838, -0.441758, 0.253077, -0.135017, 0.068459, -0.107906, -0.230299, 0.293389, -0.173744, -0.230299, -0.107906, 0.009546, -0.361057, 0.033593, 0.43939, -0.595463, 0.211224, 0.211224, 0.211224, 0.117321, 0.113772, 0.147706, 0.147706, 0.113772, 0.151108, 0.385941, 0.385941]"
Fc1ccc(F)c(C2(n3ccnc3-c3cc4n(n3)CC[NH2+]C4)CC2)c1,"[-0.167342, 0.283992, -0.194774, -0.192668, 0.236923, -0.148844, -0.070516, 0.207641, -0.042151, -0.104974, -0.024575, -0.553058, 0.240977, 0.108503, -0.303224, 0.114766, 0.145912, -0.42699, -0.085628, -0.037085, -0.188587, -0.064042, -0.262364, -0.262364, -0.242269, 0.154093, 0.157798, 0.138618, 0.129519, 0.179142, 0.126536, 0.126536, 0.133645, 0.133645, 0.380946, 0.380946, 0.147776, 0.147776, 0.13265, 0.13265, 0.13265, 0.13265, 0.165159]"
O=C([O-])C1CN(c2ccccc2Br)C1=O,"[-0.804121, 0.73765, -0.835432, -0.267092, -0.045287, -0.167312, 0.151194, -0.171624, -0.079922, -0.096737, -0.133553, 0.020247, -0.105394, 0.53386, -0.585243, 0.140683, 0.108484, 0.108484, 0.131018, 0.114134, 0.116494, 0.129469]"
CCC(C#N)(CC)NS(=O)(=O)C(C)C(=O)OC,"[-0.325517, -0.153027, 0.253334, 0.307698, -0.499794, -0.153027, -0.325517, -0.598845, 1.231923, -0.624488, -0.624488, -0.259773, -0.326342, 0.630989, -0.579501, -0.23813, -0.129024, 0.111098, 0.111098, 0.111098, 0.103371, 0.103371, 0.103371, 0.103371, 0.111098, 0.111098, 0.111098, 0.381618, 0.19444, 0.134998, 0.134998, 0.134998, 0.117467, 0.117467, 0.117467]"
O=S(=O)(c1ccccc1)N1CCCC12CC[NH2+]CC2,"[-0.614628, 1.15213, -0.648822, -0.124661, -0.074174, -0.085862, -0.057429, -0.087747, -0.077193, -0.366314, -0.000686, -0.120709, -0.198194, 0.261135, -0.254511, 0.006286, -0.187806, 0.006563, -0.259841, 0.126867, 0.125623, 0.121021, 0.125623, 0.126867, 0.068966, 0.068966, 0.089067, 0.089067, 0.09662, 0.09662, 0.109367, 0.109367, 0.105653, 0.105653, 0.368538, 0.368538, 0.105653, 0.105653, 0.109367, 0.109367]"
CC(C)(C)OC(=O)N1CCC2(Cc3ccccc3N2)C1,"[-0.432288, 0.455638, -0.432288, -0.432288, -0.359911, 0.689494, -0.686878, -0.218181, -0.000807, -0.226018, 0.282418, -0.226602, 0.010491, -0.147478, -0.163338, -0.104049, -0.225835, 0.191529, -0.494868, -0.091064, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.070733, 0.070733, 0.103443, 0.103443, 0.103017, 0.103017, 0.115751, 0.101672, 0.10617, 0.122072, 0.325627, 0.078341, 0.078341]"
Clc1c(C(=O)c2cn(C)c(C=O)c2)ccc(Cl)c1,"[-0.100391, 0.143841, -0.101136, 0.45297, -0.560099, -0.141208, -0.012625, 0.085366, -0.245227, -0.003356, 0.321923, -0.541007, -0.14675, -0.068535, -0.16, 0.180215, -0.125723, -0.220778, 0.153679, 0.138415, 0.138415, 0.138415, 0.073155, 0.150717, 0.13755, 0.144468, 0.167706]"
C=CCN(C[C@@H](C)C(=O)[O-])c1ccc(N2CCOCC2)nc1,"[-0.340149, -0.052381, -0.036183, -0.193081, -0.050717, -0.093255, -0.335516, 0.71991, -0.825604, -0.856039, 0.124019, -0.12007, -0.212587, 0.310056, -0.233485, -0.07136, 0.044325, -0.352555, 0.044325, -0.07136, -0.451691, -0.012035, 0.137808, 0.137808, 0.095615, 0.091061, 0.091061, 0.077068, 0.077068, 0.069316, 0.109654, 0.109654, 0.109654, 0.125058, 0.138067, 0.080786, 0.080786, 0.072317, 0.072317, 0.072317, 0.072317, 0.080786, 0.080786, 0.084131]"
O=S1(=O)N=C([O-])CN1c1cc2cc(C3CCCC3)ccc2cc1O,"[-0.658825, 1.308977, -0.656068, -0.780072, 0.619564, -0.711521, -0.155606, -0.277343, 0.118265, -0.265839, 0.070041, -0.208269, 0.063462, 0.002776, -0.155171, -0.117073, -0.115799, -0.150033, -0.171656, -0.153856, 0.068788, -0.312247, 0.250201, -0.495645, 0.126738, 0.126738, 0.117915, 0.110057, 0.059889, 0.069808, 0.069808, 0.061614, 0.061614, 0.061614, 0.061614, 0.069808, 0.069808, 0.104962, 0.109738, 0.147946, 0.453279]"
O=C1C(O)=C2C(=CC(=O)C=C2)C(c2c(O)ccc3c2cccc3)=C1,"[-0.487027, 0.405456, 0.224467, -0.427483, -0.085869, 0.054056, -0.201581, 0.490956, -0.627883, -0.243487, -0.02091, 0.135047, -0.15619, 0.305123, -0.535239, -0.229542, -0.109411, 0.042781, 0.050688, -0.155825, -0.088068, -0.116159, -0.139583, -0.268731, 0.457326, 0.13731, 0.141537, 0.124389, 0.462547, 0.149378, 0.116855, 0.105386, 0.108155, 0.107863, 0.113495, 0.160173]"
COCC(NC(=O)c1cc(C)c(F)cc1F)C(=O)OC,"[-0.132463, -0.284815, 0.019483, 0.002097, -0.412203, 0.598423, -0.65386, -0.195262, -0.126544, 0.02969, -0.356315, 0.270854, -0.14527, -0.359702, 0.301429, -0.148033, 0.589987, -0.582055, -0.251803, -0.130243, 0.096706, 0.096706, 0.096706, 0.079509, 0.079509, 0.102464, 0.356169, 0.137975, 0.124483, 0.124483, 0.124483, 0.19543, 0.117326, 0.117326, 0.117326]"
O=C(Nc1ccc(OC)cc1)[C@H]1C(=O)[C@H]2O[C@@]23[C@](C)(C1)CCCC3,"[-0.624893, 0.578266, -0.406348, 0.215882, -0.171557, -0.217031, 0.245667, -0.255514, -0.128194, -0.217031, -0.171557, -0.248349, 0.494329, -0.539232, -0.058547, -0.321235, 0.216129, 0.110019, -0.380312, -0.193655, -0.169552, -0.126413, -0.114504, -0.208071, 0.355726, 0.129036, 0.131187, 0.104994, 0.104994, 0.104994, 0.131187, 0.129036, 0.164002, 0.121565, 0.118493, 0.118493, 0.118493, 0.094378, 0.094378, 0.083989, 0.083989, 0.073201, 0.073201, 0.076624, 0.076624, 0.101563, 0.101563]"
N#CC(c1ccccc1)c1ccc(N(CCO)CCO)cc1,"[-0.538262, 0.358364, -0.092205, 0.075939, -0.148353, -0.087246, -0.10556, -0.087246, -0.148353, 0.051462, -0.13337, -0.189733, 0.176882, -0.194857, -0.073525, 0.109951, -0.639825, -0.073525, 0.109951, -0.639825, -0.189733, -0.13337, 0.156559, 0.113495, 0.109324, 0.108727, 0.109324, 0.113495, 0.115557, 0.121012, 0.078677, 0.078677, 0.053442, 0.053442, 0.439953, 0.078677, 0.078677, 0.053442, 0.053442, 0.439953, 0.121012, 0.115557]"
O(c1c(N)nc(N)nc1)c1c(C(C)C)cc(OC)c(C2=NCCN2)c1,"[-0.237276, -0.000982, 0.427109, -0.633667, -0.657095, 0.623641, -0.722376, -0.616479, 0.072166, 0.174627, 0.01971, 0.100867, -0.359184, -0.359184, -0.269329, 0.223676, -0.209661, -0.128988, -0.114761, 0.403545, -0.60027, 0.017281, 0.01116, -0.466627, -0.217255, 0.379959, 0.379959, 0.382856, 0.382856, 0.11877, 0.056523, 0.107032, 0.107032, 0.107032, 0.107032, 0.107032, 0.107032, 0.130581, 0.10805, 0.10805, 0.10805, 0.076417, 0.076417, 0.069052, 0.069052, 0.310202, 0.120366]"
Cn1nc2n(c1=O)CC[NH+](Cc1ccccc1C(C)(C)C#N)C2,"[-0.232295, 0.012333, -0.420525, 0.296098, -0.175263, 0.552392, -0.651015, -0.031469, -0.069465, 0.011767, -0.106495, 0.029453, -0.149286, -0.086346, -0.085995, -0.135728, 0.002324, 0.17101, -0.390047, -0.390047, 0.301749, -0.495418, -0.127653, 0.128602, 0.128602, 0.128602, 0.125082, 0.125082, 0.15415, 0.15415, 0.323631, 0.137013, 0.137013, 0.144899, 0.116828, 0.115623, 0.122079, 0.136956, 0.136956, 0.136956, 0.136956, 0.136956, 0.136956, 0.153415, 0.153415]"
CCSc1nnc(NC(=O)c2cnc(SC)nc2CC)s1,"[-0.317114, -0.074494, -0.042333, 0.097831, -0.286094, -0.363352, 0.332563, -0.395446, 0.572199, -0.55176, -0.221734, 0.162299, -0.455119, 0.355579, -0.035833, -0.346934, -0.39542, 0.329141, -0.15707, -0.312738, 0.047525, 0.118518, 0.118518, 0.118518, 0.10296, 0.10296, 0.385929, 0.131211, 0.150372, 0.150372, 0.150372, 0.108104, 0.108104, 0.104122, 0.104122, 0.104122]"
c1nnc(N2CC3C[NH+](CC4CCOCC4)CC23)s1,"[-0.006799, -0.259047, -0.374849, 0.266632, -0.197155, -0.039636, -0.054217, -0.072814, -0.007571, -0.082129, 0.027226, -0.20473, 0.07631, -0.365946, 0.07631, -0.20473, -0.090362, 0.073825, 0.051139, 0.189871, 0.109942, 0.109942, 0.104935, 0.131206, 0.131206, 0.336756, 0.11438, 0.11438, 0.075446, 0.089964, 0.089964, 0.059637, 0.059637, 0.059637, 0.059637, 0.089964, 0.089964, 0.133749, 0.133749, 0.104578]"
O=C([O-])Cc1c(Br)nnn1-c1ccc(O)cc1,"[-0.835134, 0.750246, -0.824101, -0.33317, 0.116164, 0.063229, -0.028598, -0.324398, -0.167362, 0.101429, 0.104301, -0.133948, -0.232999, 0.338117, -0.554257, -0.209816, -0.137931, 0.144096, 0.144096, 0.129338, 0.148146, 0.46507, 0.148146, 0.129338]"
S=P1(N(c2ccccc2)C(=O)OCC)OC(C)CO1,"[-0.493578, 1.04564, -0.489337, 0.22292, -0.163766, -0.081643, -0.094062, -0.077837, -0.141352, 0.701533, -0.541472, -0.303027, 0.127451, -0.358407, -0.411862, 0.243595, -0.388231, 0.024231, -0.372807, 0.108553, 0.093746, 0.094971, 0.097784, 0.122968, 0.066867, 0.063731, 0.111804, 0.115398, 0.10779, 0.039852, 0.109762, 0.133369, 0.127534, 0.088232, 0.06965]"
CC(C)c1c(C#N)csc1C[NH+]1CC[NH2+]CC1,"[-0.361763, 0.089669, -0.361763, 0.006455, -0.021439, 0.341837, -0.520334, -0.181337, 0.153307, -0.082041, -0.087907, -0.005742, -0.078988, -0.044936, -0.201936, -0.044936, -0.078988, 0.112826, 0.112826, 0.112826, 0.068675, 0.112826, 0.112826, 0.112826, 0.20465, 0.153917, 0.153917, 0.336363, 0.140542, 0.140542, 0.139095, 0.139095, 0.383908, 0.383908, 0.139095, 0.139095, 0.140542, 0.140542]"
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]"
COc1cc(C)c2nc(NCC[NH+]3CCOCC3)sc2c1C,"[-0.129995, -0.225639, 0.193328, -0.310507, 0.10775, -0.349658, 0.114894, -0.548797, 0.337349, -0.376194, -0.007312, -0.063373, -0.002277, -0.09016, 0.033242, -0.3381, 0.03442, -0.097068, -0.051057, -0.070684, 0.008521, -0.346049, 0.104334, 0.104334, 0.104334, 0.131037, 0.114941, 0.114941, 0.114941, 0.348146, 0.091184, 0.091184, 0.129292, 0.129292, 0.334615, 0.136717, 0.136717, 0.090323, 0.090323, 0.090323, 0.090323, 0.136717, 0.136717, 0.118877, 0.118877, 0.118877]"
Cc1oc(C(=O)[O-])cc1CS(=O)c1ccccc1F,"[-0.41241, 0.259943, -0.201137, 0.036751, 0.660106, -0.818141, -0.819295, -0.229593, -0.04245, -0.263325, 0.604762, -0.698345, -0.182114, -0.069757, -0.112986, -0.045431, -0.220273, 0.276345, -0.151822, 0.143076, 0.143076, 0.143076, 0.164569, 0.159858, 0.159858, 0.121227, 0.121179, 0.117782, 0.155473]"
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]"
CC1CC1CNC(=O)c1cc2sc(N(C)C)nc2s1,"[-0.337341, 0.021783, -0.292204, -0.07716, 0.024223, -0.389024, 0.54588, -0.707524, -0.165314, -0.132227, -0.072216, -0.010413, 0.271144, 0.024847, -0.229527, -0.229527, -0.516967, 0.15033, 0.044482, 0.102299, 0.102299, 0.102299, 0.074218, 0.115617, 0.115617, 0.088287, 0.074733, 0.074733, 0.325402, 0.171619, 0.121605, 0.121605, 0.121605, 0.121605, 0.121605, 0.121605]"
Nc1c(-n2nnc3ccccc23)ccc2scnc12,"[-0.618576, 0.200164, -0.013407, 0.094191, -0.13145, -0.341779, 0.121431, -0.13587, -0.103785, -0.076768, -0.16172, 0.074896, -0.137021, -0.175708, 0.001284, 0.026, 0.035567, -0.368893, 0.065572, 0.355241, 0.355241, 0.133984, 0.117218, 0.119726, 0.130774, 0.133122, 0.130872, 0.169693]"
CN(C)c1cccc(F)c1-c1nc2cc(C[NH3+])ccc2n1C,"[-0.2214, -0.051264, -0.2214, 0.190442, -0.247052, -0.028734, -0.293786, 0.292788, -0.156088, -0.252159, 0.308325, -0.592139, 0.161928, -0.210384, 0.044104, 0.005716, -0.441829, -0.154185, -0.170681, 0.079126, -0.025445, -0.219418, 0.107646, 0.107646, 0.107646, 0.107646, 0.107646, 0.107646, 0.119911, 0.116544, 0.145658, 0.135684, 0.107772, 0.107772, 0.395872, 0.395872, 0.395872, 0.122518, 0.132238, 0.127316, 0.127316, 0.127316]"
N#Cc1cccnc1S(=O)(=O)NCC1CCC[NH2+]1,"[-0.450097, 0.301966, 0.012042, -0.040205, -0.112423, 0.131057, -0.285404, 0.037277, 1.168805, -0.625076, -0.625076, -0.512628, -0.038943, 0.143577, -0.183518, -0.148833, 0.00638, -0.227222, 0.17704, 0.156853, 0.120333, 0.380612, 0.104835, 0.104835, 0.078764, 0.100764, 0.100764, 0.092077, 0.092077, 0.099172, 0.099172, 0.370511, 0.370511]"
Cn1ccnc1C(O)(c1ccccc1)c1nccn1C,"[-0.226281, 0.067341, -0.140638, -0.045501, -0.530691, 0.184518, 0.193375, -0.566547, 0.01725, -0.119553, -0.090833, -0.097491, -0.087437, -0.131798, 0.174536, -0.49081, -0.058746, -0.132638, 0.069517, -0.224578, 0.120538, 0.120538, 0.120538, 0.152459, 0.124758, 0.414736, 0.110522, 0.107789, 0.107982, 0.107789, 0.110522, 0.124758, 0.152459, 0.120538, 0.120538, 0.120538]"
N#CCc1noc(-c2ccccc2C(F)(F)F)n1,"[-0.534133, 0.401722, -0.279222, 0.386883, -0.308057, -0.064384, 0.377104, -0.006685, -0.086294, -0.06822, -0.060184, -0.083223, -0.144213, 0.764094, -0.258233, -0.252268, -0.243925, -0.509375, 0.21269, 0.220561, 0.135535, 0.129371, 0.129343, 0.141112]"
O=c1oc(-c2ccc(Cl)cc2)nc2nccnc12,"[-0.545211, 0.603937, -0.264397, 0.466805, -0.047723, -0.061729, -0.159473, 0.180774, -0.124793, -0.159473, -0.061729, -0.517442, 0.36867, -0.376843, 0.125574, 0.063621, -0.280324, -0.037888, 0.128537, 0.149953, 0.149953, 0.128537, 0.134946, 0.13572]"
Cn1c2ccccc2c2ncnc(NCC[NH+]3CCCCC3)c12,"[-0.228422, -0.005135, 0.132247, -0.199735, -0.077361, -0.13695, -0.096943, -0.081697, 0.160124, -0.514431, 0.256026, -0.525515, 0.36919, -0.368527, 0.003211, -0.070617, -0.011606, -0.043511, -0.153927, -0.129816, -0.153348, -0.039145, -0.06225, 0.130605, 0.130605, 0.130605, 0.129033, 0.110585, 0.109154, 0.109135, 0.082481, 0.301308, 0.083075, 0.083075, 0.125795, 0.125795, 0.333119, 0.113724, 0.113724, 0.095104, 0.095104, 0.079227, 0.079227, 0.095104, 0.095104, 0.113724, 0.113724]"
CC(=O)OCCc1ccc(C2(C)OCCO2)cn1,"[-0.51427, 0.728406, -0.653071, -0.298221, 0.080356, -0.233555, 0.278058, -0.18717, -0.047427, -0.083332, 0.474347, -0.464642, -0.376717, 0.042222, 0.042222, -0.376717, 0.082775, -0.45407, 0.168208, 0.168208, 0.168208, 0.078605, 0.078605, 0.107491, 0.107491, 0.138826, 0.119517, 0.14192, 0.14192, 0.14192, 0.07637, 0.07637, 0.07637, 0.07637, 0.094406]"
Cc1c(N)cccc1-c1nn2c(C3CCCO3)nnc2s1,"[-0.365633, 0.025591, 0.240186, -0.704707, -0.204022, -0.083489, -0.169758, -0.031043, 0.174332, -0.249733, 0.070161, 0.200875, 0.153152, -0.176184, -0.154545, 0.07806, -0.361403, -0.323263, -0.377519, 0.191093, 0.075397, 0.123735, 0.123735, 0.123735, 0.347793, 0.347793, 0.126182, 0.114897, 0.116171, 0.079318, 0.097001, 0.097001, 0.087483, 0.087483, 0.060062, 0.060062]"
Cc1cc(C2C[NH2+]CC3CCC[NH+]23)c(C)n1C1CC1,"[-0.383874, 0.173351, -0.353635, -0.144627, 0.07507, -0.069916, -0.182369, -0.087965, 0.115876, -0.169507, -0.136502, -0.032027, -0.074015, 0.139124, -0.38863, -0.068605, 0.087726, -0.247903, -0.247377, 0.124658, 0.124658, 0.124658, 0.151893, 0.117377, 0.139459, 0.139459, 0.377512, 0.377512, 0.143009, 0.143009, 0.113566, 0.097923, 0.097923, 0.096052, 0.096052, 0.114397, 0.114397, 0.330652, 0.12889, 0.12889, 0.12889, 0.078999, 0.126491, 0.126491, 0.126491, 0.126491]"
C=CCn1c(=O)n(CC#CC)c(=O)n(CC=C)c1=O,"[-0.33224, -0.067022, -0.002642, -0.261773, 0.633525, -0.588418, -0.262144, 0.059348, -0.22022, -0.017267, -0.28787, 0.633525, -0.588418, -0.261773, -0.002642, -0.067022, -0.33224, 0.632073, -0.587637, 0.144506, 0.144506, 0.111182, 0.110791, 0.110791, 0.128467, 0.128467, 0.140124, 0.140124, 0.140124, 0.110791, 0.110791, 0.111182, 0.144506, 0.144506]"
CC(C)C1[NH2+]CC(O)C1c1ccc(Br)cc1,"[-0.364429, 0.068818, -0.368588, 0.096018, -0.229084, -0.065595, 0.21654, -0.641088, -0.13894, 0.083534, -0.133723, -0.138493, 0.109448, -0.151516, -0.144174, -0.121677, 0.105908, 0.100673, 0.111786, 0.065313, 0.110276, 0.105255, 0.116795, 0.094558, 0.370646, 0.3736, 0.119101, 0.119264, 0.058541, 0.441151, 0.101553, 0.13487, 0.131439, 0.135081, 0.127141]"
O=c1cc2[nH]n(-c3ccccc3)nc-2c2nonc12,"[-0.64649, 0.436365, -0.389316, 0.223159, -0.239358, 0.209919, 0.115796, -0.169794, -0.071922, -0.098955, -0.071922, -0.169794, -0.199347, 0.058189, 0.118436, -0.221278, 0.089632, -0.1983, 0.040383, 0.177736, 0.384572, 0.136384, 0.11874, 0.11204, 0.11874, 0.136384]"
CC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2F)CC1,"[-0.430778, 0.451366, -0.430778, -0.430778, -0.35361, 0.691651, -0.680454, -0.233862, -0.012888, -0.207661, 0.157354, -0.414035, 0.009316, 0.205523, -0.708037, -0.24886, -0.105488, -0.279174, 0.191684, -0.146715, -0.207661, -0.012888, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.077542, 0.077542, 0.09452, 0.09452, 0.044318, 0.281355, 0.343317, 0.343317, 0.124464, 0.107597, 0.138085, 0.09452, 0.09452, 0.077542, 0.077542]"
COc1c2c(cc3c1C(C#CC(C)O)[NH+](C)CC3)OCO2,"[-0.126689, -0.183799, 0.136416, 0.01586, 0.190444, -0.294095, 0.083459, -0.147123, 0.133299, -0.151756, -0.133187, 0.359451, -0.412243, -0.656927, 0.013324, -0.239403, -0.031555, -0.186773, -0.268045, 0.229916, -0.248845, 0.10728, 0.10728, 0.10728, 0.155234, 0.131352, 0.073087, 0.127091, 0.127091, 0.127091, 0.441244, 0.347321, 0.147496, 0.147496, 0.147496, 0.114238, 0.114238, 0.112945, 0.112945, 0.085034, 0.085034]"
C[NH+]1CC[NH+](C#CC(=O)c2ccc(Cl)cc2)CC1,"[-0.24497, 0.039164, -0.081143, -0.077465, 0.033686, 0.104745, -0.198672, 0.506004, -0.511328, -0.058859, -0.056263, -0.158511, 0.186893, -0.11798, -0.158511, -0.056263, -0.077465, -0.081143, 0.148127, 0.148127, 0.148127, 0.340937, 0.156591, 0.156591, 0.166791, 0.166791, 0.377732, 0.124398, 0.151353, 0.151353, 0.124398, 0.166791, 0.166791, 0.156591, 0.156591]"
N#Cc1cn(OCc2ccc(Cl)cc2)c(=O)[nH]c1=O,"[-0.50163, 0.344836, -0.198352, 0.08015, 0.030065, -0.154349, -0.013546, 0.070103, -0.125651, -0.156337, 0.150852, -0.15307, -0.156337, -0.125651, 0.633686, -0.593916, -0.46714, 0.58816, -0.614217, 0.211552, 0.100183, 0.100183, 0.124388, 0.135312, 0.135312, 0.124388, 0.431026]"
CC(C)(CC1[NH2+]CCc2ccc(O)c(C(=O)[O-])c21)C(=O)[O-],"[-0.367034, 0.106652, -0.378343, -0.235655, 0.120767, -0.220774, -0.005503, -0.188675, 0.021998, -0.10519, -0.232653, 0.336456, -0.576684, -0.254993, 0.680319, -0.755481, -0.748043, 0.025849, 0.687019, -0.815973, -0.829144, 0.103305, 0.108166, 0.109036, 0.113354, 0.115816, 0.113239, 0.08717, 0.094511, 0.091821, 0.354575, 0.383377, 0.093264, 0.110148, 0.110758, 0.100601, 0.117784, 0.132945, 0.395214]"
CCOC(=O)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2,"[-0.363288, 0.122335, -0.278725, 0.564203, -0.562052, 0.099535, -0.305825, -0.36074, 0.298325, -0.010512, -0.051727, -0.046947, -0.236532, 0.702832, -0.653782, -0.349958, 0.45446, -0.424777, -0.437895, -0.439284, -0.098784, 0.12187, 0.120103, 0.120186, 0.078772, 0.079414, 0.119499, 0.114231, 0.12333, 0.093005, 0.127345, 0.124921, 0.125297, 0.12706, 0.134056, 0.123443, 0.133932, 0.127457, 0.122909, 0.127655, 0.134652]"
CC1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1,"[-0.391158, 0.179703, -0.185483, -0.118136, -0.143968, -0.027567, -0.155026, 0.484014, -0.663779, 0.03742, -0.182048, 0.160244, -0.069194, -0.079632, 0.309034, -0.46164, 0.160244, -0.069194, -0.182048, 0.118047, 0.118047, 0.118047, 0.051437, 0.088039, 0.088039, 0.072902, 0.072902, 0.084209, 0.084209, 0.081763, 0.081763, 0.169405, 0.169405]"
Cc1ccc(C[NH+]2CC3c4ccccc4C([NH+](C)C)C3C2)o1,"[-0.415959, 0.292915, -0.286335, -0.231388, 0.163332, -0.130094, 0.010815, -0.066474, -0.036473, 0.040441, -0.145304, -0.087785, -0.100928, -0.134136, -0.01044, 0.043082, 0.049674, -0.244283, -0.242922, -0.071355, -0.059877, -0.217196, 0.139471, 0.139471, 0.139471, 0.15881, 0.163202, 0.149886, 0.149886, 0.331798, 0.119537, 0.119537, 0.089308, 0.125218, 0.111151, 0.111711, 0.126698, 0.121411, 0.337544, 0.144104, 0.144104, 0.144104, 0.144104, 0.144104, 0.144104, 0.118898, 0.131529, 0.131529]"
[O-][N+](=O)c1c(C(C)C)onc1C(=O)N[C@H](c1ccccc1)C,"[-0.40611, 0.625541, -0.406446, -0.13162, 0.252005, 0.048151, -0.357684, -0.357684, -0.019965, -0.238203, 0.075113, 0.548958, -0.634151, -0.40418, 0.183769, 0.041089, -0.145062, -0.095614, -0.108654, -0.095614, -0.145062, -0.388064, 0.100971, 0.119705, 0.119705, 0.119705, 0.119705, 0.119705, 0.119705, 0.352756, 0.068749, 0.114686, 0.106555, 0.106408, 0.106555, 0.114686, 0.123295, 0.123295, 0.123295]"
Nc1ccc2c(ncn2CCO)c1C(=O)c1ccccc1,"[-0.624292, 0.32395, -0.235407, -0.114759, 0.033664, 0.151304, -0.510391, 0.114999, -0.029235, -0.087245, 0.106197, -0.639595, -0.255405, 0.442215, -0.590741, -0.012907, -0.108421, -0.102075, -0.096609, -0.097086, -0.133225, 0.371586, 0.331227, 0.137558, 0.13028, 0.143396, 0.116171, 0.099894, 0.067301, 0.057268, 0.453694, 0.112706, 0.111322, 0.108191, 0.111627, 0.112844]"
CN(C)c1nc(Nc2ccc(F)cc2F)c(C#N)c(=O)o1,"[-0.232678, -0.000252, -0.232678, 0.541012, -0.585055, 0.465339, -0.36552, 0.085537, -0.124239, -0.236996, 0.320036, -0.162005, -0.361912, 0.245519, -0.13813, -0.36206, 0.372175, -0.552251, 0.627267, -0.615819, -0.30132, 0.127822, 0.127822, 0.127822, 0.127822, 0.127822, 0.127822, 0.360097, 0.134633, 0.157014, 0.195358]"
Cc1ccnc(Sc2nc(C)cc(C)c2C[NH3+])n1,"[-0.416564, 0.399887, -0.260449, 0.168191, -0.427885, 0.376262, -0.111078, 0.184887, -0.46955, 0.357296, -0.408422, -0.250574, 0.191207, -0.392927, -0.088246, 0.011794, -0.434886, -0.501123, 0.142422, 0.142422, 0.142422, 0.150317, 0.116201, 0.135319, 0.135319, 0.135319, 0.145278, 0.138417, 0.138417, 0.138417, 0.115022, 0.115022, 0.393955, 0.393955, 0.393955]"
Clc1ccc([C@@]2(Cn3ncnc3)OC(=O)O[C@@H]2C(C)C)cc1,"[-0.147257, 0.154501, -0.153065, -0.101279, -0.017948, 0.1996, -0.166172, 0.17733, -0.402471, 0.171739, -0.511161, 0.118895, -0.334574, 0.79864, -0.645311, -0.301002, 0.101125, 0.064619, -0.360044, -0.375487, -0.103658, -0.150229, 0.142768, 0.126023, 0.1439, 0.14711, 0.144883, 0.154766, 0.093132, 0.07306, 0.10851, 0.112315, 0.11399, 0.115243, 0.121258, 0.117587, 0.124093, 0.144572]"
Cc1nc(C)c(CS(=O)c2ccc3ccccc3c2)s1,"[-0.403, 0.290409, -0.506315, 0.241526, -0.385698, -0.05953, -0.273205, 0.576399, -0.705391, -0.046368, -0.126749, -0.123419, 0.069673, -0.14664, -0.092797, -0.095477, -0.141119, 0.071944, -0.13948, -0.004574, 0.148222, 0.148222, 0.148222, 0.132411, 0.132411, 0.132411, 0.16304, 0.16304, 0.127632, 0.121101, 0.11784, 0.113704, 0.113704, 0.11849, 0.119363]"
COc1ccc2c(c1)CCC(c1nc3ccc(C)cc3[nH]c1=O)C2=O,"[-0.132099, -0.22467, 0.301902, -0.249189, -0.037119, -0.142101, 0.142454, -0.291055, -0.17288, -0.126881, -0.151482, 0.139883, -0.352491, 0.114818, -0.140049, -0.16736, 0.195952, -0.381856, -0.268811, 0.18926, -0.332244, 0.496097, -0.666787, 0.465456, -0.576844, 0.11008, 0.11008, 0.11008, 0.14046, 0.109242, 0.144729, 0.102854, 0.102854, 0.084481, 0.084481, 0.115239, 0.124276, 0.121589, 0.125613, 0.125613, 0.125613, 0.150192, 0.380622]"
S=C1N=C(O)/C(=C/NCc2sccc2)C(=O)N1Cc1occc1,"[-0.727572, 0.454954, -0.613191, 0.554369, -0.485186, -0.335243, 0.187093, -0.180839, -0.027405, 0.000218, 0.044617, -0.193376, -0.118999, -0.179416, 0.524616, -0.568059, -0.159824, -0.074011, 0.197082, -0.176664, 0.013585, -0.207767, -0.251205, 0.487767, 0.153258, 0.325669, 0.126001, 0.124048, 0.163706, 0.131806, 0.139296, 0.114053, 0.122845, 0.127045, 0.149489, 0.157242]"
COC1=C(C(=O)Nc2cc(C)on2)S(=O)(=O)c2ccccc21,"[-0.153073, -0.118782, 0.313158, -0.447104, 0.628678, -0.618861, -0.409455, 0.388237, -0.405957, 0.344463, -0.417995, -0.099517, -0.423588, 1.141168, -0.647791, -0.634554, -0.118651, -0.060486, -0.058885, -0.065057, -0.086337, -0.014714, 0.139131, 0.128869, 0.138981, 0.340033, 0.206478, 0.151466, 0.152005, 0.148876, 0.150027, 0.134658, 0.132706, 0.141872]"
[S@+](O)(C[C@](O)(c1[nH]c2c(cc(C#N)c(C(F)(F)F)c2)c1)C)CC,"[0.726539, -0.553626, -0.355026, 0.377825, -0.570629, 0.134681, -0.29316, 0.188302, 0.02697, -0.125402, 0.003035, 0.316337, -0.52566, -0.164624, 0.747826, -0.252542, -0.240724, -0.251467, -0.171564, -0.305309, -0.441719, -0.207858, -0.324723, 0.497281, 0.177303, 0.18612, 0.451731, 0.360447, 0.154708, 0.166068, 0.157867, 0.144354, 0.140025, 0.142699, 0.153898, 0.163223, 0.113963, 0.119855, 0.132975]"
CC(C)Oc1cccc(O)c1I,"[-0.405241, 0.304902, -0.405241, -0.325638, 0.255851, -0.260476, -0.041123, -0.27204, 0.329231, -0.549448, -0.190248, -0.068177, 0.119689, 0.119689, 0.119689, 0.044712, 0.119689, 0.119689, 0.119689, 0.134879, 0.115544, 0.146388, 0.467994]"
S=C1S/C(=C\c2c3c(ccc2)cccc3)C(=O)N1C(C([O-])=O)C,"[-0.395384, 0.203404, 0.025963, -0.116579, -0.047493, 0.047309, 0.021391, 0.064988, -0.142511, -0.089886, -0.13507, -0.141687, -0.09517, -0.091451, -0.139544, 0.529142, -0.514652, -0.142432, 0.05039, 0.675962, -0.802238, -0.816026, -0.364427, 0.14997, 0.118778, 0.113775, 0.11903, 0.115975, 0.10893, 0.11285, 0.108706, 0.108363, 0.11042, 0.126432, 0.122772]"
NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)s1,"[-0.798102, 1.293533, -0.6641, -0.666907, -0.200038, -0.074112, -0.083994, -0.193386, 1.119619, -0.613436, -0.650955, -0.234833, -0.06349, -0.111842, -0.132222, 0.161522, 0.231879, 0.421245, 0.421245, 0.160138, 0.173326, 0.160627, 0.152964, 0.191318]"
C#CCN(CC(C)C(=O)[O-])c1ccc(Cl)cn1,"[-0.402655, -0.012472, 0.004864, -0.261582, -0.047905, -0.090379, -0.336687, 0.715262, -0.857996, -0.82257, 0.32462, -0.186371, -0.08974, 0.096247, -0.126873, 0.045179, -0.426052, 0.281743, 0.105746, 0.105746, 0.075584, 0.075584, 0.07907, 0.111431, 0.111431, 0.111431, 0.148147, 0.153447, 0.115751]"
O=C([O-])Cc1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,"[-0.863205, 0.740192, -0.795223, -0.302398, -0.071124, 0.034211, 0.058615, -0.100286, -0.160924, 0.155187, -0.155349, -0.157199, -0.110413, -0.048462, -0.113318, -0.121859, -0.069911, -0.206692, 0.219316, -0.37094, 0.534288, -0.704749, 0.121551, 0.121551, 0.122818, 0.138601, 0.138601, 0.122818, 0.105882, 0.112834, 0.113743, 0.141152, 0.370689]"
O=C(O[C@@H]1c2c(occ2C)C(=O)[C@H]2[C@@]1(C)[C@@H](C)CCC2)[C@@]([NH3+])(CC)C,"[-0.530335, 0.53508, -0.259912, 0.125134, -0.069852, 0.017077, -0.134059, -0.002555, 0.056871, -0.356005, 0.421935, -0.56281, -0.14309, 0.093827, -0.377678, 0.026362, -0.356607, -0.156433, -0.11648, -0.133331, 0.21363, -0.493855, -0.167975, -0.324301, -0.426501, 0.0899, 0.161094, 0.12474, 0.132437, 0.126103, 0.110665, 0.120975, 0.110804, 0.116749, 0.049792, 0.089026, 0.110173, 0.108515, 0.079029, 0.072954, 0.067613, 0.074625, 0.078038, 0.072797, 0.409743, 0.402516, 0.409007, 0.101858, 0.109143, 0.117751, 0.108868, 0.11411, 0.150391, 0.151712, 0.150735]"
NC(=O)Cc1cc(Br)c(-c2ccc(N)cc2)s1,"[-0.697121, 0.680061, -0.73125, -0.306576, 0.063509, -0.230998, 0.043293, -0.110299, -0.048962, 0.017906, -0.117588, -0.228623, 0.306946, -0.727545, -0.228623, -0.117588, 0.029103, 0.382846, 0.382846, 0.146409, 0.146409, 0.154772, 0.110728, 0.126916, 0.357892, 0.357892, 0.126916, 0.110728]"
Fc1c(N)nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)O[C@@H]2C)c1,"[-0.127375, 0.066918, 0.438916, -0.611765, -0.682008, 0.641929, -0.670149, -0.159583, 0.233073, -0.36752, 0.355752, -0.024167, -0.28137, 0.605146, -0.607438, -0.082667, -0.090597, -0.096268, -0.069351, -0.096268, -0.090597, -0.376198, 0.190707, -0.407489, -0.056763, 0.395973, 0.395973, 0.101231, 0.051137, 0.097637, 0.097637, 0.116015, 0.117601, 0.112748, 0.117601, 0.116015, 0.070969, 0.128058, 0.128058, 0.128058, 0.190424]"
Cc1ccc(-c2nc(C3NC(=O)c4n[nH]c(C)c4N3)cs2)cc1,"[-0.380951, 0.169588, -0.157333, -0.113858, 0.013106, 0.172784, -0.445977, 0.152362, 0.264772, -0.449383, 0.568262, -0.711509, -0.072519, -0.374648, -0.103164, 0.140979, -0.37862, 0.060328, -0.454004, -0.248951, 0.08054, -0.113858, -0.157333, 0.122228, 0.122228, 0.122228, 0.118864, 0.111135, 0.039185, 0.372075, 0.369186, 0.135195, 0.135195, 0.135195, 0.335873, 0.190799, 0.111135, 0.118864]"
Nc1occ2nc(-c3ccco3)n(Cc3ccccc3)c12,"[-0.72727, 0.345609, -0.189021, -0.167093, 0.116057, -0.575491, 0.266, 0.106082, -0.185645, -0.198276, 0.051276, -0.16424, -0.047065, -0.067162, 0.072452, -0.138786, -0.088639, -0.109852, -0.089344, -0.151155, -0.129897, 0.380884, 0.364117, 0.137942, 0.139734, 0.156401, 0.13632, 0.124707, 0.095676, 0.098666, 0.106712, 0.107627, 0.107854, 0.114822]"
O=C1Nc2cc(Cl)c(Br)c(Cl)c2C1=O,"[-0.53996, 0.493373, -0.408597, 0.276542, -0.255447, 0.175079, -0.063663, -0.053923, -0.067828, 0.160167, -0.042952, -0.212748, 0.364564, -0.435873, 0.416534, 0.194734]"
Nc1cc(F)c(S(=O)(=O)CC2CCCO2)c(F)c1,"[-0.64285, 0.404905, -0.402758, 0.353596, -0.143339, -0.425213, 1.200596, -0.699461, -0.699461, -0.394794, 0.260261, -0.187394, -0.156166, 0.082794, -0.385443, 0.353596, -0.143339, -0.402758, 0.385141, 0.385141, 0.184375, 0.179537, 0.179537, 0.035395, 0.101704, 0.101704, 0.089791, 0.089791, 0.055364, 0.055364, 0.184375]"
Cn1cnn(-c2ccc(NC(=O)NC3CC3c3ccccc3)cc2)c1=O,"[-0.208329, -0.077037, 0.114755, -0.380605, -0.036836, 0.147112, -0.169522, -0.189029, 0.246166, -0.471725, 0.698561, -0.694257, -0.491546, 0.125876, -0.300162, -0.100056, 0.096672, -0.16614, -0.097731, -0.124205, -0.095629, -0.160998, -0.188532, -0.154995, 0.545595, -0.660258, 0.127861, 0.127861, 0.127861, 0.18014, 0.12508, 0.133738, 0.379007, 0.35339, 0.074601, 0.129405, 0.129405, 0.109324, 0.1092, 0.106425, 0.105119, 0.106425, 0.1092, 0.133738, 0.12508]"
O=C1C2C=COC2C2c3ccccc3CCC2N1Cc1ccccc1,"[-0.653012, 0.514429, -0.142542, -0.256671, 0.060414, -0.262848, 0.153535, -0.116928, 0.031404, -0.148617, -0.110986, -0.104516, -0.16146, 0.057879, -0.151672, -0.177064, 0.098414, -0.177541, -0.067728, 0.080572, -0.150737, -0.093352, -0.110466, -0.093352, -0.150737, 0.120612, 0.144467, 0.132228, 0.065836, 0.094366, 0.101612, 0.105061, 0.104856, 0.111452, 0.091195, 0.091195, 0.086319, 0.086319, 0.06434, 0.099835, 0.099835, 0.108979, 0.105343, 0.105413, 0.105343, 0.108979]"
CCC(c1cccs1)n1cnnc1SCC(=O)[O-],"[-0.32123, -0.12218, 0.096943, -0.048015, -0.162474, -0.11857, -0.189656, 0.056207, -0.069861, 0.11568, -0.35138, -0.375291, 0.210922, -0.043207, -0.288416, 0.757185, -0.816652, -0.815513, 0.107695, 0.107695, 0.107695, 0.094429, 0.094429, 0.094981, 0.140161, 0.132775, 0.16414, 0.163695, 0.138906, 0.138906]"
O=C([O-])CSc1nccn1C(C1CC1)C1CC1,"[-0.82328, 0.76, -0.821889, -0.282597, -0.067301, 0.230682, -0.540178, -0.053126, -0.111263, -0.049035, 0.092081, -0.055584, -0.230306, -0.231443, -0.053762, -0.238296, -0.230341, 0.12898, 0.135065, 0.127559, 0.141266, 0.082767, 0.091564, 0.116097, 0.115629, 0.106331, 0.115737, 0.088649, 0.115322, 0.114023, 0.1116, 0.115049]"
COC(=O)c1nc2ccc(F)cc2c2oc(C(C)(C)O)cc12,"[-0.13115, -0.213509, 0.581622, -0.601039, 0.092601, -0.435854, 0.196936, -0.116686, -0.201916, 0.314493, -0.158344, -0.266648, -0.006507, 0.189108, -0.165531, 0.177199, 0.388824, -0.438043, -0.435134, -0.64482, -0.277041, -0.045297, 0.118436, 0.118436, 0.118436, 0.132027, 0.155293, 0.164863, 0.130521, 0.130521, 0.130521, 0.130521, 0.130521, 0.130521, 0.444132, 0.16199]"
COc1ccc(Oc2c(O)[nH]c(SC)nc2=O)cc1,"[-0.129399, -0.257083, 0.242817, -0.200859, -0.184432, 0.207314, -0.225501, -0.129811, 0.428802, -0.459061, -0.362544, 0.380232, -0.023402, -0.342389, -0.570014, 0.536805, -0.692173, -0.184432, -0.200859, 0.105403, 0.105403, 0.105403, 0.132907, 0.13543, 0.45507, 0.400062, 0.15266, 0.15266, 0.15266, 0.13543, 0.132907]"
s1c([CH][N]/N=C2\S[C@@H](CC=C)C(=O)N2)ccc1,"[0.05607, -0.029412, 0.068017, -0.206566, -0.384041, 0.336681, -0.082193, -0.114143, -0.139683, -0.029121, -0.338225, 0.604086, -0.605338, -0.405836, -0.137858, -0.118903, -0.166771, 0.115455, 0.15615, 0.101137, 0.101137, 0.095878, 0.139241, 0.139241, 0.402887, 0.140468, 0.133754, 0.167889]"
ClCC(=O)N(NC(=O)C(O)(CCC)CCC)c1ccccc1,"[-0.134189, -0.185821, 0.52464, -0.584747, -0.077401, -0.309096, 0.468833, -0.588819, 0.235586, -0.605799, -0.216881, -0.059962, -0.324487, -0.216881, -0.059962, -0.324487, 0.135251, -0.163228, -0.082312, -0.095139, -0.082312, -0.163228, 0.163444, 0.163444, 0.345277, 0.416668, 0.093172, 0.093172, 0.067989, 0.067989, 0.099083, 0.099083, 0.099083, 0.093172, 0.093172, 0.067989, 0.067989, 0.099083, 0.099083, 0.099083, 0.126907, 0.110822, 0.107009, 0.110822, 0.126907]"
CCOC(=O)c1nc(C)n(CC2CCOC2)c1N,"[-0.3641, 0.134128, -0.315054, 0.578272, -0.653941, -0.1699, -0.577377, 0.371637, -0.425951, -0.13664, -0.058525, -0.012819, -0.194802, 0.083937, -0.374008, 0.046705, 0.349009, -0.646861, 0.117637, 0.117637, 0.117637, 0.065124, 0.065124, 0.147651, 0.147651, 0.147651, 0.108133, 0.108133, 0.073933, 0.092008, 0.092008, 0.05714, 0.05714, 0.062247, 0.062247, 0.363597, 0.363597]"
CS(=O)(=O)c1nc2ccnc(Br)c2s1,"[-0.563328, 1.215098, -0.648717, -0.647879, 0.013755, -0.320042, 0.242685, -0.191136, 0.122528, -0.377249, 0.243003, -0.095579, -0.113476, 0.143672, 0.252329, 0.221264, 0.222958, 0.164946, 0.115169]"
[NH3+]CCC1Cc2nonc2-c2onc(C(=O)[O-])c21,"[-0.439433, 0.066064, -0.198668, 0.037282, -0.216295, 0.196773, -0.264674, 0.063475, -0.225433, 0.073404, 0.136049, -0.026013, -0.260541, 0.032375, 0.679052, -0.732521, -0.804039, -0.053763, 0.395133, 0.395133, 0.395133, 0.090868, 0.090868, 0.101259, 0.101259, 0.093016, 0.13712, 0.13712]"
Cc1nc2ccccc2n1S(=O)(=O)N1CCOCC1,"[-0.441763, 0.444356, -0.563887, 0.161485, -0.164273, -0.107166, -0.0975, -0.185123, 0.121412, -0.306768, 1.206015, -0.540474, -0.531326, -0.299295, -0.057816, 0.051354, -0.34275, 0.048019, -0.06686, 0.157898, 0.157522, 0.148181, 0.129501, 0.107679, 0.112351, 0.133357, 0.09108, 0.108276, 0.092626, 0.068643, 0.096682, 0.06472, 0.113494, 0.090349]"
CC1=C(C(=O)[O-])CC(=O)N1c1c(C)cc(C)cc1C,"[-0.400791, 0.250114, -0.21667, 0.700665, -0.834319, -0.840488, -0.295898, 0.578433, -0.64665, -0.202252, 0.026317, 0.104405, -0.369163, -0.237653, 0.181318, -0.374224, -0.237653, 0.104405, -0.369163, 0.141109, 0.141109, 0.141109, 0.154471, 0.154471, 0.12462, 0.12462, 0.12462, 0.118998, 0.120428, 0.120428, 0.120428, 0.118998, 0.12462, 0.12462, 0.12462]"
CC(C)c1cc(C(=O)N2CC[NH2+]C(C(=O)[O-])C2)cs1,"[-0.364453, 0.1074, -0.365048, 0.019701, -0.220022, -0.053978, 0.523716, -0.665231, -0.130633, -0.070806, -0.030462, -0.199951, -0.010196, 0.683136, -0.778461, -0.797977, -0.067826, -0.225241, 0.069463, 0.112125, 0.106418, 0.106746, 0.071254, 0.107107, 0.106204, 0.112619, 0.142589, 0.103162, 0.112975, 0.121366, 0.117047, 0.38986, 0.352217, 0.126272, 0.106071, 0.103354, 0.179485]"
CC1CC=C(C[NH2+]CCC2=c3ccccc3=NC2)O1,"[-0.413789, 0.275429, -0.16163, -0.308767, 0.208513, -0.080916, -0.169449, 0.003444, -0.206012, 0.110675, -0.05708, -0.109191, -0.108901, -0.039063, -0.188796, 0.262472, -0.570154, -0.073647, -0.337752, 0.122859, 0.122859, 0.122859, 0.043625, 0.09205, 0.09205, 0.153877, 0.140575, 0.140575, 0.356504, 0.356504, 0.113856, 0.113856, 0.120425, 0.120425, 0.116852, 0.115737, 0.114472, 0.124079, 0.140286, 0.140286]"
CC(C)CC=C(c1ccccc1)C(n1cncn1)n1cncn1,"[-0.365665, 0.135775, -0.365761, -0.164407, -0.086308, -0.068477, 0.064151, -0.136173, -0.087561, -0.105449, -0.08275, -0.141028, 0.121373, 0.088752, 0.13206, -0.492522, 0.171539, -0.375805, 0.079698, 0.128941, -0.491216, 0.176061, -0.371973, 0.102564, 0.102564, 0.102564, 0.039782, 0.102564, 0.102564, 0.102564, 0.083594, 0.083594, 0.110766, 0.117655, 0.107256, 0.108075, 0.107256, 0.117655, 0.146146, 0.151059, 0.148734, 0.151059, 0.148734]"
O(c1nc(C)ccc1/C(=N/O)N(CC#N)C)c1cnccc1,"[-0.275349, 0.397489, -0.481038, 0.355564, -0.411924, -0.235007, -0.030785, -0.167777, 0.264617, -0.30974, -0.391854, -0.131414, -0.087981, 0.3626, -0.529831, -0.22863, 0.221133, 0.001489, -0.400398, 0.087467, -0.11639, -0.139072, 0.134202, 0.134202, 0.134202, 0.135749, 0.124381, 0.442698, 0.147367, 0.147367, 0.11324, 0.11324, 0.11324, 0.12415, 0.094031, 0.133377, 0.155383]"
c1ccc2c(c1)ccc1onc(CC[NH+]3CC[NH2+]CC3)c21,"[-0.102715, -0.086164, -0.151152, 0.06544, 0.042996, -0.135512, -0.100035, -0.190496, 0.210165, -0.087622, -0.316984, 0.221798, -0.215608, -0.03861, -0.008192, -0.084334, -0.03935, -0.197149, -0.03935, -0.084334, -0.15413, 0.11205, 0.113003, 0.118225, 0.116807, 0.125526, 0.15415, 0.143308, 0.143308, 0.112309, 0.112309, 0.341597, 0.149204, 0.149204, 0.136075, 0.136075, 0.378818, 0.378818, 0.136075, 0.136075, 0.149204, 0.149204]"
C1CCCC(c2noc(C3C[NH2+]CCO3)n2)CC1,"[-0.121442, -0.126177, -0.123242, -0.140096, -0.03762, 0.352262, -0.317727, -0.081197, 0.384217, 0.095211, -0.074669, -0.170425, -0.050924, 0.044713, -0.320778, -0.537421, -0.151878, -0.113531, 0.065301, 0.072186, 0.063739, 0.066437, 0.06881, 0.069792, 0.085186, 0.07682, 0.08289, 0.120586, 0.123306, 0.138062, 0.391466, 0.362456, 0.122185, 0.120503, 0.092155, 0.081976, 0.078457, 0.073491, 0.069826, 0.065094]"
O=C(NCC(O)c1ccco1)Nc1sc2ccccc2c1Cl,"[-0.660837, 0.692312, -0.440879, -0.02974, 0.17697, -0.630896, 0.140393, -0.241301, -0.203503, 0.016389, -0.183524, -0.427812, 0.133022, -0.014722, 0.002338, -0.134162, -0.110633, -0.104129, -0.141833, 0.013998, -0.061803, -0.083868, 0.354578, 0.092, 0.092, 0.064138, 0.438329, 0.155176, 0.148368, 0.126846, 0.375307, 0.124251, 0.108528, 0.109033, 0.105664]"
P(=O)(N(CC)CC)(c1ccccc1)c1n2c(nc1C)cccc2,"[0.916127, -0.683434, -0.347442, 0.047722, -0.346165, 0.04458, -0.357519, -0.172197, -0.084617, -0.085669, -0.076299, -0.089632, -0.060107, -0.304444, 0.056409, 0.295851, -0.468547, 0.296298, -0.373958, -0.18358, -0.068661, -0.16379, 0.006976, 0.046798, 0.091125, 0.114138, 0.094984, 0.103853, 0.053509, 0.056987, 0.103873, 0.104821, 0.110145, 0.096524, 0.094242, 0.095536, 0.096805, 0.114429, 0.115779, 0.133176, 0.121164, 0.134814, 0.10113, 0.114213, 0.104052]"
O[C@H]([C@@H](n1c2c(cccc2)cc1)c1ccccc1)C[NH+]1CC[NH2+]CC1,"[-0.565388, 0.167799, 0.005224, -0.065533, 0.108835, 0.020264, -0.1457, -0.139981, -0.11518, -0.197856, -0.28438, -0.054188, 0.04521, -0.142219, -0.092616, -0.107243, -0.086099, -0.147679, -0.102883, -0.000387, -0.08322, -0.037361, -0.182717, -0.039781, -0.084101, 0.421879, 0.088716, 0.097635, 0.111946, 0.102163, 0.105947, 0.12382, 0.139791, 0.140261, 0.113751, 0.107888, 0.107888, 0.105148, 0.119026, 0.111356, 0.143639, 0.334541, 0.154292, 0.147359, 0.134419, 0.134729, 0.377567, 0.359263, 0.132897, 0.134922, 0.128761, 0.147576]"
[NH3+]Cc1cnc2ccccc2c1-n1cc(Br)cn1,"[-0.438485, 0.022899, -0.031017, 0.081777, -0.42183, 0.21388, -0.161971, -0.065903, -0.081797, -0.119059, -0.022737, 0.096753, 0.115292, -0.103019, -0.007583, -0.081102, -0.031331, -0.342024, 0.401534, 0.401534, 0.401534, 0.116385, 0.116385, 0.120729, 0.123607, 0.115984, 0.122111, 0.110986, 0.188293, 0.158175]"
Cn1cnc2c1CCN(C(=O)OC(C)(C)C)C2CO,"[-0.235743, 0.052409, 0.067812, -0.577172, 0.067891, 0.053003, -0.188935, -0.002161, -0.256935, 0.693072, -0.665877, -0.353849, 0.45151, -0.430784, -0.430784, -0.430784, 0.059126, 0.076644, -0.618901, 0.128349, 0.128349, 0.128349, 0.140453, 0.111457, 0.111457, 0.079282, 0.079282, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.079301, 0.062487, 0.062487, 0.431845]"
CCOc1nc2c(c(-c3ccccc3)c1C#N)c1nc[nH]c(=O)c1n2C,"[-0.36682, 0.129948, -0.248644, 0.428243, -0.494764, 0.306332, -0.180097, 0.133681, 0.053315, -0.135066, -0.089511, -0.101627, -0.089511, -0.135066, -0.191731, 0.354833, -0.543782, 0.18463, -0.448148, 0.25513, -0.343652, 0.530135, -0.675914, -0.106044, 0.027038, -0.212864, 0.119565, 0.119565, 0.119565, 0.070563, 0.070563, 0.118771, 0.110405, 0.109576, 0.110405, 0.118771, 0.124894, 0.392378, 0.124978, 0.124978, 0.124978]"
CC(CO)(Cn1nnc2ccccc12)c1ccccc1O,"[-0.395923, 0.117353, 0.064553, -0.613595, -0.125741, 0.117945, -0.147638, -0.361434, 0.126675, -0.141083, -0.103629, -0.077194, -0.165564, 0.069459, -0.088555, -0.118266, -0.150958, -0.071124, -0.255609, 0.29125, -0.497308, 0.117681, 0.117681, 0.117681, 0.055494, 0.055494, 0.408414, 0.114014, 0.114014, 0.134692, 0.11615, 0.114999, 0.141941, 0.112714, 0.105129, 0.108236, 0.140408, 0.451647]"
[NH+]1(C)C(c2cc(C3[NH+](C)CC[NH+]3C)ccc2)[NH+](C)CC1,"[0.006136, -0.256427, 0.118298, -9.4e-05, -0.139668, 0.011639, 0.148562, 0.00468, -0.26107, -0.064047, -0.076674, 0.010118, -0.260292, -0.107729, -0.055721, -0.11883, 0.012387, -0.257261, -0.066781, -0.071813, 0.333217, 0.1562, 0.156911, 0.172347, 0.152253, 0.169548, 0.158453, 0.364587, 0.141355, 0.169161, 0.156673, 0.146224, 0.153577, 0.164978, 0.149571, 0.356976, 0.158302, 0.162121, 0.143693, 0.139721, 0.126402, 0.150186, 0.329452, 0.153439, 0.161438, 0.172554, 0.145623, 0.168179, 0.164369, 0.147078]"
CCCCC1(CCO)C(=O)N=C(Nc2ccccc2)[NH+]=C1O,"[-0.329011, -0.067736, -0.140918, -0.164962, -0.090913, -0.218688, 0.143891, -0.631218, 0.582361, -0.581972, -0.618459, 0.599224, -0.356351, 0.223716, -0.182169, -0.080953, -0.101955, -0.080953, -0.182169, -0.415428, 0.605366, -0.403721, 0.098886, 0.098886, 0.098886, 0.066196, 0.066196, 0.077033, 0.077033, 0.099779, 0.099779, 0.11506, 0.11506, 0.060374, 0.060374, 0.437275, 0.384897, 0.133697, 0.115749, 0.110821, 0.115749, 0.133697, 0.416187, 0.511401]"
S1C(c2ccc(OC(=O)NCCCC)cc2)=NCC1,"[-0.135492, 0.227907, 0.003596, -0.099507, -0.19848, 0.275653, -0.308772, 0.745625, -0.712988, -0.461823, 0.036966, -0.151924, -0.071615, -0.329499, -0.19848, -0.099507, -0.461749, 0.048435, -0.144983, 0.124836, 0.146305, 0.375593, 0.065504, 0.065504, 0.081754, 0.081754, 0.065824, 0.065824, 0.098355, 0.098355, 0.098355, 0.146305, 0.124836, 0.087652, 0.087652, 0.111115, 0.111115]"
Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3,"[-0.418615, 0.380712, -0.335278, 0.318253, -0.41996, -0.054642, 0.022884, 0.028553, -0.215224, 0.375047, -0.603213, 0.288733, -0.494069, -0.248667, 0.389826, -0.434279, -0.434279, -0.364933, 0.018003, 0.140235, 0.140235, 0.140235, 0.158774, 0.154208, 0.154208, 0.154208, 0.116213, 0.116213, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.084467, 0.084467]"
COc1cccc(C(C)=CC(=O)NC2(CCO)CCCCC2)c1,"[-0.126795, -0.254146, 0.271599, -0.250969, -0.0594, -0.187999, 0.082749, 0.166204, -0.373928, -0.35974, 0.621578, -0.678539, -0.457314, 0.284933, -0.251876, 0.142732, -0.64782, -0.204375, -0.11032, -0.12269, -0.118699, -0.200502, -0.274543, 0.105623, 0.105623, 0.105623, 0.128015, 0.109421, 0.10885, 0.125139, 0.125139, 0.125139, 0.15184, 0.324378, 0.088991, 0.088991, 0.048495, 0.048495, 0.436599, 0.086678, 0.086678, 0.068286, 0.068286, 0.064645, 0.064645, 0.068286, 0.068286, 0.086678, 0.086678, 0.134355]"
Cc1nn(C)cc1C=C1CC(=O)n2c1nc1ccccc21,"[-0.386249, 0.232561, -0.487147, 0.246431, -0.265782, -0.11095, -0.081572, -0.09513, -0.011549, -0.320888, 0.606409, -0.570231, -0.194756, 0.304801, -0.54105, 0.165498, -0.170311, -0.102203, -0.096883, -0.172841, 0.122029, 0.136031, 0.136031, 0.136031, 0.134605, 0.134605, 0.134605, 0.165065, 0.119536, 0.170773, 0.170773, 0.134065, 0.114276, 0.113074, 0.130342]"
COc1ccc(OC)c(N2CC(c3ccccc3)=Nc3nncn32)c1,"[-0.12882, -0.248683, 0.256972, -0.209978, -0.192731, 0.16791, -0.237404, -0.123721, 0.049215, -0.080011, -0.148199, 0.311463, 0.007917, -0.118, -0.092617, -0.081349, -0.092617, -0.118, -0.456757, 0.383124, -0.411455, -0.348827, 0.095728, 0.016825, -0.281097, 0.105253, 0.105253, 0.105253, 0.135495, 0.138092, 0.106786, 0.106786, 0.106786, 0.131562, 0.131562, 0.119622, 0.116243, 0.110776, 0.116243, 0.119622, 0.173907, 0.151871]"
Cc1ccc(S(=O)(=O)N2CC=CCS2=O)cc1,"[-0.386844, 0.20313, -0.150573, -0.061254, -0.143104, 1.177032, -0.636305, -0.636305, -0.433811, 0.005387, -0.133828, -0.091082, -0.258828, 0.720035, -0.674872, -0.061254, -0.150573, 0.130516, 0.130516, 0.130516, 0.134518, 0.132148, 0.099215, 0.099215, 0.126894, 0.122356, 0.170245, 0.170245, 0.132148, 0.134518]"
Cc1cccnc1NS(=O)(=O)c1ccc(F)cc1C(F)(F)F,"[-0.366159, 0.030344, -0.092998, -0.180959, 0.095146, -0.464655, 0.362478, -0.553132, 1.214353, -0.625058, -0.625058, -0.136685, -0.028844, -0.193717, 0.345507, -0.148449, -0.20895, -0.063395, 0.75922, -0.241733, -0.241733, -0.241733, 0.129182, 0.129182, 0.129182, 0.126363, 0.123416, 0.094209, 0.355792, 0.157453, 0.176799, 0.184631]"
Cn1nc(N)c2cc(Br)c(C3CC3)nc12,"[-0.227703, 0.100863, -0.526354, 0.380004, -0.694709, -0.158306, -0.074017, -0.018476, -0.102151, 0.237639, -0.061165, -0.223621, -0.223621, -0.4766, 0.259633, 0.121869, 0.121869, 0.121869, 0.372173, 0.372173, 0.151745, 0.090972, 0.113978, 0.113978, 0.113978, 0.113978]"
O=C(NC1(c2cc(F)ccc2F)CC1)C1CC2(CC[NH2+]CC2)C[NH2+]1,"[-0.601806, 0.52967, -0.436991, 0.266671, -0.066729, -0.247292, 0.280654, -0.170609, -0.20413, -0.196882, 0.240721, -0.160409, -0.273239, -0.273239, 0.03532, -0.240292, 0.14336, -0.221248, 0.000514, -0.210303, 0.000514, -0.221248, -0.053311, -0.194198, 0.354566, 0.157018, 0.15398, 0.149535, 0.133669, 0.133669, 0.133669, 0.133669, 0.140438, 0.115127, 0.115127, 0.109451, 0.109451, 0.103711, 0.103711, 0.380261, 0.380261, 0.103711, 0.103711, 0.109451, 0.109451, 0.112369, 0.112369, 0.358064, 0.358064]"
O=C1C(=O)N(C[NH+](C2CCCC2)C2CC2)c2ccccc21,"[-0.437776, 0.358745, 0.418905, -0.471027, -0.17815, 0.050219, -0.086738, 0.116211, -0.18528, -0.117014, -0.117014, -0.18528, 0.071344, -0.249982, -0.249982, 0.174591, -0.193743, -0.006395, -0.131636, -0.031127, -0.140307, 0.145141, 0.145141, 0.321812, 0.088518, 0.099535, 0.099535, 0.074022, 0.074022, 0.074022, 0.074022, 0.099535, 0.099535, 0.111103, 0.139244, 0.139244, 0.139244, 0.139244, 0.150514, 0.12351, 0.123083, 0.13141]"
O=C1Nc2c(cc(F)c(F)c2Br)C1=O,"[-0.530403, 0.496743, -0.396421, 0.199381, -0.125909, -0.139849, 0.164185, -0.127211, 0.189219, -0.105935, -0.096659, -0.020597, 0.352865, -0.42619, 0.382798, 0.183983]"
Cc1ccc(OCc2c(C#N)nnn2C(C)C)cc1,"[-0.369604, 0.127407, -0.141927, -0.227536, 0.249885, -0.254338, -0.000705, 0.085038, 0.024029, 0.320856, -0.464757, -0.279036, -0.118549, 0.094836, 0.193106, -0.389776, -0.389776, -0.227536, -0.141927, 0.114407, 0.114407, 0.114407, 0.11393, 0.133534, 0.117389, 0.117389, 0.082807, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.125763, 0.133534, 0.11393]"
N=C(N)Sc1cn(Cc2ccccc2)c2ccccc12,"[-0.87574, 0.50237, -0.708026, -0.147025, -0.093635, -0.064903, -0.000165, -0.076614, 0.072705, -0.15073, -0.091182, -0.109225, -0.091182, -0.15073, 0.104534, -0.180092, -0.107981, -0.125701, -0.128896, -0.019032, 0.330101, 0.380501, 0.380501, 0.152939, 0.110169, 0.110169, 0.111113, 0.107994, 0.106202, 0.107994, 0.111113, 0.11546, 0.107996, 0.105195, 0.103807]"
[NH3+]C(c1nc(CC2CCCO2)no1)C1CCCCC1,"[-0.445101, 0.064416, 0.362468, -0.508354, 0.390246, -0.297159, 0.231534, -0.193541, -0.150888, 0.075879, -0.383634, -0.328183, -0.070202, -0.020378, -0.168549, -0.113658, -0.127216, -0.113658, -0.168549, 0.399792, 0.399792, 0.399792, 0.151174, 0.138501, 0.138501, 0.045739, 0.090851, 0.090851, 0.085918, 0.085918, 0.05789, 0.05789, 0.083054, 0.082351, 0.082351, 0.068386, 0.068386, 0.06796, 0.06796, 0.068386, 0.068386, 0.082351, 0.082351]"
Nc1nc2cccc(Oc3cccc4cccnc34)n2n1,"[-0.715809, 0.569858, -0.671381, 0.324117, -0.223409, -0.019038, -0.270554, 0.320667, -0.287414, 0.178733, -0.17406, -0.070022, -0.141116, 0.044347, -0.072002, -0.148601, 0.123583, -0.398832, 0.115408, 0.081682, -0.508105, 0.391514, 0.391514, 0.153669, 0.128914, 0.146517, 0.126426, 0.123051, 0.124954, 0.124954, 0.133364, 0.097068]"
S1C(c2c(O)c(O)ccc2)=N[C@](C([O-])=O)(C)C1,"[-0.141183, 0.259798, -0.097253, 0.190885, -0.516811, 0.206481, -0.530481, -0.225459, -0.101874, -0.146099, -0.49171, 0.202981, 0.664119, -0.796569, -0.79787, -0.389695, -0.184426, 0.448799, 0.465736, 0.145139, 0.111923, 0.111652, 0.12497, 0.123308, 0.117403, 0.12289, 0.123346]"
CCCC(C)c1cc(NC(=O)c2cnc(C3CCCO3)s2)[nH]n1,"[-0.326965, -0.070297, -0.156875, 0.02409, -0.353907, 0.192805, -0.398639, 0.34125, -0.409975, 0.563958, -0.603352, -0.176865, 0.055058, -0.406622, 0.150299, 0.163612, -0.174043, -0.150703, 0.081793, -0.356902, 0.08875, -0.173803, -0.465127, 0.097069, 0.097069, 0.097069, 0.064402, 0.064402, 0.073429, 0.073429, 0.062172, 0.107856, 0.107856, 0.107856, 0.17177, 0.372744, 0.151421, 0.0835, 0.095388, 0.095388, 0.089303, 0.089303, 0.056667, 0.056667, 0.347703]"
CN(C(=O)c1ccc(F)cc1I)c1cn[nH]c1,"[-0.219342, -0.105295, 0.486554, -0.616228, -0.099694, -0.00206, -0.236813, 0.321559, -0.15871, -0.236813, -0.00206, -0.053714, 0.080109, -0.090539, -0.385767, -0.053457, -0.118052, 0.121987, 0.121987, 0.121987, 0.139428, 0.166441, 0.166441, 0.133048, 0.362856, 0.156144]"
CCC(=O)n1nc(-c2ccccc2Cl)nc1N,"[-0.30578, -0.222376, 0.574554, -0.528997, -0.079527, -0.431894, 0.344738, -0.049757, -0.100679, -0.10286, -0.064467, -0.161565, 0.131383, -0.123248, -0.638627, 0.549702, -0.65554, 0.108855, 0.108855, 0.108855, 0.130451, 0.130451, 0.12507, 0.119313, 0.120509, 0.137421, 0.38758, 0.38758]"
Cc1cccn2c(C[NH+]3C(C)CCCC3C)c(CC(=O)[O-])nc12,"[-0.358577, 0.072239, -0.141249, -0.145597, -0.026476, 0.015603, -0.028286, -0.110144, -0.08008, 0.168058, -0.398604, -0.184011, -0.118997, -0.184011, 0.168058, -0.398604, 0.204342, -0.32741, 0.739332, -0.769338, -0.840561, -0.597765, 0.24464, 0.125728, 0.125728, 0.125728, 0.12845, 0.132695, 0.150892, 0.132806, 0.132806, 0.303647, 0.079162, 0.12935, 0.12935, 0.12935, 0.095459, 0.095459, 0.082798, 0.082798, 0.095459, 0.095459, 0.079162, 0.12935, 0.12935, 0.12935, 0.128552, 0.128552]"
Cc1ccc(S(=O)(=O)c2nnn(-c3ccccc3)c2C)cc1C,"[-0.375824, 0.134268, -0.142383, -0.091836, -0.134562, 1.110528, -0.645635, -0.645635, -0.148576, -0.239736, -0.143302, 0.082937, 0.127444, -0.160297, -0.074938, -0.089809, -0.074938, -0.160297, 0.219703, -0.403299, -0.138396, 0.112148, -0.371288, 0.128221, 0.128221, 0.128221, 0.128734, 0.133336, 0.140878, 0.119667, 0.117357, 0.119667, 0.140878, 0.154984, 0.154984, 0.154984, 0.125356, 0.126078, 0.126078, 0.126078]"
O=C(OC[C@@]1(O)[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)OC1)NCC,"[-0.714188, 0.739067, -0.314453, -0.022752, 0.244688, -0.612493, 0.107529, -0.58191, 0.243164, -0.147744, 0.293746, -0.551216, 0.292425, -0.583118, 0.453522, -0.636086, -0.042936, -0.467038, 0.164111, -0.343481, -0.023824, -0.464837, 0.099058, -0.35338, 0.088083, 0.088083, 0.436166, 0.097661, 0.449643, 0.077282, 0.087489, 0.390013, 0.390013, 0.119615, 0.090341, 0.090341, 0.35537, 0.058346, 0.058346, 0.115118, 0.115118, 0.115118]"
[O-]C(=O)C1(C)C2C(C)(C34OOC(C(C)C)(C=C3CC2)CC4)CCC1,"[-0.828644, 0.682734, -0.837684, 0.03475, -0.362451, -0.053346, 0.105207, -0.382879, 0.186977, -0.209846, -0.257497, 0.243743, 0.055222, -0.359975, -0.352887, -0.283934, 0.055499, -0.1594, -0.145336, -0.198803, -0.19854, -0.181961, -0.100008, -0.156729, 0.108025, 0.103079, 0.104039, 0.055523, 0.119434, 0.114147, 0.110041, 0.058768, 0.112151, 0.100627, 0.106998, 0.113884, 0.109706, 0.107456, 0.134403, 0.092776, 0.092423, 0.082364, 0.075872, 0.097586, 0.092568, 0.092827, 0.098555, 0.074584, 0.069801, 0.069345, 0.065112, 0.075226, 0.068467]"
COc1cccc2c(CO)cn(C(C)(C)C(=O)[O-])c12,"[-0.135567, -0.170613, 0.187449, -0.277556, -0.108104, -0.186807, -0.017125, -0.123339, 0.118154, -0.651726, -0.098752, -0.038405, 0.192272, -0.399001, -0.401275, 0.657834, -0.793851, -0.799687, 0.013612, 0.101019, 0.100219, 0.111801, 0.124288, 0.107655, 0.113631, 0.049196, 0.077372, 0.417871, 0.129855, 0.119883, 0.124551, 0.110398, 0.1166, 0.117759, 0.11039]"
CC#CCCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C,"[-0.28124, -0.078315, -0.17956, -0.079632, -0.038688, 0.133119, -0.407582, 0.279228, -0.395067, -0.380416, 1.197544, -0.66328, -0.66328, -0.304437, -0.004807, -0.141371, -0.114422, -0.141371, -0.004807, 0.236002, -0.401397, 0.137425, 0.137425, 0.137425, 0.108245, 0.108245, 0.101642, 0.101642, 0.136368, 0.136368, 0.136368, 0.068303, 0.068303, 0.08327, 0.08327, 0.070645, 0.070645, 0.08327, 0.08327, 0.068303, 0.068303, 0.148346, 0.148346, 0.148346]"
CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,"[-0.321441, -0.043614, -0.327554, 1.156238, -0.660871, -0.660871, -0.174185, -0.086029, 0.121079, -0.083619, -0.121228, -0.231411, 0.247143, -0.665815, 0.067915, -0.266474, 1.141218, -0.657071, -0.657071, -0.326916, -0.044994, -0.321441, 0.109017, 0.109017, 0.109017, 0.077857, 0.077857, 0.165439, 0.165439, 0.189557, 0.147575, 0.136857, 0.145655, 0.342574, 0.342574, 0.157905, 0.157905, 0.077857, 0.077857, 0.109017, 0.109017, 0.109017]"
O=C(OC)C1=CC(O)C[NH+](Cc2[nH]c(=O)[nH]c(=O)c2)C1,"[-0.593165, 0.597975, -0.247281, -0.127903, -0.089006, -0.12665, 0.250307, -0.622633, -0.12459, 0.019631, -0.138893, 0.318061, -0.419744, 0.734525, -0.69921, -0.492121, 0.643828, -0.676155, -0.446457, -0.06646, 0.123099, 0.111341, 0.109194, 0.143098, 0.080036, 0.455441, 0.132727, 0.147063, 0.324168, 0.176961, 0.177517, 0.405023, 0.418465, 0.208322, 0.135928, 0.157559]"
NC(=O)C1(c2ccccc2)CCN(c2ccc(N)cc2)CC1,"[-0.695886, 0.612319, -0.698643, -0.012244, 0.060461, -0.154566, -0.094976, -0.110074, -0.093652, -0.150668, -0.196286, -0.009587, -0.244076, 0.136263, -0.185193, -0.215869, 0.266962, -0.757276, -0.219038, -0.191786, -0.017444, -0.182832, 0.386439, 0.386439, 0.111382, 0.108436, 0.107012, 0.108436, 0.111382, 0.094645, 0.094645, 0.067479, 0.067479, 0.115741, 0.124369, 0.352925, 0.352925, 0.124369, 0.115741, 0.067479, 0.067479, 0.094645, 0.094645]"
CC(O)C(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1,"[-0.412159, 0.244053, -0.641407, 0.129098, -0.620976, 0.140375, -0.589168, 0.132822, 0.095857, -0.416556, 0.373229, -0.673095, 0.648319, -0.663475, -0.451697, 0.565369, -0.644091, -0.041355, -0.291201, 0.122574, 0.122574, 0.122574, 0.037836, 0.442489, 0.048285, 0.413829, 0.062961, 0.391525, 0.123341, 0.409284, 0.409284, 0.409503]"
s1c(=N[C@@H]2C[C@H](O)CCC2)n(C)nc1-c1ccc(C(=O)N)cc1,"[-0.048683, 0.269047, -0.52462, 0.187339, -0.253284, 0.269417, -0.68295, -0.209951, -0.113254, -0.183568, 0.062926, -0.23284, -0.334166, 0.149015, 0.036027, -0.111166, -0.105669, -0.039103, 0.631446, -0.727243, -0.670563, -0.105867, -0.113268, 0.042686, 0.090648, 0.09146, 0.028065, 0.444506, 0.085072, 0.086885, 0.071044, 0.076538, 0.078264, 0.09064, 0.115882, 0.124, 0.134589, 0.126018, 0.127722, 0.392233, 0.387682, 0.126743, 0.130301]"
S=P1(N(c2ccccc2)C(=O)OC)OCCO1,"[-0.489762, 1.041836, -0.491725, 0.224251, -0.16335, -0.080397, -0.094891, -0.072125, -0.14426, 0.700072, -0.53392, -0.263306, -0.113083, -0.378195, 0.059431, 0.06008, -0.375537, 0.102653, 0.093515, 0.095777, 0.096868, 0.121627, 0.096393, 0.102744, 0.100155, 0.068727, 0.081855, 0.070527, 0.084038]"
COC1CC[NH+](C2COc3ccccc3C2[NH3+])CC1,"[-0.12946, -0.332294, 0.193174, -0.222922, -0.043038, -0.035173, -0.000673, -0.00513, -0.25916, 0.225629, -0.212367, -0.069758, -0.124667, -0.12623, -0.089859, 0.121146, -0.464268, -0.043038, -0.222922, 0.094847, 0.094847, 0.094847, 0.052006, 0.111214, 0.111214, 0.133283, 0.133283, 0.319601, 0.143004, 0.112847, 0.112847, 0.140563, 0.115496, 0.111965, 0.14184, 0.130993, 0.399105, 0.399105, 0.399105, 0.133283, 0.133283, 0.111214, 0.111214]"
Cc1cccc(S(=O)(=O)N2CCC(C(C)(C)[NH3+])CC2)c1,"[-0.380335, 0.174943, -0.121055, -0.079567, -0.094873, -0.11369, 1.150386, -0.649937, -0.649937, -0.311466, -0.005991, -0.176653, -0.068032, 0.3527, -0.431098, -0.431098, -0.52701, -0.176653, -0.005991, -0.142127, 0.126608, 0.126608, 0.126608, 0.121409, 0.124933, 0.128036, 0.077847, 0.077847, 0.097893, 0.097893, 0.079073, 0.133958, 0.133958, 0.133958, 0.133958, 0.133958, 0.133958, 0.405409, 0.405409, 0.405409, 0.097893, 0.097893, 0.077847, 0.077847, 0.131273]"
Cc1ccc(S(=O)(=O)Nc2c(O)oc3ccccc3c2=O)cc1,"[-0.385804, 0.1947, -0.152745, -0.066931, -0.143593, 1.208065, -0.651278, -0.651278, -0.524294, -0.126819, 0.474382, -0.469651, -0.215857, 0.252172, -0.201944, -0.048409, -0.112782, -0.0681, -0.144056, 0.396772, -0.616813, -0.066931, -0.152745, 0.127956, 0.127956, 0.127956, 0.127473, 0.126385, 0.375719, 0.495257, 0.1548, 0.118576, 0.121152, 0.11685, 0.126385, 0.127473]"
[NH3+]CCc1cc(I)cc(F)n1,"[-0.454477, 0.066567, -0.241296, 0.3334, -0.256933, 0.143332, -0.059643, -0.30783, 0.474664, -0.172636, -0.502369, 0.40312, 0.40312, 0.40312, 0.087723, 0.087723, 0.126906, 0.126906, 0.154585, 0.184017]"
FC(F)(F)c1c2c(ccc1)[C@H]1N(C2=O)CC[NH2+][C@H]1C,"[-0.256202, 0.771049, -0.254753, -0.250817, -0.123333, -0.093047, 0.06287, -0.1088, -0.063949, -0.091462, 0.012077, -0.161805, 0.483448, -0.631523, -0.033277, -0.031196, -0.2254, 0.165305, -0.404975, 0.138186, 0.12865, 0.135951, 0.120029, 0.099918, 0.100417, 0.12633, 0.129923, 0.39203, 0.356447, 0.111629, 0.130237, 0.136143, 0.1299]"
Clc1c([N+]([O-])=O)nn(CC(=O)NCc2cnccc2)c1C,"[-0.027056, -0.048252, 0.078979, 0.604926, -0.425124, -0.408381, -0.358611, 0.198053, -0.210326, 0.580427, -0.655488, -0.401754, -0.0064, 0.032092, 0.058028, -0.424565, 0.101981, -0.138897, -0.08374, 0.146001, -0.38902, 0.173635, 0.173635, 0.349933, 0.085976, 0.085976, 0.101772, 0.093907, 0.13124, 0.133918, 0.149044, 0.149044, 0.149044]"
O=C1NCC(C(=O)NC(c2ccccc2)c2cccs2)N1,"[-0.761378, 0.70279, -0.447223, 0.00878, 0.030015, 0.543167, -0.640924, -0.432345, 0.117301, 0.052719, -0.143046, -0.092051, -0.105779, -0.092051, -0.143046, -0.029094, -0.174346, -0.114554, -0.202207, 0.050438, -0.514484, 0.377337, 0.080987, 0.080987, 0.104716, 0.34148, 0.081454, 0.11928, 0.108771, 0.107524, 0.108771, 0.11928, 0.129686, 0.126625, 0.160546, 0.339872]"
Cc1csc(Sc2cc(C)nc3ncnn23)n1,"[-0.392443, 0.304272, -0.279255, 0.112029, 0.109808, 0.009782, 0.162116, -0.277542, 0.406865, -0.420673, -0.48882, 0.44683, -0.57119, 0.220926, -0.356154, 0.074133, -0.451203, 0.134924, 0.134107, 0.136548, 0.196613, 0.183165, 0.150515, 0.144038, 0.149741, 0.160869]"
CCc1cccc2c(-c3cn4cc(S(N)(=O)=O)ccc4n3)c[nH]c12,"[-0.320377, -0.107628, 0.025193, -0.184392, -0.132181, -0.151413, -0.016664, -0.121496, 0.196916, -0.204505, 0.072292, 0.017229, -0.195269, 1.291188, -0.834981, -0.673916, -0.673916, -0.082337, -0.183412, 0.292226, -0.540645, -0.012954, -0.264751, 0.096252, 0.10149, 0.10149, 0.10149, 0.081318, 0.081318, 0.107404, 0.104093, 0.089681, 0.168517, 0.166346, 0.414587, 0.414587, 0.131344, 0.158766, 0.135478, 0.351629]"
COCCNC(=O)[C@@H](C)n1c(C)csc1=NC(=O)c1ccco1,"[-0.135483, -0.294412, 0.030086, -0.012898, -0.394512, 0.522272, -0.638148, 0.078439, -0.378662, -0.145544, 0.237721, -0.390393, -0.332329, 0.038472, 0.314581, -0.556401, 0.561648, -0.638618, 0.035197, -0.154002, -0.198282, 0.069327, -0.137034, 0.094547, 0.094547, 0.094547, 0.075063, 0.075063, 0.08193, 0.08193, 0.336543, 0.10889, 0.129933, 0.129933, 0.129933, 0.137475, 0.137475, 0.137475, 0.192364, 0.171951, 0.159267, 0.150111]"
[O-][N+](=O)c1c2oc(-c3ccccc3)cc(=O)c2c(O)c([N+]([O-])=O)c1O,"[-0.424172, 0.633012, -0.437306, -0.181043, 0.30173, -0.150127, 0.300028, 0.001399, -0.106816, -0.091031, -0.076392, -0.094644, -0.117464, -0.356435, 0.488176, -0.544724, -0.287373, 0.400365, -0.424386, -0.199165, 0.625296, -0.433705, -0.392557, 0.355087, -0.434737, 0.118679, 0.115415, 0.11436, 0.117592, 0.126363, 0.194283, 0.428237, 0.432054]"
Cc1c(C(=O)[O-])[nH]c2c(F)c(F)c(F)cc2c1=O,"[-0.332868, -0.045539, 0.066623, 0.66105, -0.79042, -0.75163, -0.26633, 0.119257, 0.107344, -0.102171, 0.085041, -0.100786, 0.193907, -0.127249, -0.220275, -0.085728, 0.384654, -0.645572, 0.115079, 0.115079, 0.115079, 0.34817, 0.157287]"
s1c(=NC2CC2)n(C2CC2)c(=O)cc1C(=O)OC,"[0.005913, 0.282769, -0.398706, 0.136527, -0.253518, -0.255433, -0.164251, 0.098361, -0.244379, -0.250392, 0.551626, -0.606586, -0.239196, -0.033076, 0.606401, -0.563831, -0.225277, -0.130213, 0.069058, 0.124836, 0.118268, 0.120441, 0.11561, 0.086132, 0.127662, 0.13093, 0.130876, 0.124684, 0.175397, 0.126319, 0.116076, 0.116971]"
Cc1noc(C)c1CS(=O)c1ccc(Br)cc1,"[-0.385608, 0.252491, -0.384314, -0.08659, 0.278797, -0.411685, -0.13668, -0.256273, 0.56129, -0.678913, -0.052169, -0.085861, -0.131257, 0.119845, -0.135104, -0.131257, -0.085861, 0.144712, 0.144712, 0.144712, 0.150274, 0.150274, 0.150274, 0.156145, 0.156145, 0.13183, 0.144119, 0.144119, 0.13183]"
O=C1N([C@H](Nc2ccccc2)c2ccccc2)C(=O)CC1,"[-0.565119, 0.586722, -0.283438, 0.229118, -0.485997, 0.241568, -0.220276, -0.078385, -0.156828, -0.078385, -0.220276, 0.005318, -0.133018, -0.088131, -0.103056, -0.088131, -0.133018, 0.586722, -0.565119, -0.267668, -0.267668, 0.078915, 0.287867, 0.127167, 0.105738, 0.104281, 0.105738, 0.127167, 0.111377, 0.106786, 0.108346, 0.106786, 0.111377, 0.15088, 0.15088, 0.15088, 0.15088]"
S1(=O)(=O)C[C@H](c2onc(-c3cc(C)c(F)cc3)n2)CC1,"[1.230554, -0.697788, -0.697788, -0.347358, -0.039589, 0.410981, -0.081313, -0.325671, 0.325489, -0.00445, -0.14952, 0.054026, -0.360416, 0.245154, -0.150182, -0.22261, -0.081475, -0.518557, -0.126974, -0.318598, 0.186299, 0.186299, 0.130239, 0.121499, 0.12687, 0.12687, 0.12687, 0.156986, 0.113532, 0.113012, 0.113012, 0.1773, 0.1773]"
Cn1ccc(NC(c2ccco2)c2ccc(Cl)s2)n1,"[-0.260402, 0.232593, -0.074205, -0.360305, 0.334578, -0.436263, 0.086502, 0.168754, -0.236501, -0.201336, 0.011546, -0.175241, -0.010311, -0.161421, -0.184922, 0.045122, -0.080342, 0.029088, -0.555101, 0.127265, 0.127265, 0.127265, 0.154374, 0.150341, 0.318698, 0.093611, 0.154359, 0.149532, 0.128957, 0.146674, 0.149827]"
CN(c1ccccc1)C(C[NH3+])c1nc2ccccc2o1,"[-0.239969, -0.182249, 0.174118, -0.198007, -0.084612, -0.135021, -0.084612, -0.198007, -0.033226, 0.009331, -0.419329, 0.370191, -0.466303, 0.128256, -0.151549, -0.112283, -0.086134, -0.190181, 0.171006, -0.200969, 0.110531, 0.110531, 0.110531, 0.121556, 0.107279, 0.104645, 0.107279, 0.121556, 0.146061, 0.112913, 0.112913, 0.385536, 0.385536, 0.385536, 0.131845, 0.114401, 0.114046, 0.146849]"
CC(C)(c1nc(-c2cccnn2)no1)n1cccc1,"[-0.408578, 0.234188, -0.408578, 0.354214, -0.490042, 0.286157, 0.157083, -0.080195, -0.062793, 0.082406, -0.241829, -0.242461, -0.265034, -0.062612, -0.032575, -0.097841, -0.221503, -0.221503, -0.097841, 0.141962, 0.141962, 0.141962, 0.141962, 0.141962, 0.141962, 0.151173, 0.156292, 0.130192, 0.13089, 0.134064, 0.134064, 0.13089]"
CC(C)C([NH3+])COc1cccc(Br)c1,"[-0.372789, 0.062849, -0.372789, 0.133075, -0.477927, -0.008077, -0.247305, 0.282114, -0.225337, -0.049169, -0.194412, 0.146847, -0.14598, -0.296424, 0.112704, 0.112704, 0.112704, 0.065926, 0.112704, 0.112704, 0.112704, 0.087984, 0.399578, 0.399578, 0.399578, 0.099064, 0.099064, 0.13891, 0.118498, 0.129468, 0.151447]"
Cc1cc(I)ncc1Br,"[-0.382667, 0.196742, -0.210391, 0.216721, -0.108314, -0.381957, 0.077582, -0.004184, -0.095366, 0.136998, 0.136998, 0.136998, 0.159105, 0.121736]"
O=C([O-])C(c1sccc1Br)C1CC1,"[-0.835507, 0.713351, -0.805769, -0.138719, -0.027101, 0.076882, -0.181432, -0.163778, 0.027703, -0.109371, -0.012858, -0.241095, -0.241095, 0.097387, 0.171087, 0.141892, 0.078242, 0.112545, 0.112545, 0.112545, 0.112545]"
COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C([NH3+])CC2,"[-0.12839, -0.203876, 0.184744, -0.320789, 0.097444, -0.143857, 0.141418, -0.190921, -0.118574, 0.005783, -0.234869, -0.13838, -0.009818, -0.065748, -0.235435, 0.227079, -0.597586, 0.408438, -0.648037, -0.304054, 0.059897, 0.153566, -0.465571, -0.181333, -0.156353, 0.107723, 0.107723, 0.107723, 0.130636, 0.097854, 0.097854, 0.097854, 0.09858, 0.09858, 0.09858, 0.112981, 0.136111, 0.377546, 0.377546, 0.146613, 0.092212, 0.398078, 0.398078, 0.398078, 0.098735, 0.098735, 0.093701, 0.093701]"
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)C2=O,"[-0.362886, 0.123213, -0.269352, 0.571804, -0.627154, -0.140397, 0.145089, -0.360399, -0.256242, 0.176947, 0.065104, -0.235132, -0.195135, -0.123758, -0.147968, 0.368738, -0.54036, 0.484129, -0.562921, 0.118611, 0.118611, 0.118611, 0.06837, 0.06837, 0.125188, 0.125188, 0.125188, 0.126866, 0.126866, 0.126866, 0.1229, 0.1229, 0.102315, 0.102315, 0.187517]"
Br[C@@H](C(=O)N[C@H]1Cc2c3c([nH]c2CC1)cccc3)CC,"[-0.158148, -0.044149, 0.55257, -0.700626, -0.425455, 0.164592, -0.183751, -0.114805, -0.047522, 0.162838, -0.344238, 0.156002, -0.176854, -0.178282, -0.206862, -0.13077, -0.156605, -0.145145, -0.09519, -0.323911, 0.12715, 0.351724, 0.053976, 0.0939, 0.0939, 0.362641, 0.096627, 0.096627, 0.091051, 0.091051, 0.1241, 0.103655, 0.102501, 0.107291, 0.091087, 0.091087, 0.105981, 0.105981, 0.105981]"
COc1ccc2c(c1)c(C#N)c1n2CCN=C1N(C)C,"[-0.129143, -0.250011, 0.258044, -0.218239, -0.146256, 0.093335, 0.02764, -0.266441, -0.14116, 0.357028, -0.571034, 0.049779, -0.01853, -0.05071, 0.003082, -0.473787, 0.289161, -0.117834, -0.224184, -0.224184, 0.106496, 0.106496, 0.106496, 0.132857, 0.137963, 0.143245, 0.103295, 0.103295, 0.089711, 0.089711, 0.105646, 0.105646, 0.105646, 0.105646, 0.105646, 0.105646]"
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]"
O=C([O-])c1ncn2c1C1CCCC1Nc1ccoc1-2,"[-0.787322, 0.678603, -0.850414, -0.051409, -0.54103, 0.098383, -0.01802, 0.098368, -0.066984, -0.14924, -0.11695, -0.187989, 0.143965, -0.397715, 0.106078, -0.301278, 0.041403, -0.187793, 0.122156, 0.138401, 0.090704, 0.071651, 0.080344, 0.066883, 0.072932, 0.089468, 0.08351, 0.034921, 0.335645, 0.171656, 0.131075]"
Cc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1C,"[-0.373311, 0.111753, -0.17543, -0.096302, -0.19465, 0.17962, -0.574737, 1.230602, -0.623146, -0.640139, -0.208013, 0.110914, -0.094885, 0.060309, 0.584658, -0.671764, -0.711227, -0.154783, 0.012804, -0.360039, 0.118516, 0.122148, 0.118376, 0.106517, 0.109597, 0.12087, 0.349565, 0.18798, 0.382906, 0.412538, 0.189133, 0.128657, 0.124011, 0.11695]"
CC(c1ccco1)[NH+](C)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.382057, 0.089478, 0.127604, -0.2237, -0.203407, 0.028633, -0.155241, -0.03868, -0.254356, 0.118329, -0.206154, 0.002943, -0.230482, 0.695643, -0.679687, -0.350222, 0.450897, -0.430404, -0.430404, -0.430404, -0.077825, 0.134189, 0.134189, 0.134189, 0.130375, 0.166531, 0.150537, 0.1313, 0.327817, 0.150819, 0.150819, 0.150819, 0.11885, 0.110869, 0.110869, 0.077249, 0.077249, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.125776, 0.095422, 0.095422]"
O=C1C(O)=CC(=O)C(O)=C1c1c2c([nH]c1C1(C)CC1)cccc2,"[-0.500157, 0.369116, 0.29733, -0.464155, -0.400457, 0.419848, -0.500715, 0.216715, -0.431686, -0.16377, -0.119203, -0.044602, 0.165052, -0.338015, 0.121938, 0.146981, -0.370946, -0.257057, -0.257057, -0.20402, -0.122533, -0.149252, -0.142256, 0.482814, 0.185861, 0.448246, 0.371292, 0.111369, 0.111369, 0.111369, 0.116432, 0.116432, 0.116432, 0.116432, 0.128289, 0.100974, 0.104023, 0.107562]"
CCC1N=C(S(=O)(=O)NCc2ccccc2)C=C1N,"[-0.328954, -0.095667, 0.076696, -0.515136, 0.104811, 1.211099, -0.652209, -0.652209, -0.557784, 0.011156, 0.082032, -0.143531, -0.097215, -0.102013, -0.097215, -0.143531, -0.396107, 0.334013, -0.585992, 0.107635, 0.107635, 0.107635, 0.082102, 0.082102, 0.111509, 0.324109, 0.078301, 0.078301, 0.112893, 0.109292, 0.108452, 0.109292, 0.112893, 0.162491, 0.376558, 0.376558]"
O=C([O-])C(CSc1ncccn1)CSc1ncccn1,"[-0.832719, 0.695469, -0.804151, -0.097784, -0.146774, -0.09264, 0.366822, -0.438334, 0.168122, -0.210393, 0.168122, -0.438334, -0.146774, -0.09264, 0.366822, -0.438334, 0.168122, -0.210393, 0.168122, -0.438334, 0.098088, 0.111306, 0.111306, 0.113529, 0.144288, 0.113529, 0.111306, 0.111306, 0.113529, 0.144288, 0.113529]"
O=C1C(O)=C[C@@H]2[C@@](C)(C1=C)CC[C@@H]1[C@@]2(C)CC[C@](C(=O)CO)(C)C1,"[-0.570179, 0.381179, 0.169734, -0.556565, -0.185527, -0.06083, 0.139282, -0.386162, -0.022685, -0.276326, -0.179438, -0.155711, -0.005896, 0.131094, -0.393991, -0.169886, -0.173891, 0.079068, 0.431787, -0.517435, -0.015323, -0.603711, -0.37045, -0.199071, 0.467866, 0.148029, 0.074823, 0.114693, 0.106678, 0.117732, 0.138666, 0.149257, 0.085309, 0.076039, 0.083805, 0.069656, 0.059068, 0.11574, 0.115345, 0.111236, 0.074398, 0.086718, 0.085306, 0.08319, 0.108531, 0.102325, 0.420947, 0.115061, 0.122524, 0.122488, 0.075041, 0.080462]"
COc1ccccc1S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)C1,"[-0.132898, -0.221261, 0.284594, -0.236235, -0.029536, -0.128105, -0.063258, -0.243683, 1.236849, -0.675574, -0.655184, -0.558383, 0.171177, -0.086147, -0.250563, 0.70257, -0.678137, -0.359107, 0.455596, -0.438324, -0.436539, -0.42397, -0.068868, 0.111146, 0.111019, 0.120884, 0.148762, 0.123546, 0.121475, 0.117936, 0.378331, 0.065847, 0.096046, 0.091674, 0.12353, 0.133137, 0.127097, 0.121574, 0.13129, 0.126022, 0.126509, 0.122708, 0.124162, 0.106495, 0.105799]"
CC(CO)CS(=O)(=O)Nc1ccccc1C#N,"[-0.366512, 0.076996, 0.104254, -0.627799, -0.380273, 1.270703, -0.648919, -0.648919, -0.584342, 0.231321, -0.17386, -0.047026, -0.097452, -0.087606, -0.050055, 0.332255, -0.509829, 0.109805, 0.109805, 0.109805, 0.064105, 0.056041, 0.056041, 0.439052, 0.179013, 0.179013, 0.37421, 0.142033, 0.124463, 0.127284, 0.136396]"
Cc1cc(C(=O)N2CCNCC2)c(C(C)(C)C)o1,"[-0.408867, 0.275999, -0.305512, -0.187088, 0.529163, -0.681505, -0.139846, -0.053214, -0.006232, -0.496081, -0.006232, -0.053214, 0.158138, 0.212838, -0.381298, -0.381298, -0.381298, -0.198138, 0.137228, 0.137228, 0.137228, 0.166037, 0.08548, 0.08548, 0.074698, 0.074698, 0.272224, 0.074698, 0.074698, 0.08548, 0.08548, 0.112558, 0.112558, 0.112558, 0.112558, 0.112558, 0.112558, 0.112558, 0.112558, 0.112558]"
Cc1nsc2nc(-c3ccc(Br)cc3)cn12,"[-0.429402, 0.440119, -0.490726, 0.170101, 0.217389, -0.511093, 0.142432, 0.040083, -0.106856, -0.142131, 0.112239, -0.153727, -0.142131, -0.106856, -0.150371, -0.060314, 0.165468, 0.165468, 0.165468, 0.118188, 0.134019, 0.134019, 0.118188, 0.17043]"
C1CCCC(c2noc(C3C[NH2+]CCO3)n2)CC1,"[-0.121442, -0.126177, -0.123242, -0.140096, -0.03762, 0.352262, -0.317727, -0.081197, 0.384217, 0.095211, -0.074669, -0.170425, -0.050924, 0.044713, -0.320778, -0.537421, -0.151878, -0.113531, 0.065301, 0.072186, 0.063739, 0.066437, 0.06881, 0.069792, 0.085186, 0.07682, 0.08289, 0.120586, 0.123306, 0.138062, 0.391466, 0.362456, 0.122185, 0.120503, 0.092155, 0.081976, 0.078457, 0.073491, 0.069826, 0.065094]"
O=C(OC1C(=O)CCC2=CC(=O)CC(C)C2(C)/C=C\1C)C,"[-0.61716, 0.713733, -0.285051, 0.031575, 0.480012, -0.509397, -0.252052, -0.160531, 0.160217, -0.325484, 0.54274, -0.623095, -0.301629, 0.042985, -0.358279, 0.113426, -0.385229, -0.215801, 0.102569, -0.367343, -0.511265, 0.087559, 0.133261, 0.124994, 0.111325, 0.114736, 0.13725, 0.119794, 0.128598, 0.060982, 0.116187, 0.114053, 0.109003, 0.122069, 0.124375, 0.12799, 0.107078, 0.125336, 0.125481, 0.121243, 0.175728, 0.178069, 0.15995]"
CC(=O)NC(c1ccccc1Cl)n1nc2ccccc2n1,"[-0.498166, 0.691887, -0.688392, -0.47037, 0.176495, -0.048198, -0.113222, -0.099606, -0.065577, -0.159201, 0.116354, -0.095076, 0.246971, -0.380115, 0.132071, -0.151209, -0.090987, -0.090987, -0.151209, 0.132071, -0.380115, 0.168882, 0.168882, 0.168882, 0.343772, 0.123129, 0.138338, 0.118194, 0.121303, 0.141111, 0.130427, 0.116618, 0.116618, 0.130427]"
[O-][N+](=O)c1cc(OC)c(NC2=CC(=O)CCC2)cc1,"[-0.444799, 0.600161, -0.45671, 0.059094, -0.257422, 0.183178, -0.193715, -0.134088, 0.159849, -0.325147, 0.338961, -0.429485, 0.526256, -0.690866, -0.258008, -0.09353, -0.220242, -0.168538, -0.122557, 0.14993, 0.113776, 0.113776, 0.113776, 0.35453, 0.15762, 0.11403, 0.11403, 0.082878, 0.082878, 0.119745, 0.119745, 0.149377, 0.141519]"
CC(=O)C(c1ccccc1Br)[NH+]1CC[NH2+]CC1,"[-0.48268, 0.525875, -0.499962, -0.057389, -0.016472, -0.117173, -0.08715, -0.059131, -0.13457, 0.055327, -0.071984, -0.007849, -0.082334, -0.039509, -0.187146, -0.039509, -0.082334, 0.166013, 0.166013, 0.166013, 0.175221, 0.146577, 0.120673, 0.122421, 0.135949, 0.346085, 0.133491, 0.133491, 0.138489, 0.138489, 0.375552, 0.375552, 0.138489, 0.138489, 0.133491, 0.133491]"
N#Cc1cccnc1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.521486, 0.339583, -0.002418, -0.046744, -0.115101, 0.123401, -0.323135, 0.093695, 0.503927, -0.554653, -0.375306, 0.259463, -0.178344, -0.068939, -0.114623, -0.120699, 0.76334, -0.256863, -0.256863, -0.256863, -0.189876, 0.16338, 0.149632, 0.113262, 0.336247, 0.126559, 0.123365, 0.127518, 0.158542]"
O=C(c1cccs1)N1CCCC1C(O)c1nccs1,"[-0.66303, 0.513902, -0.131309, -0.129072, -0.115214, -0.182275, 0.094695, -0.164451, -0.021958, -0.127918, -0.164718, 0.093819, 0.14648, -0.588102, 0.122633, -0.37969, 0.030342, -0.217791, 0.066516, 0.140921, 0.137014, 0.169232, 0.06588, 0.083452, 0.082931, 0.09342, 0.08305, 0.081374, 0.067224, 0.068262, 0.439849, 0.123816, 0.180714]"
Brc1cc(C2C[NH2+]CCCO2)cs1,"[-0.062705, 0.005603, -0.214631, 0.044603, 0.144556, -0.079626, -0.189497, 0.005484, -0.208996, 0.06342, -0.342783, -0.240464, 0.097703, 0.162414, 0.09523, 0.120376, 0.120604, 0.369632, 0.370089, 0.104353, 0.107389, 0.104289, 0.112087, 0.059713, 0.073333, 0.177821]"
O=C(N(C1CCCCC1)C)[C@H]([C@]1(O)CC[N@@H+](CC=C)CC1)C,"[-0.636861, 0.492263, -0.130841, 0.109698, -0.188744, -0.114836, -0.124228, -0.115547, -0.177881, -0.224207, -0.152096, 0.345848, -0.650607, -0.257942, -0.025796, -0.009622, -0.051595, -0.073915, -0.296733, -0.034788, -0.237, -0.342116, 0.063731, 0.086833, 0.076633, 0.071179, 0.069472, 0.067203, 0.06747, 0.066009, 0.069065, 0.084199, 0.07866, 0.109111, 0.107146, 0.125906, 0.098688, 0.398072, 0.111371, 0.115263, 0.101879, 0.127566, 0.330222, 0.125191, 0.117321, 0.112877, 0.14122, 0.146682, 0.10973, 0.12442, 0.109223, 0.123219, 0.122383, 0.113542, 0.126061]"
CC(C)N(C)S(=O)(=O)NC1C2CC3CC(C2)CC1C3,"[-0.387081, 0.221287, -0.393804, -0.294434, -0.209281, 1.264688, -0.651676, -0.660979, -0.585734, 0.1536, -0.071526, -0.362673, -0.011429, -0.355496, -0.012285, -0.311989, -0.159424, -0.025915, -0.161692, 0.115311, 0.127671, 0.113819, 0.058166, 0.116932, 0.114353, 0.125762, 0.131259, 0.113544, 0.103103, 0.366597, 0.054406, 0.104701, 0.134828, 0.127947, 0.077496, 0.132703, 0.127875, 0.075804, 0.132186, 0.136736, 0.086114, 0.090937, 0.059885, 0.090992, 0.096714]"
O=Cc1c2c(occ2CO)c(OC)c2c1[C@H](C)CC=C2,"[-0.505152, 0.366414, -0.129478, -0.039605, 0.068846, -0.153405, 0.003978, -0.062903, 0.122859, -0.624177, 0.149106, -0.182354, -0.133863, -0.052339, 0.033818, 0.044735, -0.360966, -0.147123, -0.084873, -0.163724, 0.053034, 0.135985, 0.06288, 0.06288, 0.437984, 0.10901, 0.10901, 0.10901, 0.060589, 0.108126, 0.108126, 0.108126, 0.089845, 0.089845, 0.100292, 0.105463]"
Cc1c(N(C)Cc2ccccc2)ccc2nc(N)nn12,"[-0.384545, 0.155655, 0.036723, -0.163049, -0.224778, -0.071554, 0.086732, -0.155148, -0.097026, -0.113586, -0.097026, -0.155148, -0.121682, -0.209361, 0.307412, -0.692358, 0.566974, -0.720738, -0.54169, 0.131935, 0.138583, 0.138583, 0.138583, 0.098325, 0.098325, 0.098325, 0.079434, 0.079434, 0.106002, 0.105829, 0.105506, 0.105829, 0.106002, 0.127201, 0.15388, 0.391208, 0.391208]"
CC(=O)NC1=NC2(O)c3ccccc3C(O)C2(O)N1,"[-0.503694, 0.702726, -0.653564, -0.478117, 0.582927, -0.714158, 0.369786, -0.628732, -0.037689, -0.111198, -0.09481, -0.093706, -0.122497, -0.010102, 0.131427, -0.596651, 0.323737, -0.606535, -0.545567, 0.164687, 0.164687, 0.164687, 0.394016, 0.440892, 0.113367, 0.110683, 0.108093, 0.113061, 0.073446, 0.432083, 0.440554, 0.366158]"
CC(C)c1nnc(N2CCC3(CC2)C(C(=O)[O-])CC(=O)N3C)s1,"[-0.352381, 0.079142, -0.352381, 0.158647, -0.303503, -0.436056, 0.267353, -0.114723, -0.005182, -0.23003, 0.216295, -0.23003, -0.005182, -0.179276, 0.712647, -0.798116, -0.8451, -0.27831, 0.552904, -0.711526, -0.161835, -0.204432, -0.041205, 0.110785, 0.110785, 0.110785, 0.07745, 0.110785, 0.110785, 0.110785, 0.085025, 0.085025, 0.113101, 0.113101, 0.113101, 0.113101, 0.085025, 0.085025, 0.097344, 0.137568, 0.137568, 0.11838, 0.11838, 0.11838]"
O=c1[nH]nc(CCNc2ccccc2)n1C1CCCC1,"[-0.711408, 0.605136, -0.26644, -0.401634, 0.300827, -0.233523, 0.043541, -0.435416, 0.237923, -0.230101, -0.086401, -0.16692, -0.086401, -0.230101, -0.219949, 0.169428, -0.185431, -0.110242, -0.110242, -0.185431, 0.388303, 0.127782, 0.127782, 0.061242, 0.061242, 0.313342, 0.119355, 0.105927, 0.103201, 0.105927, 0.119355, 0.070396, 0.082823, 0.082823, 0.06691, 0.06691, 0.06691, 0.06691, 0.082823, 0.082823]"
CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1,"[-0.364722, 0.125073, -0.280497, 0.627873, -0.596357, -0.079013, -0.346517, -0.067586, 0.431034, -0.586535, 0.684459, -0.641463, -0.129751, 0.073787, -0.14445, 0.012298, -0.20456, 0.408994, -0.560934, 0.119394, 0.119394, 0.119394, 0.074978, 0.074978, 0.118525, 0.130604, 0.130604, 0.130604, 0.143343, 0.158442, 0.149759, 0.168848]"
O=C1C2CC3C(=O)C4C5C=CC6C1C1C2C3C4C1C56,"[-0.56665, 0.497181, -0.124443, -0.137254, -0.124443, 0.497181, -0.56665, -0.152597, 0.015678, -0.156827, -0.156827, 0.015678, -0.152597, -0.033785, -0.036776, -0.036776, -0.033785, -0.034355, -0.044769, 0.112612, 0.080688, 0.080688, 0.112612, 0.110249, 0.065639, 0.11059, 0.11059, 0.065639, 0.110249, 0.061689, 0.063948, 0.063948, 0.061689, 0.057924, 0.064065]"
Cc1nonc1NCC(=O)c1oc2ccc(F)cc2c1C,"[-0.382418, 0.199246, -0.301777, 0.045034, -0.394118, 0.262791, -0.352042, -0.102439, 0.426714, -0.502317, 0.003191, -0.192105, 0.203332, -0.161526, -0.198816, 0.281043, -0.166587, -0.249765, -0.038561, 0.096651, -0.355886, 0.1507, 0.1507, 0.1507, 0.316927, 0.119577, 0.119577, 0.1529, 0.155388, 0.163165, 0.133573, 0.133573, 0.133573]"
O1c2c(c(O)cc(O)c2)N=C(c2ccc(O)cc2)C1,"[-0.239205, 0.240801, -0.058909, 0.314522, -0.547708, -0.437336, 0.391863, -0.552056, -0.422643, -0.409508, 0.214141, -0.035127, -0.089194, -0.240727, 0.350289, -0.562002, -0.240727, -0.089194, -0.001569, 0.470875, 0.16312, 0.466357, 0.163502, 0.10482, 0.140968, 0.468498, 0.140968, 0.10482, 0.09518, 0.09518]"
COc1cc(C(=O)CC2N=c3ccccc3=N2)cc(OC)c1OC,"[-0.129489, -0.219186, 0.180586, -0.237501, -0.019614, 0.501733, -0.540245, -0.311321, 0.272883, -0.476103, 0.228401, -0.164458, -0.047779, -0.047779, -0.164458, 0.228401, -0.476103, -0.237501, 0.180586, -0.219186, -0.129489, 0.036547, -0.224978, -0.141936, 0.103062, 0.103062, 0.103062, 0.136415, 0.155003, 0.155003, 0.104896, 0.135517, 0.126835, 0.126835, 0.135517, 0.136415, 0.103062, 0.103062, 0.103062, 0.10906, 0.10906, 0.10906]"
[O-][N+](=O)c1ncc(COC(=O)c2c(OC(=O)C)cccc2)n1C,"[-0.411833, 0.560559, -0.44854, 0.199023, -0.443129, -0.025227, 0.125187, -0.001913, -0.264987, 0.602391, -0.547875, -0.177194, 0.270958, -0.313515, 0.742863, -0.62462, -0.512646, -0.203989, -0.031431, -0.109922, -0.063758, 0.043681, -0.241722, 0.153875, 0.125292, 0.125292, 0.173728, 0.173728, 0.173728, 0.154506, 0.118633, 0.12345, 0.122692, 0.144239, 0.144239, 0.144239]"
CS(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1,"[-0.477567, 0.64774, -0.723509, -0.106985, -0.013812, -0.21863, 0.416443, -0.293204, 0.278359, -0.204976, -0.113821, 0.06771, -0.117854, 0.112831, -0.104494, -0.259371, -0.441292, 0.102228, 0.179066, 0.179066, 0.179066, 0.138595, 0.171329, 0.144196, 0.152632, 0.178511, 0.127744]"
BrC1=C([C@H](O)CCC)C(=O)O/C1=C\Br,"[0.023898, 0.028956, -0.163348, 0.258553, -0.613149, -0.200029, -0.064067, -0.321081, 0.588225, -0.523563, -0.278504, 0.18477, -0.164646, -0.019354, 0.053739, 0.418462, 0.084037, 0.084037, 0.064249, 0.064249, 0.098779, 0.098779, 0.098779, 0.198232]"
COc1ccc(OC)c2nc(CC(C)C#N)ccc12,"[-0.12998, -0.226846, 0.199783, -0.226781, -0.203162, 0.161448, -0.251524, -0.12652, 0.131701, -0.460449, 0.288494, -0.233856, 0.043087, -0.356762, 0.355287, -0.553095, -0.194642, -0.046017, -0.068009, 0.105608, 0.105608, 0.105608, 0.136418, 0.136731, 0.106529, 0.106529, 0.106529, 0.112208, 0.112208, 0.125741, 0.125283, 0.125283, 0.125283, 0.142096, 0.120182]"
Cn1c(=O)c2ccccc2n2c(SCc3ncno3)nnc12,"[-0.204508, -0.107279, 0.510748, -0.606443, -0.138907, -0.060939, -0.10009, -0.028344, -0.173875, 0.198112, -0.120851, 0.216657, 0.002153, -0.263467, 0.447766, -0.484689, 0.193003, -0.268504, -0.084423, -0.322265, -0.416814, 0.373126, 0.128309, 0.136081, 0.129606, 0.124612, 0.128379, 0.126422, 0.132303, 0.176465, 0.174963, 0.182696]"
Cl/C(=C/Cl)C(C(=O)OCC)(C(=O)OCC)C,"[-0.101329, 0.077934, -0.105566, -0.043587, -0.100549, 0.60742, -0.574336, -0.28084, 0.129334, -0.374194, 0.598245, -0.594783, -0.253789, 0.120261, -0.363117, -0.363138, 0.18084, 0.084207, 0.07189, 0.116578, 0.116141, 0.128026, 0.078894, 0.078091, 0.12159, 0.119401, 0.12017, 0.131877, 0.13932, 0.135007]"
Fc1ccc(-c2oc([C@]3(C)ON=C(c4cnccc4)C3)nn2)cc1,"[-0.160889, 0.318141, -0.223766, -0.064443, -0.04494, 0.366195, -0.194985, 0.302964, 0.264486, -0.42039, -0.185296, -0.25291, 0.20104, -0.013274, 0.090928, -0.412342, 0.11026, -0.13677, -0.065624, -0.284668, -0.316611, -0.359498, -0.064443, -0.223766, 0.160385, 0.130857, 0.144375, 0.144375, 0.144375, 0.091681, 0.096571, 0.134917, 0.142404, 0.144709, 0.144709, 0.130857, 0.160385]"
Cc1cc(C)c(N2CC[NH2+]CC2)c2c1NCC(C)O2,"[-0.357902, 0.070202, -0.268962, 0.075943, -0.360835, -0.008579, -0.195316, -0.069271, -0.024487, -0.177456, -0.024487, -0.069271, 0.087732, 0.040397, -0.435013, -0.054014, 0.225105, -0.398497, -0.243082, 0.118878, 0.118878, 0.118878, 0.110272, 0.112802, 0.112802, 0.112802, 0.084449, 0.084449, 0.10693, 0.10693, 0.364097, 0.364097, 0.10693, 0.10693, 0.084449, 0.084449, 0.301512, 0.086089, 0.086089, 0.045814, 0.123089, 0.123089, 0.123089]"
CN1C(=O)N(C)C(NC(=O)NC(C)(C)O)C1NC(=O)NC(C)(C)O,"[-0.192063, -0.234624, 0.599571, -0.69527, -0.234624, -0.192063, 0.196187, -0.521566, 0.7125, -0.683111, -0.571049, 0.590624, -0.457337, -0.457337, -0.691221, 0.196187, -0.521566, 0.7125, -0.683111, -0.571049, 0.590624, -0.457337, -0.457337, -0.691221, 0.108934, 0.108934, 0.108934, 0.108934, 0.108934, 0.108934, 0.087112, 0.360712, 0.378586, 0.132856, 0.132856, 0.132856, 0.132856, 0.132856, 0.132856, 0.406499, 0.087112, 0.360712, 0.378586, 0.132856, 0.132856, 0.132856, 0.132856, 0.132856, 0.132856, 0.406499]"
O=C1O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]2[C@@H]1CNN(C)C,"[-0.585714, 0.63966, -0.325316, 0.147196, 0.013163, -0.367163, 0.289242, -0.420184, -0.197565, -0.090699, -0.218268, 0.125765, -0.378576, -0.169439, -0.138782, -0.037301, -0.175621, -0.023362, -0.409026, -0.079525, -0.252225, -0.252225, 0.078084, 0.096741, 0.129352, 0.129352, 0.129352, 0.091228, 0.091228, 0.075854, 0.075854, 0.091571, 0.113665, 0.113665, 0.113665, 0.079634, 0.079634, 0.080959, 0.080959, 0.089975, 0.133351, 0.0781, 0.0781, 0.238893, 0.106125, 0.106125, 0.106125, 0.106125, 0.106125, 0.106125]"
S(C1=N[C@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)C(C)C,"[-0.109641, 0.249817, -0.460474, 0.034351, 0.581363, -0.545164, -0.24521, -0.131704, -0.155768, 0.540609, -0.541121, -0.239673, 0.183348, -0.167679, -0.081058, -0.099447, -0.078862, -0.172644, 0.547879, -0.509164, -0.193771, 0.130754, -0.376289, -0.360913, 0.116385, 0.115085, 0.12438, 0.114514, 0.161945, 0.123536, 0.115778, 0.112949, 0.111813, 0.134552, 0.175477, 0.073518, 0.122552, 0.11638, 0.119656, 0.116611, 0.119845, 0.125484]"
O=C(NCCO)c1ccc(-c2c(Cl)cccc2Cl)o1,"[-0.683664, 0.513816, -0.384075, 0.005424, 0.102411, -0.64128, 0.057664, -0.168194, -0.22351, 0.213025, -0.10453, 0.142969, -0.108899, -0.170934, -0.040105, -0.170934, 0.142969, -0.108899, -0.19337, 0.340796, 0.07627, 0.07627, 0.059231, 0.059231, 0.446342, 0.174483, 0.169515, 0.143493, 0.130992, 0.143493]"
CC(C)(C)C(=O)CC1=NC(=O)C(=Cc2c(F)cccc2F)S1,"[-0.382474, 0.159119, -0.382474, -0.382474, 0.494021, -0.519205, -0.354556, 0.359023, -0.531462, 0.593827, -0.546189, -0.10468, -0.015995, -0.156102, 0.283015, -0.149214, -0.255283, -0.020639, -0.255283, 0.283015, -0.149214, -0.017861, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.119282, 0.187121, 0.187121, 0.158734, 0.158209, 0.128158, 0.158209]"
CCC1(c2cc(C)c(O)c(N)c2)COC(C)C[NH2+]1,"[-0.314457, -0.165044, 0.177332, 0.009231, -0.231638, 0.044675, -0.36054, 0.141305, -0.515579, 0.192395, -0.720164, -0.273312, -0.024763, -0.334176, 0.220608, -0.397537, -0.080932, -0.234743, 0.106219, 0.106219, 0.106219, 0.094506, 0.094506, 0.113243, 0.123598, 0.123598, 0.123598, 0.43516, 0.351433, 0.351433, 0.142711, 0.096938, 0.096938, 0.056087, 0.126007, 0.126007, 0.126007, 0.126014, 0.126014, 0.35744, 0.35744]"
NC(=O)C1(Oc2cccc(Cl)c2Cl)CCCC1,"[-0.677906, 0.570023, -0.694889, 0.202361, -0.33101, 0.223607, -0.189227, -0.057218, -0.164624, 0.107393, -0.115439, -0.025772, -0.05448, -0.221714, -0.111606, -0.116582, -0.204464, 0.369828, 0.390207, 0.143824, 0.123112, 0.140671, 0.096086, 0.106307, 0.067385, 0.080327, 0.076308, 0.072366, 0.090318, 0.104809]"
Fc1ccc(CNC(=O)c2nc(C([NH+](C)C)C)[nH]c(=O)c2O)cc1,"[-0.172849, 0.294785, -0.23172, -0.102736, 0.046685, 0.001405, -0.378214, 0.548395, -0.666752, 0.02525, -0.452721, 0.335259, 0.054947, 0.048782, -0.251277, -0.245517, -0.400328, -0.367694, 0.504978, -0.622819, 0.11855, -0.437314, -0.115135, -0.234297, 0.148073, 0.115153, 0.085231, 0.09087, 0.344308, 0.140328, 0.333015, 0.151165, 0.143439, 0.154122, 0.159693, 0.146567, 0.147863, 0.150581, 0.149164, 0.140822, 0.382638, 0.451764, 0.118248, 0.14729]"
Cc1ccc(S(=O)(=O)N(C)c2cncc(C(=O)NC3CC3)c2)cc1,"[-0.389533, 0.202683, -0.152199, -0.070531, -0.135713, 1.143582, -0.603073, -0.624561, -0.283527, -0.210782, 0.154824, 0.025717, -0.384529, 0.065591, -0.070351, 0.555251, -0.683919, -0.411518, 0.152817, -0.26181, -0.263523, -0.1297, -0.064709, -0.14821, 0.130344, 0.130344, 0.130344, 0.132721, 0.131409, 0.119928, 0.119928, 0.119928, 0.1123, 0.113139, 0.362846, 0.079654, 0.123765, 0.123765, 0.123765, 0.123765, 0.14565, 0.131409, 0.132721]"
Clc1c(Cl)ccc([C@]23[C@H](COC4CCC4)[C@H]2C[NH2+]C3)c1,"[-0.110034, 0.095117, 0.084754, -0.114038, -0.130785, -0.127905, 0.07093, 0.034524, -0.122069, 0.054436, -0.359223, 0.211287, -0.217552, -0.120281, -0.204178, -0.118576, -0.003199, -0.189976, -0.040454, -0.190136, 0.140451, 0.125319, 0.107263, 0.062753, 0.060759, 0.033545, 0.093893, 0.084695, 0.073612, 0.07353, 0.089572, 0.084528, 0.121906, 0.105087, 0.114854, 0.361125, 0.381357, 0.112942, 0.120075, 0.150093]"
Cc1cccc2c1-c1ccc(OCC[NH+](C)C)cc1C2[NH3+],"[-0.370474, 0.128747, -0.163974, -0.09717, -0.153595, -0.013314, -0.044582, -0.004991, -0.0997, -0.240565, 0.264809, -0.257668, 0.030789, -0.075072, 0.081079, -0.24435, -0.24435, -0.25482, 0.013243, 0.134518, -0.452507, 0.121979, 0.121979, 0.121979, 0.109514, 0.107293, 0.126166, 0.110391, 0.13728, 0.09199, 0.09199, 0.123063, 0.123063, 0.337592, 0.145083, 0.145083, 0.145083, 0.145083, 0.145083, 0.145083, 0.159213, 0.120083, 0.396624, 0.396624, 0.396624]"
S(=O)(=O)(N(NC(=O)c1ccccc1)C)c1ccc(C)cc1,"[1.120706, -0.629236, -0.629236, -0.150777, -0.344156, 0.553872, -0.627833, -0.046383, -0.113988, -0.088913, -0.094139, -0.088913, -0.113988, -0.23613, -0.137949, -0.060375, -0.150016, 0.206934, -0.391592, -0.150016, -0.060375, 0.346921, 0.115042, 0.114549, 0.112398, 0.114549, 0.115042, 0.131709, 0.131709, 0.131709, 0.127836, 0.134377, 0.131482, 0.131482, 0.131482, 0.134377, 0.127836]"
S1[C@H](c2cnccc2)n2c(c(CO)c(CO)c2)C1,"[-0.152999, 0.079877, 0.001436, 0.059224, -0.422187, 0.10728, -0.132788, -0.072474, -0.03546, 0.082413, -0.143426, 0.125118, -0.632407, -0.066959, 0.125079, -0.631304, -0.160373, -0.173409, 0.106573, 0.107416, 0.094165, 0.130617, 0.126444, 0.053948, 0.053948, 0.444738, 0.052386, 0.052386, 0.43585, 0.131822, 0.126533, 0.126533]"
N#Cc1ccc(-c2noc(CC3OCCc4ccccc43)n2)nc1,"[-0.478773, 0.317572, 0.007995, -0.03694, -0.146551, 0.197974, 0.293161, -0.301493, -0.072727, 0.483614, -0.32726, 0.185064, -0.352847, 0.072295, -0.211491, 0.075455, -0.151113, -0.104134, -0.105279, -0.138364, -0.026935, -0.539217, -0.374727, 0.100792, 0.168164, 0.165979, 0.160434, 0.160434, 0.066932, 0.068944, 0.068944, 0.100666, 0.100666, 0.110251, 0.10743, 0.107247, 0.113833, 0.134008]"
Cc1c(C(O)c2ccccc2)n(COCCO)c(=O)[nH]c1=O,"[-0.334338, -0.125428, 0.110588, 0.142635, -0.539898, 0.029094, -0.138697, -0.088853, -0.10166, -0.088853, -0.138697, -0.216594, 0.129342, -0.339233, 0.024949, 0.08533, -0.605596, 0.672697, -0.666295, -0.472522, 0.578312, -0.640858, 0.122424, 0.122424, 0.122424, 0.089115, 0.43573, 0.118819, 0.110643, 0.10881, 0.110643, 0.118819, 0.094117, 0.094117, 0.079847, 0.079847, 0.076103, 0.076103, 0.359115, 0.405478]"
COc1ccc2c(c1)C(O)(CC[NH3+])C1(CCCC1)CC2,"[-0.127485, -0.259335, 0.256364, -0.245615, -0.127933, 0.040093, -0.025577, -0.261079, 0.267044, -0.607113, -0.239366, 0.078953, -0.44474, 0.059366, -0.175736, -0.113212, -0.113212, -0.175736, -0.166295, -0.157598, 0.104555, 0.104555, 0.104555, 0.125734, 0.114302, 0.121824, 0.41666, 0.103992, 0.103992, 0.084976, 0.084976, 0.394605, 0.394605, 0.394605, 0.075316, 0.075316, 0.064325, 0.064325, 0.064325, 0.064325, 0.075316, 0.075316, 0.079125, 0.079125, 0.08373, 0.08373]"
O=S(=O)(C=Cc1ccccc1)N1CCCn2ncnc21,"[-0.632684, 1.236255, -0.632684, -0.353, 0.041914, 0.074547, -0.12284, -0.096261, -0.078639, -0.096261, -0.12284, -0.337654, -0.002095, -0.170234, -0.034691, 0.072836, -0.443629, 0.186685, -0.601041, 0.406055, 0.212124, 0.1422, 0.122472, 0.116151, 0.115141, 0.116151, 0.122472, 0.096297, 0.096297, 0.113415, 0.113415, 0.098944, 0.098944, 0.142237]"
Cc1ccnc2ccc(OC(C)(C)C(=O)[O-])c(Br)c12,"[-0.38807, 0.189531, -0.213364, 0.132091, -0.464774, 0.211296, -0.142472, -0.16054, 0.226341, -0.346041, 0.267456, -0.415164, -0.415164, 0.655311, -0.798318, -0.815352, -0.028518, -0.06943, -0.053347, 0.125972, 0.125972, 0.125972, 0.133283, 0.093747, 0.123658, 0.14581, 0.125686, 0.125686, 0.125686, 0.125686, 0.125686, 0.125686]"
CNc1ncc(C[NH+](C)CC2(c3ccc(C)cn3)CC[NH2+]CC2)cn1,"[-0.15508, -0.336729, 0.538286, -0.540739, 0.132876, -0.094965, -0.082833, 0.043969, -0.249463, -0.109268, 0.066282, 0.185844, -0.177284, -0.097343, 0.121856, -0.376408, 0.031798, -0.394306, -0.234891, 0.01171, -0.204678, 0.014899, -0.224336, 0.128119, -0.505949, 0.103781, 0.097644, 0.099773, 0.363565, 0.11221, 0.139297, 0.14332, 0.27909, 0.160316, 0.141602, 0.151693, 0.120916, 0.130028, 0.144386, 0.123991, 0.125831, 0.123341, 0.126164, 0.093508, 0.123501, 0.120897, 0.096138, 0.104903, 0.387584, 0.373345, 0.105887, 0.098764, 0.107103, 0.099135, 0.110918]"
O=C1COc2ccc(S(=O)(=O)NC3CC3)c3c2N1CCC3,"[-0.645075, 0.522731, -0.081216, -0.216551, 0.205927, -0.194258, -0.073625, -0.199683, 1.228785, -0.661759, -0.639311, -0.579602, 0.153922, -0.275059, -0.248324, 0.079333, 0.021575, -0.137963, -0.01281, -0.146385, -0.174763, 0.13838, 0.126647, 0.158171, 0.128202, 0.362395, 0.074891, 0.118023, 0.125029, 0.128636, 0.120919, 0.09577, 0.090127, 0.104654, 0.090744, 0.107454, 0.10407]"
CC(=O)OC(C(=O)[O-])C(OC(C)=O)c1nc2ccccc2s1,"[-0.509454, 0.729605, -0.630585, -0.311485, 0.016885, 0.664048, -0.763606, -0.79595, 0.104994, -0.315389, 0.725728, -0.510635, -0.592675, 0.157635, -0.426594, 0.185633, -0.155213, -0.094399, -0.088324, -0.128783, -0.012308, 0.02525, 0.17175, 0.17175, 0.17175, 0.10992, 0.098862, 0.17175, 0.17175, 0.17175, 0.130549, 0.112241, 0.114893, 0.128654]"
COCC(C)[NH+](C)C(c1cccc(C)c1)C(C)[NH3+],"[-0.134242, -0.28333, -0.003438, 0.122599, -0.396312, -0.015648, -0.258123, -0.013861, 0.024256, -0.163228, -0.075375, -0.150782, 0.171283, -0.379239, -0.194541, 0.181317, -0.419576, -0.470885, 0.096701, 0.096701, 0.096701, 0.082896, 0.082896, 0.102233, 0.13021, 0.13021, 0.13021, 0.288764, 0.158499, 0.158499, 0.158499, 0.13672, 0.134146, 0.111522, 0.115645, 0.122715, 0.122715, 0.122715, 0.133699, 0.10318, 0.145884, 0.145884, 0.145884, 0.4018, 0.4018, 0.4018]"
O=c1[nH]c2n(c3c1cccc3)c1c(cccc1)c2CCO,"[-0.675576, 0.568789, -0.384607, 0.227067, -0.106391, 0.196476, -0.157611, -0.063362, -0.125039, -0.041461, -0.193316, 0.112296, -0.018301, -0.14054, -0.123136, -0.114595, -0.191163, -0.138639, -0.176873, 0.133394, -0.651639, 0.376818, 0.112381, 0.120141, 0.121902, 0.139215, 0.110292, 0.105215, 0.105944, 0.13313, 0.099617, 0.094407, 0.063739, 0.044863, 0.436563]"
CC1=CC(C)(C)Nc2c(C(=O)N3CCc4ccccc4C3)cc(C)cc21,"[-0.368072, 0.113063, -0.255087, 0.363854, -0.408948, -0.417364, -0.405009, 0.188082, -0.183366, 0.519739, -0.663619, -0.14271, -0.031051, -0.187454, 0.059414, -0.154825, -0.10766, -0.107074, -0.150147, 0.022823, -0.057812, -0.17331, 0.116398, -0.367068, -0.18847, -0.052035, 0.120219, 0.117619, 0.117096, 0.120504, 0.118491, 0.122549, 0.112178, 0.116617, 0.118145, 0.116244, 0.296072, 0.086202, 0.089418, 0.091039, 0.104689, 0.112734, 0.106983, 0.105168, 0.114326, 0.089921, 0.098587, 0.113543, 0.114325, 0.109687, 0.114341, 0.111012]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1nnc2n1ncnc2O,"[-0.34867, 0.123971, 0.064863, -0.615618, 0.123971, -0.604465, 0.168598, -0.608226, 0.069525, 0.191203, -0.279213, -0.312626, 0.102298, 0.131422, -0.320571, 0.246981, -0.497084, 0.481576, -0.464705, 0.06511, 0.053059, 0.053059, 0.438835, 0.06511, 0.446793, 0.073877, 0.425356, 0.091628, 0.141024, 0.492919]"
CC1(C)[C@H]2CC[C@]1(C(N)=O)c1nc3ccccc3nc12,"[-0.388994, 0.197198, -0.388994, -0.112142, -0.146637, -0.162548, -0.104407, 0.632882, -0.662211, -0.700695, 0.165332, -0.347431, 0.158366, -0.16332, -0.081966, -0.081966, -0.161865, 0.165367, -0.422104, 0.202687, 0.11906, 0.11906, 0.11906, 0.11906, 0.11906, 0.11906, 0.109705, 0.093327, 0.093327, 0.099024, 0.099024, 0.356422, 0.356422, 0.123963, 0.116957, 0.116957, 0.123963]"
Cc1nc2cc(C(=O)N3CC(C)CSc4ccccc43)cnc2[nH]1,"[-0.443051, 0.479, -0.603148, 0.12749, -0.11939, -0.106091, 0.51415, -0.667828, -0.18755, -0.064061, 0.062356, -0.355997, -0.157954, -0.143542, -0.001888, -0.124747, -0.086154, -0.088802, -0.159102, 0.132752, 0.080764, -0.447403, 0.305848, -0.372028, 0.156014, 0.156014, 0.156014, 0.156343, 0.088613, 0.088613, 0.06662, 0.115197, 0.115197, 0.115197, 0.111424, 0.111424, 0.120801, 0.118194, 0.114357, 0.141496, 0.101241, 0.393614]"
CCc1cn(CC([NH2+]CC(C)(C)C)C(=O)[O-])c(=O)[nH]c1=O,"[-0.326133, -0.084462, -0.144708, 0.035121, -0.115751, -0.080473, -0.01104, -0.190788, -0.091433, 0.247323, -0.391692, -0.391692, -0.391692, 0.672379, -0.776336, -0.774069, 0.638171, -0.615049, -0.466031, 0.568382, -0.655694, 0.104578, 0.104578, 0.104578, 0.081898, 0.081898, 0.162774, 0.125058, 0.125058, 0.152755, 0.324428, 0.324428, 0.108097, 0.108097, 0.115291, 0.115291, 0.115291, 0.115291, 0.115291, 0.115291, 0.115291, 0.115291, 0.115291, 0.399814]"
CC(=O)c1c[nH]c2c(Cl)cc(Cl)cc2c1=O,"[-0.461299, 0.574419, -0.627728, -0.279631, 0.160586, -0.236521, 0.141178, 0.080432, -0.077798, -0.19134, 0.169923, -0.113514, -0.156339, -0.074798, 0.427231, -0.59697, 0.148734, 0.148734, 0.148734, 0.138155, 0.365666, 0.176141, 0.136004]"
CC(=O)c1c(F)cccc1-n1nc(C)c(Cl)c1C,"[-0.499838, 0.568799, -0.538731, -0.245992, 0.300543, -0.140601, -0.231261, -0.021161, -0.18558, 0.16853, 0.077335, -0.446559, 0.21934, -0.381999, -0.099374, -0.069629, 0.14976, -0.390364, 0.164306, 0.164306, 0.164306, 0.162051, 0.133393, 0.13815, 0.136273, 0.136273, 0.136273, 0.143816, 0.143816, 0.143816]"
COCc1nsc2cccc(Br)c12,"[-0.132561, -0.290554, -0.009246, 0.2425, -0.44959, 0.151856, 0.02385, -0.135879, -0.0464, -0.154069, 0.09397, -0.093186, -0.075494, 0.098503, 0.098503, 0.098503, 0.087885, 0.087885, 0.142739, 0.125474, 0.135312]"
Cc1c(C(C)O)oc2ccc(C3=CC(=O)OC3)cc12,"[-0.336739, -0.005518, 0.099941, 0.259721, -0.408541, -0.645865, -0.199218, 0.215072, -0.192972, -0.109969, 0.018457, 0.123267, -0.359225, 0.642125, -0.660258, -0.328683, -0.0006, -0.139501, -0.049338, 0.122031, 0.122031, 0.122031, 0.042701, 0.126582, 0.126582, 0.126582, 0.438232, 0.148629, 0.12767, 0.190035, 0.126589, 0.126589, 0.131561]"
Cn1cc(NC2CCc3c(O)cccc32)ccc1=O,"[-0.231655, 0.017195, -0.106891, 0.148709, -0.491141, 0.1374, -0.177463, -0.135657, -0.062687, 0.2793, -0.567004, -0.262806, -0.086061, -0.186699, 0.020932, -0.091604, -0.263234, 0.485587, -0.751413, 0.125564, 0.125564, 0.125564, 0.154734, 0.303854, 0.05462, 0.082644, 0.082644, 0.081272, 0.081272, 0.472067, 0.135705, 0.10767, 0.102458, 0.14144, 0.148118]"
CC1OCCC1[NH2+]C(C)(C)C(=O)NCC1CCCC1,"[-0.406918, 0.202571, -0.378643, 0.081622, -0.225388, 0.084167, -0.28793, 0.247688, -0.428357, -0.428548, 0.507496, -0.665723, -0.370112, -0.028639, 0.017804, -0.155885, -0.114225, -0.112945, -0.160625, 0.121949, 0.126727, 0.126825, 0.076146, 0.053222, 0.073025, 0.126477, 0.110552, 0.106849, 0.355157, 0.350439, 0.1501, 0.151263, 0.148367, 0.157304, 0.146826, 0.148258, 0.338175, 0.081294, 0.070846, 0.059746, 0.072767, 0.074414, 0.062136, 0.061318, 0.063405, 0.061663, 0.075324, 0.072017]"
O=C(c1ccccc1)C[N+]1(CC(O)c2ccccc2)CCOCC1,"[-0.50204, 0.466124, -0.054059, -0.09291, -0.103701, -0.055748, -0.100194, -0.087858, -0.239885, 0.198444, -0.153459, 0.190791, -0.601436, 0.032626, -0.146733, -0.095851, -0.103319, -0.09759, -0.136234, -0.104675, 0.03628, -0.330047, 0.034946, -0.121149, 0.131112, 0.118299, 0.112059, 0.118746, 0.110228, 0.187644, 0.186682, 0.142415, 0.139816, 0.049862, 0.445493, 0.118974, 0.108261, 0.107135, 0.109612, 0.108884, 0.127127, 0.117332, 0.101855, 0.07264, 0.105759, 0.076858, 0.118492, 0.152394]"
Cc1cc2c(c(C)c1Br)N(C)C(=O)CC(C)O2,"[-0.370395, 0.140615, -0.259138, 0.196122, 0.003342, 0.067753, -0.369242, -0.022123, -0.109384, -0.125624, -0.210914, 0.564296, -0.674659, -0.352234, 0.280824, -0.405108, -0.339325, 0.123913, 0.123913, 0.123913, 0.149849, 0.127764, 0.127764, 0.127764, 0.121001, 0.121001, 0.121001, 0.142313, 0.142313, 0.056415, 0.125424, 0.125424, 0.125424]"
S=C(Nc1n[nH]c2nnc(-c3occc3)cc12)NCC,"[-0.740625, 0.468473, -0.369038, 0.301829, -0.347501, -0.165215, 0.277958, -0.294655, -0.216044, 0.115841, 0.134776, -0.158322, 0.034748, -0.197724, -0.215911, -0.102497, -0.105768, -0.330292, 0.083733, -0.356333, 0.364492, 0.38321, 0.131871, 0.153365, 0.149074, 0.161874, 0.356159, 0.064809, 0.064809, 0.117634, 0.117634, 0.117634]"
CN(CC(F)(F)C(F)(F)F)C(=O)c1ccccc1Cn1cncn1,"[-0.236554, -0.08933, -0.195138, 0.356139, -0.186711, -0.186711, 0.634177, -0.218036, -0.218036, -0.218036, 0.483436, -0.606478, -0.086798, -0.109094, -0.08703, -0.078817, -0.132764, 0.051623, -0.105267, 0.164796, 0.118678, -0.518742, 0.172585, -0.404372, 0.123785, 0.123785, 0.123785, 0.157343, 0.157343, 0.124134, 0.117542, 0.113248, 0.115607, 0.125701, 0.125701, 0.143229, 0.145277]"
CCC([NH3+])(CC)Cn1nnc2cc3c(cc12)OCCO3,"[-0.325375, -0.173473, 0.271375, -0.499085, -0.173473, -0.325375, -0.164477, 0.121202, -0.160811, -0.356815, 0.126699, -0.248555, 0.150351, 0.177028, -0.276435, 0.068369, -0.24867, 0.018639, 0.019204, -0.257363, 0.109541, 0.109541, 0.109541, 0.096619, 0.096619, 0.400652, 0.400652, 0.400652, 0.096619, 0.096619, 0.109541, 0.109541, 0.109541, 0.142846, 0.142846, 0.166702, 0.169647, 0.097329, 0.097329, 0.097329, 0.097329]"
O=C1C2Nc3ccccc3N=C2OC1c1ccncc1,"[-0.429495, 0.437877, -0.058384, -0.41298, 0.151503, -0.20438, -0.095949, -0.134727, -0.163648, 0.138792, -0.53294, 0.412199, -0.254649, 0.035178, 0.108601, -0.187196, 0.114146, -0.435858, 0.114146, -0.187196, 0.15285, 0.337304, 0.132135, 0.107944, 0.107592, 0.119195, 0.160156, 0.135422, 0.09847, 0.09847, 0.135422]"
CC(C)(CC(=O)[O-])CC(=O)c1csc2ccccc12,"[-0.394647, 0.279057, -0.394647, -0.336204, 0.748938, -0.83528, -0.854259, -0.324862, 0.516101, -0.561661, -0.096531, -0.165168, 0.055403, 0.007578, -0.135636, -0.092831, -0.101861, -0.134648, 0.032649, 0.112228, 0.112228, 0.112228, 0.112228, 0.112228, 0.112228, 0.109552, 0.109552, 0.120946, 0.120946, 0.185905, 0.127779, 0.113281, 0.112368, 0.11481]"
Cc1nn(C(=O)C2CCCO2)c(C)c1Br,"[-0.390952, 0.267975, -0.425595, -0.003626, 0.497565, -0.515841, 0.081817, -0.178683, -0.147938, 0.071471, -0.338943, 0.194309, -0.400778, -0.137307, -0.049944, 0.141976, 0.141976, 0.141976, 0.090102, 0.103427, 0.103427, 0.092155, 0.092155, 0.06263, 0.06263, 0.148006, 0.148006, 0.148006]"
o1c(/C=C(/C=N/N2CCN(c3ccccc3)CC2)C)ccc1,"[-0.18916, 0.238105, -0.285702, 0.139724, 0.018837, -0.328768, -0.046563, -0.077905, -0.051608, -0.202503, 0.181301, -0.211199, -0.075656, -0.140814, -0.075656, -0.211199, -0.051608, -0.077905, -0.36369, -0.242786, -0.20294, 0.020651, 0.126894, 0.095943, 0.087867, 0.087867, 0.085353, 0.085353, 0.117985, 0.104015, 0.100197, 0.104015, 0.117985, 0.085353, 0.085353, 0.087867, 0.087867, 0.117807, 0.117807, 0.117807, 0.147634, 0.148551, 0.127521]"
O=C(CCS(=O)(=O)c1ccccc1)c1cccs1,"[-0.541409, 0.506016, -0.234889, -0.299222, 1.140326, -0.671364, -0.671364, -0.126375, -0.078739, -0.08643, -0.061394, -0.08643, -0.078739, -0.154454, -0.086352, -0.115615, -0.149598, 0.107956, 0.139326, 0.139326, 0.162254, 0.162254, 0.129107, 0.125602, 0.122439, 0.125602, 0.129107, 0.136617, 0.139313, 0.177126]"
[NH3+]Cc1ncccc1Cn1nc2n(c1=O)CCCC2,"[-0.41872, -0.023664, 0.186996, -0.393625, 0.094865, -0.145523, -0.072165, -0.013531, -0.064739, -0.056391, -0.460352, 0.332666, -0.189376, 0.541008, -0.623191, 0.002805, -0.151531, -0.11374, -0.209724, 0.392303, 0.392303, 0.392303, 0.117, 0.117, 0.093127, 0.13169, 0.123049, 0.114699, 0.114699, 0.090292, 0.090292, 0.094132, 0.094132, 0.087448, 0.087448, 0.123008, 0.123008]"
C[NH+](C)CC(=O)N1CCC2(CC1)C(=O)NC2c1ccccc1,"[-0.245171, 0.096998, -0.245171, -0.195633, 0.501319, -0.65264, -0.13608, -0.017565, -0.190454, -0.000619, -0.190454, -0.017565, 0.540547, -0.653977, -0.430409, 0.07726, 0.047575, -0.142539, -0.093277, -0.106317, -0.093277, -0.142539, 0.144715, 0.144715, 0.144715, 0.331337, 0.144715, 0.144715, 0.144715, 0.16983, 0.16983, 0.087871, 0.087871, 0.102602, 0.102602, 0.102602, 0.102602, 0.087871, 0.087871, 0.372021, 0.072859, 0.110166, 0.108203, 0.10719, 0.108203, 0.110166]"
Clc1cc2c(cc1)Cn1c(ccc1)C(N1CC[NH+](C)CC1)=N2,"[-0.153511, 0.166858, -0.252173, 0.215468, -0.021752, -0.114767, -0.188054, -0.058268, 0.018854, -0.005101, -0.206741, -0.218831, -0.083194, 0.310108, -0.152858, -0.057615, -0.065791, 0.041166, -0.249592, -0.06305, -0.044513, -0.529638, 0.141924, 0.123489, 0.133182, 0.096628, 0.120084, 0.139824, 0.135957, 0.139309, 0.080115, 0.114711, 0.132338, 0.132852, 0.345303, 0.141872, 0.145709, 0.142564, 0.124721, 0.140084, 0.100227, 0.082098]"
COC(=O)C1([NH3+])CCOc2ccc3ccccc3c21,"[-0.131147, -0.216177, 0.534403, -0.544732, 0.163303, -0.484531, -0.252583, 0.079818, -0.263598, 0.255858, -0.201166, -0.0988, 0.045587, -0.129129, -0.114698, -0.070582, -0.170302, 0.052512, -0.198711, 0.12206, 0.12206, 0.12206, 0.404298, 0.404298, 0.404298, 0.145666, 0.145666, 0.083688, 0.083688, 0.140698, 0.120421, 0.117355, 0.113207, 0.113418, 0.101796]"
O=C1O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@H]2C1=C)C(=O)C=C3CO,"[-0.609838, 0.603588, -0.297025, 0.161498, -0.111308, -0.17971, 0.22496, -0.394314, -0.270649, 0.262661, -0.616864, -0.152865, -0.028803, -0.239661, 0.477493, -0.600234, -0.305213, 0.144717, 0.074759, -0.620631, 0.071928, 0.114186, 0.130407, 0.130407, 0.130407, 0.112357, 0.112357, 0.055989, 0.438954, 0.121347, 0.15126, 0.15126, 0.149985, 0.082578, 0.082578, 0.441436]"
O=C(OC)[C@]1(Cc2ccccc2)C(=O)c2c(c(C)ccc2C)C1,"[-0.583346, 0.594594, -0.24151, -0.129514, -0.085746, -0.200767, 0.104951, -0.153102, -0.09588, -0.109284, -0.09588, -0.153102, 0.448943, -0.517263, -0.166591, 0.06385, 0.098243, -0.366364, -0.114878, -0.174664, 0.180577, -0.379182, -0.2168, 0.115947, 0.115947, 0.115947, 0.103646, 0.103646, 0.110928, 0.107379, 0.107194, 0.107379, 0.110928, 0.122256, 0.122256, 0.122256, 0.118025, 0.119449, 0.12353, 0.12353, 0.12353, 0.10947, 0.10947]"
c1ccc2c(c1)CC1(CCCCC1)N=C2Nn1cnnc1,"[-0.079908, -0.105817, -0.121532, -0.062885, 0.110013, -0.158178, -0.253244, 0.272823, -0.190917, -0.121436, -0.122283, -0.121436, -0.190917, -0.478844, 0.330087, -0.356503, 0.144306, 0.089346, -0.378802, -0.378802, 0.089346, 0.109771, 0.110139, 0.130085, 0.118723, 0.099712, 0.099712, 0.078719, 0.078719, 0.068846, 0.068846, 0.066333, 0.066333, 0.068846, 0.068846, 0.078719, 0.078719, 0.326438, 0.184038, 0.184038]"
Cc1nnc2sc(-c3nc(CC(C)C)no3)c(N)c2c1C,"[-0.403072, 0.228808, -0.28232, -0.281057, 0.148523, 0.026054, -0.252631, 0.408207, -0.574783, 0.394213, -0.245454, 0.140311, -0.367827, -0.367827, -0.376025, -0.08121, 0.299324, -0.570554, -0.085555, 0.131444, -0.386508, 0.137094, 0.137094, 0.137094, 0.118257, 0.118257, 0.045029, 0.107051, 0.107051, 0.107051, 0.107051, 0.107051, 0.107051, 0.35982, 0.35982, 0.147725, 0.147725, 0.147725]"
CC(C)(C)OC(=O)n1c(-c2ccc(Br)nc2)cnc1N,"[-0.436026, 0.459735, -0.436026, -0.436026, -0.327061, 0.722831, -0.570218, -0.255274, 0.05169, 0.014023, -0.050939, -0.169398, 0.263907, -0.142372, -0.409111, 0.084343, -0.059763, -0.628268, 0.552864, -0.697196, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.143541, 0.15473, 0.109771, 0.141445, 0.37597, 0.37597]"
O=c1cn[nH]c(N2CCN(c3nc(=O)cn[nH]3)CC2)n1,"[-0.693349, 0.585106, -0.099688, -0.135761, -0.219393, 0.48917, -0.151813, -0.042131, -0.042131, -0.151813, 0.48917, -0.622501, 0.585106, -0.693349, -0.099688, -0.135761, -0.219393, -0.042131, -0.042131, -0.622501, 0.148506, 0.367286, 0.104175, 0.104175, 0.104175, 0.104175, 0.148506, 0.367286, 0.104175, 0.104175, 0.104175, 0.104175]"
Cn1cccc1-c1cc2n(n1)CCCN2C(=O)Nc1ccc(F)cc1,"[-0.220218, 0.085963, -0.124119, -0.244145, -0.259327, 0.046125, 0.14721, -0.38866, 0.226637, 0.079754, -0.423279, -0.039527, -0.170977, -0.028671, -0.22283, 0.647275, -0.644252, -0.455456, 0.226635, -0.166701, -0.218006, 0.276671, -0.174219, -0.225484, -0.167562, 0.112404, 0.112404, 0.112404, 0.132515, 0.134256, 0.140288, 0.159421, 0.094534, 0.094534, 0.108927, 0.108927, 0.1018, 0.1018, 0.352773, 0.136672, 0.148416, 0.148416, 0.136672]"
Oc1c(C(C)C)c2c(cc1)[C@]1(C)[C@H](C(C)(C)[C@@H](O)CC1)[C@H](O)C2,"[-0.556219, 0.271233, -0.111229, 0.115352, -0.362897, -0.362897, 0.039992, -0.048986, -0.126809, -0.270476, 0.14363, -0.386645, -0.14768, 0.157643, -0.382898, -0.382898, 0.21469, -0.645333, -0.204483, -0.172611, 0.262043, -0.61322, -0.247088, 0.453882, 0.050192, 0.104406, 0.104406, 0.104406, 0.104406, 0.104406, 0.104406, 0.10288, 0.136104, 0.117892, 0.117892, 0.117892, 0.070804, 0.10477, 0.10477, 0.10477, 0.10477, 0.10477, 0.10477, 0.024829, 0.432043, 0.087572, 0.087572, 0.077748, 0.077748, 0.040592, 0.379075, 0.094007, 0.094007]"
CC1CCN(C(=O)c2ccc(C(=O)[O-])nc2)C(C)C1,"[-0.364808, 0.083094, -0.184717, -0.038166, -0.195553, 0.497964, -0.626805, -0.093966, -0.048405, -0.148954, 0.12496, 0.678361, -0.799073, -0.796768, -0.420182, 0.08979, 0.183896, -0.381132, -0.226147, 0.103744, 0.103744, 0.103744, 0.047574, 0.086943, 0.086943, 0.081074, 0.081074, 0.139384, 0.141756, 0.114109, 0.052865, 0.113053, 0.113053, 0.113053, 0.092249, 0.092249]"
[NH3+]C1CCC[NH+](Cc2ccccc2)C1c1c[nH]cnc1=O,"[-0.459648, 0.152741, -0.200502, -0.133536, -0.0526, -0.024021, -0.106999, 0.062808, -0.148989, -0.089352, -0.095463, -0.089352, -0.148989, 0.030097, -0.194086, 0.097381, -0.224612, 0.298202, -0.554116, 0.54923, -0.645253, 0.392735, 0.392735, 0.392735, 0.113915, 0.115081, 0.115081, 0.100143, 0.100143, 0.121249, 0.121249, 0.291251, 0.149656, 0.149656, 0.128262, 0.111598, 0.111139, 0.111598, 0.128262, 0.131323, 0.158854, 0.3864, 0.153993]"
CC(C)c1ocnc1CN1C(=O)c2ccccc2S1(=O)=O,"[-0.355344, 0.064041, -0.355344, 0.123897, -0.166312, 0.219597, -0.507098, 0.065758, -0.016745, -0.328516, 0.508934, -0.557042, -0.061835, -0.0675, -0.060013, -0.057139, -0.058845, -0.125825, 1.165453, -0.564395, -0.564395, 0.1107, 0.1107, 0.1107, 0.071706, 0.1107, 0.1107, 0.1107, 0.152708, 0.126629, 0.126629, 0.139902, 0.132341, 0.131671, 0.152877]"
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccsc2S1(=O)=O,"[-0.215368, -0.286645, -0.137115, 0.587797, -0.585007, -0.451105, 0.414459, -0.242367, -0.014379, -0.174356, 0.106567, -0.456664, 0.438573, -0.455058, -0.021772, -0.096001, -0.156496, 0.275834, -0.245597, 1.160584, -0.604159, -0.604159, 0.125995, 0.125995, 0.125995, 0.1605, 0.362494, 0.156534, 0.118723, 0.127666, 0.092236, 0.156192, 0.210106]"
CCC(O)(c1ccccc1)c1ccc(OC)c(OC)c1,"[-0.316741, -0.168256, 0.280764, -0.649186, 0.011942, -0.13763, -0.098047, -0.109491, -0.098047, -0.13763, 0.023615, -0.129395, -0.221023, 0.145576, -0.199382, -0.130511, 0.145092, -0.260745, -0.123852, -0.234414, 0.100937, 0.100937, 0.100937, 0.085028, 0.085028, 0.436909, 0.108366, 0.106466, 0.10572, 0.106466, 0.108366, 0.106724, 0.130341, 0.100221, 0.100221, 0.100221, 0.100221, 0.100221, 0.100221, 0.123812]"
CC(C)(O)c1c(Br)ccc(C#N)c1F,"[-0.441775, 0.440455, -0.441775, -0.641943, -0.130979, 0.125766, -0.090009, -0.159544, -0.051206, -0.083145, 0.330822, -0.495159, 0.257922, -0.116574, 0.127013, 0.127013, 0.127013, 0.127013, 0.127013, 0.127013, 0.4349, 0.145308, 0.15486]"
O=C([O-])c1sc2ccccc2c1Cn1cc(Br)cn1,"[-0.755537, 0.703395, -0.822612, -0.15739, 0.006833, 0.016726, -0.138175, -0.093053, -0.106246, -0.118334, 0.009815, 0.021784, -0.077839, 0.205268, -0.121672, -0.014619, -0.095723, -0.056149, -0.379544, 0.126441, 0.112638, 0.110652, 0.094509, 0.112794, 0.112794, 0.154622, 0.148623]"
COc1ccc(-c2n[nH]c(=O)c3noc(C)c23)cc1,"[-0.132193, -0.243204, 0.269106, -0.222095, -0.097712, -0.016418, 0.195376, -0.280215, -0.195886, 0.520054, -0.650682, 0.064501, -0.265199, -0.043557, 0.331833, -0.43169, -0.175385, -0.097712, -0.222095, 0.107705, 0.107705, 0.107705, 0.134479, 0.118025, 0.375529, 0.163173, 0.163173, 0.163173, 0.118025, 0.134479]"
CCOc1ccc2nc(-c3nccn3C(C(N)=O)C(C)O)ccc2c1,"[-0.365866, 0.122713, -0.273031, 0.270365, -0.185392, -0.139519, 0.180625, -0.36376, 0.164563, 0.216559, -0.526464, -0.03113, -0.107122, -0.008609, -0.111391, 0.605831, -0.656708, -0.643087, 0.277378, -0.41528, -0.64213, -0.159075, -0.083114, 0.059701, -0.309148, 0.117018, 0.117018, 0.117018, 0.065899, 0.065899, 0.138409, 0.12105, 0.128822, 0.146257, 0.117127, 0.394776, 0.394776, 0.052863, 0.124042, 0.124042, 0.124042, 0.39133, 0.11756, 0.127635, 0.137504]"
[NH3+]C1CCC[NH+]2CCc3c(Cl)ccc(F)c3C12,"[-0.459249, 0.142896, -0.206945, -0.13862, -0.057285, 0.001494, -0.038954, -0.1937, 0.038531, 0.082854, -0.119288, -0.113413, -0.212278, 0.247515, -0.142643, -0.12617, 0.038644, 0.39747, 0.39747, 0.39747, 0.12454, 0.101089, 0.101089, 0.098294, 0.098294, 0.122198, 0.122198, 0.338751, 0.125543, 0.125543, 0.122922, 0.122922, 0.142325, 0.164831, 0.153667]"
N#Cc1c(-c2ccc(C3CCCCO3)o2)cc(-c2ccco2)nc1N,"[-0.55708, 0.346515, -0.198804, 0.086756, 0.150348, -0.194484, -0.244186, 0.184401, 0.133664, -0.197763, -0.116202, -0.169774, 0.065311, -0.353059, -0.183472, -0.270527, 0.236466, 0.130581, -0.19491, -0.198763, 0.057844, -0.179702, -0.535615, 0.464439, -0.656351, 0.158663, 0.158831, 0.064584, 0.095098, 0.095098, 0.076006, 0.076006, 0.084172, 0.084172, 0.063087, 0.063087, 0.143357, 0.168696, 0.155046, 0.136305, 0.38608, 0.38608]"
Clc1c(OC)cc2c(c1)N([O])[C](C#N)/C(=N/[H])N2O,"[-0.082857, 0.050585, 0.244917, -0.260944, -0.127837, -0.267463, 0.133944, 0.022677, -0.159961, 0.357177, -0.428356, -0.057552, 0.293528, -0.438273, 0.343589, -0.749157, 0.365234, 0.050497, -0.411626, 0.108923, 0.108923, 0.108923, 0.180358, 0.164749, 0.450004]"
N#CCc1ocnc1-c1cccc(Br)c1,"[-0.539858, 0.39264, -0.256831, 0.162464, -0.17816, 0.240247, -0.480623, 0.06472, 0.077463, -0.130778, -0.062565, -0.146338, 0.122805, -0.139555, -0.185481, 0.200638, 0.200638, 0.160636, 0.117155, 0.121182, 0.135084, 0.124517]"
COc1cc(OC)c(C(C(=O)[O-])C(C)C)c(OC)c1,"[-0.12287, -0.247896, 0.305826, -0.396415, 0.246056, -0.23412, -0.126354, -0.150126, -0.144495, 0.703293, -0.842157, -0.807864, 0.109052, -0.360518, -0.360518, 0.246056, -0.23412, -0.126354, -0.396415, 0.106479, 0.106479, 0.106479, 0.145209, 0.100091, 0.100091, 0.100091, 0.092348, 0.042774, 0.09907, 0.09907, 0.09907, 0.09907, 0.09907, 0.09907, 0.100091, 0.100091, 0.100091, 0.145209]"
C[NH2+]Cc1ccc2c(nnc3cc(C)nn23)c1OC,"[-0.202913, -0.143559, -0.041385, -0.075563, -0.068124, -0.201104, 0.140249, -0.010772, -0.109692, -0.260263, 0.230654, -0.347218, 0.293253, -0.392226, -0.395005, 0.115434, 0.19443, -0.164939, -0.134391, 0.131156, 0.125678, 0.137122, 0.348846, 0.381596, 0.124872, 0.116405, 0.14948, 0.13198, 0.185617, 0.138843, 0.137527, 0.142878, 0.108473, 0.110712, 0.101948]"
NC(=O)c1cc(CCO)c(C(F)(F)F)[nH]c1=O,"[-0.677528, 0.652286, -0.723982, -0.192549, -0.056954, 0.038173, -0.213108, 0.135182, -0.648811, -0.003328, 0.738866, -0.233029, -0.240783, -0.232254, -0.305548, 0.556962, -0.689094, 0.397929, 0.397929, 0.157856, 0.103199, 0.103199, 0.052138, 0.052138, 0.454946, 0.376163]"
COc1ccc2c(c1Br)C(C)(C)[NH2+]C2,"[-0.124401, -0.229633, 0.218801, -0.214777, -0.109224, 0.020609, -0.058825, -0.035517, -0.080721, 0.337828, -0.42544, -0.42544, -0.235756, -0.03298, 0.110282, 0.110282, 0.110282, 0.138118, 0.130267, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.366129, 0.366129, 0.124605, 0.124605]"
NS(=O)(=O)c1c(OC2CC2)ccnc1C(F)(F)F,"[-0.792809, 1.279528, -0.650273, -0.650273, -0.263407, 0.320266, -0.23829, 0.156603, -0.264151, -0.264151, -0.237378, 0.160023, -0.371309, 0.082666, 0.741289, -0.243874, -0.243874, -0.243874, 0.405875, 0.405875, 0.090578, 0.131833, 0.131833, 0.131833, 0.131833, 0.175274, 0.118353]"
NS(=O)(=O)c1cccc(OC2CCCCC2)c1O,"[-0.803617, 1.310843, -0.697395, -0.697395, -0.23736, -0.109133, -0.096081, -0.191704, 0.149294, -0.274485, 0.202817, -0.195963, -0.118433, -0.129946, -0.118433, -0.195963, 0.238576, -0.506802, 0.411604, 0.411604, 0.108563, 0.122963, 0.143618, 0.053438, 0.086963, 0.086963, 0.071064, 0.071064, 0.06946, 0.06946, 0.071064, 0.071064, 0.086963, 0.086963, 0.448359]"
[O-]C(=O)/C=C(/C=C/C=C(/C=C/C12OC1(C)CCCC2(C)C)C)C,"[-0.831495, 0.763076, -0.835284, -0.357773, 0.167667, -0.171184, -0.092972, -0.184785, 0.142684, -0.150633, -0.150455, 0.159239, -0.428676, 0.278792, -0.414257, -0.203556, -0.119753, -0.177869, 0.165434, -0.378657, -0.380986, -0.36755, -0.368795, 0.145519, 0.111021, 0.102434, 0.1085, 0.103952, 0.110254, 0.129711, 0.118749, 0.125768, 0.092942, 0.092042, 0.07463, 0.073085, 0.080155, 0.072795, 0.109088, 0.115672, 0.109394, 0.103087, 0.108904, 0.115377, 0.12001, 0.120299, 0.124602, 0.119302, 0.124688, 0.125811]"
OC1c2cc(Br)ccc2NCC12CC2,"[-0.658673, 0.197841, -0.069085, -0.173221, 0.077786, -0.175948, -0.131612, -0.197605, 0.203648, -0.421666, -0.012952, 0.057004, -0.26164, -0.26164, 0.433221, 0.046913, 0.127499, 0.12628, 0.130087, 0.341313, 0.071721, 0.071721, 0.119752, 0.119752, 0.119752, 0.119752]"
S(=O)(=O)(N(S(=O)(=O)C)C(C#CC[NH+]1CCCC1)C)C,"[1.294052, -0.637392, -0.616279, -0.520143, 1.307241, -0.606681, -0.649484, -0.566439, 0.235088, -0.137225, -0.107312, -0.019726, 0.002359, -0.033411, -0.136248, -0.133834, -0.041187, -0.384487, -0.566507, 0.21777, 0.223315, 0.233255, 0.123549, 0.15846, 0.150933, 0.342962, 0.113209, 0.111766, 0.087754, 0.086273, 0.083698, 0.094666, 0.108888, 0.120513, 0.134843, 0.120734, 0.131076, 0.213019, 0.218484, 0.242447]"
S=C(N)c1ccc(OCCCc2ccccc2)cc1,"[-0.770747, 0.427421, -0.521865, -0.04073, -0.091375, -0.227804, 0.275755, -0.27826, 0.068545, -0.153847, -0.168628, 0.108393, -0.164055, -0.100823, -0.121947, -0.100823, -0.164055, -0.227804, -0.091375, 0.399359, 0.399359, 0.120753, 0.137603, 0.07266, 0.07266, 0.08512, 0.08512, 0.087099, 0.087099, 0.111051, 0.105621, 0.105494, 0.105621, 0.111051, 0.137603, 0.120753]"
P([O-])([O-])(=O)C(NC(=O)C([NH3+])C)COC(=O)C,"[1.249536, -0.855972, -0.864574, -0.847865, -0.140269, -0.390265, 0.470402, -0.579016, 0.112079, -0.444728, -0.367687, 0.066054, -0.333898, 0.654555, -0.528957, -0.469812, 0.026998, 0.29066, 0.0975, 0.288717, 0.321489, 0.322096, 0.081954, 0.189289, 0.095358, 0.090878, 0.077508, 0.129477, 0.127992, 0.130502]"
CCC(c1ccc(S(=O)(=O)NC2CC2)cc1)C(C)O,"[-0.331792, -0.098171, -0.104135, 0.113203, -0.139873, -0.064464, -0.137962, 1.21881, -0.668839, -0.668839, -0.576609, 0.155202, -0.254583, -0.254583, -0.064464, -0.139873, 0.288915, -0.420563, -0.652301, 0.108967, 0.108967, 0.108967, 0.075504, 0.075504, 0.073771, 0.127549, 0.126063, 0.37265, 0.061323, 0.122987, 0.122987, 0.122987, 0.122987, 0.126063, 0.127549, 0.04306, 0.123477, 0.123477, 0.123477, 0.402605]"
O=C([O-])C(c1ccccc1)[NH+](CC(F)(F)F)C1CC1,"[-0.794066, 0.674176, -0.732798, -0.078098, 0.046621, -0.128112, -0.089601, -0.093143, -0.089601, -0.128112, 0.006368, -0.274798, 0.78048, -0.246947, -0.246947, -0.246947, 0.061343, -0.248265, -0.248265, 0.142451, 0.117089, 0.11065, 0.110449, 0.11065, 0.117089, 0.325377, 0.194761, 0.194761, 0.116806, 0.134157, 0.134157, 0.134157, 0.134157]"
P([O-])([O-])(=O)C#CCOn1c2nc(N)[nH]c(=O)c2nc1,"[1.392004, -1.02386, -1.02386, -0.909054, -0.334952, -0.096185, 0.068997, -0.2007, 0.032172, 0.267972, -0.598709, 0.643457, -0.666883, -0.441806, 0.56532, -0.62552, -0.112403, -0.393087, 0.068176, 0.100668, 0.100668, 0.357552, 0.357552, 0.338029, 0.134452]"
Clc1c(Cl)cc2c3n(cc(C([O-])=O)c2=O)CCSc13,"[-0.070851, 0.058027, 0.094496, -0.095727, -0.151766, -0.084925, 0.126657, 0.006846, 0.041311, -0.263099, 0.733172, -0.824498, -0.819693, 0.420741, -0.646902, -0.037819, -0.173824, -0.055134, -0.064084, 0.137951, 0.151807, 0.097739, 0.133571, 0.158358, 0.127646]"
Nc1ncnc2sc3nc4c(cc3c12)CCCCC4,"[-0.625222, 0.480717, -0.5565, 0.299952, -0.520271, 0.216072, -0.010446, 0.162111, -0.459825, 0.232256, 0.02027, -0.135938, 0.014956, -0.181001, -0.151584, -0.122491, -0.130072, -0.11156, -0.188405, 0.372063, 0.385384, 0.094604, 0.134327, 0.087639, 0.087379, 0.074132, 0.070225, 0.06492, 0.06731, 0.075049, 0.069444, 0.086782, 0.097724]"
Nc1nc2nc3c(c(-c4ccccc4)c2c(N)[nH+]1)C(=O)c1ccccc1-3,"[-0.64452, 0.652987, -0.63317, 0.441258, -0.47504, 0.276883, -0.201924, 0.152191, 0.03336, -0.13885, -0.083842, -0.093143, -0.083842, -0.13885, -0.243502, 0.519469, -0.584028, -0.417773, 0.447959, -0.506203, -0.072242, -0.07758, -0.074166, -0.068728, -0.089552, -0.000911, 0.416845, 0.416845, 0.125958, 0.11544, 0.112869, 0.11544, 0.125958, 0.379708, 0.379708, 0.418417, 0.126391, 0.12305, 0.124303, 0.122827]"
OC1(c2cccnc2)c2ccccc2Oc2ccccc21,"[-0.63529, 0.285671, -0.021519, -0.064794, -0.136815, 0.100086, -0.423041, 0.076502, -0.097723, -0.10753, -0.121369, -0.078821, -0.206514, 0.227946, -0.257171, 0.227946, -0.206514, -0.078821, -0.121369, -0.10753, -0.097723, 0.437536, 0.126803, 0.128464, 0.093039, 0.094416, 0.116693, 0.110692, 0.112195, 0.142486, 0.142486, 0.112195, 0.110692, 0.116693]"
[NH3+]CC1Cc2ncccc2-c2sc(C(=O)[O-])cc21,"[-0.434784, 0.018926, -0.010865, -0.245642, 0.254473, -0.457801, 0.100867, -0.149153, -0.074267, -0.010396, -0.053416, 0.0631, -0.130124, 0.705693, -0.822594, -0.810668, -0.170052, 0.024319, 0.396543, 0.396543, 0.396543, 0.105009, 0.105009, 0.090087, 0.11216, 0.11216, 0.090167, 0.130416, 0.128028, 0.139721]"
O=C1CNc2[nH]c3cc(Br)ccc3c21,"[-0.675245, 0.440247, -0.108943, -0.394423, 0.381545, -0.33851, 0.187985, -0.249043, 0.110476, -0.161118, -0.173465, -0.118374, 0.020528, -0.321184, 0.116184, 0.116184, 0.379142, 0.387974, 0.156594, 0.124384, 0.119061]"
Clc1sccc1C(C1(O)CCCCC1)C[NH+]1CC[NH2+]CC1,"[-0.048494, -0.021003, 0.077981, -0.177381, -0.15549, -0.004634, -0.101673, 0.333982, -0.629991, -0.230441, -0.120858, -0.127192, -0.114664, -0.235731, -0.069971, -0.008074, -0.069562, -0.043868, -0.18975, -0.042544, -0.084828, 0.170217, 0.148699, 0.094897, 0.417062, 0.097218, 0.089148, 0.074255, 0.076684, 0.068729, 0.074121, 0.070879, 0.076511, 0.084138, 0.081503, 0.128293, 0.108837, 0.332727, 0.110879, 0.14678, 0.144969, 0.135408, 0.379035, 0.374803, 0.136096, 0.13806, 0.152705, 0.151532]"
COc1ccc(NC(=O)OCC23COC[NH+]2COC3)cc1,"[-0.12452, -0.258805, 0.243703, -0.214362, -0.176118, 0.220527, -0.456007, 0.735386, -0.645787, -0.303892, -0.033788, 0.147177, -0.02781, -0.296297, 0.114554, -0.072066, 0.114554, -0.296297, -0.02781, -0.176118, -0.214362, 0.10443, 0.10443, 0.10443, 0.129817, 0.129854, 0.371631, 0.112711, 0.112711, 0.113057, 0.113057, 0.127514, 0.127514, 0.356171, 0.127514, 0.127514, 0.113057, 0.113057, 0.129854, 0.129817]"
COC(=O)c1cccc(N)c1NC(=O)OC(C)(C)C,"[-0.117935, -0.270157, 0.633787, -0.612442, -0.153319, -0.151659, -0.086537, -0.207501, 0.222921, -0.693536, 0.112721, -0.482063, 0.741485, -0.624436, -0.37922, 0.45533, -0.434132, -0.427687, -0.43587, 0.112027, 0.112027, 0.112027, 0.116846, 0.114521, 0.130272, 0.353789, 0.353789, 0.372468, 0.125832, 0.125832, 0.125832, 0.125832, 0.125832, 0.125832, 0.125832, 0.125832, 0.125832]"
COC(=O)c1ccc(CSc2nc(=N)ss2)cc1,"[-0.12826, -0.25016, 0.606266, -0.61348, -0.076115, -0.084313, -0.136381, 0.123274, -0.195771, 0.02552, 0.190472, -0.401611, 0.467177, -0.756883, -0.065405, -0.000185, -0.138204, -0.087473, 0.115193, 0.115193, 0.115193, 0.124579, 0.130076, 0.137947, 0.137947, 0.390748, 0.130076, 0.124579]"
Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1,"[-0.419135, 0.41137, -0.320879, 0.313342, -0.420887, 0.064958, -0.305774, 0.144995, 1.17282, -0.575498, -0.575498, -0.571905, 0.276565, -0.424757, 0.291688, -0.501124, 0.060573, -0.362499, -0.362499, -0.530479, 0.454341, -0.502336, 0.147355, 0.147355, 0.147355, 0.185631, 0.159559, 0.159559, 0.159559, 0.383455, 0.140514, 0.140514, 0.140514, 0.082147, 0.11485, 0.11485, 0.11485, 0.11485, 0.11485, 0.11485]"
Nc1ccc(F)c2c(Cl)ncc(Br)c12,"[-0.696683, 0.247287, -0.171982, -0.204249, 0.250504, -0.155594, -0.123202, 0.294242, -0.120934, -0.40121, 0.032386, 0.039906, -0.099797, -0.00255, 0.342372, 0.342372, 0.144247, 0.161748, 0.121135]"
O=C1Oc2c(OC)c3c(c(C)c2C1(O)C)C(C)CCC3,"[-0.538317, 0.554307, -0.25295, 0.077896, 0.106833, -0.209191, -0.130282, -0.029567, -0.032657, 0.090048, -0.370841, -0.16427, 0.277869, -0.598023, -0.424041, 0.061651, -0.361683, -0.149849, -0.121285, -0.145603, 0.106106, 0.103785, 0.103661, 0.116519, 0.119641, 0.120324, 0.447779, 0.145401, 0.138738, 0.143587, 0.051866, 0.105694, 0.106605, 0.102685, 0.070795, 0.068854, 0.069796, 0.072909, 0.086735, 0.078474]"
CC1CN(c2oc(C3CC3c3ccccc3)nc2C#N)CC(C)O1,"[-0.395733, 0.22038, -0.109979, -0.123567, 0.291706, -0.225054, 0.41233, -0.142353, -0.233064, -0.046336, 0.091169, -0.159269, -0.094294, -0.118598, -0.094294, -0.159269, -0.490943, -0.057981, 0.327161, -0.559371, -0.109979, 0.22038, -0.395733, -0.376964, 0.124846, 0.124846, 0.124846, 0.044274, 0.112115, 0.112115, 0.139279, 0.132216, 0.132216, 0.095842, 0.111631, 0.107053, 0.106651, 0.107053, 0.111631, 0.112115, 0.112115, 0.044274, 0.124846, 0.124846, 0.124846]"
Fc1c(O)c(NC(=O)c2ccc(OC)cc2)cc(F)c1,"[-0.137283, 0.201724, 0.085135, -0.485152, 0.178572, -0.384736, 0.579499, -0.685329, -0.089291, -0.069904, -0.235073, 0.277383, -0.233118, -0.132454, -0.210399, -0.076618, -0.344298, 0.318721, -0.162012, -0.378771, 0.453503, 0.343655, 0.124704, 0.137931, 0.11633, 0.105421, 0.105328, 0.138912, 0.120525, 0.146785, 0.190309]"
Cc1ccc(NC(C#N)c2c(C)[nH]c(=O)[nH]c2=O)cc1,"[-0.370928, 0.126704, -0.146674, -0.212037, 0.219026, -0.436657, 0.125366, 0.296182, -0.498653, -0.297647, 0.368471, -0.434329, -0.4282, 0.732731, -0.698781, -0.472563, 0.58738, -0.637565, -0.212037, -0.146674, 0.114118, 0.114118, 0.114118, 0.110395, 0.127553, 0.28633, 0.122098, 0.165931, 0.165931, 0.165931, 0.407884, 0.404526, 0.127553, 0.110395]"
CCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1,"[-0.321458, -0.139787, 0.26353, -0.408951, -0.315077, 0.694632, -0.592789, 0.041596, -0.011345, -0.220768, 0.071745, 0.572978, -0.605461, -0.399549, 0.341843, -0.457021, 0.044028, -0.22713, 0.045205, -0.348125, 0.104123, 0.104123, 0.104123, 0.087573, 0.087573, 0.059143, 0.129772, 0.129772, 0.129772, 0.166816, 0.186381, 0.370391, 0.127735, 0.184608]"
Cc1snc2sc(C(=O)c3ccccc3)c(N)c12,"[-0.379432, 0.131686, 0.182086, -0.464802, 0.202867, -0.00848, -0.279436, 0.420065, -0.608861, -0.023322, -0.119581, -0.093966, -0.09023, -0.093966, -0.119581, 0.332599, -0.562962, -0.162711, 0.154807, 0.154807, 0.154807, 0.111793, 0.112378, 0.110332, 0.112378, 0.111793, 0.357467, 0.357467]"
COc1ccc(Br)cc1C1(CC[NH3+])CC1,"[-0.13642, -0.208016, 0.21043, -0.216034, -0.126424, 0.089275, -0.163744, -0.177032, -0.033084, 0.134105, -0.210937, 0.056798, -0.448216, -0.26515, -0.26515, 0.106451, 0.106451, 0.106451, 0.13317, 0.129659, 0.129517, 0.092465, 0.092465, 0.094084, 0.094084, 0.39948, 0.39948, 0.39948, 0.119092, 0.119092, 0.119092, 0.119092]"
O=C1CCC2(C(F)(F)F)OCC(Cc3ccccc3)N12,"[-0.605541, 0.593927, -0.268012, -0.207097, 0.206233, 0.661688, -0.234231, -0.234231, -0.234231, -0.327524, 0.018952, 0.128194, -0.227058, 0.109611, -0.159274, -0.093662, -0.115726, -0.093662, -0.159274, -0.290641, 0.144756, 0.144756, 0.127386, 0.127386, 0.085241, 0.085241, 0.062476, 0.103717, 0.103717, 0.11354, 0.105959, 0.107888, 0.105959, 0.11354]"
O=C(c1ccc(-c2ccc(C(=O)C=O)cc2)cc1)C=O,"[-0.492214, 0.381688, -0.041319, -0.076666, -0.135263, 0.090187, 0.090187, -0.135263, -0.076666, -0.041319, 0.381688, -0.492214, 0.282921, -0.388696, -0.076666, -0.135263, -0.135263, -0.076666, 0.282921, -0.388696, 0.119519, 0.127071, 0.127071, 0.119519, 0.098115, 0.119519, 0.127071, 0.127071, 0.119519, 0.098115]"
CCn1cc(C=C[C@@H](C)c2cn(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,"[-0.357048, 0.024417, -0.113259, 0.042906, -0.142175, -0.138473, -0.125019, 0.07697, -0.362728, -0.170501, 0.046476, -0.140227, 0.032598, -0.357683, 0.664462, -0.686938, -0.467533, 0.567772, -0.657344, 0.573806, -0.658329, -0.464739, 0.654504, -0.680355, 0.118791, 0.118791, 0.118791, 0.094463, 0.094463, 0.155908, 0.111489, 0.11728, 0.068782, 0.112743, 0.112743, 0.112743, 0.159195, 0.094411, 0.094411, 0.118791, 0.118791, 0.118791, 0.397974, 0.39909]"
C[NH+]1CCN(c2c(N)c(=O)oc3ccccc23)CC1,"[-0.240169, 0.033325, -0.060893, -0.064278, -0.19512, 0.071797, 0.037864, -0.644155, 0.563963, -0.622323, -0.246822, 0.23316, -0.205539, -0.075189, -0.115062, -0.102948, -0.0764, -0.064278, -0.060893, 0.143074, 0.143074, 0.143074, 0.339556, 0.12387, 0.12387, 0.098068, 0.098068, 0.350079, 0.350079, 0.145303, 0.113392, 0.113611, 0.104964, 0.098068, 0.098068, 0.12387, 0.12387]"
Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(N)=O)n1,"[-0.409287, 0.344012, -0.282959, 0.216755, -0.387133, -0.219014, 0.575262, -0.62743, -0.40826, 0.23974, -0.198385, -0.084747, -0.121361, -0.084747, -0.198385, 0.200502, -0.077184, -0.299256, 0.681197, -0.672926, -0.73425, -0.424395, 0.132652, 0.132652, 0.132652, 0.139241, 0.134709, 0.134709, 0.134709, 0.357424, 0.131176, 0.108928, 0.107078, 0.108928, 0.131176, 0.149879, 0.149879, 0.393228, 0.393228]"
S=C1SCC(=O)N1CCc1cc(OC)c(OC)cc1,"[-0.452447, 0.197627, 0.016197, -0.323455, 0.587598, -0.525089, -0.112901, -0.012366, -0.190251, 0.102315, -0.260039, 0.149986, -0.259583, -0.125028, 0.14103, -0.195387, -0.134657, -0.22082, -0.155772, 0.20379, 0.20379, 0.094202, 0.094202, 0.095792, 0.095792, 0.130931, 0.101422, 0.101422, 0.101422, 0.101422, 0.101422, 0.101422, 0.129957, 0.116056]"
Cc1ccsc1-c1cc(-c2ccco2)[nH]c(=O)c1C#N,"[-0.359047, 0.121204, -0.178833, -0.185887, 0.065057, -0.115074, 0.171438, -0.278232, 0.23782, 0.105265, -0.167426, -0.19496, 0.073512, -0.144041, -0.339276, 0.563952, -0.685036, -0.211211, 0.346369, -0.535999, 0.123072, 0.123072, 0.123072, 0.139313, 0.165932, 0.165828, 0.175263, 0.161567, 0.144871, 0.388415]"
CC(Cc1cnccn1)n1ccnc1-c1nccn1C,"[-0.395063, 0.175152, -0.269402, 0.24055, 0.008703, -0.339739, 0.051479, 0.057283, -0.352334, -0.023242, -0.096856, -0.026591, -0.530522, 0.179897, 0.171237, -0.527774, -0.027317, -0.11825, 0.069594, -0.237968, 0.130482, 0.130482, 0.130482, 0.063285, 0.114829, 0.114829, 0.119406, 0.111264, 0.115041, 0.152023, 0.129086, 0.12886, 0.155823, 0.131757, 0.131757, 0.131757]"
Cn1c(SCc2c(Cl)ccc3cccnc23)n[nH]c1=O,"[-0.197406, -0.126555, 0.211904, -0.048862, -0.155225, -0.020578, 0.117835, -0.109004, -0.153959, -0.103756, 0.025495, -0.078076, -0.149568, 0.128017, -0.40682, 0.176921, -0.366232, -0.25709, 0.602738, -0.718769, 0.127931, 0.127931, 0.127931, 0.10959, 0.10959, 0.140467, 0.133883, 0.13329, 0.132207, 0.093275, 0.392895]"
CC(c1ccco1)n1cc(Oc2ccccc2)c(=O)c(C(=O)[O-])c1,"[-0.379243, 0.086838, 0.14621, -0.236531, -0.204907, 0.026113, -0.174443, 0.015059, -0.062698, 0.075472, -0.247593, 0.265154, -0.22614, -0.068737, -0.141297, -0.068737, -0.22614, 0.345963, -0.674529, -0.230284, 0.734877, -0.814808, -0.815773, 0.007565, 0.129813, 0.129813, 0.129813, 0.12935, 0.167182, 0.148748, 0.128071, 0.156572, 0.129294, 0.109768, 0.106949, 0.109768, 0.129294, 0.164173]"
c1csc(Cc2noc(-c3ncoc3C3CC3)n2)c1,"[-0.116918, -0.196334, 0.039171, 0.04069, -0.23332, 0.38819, -0.338871, -0.07387, 0.394552, -0.025441, -0.445541, 0.239317, -0.160841, 0.224965, -0.093791, -0.21301, -0.21301, -0.544349, -0.182136, 0.127565, 0.162003, 0.147627, 0.147627, 0.167824, 0.125281, 0.12436, 0.12436, 0.12436, 0.12436, 0.135185]"
O=C1N(C(C)(C)C)C(=O)[C@H]2[C@H]1[C@H]1C(=CC2)C(=O)[C@H]2O[C@H]2[C@H]1O,"[-0.54256, 0.549685, -0.293371, 0.390091, -0.416269, -0.416269, -0.416269, 0.552867, -0.554006, -0.141788, -0.157589, -0.074458, -0.10427, -0.022012, -0.14494, 0.455603, -0.542138, -0.025043, -0.28547, 0.038333, 0.189013, -0.578082, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.122564, 0.124793, 0.144273, 0.103302, 0.119733, 0.112873, 0.112873, 0.123648, 0.115694, 0.069548, 0.409128]"
CCOC(=O)C1(CC2CCCCO2)CC[NH2+]CC1,"[-0.37154, 0.126095, -0.285466, 0.581357, -0.585711, 0.019068, -0.264352, 0.210316, -0.20185, -0.111129, -0.164981, 0.080159, -0.370396, -0.20263, 0.006282, -0.205755, 0.006282, -0.20263, 0.120029, 0.120029, 0.120029, 0.07422, 0.07422, 0.095574, 0.095574, 0.031684, 0.090469, 0.090469, 0.074441, 0.074441, 0.075495, 0.075495, 0.057518, 0.057518, 0.108176, 0.108176, 0.106509, 0.106509, 0.375468, 0.375468, 0.106509, 0.106509, 0.108176, 0.108176]"
Cc1ccc(C)n1NC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.383425, 0.136761, -0.308132, -0.308132, 0.136761, -0.383425, 0.066451, -0.303919, 0.482779, -0.596725, 0.167076, -0.573651, 0.020261, -0.129926, -0.094944, -0.10156, -0.094944, -0.129926, 0.020261, -0.129926, -0.094944, -0.10156, -0.094944, -0.129926, 0.12965, 0.12965, 0.12965, 0.141162, 0.141162, 0.12965, 0.12965, 0.12965, 0.341735, 0.435685, 0.109729, 0.109602, 0.107344, 0.109602, 0.109729, 0.109729, 0.109602, 0.107344, 0.109602, 0.109729]"
O=C([O-])CC(O)(c1nc[nH]n1)C(F)(F)C(F)(F)F,"[-0.852815, 0.732087, -0.778127, -0.363813, 0.208596, -0.582042, 0.252543, -0.521139, 0.168508, -0.092879, -0.370122, 0.321089, -0.184884, -0.184884, 0.672535, -0.226586, -0.226586, -0.226586, 0.140905, 0.140905, 0.440786, 0.158485, 0.374023]"
CC(=NNc1ccc(Cl)cc1)C(=NO)C(=O)Nc1ccccc1,"[-0.40632, 0.208115, -0.240865, -0.220081, 0.194529, -0.179471, -0.149641, 0.12863, -0.16684, -0.14678, -0.172889, -0.006022, -0.149055, -0.415328, 0.544552, -0.607189, -0.39833, 0.240231, -0.187583, -0.082351, -0.119521, -0.082426, -0.188564, 0.143958, 0.143201, 0.148712, 0.301536, 0.137904, 0.13687, 0.138134, 0.125544, 0.458444, 0.29864, 0.116121, 0.112074, 0.108539, 0.110479, 0.123042]"
OC(c1cc(F)cnc1Cl)C(O)c1cc(F)cnc1Cl,"[-0.601306, 0.178089, -0.018473, -0.195437, 0.257535, -0.150585, -0.014984, -0.388655, 0.245769, -0.12123, 0.178089, -0.601306, -0.018473, -0.195437, 0.257535, -0.150585, -0.014984, -0.388655, 0.245769, -0.12123, 0.441416, 0.056042, 0.170845, 0.140974, 0.056042, 0.441416, 0.170845, 0.140974]"
Fc1cc2c(cc1)N(Cc1ccc(F)cc1)CC21NC(=O)NC1=O,"[-0.17506, 0.264874, -0.245023, -0.048082, 0.133001, -0.161453, -0.212375, -0.153716, -0.057991, 0.05708, -0.119333, -0.232985, 0.291172, -0.174226, -0.230827, -0.108473, -0.090276, 0.128904, -0.492535, 0.728437, -0.697887, -0.504487, 0.553973, -0.584844, 0.155791, 0.113525, 0.148294, 0.098511, 0.072004, 0.116163, 0.145701, 0.14544, 0.115131, 0.108701, 0.092874, 0.392964, 0.427034]"
[NH+](c1cc2c(cc1)-c1c(cc(NC(=[NH+]CC)N)cc1)C2)=C(NCC)N,"[-0.439839, 0.230367, -0.241712, 0.091799, -0.004349, -0.117387, -0.195693, -0.004588, 0.090883, -0.244781, 0.227444, -0.444144, 0.621646, -0.422137, 0.082937, -0.353432, -0.682168, -0.190411, -0.1186, -0.221126, 0.614507, -0.428617, 0.084575, -0.356953, -0.689395, 0.359056, 0.147358, 0.122102, 0.129202, 0.151025, 0.35861, 0.369317, 0.077252, 0.06915, 0.115862, 0.116007, 0.12172, 0.413487, 0.380669, 0.128685, 0.121664, 0.123571, 0.123943, 0.379207, 0.073532, 0.071773, 0.117206, 0.121443, 0.116678, 0.389977, 0.412681]"
CC(c1ccco1)N(C)C(=O)C1(C)Cc2ccccc2C(=O)O1,"[-0.378741, 0.095979, 0.149584, -0.244725, -0.203987, 0.004668, -0.162039, -0.109995, -0.240602, 0.437855, -0.639793, 0.265609, -0.431636, -0.282274, 0.133455, -0.153186, -0.045432, -0.107691, -0.068403, -0.141285, 0.630797, -0.636451, -0.345455, 0.124133, 0.124133, 0.124133, 0.090544, 0.162183, 0.148358, 0.133474, 0.122874, 0.122874, 0.122874, 0.145013, 0.145013, 0.145013, 0.136343, 0.136343, 0.13199, 0.115613, 0.122024, 0.120817]"
CCn1ccc(C(C)NC(=O)c2cnn(C(C)C(=O)[O-])c2)n1,"[-0.350024, -0.007382, 0.182696, -0.082089, -0.295073, 0.138899, 0.179443, -0.382792, -0.423362, 0.571155, -0.702807, -0.181894, -0.010313, -0.386209, 0.18059, 0.01266, -0.366226, 0.683531, -0.812688, -0.807063, -0.076102, -0.458978, 0.115144, 0.115144, 0.115144, 0.091721, 0.091721, 0.149125, 0.153545, 0.07675, 0.120285, 0.120285, 0.120285, 0.331235, 0.152781, 0.113644, 0.120629, 0.120629, 0.120629, 0.165331]"
COC(=O)c1ccc(N(C)C)c(I)c1,"[-0.129287, -0.23761, 0.606705, -0.614744, -0.071097, -0.094379, -0.083344, 0.162771, -0.165726, -0.221181, -0.221181, -0.083344, -0.056424, -0.094379, 0.113817, 0.113817, 0.113817, 0.125219, 0.127851, 0.097246, 0.097246, 0.097246, 0.097246, 0.097246, 0.097246, 0.125219]"
Cc1nc(NC(=O)c2ccc(F)cc2C#N)ccc1Cl,"[-0.407795, 0.284054, -0.48616, 0.403108, -0.419304, 0.557144, -0.583335, -0.085199, -0.069734, -0.193894, 0.31662, -0.154459, -0.233665, 0.055819, 0.32042, -0.49137, -0.221214, -0.081055, 0.02837, -0.111976, 0.135323, 0.135323, 0.135323, 0.356225, 0.155149, 0.172422, 0.193323, 0.142773, 0.147763]"
Cn1nnc2cc(C(=O)[O-])cc(Br)c12,"[-0.262433, 0.179263, -0.1469, -0.328424, 0.136429, -0.130826, -0.043801, 0.691499, -0.807698, -0.816046, -0.132946, 0.042701, -0.086454, 0.023765, 0.137434, 0.137434, 0.137434, 0.139297, 0.130272]"
S1(=O)(=O)C(C(C)(C)C)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[1.100316, -0.634259, -0.634031, -0.242053, 0.282918, -0.383405, -0.388294, -0.396414, 0.074501, 0.69034, -0.764358, -0.772843, -0.218618, 0.552697, -0.487466, -0.211501, 0.312439, -0.644079, -0.418504, -0.089108, 0.117735, 0.125909, 0.11372, 0.121678, 0.114445, 0.110286, 0.118079, 0.124878, 0.111953, 0.168956, 0.056065, 0.450938, 0.130983, 0.123409, 0.120802, 0.161885]"
CCC(Cc1ccc2c(c1)NCCO2)[NH2+]C(C)(C)CO,"[-0.316824, -0.13521, 0.173059, -0.235825, 0.098808, -0.176655, -0.206977, 0.151379, 0.128673, -0.261876, -0.440873, -0.019155, 0.043852, -0.292874, -0.312973, 0.309079, -0.425668, -0.427542, 0.026414, -0.597675, 0.103422, 0.106595, 0.099179, 0.090273, 0.08429, 0.080203, 0.114533, 0.096962, 0.109981, 0.126809, 0.142122, 0.322852, 0.091166, 0.066806, 0.089849, 0.068457, 0.363491, 0.355783, 0.138509, 0.126467, 0.12354, 0.147072, 0.131893, 0.133847, 0.087694, 0.078676, 0.43839]"
S1(=O)(=O)[C@H]2N(C(=O)[C@@H]2OC)C(C([O-])=O)=C(COC(=O)C)C1,"[1.157682, -0.648027, -0.654394, -0.12113, -0.135294, 0.477023, -0.517587, 0.049821, -0.254116, -0.128562, -0.015682, 0.682428, -0.78499, -0.781637, 0.00968, 0.031135, -0.289656, 0.724862, -0.640563, -0.513102, -0.352326, 0.179459, 0.11621, 0.10418, 0.092138, 0.113239, 0.093297, 0.1018, 0.172444, 0.158094, 0.177255, 0.212317, 0.184002]"
CC(C)N(CC#CCNS(=O)(=O)c1cc(F)ccc1F)C(C)C,"[-0.388216, 0.217584, -0.388216, -0.313052, 0.003512, -0.134791, -0.166622, 0.095502, -0.552641, 1.223139, -0.625806, -0.625806, -0.219131, -0.194443, 0.290215, -0.160069, -0.166054, -0.184438, 0.293607, -0.146048, 0.217584, -0.388216, -0.388216, 0.109787, 0.109787, 0.109787, 0.036622, 0.109787, 0.109787, 0.109787, 0.092884, 0.092884, 0.114302, 0.114302, 0.370215, 0.180637, 0.170587, 0.174121, 0.036622, 0.109787, 0.109787, 0.109787, 0.109787, 0.109787, 0.109787]"
Oc1ccc(-c2ccc(C(O)n3cncc3)cc2)cc1,"[-0.57658, 0.334971, -0.232817, -0.114854, 0.017176, 0.063238, -0.139728, -0.116817, -0.005218, 0.30712, -0.615417, -0.057636, 0.105039, -0.549685, -0.036135, -0.10399, -0.135353, -0.138009, -0.111221, -0.251818, 0.466419, 0.130305, 0.109695, 0.111698, 0.10803, 0.077733, 0.453206, 0.150386, 0.127192, 0.139736, 0.118768, 0.112171, 0.111174, 0.141218]"
CC(C)n1ncc(NC(=O)Cn2cnc(-c3ccccc3)c2)n1,"[-0.388558, 0.182783, -0.388558, 0.272073, -0.322893, -0.141292, 0.315716, -0.413472, 0.589084, -0.594375, -0.201176, 0.063769, 0.093952, -0.546526, 0.12117, 0.046786, -0.141144, -0.096451, -0.11608, -0.096451, -0.141144, -0.173347, -0.45491, 0.123732, 0.123732, 0.123732, 0.081577, 0.123732, 0.123732, 0.123732, 0.151381, 0.380516, 0.164714, 0.164714, 0.143849, 0.106701, 0.107916, 0.105573, 0.107916, 0.106701, 0.167091]"
C[C@H](C=C[C@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2C(=O)CCC[C@]12C,"[-0.364924, 0.057807, -0.137577, -0.137655, -0.022181, -0.358752, 0.412388, -0.428069, -0.428069, -0.677402, -0.047562, -0.154735, -0.129121, -0.15356, 0.54169, -0.61797, -0.263965, -0.10274, -0.186743, 0.143039, -0.389866, 0.105422, 0.105422, 0.105422, 0.049524, 0.099554, 0.097464, 0.06269, 0.108288, 0.108288, 0.108288, 0.119266, 0.119266, 0.119266, 0.119266, 0.119266, 0.119266, 0.422728, 0.052181, 0.077695, 0.077695, 0.080403, 0.080403, 0.086421, 0.118437, 0.118437, 0.080974, 0.080974, 0.08567, 0.08567, 0.110773, 0.110773, 0.110773]"
CC(=O)Nc1c(Sc2ccc(C)cc2)nn(C)c1N,"[-0.489823, 0.670066, -0.740024, -0.387126, -0.041392, 0.070634, -0.101485, 0.055781, -0.131704, -0.15708, 0.163899, -0.378196, -0.156462, -0.133286, -0.491027, 0.144204, -0.238257, 0.245372, -0.689489, 0.163231, 0.162139, 0.146974, 0.360212, 0.112077, 0.119573, 0.119129, 0.120707, 0.119512, 0.118212, 0.114863, 0.127302, 0.137069, 0.123362, 0.379031, 0.362002]"
Cc1cccc(C(=O)Nc2ccccc2C(C)[NH3+])c1O,"[-0.35468, 0.040684, -0.119994, -0.134136, -0.078624, -0.207345, 0.577111, -0.654701, -0.421511, 0.178666, -0.17122, -0.073255, -0.099334, -0.122833, -0.069304, 0.207387, -0.39979, -0.480628, 0.269836, -0.5192, 0.118955, 0.118955, 0.118955, 0.116079, 0.109692, 0.103774, 0.360234, 0.129918, 0.115509, 0.113222, 0.12316, 0.097439, 0.131619, 0.131619, 0.131619, 0.399342, 0.399342, 0.399342, 0.414094]"
COCCC(=O)NCc1ccc2c(c1)=C(C)C(c1ccc(F)cc1)N=2,"[-0.135601, -0.313547, 0.091345, -0.308655, 0.618527, -0.717053, -0.409773, -0.015079, 0.062295, -0.089204, -0.176211, 0.267813, -0.065311, -0.148554, 0.144038, -0.378974, 0.058626, 0.04821, -0.110348, -0.226911, 0.296345, -0.174071, -0.226911, -0.110348, -0.590978, 0.094923, 0.094923, 0.094923, 0.057031, 0.057031, 0.133537, 0.133537, 0.339531, 0.08364, 0.08364, 0.12751, 0.128139, 0.123872, 0.136459, 0.136459, 0.136459, 0.118904, 0.11983, 0.145078, 0.145078, 0.11983]"
Cn1c(-c2ccc(Cl)c(Cl)c2)ccc(N)c1=O,"[-0.225425, -0.025778, 0.119501, 0.047196, -0.112422, -0.131682, 0.089292, -0.10989, 0.097817, -0.107541, -0.182308, -0.222605, -0.160936, 0.130463, -0.681835, 0.407009, -0.693998, 0.12539, 0.12539, 0.12539, 0.128593, 0.144229, 0.151486, 0.139867, 0.142001, 0.340397, 0.340397]"
CCC(C(=O)[O-])C1Sc2ccccc2NC1=O,"[-0.326592, -0.077919, -0.122562, 0.694017, -0.838452, -0.797579, -0.133776, -0.07563, -0.04427, -0.120516, -0.115083, -0.088455, -0.189345, 0.199858, -0.414991, 0.571559, -0.636327, 0.103554, 0.103554, 0.103554, 0.075722, 0.075722, 0.089524, 0.11941, 0.12019, 0.109626, 0.109046, 0.136963, 0.369195]"
N#Cc1c2c(c(N)oc1=O)C(c1ccccc1)CC(=O)N2,"[-0.552248, 0.361992, -0.324967, 0.291066, -0.274899, 0.507954, -0.609816, -0.280251, 0.610748, -0.645037, 0.024474, 0.053999, -0.148833, -0.089199, -0.109323, -0.089199, -0.148833, -0.309998, 0.653783, -0.630569, -0.386175, 0.393266, 0.393266, 0.087321, 0.111802, 0.109378, 0.108677, 0.109378, 0.111802, 0.150719, 0.150719, 0.369002]"
CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1C1CC=CCC1,"[-0.362156, 0.117006, -0.273083, 0.632898, -0.591155, -0.331863, 0.626794, -0.610417, -0.426234, 0.468675, -0.62394, 0.161886, -0.172476, -0.11529, -0.10512, -0.174668, 0.092502, -0.140064, 0.110233, -0.018234, -0.158474, -0.125699, -0.129312, -0.108257, -0.155858, 0.120151, 0.120151, 0.120151, 0.080405, 0.080405, 0.183183, 0.406034, 0.125175, 0.108009, 0.106995, 0.119719, 0.077163, 0.068947, 0.093638, 0.093638, 0.094887, 0.091147, 0.082468, 0.082468, 0.078786, 0.078786]"
COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC,"[-0.133378, -0.19646, 0.182324, -0.257764, -0.089517, -0.135819, 0.326811, -0.471423, 0.58707, -0.702068, -0.185225, -0.062446, -0.132728, -0.044619, -0.21604, 0.276394, -0.311642, 0.148734, -0.191557, -0.12566, 0.01079, -0.234517, -0.136942, 0.115943, 0.106006, 0.107438, 0.1308, 0.121234, 0.04537, 0.379782, 0.11209, 0.115937, 0.117329, 0.141721, 0.102605, 0.10013, 0.101845, 0.108609, 0.092666, 0.096177]"
S(=O)(=O)(/N=C(\N(C)C)C(=O)OCC)c1ccc(C)cc1,"[1.2414, -0.665133, -0.665133, -0.636544, 0.278507, 0.022653, -0.241684, -0.241684, 0.550734, -0.56338, -0.264428, 0.124321, -0.36429, -0.139207, -0.069854, -0.150759, 0.196741, -0.385627, -0.150759, -0.069854, 0.126645, 0.126645, 0.126645, 0.126645, 0.126645, 0.126645, 0.08057, 0.08057, 0.121335, 0.121335, 0.121335, 0.129441, 0.131927, 0.128743, 0.128743, 0.128743, 0.131927, 0.129441]"
O=C1c2cc(Br)ccc2CN1C1C[NH2+]C1,"[-0.625655, 0.500075, -0.08529, -0.132716, 0.106661, -0.132585, -0.116605, -0.115329, 0.081934, -0.088176, -0.187846, 0.095509, -0.055696, -0.19593, -0.055696, 0.139562, 0.137682, 0.136382, 0.120721, 0.120721, 0.081139, 0.129362, 0.129362, 0.376843, 0.376843, 0.129362, 0.129362]"
CNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C,"[-0.151258, -0.531004, 1.237176, -0.684818, -0.684818, -0.269109, -0.254338, 0.240708, -0.402929, -0.267053, 1.15226, -0.550401, -0.550401, -0.136061, -0.071203, -0.084552, -0.048437, -0.084552, -0.071203, 0.285703, -0.419792, 0.103451, 0.103451, 0.103451, 0.366598, 0.162562, 0.137575, 0.137575, 0.137575, 0.134248, 0.130175, 0.125456, 0.130175, 0.134248, 0.146514, 0.146514, 0.146514]"
CC(C)c1nn2cc(C#N)cnc2c1Br,"[-0.356245, 0.081993, -0.356245, 0.191426, -0.414998, 0.170215, 0.046406, -0.06254, 0.32491, -0.490494, 0.118287, -0.384339, 0.230694, -0.150301, -0.03043, 0.110795, 0.110795, 0.110795, 0.073091, 0.110795, 0.110795, 0.110795, 0.20151, 0.14229]"
CC(C)(NC(=O)c1cccs1)C1N=c2ccccc2=N1,"[-0.412265, 0.33452, -0.422552, -0.43266, 0.601338, -0.7137, -0.123323, -0.128888, -0.116807, -0.182175, 0.100362, 0.1618, -0.440204, 0.225272, -0.164427, -0.047186, -0.046152, -0.160861, 0.219769, -0.445153, 0.125664, 0.125664, 0.125664, 0.125664, 0.125664, 0.125664, 0.321844, 0.149087, 0.138006, 0.173359, 0.133111, 0.135074, 0.126876, 0.126876, 0.135074]"
FC1(F)C[C@H]([C@@](O)(c2ccccc2)C(=O)N2CCC([NH3+])CC2)CC1,"[-0.274471, 0.594344, -0.271843, -0.321695, -0.021425, 0.177459, -0.578686, 0.022914, -0.13317, -0.087169, -0.108017, -0.092584, -0.116319, 0.431081, -0.629713, -0.135651, -0.011779, -0.222548, 0.19885, -0.484539, -0.224443, -0.029854, -0.129726, -0.279904, 0.119961, 0.111166, 0.073198, 0.442601, 0.113313, 0.109842, 0.108644, 0.106853, 0.106138, 0.078824, 0.091102, 0.106321, 0.110179, 0.078378, 0.392179, 0.406644, 0.407652, 0.11179, 0.10614, 0.071631, 0.085978, 0.072251, 0.082579, 0.119081, 0.116437]"
O=C1N(C(C)C)CC(=O)/C1=C(\O)Cc1ccc(OC)cc1,"[-0.658546, 0.522346, -0.206364, 0.230203, -0.386145, -0.396804, -0.171123, 0.510781, -0.59955, -0.391503, 0.472983, -0.452937, -0.300651, 0.055763, -0.118355, -0.232791, 0.261969, -0.246885, -0.129245, -0.216302, -0.114779, 0.048856, 0.11397, 0.123328, 0.115956, 0.115602, 0.115391, 0.125358, 0.128421, 0.125887, 0.438396, 0.136774, 0.154342, 0.122194, 0.129082, 0.103462, 0.103577, 0.113792, 0.135234, 0.118313]"
Cc1[nH]cnc1-c1nccn1C1CCCC1OCc1ccccc1,"[-0.390981, 0.19719, -0.273162, 0.16538, -0.572348, -0.012259, 0.250487, -0.56855, -0.027676, -0.092173, -0.036694, 0.06504, -0.178439, -0.105585, -0.203935, 0.164181, -0.298337, 0.018814, 0.073733, -0.154138, -0.099929, -0.113215, -0.099929, -0.154138, 0.132243, 0.132243, 0.132243, 0.375917, 0.12872, 0.123748, 0.136915, 0.071692, 0.090561, 0.090561, 0.070756, 0.070756, 0.0877, 0.0877, 0.050451, 0.069562, 0.069562, 0.105836, 0.105617, 0.102428, 0.105617, 0.105836]"
Brc1ccccc1C1=CC([NH+]2CC[NH2+]CC2)CC1,"[-0.136136, 0.067, -0.143406, -0.083969, -0.09397, -0.126848, 0.018394, 0.102728, -0.252506, 0.117198, -0.043176, -0.087093, -0.039465, -0.206378, -0.039465, -0.087093, -0.180648, -0.162876, 0.130374, 0.118176, 0.114643, 0.123358, 0.146301, 0.104027, 0.333862, 0.148421, 0.148421, 0.135112, 0.135112, 0.384876, 0.384876, 0.135112, 0.135112, 0.148421, 0.148421, 0.10593, 0.10593, 0.095613, 0.095613]"
N#Cc1ccccc1CS(=O)(=O)c1nc2cccnc2[nH]1,"[-0.499398, 0.322084, -0.012455, -0.099598, -0.082063, -0.059237, -0.131808, 0.111508, -0.368389, 1.104845, -0.613398, -0.613398, 0.169238, -0.456756, 0.114161, -0.087878, -0.160785, 0.121105, -0.457858, 0.305836, -0.298274, 0.142463, 0.129317, 0.127413, 0.138419, 0.190933, 0.190933, 0.142541, 0.133852, 0.098814, 0.397837]"
CC(NC(=O)Cn1c(=O)c2nncn2c2ncccc12)c1ccccc1,"[-0.391611, 0.18403, -0.426263, 0.567678, -0.65906, -0.177936, -0.105065, 0.456443, -0.582564, 0.130973, -0.302154, -0.289953, 0.130456, -0.021539, 0.237531, -0.383409, 0.107527, -0.11933, -0.114203, 0.08198, 0.041996, -0.149773, -0.095977, -0.107329, -0.095977, -0.149773, 0.12098, 0.12098, 0.12098, 0.065056, 0.352051, 0.157486, 0.157486, 0.178812, 0.108428, 0.146502, 0.157876, 0.11568, 0.105441, 0.104422, 0.105441, 0.11568]"
FC(F)(F)c1ccc2c(c1)NCC1(CC[NH2+]C1)N2,"[-0.26482, 0.772245, -0.26482, -0.26482, -0.173717, -0.119284, -0.202034, 0.161491, 0.140966, -0.203539, -0.413325, -0.060874, 0.23848, -0.233104, 0.007849, -0.182075, -0.081377, -0.465964, 0.112625, 0.134721, 0.136404, 0.324936, 0.083305, 0.083305, 0.103786, 0.103786, 0.102697, 0.102697, 0.372551, 0.372551, 0.122368, 0.122368, 0.330621]"
Cc1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,"[-0.368966, 0.088642, -0.156828, -0.098131, -0.095418, -0.176143, 0.150237, -0.428473, 0.623057, -0.678913, -0.300904, -0.049018, 0.222513, -0.326375, 0.596105, -0.689014, -0.347362, 0.242964, -0.391286, -0.15156, 0.329576, -0.513644, 0.123987, 0.123987, 0.123987, 0.113857, 0.109481, 0.108065, 0.130025, 0.367599, 0.160687, 0.160687, 0.3908, 0.170293, 0.145162, 0.145162, 0.145162]"
N#Cc1cnn(-c2ccccc2)c1NCc1ccncc1,"[-0.585134, 0.364267, -0.204031, 0.019418, -0.379744, 0.042265, 0.150741, -0.169142, -0.076488, -0.099461, -0.076488, -0.169142, 0.282699, -0.367834, -0.018121, 0.138175, -0.188099, 0.113249, -0.435679, 0.113249, -0.188099, 0.16042, 0.132652, 0.116926, 0.11377, 0.116926, 0.132652, 0.314425, 0.0937, 0.0937, 0.135803, 0.093311, 0.093311, 0.135803]"
Cc1nc(C[NH+]2CCCC(N(C)c3nc4ccccc4o3)C2)no1,"[-0.460231, 0.513808, -0.550997, 0.350557, -0.134787, 0.014856, -0.045728, -0.135146, -0.197887, 0.099261, -0.162241, -0.219458, 0.501231, -0.623532, 0.149801, -0.172728, -0.112292, -0.109318, -0.197859, 0.171585, -0.242694, -0.112076, -0.31304, -0.097224, 0.174783, 0.174783, 0.174783, 0.181263, 0.181263, 0.319149, 0.120293, 0.120293, 0.095132, 0.095132, 0.103782, 0.103782, 0.094218, 0.121872, 0.121872, 0.121872, 0.128655, 0.109451, 0.107509, 0.145096, 0.145576, 0.145576]"
O=C(OC)C(=C(/OC)O)/C=N/c1nc(-c2cnccc2)ncc1,"[-0.626187, 0.657163, -0.263941, -0.126182, -0.403617, 0.549251, -0.198473, -0.163294, -0.484808, 0.213584, -0.493448, 0.433531, -0.477, 0.393245, -0.048888, 0.09929, -0.421302, 0.115028, -0.138686, -0.04773, -0.472296, 0.164787, -0.270837, 0.114715, 0.114715, 0.114715, 0.136645, 0.136645, 0.136645, 0.488303, 0.086697, 0.080123, 0.094815, 0.133756, 0.118261, 0.103332, 0.151442]"
C[C@H](C=Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.386431, 0.161685, -0.194964, -0.032046, 0.124472, -0.124958, -0.32438, 0.116674, -0.134633, -0.103281, -0.071695, -0.168359, 0.070139, 0.072113, -0.140515, -0.360014, 0.127714, -0.14231, -0.099087, -0.076856, -0.169696, 0.072832, 0.127013, 0.127013, 0.127013, 0.108125, 0.124505, 0.144577, 0.136114, 0.115561, 0.116721, 0.148383, 0.135375, 0.115561, 0.115287, 0.142346]"
S1(=O)(=O)OC[C@@]2(C)OC(=O)C(c3ccc(C(F)(F)F)cc3)=C2C1,"[1.254866, -0.592197, -0.592197, -0.351134, -0.013728, 0.26303, -0.419835, -0.327621, 0.602312, -0.585922, -0.142692, 0.102025, -0.125162, -0.081694, -0.133632, 0.766101, -0.257714, -0.257714, -0.257714, -0.081694, -0.125162, 0.067305, -0.372726, 0.119572, 0.119572, 0.145553, 0.145553, 0.145553, 0.138384, 0.135146, 0.135146, 0.138384, 0.220016, 0.220016]"
S1C(CC(C)C)c2c(n(C(C)C)nc2)NC(=O)C1,"[-0.160762, 0.029971, -0.201326, 0.127647, -0.359828, -0.367192, -0.114553, 0.192575, 0.067757, 0.200112, -0.39252, -0.383012, -0.388457, -0.052417, -0.431626, 0.640115, -0.670554, -0.300239, 0.108123, 0.085122, 0.077237, 0.03793, 0.104273, 0.101569, 0.102003, 0.103479, 0.105339, 0.107027, 0.069692, 0.124619, 0.125841, 0.119812, 0.118986, 0.108013, 0.129236, 0.141102, 0.369292, 0.180153, 0.145457]"
COC(=O)C1CC2(C(=O)Nc3ccc(N)cc32)[NH+]2CCCC12,"[-0.132835, -0.244102, 0.615899, -0.580878, -0.167651, -0.206777, 0.088398, 0.521823, -0.599197, -0.387907, 0.157647, -0.175793, -0.208264, 0.287429, -0.723466, -0.237788, -0.063937, -0.067132, -0.032474, -0.136315, -0.184314, 0.132757, 0.12412, 0.109932, 0.11374, 0.126919, 0.118098, 0.140723, 0.390319, 0.137664, 0.126761, 0.351393, 0.349981, 0.15266, 0.346757, 0.12267, 0.125381, 0.092775, 0.106442, 0.109265, 0.095269, 0.104009]"
Cc1noc(NC(=O)Nc2c(-c3ccccc3Cl)noc2C)c1C,"[-0.383332, 0.2599, -0.429283, -0.118602, 0.33857, -0.450259, 0.711518, -0.653582, -0.423628, -0.004745, 0.114762, -0.011536, -0.101942, -0.098518, -0.06583, -0.156498, 0.115548, -0.107386, -0.33292, -0.069465, 0.242285, -0.40208, -0.135661, -0.316276, 0.142173, 0.142173, 0.142173, 0.386818, 0.340554, 0.127846, 0.118572, 0.123073, 0.139468, 0.149814, 0.149814, 0.149814, 0.122222, 0.122222, 0.122222]"
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]"
CCCC(C)NC(=O)C(C)Oc1cccc(C)c1N,"[-0.324811, -0.068311, -0.187197, 0.221648, -0.392454, -0.430589, 0.511852, -0.65189, 0.14011, -0.400764, -0.297822, 0.14731, -0.233163, -0.13067, -0.191157, 0.056202, -0.353633, 0.119081, -0.689173, 0.096999, 0.096999, 0.096999, 0.064514, 0.064514, 0.080395, 0.080395, 0.047374, 0.11483, 0.11483, 0.11483, 0.339259, 0.091476, 0.132227, 0.132227, 0.132227, 0.125248, 0.108503, 0.109478, 0.11686, 0.11686, 0.11686, 0.330766, 0.330766]"
Nc1nc(N2CCCC3(CCC(=O)N(CCO)C3)C2)cc2nncn12,"[-0.671766, 0.573054, -0.59281, 0.374914, -0.087641, -0.024489, -0.136916, -0.177426, 0.105823, -0.166228, -0.257034, 0.542269, -0.719201, -0.1408, -0.072913, 0.109369, -0.630204, -0.086356, -0.078037, -0.461043, 0.361489, -0.489813, -0.351982, 0.098459, -0.137429, 0.3913, 0.398694, 0.080107, 0.062978, 0.082929, 0.082997, 0.084716, 0.080259, 0.090395, 0.089466, 0.129333, 0.123076, 0.085231, 0.099229, 0.067928, 0.055145, 0.439524, 0.084524, 0.094704, 0.077012, 0.086676, 0.160541, 0.169947]"
Cn1c(=O)n(C)c2c1ccn1cc(C3C4CC5CC(C4)CC3C5)nc21,"[-0.202844, -0.102167, 0.552303, -0.690288, -0.088531, -0.197861, -0.028474, 0.090484, -0.234617, -0.018332, 0.061486, -0.218472, 0.17462, -0.079448, 0.023068, -0.190818, 0.044814, -0.192766, 0.044814, -0.190818, -0.190818, 0.023068, -0.190818, -0.563721, 0.229578, 0.124118, 0.124118, 0.124118, 0.11828, 0.11828, 0.11828, 0.153724, 0.148194, 0.155056, 0.069143, 0.046046, 0.070696, 0.070696, 0.044116, 0.068678, 0.068678, 0.044116, 0.070696, 0.070696, 0.070696, 0.070696, 0.046046, 0.070696, 0.070696]"
O=C(OC)[C@]1(CC#CC)C(=O)NC[C@H]1c1ccccc1,"[-0.598713, 0.595542, -0.223218, -0.133108, -0.126217, -0.105913, -0.170953, -0.071368, -0.281523, 0.55432, -0.678302, -0.385269, 0.000151, -0.058572, 0.07322, -0.150461, -0.087385, -0.107347, -0.091319, -0.150734, 0.115096, 0.124587, 0.115648, 0.12765, 0.113758, 0.137575, 0.135935, 0.135884, 0.376708, 0.092541, 0.077149, 0.092655, 0.113049, 0.107634, 0.107859, 0.108082, 0.11536]"
Fc1c2n(CC)cc(C([O-])=O)c(=O)c2cc(F)c1NC(C)C,"[-0.113337, 0.095052, 0.051756, -0.013205, 0.009436, -0.353892, 0.030245, -0.275858, 0.736788, -0.8245, -0.823529, 0.411103, -0.677695, -0.101541, -0.234647, 0.19957, -0.132132, 0.046054, -0.372682, 0.252689, -0.394291, -0.388682, 0.098131, 0.085383, 0.113745, 0.111498, 0.121374, 0.153268, 0.143475, 0.313332, 0.042981, 0.114733, 0.107417, 0.116363, 0.118056, 0.120875, 0.112665]"
Cc1nscc1C(=O)N(C)c1ccccc1C#N,"[-0.403925, 0.350165, -0.490247, 0.262119, -0.154493, -0.167317, 0.538115, -0.567496, -0.151737, -0.223918, 0.184317, -0.180883, -0.047698, -0.113396, -0.091697, -0.061234, 0.32896, -0.536744, 0.143634, 0.143634, 0.143634, 0.202953, 0.12556, 0.12556, 0.12556, 0.136058, 0.124469, 0.124685, 0.131362]"
O1[C@](c2ccccc2)(C(C)C)OC[C@@H]1[C@H]1[NH2+]CCCC1,"[-0.353891, 0.382758, -0.019756, -0.119558, -0.100868, -0.105703, -0.098757, -0.122873, 0.009868, -0.352256, -0.351669, -0.352733, -0.013567, 0.115772, 0.070725, -0.214435, -0.000996, -0.15759, -0.128461, -0.184775, 0.109214, 0.1075, 0.106385, 0.105842, 0.109153, 0.069454, 0.11327, 0.104372, 0.104704, 0.104792, 0.105598, 0.112273, 0.117635, 0.072862, 0.083189, 0.099217, 0.359983, 0.358805, 0.101685, 0.110673, 0.089349, 0.095852, 0.082768, 0.077295, 0.099406, 0.097488]"
CC(Oc1ccccc1-n1cccc1)c1ccnc(N)n1,"[-0.382272, 0.168664, -0.255511, 0.189569, -0.221459, -0.08082, -0.11976, -0.160928, 0.061314, 0.025159, -0.098133, -0.231804, -0.231804, -0.098133, 0.263496, -0.289903, 0.188303, -0.562957, 0.622839, -0.693794, -0.56576, 0.129497, 0.129497, 0.129497, 0.073155, 0.126328, 0.115218, 0.111494, 0.130019, 0.125683, 0.13564, 0.13564, 0.125683, 0.137872, 0.1019, 0.383285, 0.383285]"
CCCCC(CC)CSc1nnc(C)c(=O)n1N,"[-0.329508, -0.072689, -0.134016, -0.14871, 0.037702, -0.107787, -0.323241, -0.175669, -0.060534, 0.256413, -0.341389, -0.237845, 0.165501, -0.392693, 0.426377, -0.591499, 0.061891, -0.551791, 0.09633, 0.09633, 0.09633, 0.062472, 0.062472, 0.06874, 0.06874, 0.074105, 0.074105, 0.061367, 0.067502, 0.067502, 0.101231, 0.101231, 0.101231, 0.104593, 0.104593, 0.140822, 0.140822, 0.140822, 0.344076, 0.344076]"
O[C@@H](C(c1ccccc1)(c1ccccc1)[C@H](C[NH+](C)C)C)CC,"[-0.607222, 0.206273, -0.029083, 0.049955, -0.143107, -0.095648, -0.106457, -0.095008, -0.134924, 0.059869, -0.136412, -0.102625, -0.108776, -0.094988, -0.135542, 0.009021, -0.085768, 0.085601, -0.250506, -0.238206, -0.374357, -0.15557, -0.315215, 0.401335, 0.04998, 0.102677, 0.10646, 0.10408, 0.105013, 0.10494, 0.106326, 0.106697, 0.102712, 0.102654, 0.102154, 0.060505, 0.099405, 0.101898, 0.345614, 0.14571, 0.156656, 0.143655, 0.137929, 0.139959, 0.142427, 0.11914, 0.122513, 0.113606, 0.090683, 0.083038, 0.097236, 0.102401, 0.101289]"
CCOCOCc1c[nH]c(C(F)(F)F)nc1=O,"[-0.365419, 0.129744, -0.372506, 0.216363, -0.345493, 0.058389, -0.114513, 0.092447, -0.239272, 0.240439, 0.706538, -0.227378, -0.227378, -0.227378, -0.52445, 0.56427, -0.663547, 0.117525, 0.117525, 0.117525, 0.054629, 0.054629, 0.053843, 0.053843, 0.086164, 0.086164, 0.156331, 0.40097]"
CC(C)(C)Oc1nccc(NS(C)(=O)=O)c1OC1CC1,"[-0.427126, 0.446756, -0.427126, -0.427126, -0.303789, 0.357129, -0.44869, 0.11009, -0.296798, 0.228392, -0.526479, 1.338889, -0.57947, -0.648375, -0.648375, -0.021665, -0.274873, 0.160582, -0.268481, -0.268481, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.090045, 0.132041, 0.362809, 0.224976, 0.224976, 0.224976, 0.078533, 0.121917, 0.121917, 0.121917, 0.121917]"
CCCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC,"[-0.325859, -0.105416, -0.008191, -0.17246, 0.66464, -0.678098, -0.482483, 0.566202, -0.632156, -0.16493, 0.299613, -0.526668, 0.280163, -0.006522, 0.004369, 0.024409, -0.356575, 0.106118, 0.106118, 0.106118, 0.08036, 0.08036, 0.093092, 0.093092, 0.402651, 0.095757, 0.095757, 0.120179, 0.120179, 0.120179]"
N#CC(C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1,"[-0.518942, 0.369843, -0.218187, 0.506413, -0.453592, -0.198408, 0.117258, -0.170273, -0.154892, 0.046779, 0.035106, -0.095575, -0.227871, 0.300247, -0.172163, -0.227871, -0.095575, 0.243924, -0.178204, -0.017158, -0.139122, 0.114545, -0.413238, 0.208779, 0.175683, 0.141812, 0.116242, 0.14882, 0.14882, 0.116242, 0.136734, 0.126707, 0.131436, 0.095678]"
O=C1NC2(CCCN(C(=O)c3ccccn3)C2)N=C1c1ccccc1,"[-0.629206, 0.532635, -0.468682, 0.356773, -0.213973, -0.137164, -0.042463, -0.133573, 0.474879, -0.648039, 0.124068, -0.161306, -0.017097, -0.138795, 0.113951, -0.411676, -0.104562, -0.435156, 0.143812, 0.027864, -0.107548, -0.097408, -0.073559, -0.097408, -0.107548, 0.371883, 0.109191, 0.109191, 0.090715, 0.090715, 0.099244, 0.099244, 0.147167, 0.124537, 0.132576, 0.097916, 0.110403, 0.110403, 0.106654, 0.115765, 0.113159, 0.115765, 0.106654]"
CC(=O)c1c(N)c(-c2c(F)cccc2Cl)n(C)c1C,"[-0.463705, 0.555719, -0.638081, -0.325959, 0.184717, -0.676714, -0.078653, -0.122916, 0.278578, -0.152095, -0.23799, -0.032439, -0.19441, 0.142623, -0.121071, 0.01902, -0.227858, 0.199801, -0.397133, 0.144512, 0.144512, 0.144512, 0.327641, 0.327641, 0.149132, 0.126554, 0.140404, 0.125655, 0.125655, 0.125655, 0.135564, 0.135564, 0.135564]"
CC(C[NH3+])(Cc1cccs1)c1ccccc1F,"[-0.405352, 0.151164, -0.020132, -0.419202, -0.23011, 0.048122, -0.189945, -0.121984, -0.206489, 0.036167, -0.082087, -0.113115, -0.120504, -0.065991, -0.23376, 0.240212, -0.153703, 0.125597, 0.125597, 0.125597, 0.104977, 0.104977, 0.391343, 0.391343, 0.391343, 0.111199, 0.111199, 0.134984, 0.126987, 0.157403, 0.116863, 0.109527, 0.113712, 0.144064]"
CS(=O)(=O)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12,"[-0.553857, 1.270921, -0.639035, -0.639035, -0.272117, 0.031616, -0.286989, 0.07968, -0.150923, -0.110417, -0.11225, -0.141513, 0.01229, 0.104185, -0.135351, -0.020338, -0.280692, 0.168404, -0.199541, -0.119034, -0.139239, -0.142617, -0.04203, 0.211853, 0.211853, 0.211853, 0.112521, 0.130261, 0.113117, 0.105185, 0.105949, 0.108067, 0.077274, 0.123202, 0.364596, 0.125217, 0.103669, 0.103273, 0.109994]"
[O-]C(=O)CC(=O)N[C@H](Cc1ccccc1)CC(=O)N(O)C,"[-0.784977, 0.758306, -0.841504, -0.426108, 0.63902, -0.73626, -0.435476, 0.1893, -0.248254, 0.114254, -0.151554, -0.095769, -0.114487, -0.097988, -0.152404, -0.333668, 0.539241, -0.604996, 0.014373, -0.475253, -0.26017, 0.15929, 0.14956, 0.341847, 0.050916, 0.102398, 0.099111, 0.099517, 0.103626, 0.10619, 0.106208, 0.10954, 0.123039, 0.155878, 0.435539, 0.11983, 0.113827, 0.12806]"
CC(C)(C)C(NS(=O)(=O)Cc1ccon1)c1cccs1,"[-0.389235, 0.222655, -0.389235, -0.389235, 0.099874, -0.56037, 1.25574, -0.641378, -0.641378, -0.383595, 0.259582, -0.28283, 0.061352, -0.035646, -0.333885, -0.013625, -0.176735, -0.125199, -0.213884, 0.057594, 0.112764, 0.112764, 0.112764, 0.112764, 0.112764, 0.112764, 0.112764, 0.112764, 0.112764, 0.082225, 0.347099, 0.20065, 0.20065, 0.183032, 0.174092, 0.134312, 0.124259, 0.158234]"
Cc1cc(F)c2c(c1)C1(Nc3ccc(Cl)cc3C(=O)N1C)C(=O)N2,"[-0.369628, 0.179525, -0.287525, 0.215777, -0.146359, 0.064009, -0.086028, -0.177313, 0.198638, -0.442401, 0.248551, -0.180054, -0.115284, 0.120905, -0.151465, -0.141508, -0.152419, 0.51563, -0.644633, -0.162441, -0.212947, 0.516029, -0.598054, -0.363077, 0.120951, 0.120951, 0.120951, 0.155355, 0.121716, 0.359729, 0.146801, 0.137938, 0.133927, 0.121197, 0.121197, 0.121197, 0.390164]"
C[C@@H](CN1Cc2ccccc2C1=[NH2+])C[NH+]1CCCC1,"[-0.368131, 0.033147, -0.075663, -0.085369, -0.096318, 0.082621, -0.138428, -0.060728, -0.096825, -0.092403, -0.085788, 0.403309, -0.594018, -0.092123, -0.000133, -0.036987, -0.138608, -0.135725, -0.027704, 0.112561, 0.115112, 0.111965, 0.08781, 0.118989, 0.114519, 0.132616, 0.136022, 0.131506, 0.114528, 0.116619, 0.136266, 0.406649, 0.395231, 0.116899, 0.125512, 0.330416, 0.120616, 0.113313, 0.093268, 0.083027, 0.089307, 0.083466, 0.109729, 0.10993]"
Cn1c(=O)c2c(=O)n3ccccc3nc2n(C)c1=O,"[-0.207293, -0.178718, 0.562082, -0.613513, -0.388315, 0.551192, -0.592173, -0.11442, 0.064246, -0.150715, 0.014114, -0.200341, 0.386331, -0.52434, 0.389273, -0.122551, -0.209296, 0.60102, -0.625418, 0.127269, 0.127269, 0.127269, 0.142054, 0.156744, 0.139315, 0.158775, 0.126713, 0.126713, 0.126713]"
C[NH+]1CC(=O)N(c2ccsc2)CC12CCN(c1nncs1)C2,"[-0.249276, -0.007067, -0.202615, 0.528271, -0.627679, -0.135286, 0.165607, -0.196113, -0.18344, 0.111101, -0.287882, -0.130235, 0.202864, -0.238361, 0.000737, -0.10455, 0.263572, -0.411672, -0.258066, -0.023201, 0.033609, -0.120872, 0.158617, 0.158617, 0.158617, 0.347545, 0.187557, 0.187557, 0.146019, 0.169529, 0.187834, 0.13875, 0.13875, 0.13694, 0.13694, 0.086074, 0.086074, 0.184878, 0.130128, 0.130128]"
CC(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1,"[-0.344058, -0.066631, 0.571574, -0.669411, -0.440819, 0.168933, -0.422708, 0.80647, -0.269922, -0.262149, -0.261995, 0.012322, -0.107307, -0.231128, 0.294699, -0.174251, -0.230688, -0.106719, -0.022998, -0.245425, -0.245165, 0.116212, 0.111462, 0.118062, 0.086976, 0.343933, 0.066633, 0.163333, 0.1717, 0.117443, 0.147367, 0.146472, 0.134187, 0.076971, 0.111874, 0.110991, 0.111328, 0.112432]"
CC(C)(C)C([NH3+])c1nnc(-c2cccnc2F)o1,"[-0.406044, 0.236549, -0.406044, -0.406044, 0.017854, -0.455071, 0.341923, -0.316573, -0.329103, 0.368931, -0.162465, -0.012647, -0.156222, 0.155462, -0.46573, 0.451832, -0.15698, -0.196714, 0.123462, 0.123462, 0.123462, 0.123462, 0.123462, 0.123462, 0.123462, 0.123462, 0.123462, 0.160044, 0.407729, 0.407729, 0.407729, 0.142824, 0.146761, 0.113111]"
Cc1cc(N)n(-c2nc3ccccc3n2CC2CCCO2)n1,"[-0.390284, 0.298512, -0.446184, 0.381635, -0.679039, -0.024568, 0.375047, -0.565768, 0.154499, -0.171851, -0.117184, -0.111426, -0.178655, 0.083874, -0.083523, -0.099881, 0.195932, -0.187287, -0.152123, 0.078449, -0.368759, -0.463549, 0.134419, 0.134419, 0.134419, 0.174057, 0.359243, 0.359243, 0.126673, 0.107418, 0.109732, 0.120852, 0.09887, 0.09887, 0.050591, 0.09373, 0.09373, 0.084144, 0.084144, 0.05379, 0.05379]"
O=C1O[C@H]2C(=C1)CC[C@H]1[C@]2(C)C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C,"[-0.644776, 0.649316, -0.347225, 0.10419, 0.164694, -0.357476, -0.174483, -0.154168, -0.072689, 0.000849, -0.371531, 0.492176, -0.547167, -0.299098, -0.057803, 0.122553, -0.391314, -0.164266, -0.254746, 0.496975, -0.564766, 0.089543, -0.380366, -0.380366, 0.105123, 0.194068, 0.122342, 0.122342, 0.092018, 0.092018, 0.072404, 0.128818, 0.128818, 0.128818, 0.137564, 0.137564, 0.066245, 0.121274, 0.121274, 0.121274, 0.090928, 0.090928, 0.12073, 0.12073, 0.121111, 0.121111, 0.121111, 0.121111, 0.121111, 0.121111]"
CC(C)OCCC(C)(C#N)NS(=O)(=O)c1ccccc1,"[-0.408221, 0.293043, -0.408221, -0.364031, 0.068762, -0.241975, 0.327302, -0.426883, 0.285989, -0.470736, -0.617589, 1.211703, -0.652643, -0.652643, -0.124217, -0.070446, -0.085534, -0.050336, -0.085534, -0.070446, 0.118049, 0.118049, 0.118049, 0.029725, 0.118049, 0.118049, 0.118049, 0.05914, 0.05914, 0.120201, 0.120201, 0.143526, 0.143526, 0.143526, 0.3707, 0.134091, 0.126344, 0.123806, 0.126344, 0.134091]"
c1ccc2c(c1)nnn2C[NH2+]Cn1nnc2ccccc12,"[-0.100973, -0.069826, -0.174595, 0.078128, 0.115405, -0.13208, -0.301866, -0.124402, 0.053451, 0.04032, -0.243036, 0.04032, 0.053451, -0.124402, -0.301866, 0.115405, -0.13208, -0.100973, -0.069826, -0.174595, 0.078128, 0.118527, 0.121002, 0.153605, 0.138024, 0.170344, 0.170344, 0.366113, 0.366113, 0.170344, 0.170344, 0.138024, 0.118527, 0.121002, 0.153605]"
I/C=C1/OC(=O)CCC1c1ccccc1,"[-0.038212, -0.296707, 0.259627, -0.286023, 0.685235, -0.624798, -0.303207, -0.121344, -0.095563, 0.076259, -0.155971, -0.093817, -0.109391, -0.090708, -0.149549, 0.186146, 0.165428, 0.14804, 0.091852, 0.112738, 0.101271, 0.110638, 0.108348, 0.104277, 0.105745, 0.109685]"
CNC(=O)C1Sc2nnc(CCC3CCCCC3)n2N=C1C,"[-0.156099, -0.330161, 0.553172, -0.675857, -0.212109, 0.011584, 0.194226, -0.386553, -0.389112, 0.302855, -0.210529, -0.14579, 0.033204, -0.156506, -0.124585, -0.124837, -0.124585, -0.156506, 0.057334, -0.300108, 0.336572, -0.421795, 0.108425, 0.108425, 0.108425, 0.359436, 0.194918, 0.112923, 0.112923, 0.073994, 0.073994, 0.051006, 0.070235, 0.070235, 0.064026, 0.064026, 0.063948, 0.063948, 0.064026, 0.064026, 0.070235, 0.070235, 0.15226, 0.15226, 0.15226]"
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Oc1ccccc1,"[-0.684234, 0.669146, -0.400788, 0.199263, -0.190662, 0.525042, -0.600051, -0.276186, 0.151538, -0.185033, -0.116096, -0.127432, -0.116096, -0.185033, -0.116384, -0.186937, 0.153028, -0.291569, 0.266122, -0.234411, -0.070627, -0.146491, -0.070627, -0.234411, 0.406222, 0.063756, 0.083926, 0.083926, 0.069277, 0.069277, 0.068502, 0.068502, 0.069277, 0.069277, 0.083926, 0.083926, 0.089065, 0.089065, 0.100543, 0.100543, 0.087354, 0.130777, 0.107705, 0.105604, 0.107705, 0.130777]"
CC1OCc2c1nc(N)c(C#N)c2-c1ccnn1-c1ccccc1,"[-0.39658, 0.192293, -0.363993, 0.048934, -0.10431, 0.217566, -0.486987, 0.459002, -0.644045, -0.193163, 0.344596, -0.538053, 0.05588, 0.091046, -0.260142, 0.02014, -0.392769, 0.115506, 0.127475, -0.163125, -0.072088, -0.099697, -0.072088, -0.163125, 0.12576, 0.12576, 0.12576, 0.069822, 0.07478, 0.07478, 0.390873, 0.390873, 0.166954, 0.136094, 0.125497, 0.11577, 0.113737, 0.11577, 0.125497]"
COc1cc2nc(NC(=O)c3c(C)noc3C(C)C)[nH]c2cc1OC,"[-0.125466, -0.274318, 0.12894, -0.275143, 0.144014, -0.631946, 0.521745, -0.459201, 0.620487, -0.619889, -0.308701, 0.296902, -0.40417, -0.36255, -0.05629, 0.252456, 0.049333, -0.354463, -0.35192, -0.373704, 0.165001, -0.320522, 0.156423, -0.197755, -0.131293, 0.102346, 0.098665, 0.089017, 0.152064, 0.369748, 0.1641, 0.147293, 0.147122, 0.084538, 0.119123, 0.112308, 0.112953, 0.113974, 0.111801, 0.119323, 0.391986, 0.154739, 0.102762, 0.104054, 0.114117]"
[O-][N+](=O)c1cc(N=NN(c2cc([N+]([O-])=O)ccc2)CC(=O)N)ccc1,"[-0.418323, 0.599404, -0.42335, 0.062954, -0.178383, 0.189438, -0.251011, -0.026092, 0.035358, 0.15562, -0.195437, 0.071741, 0.600365, -0.425557, -0.414737, -0.128203, -0.061957, -0.124729, -0.225825, 0.643177, -0.696496, -0.680813, -0.129096, -0.059931, -0.121748, 0.149348, 0.139722, 0.141266, 0.135782, 0.136763, 0.135001, 0.176056, 0.392288, 0.388996, 0.134783, 0.133666, 0.139959]"
S=C1N(CC)C(C)=C(C(=O)OC)[C@H](c2cc(F)ccc2)N1,"[-0.735271, 0.42459, -0.132931, 0.032953, -0.352556, 0.296099, -0.421608, -0.290896, 0.606197, -0.626571, -0.229842, -0.132399, 0.1333, 0.071386, -0.276925, 0.309121, -0.17002, -0.236855, -0.049962, -0.171599, -0.331682, 0.089792, 0.089792, 0.114796, 0.114796, 0.114796, 0.148723, 0.148723, 0.148723, 0.111368, 0.111368, 0.111368, 0.089355, 0.141574, 0.144552, 0.112047, 0.120903, 0.372793]"
CN(C)c1c(C(=O)[O-])cc2ncn(C3CC3)c2c1F,"[-0.224206, -0.131563, -0.231957, 0.023223, -0.115463, 0.713513, -0.832563, -0.797484, -0.210273, 0.177382, -0.563469, 0.145921, -0.01198, 0.075243, -0.250571, -0.251366, -0.032993, 0.145903, -0.118989, 0.09893, 0.09893, 0.09893, 0.09893, 0.09893, 0.09893, 0.138268, 0.151773, 0.091274, 0.129199, 0.129199, 0.129199, 0.129199]"
Cc1cccc(CSc2ncc(N)cc2C(N)=O)c1,"[-0.375752, 0.165876, -0.174495, -0.093535, -0.169102, 0.119129, -0.17425, -0.204123, 0.147102, -0.410663, -0.015316, 0.282148, -0.683051, -0.202739, -0.088639, 0.637696, -0.659419, -0.722606, -0.219293, 0.119445, 0.117813, 0.11854, 0.110505, 0.107811, 0.104869, 0.121311, 0.11095, 0.114762, 0.378294, 0.38268, 0.157281, 0.387436, 0.393262, 0.116071]"
COc1cc(-c2nc(C#N)co2)cc(OC)c1OC,"[-0.13035, -0.202483, 0.18666, -0.264545, 0.019093, 0.381656, -0.472129, 0.084774, 0.314238, -0.472326, 0.026008, -0.137521, -0.264545, 0.18666, -0.202483, -0.13035, 0.02971, -0.221645, -0.142522, 0.107189, 0.107189, 0.107189, 0.136277, 0.190864, 0.136277, 0.107189, 0.107189, 0.107189, 0.10185, 0.10185, 0.10185]"
O=c1n(C)c(N2CCOCC2)cc(-c2ncncc2)c1,"[-0.71304, 0.518865, -0.069672, -0.223676, 0.290691, -0.207189, -0.070258, 0.049718, -0.358037, 0.049718, -0.070258, -0.33365, 0.120951, 0.280008, -0.447663, 0.28363, -0.441579, 0.166823, -0.212408, -0.343805, 0.125897, 0.125897, 0.125897, 0.095099, 0.095099, 0.074674, 0.074674, 0.074674, 0.074674, 0.095099, 0.095099, 0.149307, 0.09969, 0.117229, 0.157885, 0.149938]"
CNC(=O)C1C(=O)CC(C)(O)C(C(=O)NC)C1c1ccccc1,"[-0.169094, -0.358642, 0.566542, -0.714611, -0.265406, 0.568184, -0.557393, -0.376226, 0.41588, -0.444281, -0.615878, -0.224149, 0.566147, -0.707566, -0.371891, -0.167155, -0.006716, 0.064031, -0.144654, -0.090766, -0.107288, -0.090766, -0.144654, 0.105308, 0.105308, 0.105308, 0.364978, 0.152336, 0.151568, 0.151568, 0.13069, 0.13069, 0.13069, 0.435696, 0.121718, 0.358434, 0.103621, 0.103621, 0.103621, 0.068445, 0.115763, 0.107521, 0.106181, 0.107521, 0.115763]"
Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Br,"[-0.383969, 0.229013, -0.467572, 0.122532, -0.241489, 0.237949, -0.412595, 0.573585, -0.576825, -0.120914, -0.079696, -0.100442, -0.054017, -0.163849, 0.139625, -0.114484, -0.174099, -0.060297, 0.13335, 0.13335, 0.13335, 0.135614, 0.135614, 0.135614, 0.322904, 0.125474, 0.121539, 0.125583, 0.145152]"
FCCOc1nc2ccccc2nc1OCCF,"[-0.20805, 0.083162, 0.012092, -0.23885, 0.317016, -0.444037, 0.166065, -0.168601, -0.090266, -0.090266, -0.168601, 0.166065, -0.444037, 0.317016, -0.23885, 0.012092, 0.083162, -0.20805, 0.076326, 0.076326, 0.08987, 0.08987, 0.125046, 0.114033, 0.114033, 0.125046, 0.08987, 0.08987, 0.076326, 0.076326]"
CCc1nc(-c2c(C)noc2C)ncc1Br,"[-0.311003, -0.152418, 0.271852, -0.408986, 0.413353, -0.259384, 0.294807, -0.388603, -0.38137, -0.082596, 0.337484, -0.426751, -0.386446, 0.09731, -0.046082, -0.083329, 0.107149, 0.107149, 0.107149, 0.097011, 0.097011, 0.139016, 0.139016, 0.139016, 0.152929, 0.152929, 0.152929, 0.120853]"
O=C([O-])c1nnn(-c2ccc(Cl)cc2)c1C(=O)[O-],"[-0.787642, 0.696864, -0.819752, -0.036463, -0.294332, -0.150938, 0.11921, 0.141561, -0.137237, -0.137423, 0.151752, -0.142431, -0.137423, -0.137237, -0.020223, 0.693054, -0.771771, -0.774125, 0.12643, 0.145847, 0.145847, 0.12643]"
CCOC(=O)c1ccc(N(C)C)c(Br)c1,"[-0.36585, 0.121932, -0.272315, 0.604628, -0.626484, -0.066124, -0.069832, -0.153647, 0.152272, -0.173304, -0.222899, -0.222899, 0.03361, -0.084567, -0.127875, 0.119516, 0.119516, 0.119516, 0.072935, 0.072935, 0.118612, 0.128787, 0.097635, 0.097635, 0.097635, 0.097635, 0.097635, 0.097635, 0.135727]"
N#Cc1sc(=O)n(-c2ccc(F)cc2F)c1Cl,"[-0.469411, 0.334186, -0.153428, 0.060257, 0.459018, -0.503891, -0.144646, 0.026383, -0.102016, -0.234193, 0.341532, -0.154482, -0.353508, 0.268332, -0.126667, 0.209631, 0.011684, 0.157496, 0.165476, 0.208246]"
CCC(=O)N1C(c2ccccc2)=C(C)Sc2nnc(C)n21,"[-0.303189, -0.223046, 0.550959, -0.526155, -0.136106, 0.019415, 0.036363, -0.13059, -0.090248, -0.093465, -0.090248, -0.13059, 0.048791, -0.355209, 0.018381, 0.193798, -0.365703, -0.398693, 0.355262, -0.420668, -0.014908, 0.11061, 0.11061, 0.11061, 0.130834, 0.130834, 0.117181, 0.112089, 0.110161, 0.112089, 0.117181, 0.138543, 0.138543, 0.138543, 0.15934, 0.15934, 0.15934]"
CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCC2,"[-0.362889, 0.118904, -0.284789, 0.641917, -0.622203, -0.299861, 0.272577, -0.402501, -0.41848, 0.607915, -0.638081, -0.307278, 0.656685, -0.704064, -0.666261, 0.173934, -0.18959, -0.116178, -0.116178, -0.18959, 0.119417, 0.119417, 0.119417, 0.071775, 0.071775, 0.139999, 0.139999, 0.139999, 0.386079, 0.171937, 0.38063, 0.38063, 0.083534, 0.083534, 0.0677, 0.0677, 0.0677, 0.0677, 0.083534, 0.083534]"
IC[C@@]1(C)OO[C@@]2(OC)C[C@@H]1CCC2,"[-0.14083, -0.226995, 0.306573, -0.427447, -0.224662, -0.219975, 0.431036, -0.393005, -0.112315, -0.291016, -0.037824, -0.149725, -0.108258, -0.258192, 0.143916, 0.155147, 0.129291, 0.120608, 0.139996, 0.112803, 0.091444, 0.094985, 0.114348, 0.126661, 0.08695, 0.08371, 0.084931, 0.082382, 0.067292, 0.11131, 0.106862]"
Fc1c(-c2nn3c(=O)[nH]c4c(c3n2)C[NH2+]CC4)cccc1,"[-0.157532, 0.289169, -0.116106, 0.355219, -0.392275, -0.019973, 0.651765, -0.650673, -0.39993, 0.255137, -0.165812, 0.31215, -0.520037, -0.001901, -0.189051, 0.004476, -0.237017, -0.075735, -0.122319, -0.043486, -0.236187, 0.413367, 0.12119, 0.129334, 0.376083, 0.37219, 0.118439, 0.117742, 0.141266, 0.156174, 0.112635, 0.121667, 0.121803, 0.158228]"
CNC(=O)C12CCCN(c3ncccn3)C1CN(CC(C)C)C2,"[-0.157672, -0.363874, 0.521447, -0.628108, -0.040401, -0.159451, -0.147849, -0.017384, -0.233905, 0.502047, -0.498553, 0.166792, -0.24423, 0.166792, -0.498553, 0.08427, -0.090117, -0.223869, -0.06806, 0.101563, -0.362996, -0.362996, -0.082804, 0.101065, 0.101065, 0.101065, 0.345248, 0.087207, 0.087207, 0.084896, 0.084896, 0.077288, 0.077288, 0.103919, 0.138163, 0.103919, 0.064462, 0.073288, 0.073288, 0.062627, 0.062627, 0.047877, 0.100545, 0.100545, 0.100545, 0.100545, 0.100545, 0.100545, 0.078621, 0.078621]"
Cc1nnc2c(=O)n(CC(=O)N3CCCC(C)C3)c3cccnc3n12,"[-0.430009, 0.395286, -0.358848, -0.307401, 0.129251, 0.46106, -0.5803, -0.103555, -0.178808, 0.499827, -0.663689, -0.142339, -0.031771, -0.142429, -0.159131, 0.060301, -0.360273, -0.051758, 0.080263, -0.111609, -0.120401, 0.088794, -0.349072, 0.242191, -0.079816, 0.156285, 0.156285, 0.156285, 0.153876, 0.153876, 0.085339, 0.085339, 0.085362, 0.085362, 0.075514, 0.075514, 0.055527, 0.106766, 0.106766, 0.106766, 0.081177, 0.081177, 0.154944, 0.143491, 0.10858]"
Cn1ccnc1C(c1ccccn1)[NH+]1CC[NH2+]CC1,"[-0.234285, 0.060657, -0.130395, -0.046535, -0.479487, 0.204006, -0.045272, 0.190261, -0.172266, -0.014208, -0.139778, 0.105326, -0.404525, -0.020262, -0.076649, -0.035141, -0.193325, -0.035141, -0.076649, 0.132124, 0.132124, 0.132124, 0.152393, 0.12614, 0.143298, 0.145764, 0.123997, 0.132226, 0.100404, 0.325635, 0.144863, 0.144863, 0.139921, 0.139921, 0.379155, 0.379155, 0.139921, 0.139921, 0.144863, 0.144863]"
C[NH2+]CC=C(c1ccc(Cl)cc1)c1cccnc1,"[-0.200148, -0.146335, 0.001501, -0.182365, 0.021738, 0.048005, -0.120326, -0.155278, 0.152618, -0.150818, -0.155278, -0.120326, 0.02264, -0.079176, -0.132702, 0.099824, -0.420697, 0.059466, 0.129993, 0.129993, 0.129993, 0.368989, 0.368989, 0.107493, 0.107493, 0.129813, 0.12811, 0.139208, 0.139208, 0.12811, 0.127096, 0.131001, 0.093428, 0.098743]"
CC1=[NH+]CCN1S(=O)(=O)c1cc(C)c(C)cc1Br,"[-0.470208, 0.510941, -0.322034, 0.017286, -0.029029, -0.334681, 1.153384, -0.544562, -0.544562, -0.183791, -0.118747, 0.116353, -0.372513, 0.165766, -0.376628, -0.192245, 0.114522, -0.073603, 0.181259, 0.181259, 0.181259, 0.410783, 0.107941, 0.107941, 0.112231, 0.112231, 0.14629, 0.129109, 0.129109, 0.129109, 0.134656, 0.134656, 0.134656, 0.151863]"
CCOC(=O)C1=C(C)Nc2nnnn2C1c1c(F)cccc1F,"[-0.371796, 0.12268, -0.27499, 0.605478, -0.612156, -0.317205, 0.340882, -0.414052, -0.365767, 0.422671, -0.426878, -0.11246, -0.158893, 0.011174, 0.127232, -0.222857, 0.288095, -0.143452, -0.25314, -0.018716, -0.25314, 0.288095, -0.143452, 0.119219, 0.119219, 0.119219, 0.071334, 0.071334, 0.147923, 0.147923, 0.147923, 0.395142, 0.106718, 0.154791, 0.127107, 0.154791]"
CC(=CC(=O)[O-])c1cncc(-c2ccccc2C)c1,"[-0.373972, 0.171782, -0.349651, 0.747982, -0.858137, -0.814611, 0.021645, 0.057091, -0.417522, 0.054334, 0.043216, -0.005307, -0.144611, -0.108281, -0.101786, -0.162213, 0.12066, -0.378482, -0.12658, 0.126013, 0.126013, 0.126013, 0.129422, 0.094274, 0.09855, 0.111221, 0.107398, 0.107685, 0.110013, 0.1198, 0.1198, 0.1198, 0.12844]"
C[NH+](CC(=O)[O-])Cc1ccccc1I,"[-0.239274, 0.060546, -0.221124, 0.71138, -0.807291, -0.769472, -0.099403, 0.040937, -0.13018, -0.090197, -0.071329, -0.125203, 0.011053, -0.072583, 0.160308, 0.135829, 0.142307, 0.280404, 0.161176, 0.156298, 0.146247, 0.120455, 0.131413, 0.117802, 0.121992, 0.12791]"
Cc1cc(C[NH2+]C(C)(C)c2cn(-c3ccccc3)nn2)no1,"[-0.416669, 0.331941, -0.369269, 0.224562, -0.052379, -0.264248, 0.324158, -0.433101, -0.433101, 0.057091, -0.128625, 0.142163, 0.138147, -0.170358, -0.074191, -0.103432, -0.074191, -0.170358, -0.162032, -0.277555, -0.337118, -0.094548, 0.15015, 0.15015, 0.15015, 0.197659, 0.156589, 0.156589, 0.350847, 0.350847, 0.147009, 0.147009, 0.147009, 0.147009, 0.147009, 0.147009, 0.1948, 0.129039, 0.116455, 0.112289, 0.116455, 0.129039]"
S1CN(C(=O)CCCc2ccccc2)C(C[NH+]2CSCC2)C1,"[-0.188084, -0.05481, -0.211362, 0.559621, -0.576513, -0.281978, -0.094806, -0.169759, 0.10951, -0.164873, -0.099275, -0.121229, -0.09682, -0.16225, 0.123506, -0.106903, 0.012001, -0.073005, -0.122981, -0.165303, -0.023986, -0.206056, 0.103893, 0.136483, 0.131592, 0.120631, 0.077092, 0.070068, 0.086844, 0.08628, 0.109029, 0.104601, 0.105359, 0.102285, 0.109565, 0.109236, 0.132192, 0.112957, 0.346457, 0.15817, 0.143592, 0.119197, 0.137504, 0.127261, 0.128858, 0.134495, 0.121717]"
Cc1ccccc1S(=O)(=O)C(C)C(=O)N1c2ccccc2CC1C,"[-0.391024, 0.189898, -0.155788, -0.041338, -0.101035, -0.075399, -0.186871, 1.107246, -0.645247, -0.645247, -0.212288, -0.342316, 0.540338, -0.624351, -0.195155, 0.13479, -0.190617, -0.088399, -0.116542, -0.143423, 0.04185, -0.216852, 0.190263, -0.392221, 0.130103, 0.130103, 0.130103, 0.127952, 0.117458, 0.125895, 0.13378, 0.131986, 0.138647, 0.138647, 0.138647, 0.124748, 0.112494, 0.107324, 0.122898, 0.109679, 0.109679, 0.065737, 0.121283, 0.121283, 0.121283]"
NC(=O)CNC(=O)c1cccc(OCc2cc3ccccc3s2)c1,"[-0.713415, 0.645866, -0.702159, -0.115847, -0.369154, 0.560043, -0.687838, -0.01571, -0.150893, -0.065602, -0.21127, 0.27081, -0.242371, 0.03669, 0.024066, -0.232942, 0.063922, -0.141127, -0.112177, -0.103081, -0.141432, 0.011838, -0.028991, -0.265378, 0.402139, 0.402139, 0.122599, 0.122599, 0.323674, 0.115088, 0.115575, 0.13971, 0.098497, 0.098497, 0.144412, 0.120616, 0.107749, 0.110571, 0.124526, 0.137764]"
CC(C)c1cnc(NS(C)(=O)=O)c(OC2CC2)c1,"[-0.361671, 0.094875, -0.358577, 0.034135, 0.003365, -0.426917, 0.304552, -0.556822, 1.360414, -0.563826, -0.677283, -0.686139, 0.133577, -0.252936, 0.161885, -0.268933, -0.266141, -0.206878, 0.103367, 0.107877, 0.107564, 0.054665, 0.10228, 0.107644, 0.106959, 0.091531, 0.364418, 0.233783, 0.224417, 0.198174, 0.078878, 0.129427, 0.130312, 0.135043, 0.120408, 0.136572]"
Cc1ncc2c(c1CNC(=O)c1scc3c1CCCC3)CC[NH2+]C2,"[-0.412819, 0.2802, -0.469538, 0.06228, -0.026409, 0.071636, -0.076491, 0.009147, -0.388851, 0.574632, -0.637845, -0.210602, 0.065072, -0.258025, 0.061721, 0.040251, -0.147944, -0.118252, -0.123025, -0.147056, -0.207081, 0.002548, -0.18531, -0.038441, 0.136844, 0.136844, 0.136844, 0.101185, 0.094398, 0.094398, 0.332581, 0.168684, 0.08372, 0.08372, 0.073945, 0.073945, 0.073532, 0.073532, 0.084085, 0.084085, 0.115491, 0.115491, 0.110224, 0.110224, 0.372261, 0.372261, 0.125953, 0.125953]"
O=C(c1ccccc1)c1cccn1CC(=O)N1CCCCC1,"[-0.564988, 0.395566, -0.020731, -0.12283, -0.091509, -0.094304, -0.091509, -0.12283, -0.039604, -0.16653, -0.201773, -0.029742, 0.048753, -0.18084, 0.50725, -0.669927, -0.150045, -0.020059, -0.143209, -0.119717, -0.143209, -0.020059, 0.115942, 0.111686, 0.110572, 0.111686, 0.115942, 0.136494, 0.140347, 0.146824, 0.137399, 0.137399, 0.076857, 0.076857, 0.082209, 0.082209, 0.070647, 0.070647, 0.082209, 0.082209, 0.076857, 0.076857]"
COc1cc(OC)c(CC(C)(C)C(=O)[O-])c(OC)c1,"[-0.122439, -0.247471, 0.309722, -0.421074, 0.251764, -0.201021, -0.130401, -0.162897, -0.163878, 0.099447, -0.361167, -0.361167, 0.690418, -0.839923, -0.833502, 0.251764, -0.201021, -0.130401, -0.421074, 0.105704, 0.105704, 0.105704, 0.137549, 0.10453, 0.10453, 0.10453, 0.071866, 0.071866, 0.1052, 0.1052, 0.1052, 0.1052, 0.1052, 0.1052, 0.10453, 0.10453, 0.10453, 0.137549]"
C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O,"[-0.368507, -0.012347, -0.005685, -0.103702, 0.329973, -0.427756, -0.322715, 0.285896, -0.390477, -0.380978, 1.13461, -0.68492, -0.629628, -0.182423, -0.080655, -0.093288, -0.057944, -0.155196, 0.180035, -0.385589, 0.513626, -0.630777, 0.282335, 0.1417, 0.135162, 0.163024, 0.157037, 0.147217, 0.156406, 0.136172, 0.149322, 0.139139, 0.113216, 0.119895, 0.11907, 0.125806, 0.128577, 0.129802, 0.124567]"
COc1ccc(-c2cnc3ccccc3c2)nc1N,"[-0.137368, -0.200103, 0.13595, -0.164621, -0.155145, 0.197537, -0.014355, 0.107888, -0.457514, 0.209926, -0.17431, -0.077744, -0.095084, -0.133445, 0.035485, -0.120695, -0.485126, 0.351477, -0.799616, 0.110637, 0.110637, 0.110637, 0.13889, 0.139202, 0.081452, 0.118292, 0.114749, 0.111945, 0.117603, 0.131462, 0.345677, 0.345677]"
NC(=O)C1=NC=C(c2csc(NC(=O)C3CCCC3)n2)C1,"[-0.668766, 0.576267, -0.709108, 0.151186, -0.372421, -0.023685, 0.042774, 0.1848, -0.272695, 0.067697, 0.347065, -0.419114, 0.574114, -0.584508, -0.088022, -0.140979, -0.118311, -0.112461, -0.130002, -0.499942, -0.263225, 0.405705, 0.368259, 0.119088, 0.18848, 0.379143, 0.099541, 0.070587, 0.077561, 0.068939, 0.065201, 0.06697, 0.066424, 0.078259, 0.07318, 0.166443, 0.165557]"
[O-][N+](=O)c1cc(/C=N/NC(=O)C23CC4CC(C2)CC(C3)C4)c(O)cc1,"[-0.458176, 0.606073, -0.459132, 0.014179, -0.133222, -0.044683, 0.057905, -0.194575, -0.2672, 0.527103, -0.64766, 0.031631, -0.198169, 0.048466, -0.195513, 0.04973, -0.204259, -0.194181, 0.050175, -0.213292, -0.195882, 0.342287, -0.501902, -0.224484, -0.076226, 0.149798, 0.125693, 0.329047, 0.084621, 0.084621, 0.049933, 0.073582, 0.073582, 0.049933, 0.084621, 0.084621, 0.073582, 0.073582, 0.049933, 0.084621, 0.084621, 0.073582, 0.073582, 0.47205, 0.164146, 0.141252]"
Fc1c(F)c(C#N)c(N(CC)CC)c(F)c1C#N,"[-0.099786, 0.179617, 0.164365, -0.099979, -0.088795, 0.327945, -0.442843, 0.064057, -0.180354, 0.020796, -0.354911, 0.020796, -0.354911, 0.206223, -0.107249, -0.127896, 0.333015, -0.427869, 0.073991, 0.073991, 0.11197, 0.11197, 0.11197, 0.073991, 0.073991, 0.11197, 0.11197, 0.11197]"
S(=O)(=O)(N([C@H]1C[C@@H]2[N@H+](CCc3c2cccc3)CC1)C)N,"[1.335721, -0.668531, -0.663145, -0.324162, 0.131692, -0.246835, 0.086001, -0.037901, -0.03272, -0.190094, 0.061433, -0.004074, -0.14019, -0.104024, -0.099573, -0.152742, -0.031564, -0.217478, -0.213247, -0.820399, 0.075003, 0.117447, 0.121397, 0.124702, 0.333892, 0.121451, 0.110138, 0.116528, 0.107089, 0.121704, 0.109103, 0.109172, 0.114667, 0.123536, 0.117397, 0.116138, 0.10998, 0.107781, 0.14141, 0.100274, 0.411879, 0.421143]"
Cc1cccc2c1C(=O)C1(Cc3ccccc3C1=O)C2,"[-0.380922, 0.192499, -0.182498, -0.036901, -0.173949, 0.122558, -0.167338, 0.439806, -0.532267, -0.057902, -0.21754, 0.120262, -0.155293, -0.05132, -0.106939, -0.072728, -0.110238, 0.441901, -0.546144, -0.214197, 0.126127, 0.126127, 0.126127, 0.1198, 0.111031, 0.126929, 0.118275, 0.118275, 0.12819, 0.117946, 0.11599, 0.119101, 0.117617, 0.117617]"
O=C([O-])CCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)[O-],"[-0.86055, 0.752764, -0.843097, -0.278265, -0.138843, 0.037951, -0.418955, 0.544452, -0.677516, 0.030469, -0.199646, 0.045124, -0.191902, 0.045124, -0.191902, 0.045124, -0.191902, -0.199646, -0.199646, 0.68859, -0.817222, -0.79794, 0.104555, 0.104555, 0.08633, 0.08633, 0.076112, 0.299362, 0.080437, 0.080437, 0.049565, 0.071479, 0.071479, 0.049565, 0.071479, 0.071479, 0.049565, 0.071479, 0.071479, 0.080437, 0.080437, 0.080437, 0.080437]"
S1c2c(cc(C#N)cc2)N(C2=CCCC2=O)CC1(C)C,"[-0.13591, -0.008359, 0.15669, -0.210866, 0.038816, 0.335411, -0.542583, -0.144749, -0.119058, -0.129234, 0.004054, -0.056073, -0.126742, -0.269816, 0.457432, -0.563787, -0.088471, 0.223435, -0.384648, -0.399605, 0.133614, 0.13444, 0.133212, 0.152548, 0.105579, 0.107817, 0.132047, 0.135062, 0.081297, 0.100755, 0.131452, 0.129992, 0.12052, 0.117578, 0.12631, 0.121835]"
Clc1c2c(c(CC)cc1)[C@H]1N(C2=O)CC[NH2+]C1,"[-0.11439, 0.15384, -0.156564, -0.005391, 0.067784, -0.118455, -0.321477, -0.105982, -0.156968, 0.05976, -0.191604, 0.515033, -0.640282, -0.047755, -0.039863, -0.191493, -0.071653, 0.08629, 0.086512, 0.10511, 0.106861, 0.105377, 0.129389, 0.138165, 0.110553, 0.111434, 0.107842, 0.125541, 0.122502, 0.386196, 0.38067, 0.131399, 0.131619]"
O=c1nc(N2CCOCC2)ccn1C(c1ccccc1)c1ccccc1,"[-0.730574, 0.661224, -0.662006, 0.415326, -0.085393, -0.070725, 0.049141, -0.358495, 0.049141, -0.070725, -0.334997, 0.112062, -0.158825, 0.045681, 0.042327, -0.140356, -0.089692, -0.104179, -0.089692, -0.140356, 0.042327, -0.140356, -0.089692, -0.104179, -0.089692, -0.140356, 0.099181, 0.099181, 0.076472, 0.076472, 0.076472, 0.076472, 0.099181, 0.099181, 0.158163, 0.131614, 0.092138, 0.112075, 0.108315, 0.108488, 0.108315, 0.112075, 0.112075, 0.108315, 0.108488, 0.108315, 0.112075]"
COc1c(C)cc(C)cc1-c1[nH+]c2cccc(C)n2c1N,"[-0.128621, -0.249847, 0.131893, 0.073072, -0.36411, -0.21237, 0.159447, -0.372983, -0.202206, -0.039894, 0.030922, -0.306887, 0.321509, -0.22021, -0.022596, -0.223259, 0.277626, -0.417328, -0.104159, 0.257996, -0.66717, 0.110471, 0.099888, 0.091394, 0.126171, 0.11612, 0.124787, 0.121288, 0.119917, 0.120987, 0.119752, 0.128239, 0.377818, 0.173603, 0.130212, 0.146249, 0.142578, 0.149989, 0.161917, 0.360347, 0.357451]"
CCCC(C)NC(=O)C(C)S(=O)c1ccncc1N,"[-0.329356, -0.068059, -0.19064, 0.225057, -0.392005, -0.43396, 0.563351, -0.665561, -0.181218, -0.325372, 0.556073, -0.645588, -0.141837, -0.149735, 0.036973, -0.398597, -0.003481, 0.270475, -0.64931, 0.100179, 0.100179, 0.100179, 0.064396, 0.064396, 0.078653, 0.078653, 0.045805, 0.117322, 0.117322, 0.117322, 0.343261, 0.160207, 0.122086, 0.122086, 0.122086, 0.152444, 0.09522, 0.113117, 0.353938, 0.353938]"
C=CCN(Cn1nnc2ccccc12)C(=O)OC(C)(C)C,"[-0.322005, -0.05801, -0.025549, -0.260694, 0.045475, 0.068608, -0.141751, -0.341566, 0.124741, -0.141877, -0.098884, -0.077212, -0.158879, 0.075967, 0.701688, -0.66516, -0.336982, 0.453903, -0.433431, -0.433431, -0.433431, 0.138451, 0.138451, 0.110999, 0.093372, 0.093372, 0.123788, 0.123788, 0.136339, 0.116201, 0.119672, 0.115658, 0.127599, 0.127599, 0.127599, 0.127599, 0.127599, 0.127599, 0.127599, 0.127599, 0.127599]"
Cc1cc(C)c(Br)c(C(=O)NC2CCN(C(N)=O)C2)c1,"[-0.373861, 0.175989, -0.213653, 0.136604, -0.373981, 0.00711, -0.106275, -0.075726, 0.564094, -0.682895, -0.430252, 0.193588, -0.199455, -0.000133, -0.233799, 0.705422, -0.762311, -0.778177, -0.071314, -0.183099, 0.121832, 0.121832, 0.121832, 0.124014, 0.124301, 0.124301, 0.124301, 0.353321, 0.066991, 0.09962, 0.09962, 0.069714, 0.069714, 0.39619, 0.39619, 0.078267, 0.078267, 0.131819]"
O=S(=O)([O-])c1nc2ccccc2n1-c1ccccc1,"[-0.735329, 1.259826, -0.735329, -0.72671, 0.121986, -0.50983, 0.164264, -0.155678, -0.109341, -0.088497, -0.173403, 0.10362, -0.072333, 0.169191, -0.169459, -0.077041, -0.101601, -0.077041, -0.169459, 0.130441, 0.110655, 0.115073, 0.124277, 0.129487, 0.114869, 0.113003, 0.114869, 0.129487]"
O=C1c2c(cccc2)C2=C([C@H](n3nnc(CO)c3)C(C)(C)O2)C1=O,"[-0.468025, 0.369819, -0.058372, -0.006447, -0.087998, -0.054269, -0.075026, -0.063051, 0.273445, -0.25444, -0.005894, 0.158071, -0.185233, -0.358067, 0.129801, 0.091224, -0.614815, -0.163833, 0.356102, -0.433134, -0.433134, -0.22027, 0.352854, -0.535358, 0.13084, 0.129035, 0.127371, 0.126339, 0.148531, 0.074737, 0.074737, 0.443561, 0.189665, 0.140206, 0.140206, 0.140206, 0.140206, 0.140206, 0.140206]"
Cc1nn(C)cc1NS(=O)(=O)c1ccc(Cl)cc1,"[-0.366437, 0.154658, -0.500047, 0.245027, -0.258279, -0.229553, 0.104456, -0.530726, 1.223567, -0.642033, -0.642033, -0.136681, -0.042927, -0.148464, 0.184034, -0.120529, -0.148464, -0.042927, 0.1297, 0.1297, 0.1297, 0.12952, 0.12952, 0.12952, 0.156713, 0.365924, 0.14082, 0.157711, 0.157711, 0.14082]"
O=c1c2c(oc(O)c1)c1c(cc2)OC2([C@@H](O)[C@@H]1O)CCCC2,"[-0.668665, 0.491928, -0.179316, 0.247329, -0.208963, 0.554795, -0.520306, -0.512413, -0.199084, 0.268309, -0.221881, -0.045272, -0.287682, 0.250833, 0.091123, -0.58788, 0.201125, -0.61817, -0.21544, -0.11195, -0.11195, -0.21544, 0.494429, 0.196282, 0.146475, 0.117599, 0.06061, 0.422313, 0.061628, 0.429956, 0.096124, 0.096124, 0.071294, 0.071294, 0.071294, 0.071294, 0.096124, 0.096124]"
CCOC(=O)c1c(C(F)(F)F)[nH]c(=O)[nH]c1=O,"[-0.363885, 0.124243, -0.286049, 0.626908, -0.592664, -0.307449, 0.130391, 0.723738, -0.220045, -0.220045, -0.220045, -0.370643, 0.73781, -0.654755, -0.464857, 0.61576, -0.603488, 0.120779, 0.120779, 0.120779, 0.079095, 0.079095, 0.412549, 0.412]"
s1c(C(=O)N/N=C(/c2[nH]c(C)c(C(=O)OCC)c2C)C)ccc1,"[0.111423, -0.148873, 0.548307, -0.666728, -0.23097, -0.304645, 0.263194, -0.007432, -0.308349, 0.282561, -0.404746, -0.311225, 0.619955, -0.65304, -0.277288, 0.120503, -0.362752, 0.065896, -0.352608, -0.420936, -0.120762, -0.116259, -0.166359, 0.30736, 0.381691, 0.133865, 0.133865, 0.133865, 0.064015, 0.064015, 0.11658, 0.11658, 0.11658, 0.118166, 0.118166, 0.118166, 0.149758, 0.149758, 0.149758, 0.157818, 0.138055, 0.173072]"
CSC1=NN2C(=[NH+]C(C)=C(C(N)=O)[C@H]2C=Cc2ccccc2)N1,"[-0.348974, 0.018496, 0.263181, -0.333343, 0.026181, 0.464685, -0.379589, 0.295231, -0.405478, -0.285569, 0.650341, -0.677978, -0.711649, 0.117106, -0.181454, -0.097274, 0.092301, -0.141402, -0.099333, -0.101092, -0.099333, -0.141402, -0.345331, 0.157885, 0.157885, 0.157885, 0.398342, 0.145991, 0.145991, 0.145991, 0.390365, 0.390365, 0.113887, 0.119997, 0.117323, 0.113812, 0.109521, 0.108354, 0.109521, 0.113812, 0.42475]"
Brc1occc1C1COc2sccc21,"[-0.061701, 0.126201, -0.164863, 0.034651, -0.251693, -0.029034, -0.006858, 0.058099, -0.272563, 0.127025, 0.038406, -0.230929, -0.141097, -0.09677, 0.135108, 0.163524, 0.096276, 0.08793, 0.08793, 0.159721, 0.140636]"
C=CCN(CC(F)(F)F)C(=O)Nc1cccnc1OC,"[-0.330563, -0.05887, -0.04011, -0.20541, -0.239177, 0.772421, -0.258337, -0.258337, -0.258337, 0.635205, -0.655988, -0.429719, 0.107326, -0.124427, -0.16973, 0.086305, -0.476277, 0.331563, -0.211959, -0.122915, 0.140624, 0.140624, 0.103668, 0.110117, 0.110117, 0.152287, 0.152287, 0.32804, 0.1395, 0.127198, 0.091338, 0.103847, 0.103847, 0.103847]"
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]"
C#CCN(CC(C)C(=O)[O-])c1cccc(C(F)(F)F)c1,"[-0.389347, -0.006412, -0.011452, -0.227093, -0.042457, -0.086931, -0.341602, 0.719915, -0.820639, -0.856606, 0.184925, -0.172398, -0.066493, -0.123686, -0.117329, 0.762114, -0.257556, -0.257556, -0.257556, -0.185345, 0.277982, 0.114417, 0.114417, 0.069692, 0.069692, 0.07489, 0.109821, 0.109821, 0.109821, 0.124427, 0.118853, 0.123028, 0.136641]"
CCOC(=O)c1c(CC#N)nc2ccccc2c1C,"[-0.361811, 0.11815, -0.276307, 0.620571, -0.596122, -0.230236, 0.298362, -0.265785, 0.414747, -0.571331, -0.44626, 0.219136, -0.168078, -0.068781, -0.093314, -0.119998, -0.034803, 0.186223, -0.394875, 0.119454, 0.119454, 0.119454, 0.07486, 0.07486, 0.184364, 0.184364, 0.123317, 0.118108, 0.117088, 0.118195, 0.138998, 0.138998, 0.138998]"
O=S(=O)(Cc1noc2ccccc12)NC1(c2ccccc2F)CC1,"[-0.645788, 1.273936, -0.645788, -0.392059, 0.223889, -0.294156, -0.080689, 0.206185, -0.196192, -0.059806, -0.115947, -0.086397, -0.09644, -0.596545, 0.283849, -0.097038, -0.102463, -0.124535, -0.063312, -0.237242, 0.26654, -0.154565, -0.286786, -0.286786, 0.215729, 0.215729, 0.153526, 0.119521, 0.11807, 0.120797, 0.361326, 0.123231, 0.111696, 0.116154, 0.148076, 0.12607, 0.12607, 0.12607, 0.12607]"
Cc1ccn2c(NC(=O)c3nc(-c4ccco4)sc3C)nnc2c1,"[-0.379858, 0.209201, -0.200367, 0.025915, -0.05782, 0.391503, -0.460287, 0.572244, -0.614661, -0.018081, -0.361627, 0.120746, 0.134743, -0.185122, -0.197259, 0.047546, -0.160151, 0.055552, 0.102477, -0.365136, -0.389212, -0.421463, 0.309678, -0.261579, 0.131181, 0.131181, 0.131181, 0.147191, 0.15281, 0.357138, 0.163336, 0.156476, 0.14422, 0.142215, 0.142215, 0.142215, 0.161663]"
S(=O)(=O)(c1ccc(-c2ccccc2)cc1)C[N+](=O)[O-],"[1.122347, -0.62598, -0.62598, -0.133407, -0.060528, -0.130917, 0.104028, 0.043528, -0.137346, -0.092158, -0.099809, -0.092158, -0.137346, -0.130917, -0.060528, -0.358597, 0.670526, -0.401606, -0.403572, 0.138541, 0.135083, 0.113096, 0.109914, 0.109784, 0.109914, 0.113096, 0.135083, 0.138541, 0.223685, 0.223685]"
CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Nc1ccccc1,"[-0.40555, 0.147589, -0.223064, -0.180084, 0.247099, -0.193282, -0.094216, 0.015104, 0.605677, -0.475948, -0.476964, -0.087691, -0.185194, 0.446132, -0.620858, 0.001806, -0.262325, -0.359364, 0.210011, -0.206601, -0.077719, -0.137735, -0.07943, -0.205387, 0.155569, 0.156669, 0.149377, 0.321418, 0.158082, 0.136757, 0.140733, 0.124161, 0.129739, 0.141563, 0.10908, 0.321521, 0.100135, 0.111707, 0.103117, 0.106366, 0.131998]"
O=C(OC1CC2[NH+](C)C(C1)CC2)n1c2c([nH]c1=O)cc(OC)cc2,"[-0.62222, 0.737139, -0.314037, 0.236315, -0.273729, 0.127633, -0.032826, -0.240613, 0.136112, -0.25682, -0.18925, -0.180239, -0.288541, 0.065254, 0.193366, -0.407687, 0.67522, -0.66761, -0.326429, 0.270887, -0.245646, -0.128561, -0.236497, -0.136678, 0.072525, 0.123909, 0.133704, 0.102967, 0.335767, 0.144627, 0.146733, 0.1432, 0.103012, 0.124071, 0.131983, 0.090888, 0.095003, 0.095061, 0.105145, 0.406472, 0.162968, 0.105203, 0.103626, 0.113826, 0.134828, 0.129942]"
Cn1c(=O)c2sc3c(c2n(CC[NH+]2CCCCC2)c1=O)CCCC3,"[-0.20539, -0.163512, 0.52178, -0.640135, -0.266848, 0.062785, 0.033133, -0.030449, 0.149165, -0.122899, -0.041346, -0.071386, -0.018411, -0.030959, -0.150182, -0.127286, -0.15234, -0.041134, 0.580355, -0.601721, -0.157777, -0.123799, -0.117137, -0.152992, 0.124849, 0.124849, 0.124849, 0.115067, 0.115067, 0.117556, 0.117556, 0.338155, 0.114806, 0.114806, 0.092405, 0.092405, 0.075932, 0.075932, 0.092405, 0.092405, 0.114806, 0.114806, 0.096701, 0.096701, 0.077557, 0.077557, 0.079258, 0.079258, 0.101398, 0.101398]"
CCc1cnc(NC(=O)N2CCOCC2C2CC2)s1,"[-0.323956, -0.093059, -0.011324, -0.034944, -0.520784, 0.354194, -0.442275, 0.635735, -0.654706, -0.230967, -0.058245, 0.050529, -0.338058, 0.020402, 0.087233, -0.064272, -0.237223, -0.237223, -0.014138, 0.103586, 0.103586, 0.103586, 0.089511, 0.089511, 0.123164, 0.371044, 0.105166, 0.105166, 0.074183, 0.074183, 0.077198, 0.077198, 0.071693, 0.088122, 0.114046, 0.114046, 0.114046, 0.114046]"
[O-]C(=O)c1c(C2C(C#N)=C(C)NC(C)=C2C#N)c(OC)cc(OC)c1,"[-0.813804, 0.702265, -0.800155, -0.047007, -0.131642, 0.029415, -0.173606, 0.359896, -0.612357, 0.312202, -0.416979, -0.336635, 0.314575, -0.41741, -0.176983, 0.357483, -0.609664, 0.253669, -0.190357, -0.127016, -0.386086, 0.304105, -0.241202, -0.126347, -0.30538, 0.082646, 0.153919, 0.152063, 0.144725, 0.36253, 0.151974, 0.15333, 0.144805, 0.112299, 0.104846, 0.106776, 0.144674, 0.113078, 0.105496, 0.106241, 0.13962]"
CCC(C)C(NC(=O)C1CC1(Cl)Cl)C(=O)OC,"[-0.319573, -0.118149, 0.034763, -0.36579, -0.020537, -0.417562, 0.613273, -0.689742, -0.222609, -0.285551, 0.263188, -0.141304, -0.141304, 0.594983, -0.571666, -0.237484, -0.134811, 0.10008, 0.10008, 0.10008, 0.072551, 0.072551, 0.072774, 0.113469, 0.113469, 0.113469, 0.096855, 0.339654, 0.177468, 0.168101, 0.168101, 0.117058, 0.117058, 0.117058]"
Cc1cccc(C(=O)NC2=NCCCN2c2cccc(F)c2)c1,"[-0.378938, 0.168935, -0.15155, -0.088304, -0.125883, -0.045546, 0.583911, -0.654089, -0.487065, 0.493009, -0.549229, 0.042711, -0.187424, -0.006543, -0.237412, 0.216047, -0.212303, -0.038467, -0.254956, 0.315267, -0.168605, -0.323978, -0.182423, 0.122385, 0.122385, 0.122385, 0.118599, 0.113942, 0.122231, 0.370691, 0.077494, 0.077494, 0.094243, 0.094243, 0.086356, 0.086356, 0.116211, 0.116078, 0.147004, 0.16554, 0.119206]"
CC(C)(C)c1ccnc(S(N)(=O)=O)c1OC1CC1,"[-0.386876, 0.248543, -0.386876, -0.386876, 0.016885, -0.144372, 0.095974, -0.319423, -0.06346, 1.263491, -0.799034, -0.663411, -0.663411, 0.188698, -0.277454, 0.157772, -0.263513, -0.263513, 0.113687, 0.113687, 0.113687, 0.113687, 0.113687, 0.113687, 0.113687, 0.113687, 0.113687, 0.135633, 0.104338, 0.405902, 0.405902, 0.063579, 0.127081, 0.127081, 0.127081, 0.127081]"
CC(=O)C1C(=O)c2ccccc2CC1c1ccccc1,"[-0.485893, 0.579815, -0.573426, -0.267827, 0.482469, -0.544898, -0.109215, -0.075982, -0.111737, -0.05155, -0.159859, 0.124205, -0.209737, -0.008973, 0.065118, -0.150819, -0.090125, -0.112021, -0.090125, -0.150819, 0.161821, 0.161821, 0.161821, 0.146752, 0.10874, 0.117395, 0.115858, 0.122936, 0.110143, 0.110143, 0.077388, 0.112924, 0.106615, 0.107505, 0.106615, 0.112924]"
COc1cccc2c1-c1c(C)cccc1C2CC[NH3+],"[-0.140583, -0.176416, 0.224372, -0.259314, -0.069141, -0.195853, 0.05194, -0.099197, -0.034047, 0.129256, -0.368882, -0.184173, -0.096227, -0.170299, 0.034867, -0.044663, -0.179742, 0.051596, -0.445054, 0.110688, 0.101209, 0.101393, 0.124291, 0.108278, 0.114856, 0.117486, 0.117415, 0.100107, 0.106598, 0.101536, 0.111428, 0.091108, 0.09458, 0.090199, 0.092743, 0.093317, 0.403185, 0.391819, 0.399325]"
CNC(=O)C(n1cc(C#N)c(=O)[nH]c1=O)C(C)(C)C,"[-0.162874, -0.340474, 0.524783, -0.623313, -0.087049, -0.1039, 0.112442, -0.220247, 0.357187, -0.52156, 0.592114, -0.625869, -0.457117, 0.66224, -0.607334, 0.24324, -0.395541, -0.395541, -0.395541, 0.107504, 0.107504, 0.107504, 0.358644, 0.120757, 0.161163, 0.410573, 0.118967, 0.118967, 0.118967, 0.118967, 0.118967, 0.118967, 0.118967, 0.118967, 0.118967]"
Cc1cc(-c2cn3cc(C(=O)NCCO)nc3c(=O)n2C)c(C)o1,"[-0.407907, 0.280128, -0.320478, -0.130063, 0.147623, -0.151502, 0.08596, -0.10616, 0.046961, 0.537836, -0.67873, -0.387146, -0.014474, 0.101891, -0.634821, -0.492502, 0.139499, 0.43419, -0.639777, -0.047202, -0.220805, 0.253275, -0.406268, -0.226067, 0.137111, 0.137111, 0.137111, 0.166005, 0.175051, 0.190437, 0.359081, 0.084622, 0.084622, 0.062126, 0.062126, 0.438276, 0.128449, 0.128449, 0.128449, 0.139172, 0.139172, 0.139172]"
C[NH+]1CCC(c2cccc(OC(=O)CO)c2C2CCC2)CC1,"[-0.245875, 0.031407, -0.0337, -0.18457, -0.007969, 0.040371, -0.164163, -0.080311, -0.21603, 0.206744, -0.280677, 0.612914, -0.570101, -0.041757, -0.593197, -0.068415, 0.01957, -0.166312, -0.127339, -0.166312, -0.18457, -0.0337, 0.140186, 0.140186, 0.140186, 0.344243, 0.113748, 0.113748, 0.099388, 0.099388, 0.06154, 0.11395, 0.11356, 0.135111, 0.123837, 0.123837, 0.439538, 0.067591, 0.078303, 0.078303, 0.072236, 0.072236, 0.078303, 0.078303, 0.099388, 0.099388, 0.113748, 0.113748]"
O=C([O-])CS(=O)(=O)c1c(F)c(F)nc(F)c1Cl,"[-0.79737, 0.781378, -0.797643, -0.495394, 1.191362, -0.6302, -0.6302, -0.163522, 0.142678, -0.090042, 0.3675, -0.123843, -0.438842, 0.409521, -0.13226, -0.00595, -0.020043, 0.216436, 0.216436]"
COc1cc(Cl)c(C(C)=CCCC[NH3+])cc1Cl,"[-0.123486, -0.221873, 0.216697, -0.287657, 0.127383, -0.128315, -0.005629, 0.093935, -0.364733, -0.169387, -0.110845, -0.164561, 0.050322, -0.452406, -0.176725, 0.039681, -0.123857, 0.11042, 0.11042, 0.11042, 0.154358, 0.11899, 0.11899, 0.11899, 0.098626, 0.081133, 0.081133, 0.088478, 0.088478, 0.090088, 0.090088, 0.399247, 0.399247, 0.399247, 0.143101]"
O=C([O-])C1(c2ccc(Cl)nn2)CCCCCC1,"[-0.809093, 0.687713, -0.804573, -0.046405, 0.208054, -0.09204, -0.127542, 0.2694, -0.111176, -0.310808, -0.215689, -0.158365, -0.122574, -0.11336, -0.11336, -0.122574, -0.158365, 0.147159, 0.166913, 0.077299, 0.077299, 0.064671, 0.064671, 0.064702, 0.064702, 0.064702, 0.064702, 0.064671, 0.064671, 0.077299, 0.077299]"
Cc1cc(-c2ccccc2)nc2c1C(=O)CC([NH3+])C2,"[-0.38346, 0.246811, -0.260039, 0.267332, 0.015988, -0.127466, -0.094073, -0.091408, -0.094073, -0.127466, -0.476689, 0.298474, -0.214787, 0.510421, -0.549845, -0.340535, 0.225507, -0.483539, -0.280235, 0.131612, 0.131612, 0.131612, 0.140736, 0.112546, 0.112412, 0.110436, 0.112412, 0.112546, 0.148179, 0.148179, 0.093553, 0.403947, 0.403947, 0.403947, 0.130702, 0.130702]"
Cc1nn(Cc2occc2C(=O)[O-])c(C)c1Br,"[-0.380889, 0.224842, -0.484962, 0.136159, -0.121762, 0.2011, -0.168799, 0.027326, -0.217822, -0.184654, 0.710864, -0.827857, -0.801639, 0.155196, -0.375374, -0.155462, -0.076512, 0.132098, 0.132098, 0.132098, 0.127354, 0.127354, 0.132799, 0.150303, 0.135381, 0.135381, 0.135381]"
Cc1nc(Cl)sc1S(=O)(=O)N1CC(C)CC1=O,"[-0.408624, 0.362303, -0.418534, 0.227151, 0.001129, 0.165076, -0.335869, 1.195769, -0.567258, -0.567258, -0.349165, -0.046329, 0.090747, -0.364569, -0.317317, 0.613398, -0.633913, 0.151529, 0.151529, 0.151529, 0.096235, 0.096235, 0.065445, 0.114412, 0.114412, 0.114412, 0.148762, 0.148762]"
CC(C)(C)OC(=O)N1CCn2cccc2C1C[NH3+],"[-0.432913, 0.454771, -0.432913, -0.432913, -0.342941, 0.69344, -0.613916, -0.299398, -0.043437, -0.056787, 0.020528, -0.119698, -0.233315, -0.28014, 0.043816, 0.058702, 0.013714, -0.439166, 0.127119, 0.127119, 0.127119, 0.127119, 0.127119, 0.127119, 0.127119, 0.127119, 0.127119, 0.101682, 0.101682, 0.092594, 0.092594, 0.129714, 0.132934, 0.146441, 0.105589, 0.101378, 0.101378, 0.397502, 0.397502, 0.397502]"
CCC[NH+]1CCC(C[NH3+])(N2CCc3ccccc32)CC1,"[-0.324347, -0.103141, -0.040976, -0.019082, -0.026113, -0.253144, 0.194972, -0.039069, -0.41552, -0.229112, -0.026028, -0.169448, 0.021847, -0.146381, -0.145748, -0.103287, -0.214195, 0.136719, -0.253144, -0.026113, 0.106685, 0.106685, 0.106685, 0.084329, 0.084329, 0.1069, 0.1069, 0.335065, 0.111447, 0.111447, 0.130179, 0.130179, 0.108202, 0.108202, 0.390536, 0.390536, 0.390536, 0.075787, 0.075787, 0.09666, 0.09666, 0.110906, 0.100885, 0.105821, 0.12671, 0.130179, 0.130179, 0.111447, 0.111447]"
O=S(=O)(c1ccccc1)N1CC2C=CCC(C=C2)C1,"[-0.635738, 1.123841, -0.635738, -0.118341, -0.083667, -0.08518, -0.064357, -0.08518, -0.083667, -0.334484, -0.044436, 0.027072, -0.150697, -0.123095, -0.161107, 0.037002, -0.170024, -0.135542, -0.065193, 0.127987, 0.125835, 0.120752, 0.125835, 0.127987, 0.08681, 0.08681, 0.099342, 0.121295, 0.10144, 0.097997, 0.097997, 0.070598, 0.108552, 0.122433, 0.08343, 0.08343]"
s1c2nc([C@@H](NC(=O)/C=C/c3ncccc3)C)oc(=O)c2c(C)c1,"[0.116714, 0.190793, -0.460717, 0.442379, 0.11475, -0.419367, 0.608414, -0.679006, -0.233901, -0.106671, 0.258237, -0.453841, 0.113785, -0.149324, -0.02806, -0.173633, -0.375268, -0.291265, 0.630964, -0.591765, -0.241149, 0.1748, -0.367404, -0.255322, 0.099078, 0.350102, 0.159691, 0.124475, 0.092329, 0.129984, 0.124168, 0.131369, 0.131004, 0.131004, 0.131004, 0.12857, 0.12857, 0.12857, 0.185936]"
NC(=NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccncc1,"[-0.621586, 0.514394, -0.677701, 1.256521, -0.653224, -0.653224, -0.170168, -0.174948, 0.059975, -0.036162, 0.137141, 0.05619, -0.001754, 0.035129, -0.15202, 0.11076, -0.411309, 0.11076, -0.15202, 0.379519, 0.379519, 0.183888, 0.138948, 0.101213, 0.101213, 0.138948]"
S(=O)(=O)(N[C@@H](CSC)CO)c1ccc(C)cc1,"[1.216745, -0.666941, -0.666941, -0.597377, 0.15408, -0.222534, -0.112824, -0.359555, 0.087006, -0.617142, -0.142037, -0.063905, -0.155007, 0.202423, -0.387594, -0.155007, -0.063905, 0.360633, 0.068856, 0.124543, 0.124543, 0.14141, 0.14141, 0.14141, 0.069465, 0.069465, 0.39548, 0.12944, 0.132672, 0.129693, 0.129693, 0.129693, 0.132672, 0.12944]"
O=C1N(C)/C(=N\C)N(C)/C1=C/c1c2c([nH]c1)cccc2,"[-0.586352, 0.478157, -0.157509, -0.190645, 0.402373, -0.514042, -0.149399, -0.182262, -0.203479, -0.014609, -0.122594, -0.0683, -0.037831, 0.162633, -0.27656, 0.003674, -0.199122, -0.115785, -0.135296, -0.143272, 0.121225, 0.121225, 0.121225, 0.094991, 0.094991, 0.094991, 0.109019, 0.109019, 0.109019, 0.130444, 0.371549, 0.125503, 0.1281, 0.103856, 0.102088, 0.11297]"
CCCN1c2cc(Cl)c(Cl)cc2NC1C1C=CC=NC1=O,"[-0.324733, -0.109281, -0.023191, -0.179089, 0.121885, -0.273794, 0.079201, -0.131505, 0.062649, -0.137267, -0.255132, 0.161508, -0.458248, 0.251695, -0.21653, 0.014929, -0.190132, 0.259706, -0.549659, 0.609191, -0.571215, 0.102829, 0.102829, 0.102829, 0.077211, 0.077211, 0.087493, 0.087493, 0.148417, 0.156254, 0.304049, 0.055356, 0.193297, 0.10582, 0.144937, 0.11299]"
C[NH+]1CC[NH+](CCc2ccc3n2CC[NH2+]C3)CC1,"[-0.24862, 0.04496, -0.084345, -0.083865, -0.008099, -0.028772, -0.212052, 0.117654, -0.288342, -0.280017, 0.071704, -0.046978, -0.059061, -0.028867, -0.189072, -0.051942, -0.083865, -0.084345, 0.146976, 0.146976, 0.146976, 0.338388, 0.149176, 0.149176, 0.152347, 0.152347, 0.335237, 0.118935, 0.118935, 0.113555, 0.113555, 0.137932, 0.140765, 0.1112, 0.1112, 0.124835, 0.124835, 0.378224, 0.378224, 0.125542, 0.125542, 0.152347, 0.152347, 0.149176, 0.149176]"
CCOC(=O)c1csc(C([NH3+])C(=O)OC(C)(C)C)n1,"[-0.363273, 0.121219, -0.271951, 0.590018, -0.611179, 0.049239, -0.188108, 0.172615, 0.129552, 0.010618, -0.424078, 0.581215, -0.518149, -0.320731, 0.452544, -0.424858, -0.439934, -0.440327, -0.361438, 0.119259, 0.119259, 0.119259, 0.074778, 0.074778, 0.206914, 0.184097, 0.394396, 0.394396, 0.394396, 0.130608, 0.130608, 0.130608, 0.130608, 0.130608, 0.130608, 0.130608, 0.130608, 0.130608]"
CN(C)C(=O)NC(Nc1ccccn1)C(Cl)(Cl)Cl,"[-0.218671, -0.177598, -0.218671, 0.65449, -0.68021, -0.49806, 0.228739, -0.448669, 0.407751, -0.252678, -0.025455, -0.207644, 0.109877, -0.47096, 0.240164, -0.117172, -0.117172, -0.117172, 0.111348, 0.111348, 0.111348, 0.111348, 0.111348, 0.111348, 0.344877, 0.081898, 0.349516, 0.142756, 0.11747, 0.118699, 0.085807]"
O=C(NN)C(Nc1cc2c(cc(OC)cc2)cc1)C,"[-0.669434, 0.507014, -0.235215, -0.57367, 0.078897, -0.463639, 0.234833, -0.278604, 0.060788, 0.068813, -0.311676, 0.251269, -0.25275, -0.128797, -0.21215, -0.128434, -0.133485, -0.199318, -0.373852, 0.338579, 0.309272, 0.307762, 0.093545, 0.286976, 0.131399, 0.131365, 0.111495, 0.101489, 0.101667, 0.129751, 0.115397, 0.116223, 0.123991, 0.119164, 0.120022, 0.121314]"
CC(=O)N1c2ncnn2C2(CCCCC2)C2CCCCC12,"[-0.493325, 0.643858, -0.647724, -0.246188, 0.392396, -0.570859, 0.158267, -0.344299, 0.005913, 0.192399, -0.197704, -0.113186, -0.118906, -0.113186, -0.197704, -0.094928, -0.144561, -0.124269, -0.113939, -0.184303, 0.101267, 0.168541, 0.168541, 0.168541, 0.143901, 0.092354, 0.092354, 0.066286, 0.066286, 0.065054, 0.065054, 0.066286, 0.066286, 0.092354, 0.092354, 0.079522, 0.079444, 0.079444, 0.075725, 0.075725, 0.073534, 0.073534, 0.085792, 0.085792, 0.088275]"
COc1ncnc(Sc2c(F)c(F)c(F)c(F)c2C(C)=O)c1N,"[-0.132225, -0.197027, 0.363242, -0.509624, 0.250228, -0.426528, 0.122056, -0.01241, -0.057875, 0.161367, -0.108496, 0.095049, -0.089228, 0.10966, -0.0915, 0.168184, -0.10623, -0.161708, 0.568357, -0.500105, -0.518752, 0.082131, -0.651744, 0.11052, 0.11052, 0.11052, 0.092502, 0.171302, 0.171302, 0.171302, 0.352604, 0.352604]"
CC(C)(C)OC(=O)N1CCC2(C1)Nc1cccnc1-n1cccc12,"[-0.430406, 0.451, -0.430406, -0.430406, -0.351138, 0.68767, -0.679561, -0.219098, -0.002014, -0.223347, 0.227707, -0.084001, -0.440388, 0.137111, -0.151595, -0.151115, 0.058692, -0.441203, 0.234496, -0.035368, -0.095284, -0.199877, -0.238404, 0.055623, 0.125274, 0.125274, 0.125274, 0.125274, 0.125274, 0.125274, 0.125274, 0.125274, 0.125274, 0.073112, 0.073112, 0.106551, 0.106551, 0.086288, 0.086288, 0.335198, 0.145089, 0.126179, 0.090762, 0.118717, 0.136768, 0.139223]"
COc1c(Cl)c(OC)c2c(c1OC)CNCC2(C)C,"[-0.130926, -0.23062, 0.076474, -0.068866, -0.06152, 0.132143, -0.231146, -0.133165, -0.070856, -0.054437, 0.104113, -0.195858, -0.132775, 0.004432, -0.473434, -0.028996, 0.201469, -0.379834, -0.393496, 0.099411, 0.099411, 0.099411, 0.097697, 0.097697, 0.097697, 0.101218, 0.101218, 0.101218, 0.062383, 0.062383, 0.280797, 0.062406, 0.062406, 0.106991, 0.106991, 0.106991, 0.106991, 0.106991, 0.106991]"
COc1cc2c(cc1O)CC[NH2+]C2c1cccnc1N,"[-0.117996, -0.233616, 0.145025, -0.248758, -0.027014, 0.0594, -0.290623, 0.222777, -0.514091, -0.186705, 0.009212, -0.230892, 0.097476, -0.14365, -0.048871, -0.200768, 0.128156, -0.52945, 0.424166, -0.680878, 0.09719, 0.09719, 0.09719, 0.136737, 0.150155, 0.455014, 0.107506, 0.107506, 0.104123, 0.104123, 0.367885, 0.367885, 0.121301, 0.1129, 0.121116, 0.089229, 0.365028, 0.365028]"
CC1(C)CNC(=O)C2[NH2+]C(C3=CC=CC4N=CC=C34)N=C2C1,"[-0.39513, 0.210436, -0.39513, -0.047478, -0.377372, 0.545267, -0.652, -0.05404, -0.257612, 0.243647, -0.045452, -0.070328, -0.122454, -0.086196, 0.107348, -0.50782, 0.150159, -0.216779, 0.047249, -0.454373, 0.299918, -0.278322, 0.116978, 0.116978, 0.116978, 0.116978, 0.116978, 0.116978, 0.099104, 0.099104, 0.371, 0.168332, 0.368165, 0.368165, 0.128552, 0.120268, 0.120276, 0.121686, 0.152433, 0.117656, 0.154613, 0.13262, 0.13262]"
CC(C)(C)OC(=O)N1CC(C[NH+]2CCOCC2)C1,"[-0.43243, 0.456729, -0.43243, -0.43243, -0.356026, 0.704955, -0.672839, -0.277613, -0.045006, -0.028731, -0.083457, -0.00035, -0.08867, 0.043264, -0.351578, 0.043264, -0.08867, -0.045006, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.126406, 0.092395, 0.092395, 0.104673, 0.127545, 0.127545, 0.340923, 0.135316, 0.135316, 0.084461, 0.084461, 0.084461, 0.084461, 0.135316, 0.135316, 0.092395, 0.092395]"
C[NH2+]CC(O)(c1ccc2c(c1)OCCO2)C(C)C,"[-0.197479, -0.119477, -0.119273, 0.255644, -0.590368, 0.004721, -0.139673, -0.192784, 0.142298, 0.147061, -0.229674, -0.271644, 0.018908, 0.018412, -0.272918, 0.046501, -0.356437, -0.356437, 0.132755, 0.132755, 0.132755, 0.342448, 0.342448, 0.118375, 0.118375, 0.429674, 0.114483, 0.135178, 0.134298, 0.094506, 0.094506, 0.094506, 0.094506, 0.066963, 0.105682, 0.105682, 0.105682, 0.105682, 0.105682, 0.105682]"
CCn1cc(C(=O)NC2CC2)c(S(=O)(=O)N2CCCCC2)n1,"[-0.35502, -0.00992, 0.211602, -0.069539, -0.148508, 0.555899, -0.663909, -0.41056, 0.146698, -0.257365, -0.263909, -0.032069, 1.161146, -0.645964, -0.644659, -0.310694, -0.014266, -0.140547, -0.126611, -0.141198, -0.009044, -0.307019, 0.116862, 0.126808, 0.117828, 0.103766, 0.111305, 0.191242, 0.34658, 0.078789, 0.128959, 0.121198, 0.117928, 0.125607, 0.068645, 0.080264, 0.075875, 0.088693, 0.072026, 0.077319, 0.087551, 0.081729, 0.088701, 0.067781]"
Cc1cccnc1C(O)Cc1cc(Br)ccc1F,"[-0.368727, 0.081975, -0.097038, -0.149783, 0.089801, -0.413739, 0.121807, 0.205077, -0.618006, -0.231125, 0.021554, -0.180863, 0.098656, -0.150883, -0.122974, -0.204352, 0.235756, -0.152556, 0.125657, 0.125657, 0.125657, 0.12387, 0.127367, 0.089663, 0.065353, 0.40086, 0.112344, 0.112344, 0.137334, 0.13667, 0.15264]"
C#CCN(C(C)=O)c1ccc(Cl)c2ccccc12,"[-0.381137, -0.014773, 0.007542, -0.213805, 0.61876, -0.486383, -0.676953, 0.112854, -0.146152, -0.151239, 0.106866, -0.12402, 0.016152, -0.129471, -0.084384, -0.080897, -0.132879, 0.008295, 0.280995, 0.123136, 0.123136, 0.160779, 0.160779, 0.160779, 0.141697, 0.147129, 0.105795, 0.116978, 0.11506, 0.115361]"
C[NH+]1CCc2c(cc(C(C)(C)O)c(=O)n2CC2CCCO2)C1,"[-0.244706, 0.036979, -0.029533, -0.223315, 0.151812, -0.062494, -0.089381, -0.144574, 0.438822, -0.43452, -0.43452, -0.655235, 0.471456, -0.631566, -0.108949, -0.108726, 0.191046, -0.19163, -0.155186, 0.076921, -0.377848, -0.064624, 0.144332, 0.144332, 0.144332, 0.343969, 0.126406, 0.126406, 0.127789, 0.127789, 0.129201, 0.12206, 0.12206, 0.12206, 0.12206, 0.12206, 0.12206, 0.436349, 0.107, 0.107, 0.049582, 0.091996, 0.091996, 0.087343, 0.087343, 0.058383, 0.058383, 0.133741, 0.133741]"
Cc1c(N)ccc2c1N(C)S(=O)(=O)C21CCOCC1,"[-0.354721, -0.046192, 0.253468, -0.691564, -0.258711, -0.105944, -0.103493, 0.092897, -0.248792, -0.198446, 1.142058, -0.624474, -0.624474, 0.016049, -0.213355, 0.074032, -0.349848, 0.074032, -0.213355, 0.122582, 0.122582, 0.122582, 0.345564, 0.345564, 0.127129, 0.109001, 0.119352, 0.119352, 0.119352, 0.1068, 0.1068, 0.075144, 0.075144, 0.075144, 0.075144, 0.1068, 0.1068]"
CCn1cc(Br)cc1C(=O)Nc1nnc2ccccn12,"[-0.356111, 0.024575, 0.063851, -0.102538, 0.027005, -0.110053, -0.245861, -0.057041, 0.547424, -0.609271, -0.429167, 0.41712, -0.402872, -0.435111, 0.297182, -0.184998, -0.044708, -0.147627, 0.01535, -0.061419, 0.117534, 0.117035, 0.128421, 0.089925, 0.083669, 0.153639, 0.171201, 0.348458, 0.159608, 0.129299, 0.143049, 0.152433]"
CCOC(=O)C([NH3+])(Cc1ccccc1)C(F)(F)F,"[-0.35693, 0.121125, -0.256216, 0.553015, -0.52475, -0.007669, -0.48412, -0.252941, 0.094072, -0.145692, -0.088948, -0.103168, -0.088948, -0.145692, 0.713277, -0.227717, -0.227717, -0.227717, 0.119937, 0.119937, 0.119937, 0.084471, 0.084471, 0.427676, 0.427676, 0.427676, 0.148132, 0.148132, 0.111653, 0.108804, 0.107781, 0.108804, 0.111653]"
CC(C)(C)OC(=O)n1c(-c2ccccn2)nc(C#N)c1C#N,"[-0.437862, 0.463347, -0.437862, -0.437862, -0.318735, 0.724059, -0.519427, -0.172524, 0.313623, 0.159748, -0.147511, -0.018412, -0.129004, 0.115297, -0.409204, -0.423046, 0.125601, 0.299666, -0.413981, 0.0795, 0.28085, -0.407912, 0.133133, 0.133133, 0.133133, 0.133133, 0.133133, 0.133133, 0.133133, 0.133133, 0.133133, 0.151396, 0.128945, 0.134003, 0.099115]"
COC(=O)c1cccc(OCc2noc(Cc3ccc(C)o3)n2)c1,"[-0.129595, -0.241134, 0.60459, -0.615112, -0.057423, -0.133666, -0.062051, -0.212913, 0.26828, -0.253703, -0.015711, 0.348369, -0.318694, -0.083684, 0.46329, -0.309604, 0.22042, -0.25195, -0.282264, 0.282482, -0.410394, -0.229637, -0.538709, -0.205495, 0.113676, 0.113676, 0.113676, 0.116536, 0.122224, 0.146628, 0.119615, 0.119615, 0.16922, 0.16922, 0.158223, 0.154319, 0.13659, 0.13659, 0.13659, 0.137908]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)CC[NH3+],"[-0.136145, -0.20629, 0.203967, 0.056142, -0.064674, -0.172838, 0.158956, -0.114466, -0.131483, -0.187036, 1.168601, -0.668587, -0.642768, -0.362391, 0.082647, -0.431429, 0.111846, 0.111846, 0.111846, 0.178742, 0.153339, 0.181217, 0.181217, 0.108482, 0.108482, 0.400259, 0.400259, 0.400259]"
CC(C)(O)c1cnn(-c2ccccc2F)c1C(F)(F)F,"[-0.434374, 0.429921, -0.438852, -0.640217, -0.057525, -0.023846, -0.347121, 0.134604, 0.008104, -0.12647, -0.105107, -0.054408, -0.21658, 0.234251, -0.140435, -0.130172, 0.774291, -0.24269, -0.25532, -0.2534, 0.125761, 0.125761, 0.125761, 0.125761, 0.125761, 0.125761, 0.438674, 0.147643, 0.141427, 0.121456, 0.122695, 0.158883]"
CN(C)S(=O)(=O)c1ccc(=O)n(CC2CC2(Cl)Cl)c1,"[-0.226798, -0.20594, -0.226798, 1.130107, -0.648609, -0.648609, -0.210649, -0.005079, -0.254444, 0.511035, -0.64533, -0.032168, -0.040436, -0.088815, -0.30792, 0.235815, -0.147582, -0.147582, 0.066784, 0.12228, 0.12228, 0.12228, 0.12228, 0.12228, 0.12228, 0.135187, 0.160501, 0.115914, 0.115914, 0.132606, 0.16252, 0.16252, 0.174175]"
O=C([O-])c1cnn(-c2ccccc2F)c1-c1ccco1,"[-0.836754, 0.719771, -0.81116, -0.188518, 0.010536, -0.374689, 0.139305, 0.015161, -0.134148, -0.105032, -0.062266, -0.218561, 0.226925, -0.135185, 0.059736, 0.14968, -0.216416, -0.204246, 0.0328, -0.175485, 0.138545, 0.132155, 0.120562, 0.120379, 0.156394, 0.161136, 0.148878, 0.130498]"
C[NH2+]C(CO)C(=O)N1CCN(c2ccccc2OC)C(=O)C1,"[-0.211521, -0.147395, -0.005952, 0.066959, -0.584599, 0.46182, -0.611419, -0.112649, -0.074398, -0.049518, -0.143895, 0.058634, -0.160261, -0.124727, -0.072441, -0.233089, 0.183518, -0.201593, -0.131525, 0.535208, -0.655357, -0.161403, 0.13103, 0.13103, 0.13103, 0.363518, 0.363518, 0.144994, 0.080053, 0.080053, 0.440136, 0.110248, 0.110248, 0.109257, 0.109257, 0.131288, 0.111332, 0.112792, 0.131748, 0.107846, 0.107846, 0.107846, 0.130267, 0.130267]"
COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1,"[-0.131084, -0.215989, 0.333293, -0.393383, 0.323041, -0.198263, -0.136502, -0.277981, 0.615986, -0.674624, -0.279665, 0.320245, -0.282013, 0.28591, -0.635123, -0.299756, 0.322557, -0.41644, -0.673796, -0.323839, 0.183601, -0.322085, 0.11338, 0.11338, 0.11338, 0.155989, 0.115116, 0.115116, 0.115116, 0.123979, 0.123979, 0.029561, 0.434136, 0.099349, 0.099349, 0.038695, 0.118731, 0.118731, 0.118731, 0.435063, 0.14417, 0.149955]"
Cc1nc2c(N(C)C)cccc2c(N(C)C)c1CC#N,"[-0.411712, 0.297237, -0.440046, 0.133002, 0.106479, -0.153606, -0.223506, -0.229893, -0.188574, -0.078487, -0.147711, -0.034742, 0.131998, -0.130076, -0.232086, -0.225011, -0.07526, -0.209714, 0.385178, -0.55004, 0.138043, 0.134783, 0.131257, 0.097481, 0.086233, 0.104468, 0.109895, 0.091724, 0.108269, 0.119534, 0.109946, 0.098089, 0.113423, 0.088335, 0.102595, 0.091489, 0.107025, 0.110338, 0.176178, 0.157466]"
s1c(C#Cc2ccccc2)ncc1C(=O)N1CCCCC1,"[0.100711, 0.236595, -0.177436, -0.031597, 0.106014, -0.123463, -0.092497, -0.084343, -0.095178, -0.122705, -0.404929, 0.036949, -0.138791, 0.506552, -0.681337, -0.120817, -0.034045, -0.143179, -0.121387, -0.146892, -0.019929, 0.1208, 0.116735, 0.113587, 0.11773, 0.120793, 0.151264, 0.074478, 0.084169, 0.091643, 0.080275, 0.071623, 0.069867, 0.080059, 0.090485, 0.081114, 0.087083]"
Cc1cc(=O)n2nc(C[NH2+]C(c3ccc(F)cc3)C(C)C)sc2n1,"[-0.408639, 0.404185, -0.397589, 0.542614, -0.637914, 0.007514, -0.231697, 0.165867, -0.073629, -0.213048, 0.064058, 0.012894, -0.101777, -0.226805, 0.302379, -0.171006, -0.226805, -0.101777, 0.065029, -0.36465, -0.36465, 0.09912, 0.27866, -0.491511, 0.143639, 0.143639, 0.143639, 0.177626, 0.177371, 0.177371, 0.341313, 0.341313, 0.115732, 0.129044, 0.149221, 0.149221, 0.129044, 0.071517, 0.113247, 0.113247, 0.113247, 0.113247, 0.113247, 0.113247]"
Cc1snc(S(=O)(=O)Cc2cccc(Cl)c2)c1C#N,"[-0.383043, 0.125732, 0.287976, -0.34893, 0.054206, 1.127618, -0.622729, -0.622729, -0.372961, 0.142819, -0.15354, -0.065141, -0.160086, 0.165508, -0.148535, -0.213615, -0.082915, 0.337318, -0.477205, 0.161645, 0.161645, 0.161645, 0.19571, 0.19571, 0.126073, 0.121029, 0.138006, 0.148792]"
COC(=O)c1sc(C(=O)OC)c(Cl)c1Cl,"[-0.127864, -0.227595, 0.621455, -0.591951, -0.18417, 0.21075, -0.18417, 0.621455, -0.591951, -0.227595, -0.127864, 0.085858, -0.037363, 0.085858, -0.037363, 0.118752, 0.118752, 0.118752, 0.118752, 0.118752, 0.118752]"
COC(Cn1cnc2c(sc3nc4c(cc23)CCC4)c1=O)OC,"[-0.126791, -0.329783, 0.316512, -0.130382, -0.077582, 0.216207, -0.44633, 0.21872, -0.210583, 0.050749, 0.168187, -0.455338, 0.260709, 0.029056, -0.095338, -0.055051, -0.162913, -0.104332, -0.205886, 0.509772, -0.634475, -0.334158, -0.130033, 0.099836, 0.099836, 0.099836, 0.061892, 0.123538, 0.123538, 0.139937, 0.132372, 0.093133, 0.093133, 0.07545, 0.07545, 0.105802, 0.105802, 0.099836, 0.099836, 0.099836]"
O=C1NC[C@@H](C(C)C)c2[nH]c(-c3nc(N)ncc3)cc21,"[-0.74302, 0.574099, -0.421014, 0.007574, -0.100611, 0.105898, -0.368707, -0.368707, 0.187794, -0.27001, 0.079158, 0.266442, -0.570551, 0.621125, -0.699639, -0.586301, 0.184053, -0.30588, -0.200223, -0.192807, 0.364835, 0.08061, 0.08061, 0.089115, 0.051199, 0.109616, 0.109616, 0.109616, 0.109616, 0.109616, 0.109616, 0.329095, 0.38209, 0.38209, 0.096117, 0.152646, 0.135226]"
N#CC1C(=O)Nc2nc3ccccc3n2C1c1c[nH]c2ccccc12,"[-0.492463, 0.364358, -0.212682, 0.612448, -0.604864, -0.427134, 0.470985, -0.619854, 0.160407, -0.173525, -0.11883, -0.108582, -0.175841, 0.100798, -0.160385, 0.131134, -0.135317, -0.015674, -0.269793, 0.163975, -0.20156, -0.115442, -0.133809, -0.142767, -0.035504, 0.210671, 0.410094, 0.125051, 0.107956, 0.109646, 0.110681, 0.11339, 0.140499, 0.365389, 0.129932, 0.102286, 0.101889, 0.112438]"
CN(C)c1cc(-c2ccc(F)cc2)sc1C(N)=O,"[-0.215001, -0.021334, -0.215001, 0.176716, -0.270518, 0.023487, 0.045563, -0.098951, -0.229738, 0.299417, -0.170019, -0.229738, -0.098951, 0.005358, -0.30073, 0.641324, -0.69019, -0.731024, 0.105888, 0.105888, 0.105888, 0.105888, 0.105888, 0.105888, 0.14211, 0.119635, 0.151541, 0.151541, 0.119635, 0.379771, 0.379771]"
O=C([O-])c1ccc(C(F)(F)F)nc1Br,"[-0.799545, 0.71046, -0.795816, -0.106456, -0.019986, -0.127243, 0.059229, 0.739834, -0.248345, -0.248345, -0.248345, -0.370295, 0.254619, -0.105591, 0.149191, 0.156636]"
O=C([O-])C(c1ccccc1)n1nnc(-c2ccccc2)n1,"[-0.758573, 0.69088, -0.804448, -0.099982, 0.062973, -0.138463, -0.092324, -0.097667, -0.092324, -0.138463, 0.26846, -0.135225, -0.328972, 0.272295, 0.012899, -0.110667, -0.09404, -0.087045, -0.09404, -0.110667, -0.358847, 0.13, 0.109456, 0.108544, 0.104781, 0.108544, 0.109456, 0.110182, 0.115549, 0.111995, 0.115549, 0.110182]"
Fc1c2c(ncnc2C)n([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c1,"[-0.12934, 0.197708, -0.245007, 0.313084, -0.484456, 0.272083, -0.533427, 0.387928, -0.415433, -0.061189, 0.077646, -0.204592, 0.003459, 0.102166, -0.632421, 0.157766, -0.605502, 0.150033, -0.617581, -0.184053, 0.087149, 0.144603, 0.131891, 0.143934, 0.086171, 0.131918, 0.071533, 0.061212, 0.449517, 0.064082, 0.432004, 0.047861, 0.426874, 0.172378]"
SCCCC(C([O-])=O)Cc1cc(C(=O)N)ccc1,"[-0.337921, -0.083646, -0.118398, -0.135573, -0.109377, 0.713262, -0.82393, -0.859143, -0.189161, 0.12442, -0.170759, -0.048048, 0.636111, -0.736468, -0.681523, -0.131251, -0.084068, -0.14159, 0.173523, 0.095838, 0.099421, 0.082183, 0.069732, 0.080497, 0.079502, 0.076868, 0.094094, 0.085559, 0.121121, 0.394166, 0.383275, 0.117061, 0.111287, 0.112937]"
Cc1csc(SCn2nnc3ccccc3c2=O)n1,"[-0.386939, 0.295011, -0.305528, 0.085977, 0.130182, -0.049805, -0.075738, 0.020512, -0.043738, -0.258441, 0.181974, -0.137051, -0.048491, -0.069187, -0.074216, -0.103901, 0.484219, -0.576427, -0.438445, 0.130069, 0.130069, 0.130069, 0.187526, 0.132526, 0.132526, 0.141625, 0.12976, 0.129081, 0.126783]"
Fc1c2n(C3CC3)cc(C([O-])=O)c(=O)c2cc(F)c1C[NH3+],"[-0.118139, 0.201428, 0.042287, -0.01785, 0.065601, -0.244726, -0.243712, 0.050309, -0.265082, 0.735126, -0.822467, -0.81899, 0.418288, -0.644109, -0.050524, -0.240426, 0.26417, -0.138991, -0.153662, 0.032332, -0.454723, 0.099811, 0.129034, 0.12789, 0.130212, 0.13228, 0.156406, 0.151432, 0.133762, 0.127316, 0.407255, 0.40446, 0.404007]"
O=C1C(C)(C)[N@H+]2[C@H](c3c(cc(OC)c(OC)c3)CC2)[C@@H]1C#N,"[-0.416859, 0.441991, 0.211403, -0.420521, -0.416857, -0.098878, 0.08261, -0.026244, 0.067372, -0.280746, 0.15794, -0.185915, -0.135082, 0.155584, -0.234845, -0.127327, -0.248156, -0.183429, -0.031653, -0.205504, 0.342768, -0.48691, 0.1548, 0.146851, 0.142143, 0.149081, 0.153061, 0.159682, 0.355593, 0.151483, 0.138928, 0.103815, 0.11425, 0.104185, 0.096121, 0.096346, 0.102629, 0.150235, 0.110398, 0.120563, 0.139557, 0.114385, 0.235153]"
O=C(N(N(C(=O)c1ccccc1)C)C)c1ccccc1,"[-0.589852, 0.483134, -0.052171, -0.052171, 0.483134, -0.589852, -0.042736, -0.115482, -0.087561, -0.091203, -0.087561, -0.115482, -0.253201, -0.253201, -0.042736, -0.115482, -0.087561, -0.091203, -0.087561, -0.115482, 0.122329, 0.115002, 0.112966, 0.115002, 0.122329, 0.121496, 0.121496, 0.121496, 0.121496, 0.121496, 0.121496, 0.122329, 0.115002, 0.112966, 0.115002, 0.122329]"
CC1(c2cccs2)CN(CCC(=O)[O-])C(=O)O1,"[-0.429792, 0.328029, -0.069222, -0.164076, -0.112346, -0.202851, 0.073397, -0.120686, -0.208164, 0.02478, -0.30863, 0.75158, -0.817966, -0.862639, 0.695365, -0.686871, -0.371953, 0.137849, 0.137849, 0.137849, 0.143883, 0.127592, 0.165376, 0.11281, 0.11281, 0.079212, 0.079212, 0.123801, 0.123801]"
[S+](O)(c1ccc(F)cc1)C(C(=O)NC)c1nnsc1,"[0.661347, -0.500513, -0.107673, -0.042127, -0.206022, 0.340753, -0.151276, -0.213069, -0.053495, -0.251006, 0.552125, -0.662196, -0.322382, -0.182347, 0.141748, -0.137486, -0.21092, 0.289128, -0.22365, 0.509936, 0.147617, 0.172798, 0.176494, 0.154102, 0.170236, 0.370848, 0.111293, 0.135373, 0.10816, 0.222205]"
Cc1ccccc1OCCC1([NH3+])CC[NH+](C)CC1,"[-0.358855, 0.055677, -0.151182, -0.134459, -0.088587, -0.240574, 0.191298, -0.257441, 0.058404, -0.281714, 0.342099, -0.51404, -0.274024, -0.009499, -0.432079, -0.181646, 0.277449, -0.302462, 0.112773, 0.121262, 0.120392, 0.112214, 0.106192, 0.108302, 0.126954, 0.09358, 0.094337, 0.139672, 0.146387, 0.420905, 0.396115, 0.411117, 0.11468, 0.150865, 0.090445, 0.103262, 0.254461, 0.104183, 0.086916, 0.10601, 0.205353, 0.172194, 0.222055, 0.181003]"
Oc1c(O)cc2c(c1)[C@@H](c1cc(O)c(O)cc1)[C@H](C)[C@@H](C)C2,"[-0.547868, 0.198669, 0.195265, -0.537978, -0.300609, 0.052353, 0.008279, -0.275921, -0.064955, 0.080245, -0.276129, 0.207725, -0.544921, 0.186425, -0.553817, -0.233768, -0.172838, 0.020961, -0.35929, 0.047618, -0.357033, -0.19233, 0.449565, 0.449565, 0.140234, 0.123996, 0.071335, 0.130836, 0.449565, 0.475882, 0.139579, 0.108328, 0.051952, 0.102547, 0.102547, 0.102547, 0.052159, 0.101745, 0.101745, 0.101745, 0.082021, 0.082021]"
COc1ccc(-c2ccsc2C(=O)[O-])cc1F,"[-0.132657, -0.219278, 0.133543, -0.189402, -0.134259, 0.080989, 0.04781, -0.162597, -0.177747, 0.071817, -0.188759, 0.71581, -0.797416, -0.833187, -0.264084, 0.182401, -0.145904, 0.103842, 0.103842, 0.103842, 0.132628, 0.116536, 0.133435, 0.163695, 0.155103]"
O=C(OCc1c2c(c3c(c1)C(=O)c1c(cccc1)C3=O)CC1[NH2+]C21)NC,"[-0.741051, 0.730853, -0.29442, 0.027042, 0.077339, -0.027635, 0.097502, -0.09925, -0.029189, -0.123681, 0.42556, -0.508742, -0.048125, -0.05496, -0.07948, -0.061131, -0.062928, -0.076264, 0.427019, -0.492936, -0.227642, 0.093072, -0.285543, 0.037266, -0.423099, -0.153513, 0.09903, 0.1037, 0.124588, 0.11569, 0.125167, 0.121513, 0.115414, 0.140425, 0.137146, 0.154261, 0.403067, 0.388187, 0.160556, 0.37861, 0.115713, 0.099578, 0.09129]"
O1[C@@H]2C3=C(c4c(cccc4)C(=C4CC[NH2+]CC4)c4c3cccc4)[C@H]1C=C2,"[-0.426476, 0.170971, -0.046797, -0.058336, 0.028175, 0.04335, -0.142318, -0.094215, -0.102626, -0.136237, -0.07762, 0.057486, -0.196271, 0.009558, -0.201731, 0.007389, -0.196156, 0.04562, 0.027432, -0.135962, -0.103761, -0.096156, -0.145722, 0.179483, -0.187233, -0.182203, 0.100385, 0.113406, 0.108049, 0.1082, 0.116159, 0.106411, 0.104183, 0.100564, 0.105166, 0.381556, 0.365243, 0.105273, 0.100673, 0.102786, 0.103012, 0.114551, 0.109553, 0.108715, 0.116304, 0.098404, 0.145873, 0.14589]"
O=C1N(Cc2ccccc2)C(=O)C(c2ccccc2)(CC)N1,"[-0.665969, 0.667985, -0.260549, -0.034044, 0.067867, -0.148383, -0.093225, -0.107086, -0.089313, -0.141694, 0.48596, -0.521602, 0.123357, 0.041007, -0.135935, -0.091386, -0.102269, -0.086098, -0.144184, -0.135284, -0.322229, -0.503802, 0.103828, 0.106332, 0.107786, 0.109782, 0.108463, 0.106815, 0.10567, 0.125417, 0.109984, 0.106798, 0.107377, 0.110767, 0.088862, 0.098818, 0.109943, 0.100301, 0.10238, 0.387554]"
CSc1n[nH]c2ncnc(NCC3CCCO3)c12,"[-0.342164, -0.033469, 0.12545, -0.348813, -0.171035, 0.361395, -0.562379, 0.300114, -0.545067, 0.437348, -0.33843, -0.041746, 0.192842, -0.18988, -0.152186, 0.077922, -0.380736, -0.26473, 0.148194, 0.148194, 0.148194, 0.379685, 0.088252, 0.291129, 0.077035, 0.077035, 0.043603, 0.093983, 0.093983, 0.08709, 0.08709, 0.056049, 0.056049]"
NC(=[NH2+])c1ccccc1NCc1ccc(C(=O)[O-])cc1,"[-0.612775, 0.578396, -0.616248, -0.173241, -0.103317, -0.147287, -0.068551, -0.212042, 0.226896, -0.394451, -0.026112, 0.075842, -0.143072, -0.117548, -0.063474, 0.719853, -0.826447, -0.826099, -0.117688, -0.137002, 0.407137, 0.403814, 0.401497, 0.407624, 0.119087, 0.107736, 0.111508, 0.131081, 0.300941, 0.071627, 0.058366, 0.116205, 0.114221, 0.11603, 0.11749]"
N=c1sc(C(=O)c2cccs2)nn1-c1ccncc1,"[-0.674062, 0.347657, -0.007262, 0.043694, 0.440145, -0.493751, -0.150217, -0.069769, -0.113076, -0.128762, 0.116831, -0.233005, 0.034971, 0.222016, -0.228388, 0.124835, -0.461102, 0.124835, -0.228388, 0.39383, 0.149039, 0.147555, 0.184564, 0.128286, 0.10062, 0.10062, 0.128286]"
CC1(C(=O)NCc2ccc(OCC(F)(F)F)cc2)CCCOC1,"[-0.381441, 0.043735, 0.543907, -0.709734, -0.39988, -0.016559, 0.040349, -0.114636, -0.223492, 0.266578, -0.241849, -0.169698, 0.775138, -0.256596, -0.256596, -0.256596, -0.223492, -0.114636, -0.166498, -0.155792, 0.074649, -0.349089, 0.031957, 0.120315, 0.120315, 0.120315, 0.343691, 0.078308, 0.078308, 0.116495, 0.136717, 0.152159, 0.152159, 0.136717, 0.116495, 0.089242, 0.089242, 0.083284, 0.083284, 0.057389, 0.057389, 0.064225, 0.064225]"
Brc1c(O)c(C)c(O)c2c1C(=O)c1c(cccc1)C2=O,"[-0.063066, -0.050603, 0.264017, -0.477123, -0.047329, -0.337189, 0.302864, -0.491099, -0.213696, -0.050986, 0.436368, -0.505099, -0.050002, -0.042195, -0.087807, -0.067501, -0.067028, -0.084321, 0.420903, -0.502428, 0.435622, 0.130101, 0.122549, 0.12418, 0.413251, 0.118671, 0.124691, 0.121896, 0.122358]"
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]"
Cc1noc(-c2cc(Br)cs2)c1N,"[-0.373986, 0.201967, -0.363346, -0.074646, 0.05441, -0.014165, -0.205783, 0.099958, -0.108825, -0.251865, 0.116201, 0.099304, -0.661746, 0.142567, 0.142567, 0.142567, 0.157946, 0.192907, 0.351984, 0.351984]"
CCc1cn2c3ccccc3nc2n1CC[NH+](CC)CC,"[-0.313604, -0.135608, 0.107055, -0.179984, -0.047913, 0.080218, -0.177422, -0.124353, -0.118987, -0.181822, 0.159878, -0.662795, 0.376335, -0.11126, -0.033844, -0.080176, -0.013503, 0.007762, -0.360719, 0.00332, -0.371634, 0.105558, 0.107968, 0.112452, 0.102687, 0.101677, 0.167286, 0.132675, 0.106882, 0.106384, 0.123573, 0.118425, 0.102424, 0.137534, 0.116039, 0.324476, 0.117506, 0.110893, 0.125078, 0.132484, 0.1196, 0.103361, 0.113386, 0.128578, 0.125061, 0.13707]"
Cn1cc(C#N)cc1C(=O)OC1CCCCC1C(F)(F)F,"[-0.249002, 0.129859, -0.051073, -0.051203, 0.349827, -0.552422, -0.178055, -0.069689, 0.579095, -0.60198, -0.28319, 0.204048, -0.192259, -0.115583, -0.128686, -0.124218, -0.248004, 0.769757, -0.258369, -0.258369, -0.258369, 0.130902, 0.130902, 0.130902, 0.174983, 0.167408, 0.060404, 0.094842, 0.094842, 0.072434, 0.072434, 0.074359, 0.074359, 0.088455, 0.088455, 0.132202]"
CCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,"[-0.333068, -0.067315, -0.158561, -0.043148, 0.043637, -0.229211, 0.028768, -0.006099, -0.156819, -0.050526, -0.036681, -0.21683, 0.677779, -0.709654, -0.30775, 0.128379, -0.36285, -0.036681, -0.050526, 0.256686, -0.5704, 0.292876, -0.457137, 0.100725, 0.100725, 0.100725, 0.068404, 0.068404, 0.079808, 0.079808, 0.091517, 0.091517, 0.121729, 0.121729, 0.121729, 0.089656, 0.089656, 0.091668, 0.091668, 0.069377, 0.069377, 0.118087, 0.118087, 0.118087, 0.091668, 0.091668, 0.089656, 0.089656]"
COCC(C)NC(=O)NCC(C)(C)c1ccccc1Cl,"[-0.134822, -0.302352, -0.002859, 0.189142, -0.387847, -0.490085, 0.688163, -0.735004, -0.481548, -0.025824, 0.184677, -0.39123, -0.39123, 0.000269, -0.139446, -0.100208, -0.08704, -0.166434, 0.103861, -0.121356, 0.095598, 0.095598, 0.095598, 0.067896, 0.067896, 0.052176, 0.115785, 0.115785, 0.115785, 0.360152, 0.32225, 0.073012, 0.073012, 0.112723, 0.112723, 0.112723, 0.112723, 0.112723, 0.112723, 0.113992, 0.108565, 0.114807, 0.126925]"
Cn1ccnc1C(NS(C)(=O)=O)c1ccccc1F,"[-0.234178, 0.055493, -0.138218, -0.057001, -0.50646, 0.207044, 0.090261, -0.576209, 1.31662, -0.562827, -0.664754, -0.669916, -0.07769, -0.103376, -0.118483, -0.064298, -0.228386, 0.247266, -0.156781, 0.129818, 0.140295, 0.114811, 0.147125, 0.123198, 0.094796, 0.347366, 0.216957, 0.217962, 0.205578, 0.125017, 0.11408, 0.116311, 0.148579]"
Nc1ccc(Cl)c2c1CS(=O)(=O)N2Cc1ccccc1,"[-0.685868, 0.276439, -0.245187, -0.136382, 0.013343, -0.12179, 0.099879, -0.107593, -0.337462, 1.230423, -0.6281, -0.6281, -0.276282, -0.041675, 0.073242, -0.151487, -0.095924, -0.115355, -0.095924, -0.151487, 0.35943, 0.35943, 0.134053, 0.129193, 0.204087, 0.204087, 0.099819, 0.099819, 0.107604, 0.107208, 0.105751, 0.107208, 0.107604]"
N#Cc1ccsc1N1CCC(Sc2cccs2)C1=O,"[-0.542915, 0.339981, -0.088369, -0.12458, -0.189623, 0.096605, 0.118702, -0.133329, -0.009086, -0.158623, -0.109045, -0.111136, -0.032527, -0.139762, -0.113067, -0.169691, 0.067256, 0.527711, -0.563667, 0.152037, 0.182698, 0.100051, 0.100051, 0.107109, 0.107109, 0.143686, 0.142941, 0.131764, 0.167717]"
COc1ccc(NS(=O)(=O)c2cccc3ncsc23)cc1,"[-0.12801, -0.251082, 0.260596, -0.21799, -0.151909, 0.199669, -0.543539, 1.22169, -0.65003, -0.65003, -0.139345, -0.078119, -0.079728, -0.120002, 0.18936, -0.397034, 0.067641, 0.049198, -0.023539, -0.151909, -0.21799, 0.105863, 0.105863, 0.105863, 0.133949, 0.130678, 0.381575, 0.126418, 0.130931, 0.142458, 0.183877, 0.130678, 0.133949]"
O=CC1=CC[C@H]2C(=C)[C@@H](C)C[C@@H](OC)[C@]2(C)[C@H]1C=O,"[-0.571624, 0.360753, -0.058601, -0.035398, -0.157535, -0.06283, 0.097978, -0.401144, 0.042159, -0.354626, -0.229072, 0.129258, -0.276537, -0.136856, 0.09687, -0.387682, -0.151787, 0.384937, -0.46572, 0.059771, 0.112523, 0.104543, 0.104543, 0.076172, 0.137541, 0.137541, 0.063608, 0.105825, 0.105825, 0.105825, 0.094012, 0.094012, 0.044824, 0.094269, 0.094269, 0.094269, 0.117318, 0.117318, 0.117318, 0.131966, 0.064159]"
O1c2c(cccc2)C[C@]1(C1=N[C@H](CC[NH3+])CN1)CC,"[-0.294223, 0.215703, -0.000203, -0.128124, -0.144044, -0.087661, -0.226351, -0.232673, 0.230431, 0.340603, -0.621658, 0.165197, -0.221204, 0.051824, -0.455758, -0.028865, -0.414282, -0.163397, -0.315006, 0.120267, 0.102669, 0.108743, 0.13897, 0.11822, 0.115152, 0.055921, 0.094749, 0.099822, 0.089604, 0.09532, 0.39381, 0.408316, 0.407111, 0.071217, 0.081983, 0.325213, 0.093462, 0.089565, 0.112384, 0.103277, 0.103918]"
Cc1cccc2c1C(C[NH3+])[NH+](C)CC2c1ccc(O)c(F)c1,"[-0.392251, 0.133333, -0.169955, -0.075798, -0.148674, 0.046505, -0.08049, 0.050339, -0.020147, -0.436025, 0.012525, -0.255839, -0.068618, -0.076963, 0.072896, -0.148062, -0.198665, 0.208091, -0.538015, 0.161951, -0.144436, -0.254771, 0.129234, 0.129234, 0.129234, 0.11371, 0.108008, 0.106396, 0.137501, 0.133398, 0.133398, 0.398959, 0.398959, 0.398959, 0.328919, 0.149548, 0.149548, 0.149548, 0.122418, 0.122418, 0.110334, 0.118998, 0.13554, 0.467729, 0.151079]"
CC1CCCC([NH3+])(c2noc(C3CCCOC3)n2)C1,"[-0.361631, 0.08768, -0.163261, -0.112616, -0.212797, 0.242223, -0.494703, 0.260074, -0.290442, -0.089689, 0.407737, -0.112496, -0.133251, -0.166621, 0.072431, -0.351996, 0.053859, -0.468216, -0.252804, 0.106205, 0.106205, 0.106205, 0.0546, 0.074597, 0.074597, 0.073429, 0.073429, 0.11288, 0.11288, 0.404387, 0.404387, 0.404387, 0.121157, 0.085253, 0.085253, 0.093854, 0.093854, 0.060378, 0.060378, 0.071954, 0.071954, 0.117146, 0.117146]"
Cc1cc(C)c(C[NH3+])c(N(C)C2CCCCC2C)n1,"[-0.407562, 0.339152, -0.28593, 0.186166, -0.387699, -0.140037, 0.027217, -0.428542, 0.293697, -0.232564, -0.224212, 0.094593, -0.182864, -0.113833, -0.124857, -0.151616, 0.023903, -0.365025, -0.465955, 0.13052, 0.13052, 0.13052, 0.13425, 0.131601, 0.131601, 0.131601, 0.119281, 0.119281, 0.366073, 0.366073, 0.366073, 0.106856, 0.106856, 0.106856, 0.026611, 0.081084, 0.081084, 0.068094, 0.068094, 0.068494, 0.068494, 0.069635, 0.069635, 0.053637, 0.104381, 0.104381, 0.104381]"
C=C1C[C@]23C[C@@H]4[C@@H]5[C@]6(C)CC(=O)C[C@]57[C@@H]([C@@H]2[C@@H](O)[C@@H]1[C@@H](O)[C@@H]37)[N@@H+]4C6,"[-0.378977, 0.136197, -0.216459, 0.07262, -0.334395, -0.029107, -0.075386, 0.137015, -0.392334, -0.317175, 0.541698, -0.566175, -0.325698, 0.108839, 0.081928, -0.139647, 0.235341, -0.621998, -0.2272, 0.417496, -0.296655, -0.21638, -0.419078, -0.039867, 0.161032, 0.156993, 0.115755, 0.121551, 0.141729, 0.133647, 0.048049, 0.086394, 0.126137, 0.115597, 0.121454, 0.130048, 0.119232, 0.133602, 0.135762, 0.042379, 0.089257, 0.090335, 0.419409, 0.220248, 0.129168, 0.457406, 0.131334, 0.306504, 0.07186, 0.060515]"
CC(c1ccccc1-n1cccn1)n1ccnc1C1CC1,"[-0.382725, 0.136093, -0.02009, -0.120987, -0.08551, -0.08163, -0.160943, 0.084124, 0.144921, -0.064644, -0.231501, 0.008638, -0.408762, -0.047501, -0.128033, -0.047681, -0.566271, 0.290288, -0.095837, -0.21263, -0.21263, 0.127571, 0.127571, 0.127571, 0.070782, 0.114934, 0.116894, 0.115434, 0.133992, 0.150633, 0.149742, 0.131056, 0.141335, 0.124625, 0.105368, 0.11645, 0.11645, 0.11645, 0.11645]"
C=C[C@H](CC(=O)Oc1c(F)cccc1OC)c1ccccc1,"[-0.332598, -0.066385, 0.011926, -0.325251, 0.67008, -0.582301, -0.264566, 0.013928, 0.217524, -0.137982, -0.257384, -0.038493, -0.247947, 0.18806, -0.202215, -0.12502, 0.075991, -0.157043, -0.092189, -0.115266, -0.092189, -0.157043, 0.138475, 0.138475, 0.10269, 0.073831, 0.142442, 0.142442, 0.152201, 0.119023, 0.136373, 0.108306, 0.108306, 0.108306, 0.113664, 0.105729, 0.106706, 0.105729, 0.113664]"
CC(=O)OC1C[NH+]2C(O)CCC(OC(C)=O)C2C1OC(C)=O,"[-0.513776, 0.729179, -0.620164, -0.312732, 0.13387, -0.097831, -0.096888, 0.341452, -0.597942, -0.236797, -0.183367, 0.147111, -0.311681, 0.723302, -0.5093, -0.623799, -0.000589, 0.099616, -0.307458, 0.713366, -0.512576, -0.592224, 0.170604, 0.170604, 0.170604, 0.101129, 0.150005, 0.150005, 0.336718, 0.106308, 0.45747, 0.124249, 0.124249, 0.105971, 0.105971, 0.090444, 0.170604, 0.170604, 0.170604, 0.141037, 0.100235, 0.170604, 0.170604, 0.170604]"
N#CCSc1ccc2nnc(-c3ccccn3)n2n1,"[-0.507687, 0.396312, -0.223029, -0.00533, 0.179693, -0.133353, -0.096751, 0.254149, -0.369414, -0.334034, 0.174559, 0.17966, -0.15266, -0.024162, -0.132761, 0.114315, -0.422377, 0.111022, -0.252704, 0.193556, 0.193556, 0.174931, 0.182175, 0.135643, 0.130922, 0.133414, 0.100353]"
COC(=O)C[NH+](Cc1ccccc1)Cn1nnc2ccccc12,"[-0.132441, -0.228004, 0.621166, -0.554977, -0.231402, -0.002087, -0.104265, 0.065759, -0.144676, -0.089909, -0.093704, -0.089909, -0.144676, 0.000919, 0.053128, -0.099073, -0.298179, 0.114277, -0.131404, -0.102542, -0.066465, -0.177972, 0.078854, 0.119074, 0.119074, 0.119074, 0.172456, 0.172456, 0.306997, 0.138727, 0.138727, 0.131075, 0.110416, 0.112038, 0.110416, 0.131075, 0.169879, 0.169879, 0.138372, 0.120068, 0.121093, 0.156687]"
COC(=O)c1ncc(Br)c2c(F)ccc(N)c12,"[-0.125481, -0.24581, 0.566063, -0.552123, 0.098375, -0.36947, 0.031633, 0.054289, -0.097228, -0.044968, 0.22032, -0.157437, -0.181507, -0.193956, 0.266164, -0.680164, -0.066318, 0.120005, 0.120005, 0.120005, 0.121878, 0.158666, 0.147217, 0.344921, 0.344921]"
NC(=[NH2+])c1c(Cl)cccc1Sc1nc(=O)cc[nH]1,"[-0.611137, 0.551145, -0.59764, -0.12478, 0.141717, -0.102907, -0.136934, -0.036288, -0.125172, 0.064845, -0.08521, 0.38011, -0.482629, 0.612555, -0.687206, -0.336406, 0.142671, -0.283763, 0.415469, 0.407682, 0.411655, 0.313196, 0.154441, 0.132794, 0.142061, 0.172435, 0.16605, 0.401246]"
CCOC(=O)Cc1ccnc(Cl)c1C(F)(F)F,"[-0.368869, 0.122863, -0.299204, 0.671233, -0.606635, -0.361632, 0.227338, -0.196736, 0.155227, -0.416189, 0.311224, -0.107265, -0.283825, 0.789563, -0.249682, -0.249682, -0.249682, 0.120347, 0.120347, 0.120347, 0.072046, 0.072046, 0.175202, 0.175202, 0.14137, 0.115045]"
Nc1ccccc1OC1CCCCC1n1ccnc1,"[-0.703399, 0.186174, -0.220498, -0.131173, -0.13702, -0.230045, 0.15242, -0.2619, 0.155629, -0.20232, -0.112871, -0.128882, -0.180035, 0.062891, 0.007687, -0.125912, -0.04354, -0.546592, 0.100811, 0.351736, 0.323766, 0.124758, 0.105545, 0.107118, 0.128155, 0.052006, 0.090457, 0.093619, 0.070928, 0.075731, 0.073109, 0.07923, 0.090489, 0.093637, 0.092821, 0.151294, 0.127092, 0.127085]"
S(P([O-])(=O)OP([O-])([O-])=O)Cc1ccccc1,"[-0.409572, 1.295257, -0.898642, -0.886242, -0.630835, 1.589222, -1.0333, -1.0333, -1.070247, -0.149106, 0.122007, -0.160977, -0.103124, -0.120534, -0.103124, -0.160977, 0.104229, 0.104229, 0.111094, 0.107806, 0.107238, 0.107806, 0.111094]"
O=C(Nc1ncccc1O)c1ccc(-c2ccccc2)[nH]c1=O,"[-0.664286, 0.589368, -0.402872, 0.293162, -0.436635, 0.052633, -0.138523, -0.19243, 0.206527, -0.504206, -0.259348, 0.035693, -0.256895, 0.269214, 0.011909, -0.131151, -0.090256, -0.094471, -0.090256, -0.131151, -0.334363, 0.5533, -0.651552, 0.288283, 0.087462, 0.125504, 0.157074, 0.466474, 0.129347, 0.151354, 0.122279, 0.113392, 0.111768, 0.113392, 0.122279, 0.377984]"
P([O-])([O-])(=O)C1(c2ccccc2)C(CN(O)C(=O)C)C1,"[1.296625, -0.9232, -0.922095, -0.921686, -0.148449, 0.152141, -0.136127, -0.122938, -0.161298, -0.11531, -0.112122, -0.064025, -0.065101, -0.027289, -0.441593, 0.534559, -0.53601, -0.445627, -0.272595, 0.088549, 0.051138, 0.045979, 0.057099, 0.102219, 0.072102, 0.085617, 0.063639, 0.360359, 0.113071, 0.120285, 0.123572, 0.096887, 0.051622]"
CC[NH+]1CC2C(c3cnn(C)c3C3CC3)[NH2+]C(CO)(CC(C)C)C2C1,"[-0.350393, 0.003892, -0.001483, -0.062238, -0.057061, 0.127097, -0.156447, -0.033097, -0.425799, 0.197771, -0.254076, 0.081196, -0.06808, -0.223737, -0.223737, -0.299436, 0.205371, 0.026224, -0.555325, -0.271541, 0.131418, -0.369781, -0.369781, -0.099822, -0.07232, 0.124488, 0.124488, 0.124488, 0.107707, 0.107707, 0.344939, 0.126052, 0.126052, 0.121822, 0.063237, 0.145859, 0.132387, 0.132387, 0.132387, 0.110606, 0.122783, 0.122783, 0.122783, 0.122783, 0.357075, 0.357075, 0.095148, 0.095148, 0.396921, 0.115247, 0.115247, 0.053031, 0.109037, 0.109037, 0.109037, 0.109037, 0.109037, 0.109037, 0.116298, 0.125021, 0.125021]"
Nc1cc2ccccc2c(=O)n1CC1CCCCO1,"[-0.687616, 0.400885, -0.419, 0.138098, -0.165255, -0.070395, -0.136413, -0.086381, -0.135292, 0.487668, -0.672229, -0.152388, -0.085405, 0.179269, -0.205301, -0.115359, -0.171996, 0.067199, -0.327921, 0.346093, 0.346093, 0.150882, 0.115855, 0.108978, 0.109561, 0.100987, 0.105239, 0.105239, 0.047795, 0.09231, 0.09231, 0.074258, 0.074258, 0.082745, 0.082745, 0.061243, 0.061243]"
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]"
Cc1cc(Cl)cc(NS(=O)(=O)c2cn(C)cn2)c1O,"[-0.36489, 0.059108, -0.226863, 0.147339, -0.156399, -0.255602, 0.153139, -0.541609, 1.224287, -0.65117, -0.65117, -0.076055, -0.084353, 0.108613, -0.245755, 0.10741, -0.428275, 0.171362, -0.494795, 0.12861, 0.12861, 0.12861, 0.140354, 0.146586, 0.331942, 0.191966, 0.135708, 0.135708, 0.135708, 0.161779, 0.440099]"
[NH3+]C(Cc1cncs1)C1CC[NH+](Cc2ccccc2)C1,"[-0.464809, 0.16934, -0.231159, 0.003853, -0.028284, -0.396695, 0.023515, 0.061267, -0.047598, -0.167043, -0.030876, 0.018127, -0.09899, 0.062148, -0.149024, -0.093924, -0.096915, -0.093924, -0.149024, -0.081779, 0.386713, 0.386713, 0.386713, 0.107339, 0.131779, 0.131779, 0.141155, 0.164987, 0.105534, 0.10245, 0.10245, 0.111061, 0.111061, 0.319529, 0.13092, 0.13092, 0.122662, 0.109939, 0.108544, 0.109939, 0.122662, 0.133472, 0.133472]"
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]"
COc1ccc(Cl)c2c(=O)c(C[NH+]3CCOCC3)c(C)[nH]c12,"[-0.135474, -0.197556, 0.166178, -0.196263, -0.149818, 0.131047, -0.138798, -0.153936, 0.404476, -0.6151, -0.231319, -0.057955, -0.011195, -0.084485, 0.035962, -0.336739, 0.035962, -0.084485, 0.321682, -0.419432, -0.294128, 0.123636, 0.110277, 0.110277, 0.110277, 0.147962, 0.138601, 0.128207, 0.128207, 0.31236, 0.13011, 0.13011, 0.090505, 0.090505, 0.090505, 0.090505, 0.13011, 0.13011, 0.154234, 0.154234, 0.154234, 0.356408]"
COc1ccc2c(c1Br)C(C)(C)[NH2+]C2,"[-0.124401, -0.229633, 0.218801, -0.214777, -0.109224, 0.020609, -0.058825, -0.035517, -0.080721, 0.337828, -0.42544, -0.42544, -0.235756, -0.03298, 0.110282, 0.110282, 0.110282, 0.138118, 0.130267, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.135796, 0.366129, 0.366129, 0.124605, 0.124605]"
Cc1nc(N)nc2c1N=C(c1ccc(N)cc1)CS2,"[-0.405161, 0.342279, -0.61563, 0.630827, -0.675695, -0.580333, 0.195276, -0.011947, -0.39912, 0.263431, -0.050219, -0.104221, -0.234221, 0.310934, -0.716374, -0.234221, -0.104221, -0.226735, -0.048567, 0.134924, 0.134924, 0.134924, 0.386607, 0.386607, 0.110113, 0.12784, 0.362898, 0.362898, 0.12784, 0.110113, 0.142116, 0.142116]"
O=C1Sc2ccc(S(=O)(=O)[O-])c3cccc1c23,"[-0.469042, 0.407032, -0.103629, 0.043822, -0.106751, -0.062022, -0.156186, 1.298346, -0.773265, -0.773265, -0.767558, 0.07559, -0.080536, -0.085512, -0.04567, -0.069157, 0.001134, 0.146645, 0.134636, 0.114279, 0.132276, 0.138835]"
COC(=O)c1cc(=O)nc(Nc2ccccc2C)s1,"[-0.129792, -0.221113, 0.60075, -0.560302, -0.035113, -0.220518, 0.634441, -0.630673, -0.559439, 0.407033, -0.382552, 0.153268, -0.188259, -0.092191, -0.099651, -0.153795, 0.088584, -0.368521, 0.014897, 0.119671, 0.119671, 0.119671, 0.181186, 0.368714, 0.126632, 0.112931, 0.110187, 0.112779, 0.123835, 0.123835, 0.123835]"
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]"
C=C1CC(CNC(=O)c2cn3cc(Br)cnc3n2)C1,"[-0.450196, 0.172553, -0.227932, 0.01916, 0.002071, -0.382332, 0.537361, -0.679986, 0.069992, -0.136915, 0.042029, 0.014286, -0.001805, -0.079174, 0.115044, -0.419864, 0.430567, -0.579062, -0.227932, 0.142462, 0.142462, 0.100297, 0.100297, 0.071451, 0.076374, 0.076374, 0.351848, 0.195835, 0.192007, 0.132134, 0.100297, 0.100297]"
O=C1[NH+]=CN=C2c3ccc(-c4ccccc4)nc3SC12,"[-0.469711, 0.610064, -0.340849, 0.363089, -0.424775, 0.348123, -0.086228, 0.012922, -0.17738, 0.282704, 0.009968, -0.11243, -0.092901, -0.072865, -0.092901, -0.11243, -0.39737, 0.215344, 0.042075, -0.257055, 0.42537, 0.171233, 0.145432, 0.154031, 0.118221, 0.115293, 0.114886, 0.115293, 0.118221, 0.274626]"
[O-]C(=O)c1ccc(N2C(=O)/C(=C/c3cc4c(cc3)OCO4)N=C2C)cc1,"[-0.826071, 0.690836, -0.82598, -0.063796, -0.084057, -0.175814, 0.203693, -0.235944, 0.482886, -0.596012, 0.051768, -0.10497, 0.089367, -0.242547, 0.157849, 0.180174, -0.200354, -0.113862, -0.260286, 0.218934, -0.271622, -0.52032, 0.44471, -0.440631, -0.174789, -0.08172, 0.115728, 0.134598, 0.125504, 0.155986, 0.150398, 0.102859, 0.093453, 0.093858, 0.158377, 0.155705, 0.16486, 0.132364, 0.114868]"
Cc1cc(=O)n(-c2cccc(C(F)(F)F)c2)n1C,"[-0.40285, 0.290456, -0.431873, 0.518687, -0.632569, -0.126706, 0.183872, -0.172614, -0.064093, -0.112579, -0.11357, 0.754871, -0.253923, -0.253923, -0.253923, -0.176162, -0.04036, -0.249736, 0.150767, 0.150767, 0.150767, 0.192564, 0.130859, 0.125407, 0.124445, 0.131426, 0.126664, 0.126664, 0.126664]"
CC[NH+](CC)C1(C#N)CCCOc2c(OC)cccc21,"[-0.357139, -0.005333, -0.074746, -0.005333, -0.357139, 0.170659, 0.270444, -0.427708, -0.208411, -0.158813, 0.062649, -0.283559, 0.099861, 0.177141, -0.217642, -0.132176, -0.22089, -0.059102, -0.157326, -0.06812, 0.130178, 0.130178, 0.130178, 0.123963, 0.123963, 0.331766, 0.123963, 0.123963, 0.130178, 0.130178, 0.130178, 0.133075, 0.133075, 0.103012, 0.103012, 0.07892, 0.07892, 0.110335, 0.110335, 0.110335, 0.137866, 0.120115, 0.124997]"
CC(C)Cc1cccc2ncc(Br)n12,"[-0.363403, 0.135026, -0.363403, -0.243913, 0.213585, -0.217281, -0.055634, -0.208484, 0.313092, -0.558371, -0.034974, 0.05357, -0.0601, -0.049316, 0.104899, 0.104899, 0.104899, 0.04641, 0.104899, 0.104899, 0.104899, 0.100363, 0.100363, 0.139575, 0.124993, 0.149061, 0.149449]"
CS(=O)(=O)Nc1nccc(Br)c1OC1CC1,"[-0.567864, 1.354985, -0.663619, -0.663619, -0.541861, 0.33745, -0.425582, 0.118489, -0.212429, 0.063846, -0.067036, 0.066984, -0.270896, 0.15183, -0.27086, -0.27086, 0.223296, 0.223296, 0.223296, 0.331689, 0.102788, 0.149254, 0.087922, 0.129875, 0.129875, 0.129875, 0.129875]"
S=c1n(CC(=O)Nc2ccc(OC)cc2)nc2n1CCC2,"[-0.708779, 0.290984, 0.097083, -0.190881, 0.571577, -0.611511, -0.408262, 0.215528, -0.173738, -0.227496, 0.248147, -0.255789, -0.129613, -0.207606, -0.175485, -0.411359, 0.333168, -0.096023, -2.5e-05, -0.12413, -0.206535, 0.169314, 0.144432, 0.361338, 0.123743, 0.130926, 0.112608, 0.101683, 0.101082, 0.130948, 0.138331, 0.096931, 0.096403, 0.098918, 0.099707, 0.132315, 0.132068]"
Cc1ccc(N2CC(C#N)S(=O)(=O)c3ccccc32)cc1,"[-0.377632, 0.160238, -0.150268, -0.1629, 0.157679, -0.187619, -0.048417, -0.202349, 0.359804, -0.460033, 1.132258, -0.647687, -0.647687, -0.2266, -0.059134, -0.127413, -0.034214, -0.192159, 0.210551, -0.1629, -0.150268, 0.120359, 0.120359, 0.120359, 0.116281, 0.128331, 0.125417, 0.125417, 0.21766, 0.130253, 0.120232, 0.122617, 0.124845, 0.128331, 0.116281]"
CC(=O)C(C)(C)c1ccc2c(c1)N(C)C(=O)C(C)O2,"[-0.478578, 0.544399, -0.57983, 0.073393, -0.374507, -0.374507, 0.052113, -0.144454, -0.189805, 0.163244, 0.064, -0.226109, -0.078929, -0.213973, 0.470164, -0.623303, 0.137805, -0.384186, -0.277723, 0.158924, 0.158924, 0.158924, 0.122301, 0.122301, 0.122301, 0.122301, 0.122301, 0.122301, 0.116869, 0.140064, 0.129089, 0.124544, 0.124544, 0.124544, 0.086868, 0.127895, 0.127895, 0.127895]"
CC(C)C(Cn1c(=O)oc2ccccc12)NC(=O)c1cccs1,"[-0.359146, 0.067316, -0.362953, 0.113811, -0.052724, -0.171221, 0.665471, -0.634254, -0.279648, 0.176349, -0.181794, -0.1042, -0.09835, -0.167925, 0.075258, -0.412557, 0.559529, -0.676601, -0.143005, -0.119021, -0.11393, -0.170652, 0.094012, 0.100134, 0.108449, 0.107696, 0.065724, 0.090295, 0.113356, 0.110391, 0.067205, 0.126178, 0.099247, 0.147228, 0.114908, 0.112164, 0.14063, 0.344777, 0.146805, 0.131293, 0.169759]"
O=C1CC([NH+]2CCC(C3N=c4ccccc4=N3)CC2)C(=O)N1,"[-0.606307, 0.653251, -0.362637, 0.003208, -0.026248, -0.044692, -0.179311, -0.011949, 0.219917, -0.464299, 0.222635, -0.163383, -0.046442, -0.046442, -0.163383, 0.222635, -0.464299, -0.179311, -0.044692, 0.56638, -0.5525, -0.469765, 0.186192, 0.186192, 0.171259, 0.337732, 0.127591, 0.127591, 0.100945, 0.100945, 0.085232, 0.11609, 0.133944, 0.123895, 0.123895, 0.133944, 0.100945, 0.100945, 0.127591, 0.127591, 0.425109]"
CC1OCCC1[NH2+]Cc1ccnc(SC(C)(C)C)c1,"[-0.40547, 0.200882, -0.378817, 0.079109, -0.231164, 0.078718, -0.212079, -0.058953, 0.13112, -0.206538, 0.111962, -0.369133, 0.234953, -0.248293, 0.309735, -0.392661, -0.392661, -0.392661, -0.221454, 0.12429, 0.12429, 0.12429, 0.072645, 0.063292, 0.063292, 0.120579, 0.120579, 0.116247, 0.351349, 0.351349, 0.136174, 0.136174, 0.154256, 0.097076, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.117358, 0.151307]"
CCCCc1c(O)oc(-c2ccc(OC)c(OC)c2)nc1=O,"[-0.326414, -0.075434, -0.12861, -0.096811, -0.2812, 0.511058, -0.471933, -0.258203, 0.474861, -0.054184, -0.085827, -0.217969, 0.182005, -0.171294, -0.140517, 0.143289, -0.250734, -0.128957, -0.187477, -0.5968, 0.589734, -0.675661, 0.096989, 0.096989, 0.096989, 0.061167, 0.061167, 0.070748, 0.070748, 0.082394, 0.082394, 0.483426, 0.129914, 0.145172, 0.106388, 0.106388, 0.106388, 0.106388, 0.106388, 0.106388, 0.13065]"
CCC=C(C)[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3,"[-0.322318, -0.063715, -0.143489, 0.04368, -0.357982, 0.13293, -0.319172, 0.429775, -0.23818, -0.111421, -0.123103, -0.147886, -0.14792, 0.061875, 0.277191, -0.383034, 0.277191, -0.383034, -0.090075, 0.290643, -0.40954, 0.492643, -0.740534, -0.332733, 0.101895, 0.101895, 0.101895, 0.073959, 0.073959, 0.098755, 0.118093, 0.118093, 0.118093, 0.106719, 0.117221, 0.117221, 0.081815, 0.081815, 0.084746, 0.084746, 0.092425, 0.092425, 0.14915, 0.393288]"
CCc1cc(=O)n2nc(N(C)C(C)C3(C)CC3)sc2n1,"[-0.320478, -0.14895, 0.333852, -0.391293, 0.533833, -0.673156, 0.025902, -0.411117, 0.257214, -0.09124, -0.212901, 0.11183, -0.383573, 0.142221, -0.38288, -0.263472, -0.266397, 0.02421, 0.286687, -0.509149, 0.111468, 0.108034, 0.106934, 0.105094, 0.104057, 0.160549, 0.135398, 0.116058, 0.117678, 0.081433, 0.122447, 0.124415, 0.129144, 0.122331, 0.111549, 0.110168, 0.119845, 0.117059, 0.12097, 0.114227]"
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1cc(C)ccc1F,"[-0.364944, -0.011096, 0.006463, -0.038006, 0.108034, -0.527005, 0.052412, 0.058818, -0.152021, -0.093976, -0.108404, -0.095542, -0.133769, 0.17033, -0.431331, 0.581467, -0.625247, -0.179759, -0.149327, 0.146072, -0.373651, -0.108209, -0.221408, 0.28582, -0.15679, 0.283496, 0.121039, 0.138523, 0.135581, 0.127775, 0.108413, 0.107578, 0.109885, 0.106875, 0.342149, 0.143047, 0.121043, 0.121841, 0.120757, 0.120939, 0.152132]"
CC(C)(C)CC(=O)Nc1nnc2c(C(=O)[O-])cccn12,"[-0.388317, 0.292279, -0.388317, -0.388317, -0.343553, 0.645995, -0.585089, -0.458254, 0.423878, -0.407206, -0.427427, 0.266156, -0.130081, 0.722722, -0.803078, -0.802122, -0.075528, -0.142986, -0.005221, -0.055084, 0.10649, 0.10649, 0.10649, 0.10649, 0.10649, 0.10649, 0.10649, 0.10649, 0.10649, 0.13585, 0.13585, 0.368486, 0.139389, 0.144946, 0.166623]"
C=C1N=C2CCCC(=O)[C@H]2[C@H](c2cccnc2)[C@H]1C(=O)OC,"[-0.418175, 0.271997, -0.491333, 0.340695, -0.229081, -0.106672, -0.2801, 0.531681, -0.522361, -0.220203, -0.009803, 0.022421, -0.083019, -0.134708, 0.094711, -0.434805, 0.070657, -0.22901, 0.616806, -0.599226, -0.249301, -0.127749, 0.158964, 0.158964, 0.115267, 0.115267, 0.08886, 0.08886, 0.134144, 0.134144, 0.175966, 0.081445, 0.13444, 0.125906, 0.093659, 0.093068, 0.141052, 0.115523, 0.115523, 0.115523]"
O=C(OC1C=Cc2ccccc2C1O)c1ccccc1,"[-0.614288, 0.604703, -0.295058, 0.143379, -0.16605, -0.138351, 0.057771, -0.142679, -0.101804, -0.101432, -0.130481, -0.008256, 0.181156, -0.635266, -0.081644, -0.088422, -0.098651, -0.064014, -0.098651, -0.088422, 0.079733, 0.122926, 0.122912, 0.113945, 0.109506, 0.109637, 0.107811, 0.078011, 0.439809, 0.117798, 0.117334, 0.111904, 0.117334, 0.117798]"
CCC([NH2+]C)c1cc2c(cc1Cl)OCCCO2,"[-0.316902, -0.142799, 0.101999, -0.171638, -0.199993, -0.021578, -0.218057, 0.153361, 0.173957, -0.254801, 0.108571, -0.099519, -0.283101, 0.07061, -0.216276, 0.06951, -0.288108, 0.101555, 0.109156, 0.113301, 0.092104, 0.078979, 0.108229, 0.361085, 0.323178, 0.140823, 0.134554, 0.137124, 0.156431, 0.163009, 0.067975, 0.082544, 0.110816, 0.102289, 0.071046, 0.080566]"
Cc1cc(SCC(=O)Nc2cc(Cl)ccc2O)n2cnnc2n1,"[-0.423227, 0.397372, -0.266358, 0.174345, -0.016326, -0.309041, 0.61221, -0.702104, -0.401404, 0.113687, -0.233243, 0.126097, -0.128688, -0.129911, -0.20762, 0.243848, -0.506118, -0.084354, 0.092752, -0.28911, -0.425966, 0.43165, -0.485663, 0.147307, 0.147307, 0.147307, 0.185704, 0.164584, 0.164584, 0.374468, 0.1557, 0.135733, 0.154893, 0.463599, 0.175985]"
Clc1cccc2ccnc(OCC3CCC[NH2+]3)c12,"[-0.12077, 0.145057, -0.176388, -0.051876, -0.153182, 0.127193, -0.230612, 0.102084, -0.489776, 0.417918, -0.237025, -0.009832, 0.139396, -0.176282, -0.143735, 0.018474, -0.230946, -0.135637, 0.141504, 0.12309, 0.121467, 0.134832, 0.095744, 0.095935, 0.088393, 0.094117, 0.097658, 0.092845, 0.09701, 0.085918, 0.097907, 0.098051, 0.36161, 0.379856]"
CC(C)C(C)(CC(=O)N1CCCC1(C)C)C(=O)[O-],"[-0.359385, 0.091877, -0.359385, 0.043546, -0.366499, -0.304357, 0.547954, -0.632778, -0.225898, -0.014573, -0.135901, -0.197313, 0.330749, -0.414548, -0.414548, 0.686477, -0.820558, -0.835938, 0.104678, 0.104678, 0.104678, 0.04351, 0.104678, 0.104678, 0.104678, 0.101766, 0.101766, 0.101766, 0.109626, 0.109626, 0.073691, 0.073691, 0.08309, 0.08309, 0.091315, 0.091315, 0.114793, 0.114793, 0.114793, 0.114793, 0.114793, 0.114793]"
COc1ccc2c(c1)OC1(CC[NH2+]CC1)CC2F,"[-0.130613, -0.244882, 0.289235, -0.274518, -0.069931, -0.163743, 0.268638, -0.35209, -0.308722, 0.31376, -0.256062, 0.008273, -0.21472, 0.008273, -0.256062, -0.323328, 0.249948, -0.231101, 0.106945, 0.106945, 0.106945, 0.128955, 0.116525, 0.15387, 0.120542, 0.120542, 0.106248, 0.106248, 0.382562, 0.382562, 0.106248, 0.106248, 0.120542, 0.120542, 0.123936, 0.123936, 0.047301]"
Cn1c(-c2ccccc2)cc(=O)c2c(O)cccc12,"[-0.229912, -0.003934, 0.197435, 0.025589, -0.133491, -0.084191, -0.102571, -0.084191, -0.133491, -0.38427, 0.46736, -0.693945, -0.2334, 0.350694, -0.523069, -0.282768, -0.023169, -0.250615, 0.178293, 0.12436, 0.12436, 0.12436, 0.121189, 0.108738, 0.111842, 0.108738, 0.121189, 0.148293, 0.459228, 0.147172, 0.119042, 0.125139]"
O=C([O-])Cc1cc2cccc(Br)n2c1,"[-0.855272, 0.754874, -0.833141, -0.300173, 0.101121, -0.354555, 0.159379, -0.177216, -0.087257, -0.213894, 0.160497, -0.087033, 0.010904, -0.19477, 0.117025, 0.117025, 0.146018, 0.140979, 0.119593, 0.147544, 0.128352]"
COc1ccc2ccccc2c1C1CC2CN(C)C(=O)C23CCC[NH+]13,"[-0.135598, -0.191753, 0.230691, -0.220571, -0.094262, 0.040424, -0.138329, -0.114847, -0.081291, -0.150341, 0.056657, -0.158464, 0.107061, -0.21249, -0.052458, -0.067018, -0.098245, -0.217348, 0.456154, -0.619194, 0.079024, -0.196264, -0.126372, -0.021849, -0.077189, 0.110572, 0.110572, 0.110572, 0.137951, 0.124631, 0.11491, 0.110293, 0.111399, 0.092305, 0.105677, 0.117511, 0.117511, 0.110242, 0.104059, 0.104059, 0.117493, 0.117493, 0.117493, 0.116807, 0.116807, 0.092671, 0.092671, 0.10498, 0.10498, 0.340214]"
C#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1,"[-0.369369, -0.01256, -0.020259, 0.132251, -0.412961, 0.171853, -0.511716, 0.206848, 0.223079, -0.563873, 0.010584, -0.12832, -0.08973, -0.099084, -0.08973, -0.12832, 0.010584, -0.12832, -0.08973, -0.099084, -0.08973, -0.12832, 0.276695, 0.136844, 0.136844, 0.146408, 0.428561, 0.109465, 0.107299, 0.10675, 0.107299, 0.109465, 0.109465, 0.107299, 0.10675, 0.107299, 0.109465]"
CC(=O)N[C@]1(C)CC[C@@]2(C)C[C@]1(C)C(C)=NC2(C)C,"[-0.498106, 0.647965, -0.658378, -0.460893, 0.283945, -0.414799, -0.190569, -0.178977, 0.11641, -0.377969, -0.222435, 0.036624, -0.373495, 0.321514, -0.434105, -0.525054, 0.288156, -0.397247, -0.397247, 0.151984, 0.151984, 0.151984, 0.332637, 0.123809, 0.123809, 0.123809, 0.087711, 0.087711, 0.076193, 0.076193, 0.108087, 0.108087, 0.108087, 0.088271, 0.088271, 0.119776, 0.119776, 0.119776, 0.131474, 0.131474, 0.131474, 0.115381, 0.115381, 0.115381, 0.115381, 0.115381, 0.115381]"
CCCC1=N[C@@H](C2CCOCC2)C(=[NH2+])N1C(C)C,"[-0.323741, -0.055902, -0.229736, 0.381859, -0.485665, 0.020318, 0.020704, -0.205259, 0.077336, -0.365077, 0.077336, -0.205259, 0.425755, -0.549691, -0.187823, 0.224769, -0.398928, -0.398928, 0.103146, 0.103146, 0.103146, 0.068013, 0.068013, 0.124852, 0.124852, 0.145117, 0.072266, 0.092073, 0.092073, 0.061469, 0.061469, 0.061469, 0.061469, 0.092073, 0.092073, 0.400797, 0.400797, 0.088923, 0.126783, 0.126783, 0.126783, 0.126783, 0.126783, 0.126783]"
Brc1cc2c(nc(C)c3c2C(=O)NC3=O)cc1,"[-0.114073, 0.122788, -0.171006, 0.044417, 0.228502, -0.454652, 0.362742, -0.418748, -0.174219, -0.045811, 0.585996, -0.532775, -0.495619, 0.599178, -0.544671, -0.139092, -0.10296, 0.136075, 0.141061, 0.141061, 0.141061, 0.409766, 0.13604, 0.144941]"
Cc1cc(C)n2nc(CC(=O)Nc3nc(-c4ccccn4)n[nH]3)nc2n1,"[-0.415067, 0.403673, -0.327502, 0.310984, -0.417596, 0.066814, -0.424648, 0.412656, -0.373718, 0.637582, -0.573106, -0.458604, 0.503119, -0.589973, 0.277806, 0.17974, -0.14727, -0.026897, -0.143311, 0.115323, -0.431483, -0.393923, -0.180642, -0.627248, 0.451406, -0.522825, 0.143479, 0.143479, 0.143479, 0.17135, 0.155508, 0.155508, 0.155508, 0.187831, 0.187831, 0.406811, 0.122719, 0.127977, 0.130593, 0.09505, 0.367589]"
CCc1nn(-c2cc(Oc3ccccc3)nc(C)n2)c(N)c1C(N)=O,"[-0.313393, -0.130623, 0.241989, -0.41699, -0.006796, 0.387948, -0.397408, 0.498639, -0.254426, 0.247806, -0.209932, -0.070605, -0.11928, -0.070605, -0.209932, -0.572448, 0.524597, -0.444311, -0.49634, 0.394003, -0.606587, -0.387728, 0.645272, -0.706192, -0.733101, 0.103459, 0.103459, 0.103459, 0.10128, 0.10128, 0.169586, 0.143414, 0.111991, 0.111103, 0.111991, 0.143414, 0.148311, 0.148311, 0.148311, 0.35145, 0.35145, 0.377086, 0.377086]"
O=C(OC1CC2[N+](O)(C)C(C1)CC2)C(c1ccccc1)CO,"[-0.586901, 0.63161, -0.306051, 0.215198, -0.26092, 0.08501, 0.296532, -0.436378, -0.320722, 0.09965, -0.249297, -0.190598, -0.181809, -0.2167, 0.088469, -0.148231, -0.089523, -0.107596, -0.094706, -0.15308, 0.124109, -0.625066, 0.061283, 0.116047, 0.121423, 0.125517, 0.461537, 0.163965, 0.166885, 0.178184, 0.11737, 0.126236, 0.112255, 0.101712, 0.116388, 0.112709, 0.101698, 0.137886, 0.108815, 0.109255, 0.107688, 0.109088, 0.113388, 0.051913, 0.067681, 0.438077]"
CCC(=O)c1ccc2c(c1)C(O)(C[NH3+])CCS2,"[-0.306205, -0.214536, 0.497666, -0.558717, -0.064486, -0.094012, -0.14059, 0.052967, -0.043114, -0.131368, 0.295363, -0.616737, -0.06878, -0.424564, -0.214248, -0.124542, -0.09567, 0.104099, 0.104099, 0.104099, 0.121027, 0.121027, 0.123894, 0.130508, 0.129979, 0.443105, 0.119479, 0.119479, 0.392928, 0.392928, 0.392928, 0.110293, 0.110293, 0.115702, 0.115702]"
CCC(=O)NC(NC(=O)Nc1ccccc1)C(F)(F)F,"[-0.303325, -0.223383, 0.625202, -0.652691, -0.457192, 0.141798, -0.504239, 0.707747, -0.680399, -0.460059, 0.253592, -0.215126, -0.083231, -0.138684, -0.083231, -0.215126, 0.687883, -0.243581, -0.243581, -0.243581, 0.10526, 0.10526, 0.10526, 0.120907, 0.120907, 0.361388, 0.100935, 0.375004, 0.367676, 0.126922, 0.105227, 0.104313, 0.105227, 0.126922]"
O=C(C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N)C,"[-0.481696, 0.4917, 0.197081, -0.436985, -0.273168, 0.476333, -0.644601, -0.307113, 0.378065, -0.621515, -0.033135, 0.049802, -0.13295, -0.091249, -0.092176, -0.095116, -0.132898, -0.001315, 0.285937, -0.40866, 0.289323, -0.392956, -0.474978, 0.152405, 0.163807, 0.142984, 0.390255, 0.406567, 0.136952, 0.106602, 0.109217, 0.106351, 0.111668, 0.116955, 0.187763, 0.161354, 0.15939]"
S(=O)(=O)(c1ccccc1)c1c(SCC)nn2c1nc(C)cc2C,"[1.143005, -0.670091, -0.670091, -0.119172, -0.084148, -0.083945, -0.065027, -0.083945, -0.084148, -0.382605, 0.168668, -0.042396, -0.078242, -0.317413, -0.331111, 0.090264, 0.321657, -0.46989, 0.387621, -0.420269, -0.333137, 0.305721, -0.412142, 0.123827, 0.122801, 0.119738, 0.122801, 0.123827, 0.102502, 0.102502, 0.116924, 0.116924, 0.116924, 0.143292, 0.143292, 0.143292, 0.168911, 0.154425, 0.154425, 0.154425]"
O=C1c2cccc3c2C(C(=O)CC3)C(=O)C1Cc1ccccc1,"[-0.531928, 0.471162, -0.097901, -0.093406, -0.092882, -0.122226, 0.065405, 0.033866, -0.262743, 0.541026, -0.567727, -0.265063, -0.148123, 0.520479, -0.501138, -0.222715, -0.171877, 0.106917, -0.1585, -0.091309, -0.112884, -0.091309, -0.1585, 0.117116, 0.119638, 0.123532, 0.209112, 0.131713, 0.131713, 0.105331, 0.105331, 0.154302, 0.104403, 0.104403, 0.113082, 0.106784, 0.105049, 0.106784, 0.113082]"
O=C1OC2(C(CC)N1C)CC[NH+](CCc1c3c([nH]c1)cccc3)CC2,"[-0.69337, 0.693072, -0.366372, 0.26882, 0.047366, -0.130917, -0.324785, -0.197491, -0.208404, -0.257783, -0.028586, -0.015446, -0.045987, -0.172756, -0.054762, -0.054431, 0.164327, -0.28713, -0.067374, -0.202965, -0.123479, -0.144784, -0.145265, -0.026467, -0.24555, 0.082697, 0.092512, 0.085791, 0.108914, 0.105974, 0.10451, 0.108892, 0.118844, 0.119754, 0.127412, 0.137715, 0.116584, 0.12497, 0.336245, 0.102338, 0.11623, 0.107392, 0.096722, 0.360631, 0.131514, 0.126104, 0.103242, 0.100245, 0.114036, 0.11603, 0.124606, 0.127995, 0.122622]"
CCCn1c(C)nnc1SC1Cc2ccccc2C1,"[-0.322208, -0.104733, -0.018548, -0.093586, 0.361501, -0.425054, -0.4507, -0.382184, 0.223426, -0.101214, 0.064226, -0.203147, 0.058506, -0.153223, -0.113801, -0.113801, -0.153223, 0.058506, -0.203147, 0.105678, 0.105678, 0.105678, 0.076702, 0.076702, 0.099441, 0.099441, 0.153746, 0.153746, 0.153746, 0.084607, 0.104525, 0.104525, 0.11423, 0.10534, 0.10534, 0.11423, 0.104525, 0.104525]"
Cc1cn2nc(Sc3nnc(N4CCCC4)s3)sc2n1,"[-0.38789, 0.266153, -0.224075, 0.166065, -0.251843, 0.092021, 0.029518, 0.074655, -0.252382, -0.403285, 0.258384, -0.080569, -0.011478, -0.134871, -0.134871, -0.011478, 0.020439, 0.076372, 0.206444, -0.556843, 0.133069, 0.133069, 0.133069, 0.183607, 0.080699, 0.080699, 0.088481, 0.088481, 0.088481, 0.088481, 0.080699, 0.080699]"
O=C1c2c3c(ncc2C(=O)C=C1N(c1ccccc1)CC)CCCC3=O,"[-0.43101, 0.399754, 0.01823, -0.132241, 0.292541, -0.416305, 0.134001, -0.094311, 0.460751, -0.613182, -0.390613, 0.143033, -0.078391, 0.146599, -0.161717, -0.080893, -0.106502, -0.080893, -0.161717, 0.023858, -0.347086, -0.216094, -0.101423, -0.266922, 0.485278, -0.493531, 0.111255, 0.163462, 0.128923, 0.112576, 0.111747, 0.112576, 0.128923, 0.093853, 0.093853, 0.116868, 0.116868, 0.116868, 0.115004, 0.115004, 0.091418, 0.091418, 0.124083, 0.124083]"
Cc1cc(F)c2c(c1)C(=O)C(=O)N2C[NH+]1CCOCC1C,"[-0.380508, 0.177588, -0.226341, 0.221854, -0.130958, 0.03957, -0.110567, -0.116204, 0.358598, -0.420071, 0.421463, -0.470742, -0.161161, 0.047749, -0.060575, -0.090279, 0.036597, -0.328366, 0.000251, 0.115265, -0.407284, 0.128126, 0.128126, 0.128126, 0.169077, 0.139253, 0.148604, 0.148604, 0.344088, 0.13068, 0.13068, 0.094433, 0.094433, 0.096425, 0.096425, 0.099038, 0.136002, 0.136002, 0.136002]"
NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,"[-0.673738, 0.609056, -0.713364, 0.072165, -0.327644, 0.30162, -0.420098, 0.282964, -0.069616, -0.122486, -0.115618, -0.158266, 0.07607, -0.213979, 0.036488, 0.57449, -0.188786, -0.188786, -0.170692, 0.134811, -0.360713, 0.39895, 0.39895, 0.199305, 0.151076, 0.133376, 0.171422, 0.183043]"
Fc1c(C2C([NH3+])C2)c(OCc2ccccc2)cc(F)c1,"[-0.147858, 0.293627, -0.177969, -0.058041, 0.122745, -0.466739, -0.291579, 0.273412, -0.217546, 0.018487, 0.052405, -0.139557, -0.093396, -0.108014, -0.092588, -0.148805, -0.398362, 0.358293, -0.158083, -0.411701, 0.11689, 0.106444, 0.412302, 0.407477, 0.40063, 0.136528, 0.141182, 0.095764, 0.084866, 0.112596, 0.107621, 0.10805, 0.106624, 0.115681, 0.155536, 0.183076]"
s1c2c(=O)cc(N3CCOCC3)oc2c(-c2occc2)c1,"[0.142085, -0.23349, 0.487034, -0.688878, -0.468835, 0.387129, -0.136098, -0.082003, 0.036579, -0.346489, 0.041166, -0.078462, -0.172506, 0.222008, -0.07229, 0.187896, -0.148568, 0.018338, -0.202201, -0.236312, -0.196076, 0.179712, 0.096429, 0.103873, 0.093505, 0.066096, 0.063891, 0.091722, 0.096901, 0.119588, 0.129433, 0.149749, 0.160464, 0.188608]"
COc1ccc(-c2cnc3ncnn3c2N2CCCC(C)C2)cc1,"[-0.125188, -0.253763, 0.265062, -0.235286, -0.105122, 0.040496, -0.155439, 0.129877, -0.53969, 0.450909, -0.616565, 0.202704, -0.346744, 0.036275, 0.250413, -0.080806, -0.031735, -0.142104, -0.158011, 0.064437, -0.359715, -0.065872, -0.113176, -0.213529, 0.11235, 0.101575, 0.100879, 0.132533, 0.114452, 0.111596, 0.149593, 0.068889, 0.087733, 0.081663, 0.092823, 0.075338, 0.076743, 0.057844, 0.107354, 0.111089, 0.10609, 0.072731, 0.090565, 0.119057, 0.131676]"
P(=O)(OCC)(OCC)Nc1ccc(N(C)C)cc1,"[1.329554, -0.745733, -0.449488, 0.145747, -0.358415, -0.4309, 0.143541, -0.352472, -0.629658, 0.24057, -0.174451, -0.184916, 0.173998, -0.11135, -0.218251, -0.214793, -0.168784, -0.141173, 0.050595, 0.069375, 0.121393, 0.113058, 0.100863, 0.063237, 0.055743, 0.093412, 0.116413, 0.115994, 0.286875, 0.096748, 0.098244, 0.097757, 0.07502, 0.100148, 0.09508, 0.079553, 0.098187, 0.103754, 0.115524]"
Cc1ccc(OS(C)(=O)=O)c(-n2nc3ccccc3n2)c1,"[-0.37522, 0.173514, -0.131192, -0.183499, 0.21646, -0.400837, 1.364428, -0.569883, -0.639903, -0.639903, 0.037867, 0.310817, -0.345589, 0.127397, -0.151988, -0.086605, -0.086605, -0.151988, 0.127397, -0.345589, -0.201247, 0.12511, 0.12511, 0.12511, 0.124695, 0.147371, 0.22806, 0.22806, 0.22806, 0.131058, 0.11614, 0.11614, 0.131058, 0.126193]"
CCS(=O)(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C,"[-0.297307, -0.265283, 1.16209, -0.674411, -0.674411, -0.323966, 0.109618, 0.224544, -0.385832, 0.679967, -0.496814, -0.588122, -0.259803, 0.608015, -0.586561, -0.213883, -0.139034, 0.214603, -0.390964, 0.121588, 0.121588, 0.121588, 0.162015, 0.162015, 0.343075, 0.170261, 0.170261, 0.170261, 0.114597, 0.114597, 0.114597, 0.137035, 0.137035, 0.137035]"
C#CCCCn1c(Br)nc2c(N)nc(N)nc12,"[-0.446519, 0.019856, -0.098332, -0.144938, -0.022334, -0.084156, 0.264757, -0.039831, -0.498024, -0.063935, 0.467454, -0.632552, -0.688218, 0.627493, -0.709364, -0.657314, 0.297489, 0.280965, 0.116491, 0.116491, 0.088021, 0.088021, 0.096687, 0.096687, 0.381375, 0.381375, 0.381178, 0.381178]"
O=C(Nc1c(O)c(OC=O)cc(C)c1)c1[n-]nnn1,"[-0.610964, 0.522545, -0.363287, 0.153143, 0.121285, -0.479253, 0.12918, -0.24249, 0.506527, -0.530997, -0.268391, 0.167594, -0.364446, -0.259658, 0.156473, -0.379292, -0.213529, -0.219329, -0.334641, 0.324849, 0.444147, 0.11521, 0.141904, 0.118847, 0.11624, 0.119505, 0.128828]"
S1(=O)(=O)[C@H]2[C@@H]([C@@H](C(=O)N(C)C)CC1)CN(c1ncc(F)cn1)C2,"[1.167957, -0.687411, -0.687411, -0.187487, -0.005934, -0.140224, 0.48937, -0.671279, -0.044497, -0.233494, -0.233494, -0.126564, -0.311255, -0.055465, -0.135477, 0.469031, -0.465079, 0.036626, 0.159775, -0.151145, 0.036626, -0.465079, -0.024589, 0.169288, 0.095508, 0.092317, 0.117742, 0.117742, 0.117742, 0.117742, 0.117742, 0.117742, 0.112681, 0.112681, 0.177936, 0.177936, 0.082888, 0.082888, 0.13736, 0.13736, 0.090603, 0.090603]"
O=C(Nn1cnc2ccccc12)c1occc1CSc1ccccc1,"[-0.602377, 0.510436, -0.343968, 0.075137, 0.135457, -0.531786, 0.15344, -0.156254, -0.109305, -0.09712, -0.169497, 0.056808, -0.008819, -0.136413, 0.06694, -0.258978, 0.074567, -0.160175, -0.164458, 0.069612, -0.139099, -0.086128, -0.10235, -0.086128, -0.139099, 0.367252, 0.163503, 0.127137, 0.108357, 0.112414, 0.135143, 0.148952, 0.170039, 0.124307, 0.124307, 0.118391, 0.110546, 0.110277, 0.110546, 0.118391]"
BrCC[NH2+]C[C@@H](O)Cn1c([N+]([O-])=O)ncc1,"[-0.173751, -0.113979, -0.000513, -0.169345, -0.064707, 0.205732, -0.579792, -0.128989, 0.043888, 0.205988, 0.56197, -0.403209, -0.429743, -0.458224, 0.021013, -0.063813, 0.138248, 0.138784, 0.106562, 0.099986, 0.371555, 0.36175, 0.124082, 0.1299, 0.078485, 0.414548, 0.120894, 0.124189, 0.148984, 0.189509]"
O=C1NC(c2ccco2)Nc2scc(-c3ccccc3)c21,"[-0.696732, 0.588072, -0.48358, 0.270688, 0.125763, -0.230282, -0.198877, 0.012019, -0.145822, -0.38688, 0.201113, 0.053314, -0.28632, 0.06837, 0.073373, -0.140209, -0.101915, -0.106759, -0.101915, -0.140209, -0.277395, 0.346217, 0.036699, 0.164301, 0.150617, 0.130607, 0.360222, 0.173511, 0.110275, 0.108565, 0.104331, 0.108565, 0.110275]"
Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1S(=O)(=O)[O-],"[-0.646854, 0.340014, -0.19151, -0.091714, -0.082433, 0.30977, -0.54031, -0.267443, -0.065574, 1.309022, -0.791183, -0.791183, -0.762961, -0.191208, 0.119455, -0.33454, 1.314721, -0.775075, -0.775075, -0.779355, 0.360876, 0.360876, 0.148081, 0.131558, 0.453602, 0.142449, 0.095993]"
O=c1nc(N)ccn1[C@@H]1O[C@](C#C)(CO)[C@@H](O)C1,"[-0.733052, 0.670989, -0.71481, 0.548596, -0.641135, -0.357367, 0.119595, -0.202967, 0.325891, -0.356572, 0.209818, -0.072928, -0.318671, 0.033871, -0.586998, 0.219016, -0.62339, -0.298766, 0.393472, 0.393472, 0.165391, 0.120207, 0.063721, 0.281004, 0.086245, 0.086245, 0.421971, 0.071863, 0.432674, 0.131308, 0.131308]"
CCC(C)(CO)NC(=O)Nc1ccc(-c2nccn2C(F)F)cc1,"[-0.326144, -0.156306, 0.282393, -0.415291, 0.043187, -0.599201, -0.520116, 0.704895, -0.660393, -0.467561, 0.272813, -0.206181, -0.10341, -0.044347, 0.290651, -0.538356, -0.019029, -0.096293, -0.157536, 0.525396, -0.223965, -0.223965, -0.10341, -0.206181, 0.112998, 0.112998, 0.112998, 0.085224, 0.085224, 0.115686, 0.115686, 0.115686, 0.06169, 0.06169, 0.38927, 0.349662, 0.362401, 0.129867, 0.121129, 0.131773, 0.15477, 0.078601, 0.121129, 0.129867]"
S=C1N(Cc2occc2)[C@](O)(C)CC(C)(C)N1,"[-0.821379, 0.446423, -0.209899, -0.085898, 0.19532, -0.180483, 0.011318, -0.20125, -0.243955, 0.501741, -0.645868, -0.470694, -0.322327, 0.371351, -0.41207, -0.41207, -0.394703, 0.116564, 0.116564, 0.126053, 0.147385, 0.145096, 0.445514, 0.141371, 0.141371, 0.141371, 0.123099, 0.123099, 0.125402, 0.125402, 0.125402, 0.125402, 0.125402, 0.125402, 0.354548]"
CC(C)(CO)C1[NH+]2CC3(C)C[NH+]1CC(c1ccccc1)(C2)C3O,"[-0.41605, 0.134977, -0.41605, 0.051393, -0.588158, 0.099119, -0.024923, -0.108946, 0.111862, -0.374445, -0.108946, -0.024923, -0.107411, 0.014076, 0.053597, -0.149688, -0.090077, -0.10357, -0.090077, -0.149688, -0.107411, 0.126948, -0.57426, 0.137522, 0.137522, 0.137522, 0.137522, 0.137522, 0.137522, 0.081202, 0.081202, 0.421513, 0.140269, 0.345587, 0.139745, 0.139745, 0.127491, 0.127491, 0.127491, 0.139745, 0.139745, 0.345587, 0.146762, 0.146762, 0.127621, 0.108514, 0.10936, 0.108514, 0.127621, 0.146762, 0.146762, 0.074051, 0.417967]"
CCCCC1(C)Nc2cc(F)ccc2N(C2CC[NH2+]CC2)C1=O,"[-0.32785, -0.070078, -0.120094, -0.19669, 0.20233, -0.408915, -0.464068, 0.19243, -0.342127, 0.304578, -0.172016, -0.265544, -0.139497, 0.057527, -0.17928, 0.128604, -0.224983, 0.001491, -0.198181, 0.001491, -0.224983, 0.470703, -0.612879, 0.096616, 0.096616, 0.096616, 0.065108, 0.065108, 0.075956, 0.075956, 0.080843, 0.080843, 0.128612, 0.128612, 0.128612, 0.3199, 0.172416, 0.143031, 0.131652, 0.06877, 0.113032, 0.113032, 0.108102, 0.108102, 0.374114, 0.374114, 0.108102, 0.108102, 0.113032, 0.113032]"
CCC(C(N)=O)N1C(=O)C(C)(C)Sc2ccc(N)cc21,"[-0.338877, -0.099388, -0.002395, 0.618152, -0.683631, -0.690994, -0.195047, 0.472534, -0.557046, 0.119332, -0.373831, -0.373831, -0.158807, -0.066317, -0.101707, -0.251843, 0.326286, -0.710969, -0.322883, 0.158969, 0.100486, 0.100486, 0.100486, 0.084158, 0.084158, 0.117821, 0.383234, 0.383234, 0.12557, 0.12557, 0.12557, 0.12557, 0.12557, 0.12557, 0.117969, 0.129956, 0.362967, 0.362967, 0.150946]"
S=c1n(C[NH+]2CC[NH+](C)CC2)nc(-c2ccncc2)n1N,"[-0.583555, 0.231392, 0.073528, 0.014628, -0.025574, -0.077074, -0.083334, 0.040217, -0.245098, -0.079992, -0.08058, -0.356153, 0.232685, 0.065793, -0.152146, 0.112637, -0.408234, 0.115788, -0.165387, 0.106008, -0.550689, 0.182158, 0.151533, 0.318477, 0.128766, 0.166282, 0.154731, 0.153712, 0.34162, 0.14416, 0.152018, 0.142007, 0.151537, 0.153899, 0.156613, 0.155449, 0.139391, 0.100405, 0.100417, 0.139849, 0.342444, 0.339671]"
[S+]1(=O)(O)N(Cc2ccc(OC)cc2)CCC(=O)c2c1cccc2,"[1.116723, -0.468816, -0.541436, -0.242694, -0.051756, 0.049707, -0.103278, -0.216507, 0.267901, -0.246041, -0.13221, -0.233005, -0.108095, -0.092031, -0.261753, 0.487354, -0.469009, -0.030415, -0.117293, -0.083798, -0.047889, -0.043425, -0.080555, 0.540795, 0.102437, 0.093446, 0.11598, 0.134926, 0.114591, 0.10437, 0.103822, 0.129676, 0.121591, 0.103972, 0.124823, 0.14139, 0.147944, 0.15811, 0.139926, 0.135869, 0.134656]"
[O-]C(=O)C(=C)[C@H](CC1=C(C)C(=O)CC1=O)CCC(=O)C,"[-0.807376, 0.698786, -0.82478, -0.01405, -0.370931, 0.020379, -0.184831, -0.025821, 0.035988, -0.366253, 0.484228, -0.526442, -0.432023, 0.484414, -0.507922, -0.138025, -0.275548, 0.623665, -0.60815, -0.489211, 0.146495, 0.14913, 0.066117, 0.105242, 0.106191, 0.151545, 0.136468, 0.13491, 0.181692, 0.185875, 0.09273, 0.065826, 0.128567, 0.100335, 0.173489, 0.149156, 0.150136]"
C#CCN(Cc1ccccc1Cl)C(=O)C(C)NC(N)=O,"[-0.387076, -0.025217, 0.007229, -0.164511, -0.070812, 0.015748, -0.12841, -0.098158, -0.078524, -0.16293, 0.10432, -0.094914, 0.465929, -0.638307, 0.104268, -0.382176, -0.472479, 0.766204, -0.784853, -0.77638, 0.279634, 0.123911, 0.123911, 0.109013, 0.109013, 0.121018, 0.110025, 0.117422, 0.135195, 0.084034, 0.121322, 0.121322, 0.121322, 0.34908, 0.387414, 0.387414]"
Fc1cc(C[N@@H+]([C@@H]2[C@@H]3[C@H]4[C@H]5[C@@H]3C[C@H]3[C@@H]2[C@@H]4C[C@@H]53)C)ccc1,"[-0.168956, 0.30563, -0.284114, 0.10082, -0.102739, 0.009275, 0.069364, -0.104219, -0.066478, -0.06052, -0.014957, -0.203529, -0.015302, -0.084539, -0.044222, -0.197928, -0.034591, -0.232605, -0.177826, -0.05385, -0.235972, 0.16271, 0.140442, 0.134365, 0.320697, 0.08829, 0.089002, 0.071212, 0.067995, 0.066741, 0.089506, 0.082793, 0.067509, 0.083623, 0.06925, 0.086512, 0.085645, 0.066513, 0.151257, 0.131574, 0.139677, 0.133169, 0.117608, 0.151171]"
S1/C(=C\c2ccc(F)cc2)C(=O)N(c2ccc(C([O-])=O)cc2)C1=O,"[-0.035008, -0.116213, -0.054041, 0.072388, -0.104764, -0.227394, 0.301846, -0.168355, -0.223509, -0.105869, 0.538243, -0.534499, -0.23744, 0.205964, -0.170663, -0.080059, -0.063175, 0.690188, -0.824867, -0.822451, -0.0776, -0.170199, 0.484941, -0.490767, 0.146873, 0.122789, 0.154799, 0.15043, 0.131078, 0.139127, 0.115502, 0.113257, 0.139447]"
CN(C)S(=O)(=O)CC(O)C(Cl)(Cl)Cl,"[-0.218328, -0.238926, -0.218328, 1.19926, -0.648484, -0.648484, -0.389976, 0.189115, -0.583923, 0.248387, -0.109511, -0.109511, -0.109511, 0.118123, 0.118123, 0.118123, 0.118123, 0.118123, 0.118123, 0.184707, 0.184707, 0.105798, 0.454267]"
NC(=O)c1nc2cc(F)c(N3CCCC3)cc2nc1N,"[-0.677752, 0.588796, -0.696401, -0.054911, -0.3195, 0.150377, -0.290435, 0.209862, -0.144535, 0.112807, -0.053629, -0.025341, -0.136992, -0.136992, -0.025341, -0.336106, 0.221338, -0.559556, 0.430592, -0.646707, 0.375531, 0.375531, 0.162665, 0.074528, 0.074528, 0.083518, 0.083518, 0.083518, 0.083518, 0.074528, 0.074528, 0.123161, 0.360678, 0.360678]"
O=c1n2c3c(nccc3)n(C)c2c(C#N)c(N)c1C,"[-0.651532, 0.475462, -0.142636, 0.077036, 0.243748, -0.431973, 0.102169, -0.156869, -0.093156, -0.040312, -0.209838, 0.264047, -0.256478, 0.347686, -0.559125, 0.301625, -0.617493, -0.207908, -0.3256, 0.098765, 0.136748, 0.136498, 0.132183, 0.132183, 0.132183, 0.380331, 0.380331, 0.117308, 0.117308, 0.117308]"
O=C(NC1CC(F)(F)C1)C12COCC1C[NH+](Cc1ccccc1)C2,"[-0.647378, 0.547162, -0.430516, 0.226364, -0.377059, 0.608698, -0.260808, -0.260808, -0.377059, -0.037439, 0.014511, -0.330963, 0.026551, -0.056079, -0.072737, 0.013023, -0.095683, 0.06663, -0.151512, -0.091705, -0.100079, -0.091705, -0.151512, -0.090769, 0.323787, 0.069019, 0.145835, 0.145835, 0.145835, 0.145835, 0.087056, 0.087056, 0.08103, 0.08103, 0.115975, 0.129961, 0.129961, 0.306179, 0.135736, 0.135736, 0.126125, 0.109873, 0.110285, 0.109873, 0.126125, 0.136363, 0.136363]"
Cc1nc(-c2ccccc2)cc(=O)n1CC(C)(C)[NH3+],"[-0.454762, 0.456796, -0.534717, 0.291837, 0.019903, -0.125909, -0.09377, -0.093345, -0.09377, -0.125909, -0.375518, 0.536136, -0.648076, -0.134435, -0.136347, 0.373293, -0.437371, -0.437371, -0.535001, 0.159105, 0.159105, 0.159105, 0.114336, 0.113276, 0.111093, 0.113276, 0.114336, 0.166821, 0.131824, 0.131824, 0.137897, 0.137897, 0.137897, 0.137897, 0.137897, 0.137897, 0.415617, 0.415617, 0.415617]"
O=C([O-])Cc1c(C(F)(F)F)ccc(Cl)c1F,"[-0.850707, 0.749137, -0.800662, -0.331153, 0.055278, -0.17923, 0.774205, -0.252629, -0.252629, -0.252629, -0.089596, -0.136662, 0.047919, -0.093809, 0.177236, -0.125212, 0.134933, 0.134933, 0.137189, 0.154087]"
CC(c1ncc(C(C)(C)C)o1)S(=O)c1ncccc1Cl,"[-0.338155, -0.137347, 0.37075, -0.487184, -0.100779, 0.166856, 0.212083, -0.382038, -0.382038, -0.382038, -0.190347, 0.554622, -0.671247, 0.046896, -0.364786, 0.109356, -0.098059, -0.08881, 0.103274, -0.066347, 0.129672, 0.129672, 0.129672, 0.141046, 0.150736, 0.114631, 0.114631, 0.114631, 0.114631, 0.114631, 0.114631, 0.114631, 0.114631, 0.114631, 0.106954, 0.146939, 0.158969]"
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCC1,"[-0.670352, 1.091186, -0.670352, -0.107883, -0.085556, -0.086736, -0.063712, -0.086736, -0.085556, -0.217775, -0.436206, 0.323661, 0.090903, -0.185209, -0.196119, 0.044998, -0.154117, -0.219222, 0.342682, -0.111895, -0.00418, -0.136173, -0.136173, -0.00418, 0.126863, 0.124775, 0.118813, 0.124775, 0.126863, 0.166501, 0.158221, 0.146723, 0.082738, 0.082738, 0.085054, 0.085054, 0.085054, 0.085054, 0.082738, 0.082738]"
[NH3+]CC1(O)CCN(C(=O)c2ccc(F)c(F)c2F)CC1,"[-0.426464, -0.049541, 0.330515, -0.642917, -0.260064, -0.007444, -0.150133, 0.518672, -0.677148, -0.159427, -0.073162, -0.21452, 0.208155, -0.128962, 0.065609, -0.104632, 0.173415, -0.114064, -0.007444, -0.260064, 0.394163, 0.394163, 0.394163, 0.115276, 0.115276, 0.43651, 0.117516, 0.117516, 0.087095, 0.087095, 0.142754, 0.168875, 0.087095, 0.087095, 0.117516, 0.117516]"
Clc1c(Cl)c2c(cc1OCCCC([O-])=O)C(=O)N(CC)C2=O,"[-0.063588, -0.017717, 0.126147, -0.062495, -0.169417, -0.025635, -0.194044, 0.250221, -0.224918, 0.060111, -0.130249, -0.281322, 0.753498, -0.877, -0.823912, 0.522649, -0.541678, -0.233119, 0.052974, -0.359911, 0.541177, -0.548759, 0.158685, 0.085575, 0.084347, 0.08371, 0.083658, 0.113412, 0.112224, 0.086137, 0.085132, 0.115555, 0.114452, 0.124101]"
S(/C(Nc1ccc(OC(F)(F)F)cc1)=C\[N+]([O-])=O)C,"[-0.040622, 0.277349, -0.288521, 0.18004, -0.136733, -0.19505, 0.274491, -0.403555, 0.973499, -0.267756, -0.260162, -0.256543, -0.178352, -0.154476, -0.305664, 0.670967, -0.590335, -0.553096, -0.339161, 0.377441, 0.147099, 0.148901, 0.156101, 0.141759, 0.178126, 0.164554, 0.137242, 0.142454]"
C=Cc1nc2c(C(N)=[NH2+])c(-c3cccnc3)cc(C)n2n1,"[-0.238626, -0.13276, 0.371013, -0.572549, 0.289867, -0.196117, 0.573902, -0.61684, -0.606191, 0.107658, 0.004098, -0.072633, -0.133595, 0.104549, -0.408948, 0.060059, -0.265485, 0.270852, -0.411147, 0.113483, -0.409077, 0.14318, 0.14318, 0.133897, 0.414612, 0.414612, 0.409907, 0.409907, 0.141354, 0.135407, 0.097138, 0.106269, 0.165934, 0.15103, 0.15103, 0.15103]"
CC(c1ccccc1)n1c(-c2nccn2CCO)nc2ccccc12,"[-0.382825, 0.133231, 0.04016, -0.133243, -0.094073, -0.100628, -0.094073, -0.133243, -0.104017, 0.236491, 0.177454, -0.485657, -0.029721, -0.113374, 0.012045, -0.088103, 0.114968, -0.618099, -0.545154, 0.158417, -0.163715, -0.112248, -0.100868, -0.172247, 0.096409, 0.124359, 0.124359, 0.124359, 0.081697, 0.099283, 0.108897, 0.10834, 0.108897, 0.099283, 0.128967, 0.16474, 0.103947, 0.103947, 0.059344, 0.059344, 0.440914, 0.125089, 0.109258, 0.112763, 0.114326]"
O=C1CC(O)Cc2scc(Cc3ccccc3)c21,"[-0.558736, 0.51004, -0.335084, 0.291268, -0.650433, -0.250224, 0.061987, 0.093366, -0.263875, 0.112087, -0.202302, 0.113728, -0.160613, -0.099561, -0.116335, -0.099561, -0.160613, -0.180138, 0.13009, 0.13009, 0.041174, 0.446271, 0.121195, 0.121195, 0.170919, 0.100662, 0.100662, 0.109179, 0.105176, 0.10403, 0.105176, 0.109179]"
O=C(OC)C1=CCC[N@@H+](CCC=C(c2ccccc2)c2ccccc2)C1,"[-0.604231, 0.602695, -0.254895, -0.127331, -0.127736, -0.033928, -0.153742, -0.038638, -0.010201, -0.031454, -0.151209, -0.154405, -0.00398, 0.072497, -0.141817, -0.096213, -0.109199, -0.094141, -0.14673, 0.068467, -0.148525, -0.096226, -0.113588, -0.093566, -0.147687, -0.057016, 0.110293, 0.12124, 0.108489, 0.128051, 0.127422, 0.122697, 0.133169, 0.118461, 0.336305, 0.11943, 0.115631, 0.095679, 0.114644, 0.10342, 0.111055, 0.106577, 0.105842, 0.107696, 0.112439, 0.108214, 0.106665, 0.105638, 0.106352, 0.104717, 0.141042, 0.121632]"
C=CC[C@@](C#N)(c1ccc(OC)c(OC)c1)c1cnccn1,"[-0.325684, -0.031281, -0.181176, 0.028135, 0.326683, -0.52695, 0.032295, -0.137041, -0.207928, 0.150156, -0.185471, -0.135598, 0.158547, -0.246401, -0.128834, -0.242648, 0.169951, 0.026793, -0.326808, 0.055628, 0.067857, -0.341075, 0.140503, 0.140503, 0.095194, 0.119864, 0.119864, 0.121513, 0.138787, 0.103259, 0.103259, 0.103259, 0.103259, 0.103259, 0.103259, 0.142347, 0.129485, 0.115735, 0.117507]"
O=C([O-])Cc1onc(-c2ccccc2)c1-c1ccccc1,"[-0.789994, 0.749471, -0.837086, -0.352014, 0.244997, -0.079348, -0.355043, 0.156757, 0.041827, -0.122678, -0.094046, -0.091386, -0.094046, -0.122678, -0.157202, 0.094703, -0.139756, -0.09547, -0.108018, -0.09547, -0.139756, 0.145318, 0.145318, 0.112047, 0.111908, 0.10937, 0.111908, 0.112047, 0.105629, 0.108846, 0.10937, 0.108846, 0.105629]"
N1=C(c2ccccc2)CN=C(NC[NH+]2CCCCC2)N1,"[-0.291865, 0.179823, 0.020372, -0.13296, -0.093191, -0.093876, -0.093577, -0.134114, -0.011686, -0.613616, 0.498027, -0.44467, 0.080959, -0.049026, -0.039429, -0.152198, -0.127337, -0.146478, -0.045254, -0.28928, 0.11326, 0.11188, 0.106824, 0.112502, 0.108615, 0.088242, 0.089515, 0.357799, 0.144364, 0.121587, 0.321979, 0.11879, 0.111917, 0.1007, 0.085574, 0.0748, 0.074926, 0.087244, 0.094506, 0.122667, 0.117718, 0.313963]"
CC(=O)OC1CC[NH+]2CC(OC(C)=O)C(C)(O)C(OC(C)=O)C12,"[-0.514377, 0.718347, -0.61518, -0.314374, 0.183941, -0.209477, -0.027905, -0.012152, -0.118376, 0.113214, -0.284389, 0.722594, -0.513782, -0.621143, 0.280868, -0.4329, -0.643683, 0.050027, -0.288615, 0.711008, -0.512199, -0.551932, -0.012255, 0.171622, 0.171622, 0.171622, 0.08226, 0.117033, 0.117033, 0.131401, 0.131401, 0.346026, 0.144952, 0.144952, 0.08811, 0.171622, 0.171622, 0.171622, 0.132686, 0.132686, 0.132686, 0.382176, 0.125013, 0.171622, 0.171622, 0.171622, 0.139729]"
CCC(C)n1nccc1NC(=O)C(C)[NH2+]C1CCc2nc(C)nn2C1,"[-0.319427, -0.129477, 0.146652, -0.38275, 0.057744, -0.406841, 0.003775, -0.334283, 0.263074, -0.423562, 0.546006, -0.583201, 0.068, -0.396916, -0.238313, 0.12435, -0.18483, -0.202805, 0.315654, -0.624617, 0.429629, -0.419414, -0.484687, 0.125973, -0.122177, 0.101886, 0.104151, 0.106701, 0.075179, 0.081086, 0.083525, 0.12502, 0.119592, 0.11466, 0.13259, 0.164019, 0.367292, 0.142011, 0.141918, 0.147935, 0.147712, 0.359922, 0.351267, 0.115278, 0.124625, 0.108192, 0.127284, 0.129636, 0.14608, 0.145972, 0.146527, 0.130241, 0.13214]"
S(c1c(O)cccc1)CC/C=C/P([O-])([O-])=O,"[-0.228844, -0.075716, 0.29724, -0.489992, -0.249733, -0.123333, -0.144841, -0.131276, -0.107099, -0.120114, -0.092068, -0.330274, 1.312022, -0.87887, -0.878751, -0.876968, 0.344615, 0.093964, 0.059758, 0.072049, 0.083914, 0.086637, 0.09529, 0.053803, 0.055865, 0.08269, 0.090033]"
Cc1cc2c(C)c(C[NH+]3CCOCC3)c(=O)oc2c2c1C[NH2+]CC2,"[-0.376613, 0.10687, -0.171463, -0.078907, 0.210721, -0.399147, -0.1916, -0.079891, -0.004492, -0.088303, 0.043613, -0.349106, 0.043613, -0.088303, 0.580674, -0.619576, -0.236575, 0.196168, -0.036331, 0.005811, -0.040482, -0.190406, 0.003837, -0.185545, 0.127203, 0.127203, 0.127203, 0.129231, 0.154312, 0.154312, 0.154312, 0.14422, 0.14422, 0.321585, 0.137967, 0.137967, 0.086289, 0.086289, 0.086289, 0.086289, 0.137967, 0.137967, 0.128265, 0.128265, 0.377692, 0.377692, 0.110679, 0.110679, 0.115668, 0.115668]"
O=C1O[C@@]2(C)O[C@@]3(C)O[C@]1(c1ccccc1)[C@]2(C)O3,"[-0.531627, 0.585113, -0.335397, 0.433302, -0.45153, -0.451885, 0.670866, -0.487569, -0.384832, 0.051428, 0.039164, -0.133503, -0.088, -0.095094, -0.088, -0.133503, 0.177601, -0.39653, -0.384458, 0.156773, 0.156773, 0.156773, 0.172767, 0.172767, 0.172767, 0.115576, 0.110929, 0.109829, 0.110929, 0.115576, 0.150999, 0.150999, 0.150999]"
CC1CN(C(C)Cn2c(=O)[nH]c3ccccc3c2=O)CC(C)O1,"[-0.398351, 0.227767, -0.109449, -0.26174, 0.135363, -0.387939, -0.066, -0.216417, 0.661711, -0.672042, -0.432615, 0.253197, -0.202364, -0.044437, -0.123916, -0.064329, -0.174003, 0.524402, -0.599516, -0.109449, 0.227767, -0.398351, -0.386635, 0.120311, 0.120311, 0.120311, 0.033878, 0.081914, 0.081914, 0.054595, 0.117377, 0.117377, 0.117377, 0.092212, 0.092212, 0.405884, 0.149641, 0.120469, 0.119666, 0.113257, 0.081914, 0.081914, 0.033878, 0.120311, 0.120311, 0.120311]"
O=C1CC(C(=O)Nc2ccccc2)n2nc(-c3ccccc3)cc2N1,"[-0.662789, 0.63099, -0.323526, -0.008158, 0.548186, -0.64894, -0.394144, 0.238506, -0.209178, -0.078135, -0.130291, -0.074457, -0.210231, 0.063089, -0.437382, 0.169549, 0.038916, -0.133824, -0.094928, -0.102766, -0.096447, -0.125584, -0.378446, 0.287291, -0.414749, 0.183267, 0.150717, 0.139191, 0.357775, 0.139859, 0.112474, 0.108512, 0.111739, 0.128792, 0.115845, 0.106762, 0.106905, 0.110799, 0.099434, 0.179181, 0.396194]"
S(c1c2c([nH]cc2CC[NH+](C(C)C)C(C)C)ccc1)C,"[-0.133974, 0.035482, -0.082798, 0.16484, -0.289481, -0.067974, -0.036325, -0.181656, -0.044953, -0.102518, 0.220177, -0.404645, -0.389348, 0.22033, -0.398121, -0.393205, -0.189587, -0.109356, -0.168822, -0.343063, 0.374518, 0.137608, 0.092691, 0.084798, 0.10848, 0.114486, 0.319401, 0.082355, 0.12123, 0.132997, 0.133695, 0.127223, 0.121991, 0.13732, 0.076218, 0.136725, 0.132103, 0.123076, 0.135424, 0.121685, 0.129097, 0.127026, 0.107845, 0.100362, 0.126941, 0.140511, 0.149189]"
CCC1(CC)CN(CCO)c2cc(N)ccc2N1C,"[-0.315907, -0.144931, 0.188246, -0.149882, -0.321617, -0.107268, -0.121904, -0.070651, 0.106042, -0.638453, 0.11986, -0.362385, 0.282532, -0.745116, -0.298962, -0.190339, 0.044165, -0.222222, -0.2171, 0.103871, 0.103871, 0.103871, 0.076785, 0.076785, 0.076785, 0.076785, 0.103871, 0.103871, 0.103871, 0.075051, 0.075051, 0.083228, 0.083228, 0.059075, 0.059075, 0.434727, 0.12966, 0.347848, 0.347848, 0.124549, 0.113849, 0.10078, 0.10078, 0.10078]"
O=c1n([C@@H]2c3c(ccc(OC)c3)C(=O)C(C)(C)[C@H]2O)cccc1,"[-0.69908, 0.513472, -0.105609, -0.004704, 0.07549, -0.128551, -0.036262, -0.2397, 0.305304, -0.2176, -0.138228, -0.265398, 0.426249, -0.556992, 0.053663, -0.378371, -0.368482, 0.160101, -0.58723, 0.047874, -0.196741, 0.009667, -0.281444, 0.107528, 0.115103, 0.144187, 0.117553, 0.109514, 0.109828, 0.143158, 0.121901, 0.133228, 0.136641, 0.114912, 0.111195, 0.114922, 0.073409, 0.415358, 0.134089, 0.136138, 0.125493, 0.148413]"
Cc1nn(C)cc1NC(=O)C1CCCCC1C(=O)[O-],"[-0.374966, 0.160965, -0.503751, 0.241576, -0.256952, -0.202155, 0.079886, -0.391055, 0.559126, -0.601652, -0.115724, -0.137124, -0.122933, -0.120063, -0.136524, -0.118902, 0.707461, -0.85194, -0.814483, 0.132081, 0.132081, 0.132081, 0.128754, 0.128754, 0.128754, 0.145027, 0.336116, 0.088592, 0.07696, 0.07696, 0.068674, 0.068674, 0.068479, 0.068479, 0.066699, 0.066699, 0.085344]"
O=C1N=CN=C2C1=NCN2C1CC(O)C(CO)O1,"[-0.601113, 0.582729, -0.62025, 0.375582, -0.529947, 0.353362, 0.053508, -0.267546, 0.04187, -0.114573, 0.316519, -0.293459, 0.220084, -0.632071, 0.113066, 0.069081, -0.635061, -0.361476, 0.108675, 0.17565, 0.17565, 0.076282, 0.122039, 0.122039, 0.067284, 0.447753, 0.061228, 0.064492, 0.064492, 0.444109]"
O=c1cc(C(F)(F)F)oc2cc(F)cc(F)c12,"[-0.583615, 0.507371, -0.301109, 0.105697, 0.7111, -0.228807, -0.228807, -0.228807, -0.145252, 0.318455, -0.36269, 0.380232, -0.143546, -0.37698, 0.362724, -0.137632, -0.277436, 0.208163, 0.209054, 0.211883]"
COc1ccc(N2C(=O)C(OC)C2c2ccc3c(c2)OCO3)cc1,"[-0.129689, -0.252195, 0.249593, -0.210916, -0.150421, 0.171358, -0.185181, 0.472672, -0.588514, 0.024403, -0.278235, -0.127323, 0.011782, 0.042387, -0.15187, -0.192095, 0.156035, 0.16792, -0.252121, -0.27962, 0.227189, -0.280585, -0.150421, -0.210916, 0.106083, 0.106083, 0.106083, 0.133179, 0.12034, 0.099751, 0.101307, 0.101307, 0.101307, 0.101734, 0.112522, 0.14465, 0.150602, 0.089149, 0.089149, 0.12034, 0.133179]"
O=[n+]1c2c(n(O)c3c1C(=O)N(CCOC)CC3)cccc2,"[-0.363444, 0.369858, 0.043966, 0.102983, 0.192349, -0.380344, 0.211111, -0.097315, 0.483734, -0.624972, -0.119818, -0.068832, 0.036265, -0.297657, -0.133674, -0.03295, -0.241662, -0.156049, -0.021547, -0.057896, -0.114027, 0.467781, 0.095694, 0.107186, 0.06721, 0.067868, 0.091354, 0.10578, 0.089417, 0.095873, 0.134866, 0.163863, 0.170338, 0.167839, 0.145379, 0.145395, 0.154078]"
S=C(N(C)C)NC(=S)Nc1cc2c(cc1)cccc2,"[-0.706396, 0.39626, 0.073625, -0.251052, -0.230388, -0.406459, 0.491273, -0.715709, -0.355894, 0.22509, -0.229725, 0.076065, 0.061394, -0.131022, -0.181279, -0.147129, -0.100502, -0.094798, -0.146728, 0.138763, 0.13134, 0.133374, 0.11993, 0.116679, 0.137658, 0.378385, 0.378969, 0.138515, 0.121256, 0.131042, 0.115048, 0.110121, 0.109162, 0.113134]"
O=S(=O)(NC1CCCCC1[NH2+]Cc1ccco1)c1ccccc1,"[-0.643369, 1.211023, -0.643369, -0.56762, 0.121843, -0.185793, -0.124674, -0.13648, -0.189336, 0.084627, -0.232975, -0.086092, 0.162994, -0.232208, -0.190567, 0.03477, -0.171205, -0.1265, -0.081713, -0.082615, -0.056875, -0.082615, -0.081713, 0.348316, 0.084827, 0.097285, 0.097285, 0.0828, 0.0828, 0.084038, 0.084038, 0.103757, 0.103757, 0.056862, 0.356064, 0.356064, 0.147496, 0.147496, 0.168003, 0.145408, 0.130658, 0.128564, 0.123801, 0.118779, 0.123801, 0.128564]"
CCC([NH3+])C(c1ccc(Cl)s1)n1cnc(C#N)n1,"[-0.323952, -0.152173, 0.137367, -0.454142, 0.001942, -0.058027, -0.122372, -0.179543, 0.060654, -0.058216, 0.049217, 0.143907, 0.125643, -0.461914, 0.274756, 0.279107, -0.412733, -0.324496, 0.114074, 0.114074, 0.114074, 0.092707, 0.092707, 0.113854, 0.389748, 0.389748, 0.389748, 0.164246, 0.162079, 0.164388, 0.173528]"
Cn1c(=O)c(NC(=O)CO)c(N)n(N2CCCCC2)c1=O,"[-0.194553, -0.195195, 0.4708, -0.660673, -0.184541, -0.371608, 0.557383, -0.659056, -0.022391, -0.604767, 0.36627, -0.605684, -0.170292, -0.066896, -0.049717, -0.145534, -0.115988, -0.145534, -0.049717, 0.586494, -0.603966, 0.121332, 0.121332, 0.121332, 0.358222, 0.103502, 0.103502, 0.428002, 0.376325, 0.376325, 0.075178, 0.075178, 0.080042, 0.080042, 0.067209, 0.067209, 0.080042, 0.080042, 0.075178, 0.075178]"
Cc1nnc(C2COc3cc(Br)oc32)n1C,"[-0.425591, 0.356708, -0.44997, -0.400066, 0.258739, -0.113265, 0.075126, -0.273241, 0.160215, -0.320795, 0.19393, -0.065051, -0.161898, 0.040712, -0.026781, -0.225266, 0.154334, 0.154334, 0.154334, 0.127491, 0.090934, 0.090934, 0.199228, 0.13497, 0.13497, 0.13497]"
Cc1snc(-c2ccccc2Br)c1C#N,"[-0.377241, 0.129084, 0.233175, -0.441615, 0.226272, -0.017878, -0.104013, -0.09286, -0.067836, -0.137845, 0.078243, -0.10799, -0.147021, 0.345055, -0.50297, 0.156576, 0.156576, 0.156576, 0.13486, 0.120262, 0.123708, 0.136883]"
NC(=O)c1cc2ccc(=O)cc-2oc1Nc1cc(F)cc(F)c1,"[-0.685408, 0.625276, -0.681851, -0.271178, -0.020678, -0.055356, -0.074116, -0.246232, 0.47145, -0.731154, -0.384625, 0.276095, -0.172957, 0.45395, -0.359168, 0.298218, -0.351378, 0.349687, -0.157573, -0.388567, 0.352708, -0.156829, -0.358521, 0.392936, 0.392936, 0.165477, 0.132396, 0.129235, 0.16584, 0.343562, 0.176954, 0.191919, 0.176954]"
CCOC(=O)c1nocc1C(=O)c1sccc1Cl,"[-0.364498, 0.126385, -0.275967, 0.593015, -0.547529, 0.050217, -0.22876, 0.005426, 0.068697, -0.153758, 0.479944, -0.522241, -0.208974, 0.133143, -0.123618, -0.172074, 0.149016, -0.074658, 0.12105, 0.12105, 0.12105, 0.078038, 0.078038, 0.195006, 0.188284, 0.163716]"
CCOC(=O)c1cnc(Br)c(C#N)c1,"[-0.363792, 0.127154, -0.276106, 0.600658, -0.597086, -0.104781, 0.150292, -0.355856, 0.249804, -0.062751, -0.028801, 0.31706, -0.451215, -0.02007, 0.120104, 0.120104, 0.120104, 0.074208, 0.074208, 0.130792, 0.17597]"
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]"
O=C([O-])c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1,"[-0.773868, 0.679058, -0.746337, 0.075359, -0.144017, 0.272519, -0.345076, 0.381993, -0.537367, -0.256261, -0.038396, -0.174891, 0.377297, -0.58867, -0.004077, -0.256074, 0.255761, -0.209021, -0.075232, -0.121972, -0.076749, -0.208005, 0.174927, 0.472469, 0.158292, 0.119819, 0.122186, 0.113889, 0.108079, 0.111875, 0.132492]"
CC(C)Oc1nc2ccccc2nc1N1CCC(C(=O)[O-])CC1,"[-0.402651, 0.30116, -0.402651, -0.255138, 0.339476, -0.46045, 0.166566, -0.175635, -0.093268, -0.096569, -0.173424, 0.156251, -0.447422, 0.228593, -0.177358, -0.028709, -0.158531, -0.112327, 0.71374, -0.85494, -0.829856, -0.158531, -0.028709, 0.122525, 0.122525, 0.122525, 0.042202, 0.122525, 0.122525, 0.122525, 0.121408, 0.10879, 0.10879, 0.120675, 0.071836, 0.071836, 0.084765, 0.084765, 0.086957, 0.084765, 0.084765, 0.071836, 0.071836]"
O=C(NC1CCCC1)c1nnc2c(O)c3c(nn12)CCC3,"[-0.670409, 0.52382, -0.409664, 0.191063, -0.181021, -0.111418, -0.112192, -0.182386, 0.090233, -0.284379, -0.332776, 0.12768, 0.244467, -0.448137, -0.089663, 0.240355, -0.358786, 0.155546, -0.192007, -0.106189, -0.134264, 0.344926, 0.060155, 0.078194, 0.084246, 0.065872, 0.062908, 0.066272, 0.063454, 0.088395, 0.079743, 0.466612, 0.112295, 0.112731, 0.080493, 0.082147, 0.095562, 0.096124]"
CC(C)(C)c1cnnc(Br)c1C(=O)[O-],"[-0.382802, 0.237129, -0.38413, -0.392407, 0.071433, 0.028395, -0.23563, -0.277097, 0.206638, -0.081475, -0.103052, 0.694266, -0.78424, -0.768112, 0.11561, 0.116267, 0.121128, 0.120452, 0.112109, 0.112474, 0.121227, 0.115886, 0.113502, 0.122427]"
Cc1cccc(OCCC2([NH3+])CCN(C)CC2)c1C,"[-0.360998, 0.112347, -0.213255, -0.087446, -0.262713, 0.198928, -0.246624, 0.062814, -0.259857, 0.305801, -0.509934, -0.245043, -0.020175, -0.230471, -0.23303, -0.020175, -0.245043, -0.01635, -0.347023, 0.11622, 0.11622, 0.11622, 0.106523, 0.10748, 0.125082, 0.075254, 0.075254, 0.1132, 0.1132, 0.400345, 0.400345, 0.400345, 0.109158, 0.109158, 0.069651, 0.069651, 0.098389, 0.098389, 0.098389, 0.069651, 0.069651, 0.109158, 0.109158, 0.114052, 0.114052, 0.114052]"
Nn1c(-c2ccccc2)cc(-c2ccccc2)cc1=O,"[-0.602606, 0.072827, 0.158277, 0.023626, -0.130167, -0.090901, -0.096485, -0.090901, -0.130167, -0.288978, 0.155781, 0.056443, -0.139978, -0.093524, -0.104579, -0.093524, -0.139978, -0.332126, 0.501985, -0.732548, 0.332778, 0.332778, 0.120675, 0.112641, 0.109908, 0.112641, 0.120675, 0.146718, 0.115031, 0.110021, 0.109908, 0.110021, 0.115031, 0.148696]"
Cc1nn(-c2ccccc2F)c2oc(=O)cc(C(F)(F)F)c12,"[-0.397049, 0.268105, -0.397137, 0.074369, 0.031486, -0.142424, -0.098995, -0.060348, -0.217569, 0.238062, -0.148033, 0.315394, -0.237855, 0.643823, -0.581764, -0.301574, 0.000282, 0.761675, -0.23844, -0.23844, -0.23844, -0.202496, 0.142348, 0.142348, 0.142348, 0.141107, 0.119893, 0.122517, 0.157248, 0.199559]"
CN(C(=O)C[NH+]1CCOCC1)n1cnc2ccsc2c1=O,"[-0.26649, -0.060595, 0.509695, -0.533756, -0.209344, 0.019082, -0.088703, 0.045125, -0.355778, 0.045125, -0.088703, -0.043258, 0.190001, -0.452913, 0.254952, -0.185405, -0.12719, 0.137431, -0.230208, 0.486352, -0.59714, 0.140335, 0.140335, 0.140335, 0.185847, 0.185847, 0.343553, 0.14102, 0.14102, 0.085203, 0.085203, 0.085203, 0.085203, 0.14102, 0.14102, 0.165181, 0.158627, 0.186767]"
NC(=O)c1ccc(SOc2ccc(C(F)(F)F)cn2)cc1,"[-0.683995, 0.616878, -0.729604, -0.050951, -0.092262, -0.115149, 0.038886, 0.072149, -0.266745, 0.445205, -0.23507, -0.005522, -0.217197, 0.773996, -0.257686, -0.257686, -0.257686, 0.137054, -0.455275, -0.115149, -0.092262, 0.392211, 0.392211, 0.130074, 0.134225, 0.169092, 0.146277, 0.119684, 0.134225, 0.130074]"
Cc1scc(CO)c1-c1c(CO)csc1C,"[-0.355437, 0.053269, 0.018964, -0.256737, 0.006117, 0.111591, -0.617874, -0.054344, -0.054344, 0.006117, 0.111591, -0.617874, -0.256737, 0.018964, 0.053269, -0.355437, 0.128818, 0.128818, 0.128818, 0.155446, 0.061652, 0.061652, 0.429245, 0.061652, 0.061652, 0.429245, 0.155446, 0.128818, 0.128818, 0.128818]"
O=C1OC(Cc2ccccn2)C(=O)C1C1=NCCN1,"[-0.584218, 0.645334, -0.2943, 0.089372, -0.254199, 0.277013, -0.192683, -0.02518, -0.156912, 0.106292, -0.461253, 0.475964, -0.447804, -0.357423, 0.429644, -0.58254, 0.017563, 0.009352, -0.44116, 0.133647, 0.125464, 0.125464, 0.138622, 0.121909, 0.128584, 0.091291, 0.238373, 0.077962, 0.077962, 0.071325, 0.071325, 0.345213]"
CC1=CCN(S(=O)(=O)CCc2ccccc2)C1C(=O)[O-],"[-0.365502, 0.117731, -0.221579, 3.9e-05, -0.339581, 1.173949, -0.643355, -0.643355, -0.321191, -0.142338, 0.10656, -0.156927, -0.095753, -0.110647, -0.095753, -0.156927, -0.056992, 0.695047, -0.794622, -0.827036, 0.126279, 0.126279, 0.126279, 0.146635, 0.089983, 0.089983, 0.164653, 0.164653, 0.098344, 0.098344, 0.115786, 0.105998, 0.105716, 0.105998, 0.115786, 0.097516]"
CC(C)N1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12,"[-0.389585, 0.234615, -0.389585, -0.255079, 0.519105, -0.627433, -0.190663, -0.071073, -0.15554, -0.05218, -0.217974, 0.256318, -0.422325, 0.216779, 0.496373, -0.603153, -0.396867, 0.207057, -0.199262, -0.068427, -0.134834, -0.082226, -0.113913, 0.116423, 0.116423, 0.116423, 0.054251, 0.116423, 0.116423, 0.116423, 0.10541, 0.109963, 0.110073, 0.135488, 0.353824, 0.387451, 0.137949, 0.110073, 0.110501, 0.126352]"
[NH3+]C1(c2cnc3c(Br)cccc3c2)CC1,"[-0.486594, 0.265609, -0.033795, 0.094247, -0.40804, 0.165965, 0.045556, -0.137622, -0.119624, -0.07438, -0.134967, 0.04697, -0.106282, -0.27875, -0.27875, 0.406074, 0.406074, 0.406074, 0.109428, 0.139559, 0.125817, 0.126379, 0.151643, 0.142352, 0.142352, 0.142352, 0.142352]"
O=C(Nc1nnn[n-]1)C1(Sc2ccccc2)CCCC1,"[-0.608717, 0.559404, -0.433684, 0.48972, -0.462909, -0.238925, -0.238925, -0.462909, 0.033886, -0.216944, 0.083951, -0.120663, -0.091782, -0.087809, -0.091782, -0.120663, -0.171163, -0.112257, -0.112257, -0.171163, 0.365559, 0.115807, 0.113462, 0.111304, 0.113462, 0.115807, 0.091452, 0.091452, 0.068596, 0.068596, 0.068596, 0.068596, 0.091452, 0.091452]"
Cc1c(C(=O)NCCOc2cccnc2)nc2cccc(Cl)n12,"[-0.393385, 0.165934, -0.016688, 0.551205, -0.671177, -0.382018, 0.005985, 0.032098, -0.254867, 0.222345, -0.15334, -0.121316, 0.071421, -0.399895, -0.047171, -0.539419, 0.32058, -0.205512, -0.035141, -0.229885, 0.223347, -0.067788, -0.080416, 0.133873, 0.133873, 0.133873, 0.343599, 0.087719, 0.087719, 0.082712, 0.082712, 0.143239, 0.129759, 0.087904, 0.10959, 0.153795, 0.128987, 0.165754]"
O=C(Nc1nc2ccc3ncsc3c2s1)c1ncccn1,"[-0.562226, 0.512952, -0.381539, 0.363914, -0.484869, 0.202974, -0.15416, -0.147618, 0.180956, -0.405076, 0.056124, 0.042783, -0.051533, -0.067081, 0.025685, 0.261917, -0.353241, 0.155097, -0.160876, 0.164589, -0.408184, 0.364409, 0.134911, 0.135694, 0.176123, 0.120794, 0.158588, 0.118893]"
O1[C@H]2[C@@]3(c4c(ccc(O)c4)C[C@H]2[N@@H+](C)CC3)CCC1,"[-0.323024, 0.107108, 0.053662, 0.023621, 0.017315, -0.120915, -0.264134, 0.334048, -0.574971, -0.283898, -0.219787, 0.063433, 0.00524, -0.247472, -0.036729, -0.196217, -0.167625, -0.168219, 0.07181, 0.064708, 0.114752, 0.139385, 0.462337, 0.132631, 0.111089, 0.108882, 0.109692, 0.339691, 0.143849, 0.151736, 0.147329, 0.113821, 0.100747, 0.118431, 0.093145, 0.084907, 0.093924, 0.097468, 0.080966, 0.064884, 0.05238]"
NC(=O)COc1ccc(-c2noc(-c3n[nH]cc3Cl)n2)cc1,"[-0.710328, 0.643081, -0.721915, -0.091467, -0.246854, 0.280191, -0.220768, -0.074611, -0.022749, 0.31655, -0.338091, -0.084406, 0.381327, 0.005528, -0.317737, -0.033406, -0.080397, 0.026893, -0.06649, -0.482834, -0.074611, -0.220768, 0.402388, 0.402388, 0.130235, 0.130235, 0.142572, 0.114723, 0.374298, 0.179733, 0.114723, 0.142572]"
CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,"[-0.353149, -0.015007, 0.172903, -0.139668, -0.102581, 0.250986, -0.39418, -0.345499, 0.213099, -0.009477, -0.079351, -0.225859, 0.308944, -0.166378, -0.225859, -0.079351, 0.100227, -0.253492, 0.152401, 0.152401, 0.152401, 0.166409, 0.176448, 0.115666, 0.15615, 0.15615, 0.115666]"
O=C1NC(=O)[C@](c2c(=O)[nH]c(-c3cc4c(cc3)cccc4)cc2)(C)N1,"[-0.703503, 0.726908, -0.508337, 0.552287, -0.585566, 0.206358, -0.165892, 0.534119, -0.690652, -0.342952, 0.245392, 0.018076, -0.173157, 0.067698, 0.062532, -0.13355, -0.133501, -0.146871, -0.094032, -0.096757, -0.145111, -0.250968, -0.015943, -0.393476, -0.500521, 0.426755, 0.365762, 0.124273, 0.119363, 0.124052, 0.116097, 0.109954, 0.109954, 0.117214, 0.140197, 0.126995, 0.131205, 0.131205, 0.131205, 0.393189]"
[O-]C(=O)C1=C[C@@H](NC(=O)C(C)C)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.824674, 0.718752, -0.828053, -0.052162, -0.215914, 0.14004, -0.434327, 0.567282, -0.673448, -0.008979, -0.345481, -0.346758, 0.057765, -0.440847, 0.652928, -0.677014, -0.494928, 0.151024, -0.468328, -0.202051, 0.125617, 0.06575, 0.34812, 0.084871, 0.108803, 0.114828, 0.107533, 0.111546, 0.101137, 0.106407, 0.126832, 0.353084, 0.15487, 0.155125, 0.158989, 0.083209, 0.395979, 0.405339, 0.386586, 0.119036, 0.11151]"
CCN(CC)c1cc(C)c2c(c1)C(O)C1(CC1)CN2,"[-0.358123, 0.029451, -0.226026, 0.029451, -0.358123, 0.143909, -0.260082, 0.072869, -0.357061, 0.107872, -0.070489, -0.258774, 0.199713, -0.644958, 0.055512, -0.260744, -0.260744, -0.014131, -0.434302, 0.107212, 0.107212, 0.107212, 0.061685, 0.061685, 0.061685, 0.061685, 0.107212, 0.107212, 0.107212, 0.116153, 0.11881, 0.11881, 0.11881, 0.113146, 0.063199, 0.415126, 0.117536, 0.117536, 0.117536, 0.117536, 0.072498, 0.072498, 0.295574]"
O(c1ncccc1C(=NO)N1N=CCC1)c1ccc(CC)cc1,"[-0.275779, 0.407635, -0.469153, 0.132148, -0.173735, -0.03773, -0.155956, 0.242955, -0.320071, -0.434774, -0.010074, -0.304204, 0.077657, -0.170886, -0.043303, 0.237397, -0.200054, -0.133612, 0.097773, -0.122745, -0.315431, -0.135955, -0.200069, 0.098119, 0.132112, 0.130417, 0.444439, 0.125071, 0.113858, 0.112626, 0.086454, 0.091034, 0.136671, 0.117264, 0.079612, 0.079931, 0.100294, 0.099574, 0.100556, 0.118206, 0.141728]"
Cc1ccc(S(=O)(=O)c2nnn(-c3ccccc3)c2C)cc1,"[-0.387466, 0.201049, -0.151563, -0.071918, -0.135263, 1.10295, -0.64084, -0.64084, -0.149599, -0.233549, -0.140516, 0.073177, 0.134252, -0.163352, -0.074287, -0.093085, -0.074287, -0.163352, 0.228861, -0.410862, -0.071918, -0.151563, 0.128997, 0.128997, 0.128997, 0.131512, 0.129513, 0.138423, 0.119945, 0.117012, 0.119945, 0.138423, 0.157061, 0.157061, 0.157061, 0.129513, 0.131512]"
COC(=O)c1coc(S(=O)(=O)Nc2cnoc2C)c1,"[-0.128977, -0.250761, 0.618245, -0.59442, -0.149178, 0.108115, -0.086962, -0.015982, 1.20109, -0.626197, -0.593089, -0.508087, 0.077652, -0.04719, -0.299454, -0.075227, 0.202713, -0.404216, -0.134243, 0.111513, 0.122684, 0.110626, 0.174414, 0.3636, 0.171124, 0.15193, 0.144807, 0.157622, 0.197847]"
O=c1[nH]cnc2c1[C@@H](c1ccccc1)C1=C(N2)CCCC1,"[-0.702265, 0.540314, -0.35773, 0.288456, -0.555163, 0.396208, -0.279694, -0.010655, 0.076786, -0.152986, -0.095721, -0.117991, -0.095721, -0.152986, -0.075285, 0.152712, -0.369033, -0.179827, -0.113804, -0.125587, -0.147121, 0.378224, 0.131177, 0.066965, 0.104245, 0.104179, 0.105728, 0.104179, 0.104245, 0.353834, 0.091347, 0.091347, 0.071274, 0.071274, 0.071452, 0.071452, 0.078086, 0.078086]"
Cc1oc(C)c(C(=O)Nc2cccc3c2C(=O)NC3)c1Br,"[-0.401811, 0.243078, -0.198259, 0.298518, -0.413851, -0.255884, 0.617593, -0.658612, -0.405832, 0.236877, -0.195253, -0.044952, -0.165078, 0.091549, -0.210731, 0.560554, -0.685727, -0.402855, -0.027213, -0.091002, -0.040388, 0.137659, 0.151916, 0.138669, 0.142489, 0.145395, 0.154755, 0.331226, 0.122449, 0.11716, 0.123449, 0.373983, 0.105039, 0.105089]"
Clc1ncc(I)cc1OC1CC1,"[-0.109895, 0.195571, -0.378968, 0.048812, 0.036875, -0.073205, -0.191214, 0.190398, -0.241042, 0.163131, -0.261838, -0.260955, 0.114586, 0.160526, 0.088303, 0.129729, 0.129729, 0.129729, 0.129729]"
SC[C@@H](C(=O)N1[C@H](C([O-])=O)CCC1)C(F)(F)F,"[-0.291427, -0.089955, -0.310457, 0.513717, -0.58093, -0.184373, 0.018571, 0.697343, -0.827166, -0.833358, -0.167515, -0.139868, -0.028935, 0.778345, -0.255915, -0.259401, -0.247653, 0.188442, 0.121908, 0.127033, 0.165043, 0.078587, 0.086547, 0.093826, 0.081216, 0.090541, 0.074384, 0.10145]"
CCOC(=O)c1c(C)oc2cc(C[NH+](C)C)c(O)c(Cl)c12,"[-0.364884, 0.122662, -0.284797, 0.636476, -0.622737, -0.270674, 0.350753, -0.430638, -0.194367, 0.184557, -0.218826, -0.033933, -0.071934, 0.082904, -0.252201, -0.242306, 0.205364, -0.489636, -0.02255, -0.065163, -0.038234, 0.116401, 0.120669, 0.118117, 0.069634, 0.071528, 0.155102, 0.154925, 0.156065, 0.170918, 0.139615, 0.122487, 0.326045, 0.149358, 0.148627, 0.140043, 0.146831, 0.133817, 0.140221, 0.439764]"
Cc1csc(C(C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1,"[-0.388029, 0.298531, -0.283995, 0.087564, 0.17907, -0.177635, 0.338884, -0.481818, 0.447473, -0.439906, 0.010649, -0.312711, 0.216893, -0.110266, 0.109651, -0.363893, -0.363893, -0.087489, -0.146347, 0.445134, -0.237297, -0.237297, -0.454835, 0.130738, 0.130738, 0.130738, 0.192429, 0.196155, 0.113896, 0.113896, 0.052669, 0.107912, 0.107912, 0.107912, 0.107912, 0.107912, 0.107912, 0.186693, 0.056139]"
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,"[-0.325444, -0.057759, -0.216441, 0.3414, -0.555888, 0.234868, -0.385622, -0.072136, 0.327366, -0.4085, -0.499079, 0.094647, -0.062749, -0.271436, 0.417102, -0.248455, -0.133519, -0.473931, 0.280794, -0.076231, 0.101712, 0.101712, 0.101712, 0.064383, 0.064383, 0.106003, 0.106003, 0.131589, 0.131589, 0.131589, 0.139745, 0.139745, 0.139745, 0.136149, 0.152521, 0.114145, 0.114145, 0.114145]"
O=C1c2c(cccc2)O[C@@H](c2c(OC)cccc2)[C@@H]1n1ncnc1,"[-0.520212, 0.43397, -0.18505, 0.274583, -0.209288, -0.0194, -0.129743, -0.047966, -0.279275, 0.131291, -0.093806, 0.233998, -0.214181, -0.129456, -0.239924, -0.06089, -0.132977, -0.108378, -0.103405, 0.148639, -0.391087, 0.179649, -0.501402, 0.119472, 0.147216, 0.118447, 0.120632, 0.119235, 0.087267, 0.107036, 0.107036, 0.107036, 0.13211, 0.114161, 0.110945, 0.113183, 0.158431, 0.148138, 0.153963]"
Nc1ccc(Cl)cc1C(=O)Nc1nncs1,"[-0.631715, 0.317284, -0.209292, -0.118755, 0.109527, -0.165296, -0.167536, -0.195641, 0.56006, -0.554493, -0.394658, 0.334762, -0.381464, -0.262877, -0.015346, 0.061642, 0.357573, 0.357573, 0.142832, 0.134823, 0.156126, 0.380282, 0.184589]"
C=CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1,"[-0.37051, -0.02301, -0.125179, -0.223844, 0.440827, -0.434986, -0.660363, -0.157415, -0.106437, -0.015822, -0.037233, -0.034607, -0.157013, -0.128606, -0.182344, 0.067114, -0.008827, -0.085163, -0.131474, 0.109478, -0.414895, 0.06548, 0.137471, 0.137471, 0.093919, 0.087871, 0.087871, 0.093827, 0.093827, 0.13556, 0.13556, 0.13556, 0.436796, 0.162128, 0.162128, 0.306045, 0.106755, 0.106755, 0.102041, 0.102041, 0.084214, 0.084214, 0.107221, 0.107221, 0.129478, 0.148012, 0.133434, 0.095713, 0.101695]"
Brc1c2nccnc2ccc1NC(=[NH2+])N,"[-0.087016, -0.032494, 0.133645, -0.339386, 0.083205, 0.081783, -0.360569, 0.179464, -0.14136, -0.144539, 0.20852, -0.464202, 0.698489, -0.696302, -0.68568, 0.123136, 0.120825, 0.141033, 0.15162, 0.379882, 0.404641, 0.418206, 0.413201, 0.413898]"
CN(C)C(=O)Nc1cc2sccc2nc1C(F)(F)F,"[-0.211446, -0.160375, -0.216629, 0.642833, -0.625575, -0.442159, 0.233843, -0.176886, -0.006027, 0.058192, -0.142608, -0.199598, 0.208448, -0.364616, -0.070219, 0.7432, -0.250836, -0.244924, -0.245749, 0.111754, 0.111754, 0.111754, 0.111754, 0.111754, 0.111754, 0.312662, 0.152808, 0.177694, 0.157443]"
[O-]C(=O)C1c2c(ccc(O)c2)C(CC)=C1c1ccc(O)cc1,"[-0.841967, 0.726893, -0.815597, -0.188452, 0.073335, -0.035589, -0.120786, -0.268312, 0.331361, -0.589798, -0.284381, 0.00505, -0.092456, -0.317964, -0.034847, 0.037497, -0.11382, -0.25499, 0.329667, -0.578076, -0.234582, -0.122521, 0.109719, 0.113049, 0.137693, 0.476505, 0.14008, 0.077382, 0.073751, 0.098999, 0.100073, 0.101805, 0.113414, 0.142324, 0.465342, 0.133992, 0.106207]"
O=c1n2c(c(C)c(=O)[nH]1)O[C@@H]1[C@H]2O[C@@H](CO)[C@H]1N=[N+]=[N-],"[-0.670931, 0.703587, -0.291391, 0.350396, -0.2121, -0.313632, 0.577975, -0.661281, -0.487044, -0.218146, 0.082875, 0.248744, -0.357693, 0.128226, 0.080555, -0.633294, 0.034004, -0.304621, 0.40147, -0.246529, 0.118748, 0.127308, 0.118693, 0.401397, 0.130253, 0.111267, 0.076307, 0.053507, 0.076993, 0.445096, 0.129262]"
S1(=O)(=O)n2c(ccc2)C(=O)N(C)Cc2c1cccc2,"[1.142053, -0.544856, -0.543805, -0.187873, -0.013405, -0.179774, -0.18199, -0.032749, 0.523796, -0.545156, -0.237204, -0.21777, -0.08362, 0.10687, -0.180505, -0.066612, -0.09002, -0.040085, -0.136426, 0.153136, 0.145981, 0.137091, 0.117769, 0.118201, 0.09559, 0.120574, 0.09779, 0.135994, 0.129729, 0.125496, 0.131778]"
Cc1nn(C)c(CO)c1I,"[-0.379012, 0.24027, -0.475752, 0.205535, -0.251071, 0.063606, 0.088266, -0.605989, -0.202401, -0.041837, 0.131033, 0.131033, 0.131033, 0.128004, 0.128004, 0.128004, 0.070587, 0.070587, 0.4401]"
Cc1cc(C(=O)N2CCCS2(=O)=O)sc1-c1ccc(F)cc1,"[-0.355363, 0.111002, -0.176339, -0.133331, 0.584147, -0.635297, -0.323421, -0.018023, -0.114181, -0.332058, 1.258609, -0.636038, -0.636038, 0.055059, -0.069192, 0.051288, -0.097946, -0.229799, 0.302603, -0.1703, -0.229799, -0.097946, 0.122089, 0.122089, 0.122089, 0.157887, 0.098837, 0.098837, 0.112915, 0.112915, 0.199738, 0.199738, 0.120456, 0.152155, 0.152155, 0.120456]"
C[NH+](C)C1C(OC2CC2)=CC=NC1NS(C)(=O)=O,"[-0.243185, 0.07362, -0.243185, -0.059851, 0.264547, -0.226507, 0.156833, -0.265871, -0.265871, -0.322662, 0.199882, -0.517901, 0.261245, -0.580886, 1.345588, -0.569639, -0.68359, -0.68359, 0.143817, 0.143817, 0.143817, 0.339391, 0.143817, 0.143817, 0.143817, 0.145193, 0.090875, 0.132017, 0.132017, 0.132017, 0.132017, 0.161845, 0.103473, 0.096795, 0.369968, 0.220837, 0.220837, 0.220837]"
CCC1(CCC(C)C)C(=O)N=C(Nc2ccccc2)[NH+]=C1O,"[-0.316977, -0.10833, -0.102444, -0.156389, -0.172608, 0.131134, -0.369481, -0.367501, 0.59136, -0.586871, -0.64456, 0.604888, -0.362145, 0.22291, -0.185206, -0.082267, -0.098568, -0.081265, -0.179253, -0.413227, 0.601672, -0.403975, 0.11141, 0.11141, 0.11141, 0.097832, 0.097832, 0.098794, 0.098794, 0.076712, 0.076712, 0.044593, 0.103725, 0.103725, 0.103725, 0.103725, 0.103725, 0.103725, 0.386758, 0.135934, 0.115834, 0.112239, 0.115834, 0.135934, 0.417834, 0.510893]"
OC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)c1ccccc1,"[-0.610116, 0.233824, -0.254467, 0.076624, -0.533938, 0.527351, -0.193374, -0.193374, -0.159202, 0.527351, -0.193374, -0.193374, -0.159202, 0.027232, -0.139788, -0.09547, -0.109306, -0.09547, -0.139788, 0.423187, 0.026741, 0.118693, 0.118693, 0.444546, 0.111627, 0.107648, 0.107455, 0.107648, 0.111627]"
C=C(C)CCC[S@](=O)c1nc2ccccc2s1,"[-0.450537, 0.21186, -0.382562, -0.170577, -0.097575, -0.246563, 0.608486, -0.698945, 0.057553, -0.373925, 0.185264, -0.154558, -0.094569, -0.085376, -0.127138, -0.009211, 0.057611, 0.138651, 0.138651, 0.119755, 0.119755, 0.119755, 0.09086, 0.09086, 0.082933, 0.082933, 0.137002, 0.137002, 0.138092, 0.118686, 0.119992, 0.135835]"
CCNc1nc(NCC)n2c(SCC(=O)[O-])nnc2n1,"[-0.353989, 0.092073, -0.371621, 0.58335, -0.612007, 0.551449, -0.372578, 0.090071, -0.356522, -0.205324, 0.212304, -0.037383, -0.297095, 0.742797, -0.826271, -0.822611, -0.315417, -0.455553, 0.489221, -0.636408, 0.115705, 0.115705, 0.115705, 0.060988, 0.060988, 0.352003, 0.283281, 0.070254, 0.070254, 0.12053, 0.12053, 0.12053, 0.147521, 0.147521]"
O=C1C(C(=O)C)=C2[C@@](O)([C@H](C(C)C)CC[C@@H]2C)C1,"[-0.56113, 0.523804, -0.247686, 0.589092, -0.560121, -0.492199, 0.083627, 0.297444, -0.658266, -0.104367, 0.101387, -0.364327, -0.364327, -0.153662, -0.150065, 0.045961, -0.363739, -0.382529, 0.163707, 0.163707, 0.163707, 0.450169, 0.072272, 0.048905, 0.105858, 0.105858, 0.105858, 0.105858, 0.105858, 0.105858, 0.081832, 0.081832, 0.08604, 0.08604, 0.082992, 0.114398, 0.114398, 0.114398, 0.15078, 0.15078]"
Cc1ccc(S(=O)(=O)Oc2cc(C)c3c(C)nn(C)c3n2)cc1,"[-0.387141, 0.210517, -0.149245, -0.059236, -0.148262, 1.227434, -0.572314, -0.572314, -0.411908, 0.492622, -0.366747, 0.255207, -0.379681, -0.215025, 0.254532, -0.39024, -0.460968, 0.134392, -0.238514, 0.271477, -0.5562, -0.059236, -0.149245, 0.131318, 0.131318, 0.131318, 0.134306, 0.138734, 0.145433, 0.134837, 0.134837, 0.134837, 0.134547, 0.134547, 0.134547, 0.125491, 0.125491, 0.125491, 0.138734, 0.134306]"
COc1ccc(N2CCn3c2nn(C)c(=O)c3=O)cc1,"[-0.129959, -0.246719, 0.262376, -0.214757, -0.145974, 0.132709, -0.214278, -0.030254, -0.028578, -0.140775, 0.386621, -0.443302, 0.141888, -0.245807, 0.335847, -0.627831, 0.434823, -0.573873, -0.145974, -0.214757, 0.107424, 0.107424, 0.107424, 0.134473, 0.136815, 0.099721, 0.099721, 0.118067, 0.118067, 0.13605, 0.13605, 0.13605, 0.136815, 0.134473]"
OCCOCC[NH2+]Cc1c(Cl)ccc(Cl)c1Cl,"[-0.637858, 0.101949, 0.028184, -0.322732, 0.031159, -0.042528, -0.190993, -0.060989, -0.036699, 0.115185, -0.09616, -0.139195, -0.107351, 0.085756, -0.099402, 0.054677, -0.06263, 0.442998, 0.056364, 0.056364, 0.061978, 0.061978, 0.079104, 0.079104, 0.129881, 0.129881, 0.344122, 0.344122, 0.140912, 0.140912, 0.155113, 0.15679]"
O=C1CC(c2nc(-c3ccsc3)no2)C2(CCCC2)O1,"[-0.63962, 0.684198, -0.31279, -0.142638, 0.40727, -0.507341, 0.335986, -0.001029, -0.137029, -0.190179, 0.139994, -0.203318, -0.324237, -0.085923, 0.314322, -0.22902, -0.113037, -0.112468, -0.214653, -0.336394, 0.17012, 0.17012, 0.143493, 0.135533, 0.179451, 0.171908, 0.100941, 0.100941, 0.073379, 0.073379, 0.073379, 0.073379, 0.100941, 0.100941]"
FC(F)(F)c1cncc(Cl)c1Br,"[-0.249545, 0.780978, -0.249545, -0.249545, -0.199054, 0.111718, -0.344982, 0.079004, 0.06802, -0.070208, 0.083865, -0.028124, 0.127986, 0.139432]"
Cn1cccc1C(C#N)[NH+]1CCc2ccccc2C1,"[-0.244598, 0.059088, -0.083016, -0.212364, -0.230515, 0.014133, 0.015536, 0.301422, -0.438769, -0.020605, -0.040805, -0.184295, 0.054835, -0.149845, -0.099293, -0.104926, -0.142987, 0.03118, -0.090403, 0.133366, 0.133366, 0.133366, 0.133971, 0.139606, 0.158256, 0.180114, 0.324683, 0.127963, 0.127963, 0.115876, 0.115876, 0.115504, 0.109004, 0.110613, 0.120886, 0.142908, 0.142908]"
CCC1(O)CCN(C(=O)c2cnn(C)c2-n2c(C)ccc2C)CC1,"[-0.316441, -0.174988, 0.351825, -0.664172, -0.244219, -0.023279, -0.142437, 0.534315, -0.6547, -0.210008, -0.008419, -0.390631, 0.177206, -0.255334, 0.171921, -0.139798, 0.180953, -0.389875, -0.289847, -0.289847, 0.180953, -0.389875, -0.023279, -0.244219, 0.100608, 0.100608, 0.100608, 0.084165, 0.084165, 0.431448, 0.10096, 0.10096, 0.084474, 0.084474, 0.149929, 0.137965, 0.137965, 0.137965, 0.127603, 0.127603, 0.127603, 0.14071, 0.14071, 0.127603, 0.127603, 0.127603, 0.084474, 0.084474, 0.10096, 0.10096]"
COCC(=O)N1CCN(S(C)(=O)=O)C(C(=O)OC)C1,"[-0.130518, -0.283118, -0.086306, 0.521733, -0.634295, -0.173994, -0.048568, -0.027524, -0.337171, 1.269651, -0.564397, -0.643139, -0.643268, -0.031657, 0.579222, -0.583412, -0.244064, -0.121905, -0.055986, 0.09745, 0.09745, 0.09745, 0.111639, 0.111639, 0.101245, 0.101245, 0.089233, 0.089233, 0.220881, 0.220881, 0.220881, 0.105257, 0.11444, 0.11444, 0.11444, 0.115458, 0.115458]"
CCC(C(=O)[O-])n1nnc(Br)c1CC(C)C,"[-0.327593, -0.113142, -0.020922, 0.679089, -0.78942, -0.799536, 0.114062, -0.173416, -0.343368, 0.068536, -0.042774, 0.085437, -0.217732, 0.136964, -0.364484, -0.364484, 0.105744, 0.105744, 0.105744, 0.083681, 0.083681, 0.104027, 0.104432, 0.104432, 0.041108, 0.105699, 0.105699, 0.105699, 0.105699, 0.105699, 0.105699]"
O=C(OC)[C@H]1[N@@H+](Cc2cnccc2)[C@H]2[C@](O)([C@@H](O)[C@@H](O)[C@@H](O)C2)C1,"[-0.553617, 0.585708, -0.219697, -0.134648, -0.009001, -0.045475, -0.095303, 0.030447, 0.055154, -0.417322, 0.103653, -0.132071, -0.073377, 0.044913, 0.259444, -0.608726, 0.11198, -0.586193, 0.102295, -0.620108, 0.196217, -0.593875, -0.243813, -0.270811, 0.116227, 0.114884, 0.126307, 0.169021, 0.331347, 0.126934, 0.13207, 0.122088, 0.099272, 0.132851, 0.128243, 0.10274, 0.442951, 0.078339, 0.380495, 0.080101, 0.423121, 0.061152, 0.448681, 0.118886, 0.127224, 0.123703, 0.12759]"
Cc1conc1NS(=O)(=O)c1cc(Cl)cc2c1OCC2,"[-0.340516, -0.028758, -0.012226, -0.060636, -0.405287, 0.317757, -0.526058, 1.253429, -0.625961, -0.625961, -0.230633, -0.143867, 0.13898, -0.132964, -0.153551, 0.040274, 0.234287, -0.260218, 0.076953, -0.192507, 0.129605, 0.129605, 0.129605, 0.165374, 0.38937, 0.155434, 0.162563, 0.089026, 0.089026, 0.118928, 0.118928]"
CCOC(=O)C(C)(C)n1c(O)cc(=O)c2ccc(N)cc12,"[-0.362006, 0.121617, -0.256473, 0.561868, -0.622471, 0.212392, -0.409764, -0.409764, -0.203224, 0.466199, -0.478181, -0.500931, 0.463697, -0.722039, -0.180341, -0.062006, -0.253938, 0.347758, -0.677522, -0.344328, 0.213145, 0.119019, 0.119019, 0.119019, 0.07373, 0.07373, 0.135797, 0.135797, 0.135797, 0.135797, 0.135797, 0.135797, 0.476695, 0.175479, 0.102042, 0.131642, 0.372758, 0.372758, 0.145638]"
Cc1noc(C2(C)CCCN(c3ncccn3)C2)n1,"[-0.419753, 0.440007, -0.368893, -0.084582, 0.380262, 0.087979, -0.38434, -0.160327, -0.141419, -0.012994, -0.170833, 0.478995, -0.494586, 0.17181, -0.246274, 0.17181, -0.494586, -0.072398, -0.535813, 0.155241, 0.155241, 0.155241, 0.127229, 0.127229, 0.127229, 0.086922, 0.086922, 0.089062, 0.089062, 0.067439, 0.067439, 0.098876, 0.137189, 0.098876, 0.093368, 0.093368]"
S=C(Nc1nc2c([nH]c1=O)ccc(OC)c2)N,"[-0.782189, 0.554048, -0.367265, 0.274751, -0.379018, 0.155858, 0.135559, -0.33222, 0.472592, -0.652217, -0.153867, -0.216315, 0.259625, -0.246281, -0.129732, -0.285534, -0.614605, 0.366304, 0.387367, 0.143835, 0.137609, 0.106883, 0.106883, 0.106883, 0.148543, 0.401252, 0.401252]"
C1CCN(c2nc(=[N+]3CCCCC3)ss2)CC1,"[-0.125199, -0.146157, -0.02432, -0.033266, 0.304939, -0.446158, 0.308224, -0.036086, -0.038709, -0.141549, -0.125774, -0.143955, -0.022674, 0.011383, 0.011207, -0.040154, -0.140078, 0.074865, 0.075944, 0.083936, 0.097022, 0.102914, 0.095122, 0.107538, 0.093865, 0.099449, 0.08418, 0.075122, 0.076403, 0.095896, 0.083905, 0.102751, 0.093138, 0.108217, 0.094932, 0.084323, 0.098804]"
Nc1c(F)cccc1Sc1nnc2n1CCCCC2,"[-0.650245, 0.156116, 0.181196, -0.144312, -0.208638, -0.103592, -0.138404, -0.042811, -0.062003, 0.196858, -0.367524, -0.402077, 0.311745, -0.075834, -0.021014, -0.151007, -0.132434, -0.116418, -0.204237, 0.32903, 0.32903, 0.149416, 0.118995, 0.11728, 0.09386, 0.09386, 0.094027, 0.094027, 0.076432, 0.076432, 0.082577, 0.082577, 0.118544, 0.118544]"
Cc1nn(-c2ccccc2)c(C)c1S(=O)c1ccccc1,"[-0.386649, 0.281717, -0.441522, 0.096606, 0.138478, -0.166751, -0.077537, -0.099044, -0.077537, -0.166751, 0.210859, -0.405234, -0.307328, 0.592854, -0.707917, -0.041283, -0.112263, -0.085304, -0.088221, -0.085304, -0.112263, 0.135077, 0.135077, 0.135077, 0.13295, 0.116117, 0.113699, 0.116117, 0.13295, 0.145278, 0.145278, 0.145278, 0.119504, 0.117665, 0.113154, 0.117665, 0.119504]"
N#CCC(C1CCCC1)n1cc(-c2ncnc3c2=CCN=3)cn1,"[-0.545638, 0.404989, -0.246004, 0.071929, -0.010961, -0.159392, -0.113432, -0.113432, -0.159392, 0.152461, -0.056426, -0.113332, 0.32276, -0.485275, 0.33097, -0.538744, 0.395003, -0.113098, -0.023953, -0.02106, -0.564532, -0.011145, -0.327909, 0.163765, 0.163765, 0.110935, 0.067821, 0.072043, 0.072043, 0.065033, 0.065033, 0.065033, 0.065033, 0.072043, 0.072043, 0.168049, 0.101136, 0.154829, 0.149893, 0.149893, 0.147223]"
C[NH2+]CCc1cc(N(C)C)c2c(OC)ccc(OC)c2n1,"[-0.20645, -0.153993, 0.006368, -0.235287, 0.301979, -0.28533, 0.214825, -0.184568, -0.219634, -0.219634, -0.137014, 0.212572, -0.182279, -0.137998, -0.230941, -0.2067, 0.158644, -0.241589, -0.128631, 0.126576, -0.424775, 0.133128, 0.133128, 0.133128, 0.370457, 0.370457, 0.094503, 0.094503, 0.119504, 0.119504, 0.134092, 0.094796, 0.094796, 0.094796, 0.094796, 0.094796, 0.094796, 0.10594, 0.10594, 0.10594, 0.134556, 0.135434, 0.104956, 0.104956, 0.104956]"
Cc1cccc(Cl)c1C(=O)N1CCC(OCc2cccnc2)CC1,"[-0.378143, 0.165884, -0.166188, -0.060785, -0.172294, 0.13047, -0.101358, -0.17547, 0.501411, -0.672245, -0.144311, -0.015977, -0.223166, 0.197579, -0.325109, 0.020479, 0.03172, -0.079286, -0.138691, 0.096054, -0.429728, 0.049815, -0.223166, -0.015977, 0.1283, 0.1283, 0.1283, 0.121998, 0.119468, 0.13817, 0.087915, 0.087915, 0.095843, 0.095843, 0.039976, 0.072781, 0.072781, 0.12485, 0.128636, 0.091291, 0.098599, 0.095843, 0.095843, 0.087915, 0.087915]"
Cc1ccccc1CN(C(C)C(=O)[O-])S(C)(=O)=O,"[-0.370873, 0.11073, -0.165204, -0.109742, -0.109516, -0.143137, 0.009117, -0.055365, -0.319841, 0.042918, -0.360527, 0.674486, -0.842677, -0.779282, 1.270275, -0.545938, -0.673317, -0.673317, 0.120707, 0.120707, 0.120707, 0.106688, 0.101835, 0.10294, 0.096916, 0.090692, 0.090692, 0.076069, 0.125504, 0.125504, 0.125504, 0.212248, 0.212248, 0.212248]"
N#Cc1ccc(S(=O)(=O)Nc2cccc3c2CC(O)C3)cc1,"[-0.478261, 0.314787, 0.061115, -0.089145, -0.069431, -0.102733, 1.200996, -0.621998, -0.621998, -0.545735, 0.19846, -0.212992, -0.084325, -0.181011, 0.088375, -0.039035, -0.220405, 0.290309, -0.679927, -0.247626, -0.069431, -0.089145, 0.159072, 0.151529, 0.363769, 0.103317, 0.109264, 0.113345, 0.103318, 0.103318, 0.024151, 0.449105, 0.104182, 0.104182, 0.151529, 0.159072]"
CC(C(N)=O)N1C(=O)C(C)(C)S(=O)c2ccc(N)cc21,"[-0.387414, 0.045758, 0.598275, -0.660162, -0.709359, -0.203727, 0.490976, -0.566658, 0.032236, -0.373706, -0.373706, 0.534252, -0.682141, -0.203634, -0.058986, -0.24854, 0.346896, -0.667294, -0.314281, 0.184747, 0.13433, 0.13433, 0.13433, 0.113772, 0.385896, 0.385896, 0.133231, 0.133231, 0.133231, 0.133231, 0.133231, 0.133231, 0.117486, 0.137692, 0.365671, 0.365671, 0.142008]"
CCC(C[NH2+]Cc1cc(=O)c2cc(C)ccc2[nH]1)OC,"[-0.32081, -0.162861, 0.172566, -0.082507, -0.153865, -0.106267, 0.276093, -0.411057, 0.454537, -0.696939, -0.118036, -0.15707, 0.152131, -0.373812, -0.124214, -0.19149, 0.207092, -0.312911, -0.309442, -0.131392, 0.10371, 0.10371, 0.10371, 0.090352, 0.090352, 0.053097, 0.122172, 0.122172, 0.347085, 0.347085, 0.166268, 0.166268, 0.16773, 0.110534, 0.121062, 0.121062, 0.121062, 0.119771, 0.14448, 0.381239, 0.09578, 0.09578, 0.09578]"
COC(=O)CSc1cnc(C(C)C)nc1C(=O)[O-],"[-0.122143, -0.259028, 0.66626, -0.610575, -0.316467, -0.058922, -0.060098, 0.129361, -0.430154, 0.420374, 0.030878, -0.350326, -0.350326, -0.476786, 0.151465, 0.652819, -0.740223, -0.791472, 0.111684, 0.111684, 0.111684, 0.169878, 0.169878, 0.113053, 0.068668, 0.109805, 0.109805, 0.109805, 0.109805, 0.109805, 0.109805]"
CC1CCCCC1N(C)S(=O)(=O)C1CC[NH2+]CC1,"[-0.361132, 0.033561, -0.161191, -0.118253, -0.10862, -0.18645, 0.101145, -0.31053, -0.217827, 1.157208, -0.650367, -0.650367, -0.139356, -0.172164, 0.002427, -0.194663, 0.002427, -0.172164, 0.106801, 0.106801, 0.106801, 0.057537, 0.07164, 0.07164, 0.065045, 0.065045, 0.06726, 0.06726, 0.081039, 0.081039, 0.057897, 0.117705, 0.117705, 0.117705, 0.154915, 0.108733, 0.108733, 0.112325, 0.112325, 0.374125, 0.374125, 0.112325, 0.112325, 0.108733, 0.108733]"
CSc1oc(C2CC2)nc1C(=O)NC(C)(C)C,"[-0.349579, 0.008285, 0.122689, -0.178274, 0.414617, -0.114574, -0.209869, -0.209869, -0.519677, -0.061193, 0.555746, -0.649177, -0.447635, 0.411869, -0.415167, -0.415167, -0.415167, 0.159726, 0.159726, 0.159726, 0.132005, 0.126285, 0.126285, 0.126285, 0.126285, 0.274463, 0.120151, 0.120151, 0.120151, 0.120151, 0.120151, 0.120151, 0.120151, 0.120151, 0.120151]"
COCC(NC(=O)NC1CC12CCOc1ccccc12)c1ccco1,"[-0.132231, -0.3009, 0.008122, 0.080132, -0.481976, 0.707297, -0.727433, -0.492863, 0.095092, -0.330252, 0.083512, -0.218727, 0.077982, -0.299326, 0.22105, -0.226809, -0.090817, -0.139468, -0.127529, -0.063469, 0.149801, -0.253042, -0.206781, 0.012713, -0.160797, 0.094683, 0.094683, 0.094683, 0.069448, 0.069448, 0.091013, 0.3583, 0.333847, 0.077112, 0.132745, 0.132745, 0.110357, 0.110357, 0.075559, 0.075559, 0.129578, 0.107937, 0.105772, 0.112465, 0.163959, 0.148265, 0.128203]"
O=C(N(O)C)C(Oc1ccc(OCCCC)cc1)C,"[-0.588922, 0.444371, 0.035684, -0.506331, -0.26087, 0.117026, -0.297257, 0.237327, -0.188251, -0.217262, 0.234539, -0.30313, 0.070836, -0.164695, -0.070958, -0.324841, -0.194796, -0.213795, -0.389901, 0.446425, 0.116612, 0.138316, 0.133288, 0.094456, 0.132663, 0.129457, 0.064921, 0.065235, 0.081155, 0.081837, 0.066372, 0.06526, 0.098178, 0.095463, 0.09858, 0.133162, 0.142055, 0.13318, 0.132492, 0.132119]"
S(=O)(=O)(c1ccccc1)C1=NON([O])[C]1C(=O)N,"[1.08024, -0.592431, -0.592431, -0.12434, -0.068623, -0.085713, -0.044204, -0.085713, -0.068623, -0.000665, -0.152381, -0.000297, 0.420323, -0.335015, -0.085278, 0.619182, -0.649254, -0.667094, 0.132672, 0.130109, 0.121704, 0.130109, 0.132672, 0.392524, 0.392524]"
CC(C(=O)N1CCC(c2cc(N)on2)CC1)c1ccccc1,"[-0.334117, -0.093775, 0.501924, -0.649033, -0.165532, -0.028407, -0.176183, -0.013311, 0.238081, -0.478358, 0.482577, -0.705377, -0.151684, -0.442183, -0.176183, -0.028407, 0.089959, -0.15398, -0.095585, -0.112364, -0.095585, -0.15398, 0.112258, 0.112258, 0.112258, 0.092576, 0.08511, 0.08511, 0.091514, 0.091514, 0.083118, 0.183068, 0.400369, 0.400369, 0.091514, 0.091514, 0.08511, 0.08511, 0.110495, 0.1059, 0.105945, 0.1059, 0.110495]"
NC(=O)c1cc(-c2ccc(Br)cc2)no1,"[-0.666407, 0.588299, -0.694757, 0.09034, -0.252662, 0.184266, 0.032647, -0.097226, -0.141252, 0.120296, -0.13717, -0.141252, -0.097226, -0.285399, -0.041874, 0.399429, 0.399429, 0.195834, 0.131348, 0.140996, 0.140996, 0.131348]"
CCC1CCCCC1NC(=O)CCn1nc(-c2cccs2)oc1=O,"[-0.322649, -0.108529, -0.022938, -0.152167, -0.123692, -0.114019, -0.178838, 0.1408, -0.442904, 0.609644, -0.682618, -0.289309, -0.006522, -0.026941, -0.379389, 0.367153, -0.107062, -0.105452, -0.106324, -0.165425, 0.11942, -0.284212, 0.650303, -0.619108, 0.098147, 0.098147, 0.098147, 0.067647, 0.067647, 0.050928, 0.06883, 0.06883, 0.067792, 0.067792, 0.065573, 0.065573, 0.079286, 0.079286, 0.049502, 0.335903, 0.132754, 0.132754, 0.098363, 0.098363, 0.143396, 0.137715, 0.178406]"
O(c1cc2c(cc1)C[C@H]1[N@@H+](C)CC[C@]23[C@H]1[C@@H](CCC)CCC3)C,"[-0.258752, 0.261778, -0.268969, 0.037029, 0.02856, -0.113268, -0.247932, -0.225229, 0.089529, 0.004097, -0.244483, -0.026823, -0.212007, 0.081573, -0.108202, 0.016892, -0.164574, -0.070084, -0.329479, -0.161176, -0.11202, -0.168867, -0.125327, 0.129781, 0.112201, 0.127802, 0.109543, 0.112881, 0.092356, 0.33857, 0.140851, 0.147808, 0.142147, 0.098614, 0.117597, 0.108437, 0.098551, 0.078637, 0.048461, 0.073135, 0.076235, 0.06258, 0.063335, 0.099561, 0.095599, 0.097431, 0.065163, 0.074875, 0.067496, 0.06874, 0.076643, 0.079133, 0.100985, 0.100776, 0.111809]"
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]"
COC(=O)C1=C(CC(=O)N2CCCC(C)C2)N=C(C(C)=O)C1C,"[-0.13374, -0.235848, 0.609031, -0.603803, -0.216075, 0.289708, -0.332543, 0.543555, -0.675736, -0.153629, -0.02071, -0.143866, -0.156582, 0.062816, -0.363291, -0.059246, -0.437858, 0.178113, 0.533606, -0.483689, -0.511687, -0.004612, -0.350498, 0.113959, 0.113959, 0.113959, 0.146055, 0.146055, 0.078057, 0.078057, 0.082327, 0.082327, 0.074747, 0.074747, 0.0569, 0.107447, 0.107447, 0.107447, 0.079803, 0.079803, 0.169116, 0.169116, 0.169116, 0.140744, 0.125132, 0.125132, 0.125132]"
C[NH+]1CCc2c([nH]c3ccccc23)C1C1=c2ccccc2=NC1O,"[-0.260108, 0.054307, -0.048289, -0.154825, -0.092645, 0.080038, -0.319809, 0.174362, -0.201183, -0.112507, -0.142015, -0.137707, -0.039654, 0.033775, -0.05754, 0.001704, -0.114591, -0.076694, -0.032175, -0.179233, 0.287162, -0.587202, 0.332497, -0.602661, 0.145423, 0.145423, 0.145423, 0.337835, 0.121604, 0.121604, 0.103286, 0.103286, 0.351974, 0.129986, 0.104163, 0.104009, 0.110029, 0.131801, 0.110898, 0.120549, 0.121284, 0.132131, 0.103227, 0.451057]"
C#CCN(CC(C)C(=O)[O-])c1nnc(COC)s1,"[-0.368378, -0.014245, -0.018969, -0.120456, -0.02878, -0.091586, -0.344316, 0.718244, -0.850957, -0.816886, 0.265052, -0.384204, -0.305353, 0.153153, 0.015869, -0.281646, -0.132899, -0.008701, 0.278274, 0.13552, 0.13552, 0.081857, 0.081857, 0.085503, 0.110954, 0.110954, 0.110954, 0.093451, 0.093451, 0.098921, 0.098921, 0.098921]"
CN(C(=O)OC(C)(C)C)C1CCCN(c2ncccc2O)C1,"[-0.215526, -0.226528, 0.688613, -0.670316, -0.347151, 0.454761, -0.431703, -0.431703, -0.431703, 0.100583, -0.181512, -0.137788, -0.036513, -0.213627, 0.220564, -0.447813, 0.05379, -0.14589, -0.192503, 0.211379, -0.510379, -0.081794, 0.110188, 0.110188, 0.110188, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.059584, 0.087601, 0.087601, 0.082505, 0.082505, 0.073108, 0.073108, 0.084372, 0.122121, 0.15129, 0.460856, 0.07458, 0.07458]"
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]"
[NH3+]Cc1cnn(Cc2ccc(F)cc2)c1C(F)(F)F,"[-0.444043, 0.015871, -0.029019, -0.051069, -0.342062, 0.196067, -0.107093, 0.042143, -0.101579, -0.230057, 0.300845, -0.172132, -0.230057, -0.101579, -0.166843, 0.760059, -0.241166, -0.241166, -0.241166, 0.398231, 0.398231, 0.398231, 0.123583, 0.123583, 0.164251, 0.122646, 0.122646, 0.115704, 0.150619, 0.150619, 0.115704]"
CCC(C)N(CC)c1cnc(C(C)C)nc1C(=O)[O-],"[-0.319497, -0.128605, 0.157481, -0.385666, -0.250765, 0.015952, -0.358016, 0.079618, 0.076995, -0.44283, 0.403211, 0.03621, -0.349944, -0.349944, -0.49682, 0.104931, 0.667265, -0.789383, -0.771826, 0.100088, 0.100088, 0.100088, 0.076737, 0.076737, 0.029295, 0.113534, 0.113534, 0.113534, 0.065124, 0.065124, 0.109487, 0.109487, 0.109487, 0.110248, 0.06365, 0.107565, 0.107565, 0.107565, 0.107565, 0.107565, 0.107565]"
CC1CCC(C)N(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)C1,"[-0.363348, 0.063357, -0.154872, -0.185928, 0.173698, -0.388335, -0.254975, 0.653319, -0.716947, -0.45707, 0.16409, -0.164601, -0.073662, -0.097725, -0.155124, 0.090235, -0.311002, -0.202032, 1.27687, -0.563056, -0.667092, -0.667092, -0.047713, 0.105351, 0.105351, 0.105351, 0.046354, 0.076425, 0.076425, 0.080737, 0.080737, 0.037614, 0.115029, 0.115029, 0.115029, 0.345614, 0.12507, 0.115106, 0.113459, 0.125653, 0.116103, 0.116103, 0.116103, 0.221214, 0.221214, 0.221214, 0.076362, 0.076362]"
OCc1ccccc1N=c1ssnc1Cl,"[-0.615403, 0.111575, -0.018948, -0.131193, -0.112315, -0.088628, -0.186008, 0.173371, -0.34614, 0.150765, -0.014664, 0.191444, -0.33512, 0.254106, -0.046046, 0.437988, 0.059811, 0.059811, 0.10648, 0.108674, 0.111614, 0.128822]"
S1(=O)(=O)N(C)c2c(cc(C)c(C)c2)N=C2N(CC)C=CC=C12,"[1.182705, -0.62733, -0.660401, -0.272843, -0.201777, 0.080921, 0.151206, -0.243766, 0.098053, -0.36166, 0.095271, -0.359301, -0.242114, -0.488042, 0.324725, 0.000194, 0.012228, -0.352225, 0.065153, -0.214636, 0.011126, -0.276562, 0.118212, 0.105984, 0.136335, 0.121409, 0.114761, 0.119759, 0.115556, 0.113653, 0.113435, 0.119284, 0.121886, 0.093584, 0.085127, 0.112833, 0.114553, 0.123267, 0.155797, 0.145264, 0.148378]"
CCC(C)n1c(=O)n(C)c(=O)c2c1nc(C)n2CC(C)(C)[NH3+],"[-0.32494, -0.128453, 0.188755, -0.3886, -0.201244, 0.595976, -0.646927, -0.164894, -0.204081, 0.477974, -0.580944, -0.187476, 0.294434, -0.52874, 0.389025, -0.441407, -0.016685, -0.145122, 0.371331, -0.436843, -0.436843, -0.516141, 0.105228, 0.105228, 0.105228, 0.076855, 0.076855, 0.066513, 0.120516, 0.120516, 0.120516, 0.125386, 0.125386, 0.125386, 0.16117, 0.16117, 0.16117, 0.141288, 0.141288, 0.138349, 0.138349, 0.138349, 0.138349, 0.138349, 0.138349, 0.387351, 0.387351, 0.387351]"
C=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC,"[-0.315188, -0.059253, 0.020644, -0.289722, 0.229868, 0.003592, -0.358822, 0.588355, -0.652761, -0.278045, -0.120873, 0.346598, -0.581813, -0.356971, 0.614839, -0.616764, -0.241981, -0.127491, 0.143175, 0.143175, 0.108537, 0.085573, 0.085573, 0.294336, 0.105485, 0.105485, 0.105485, 0.34339, 0.34339, 0.110729, 0.110729, 0.110729]"
[O-][N+](=O)c1c(N2CCCC2)nc2n(CC)cc(C([O-])=O)c(=O)c2c1,"[-0.439754, 0.598702, -0.471161, -0.085151, 0.304231, -0.059207, -0.036644, -0.136957, -0.138583, -0.014184, -0.458305, 0.334674, -0.05326, 0.023805, -0.349772, 0.051396, -0.269078, 0.737037, -0.819853, -0.819313, 0.433306, -0.644921, -0.166875, -0.029575, 0.092321, 0.088572, 0.090756, 0.080845, 0.089507, 0.080158, 0.081512, 0.077866, 0.087254, 0.0947, 0.113459, 0.121032, 0.112412, 0.158047, 0.141]"
CCN(CC)C(=O)C1(C#N)C(c2ccccc2)C1(C)C,"[-0.358036, 0.024558, -0.143876, 0.024558, -0.358036, 0.481709, -0.637897, -0.130033, 0.333536, -0.514984, -0.120079, 0.087118, -0.140908, -0.094022, -0.108441, -0.094022, -0.140908, 0.21481, -0.391551, -0.391551, 0.115423, 0.115423, 0.115423, 0.080825, 0.080825, 0.080825, 0.080825, 0.115423, 0.115423, 0.115423, 0.126784, 0.112786, 0.108375, 0.107178, 0.108375, 0.112786, 0.127655, 0.127655, 0.127655, 0.127655, 0.127655, 0.127655]"
CCC1(CNC(=O)C(O)C(O)c2nc3ccccc3s2)CCCC1,"[-0.322216, -0.130805, 0.121166, -0.039648, -0.376252, 0.507002, -0.678889, 0.087167, -0.580285, 0.160644, -0.609581, 0.16563, -0.43961, 0.183741, -0.161315, -0.096553, -0.09679, -0.126733, -0.014967, -0.000858, -0.177963, -0.118481, -0.118481, -0.177963, 0.100184, 0.100184, 0.100184, 0.06721, 0.06721, 0.077737, 0.077737, 0.328668, 0.106543, 0.42462, 0.086594, 0.453216, 0.1299, 0.112549, 0.115612, 0.127708, 0.076613, 0.076613, 0.064932, 0.064932, 0.064932, 0.064932, 0.076613, 0.076613]"
COC(=O)C(NC(=O)Nc1ccc(C)c(C)c1)C(C)C,"[-0.128362, -0.24679, 0.597543, -0.57944, -0.002327, -0.493504, 0.704585, -0.688105, -0.463577, 0.247763, -0.230709, -0.155143, 0.069204, -0.361854, 0.113156, -0.364531, -0.278349, 0.086175, -0.366104, -0.371106, 0.111457, 0.110085, 0.122844, 0.091744, 0.335, 0.364216, 0.119309, 0.110637, 0.112243, 0.112082, 0.116858, 0.118893, 0.116065, 0.116151, 0.128989, 0.064163, 0.116138, 0.110465, 0.105248, 0.110247, 0.104799, 0.113842]"
Clc1ccc(C(=O)CC(c2ccccc2)C(C([O-])=O)C([O-])=O)cc1,"[-0.145267, 0.171533, -0.159971, -0.077851, -0.056734, 0.513608, -0.57203, -0.29638, 0.026177, 0.059624, -0.144208, -0.086014, -0.112719, -0.092277, -0.153176, -0.286315, 0.720597, -0.805664, -0.84014, 0.729021, -0.797275, -0.846715, -0.068772, -0.154507, 0.138528, 0.130837, 0.121632, 0.116145, 0.065181, 0.113467, 0.106406, 0.106828, 0.104175, 0.109872, 0.105605, 0.118819, 0.13796]"
CC(C)Cc1cnc2c(c1SCC(N)=O)c(=O)n(C)c(=O)n2C,"[-0.363571, 0.134012, -0.363571, -0.211362, 0.029847, 0.104102, -0.400211, 0.33375, -0.214362, 0.064409, -0.057799, -0.291898, 0.685269, -0.686178, -0.729817, 0.508666, -0.529729, -0.176129, -0.203022, 0.604746, -0.642086, -0.15103, -0.205381, 0.104266, 0.104266, 0.104266, 0.04135, 0.104266, 0.104266, 0.104266, 0.087809, 0.087809, 0.114073, 0.14861, 0.14861, 0.377727, 0.377727, 0.126267, 0.126267, 0.126267, 0.12441, 0.12441, 0.12441]"
COCCn1c(S(=O)Cc2nc(C)cs2)nc(C)c1C,"[-0.138373, -0.294289, 0.03679, -0.081461, -0.016759, 0.098327, 0.578367, -0.68849, -0.310427, 0.218978, -0.467487, 0.293693, -0.392672, -0.283407, 0.073681, -0.515054, 0.170877, -0.372991, 0.101536, -0.382645, 0.098029, 0.098029, 0.098029, 0.072228, 0.072228, 0.106022, 0.106022, 0.170581, 0.170581, 0.132477, 0.132477, 0.132477, 0.189539, 0.126774, 0.126774, 0.126774, 0.137589, 0.137589, 0.137589]"
O=C1N(C)N=Nc2c(ccc(C(=O)NCC[NH+]3CCOCC3)c2)N1C,"[-0.574473, 0.576786, -0.028146, -0.243175, -0.055695, -0.242162, 0.093481, 0.138342, -0.167348, -0.076375, -0.05934, 0.555011, -0.668852, -0.387242, 0.000387, -0.07384, -0.003172, -0.097903, 0.036484, -0.33676, 0.033468, -0.086518, -0.138211, -0.176795, -0.220537, 0.126843, 0.129456, 0.134421, 0.138866, 0.135529, 0.356141, 0.108733, 0.092048, 0.110564, 0.128091, 0.334097, 0.140195, 0.134539, 0.099909, 0.079468, 0.103065, 0.07868, 0.12912, 0.136779, 0.135389, 0.132042, 0.126751, 0.111858]"
C[NH2+]Cc1nc2cccnc2n1-c1ncccc1C[NH3+],"[-0.201123, -0.110865, -0.117822, 0.31426, -0.480416, 0.121468, -0.088064, -0.155939, 0.113, -0.407318, 0.242679, -0.20577, 0.276238, -0.39887, 0.118504, -0.128781, -0.063105, -0.044613, 0.01504, -0.42299, 0.140419, 0.140419, 0.140419, 0.352552, 0.352552, 0.156591, 0.156591, 0.144341, 0.135441, 0.099415, 0.112616, 0.140719, 0.148641, 0.119761, 0.119761, 0.388081, 0.388081, 0.388081]"
O=C(CCn1cnnn1)Nn1nnc2ccccc12,"[-0.594114, 0.619244, -0.300636, -0.047398, 0.151801, 0.08405, -0.346642, -0.129947, -0.172881, -0.369641, 0.200352, -0.160106, -0.305158, 0.11997, -0.134777, -0.101285, -0.072099, -0.159468, 0.054025, 0.155255, 0.155255, 0.124089, 0.124089, 0.211192, 0.376347, 0.137136, 0.118209, 0.121307, 0.141832]"
N1=C(CC2[NH+](C(C)C)CC[NH+](C(C)C)C2)NCC1,"[-0.578721, 0.434202, -0.298633, 0.104787, -0.085988, 0.21168, -0.403782, -0.401237, -0.074629, -0.077019, -0.04603, 0.214208, -0.400991, -0.404566, -0.103084, -0.475453, 0.006118, 0.011539, 0.159414, 0.154124, 0.101943, 0.333598, 0.09023, 0.128293, 0.135569, 0.13389, 0.129904, 0.134144, 0.139698, 0.145115, 0.153402, 0.150663, 0.15713, 0.330508, 0.101757, 0.134438, 0.131175, 0.12494, 0.137627, 0.128754, 0.133202, 0.108183, 0.161206, 0.347909, 0.073511, 0.061473, 0.074684, 0.071117]"
O=C([O-])c1cc(F)cc(C(O)(C(=O)[O-])C(F)(F)F)c1,"[-0.817732, 0.694631, -0.816856, -0.02601, -0.229209, 0.304557, -0.165448, -0.247408, 0.07267, 0.00774, -0.5726, 0.64404, -0.747249, -0.742011, 0.703879, -0.235711, -0.243879, -0.242009, -0.149436, 0.141107, 0.143868, 0.41586, 0.107207]"
C=CC[C@](O)(c1ccc(Cl)cc1)c1nccn1COC,"[-0.350976, -0.003288, -0.228703, 0.25942, -0.590843, 0.000799, -0.104746, -0.156497, 0.153244, -0.157257, -0.156497, -0.104746, 0.191979, -0.513726, -0.034622, -0.115016, -0.059564, 0.125527, -0.294425, -0.133632, 0.13648, 0.13648, 0.090411, 0.106658, 0.106658, 0.408697, 0.11875, 0.135093, 0.135093, 0.11875, 0.129122, 0.147518, 0.098717, 0.098717, 0.102142, 0.102142, 0.102142]"
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1F,"[-0.365271, 0.12899, -0.293702, 0.575965, -0.609964, -0.023316, -0.150758, -0.175108, -0.014468, -0.190667, 1.176162, -0.561693, -0.561693, -0.256108, -0.040701, -0.111336, -0.00769, -0.218334, 0.319195, -0.142389, 0.119115, 0.119115, 0.119115, 0.070837, 0.070837, 0.152262, 0.147484, 0.140154, 0.146243, 0.134111, 0.132206, 0.171409]"
C[NH+](Cc1cccs1)C(CC#N)c1ccccc1,"[-0.240203, 0.004259, -0.087848, -0.016856, -0.161424, -0.115415, -0.181693, 0.061206, 0.071189, -0.257404, 0.406304, -0.547011, 0.022197, -0.142588, -0.084198, -0.098456, -0.084198, -0.142588, 0.147357, 0.147357, 0.147357, 0.306889, 0.151356, 0.151356, 0.147448, 0.131543, 0.167347, 0.138006, 0.182961, 0.182961, 0.129811, 0.110969, 0.111229, 0.110969, 0.129811]"
CO[C@H]1[C@@H]2CC[C@H]1N(C(=O)c1csc3ccccc13)CCO2,"[-0.13463, -0.258348, 0.090373, 0.139231, -0.198688, -0.176452, 0.066687, -0.176524, 0.529358, -0.675153, -0.100412, -0.180043, 0.038528, 0.012779, -0.135779, -0.094229, -0.101329, -0.130299, 0.030748, -0.063024, 0.040236, -0.358706, 0.097893, 0.097893, 0.097893, 0.071959, 0.048371, 0.091425, 0.091425, 0.094087, 0.094087, 0.076353, 0.18749, 0.126902, 0.113344, 0.111711, 0.10161, 0.101736, 0.101736, 0.064882, 0.064882]"
CCC(=O)C1CCCCN1S(=O)(=O)c1cn(C(C)C)cn1,"[-0.307283, -0.216855, 0.482658, -0.512593, 0.007974, -0.174646, -0.116925, -0.150199, -0.013117, -0.33346, 1.138657, -0.628724, -0.628724, -0.073905, -0.072855, 0.015501, 0.20873, -0.397593, -0.397593, 0.118989, -0.448519, 0.10518, 0.10518, 0.10518, 0.121402, 0.121402, 0.10811, 0.093837, 0.093837, 0.077602, 0.077602, 0.08251, 0.08251, 0.076631, 0.076631, 0.184248, 0.080078, 0.124331, 0.124331, 0.124331, 0.124331, 0.124331, 0.124331, 0.16256]"
CC(O)(c1ccncc1)c1cc(Cl)ccc1Cl,"[-0.437105, 0.335587, -0.629026, 0.061521, -0.178211, 0.110256, -0.44698, 0.110256, -0.178211, -0.019754, -0.182629, 0.155392, -0.143704, -0.141772, -0.133539, 0.110956, -0.115427, 0.137963, 0.137963, 0.137963, 0.437782, 0.131136, 0.091532, 0.091532, 0.131136, 0.14265, 0.142664, 0.140071]"
O=C([O-])c1ccccc1Nc1ccc2ccccc2c1S(=O)(=O)[O-],"[-0.833189, 0.717491, -0.797419, -0.124913, -0.116706, -0.098792, -0.093294, -0.171241, 0.197008, -0.424749, 0.275516, -0.187986, -0.090463, 0.040346, -0.13867, -0.120689, -0.083988, -0.164593, 0.086393, -0.320282, 1.311348, -0.782184, -0.73522, -0.789946, 0.117465, 0.109816, 0.110027, 0.127446, 0.310192, 0.117669, 0.120416, 0.113496, 0.108466, 0.110852, 0.100378]"
C=CC[NH2+][C@H](c1c(C)nn(-c2ccccc2)c1C)C(F)(F)F,"[-0.297243, -0.074366, -0.010919, -0.202735, -0.055222, -0.234787, 0.233972, -0.397411, -0.441118, 0.09603, 0.139019, -0.165255, -0.078887, -0.099468, -0.078887, -0.165255, 0.190868, -0.401706, 0.736145, -0.236314, -0.236314, -0.236314, 0.143903, 0.143903, 0.122117, 0.131748, 0.131748, 0.345811, 0.345811, 0.172859, 0.142362, 0.142362, 0.142362, 0.130278, 0.116576, 0.113289, 0.116576, 0.130278, 0.148062, 0.148062, 0.148062]"
CC(C(=O)N1CCCCC1)(C(F)(F)F)C(F)(F)F,"[-0.375565, -0.261398, 0.484078, -0.641971, -0.135054, -0.020533, -0.144782, -0.124991, -0.144782, -0.020533, 0.760326, -0.236586, -0.236586, -0.236586, 0.760326, -0.236586, -0.236586, -0.236586, 0.152741, 0.152741, 0.152741, 0.084234, 0.084234, 0.086375, 0.086375, 0.071866, 0.071866, 0.086375, 0.086375, 0.084234, 0.084234]"
C[NH2+]C(C)(C)C[NH+]1CCN(S(C)(=O)=O)CC1,"[-0.208377, -0.214869, 0.334135, -0.451138, -0.451138, -0.163959, 0.006109, -0.076561, -0.040659, -0.332172, 1.278889, -0.569963, -0.662848, -0.662848, -0.040659, -0.076561, 0.140238, 0.140238, 0.140238, 0.371667, 0.371667, 0.148455, 0.148455, 0.148455, 0.148455, 0.148455, 0.148455, 0.156772, 0.156772, 0.311121, 0.141975, 0.141975, 0.106834, 0.106834, 0.219312, 0.219312, 0.219312, 0.106834, 0.106834, 0.141975, 0.141975]"
[O-]C(=O)[C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H](c4c(cc(OC)cc4)CC3)CC2)C1,"[-0.859894, 0.717968, -0.834735, -0.176721, 0.150813, -0.380952, -0.052597, -0.024808, -0.026699, -0.012555, 0.087085, -0.29445, 0.259158, -0.261944, -0.125316, -0.259902, -0.123403, -0.161256, -0.149181, -0.151077, -0.180055, -0.192575, 0.097201, 0.110939, 0.11234, 0.112279, 0.059466, 0.065893, 0.056972, 0.126613, 0.111386, 0.09929, 0.09963, 0.12535, 0.106656, 0.082125, 0.083524, 0.074129, 0.076617, 0.069982, 0.075912, 0.068921, 0.074025, 0.085022, 0.078824]"
C[NH+]1CCN(C(=O)c2c(N)oc3cccnc23)CC1,"[-0.251154, 0.040116, -0.066715, -0.049223, -0.153063, 0.535546, -0.697184, -0.395133, 0.487286, -0.636026, -0.226407, 0.15166, -0.144964, -0.162157, 0.062891, -0.405364, 0.163512, -0.047234, -0.066489, 0.141746, 0.142554, 0.146752, 0.346201, 0.129387, 0.138941, 0.087793, 0.110996, 0.411033, 0.388844, 0.150934, 0.124316, 0.089879, 0.111397, 0.069483, 0.142617, 0.127228]"
COc1ccc([S@@](O)=NC2CC2)c(OC)c1C,"[-0.136889, -0.205928, 0.234222, -0.239088, -0.064583, -0.189111, 0.672214, -0.672385, -0.706757, 0.160261, -0.254982, -0.26632, 0.190352, -0.280794, -0.118863, -0.046263, -0.347132, 0.109806, 0.109806, 0.109806, 0.140904, 0.128226, 0.480605, 0.056101, 0.114276, 0.114276, 0.114276, 0.114276, 0.103556, 0.103556, 0.103556, 0.123007, 0.123007, 0.123007]"
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]"
COc1ccc(C2Nc3ccc(OC)cc3SC(=O)C2O)cc1,"[-0.127298, -0.252773, 0.262484, -0.229543, -0.11451, 0.016338, 0.072081, -0.47575, 0.158662, -0.14838, -0.226667, 0.254153, -0.24763, -0.126512, -0.253267, 0.00651, -0.094641, 0.369814, -0.482223, 0.107441, -0.586033, -0.11451, -0.229543, 0.105196, 0.105196, 0.105196, 0.131913, 0.119515, 0.073405, 0.303481, 0.13677, 0.131738, 0.105196, 0.105196, 0.105196, 0.145454, 0.094227, 0.442684, 0.119515, 0.131913]"
O=C1NC(c2cnn(-c3ccccc3)n2)Nc2ccccc21,"[-0.713719, 0.57515, -0.461768, 0.260718, 0.082514, -0.056396, -0.313542, 0.268198, 0.124657, -0.163851, -0.076531, -0.104001, -0.076531, -0.163851, -0.346877, -0.467751, 0.241395, -0.218089, -0.047558, -0.147253, -0.065453, -0.184374, 0.388201, 0.096952, 0.143701, 0.119567, 0.118846, 0.111855, 0.118846, 0.119567, 0.366455, 0.138032, 0.113194, 0.110967, 0.108731]"
O=C(Oc1cc(CC[NH2+]C(C#C)C)ccc1)N(C)C,"[-0.690199, 0.690696, -0.31665, 0.267936, -0.266984, 0.132553, -0.203621, 0.006145, -0.221744, 0.210753, -0.050562, -0.334654, -0.390993, -0.171844, -0.062909, -0.213351, -0.139144, -0.219367, -0.21312, 0.15222, 0.107418, 0.112129, 0.112551, 0.091735, 0.361689, 0.366256, 0.130458, 0.280925, 0.137214, 0.134535, 0.136814, 0.118986, 0.114261, 0.142852, 0.105983, 0.117086, 0.121094, 0.117194, 0.115992, 0.109666]"
O=C1O/C(=C/C2=C(C#N)C(=O)OC(C)(C)C2)c2c1cccc2,"[-0.554354, 0.602305, -0.293021, 0.226621, -0.265354, 0.265826, -0.216078, 0.336391, -0.474938, 0.633655, -0.618937, -0.331371, 0.410079, -0.433624, -0.433624, -0.316932, -0.00014, -0.11183, -0.054156, -0.08032, -0.050549, -0.098101, 0.206776, 0.135272, 0.135272, 0.135272, 0.135272, 0.135272, 0.135272, 0.165441, 0.165441, 0.133582, 0.123164, 0.127113, 0.125301]"
Clc1c(C#N)ccc([NH+]=C2N(C(=O)N)C[C@@H]3N2CC[C@H]3O)c1C,"[-0.066256, 0.077321, -0.016305, 0.316358, -0.484508, -0.077071, -0.166741, 0.18753, -0.374252, 0.482561, -0.228755, 0.727854, -0.668046, -0.71358, -0.067405, 0.060136, -0.203836, -0.010334, -0.225747, 0.239142, -0.653415, 0.046096, -0.369855, 0.160781, 0.158032, 0.369484, 0.401922, 0.43023, 0.124997, 0.126132, 0.09654, 0.08896, 0.093955, 0.106697, 0.116214, 0.063908, 0.438629, 0.137556, 0.140073, 0.135001]"
CC(C)n1c(=O)[nH]c2c(-c3ccccn3)nsc2c1=O,"[-0.394805, 0.245023, -0.394805, -0.270614, 0.670543, -0.662513, -0.380834, 0.192646, 0.130768, 0.190308, -0.154351, -0.031813, -0.132672, 0.092569, -0.336136, -0.375702, 0.2566, -0.25225, 0.55439, -0.574887, 0.121246, 0.121246, 0.121246, 0.065818, 0.121246, 0.121246, 0.121246, 0.34265, 0.130989, 0.129845, 0.128761, 0.102999]"
Cc1cc(N2CCC([NH+]3CCCC3)C2)ccc1CO,"[-0.370865, 0.132047, -0.281743, 0.179936, -0.183322, -0.012806, -0.206526, 0.108077, -0.007494, -0.04322, -0.144138, -0.144138, -0.04322, -0.08986, -0.226746, -0.136034, -0.045915, 0.113616, -0.629356, 0.119262, 0.119262, 0.119262, 0.114424, 0.069294, 0.069294, 0.110171, 0.110171, 0.098163, 0.336535, 0.110057, 0.110057, 0.093392, 0.093392, 0.093392, 0.093392, 0.110057, 0.110057, 0.091674, 0.091674, 0.116963, 0.103299, 0.058348, 0.058348, 0.431762]"
BrC1=C[C@@H]2[C@H](C1=O)[C@]1(Br)C(=O)[C@H]2C=C1,"[-0.075127, -0.04683, -0.054583, -0.008358, -0.183836, 0.456301, -0.525716, 0.062977, -0.128009, 0.44072, -0.450656, -0.115022, -0.096053, -0.166587, 0.174056, 0.118667, 0.153665, 0.135435, 0.152308, 0.156646]"
Cc1ccc(-c2n[nH]c(=O)c(Cc3ccco3)n2)cc1,"[-0.377012, 0.172682, -0.162737, -0.109368, -0.015089, 0.289033, -0.25845, -0.149668, 0.452365, -0.646873, 0.207589, -0.263319, 0.228915, -0.25985, -0.202953, 0.010803, -0.18869, -0.346253, -0.108436, -0.159213, 0.121284, 0.121219, 0.119063, 0.116359, 0.096827, 0.375344, 0.129347, 0.147659, 0.163497, 0.147858, 0.129187, 0.102753, 0.116128]"
CSc1ccc(OC2CC2)c(I)n1,"[-0.339454, -0.087907, 0.201261, -0.160291, -0.137546, 0.181738, -0.27264, 0.166498, -0.267103, -0.267103, 0.102809, -0.095491, -0.348117, 0.143993, 0.143993, 0.143993, 0.146877, 0.155087, 0.081802, 0.1269, 0.1269, 0.1269, 0.1269]"
Clc1sc(CN2C(=[NH+]C#N)C(=O)N(C)CC2)cn1,"[-0.024867, 0.21463, 0.061594, -0.032946, -0.092807, 0.009832, 0.280365, -0.30979, 0.4562, -0.462959, 0.402302, -0.553582, -0.033398, -0.229383, -0.067279, -0.08635, 0.019661, -0.402718, 0.141519, 0.183494, 0.422574, 0.129551, 0.134899, 0.130478, 0.145249, 0.111048, 0.129451, 0.165145, 0.158086]"
CC(=O)NC([NH2+]Cc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F,"[-0.492667, 0.676628, -0.609713, -0.485745, 0.045763, -0.245544, -0.072995, 0.036583, -0.101713, -0.228323, 0.307859, -0.166194, -0.228323, -0.101713, 0.69365, -0.208279, -0.208279, -0.208279, 0.69365, -0.208279, -0.208279, -0.208279, 0.170985, 0.170985, 0.170985, 0.384678, 0.37897, 0.37897, 0.143227, 0.143227, 0.137664, 0.155558, 0.155558, 0.137664]"
COc1ccc2nc(S(=O)(=O)Cc3[nH]cc(C)c(=O)c3C)[nH]c2c1,"[-0.129132, -0.243247, 0.27452, -0.239178, -0.120701, 0.128031, -0.476263, 0.14172, 1.107324, -0.632479, -0.605187, -0.392262, 0.211352, -0.256282, 0.025597, -0.040488, -0.348942, 0.351947, -0.688376, -0.071932, -0.341081, -0.291147, 0.180989, -0.320754, 0.107571, 0.107571, 0.107571, 0.135597, 0.13278, 0.198361, 0.198361, 0.360074, 0.13983, 0.118958, 0.118958, 0.118958, 0.123832, 0.123832, 0.123832, 0.397076, 0.162804]"
N#Cc1cccc(C2(C(=O)C3(c4cccc(C#N)c4)CC3)CC2)c1,"[-0.518473, 0.328315, 0.041446, -0.10804, -0.078535, -0.108907, 0.075675, -0.015593, 0.445257, -0.508499, -0.015593, 0.075675, -0.108907, -0.078535, -0.10804, 0.041446, 0.328315, -0.518473, -0.146739, -0.230488, -0.230488, -0.230488, -0.230488, -0.146739, 0.137029, 0.125867, 0.12772, 0.12772, 0.125867, 0.137029, 0.138294, 0.123634, 0.123634, 0.123634, 0.123634, 0.123634, 0.123634, 0.123634, 0.123634, 0.138294]"
O=S(=O)(C=Cc1ccccc1)NCC#CCOc1cccnc1,"[-0.662602, 1.262201, -0.662602, -0.355032, -0.00457, 0.081947, -0.131642, -0.098017, -0.083653, -0.098017, -0.131642, -0.563516, 0.094926, -0.103874, -0.137455, 0.105185, -0.26408, 0.222561, -0.156365, -0.118128, 0.068327, -0.398207, -0.048187, 0.194912, 0.136724, 0.123589, 0.113118, 0.112934, 0.113118, 0.123589, 0.359343, 0.099311, 0.099311, 0.111082, 0.111082, 0.148545, 0.129262, 0.09206, 0.114459]"
[NH3+]Cc1c(-n2ccc(C3CC3)n2)nc2ccccn12,"[-0.425106, -0.005319, -0.049686, 0.192762, 0.136296, -0.059255, -0.274783, 0.214217, -0.062144, -0.225022, -0.225022, -0.4486, -0.609804, 0.313973, -0.195008, -0.060375, -0.154933, -0.0136, 0.027995, 0.391087, 0.391087, 0.391087, 0.142954, 0.142954, 0.161874, 0.16249, 0.100348, 0.115769, 0.115769, 0.115769, 0.115769, 0.153878, 0.127403, 0.135933, 0.159241]"
Cc1cc(C)c2nc(Nc3nc(C)cc(=O)[nH]3)nc(C)c2c1,"[-0.376235, 0.162514, -0.194831, 0.095145, -0.365269, 0.191345, -0.529564, 0.54942, -0.437437, 0.577908, -0.569103, 0.403149, -0.409054, -0.44376, 0.619332, -0.727416, -0.439568, -0.500373, 0.360924, -0.415549, -0.089922, -0.195181, 0.122299, 0.120988, 0.121764, 0.122433, 0.116121, 0.123044, 0.115863, 0.3783, 0.140823, 0.136214, 0.141041, 0.158266, 0.39036, 0.139196, 0.143596, 0.144075, 0.119138]"
CCC(C)Cc1nc(CC(F)(F)F)n(CC(=O)[O-])n1,"[-0.326229, -0.109025, 0.094768, -0.365488, -0.252254, 0.372291, -0.576347, 0.3262, -0.444744, 0.81056, -0.259991, -0.260127, -0.259034, 0.133403, -0.205275, 0.717478, -0.825585, -0.76326, -0.464253, 0.097745, 0.098461, 0.098145, 0.069062, 0.065695, 0.047462, 0.101493, 0.105574, 0.106583, 0.10744, 0.10926, 0.200575, 0.179028, 0.139641, 0.130748]"
O=C([O-])C(Cc1ccccc1)n1sc2ccccc2c1=O,"[-0.792034, 0.679684, -0.815215, 0.002152, -0.205048, 0.109367, -0.15756, -0.096637, -0.117151, -0.096637, -0.15756, -0.1974, 0.105471, 0.030142, -0.131948, -0.063474, -0.104087, -0.076202, -0.097628, 0.486939, -0.650144, 0.112674, 0.100954, 0.100954, 0.107009, 0.105959, 0.106142, 0.105959, 0.107009, 0.137222, 0.122293, 0.11537, 0.123425]"
COc1ncc(Br)c(N2CCCCC2)n1,"[-0.125646, -0.248875, 0.590404, -0.467934, 0.142238, -0.085884, -0.057434, 0.365273, -0.277965, -0.018707, -0.144171, -0.11868, -0.144171, -0.018707, -0.573121, 0.114155, 0.114155, 0.114155, 0.134184, 0.063115, 0.063115, 0.077478, 0.077478, 0.072181, 0.072181, 0.077478, 0.077478, 0.063115, 0.063115]"
CC1CCCN(S(=O)(=O)N2C(C)CC2(C)C)C1,"[-0.362432, 0.068101, -0.150671, -0.136931, -0.011873, -0.330065, 1.20708, -0.636199, -0.636199, -0.416455, 0.224717, -0.393129, -0.277311, 0.371164, -0.423095, -0.423095, -0.041679, 0.109144, 0.109144, 0.109144, 0.056989, 0.07712, 0.07712, 0.080796, 0.080796, 0.0709, 0.0709, 0.051681, 0.120042, 0.120042, 0.120042, 0.118409, 0.118409, 0.124198, 0.124198, 0.124198, 0.124198, 0.124198, 0.124198, 0.066101, 0.066101]"
O=c1on(C(=O)N2[C@@H](C)CC[C@@H]2C)c(C)c1C(C)C,"[-0.613329, 0.549221, -0.21564, -0.100578, 0.583487, -0.644063, -0.231071, 0.187076, -0.392666, -0.17536, -0.17536, 0.187076, -0.392666, 0.238359, -0.404123, -0.221622, 0.148685, -0.365909, -0.365909, 0.054256, 0.120197, 0.120197, 0.120197, 0.094324, 0.094324, 0.094324, 0.094324, 0.054256, 0.120197, 0.120197, 0.120197, 0.15815, 0.15815, 0.15815, 0.058477, 0.110745, 0.110745, 0.110745, 0.110745, 0.110745, 0.110745]"
Cc1cc(N)n(-c2ccc(Oc3ccccc3)cc2S(=O)(=O)[O-])n1,"[-0.385787, 0.304791, -0.455099, 0.371527, -0.709248, -0.027497, 0.138664, -0.118736, -0.172788, 0.273871, -0.254533, 0.257962, -0.218822, -0.071334, -0.130905, -0.071334, -0.218822, -0.187113, -0.144261, 1.289508, -0.760242, -0.760242, -0.727458, -0.53533, 0.130836, 0.130836, 0.130836, 0.174172, 0.352365, 0.352365, 0.144975, 0.14628, 0.135953, 0.111659, 0.106468, 0.111659, 0.135953, 0.148871]"
COC(=O)CSc1nc(NC(C)=O)nc(C)c1Br,"[-0.128483, -0.252036, 0.670904, -0.596846, -0.310249, -0.035913, 0.216044, -0.451466, 0.56123, -0.461468, 0.698967, -0.510794, -0.652996, -0.500035, 0.360442, -0.411087, -0.117951, -0.052967, 0.116374, 0.116374, 0.116374, 0.15997, 0.15997, 0.374638, 0.167592, 0.167592, 0.167592, 0.142743, 0.142743, 0.142743]"
CCc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)[NH3+],"[-0.32216, -0.133323, 0.202538, -0.44691, 0.242896, -0.391851, 1.141088, -0.65473, -0.668159, -0.122211, -0.078697, -0.086752, -0.05478, -0.091468, -0.071945, 0.04766, -0.147677, 0.224986, -0.398901, -0.481593, 0.109564, 0.109564, 0.109564, 0.097331, 0.097331, 0.205534, 0.205534, 0.131631, 0.127814, 0.122967, 0.127814, 0.131631, 0.112882, 0.135526, 0.135526, 0.135526, 0.398751, 0.398751, 0.398751]"
CC(C)Nc1cccc(F)c1NC1CCN(C)C1=O,"[-0.392308, 0.269367, -0.392308, -0.452009, 0.186657, -0.240758, -0.070076, -0.29374, 0.221114, -0.153722, -0.019216, -0.447087, 0.068833, -0.199553, -0.028976, -0.073034, -0.213908, 0.449997, -0.638675, 0.11297, 0.11297, 0.11297, 0.045827, 0.11297, 0.11297, 0.11297, 0.228155, 0.11177, 0.111952, 0.138196, 0.3062, 0.091824, 0.103586, 0.103586, 0.080451, 0.080451, 0.113195, 0.113195, 0.113195]"
S=c1[nH]c(N)nc2n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)ccc12,"[-0.787866, 0.345367, -0.356632, 0.609787, -0.680195, -0.552705, 0.311054, -0.103841, 0.230832, -0.332992, 0.120926, 0.057988, -0.622646, 0.120926, -0.614016, 0.113467, -0.585258, -0.044378, -0.212348, -0.153111, 0.385463, 0.396556, 0.396556, 0.071843, 0.074643, 0.072452, 0.072452, 0.428198, 0.074643, 0.428506, 0.077975, 0.383858, 0.136743, 0.135754]"
CC(C)(C)OC(=O)N1CCc2[nH]c(O)cc(=O)c2CC1,"[-0.431214, 0.453554, -0.431214, -0.431214, -0.350258, 0.684448, -0.68046, -0.241782, -0.013431, -0.212991, 0.225444, -0.3612, 0.510685, -0.55251, -0.500924, 0.449462, -0.727333, -0.165613, -0.151, -0.004892, 0.125185, 0.125185, 0.125185, 0.125185, 0.125185, 0.125185, 0.125185, 0.125185, 0.125185, 0.088789, 0.088789, 0.121779, 0.121779, 0.375378, 0.494423, 0.177601, 0.096737, 0.096737, 0.071882, 0.071882]"
Cc1nc(=O)[nH]c(NCCO)c1C(=O)NCCO,"[-0.418754, 0.416875, -0.679392, 0.734612, -0.741932, -0.419832, 0.440549, -0.344352, -0.03317, 0.110459, -0.631474, -0.376346, 0.574693, -0.666891, -0.38683, -0.016979, 0.101371, -0.641834, 0.14344, 0.14344, 0.14344, 0.37188, 0.323803, 0.095727, 0.095727, 0.069483, 0.069483, 0.442402, 0.344648, 0.084446, 0.084446, 0.062231, 0.062231, 0.442402]"
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]"
[NH3+]C(O)c1cccc(-c2ccc3c(c2)C(=O)CCC3)c1,"[-0.544162, 0.371445, -0.609966, -0.015769, -0.151421, -0.075229, -0.136147, 0.069907, 0.045227, -0.096898, -0.15215, 0.116564, -0.103177, -0.122975, 0.510851, -0.602343, -0.266657, -0.103015, -0.18176, -0.169486, 0.412368, 0.412368, 0.412368, 0.091689, 0.43925, 0.139368, 0.113021, 0.117215, 0.11974, 0.122241, 0.107541, 0.123228, 0.123228, 0.081642, 0.081642, 0.097496, 0.097496, 0.125263]"
O=C(N)c1c2nc(-c3ncc4c(c3)C(C)(C)[NH2+]C4(C)C)[nH]c2ccc1,"[-0.73966, 0.628485, -0.659025, -0.127824, 0.128946, -0.486612, 0.298355, 0.169446, -0.377413, 0.082538, -0.061792, 0.038263, -0.174179, 0.328783, -0.426835, -0.426311, -0.338866, 0.338873, -0.426463, -0.430076, -0.318957, 0.155227, -0.163259, -0.098931, -0.104225, 0.333992, 0.389451, 0.114372, 0.146855, 0.145992, 0.149163, 0.136558, 0.139353, 0.147361, 0.145418, 0.372257, 0.372273, 0.145061, 0.138723, 0.142299, 0.138318, 0.144274, 0.146045, 0.372546, 0.142764, 0.117696, 0.110743]"
COc1ccc(C(=C(CC(=O)[O-])C(=O)[O-])c2ccc(OC)cc2)cc1,"[-0.129433, -0.256585, 0.258561, -0.23704, -0.115774, 0.043867, -0.033909, -0.08161, -0.283532, 0.743936, -0.858032, -0.80003, 0.70468, -0.828463, -0.814722, 0.035469, -0.110432, -0.241358, 0.25795, -0.254355, -0.128234, -0.218512, -0.119459, -0.110265, -0.225117, 0.105206, 0.105206, 0.105206, 0.129493, 0.107819, 0.110955, 0.110955, 0.107819, 0.129493, 0.105206, 0.105206, 0.105206, 0.129493, 0.107819, 0.107819, 0.129493]"
Cc1sc2ncnc(SCCC#N)c2c1-c1ccccc1,"[-0.357929, 0.079675, 0.005619, 0.197034, -0.467218, 0.27366, -0.43121, 0.226228, -0.035442, -0.133662, -0.181169, 0.401913, -0.557999, -0.099865, -0.047685, 0.07977, -0.145049, -0.090306, -0.099576, -0.090306, -0.145049, 0.137009, 0.137009, 0.137009, 0.09775, 0.112512, 0.112512, 0.165411, 0.165411, 0.114907, 0.107966, 0.108198, 0.107966, 0.114907]"
Cc1cc(C)c(C(=O)CC[NH+]2CC[NH2+]CC2)c(C)c1Br,"[-0.372356, 0.132813, -0.215735, 0.151444, -0.382205, -0.176418, 0.522418, -0.514841, -0.316848, -0.031056, -0.008057, -0.08765, -0.043654, -0.189779, -0.043654, -0.08765, 0.110655, -0.377312, -0.025921, -0.109754, 0.123825, 0.123825, 0.123825, 0.121674, 0.127816, 0.127816, 0.127816, 0.159366, 0.159366, 0.121986, 0.121986, 0.333323, 0.151376, 0.151376, 0.137098, 0.137098, 0.37559, 0.37559, 0.137098, 0.137098, 0.151376, 0.151376, 0.129285, 0.129285, 0.129285]"
CCC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,"[-0.309997, -0.223536, 0.623122, -0.595054, -0.479984, 0.077971, -0.470928, 0.535405, -0.472928, 0.168994, -0.233595, 0.168994, -0.472928, 0.702337, -0.229844, -0.229844, -0.229844, 0.702337, -0.229844, -0.229844, -0.229844, 0.105225, 0.105225, 0.105225, 0.128456, 0.128456, 0.367425, 0.365584, 0.10552, 0.142216, 0.10552]"
CC(=O)Nc1c(=O)[nH]n2c(=O)cc(-c3cccc(Cl)c3)[nH]c12,"[-0.499514, 0.655122, -0.678959, -0.370873, -0.1057, 0.473195, -0.659735, -0.32431, -0.032873, 0.546138, -0.62633, -0.415196, 0.284006, 0.039884, -0.135559, -0.064496, -0.155212, 0.161674, -0.139892, -0.192444, -0.303045, 0.230769, 0.15705, 0.15705, 0.15705, 0.363902, 0.372565, 0.182066, 0.13069, 0.124704, 0.139612, 0.148197, 0.380465]"
Cc1c(C(C)(C)O)cnn1-c1ccccc1Cl,"[-0.388935, 0.162608, -0.153934, 0.441801, -0.440233, -0.440233, -0.660422, -0.024241, -0.428242, 0.088555, 0.078879, -0.142497, -0.088414, -0.073293, -0.149485, 0.0883, -0.111498, 0.136612, 0.136612, 0.136612, 0.123768, 0.123768, 0.123768, 0.123768, 0.123768, 0.123768, 0.441925, 0.125696, 0.139382, 0.119633, 0.122808, 0.139396]"
CC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1,"[-0.485598, 0.501688, -0.491474, 0.148675, -0.32446, 0.136595, -0.15218, 0.76449, -0.251488, -0.251251, -0.239733, -0.002751, -0.15972, 1.082437, -0.626417, -0.609199, -0.132938, -0.071179, -0.080436, -0.04773, -0.079823, -0.080002, 0.166383, 0.166383, 0.166383, 0.140462, 0.157544, 0.135438, 0.129794, 0.124878, 0.129794, 0.135438]"
Clc1c2n(nc1)CCC([NH+](CCC)CCC)C2,"[-0.08706, -0.033061, 0.094203, 0.145512, -0.42472, -0.06286, -0.035899, -0.214421, 0.119909, -0.052349, -0.051227, -0.102251, -0.319849, -0.053846, -0.106356, -0.321243, -0.24195, 0.154022, 0.108048, 0.0974, 0.122062, 0.118467, 0.109387, 0.332289, 0.113422, 0.115141, 0.078635, 0.091238, 0.1061, 0.10767, 0.105002, 0.116167, 0.107284, 0.086399, 0.087707, 0.105971, 0.106401, 0.11052, 0.140845, 0.127293]"
Cc1cc2c(c(C)c1Cl)C(=O)CC(C)(C(=O)[O-])O2,"[-0.376747, 0.166652, -0.282311, 0.29186, -0.237666, 0.146898, -0.369298, -0.01411, -0.115508, 0.509893, -0.56221, -0.349986, 0.233014, -0.415791, 0.651487, -0.784179, -0.79609, -0.287662, 0.129259, 0.129259, 0.129259, 0.148543, 0.124948, 0.124948, 0.124948, 0.140584, 0.140584, 0.133141, 0.133141, 0.133141]"
[O-]C(=O)C(C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)(C)C,"[-0.794058, 0.702843, -0.808365, -0.036134, 0.622349, -0.584438, -0.271554, 0.281751, -0.201724, -0.06847, -0.056406, 0.439047, -0.567613, -0.041438, -0.103564, -0.0936, -0.076298, -0.095065, -0.100214, -0.078124, -0.194066, -0.352259, -0.359179, 0.150992, 0.122994, 0.113528, 0.115362, 0.113593, 0.115588, 0.114815, 0.119277, 0.151706, 0.1152, 0.121266, 0.121245, 0.117601, 0.121294, 0.122115]"
CC(C)(C)OC(=O)N1CCN(c2cccc(O)c2N)CC1,"[-0.430299, 0.452573, -0.430299, -0.430299, -0.354761, 0.689877, -0.683722, -0.235849, -0.031445, -0.043313, -0.224153, 0.069421, -0.228498, -0.113631, -0.264465, 0.22526, -0.556247, 0.090827, -0.683629, -0.043313, -0.031445, 0.125052, 0.125052, 0.125052, 0.125052, 0.125052, 0.125052, 0.125052, 0.125052, 0.125052, 0.08431, 0.08431, 0.077398, 0.077398, 0.118927, 0.108532, 0.138202, 0.472713, 0.323369, 0.323369, 0.077398, 0.077398, 0.08431, 0.08431]"
COc1cc(OC)c2c(C)c(CC(=O)n3ccnc3)c(=O)oc2c1,"[-0.133361, -0.21342, 0.337861, -0.409626, 0.296907, -0.166577, -0.136386, -0.221709, 0.213804, -0.383126, -0.164436, -0.303873, 0.589112, -0.532525, -0.091534, -0.101946, -0.019233, -0.478132, 0.142582, 0.577438, -0.645821, -0.263367, 0.300584, -0.387265, 0.113143, 0.113143, 0.113143, 0.152198, 0.113513, 0.113513, 0.113513, 0.138005, 0.138005, 0.138005, 0.16687, 0.16687, 0.167205, 0.134415, 0.145942, 0.16657]"
P([O-])([O-])(=O)C(NC(=O)C([NH3+])CC(C)C)(C)C,"[1.213912, -0.867526, -0.846272, -0.85241, 0.114413, -0.37729, 0.47972, -0.607832, 0.094478, -0.433347, -0.242912, 0.139709, -0.372032, -0.352903, -0.359634, -0.358182, 0.286386, 0.075076, 0.318695, 0.280584, 0.301307, 0.164946, 0.096868, -0.029263, 0.101047, 0.071922, 0.133183, 0.092986, 0.081682, 0.127957, 0.04321, 0.124607, 0.111809, 0.125396, 0.087688, 0.03202]"
[NH3+]CC1(C(=O)[O-])CCC[NH+](Cc2ccccc2)CC1,"[-0.444421, -0.003909, -0.026349, 0.665157, -0.794029, -0.775753, -0.173546, -0.147865, -0.036376, -0.01227, -0.097443, 0.062445, -0.146846, -0.092823, -0.097639, -0.092823, -0.146846, -0.040941, -0.187122, 0.384231, 0.384231, 0.384231, 0.110394, 0.110394, 0.091508, 0.091508, 0.104264, 0.104264, 0.106689, 0.106689, 0.322445, 0.130286, 0.130286, 0.124152, 0.110216, 0.110169, 0.110216, 0.124152, 0.118429, 0.118429, 0.106104, 0.106104]"
O=C(N1[C@@H](C#N)C[C@H](N=[N+]=[N-])C1)[C@@H]([NH3+])CCCC[NH3+],"[-0.604964, 0.475383, -0.183939, 0.108822, 0.312119, -0.494437, -0.218428, 0.153228, -0.313111, 0.402911, -0.256804, -0.091514, 0.081862, -0.4421, -0.186922, -0.133519, -0.155403, 0.05179, -0.432849, 0.140957, 0.127606, 0.128933, 0.098043, 0.11329, 0.114452, 0.133635, 0.39971, 0.403275, 0.391078, 0.120978, 0.082206, 0.09302, 0.080562, 0.084621, 0.089875, 0.092648, 0.097277, 0.405597, 0.399605, 0.330506]"
Cc1csc(N(C)C(=O)C2(c3cccc(F)c3)CCOCC2)n1,"[-0.390628, 0.293311, -0.329969, 0.047717, 0.279831, -0.115925, -0.208312, 0.469802, -0.53731, 0.00957, 0.078107, -0.17008, -0.045442, -0.241259, 0.309254, -0.168883, -0.288076, -0.218026, 0.073719, -0.358669, 0.073719, -0.218026, -0.512861, 0.12909, 0.12909, 0.12909, 0.181223, 0.120499, 0.120499, 0.120499, 0.116495, 0.11377, 0.148787, 0.159241, 0.105954, 0.105954, 0.069083, 0.069083, 0.069083, 0.069083, 0.105954, 0.105954]"
CCn1c(C)c(C(=O)CN(C(C)=O)C(C)(C)C)c(C)c1C(=O)OC,"[-0.353373, 0.011993, -0.001385, 0.24825, -0.40359, -0.269267, 0.471024, -0.529775, -0.150786, -0.221953, 0.601648, -0.468855, -0.707362, 0.360103, -0.413534, -0.413534, -0.413534, 0.123715, -0.370679, -0.147137, 0.576255, -0.620104, -0.224244, -0.129531, 0.114755, 0.114755, 0.114755, 0.087685, 0.087685, 0.139702, 0.139702, 0.139702, 0.108141, 0.108141, 0.152359, 0.152359, 0.152359, 0.123313, 0.123313, 0.123313, 0.123313, 0.123313, 0.123313, 0.123313, 0.123313, 0.123313, 0.129674, 0.129674, 0.129674, 0.111572, 0.111572, 0.111572]"
N#Cc1ccc(-c2noc(-c3ncoc3-c3cccs3)n2)nc1,"[-0.480822, 0.319214, 0.004831, -0.039203, -0.133576, 0.201748, 0.288789, -0.259596, -0.078611, 0.399731, -0.007714, -0.433801, 0.252946, -0.15225, 0.196564, -0.081583, -0.117759, -0.116869, -0.165034, 0.099978, -0.515767, -0.366456, 0.09944, 0.167588, 0.152211, 0.172983, 0.146795, 0.139897, 0.173882, 0.132447]"
Cc1cc(C)c(C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]1,"[-0.421842, 0.376497, -0.346283, 0.27011, -0.38505, -0.312475, 0.531186, -0.540293, -0.325114, 0.191138, -0.34343, 0.612503, -0.623601, -0.125088, -0.061214, -0.103593, -0.054496, -0.131347, 0.038727, 0.558314, -0.6897, -0.363519, 0.149184, 0.149184, 0.149184, 0.147312, 0.134257, 0.134257, 0.134257, 0.141598, 0.141598, 0.087092, 0.124927, 0.122884, 0.121622, 0.135999, 0.375212]"
Cc1nn(C)c(N(CC(N)=O)C(C)C)c1C(=O)[O-],"[-0.378551, 0.259106, -0.511474, 0.165085, -0.253106, 0.192064, -0.235398, -0.183981, 0.655294, -0.672781, -0.743932, 0.214913, -0.389805, -0.389805, -0.31115, 0.736721, -0.82527, -0.798879, 0.129052, 0.129052, 0.129052, 0.12515, 0.12515, 0.12515, 0.114876, 0.114876, 0.371825, 0.371825, 0.035017, 0.116654, 0.116654, 0.116654, 0.116654, 0.116654, 0.116654]"
Cc1cccc(S(=O)(=O)NCC(O)c2ccc(C)o2)c1,"[-0.380529, 0.175292, -0.127925, -0.074782, -0.09897, -0.115216, 1.211383, -0.656116, -0.656116, -0.545307, -0.021392, 0.181547, -0.60627, 0.126599, -0.247619, -0.287889, 0.273699, -0.408838, -0.214779, -0.146976, 0.125904, 0.125904, 0.125904, 0.12226, 0.124276, 0.125312, 0.34747, 0.085632, 0.085632, 0.062601, 0.439782, 0.15305, 0.157141, 0.135979, 0.135979, 0.135979, 0.131395]"
Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3N)oc2c1,"[-0.705648, 0.322574, -0.244298, -0.138582, 0.088238, -0.481864, 0.376318, -0.120472, -0.176424, 0.127821, -0.147319, -0.206802, 0.041397, -0.107575, 0.242521, -0.621464, -0.226854, 0.201503, -0.344247, 0.360762, 0.360762, 0.130329, 0.12884, 0.135042, 0.156858, 0.343515, 0.343515, 0.161551]"
NC(=O)C1COCCN1c1nc(C(F)F)nc2ccccc12,"[-0.665107, 0.604178, -0.685471, -0.042759, 0.037811, -0.332081, 0.04079, -0.078741, -0.087693, 0.337056, -0.4805, 0.304135, 0.371251, -0.218297, -0.224351, -0.542086, 0.253877, -0.174037, -0.053501, -0.103464, -0.106084, -0.081078, 0.337813, 0.394388, 0.123003, 0.070619, 0.081166, 0.062124, 0.09825, 0.111689, 0.097334, 0.078198, 0.124907, 0.115202, 0.118856, 0.112604]"
Cn1nc(-c2cn(C3CCNC3=O)nn2)c2c(Cl)cccc12,"[-0.251275, 0.181362, -0.382181, 0.114227, 0.095793, -0.131105, 0.155431, -0.019282, -0.193543, 0.033576, -0.379165, 0.541623, -0.703246, -0.188977, -0.33918, -0.132405, 0.139982, -0.107307, -0.186279, -0.058235, -0.180767, 0.108943, 0.131683, 0.131683, 0.131683, 0.202954, 0.14701, 0.10713, 0.10713, 0.076125, 0.076125, 0.382686, 0.135823, 0.118681, 0.133297]"
s1/c(=N\c2ccccc2)n(-c2ccccc2)c(=O)cc1C(=O)OC,"[0.030271, 0.321955, -0.436334, 0.233389, -0.194075, -0.081288, -0.125663, -0.081288, -0.194075, -0.205969, 0.175268, -0.168286, -0.079738, -0.094375, -0.079738, -0.168286, 0.57199, -0.596603, -0.245384, -0.024289, 0.605554, -0.5562, -0.220068, -0.132206, 0.125698, 0.110628, 0.106379, 0.110628, 0.125698, 0.137707, 0.115305, 0.111147, 0.115305, 0.137707, 0.185731, 0.121169, 0.121169, 0.121169]"
P([O-])([O-])(=O)CC1OC(n2c(=O)nc(NC(=O)C)cc2)CO1,"[1.338784, -0.852412, -0.850369, -0.851708, -0.540666, 0.431288, -0.358057, 0.260402, -0.163324, 0.626758, -0.600329, -0.588728, 0.429805, -0.432863, 0.562188, -0.552923, -0.475953, -0.360069, 0.069437, -0.040412, -0.310556, 0.102659, 0.103183, 0.02416, 0.03473, 0.272187, 0.12135, 0.107713, 0.12616, 0.140818, 0.113664, 0.037191, 0.075892]"
Cc1cc(C(F)(F)F)nc(OCn2ccc(C(=O)[O-])n2)n1,"[-0.420414, 0.424955, -0.27548, 0.118539, 0.736374, -0.241645, -0.242186, -0.243898, -0.495402, 0.592103, -0.280753, 0.113644, 0.163039, -0.065048, -0.231683, 0.03968, 0.691289, -0.827497, -0.807042, -0.4081, -0.496607, 0.147726, 0.147726, 0.147726, 0.171937, 0.108859, 0.108859, 0.167901, 0.155398]"
O(c1c2c(c(OC)cc1C)CC(CC([NH3+])C)CC2)C,"[-0.286191, 0.094897, -0.023722, -0.054376, 0.198454, -0.230171, -0.130308, -0.307183, 0.075322, -0.351234, -0.180513, 0.046372, -0.238008, 0.240999, -0.481757, -0.401589, -0.160037, -0.146557, -0.126579, 0.10106, 0.11039, 0.101573, 0.127426, 0.114492, 0.121545, 0.116853, 0.0867, 0.08, 0.05381, 0.091925, 0.094842, 0.075365, 0.391849, 0.407146, 0.391523, 0.130071, 0.124691, 0.123941, 0.073742, 0.083458, 0.083242, 0.083195, 0.093716, 0.106084, 0.093543]"
O=C([O-])CC(C(CC(=O)[O-])C(F)(F)F)C(F)(F)F,"[-0.8193, 0.737633, -0.844491, -0.299162, -0.154966, -0.154966, -0.299162, 0.737633, -0.8193, -0.844491, 0.749205, -0.248561, -0.248561, -0.248561, 0.749205, -0.248561, -0.248561, -0.248561, 0.129677, 0.129677, 0.117412, 0.117412, 0.129677, 0.129677]"
COC(=O)c1cc2ccccc2n1S(C)(=O)=O,"[-0.126318, -0.249528, 0.585205, -0.595651, 0.009907, -0.212165, 0.032005, -0.126457, -0.12116, -0.081376, -0.195504, 0.153214, -0.268983, 1.287674, -0.582431, -0.603958, -0.603958, 0.116098, 0.116098, 0.116098, 0.166726, 0.121446, 0.111061, 0.112304, 0.132654, 0.235666, 0.235666, 0.235666]"
CCOC(=O)C(C)NC(=O)c1noc2c1CCc1sccc1-2,"[-0.364916, 0.124458, -0.280909, 0.595113, -0.582277, 0.0715, -0.381276, -0.398608, 0.557329, -0.652079, 0.025513, -0.240207, -0.047781, 0.163721, -0.05814, -0.116946, -0.142876, 0.019891, 0.069367, -0.189301, -0.139969, -0.050648, 0.119628, 0.119628, 0.119628, 0.07283, 0.07283, 0.080793, 0.128058, 0.128058, 0.128058, 0.339587, 0.096798, 0.096798, 0.102791, 0.102791, 0.169187, 0.141578]"
[NH2+]1C2(c3c(cccc3)C1)c1c(cccc1)CCCC2,"[-0.250068, 0.202734, -0.028446, 0.04504, -0.14359, -0.094198, -0.098737, -0.12746, -0.050865, -0.032261, 0.081362, -0.151902, -0.095347, -0.097038, -0.151304, -0.167975, -0.1186, -0.116058, -0.207303, 0.376416, 0.350826, 0.1259, 0.111875, 0.114055, 0.121303, 0.135015, 0.132852, 0.109228, 0.110307, 0.111293, 0.118067, 0.089615, 0.087358, 0.072198, 0.073388, 0.079486, 0.07482, 0.10629, 0.101722]"
C=CCC1=NC(OCC)=C(C(C)C)N[C@@H]1OCC,"[-0.351568, -0.024036, -0.203313, 0.212069, -0.477438, 0.185523, -0.317695, 0.120686, -0.361388, 0.076404, 0.092367, -0.359961, -0.359961, -0.437931, 0.233741, -0.35649, 0.119174, -0.365587, 0.140214, 0.140214, 0.095913, 0.107176, 0.107176, 0.050646, 0.050646, 0.11424, 0.11424, 0.11424, 0.066404, 0.105526, 0.105526, 0.105526, 0.105526, 0.105526, 0.105526, 0.32914, 0.057142, 0.057521, 0.057521, 0.113272, 0.113272, 0.113272]"
O=C([O-])c1ccc(OC2CC2)cc1I,"[-0.817348, 0.709999, -0.817309, -0.119178, -0.076503, -0.209644, 0.277069, -0.281269, 0.166076, -0.26524, -0.266243, -0.26101, 0.062149, -0.091579, 0.124119, 0.139724, 0.080424, 0.12651, 0.12651, 0.12651, 0.12651, 0.139724]"
CC(C)C(c1cccs1)[NH+]1CCC(=O)CC1C,"[-0.365391, 0.066848, -0.365391, 0.04341, -0.033937, -0.153923, -0.114945, -0.183944, 0.076199, -0.080355, -0.031897, -0.290941, 0.577863, -0.582103, -0.337582, 0.182636, -0.396846, 0.112781, 0.112781, 0.112781, 0.06512, 0.112781, 0.112781, 0.112781, 0.130249, 0.144403, 0.130555, 0.167376, 0.295891, 0.117138, 0.117138, 0.153089, 0.153089, 0.155378, 0.155378, 0.116254, 0.137518, 0.137518, 0.137518]"
CC(=O)NC1CCc2[nH]c(=O)c(C#N)c(C(F)(F)F)c2C1,"[-0.489364, 0.665042, -0.755159, -0.450312, 0.172907, -0.184707, -0.212128, 0.291913, -0.32427, 0.557431, -0.670321, -0.147838, 0.328908, -0.497927, -0.08644, 0.751697, -0.230992, -0.236986, -0.228438, -0.021057, -0.228032, 0.158883, 0.16803, 0.154538, 0.360061, 0.073031, 0.099161, 0.097814, 0.133433, 0.135783, 0.387538, 0.106396, 0.121403]"
O=C1C2=C(OC(N)=C(C#N)C23CCC2(OCCO2)CC3)CC(C)(C)C1,"[-0.543694, 0.497446, -0.258453, 0.308536, -0.219487, 0.468643, -0.659198, -0.31785, 0.376869, -0.634237, 0.176535, -0.165801, -0.253177, 0.473738, -0.394527, 0.046797, 0.046797, -0.394527, -0.253177, -0.165801, -0.284063, 0.254505, -0.387755, -0.387755, -0.328091, 0.392634, 0.392634, 0.086399, 0.086399, 0.101839, 0.101839, 0.070389, 0.070389, 0.070389, 0.070389, 0.101839, 0.101839, 0.086399, 0.086399, 0.12814, 0.12814, 0.113044, 0.113044, 0.113044, 0.113044, 0.113044, 0.113044, 0.121703, 0.121703]"
COc1ccc(C2=C(C)C(=O)N(CC(=O)[O-])S2(=O)=O)cc1,"[-0.135311, -0.238079, 0.27757, -0.22993, -0.098613, 0.04393, -0.159013, 0.060531, -0.350293, 0.501265, -0.566655, -0.31344, -0.13955, 0.715325, -0.802497, -0.829821, 1.145792, -0.561912, -0.558516, -0.101725, -0.211202, 0.109415, 0.109415, 0.109415, 0.138906, 0.12766, 0.143215, 0.143215, 0.143215, 0.13056, 0.13056, 0.12766, 0.138906]"
COc1cc(OC)c(-c2coc(N)c2C#N)c(OC)c1,"[-0.128528, -0.238014, 0.324083, -0.413894, 0.270437, -0.218068, -0.12753, -0.204671, 0.020286, -0.073572, -0.199395, 0.467252, -0.660818, -0.290905, 0.393706, -0.636178, 0.270437, -0.218068, -0.12753, -0.413894, 0.108938, 0.108938, 0.108938, 0.142395, 0.107227, 0.107227, 0.107227, 0.148671, 0.400616, 0.400616, 0.107227, 0.107227, 0.107227, 0.142395]"
FC(F)(F)C1=NCCNC(c2ccc(Br)cc2)=C1,"[-0.254426, 0.727429, -0.254426, -0.254426, 0.114296, -0.474021, 0.008825, 0.010686, -0.322745, 0.255412, 0.021018, -0.107313, -0.138365, 0.111955, -0.148996, -0.138365, -0.107313, -0.387939, 0.081122, 0.081122, 0.08482, 0.08482, 0.352991, 0.126859, 0.134753, 0.134753, 0.126859, 0.130609]"
Cn1c(=O)c2c(c3ccccc13)OC(C)(CO)C(O)C2,"[-0.217267, -0.08705, 0.483696, -0.678889, -0.196856, 0.233151, -0.088958, -0.09785, -0.120133, -0.0644, -0.198918, 0.158509, -0.248023, 0.237905, -0.422125, 0.048801, -0.625171, 0.179818, -0.563013, -0.202737, 0.121026, 0.121026, 0.121026, 0.116058, 0.114468, 0.115522, 0.126431, 0.133281, 0.133281, 0.133281, 0.06949, 0.06949, 0.376694, 0.061827, 0.449335, 0.103637, 0.103637]"
COc1cccc2occ(I)c(=O)c12,"[-0.121723, -0.286227, 0.27831, -0.222778, -0.018388, -0.221054, 0.26238, -0.130272, 0.131044, -0.179252, -0.04575, 0.456262, -0.575412, -0.225334, 0.103737, 0.103737, 0.103737, 0.145854, 0.127552, 0.150987, 0.162592]"
CC(=O)c1cc(C)ccc1OCC(=O)CNc1ccccc1,"[-0.478669, 0.574574, -0.600815, -0.159625, -0.145035, 0.128708, -0.369511, -0.106529, -0.238516, 0.24259, -0.208579, -0.096564, 0.494205, -0.467267, -0.126841, -0.428854, 0.237923, -0.225048, -0.083557, -0.160046, -0.083557, -0.225048, 0.14654, 0.14654, 0.14654, 0.112203, 0.117927, 0.117927, 0.117927, 0.121204, 0.140121, 0.138102, 0.138102, 0.115985, 0.115985, 0.294701, 0.120511, 0.105546, 0.10414, 0.105546, 0.120511]"
COc1cccc(F)c1C([NH3+])c1ccc(F)cc1,"[-0.12935, -0.200832, 0.250118, -0.263344, -0.02906, -0.272523, 0.269577, -0.150724, -0.218677, 0.152726, -0.461767, 0.006627, -0.102214, -0.229339, 0.30041, -0.168507, -0.229339, -0.102214, 0.10849, 0.10849, 0.10849, 0.134849, 0.121997, 0.148347, 0.113175, 0.394279, 0.394279, 0.394279, 0.122682, 0.153196, 0.153196, 0.122682]"
COc1c(Cl)cc(C(N)=O)cc1Br,"[-0.127168, -0.258725, 0.15678, 0.065619, -0.079256, -0.154342, -0.023774, 0.630008, -0.680512, -0.722854, -0.147749, 0.028318, -0.083157, 0.104192, 0.104192, 0.104192, 0.144048, 0.395196, 0.395196, 0.149798]"
O=C(C1=C(N)C2=C3N(C(O)([NH+]4CCOCC4)C2N=C1C)CCC3)C,"[-0.645006, 0.521243, -0.360594, 0.36334, -0.581051, -0.238862, 0.225552, -0.225418, 0.453365, -0.564572, -0.113456, -0.086694, 0.041818, -0.336166, 0.031379, -0.065968, 0.027901, -0.507884, 0.364095, -0.413926, -0.010632, -0.123589, -0.187066, -0.46067, 0.351695, 0.377272, 0.422622, 0.34518, 0.136075, 0.12296, 0.079529, 0.10262, 0.081604, 0.105472, 0.119067, 0.129366, 0.108704, 0.132054, 0.136548, 0.131546, 0.078767, 0.080266, 0.092913, 0.087219, 0.118821, 0.124623, 0.149288, 0.140121, 0.138526]"
Cc1ccc(C[NH+]2CC3CCC(O)(c4ncccc4C)C3C2)o1,"[-0.416374, 0.293745, -0.28656, -0.232801, 0.162573, -0.123108, 0.006426, -0.069635, -0.003327, -0.144622, -0.218062, 0.294284, -0.613003, 0.098273, -0.402746, 0.091538, -0.149452, -0.098475, 0.087316, -0.374554, -0.090937, -0.050859, -0.216024, 0.139214, 0.139214, 0.139214, 0.159029, 0.16271, 0.145475, 0.145475, 0.332217, 0.112788, 0.112788, 0.067292, 0.083721, 0.083721, 0.094712, 0.094712, 0.396906, 0.088716, 0.127411, 0.1254, 0.127477, 0.127477, 0.127477, 0.08675, 0.118245, 0.118245]"
S(=O)(=O)(N/[NH+]=C/C=C/c1ccccc1)c1ccc(C)cc1,"[1.16122, -0.566579, -0.583686, -0.423578, -0.005526, 0.130871, -0.181109, -0.029213, 0.084136, -0.142146, -0.092448, -0.097719, -0.092838, -0.144319, -0.14839, -0.057462, -0.149066, 0.209082, -0.38851, -0.151701, -0.061406, 0.374197, 0.378063, 0.182648, 0.156328, 0.13425, 0.114269, 0.111882, 0.110462, 0.111528, 0.119516, 0.137832, 0.133153, 0.127219, 0.134629, 0.134019, 0.133566, 0.136827]"
O=C([O-])C1CCC(=O)N1Cc1ccsc1Br,"[-0.795184, 0.681349, -0.816044, -0.001076, -0.151353, -0.270468, 0.545447, -0.672606, -0.160035, -0.027504, 0.024251, -0.149406, -0.187952, 0.070877, -0.058665, -0.029009, 0.073234, 0.092457, 0.092457, 0.122967, 0.122967, 0.095374, 0.095374, 0.133673, 0.168875]"
CCc1c(C(C)[NH+]2CC[NH2+]CC2)oc2ccccc12,"[-0.322935, -0.084547, -0.05043, 0.088759, 0.11855, -0.401773, -0.037804, -0.08128, -0.038816, -0.192672, -0.038816, -0.08128, -0.194441, 0.200703, -0.206417, -0.090564, -0.122431, -0.124976, -0.053309, 0.104451, 0.104451, 0.104451, 0.086254, 0.086254, 0.123003, 0.140739, 0.140739, 0.140739, 0.340323, 0.142203, 0.142203, 0.134834, 0.134834, 0.37857, 0.37857, 0.134834, 0.134834, 0.142203, 0.142203, 0.144581, 0.10761, 0.10876, 0.116836]"
COCc1oc(-c2ccccc2OCC(C)C)cc1CO,"[-0.140912, -0.24715, -0.007094, 0.125145, -0.198596, 0.198824, -0.079203, -0.118214, -0.117662, -0.079789, -0.216312, 0.222834, -0.301956, 0.036469, 0.097881, -0.366103, -0.366906, -0.278487, -0.066136, 0.134726, -0.632411, 0.099897, 0.097424, 0.113611, 0.10052, 0.082176, 0.114114, 0.11015, 0.108859, 0.137376, 0.056848, 0.06834, 0.055872, 0.107601, 0.101957, 0.108249, 0.108384, 0.103323, 0.106261, 0.147687, 0.057418, 0.074325, 0.340659]"
CSC1=NN2C(=[NH+]C(C)=C(C(N)=O)C2c2ccoc2)N1,"[-0.349706, 0.015488, 0.267269, -0.336069, 0.015407, 0.464547, -0.381848, 0.288578, -0.403546, -0.277144, 0.648083, -0.676611, -0.710761, 0.109956, -0.049029, -0.248228, 0.026988, -0.131291, -0.0073, -0.347136, 0.157834, 0.157834, 0.157834, 0.400664, 0.146266, 0.146266, 0.146266, 0.390935, 0.390935, 0.125305, 0.1634, 0.133319, 0.139365, 0.426132]"
N#CC(C(=O)c1cc2cc(F)ccc2o1)c1nnc2n1CCCCC2,"[-0.480777, 0.365111, -0.20827, 0.44925, -0.430567, 0.0883, -0.21752, 0.038216, -0.255866, 0.284894, -0.16887, -0.198467, -0.154188, 0.185364, -0.184606, 0.25054, -0.375996, -0.408549, 0.311793, -0.093898, -0.018057, -0.145241, -0.130123, -0.109025, -0.210298, 0.231387, 0.193285, 0.169973, 0.152358, 0.156494, 0.096492, 0.096492, 0.093406, 0.093406, 0.075904, 0.075904, 0.070763, 0.070763, 0.120109, 0.120109]"
S(=O)(=O)(N)c1sc(N=C(C([O-])=O)CCC([O-])=O)nn1,"[1.266485, -0.63079, -0.623236, -0.814566, -0.087707, 0.116336, 0.322374, -0.350794, 0.256986, 0.635726, -0.748598, -0.756559, -0.178566, -0.262743, 0.734822, -0.819125, -0.851493, -0.317996, -0.177042, 0.422715, 0.410466, 0.112406, 0.110817, 0.123626, 0.106455]"
Cn1c(Cl)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,"[-0.223991, -0.113559, 0.269591, -0.002762, -0.349375, 0.470632, -0.529467, -0.059869, -0.082705, -0.095643, -0.056053, -0.095643, -0.082705, 0.536334, -0.597918, -0.161699, -0.209878, 0.610946, -0.613968, 0.138257, 0.138257, 0.138257, 0.115921, 0.116538, 0.117547, 0.116538, 0.115921, 0.130167, 0.130167, 0.130167]"
CN1CC2CC(c3cc4ccccc4s3)[NH+]3CCCC23C1=O,"[-0.220109, -0.105265, -0.065057, -0.0594, -0.212654, 0.114431, -0.029297, -0.195656, 0.05775, -0.129894, -0.111748, -0.089557, -0.140844, 0.013141, 0.007296, -0.072548, -0.025197, -0.135119, -0.190502, 0.078547, 0.460769, -0.613803, 0.11816, 0.11816, 0.11816, 0.103854, 0.103854, 0.118921, 0.116236, 0.116236, 0.138516, 0.161587, 0.121923, 0.112536, 0.114617, 0.127548, 0.355621, 0.106546, 0.106546, 0.091203, 0.091203, 0.111644, 0.111644]"
CNc1nc2ccccc2nc1N(C)CC1CC[NH2+]C1,"[-0.161782, -0.311919, 0.29268, -0.500167, 0.17453, -0.181381, -0.095714, -0.095714, -0.163398, 0.148672, -0.420694, 0.238162, -0.175805, -0.213112, -0.070897, -0.002841, -0.185714, 0.003431, -0.199824, -0.034309, 0.101614, 0.101614, 0.101614, 0.295147, 0.118657, 0.111549, 0.111549, 0.118657, 0.104529, 0.104529, 0.104529, 0.07641, 0.07641, 0.068901, 0.097261, 0.097261, 0.099248, 0.099248, 0.376929, 0.376929, 0.106605, 0.106605]"
Cc1ccc(C(=O)N2CCC(C3=CC[NH+](CCO)CC3)CC2)cc1F,"[-0.36075, 0.049564, -0.126913, -0.140582, -0.022438, 0.501966, -0.692596, -0.131953, -0.020231, -0.180408, 0.007811, 0.072169, -0.216133, -0.026986, -0.010147, -0.088399, 0.101026, -0.601302, -0.031417, -0.193912, -0.180408, -0.020231, -0.255782, 0.238325, -0.152914, 0.12398, 0.12398, 0.12398, 0.122736, 0.119721, 0.080408, 0.080408, 0.088725, 0.088725, 0.061493, 0.129652, 0.122883, 0.122883, 0.311356, 0.118981, 0.118981, 0.073058, 0.073058, 0.443898, 0.115622, 0.115622, 0.111232, 0.111232, 0.088725, 0.088725, 0.080408, 0.080408, 0.16176]"
CCC(C)NC(=O)c1c(C)nn(-c2ccc(C)cc2)c1-n1cccc1,"[-0.321475, -0.135087, 0.222162, -0.394278, -0.427798, 0.592701, -0.69418, -0.309374, 0.269486, -0.39279, -0.449358, 0.081435, 0.115353, -0.157651, -0.136909, 0.167533, -0.380031, -0.147473, -0.150458, 0.20786, -0.019534, -0.077182, -0.202999, -0.195222, -0.078673, 0.101102, 0.101102, 0.101102, 0.078029, 0.078029, 0.053519, 0.116291, 0.116291, 0.116291, 0.327904, 0.139718, 0.139718, 0.139718, 0.134489, 0.119098, 0.122488, 0.122488, 0.122488, 0.119098, 0.134489, 0.126247, 0.138997, 0.138997, 0.126247]"
CCOC(=O)C(CC(=O)[O-])=C(C)c1cccc(OC)c1,"[-0.368166, 0.127895, -0.314422, 0.621828, -0.611253, -0.122261, -0.28888, 0.749359, -0.824031, -0.842518, 0.100346, -0.360682, 0.081934, -0.184829, -0.061107, -0.249403, 0.270422, -0.25246, -0.126324, -0.270112, 0.119168, 0.119168, 0.119168, 0.073234, 0.073234, 0.121357, 0.121357, 0.126259, 0.126259, 0.126259, 0.1117, 0.109153, 0.127059, 0.105047, 0.105047, 0.105047, 0.136146]"
CN(C)S(=O)(=O)N(C)C(CCO)c1ccccc1,"[-0.216325, -0.23798, -0.215807, 1.195531, -0.624069, -0.635384, -0.284537, -0.206566, 0.088525, -0.23031, 0.148159, -0.640279, 0.049107, -0.138179, -0.092079, -0.106616, -0.087534, -0.142807, 0.117573, 0.100953, 0.132572, 0.131895, 0.101798, 0.105814, 0.118143, 0.106555, 0.125181, 0.076526, 0.092663, 0.095545, 0.053927, 0.040787, 0.436277, 0.109429, 0.107861, 0.108379, 0.103885, 0.111385]"
NC1=[NH+]c2c(ncn2COC(CO)CO)C(O)N1,"[-0.670264, 0.638561, -0.431133, 0.213568, -0.055988, -0.49721, 0.101486, -0.086634, 0.132692, -0.310058, 0.09933, 0.055094, -0.555739, 0.055094, -0.555739, 0.373634, -0.630254, -0.478298, 0.417432, 0.417432, 0.390314, 0.159482, 0.113963, 0.113963, 0.0749, 0.073656, 0.073656, 0.362515, 0.073656, 0.073656, 0.362515, 0.085761, 0.400685, 0.408269]"
CC(C#N)Cn1cc(N2CCC(C)CC2)ccc1=O,"[-0.357944, 0.028552, 0.35236, -0.539894, -0.068064, -0.056434, -0.081397, 0.089759, -0.229856, -0.028542, -0.184325, 0.0879, -0.363486, -0.184325, -0.028542, -0.080242, -0.260368, 0.505673, -0.719745, 0.126062, 0.126062, 0.126062, 0.128404, 0.11854, 0.11854, 0.135961, 0.066696, 0.066696, 0.081499, 0.081499, 0.045853, 0.102171, 0.102171, 0.102171, 0.081499, 0.081499, 0.066696, 0.066696, 0.143016, 0.151133]"
ClCc1nnc2n1c1c(cccc1)c(=O)n2Cc1ccccc1,"[-0.163487, -0.137249, 0.300651, -0.373763, -0.394865, 0.371863, -0.119455, 0.196117, -0.136788, -0.06097, -0.102695, -0.03769, -0.179133, 0.504556, -0.582974, -0.162136, -0.048944, 0.068129, -0.1404, -0.093566, -0.103747, -0.093566, -0.1404, 0.171456, 0.171456, 0.123567, 0.127752, 0.129119, 0.152275, 0.110645, 0.110645, 0.103425, 0.109297, 0.108156, 0.109297, 0.103425]"
Cc1ccnc(Cl)c1NCc1cccc(F)c1[O-],"[-0.368246, 0.146602, -0.208826, 0.104375, -0.450671, 0.216245, -0.125765, 0.064721, -0.416537, 0.021463, -0.083485, -0.17554, -0.201412, -0.246065, 0.126215, -0.174748, 0.224301, -0.805823, 0.1279, 0.1279, 0.1279, 0.133194, 0.096909, 0.276078, 0.061322, 0.061322, 0.096253, 0.107478, 0.136943]"
S(C(c1ccncc1)(c1ccccc1)c1ccccc1)CC[NH3+],"[-0.149392, 0.033965, 0.115422, -0.182763, 0.11635, -0.438261, 0.120252, -0.184553, 0.047316, -0.142447, -0.086122, -0.101247, -0.087614, -0.133576, 0.040745, -0.131831, -0.088502, -0.10537, -0.08819, -0.139837, -0.183659, 0.060278, -0.440625, 0.132606, 0.095792, 0.094256, 0.129051, 0.095718, 0.108809, 0.107397, 0.107507, 0.112112, 0.108906, 0.105312, 0.10587, 0.108906, 0.104425, 0.108632, 0.149406, 0.084927, 0.101963, 0.387179, 0.402733, 0.398157]"
CC(C)CC(O)(CC(C)C)c1cnn(C(=O)N2CCCC2)n1,"[-0.364634, 0.139407, -0.364634, -0.25435, 0.318875, -0.574556, -0.25435, 0.139407, -0.364634, -0.364634, 0.099252, -0.05436, -0.252206, 0.154018, 0.558565, -0.67918, -0.133034, -0.014373, -0.136573, -0.136573, -0.014373, -0.357611, 0.101121, 0.101121, 0.101121, 0.043698, 0.101121, 0.101121, 0.101121, 0.092599, 0.092599, 0.411755, 0.092599, 0.092599, 0.043698, 0.101121, 0.101121, 0.101121, 0.101121, 0.101121, 0.101121, 0.166149, 0.078741, 0.078741, 0.086609, 0.086609, 0.086609, 0.086609, 0.078741, 0.078741]"
CC([NH3+])c1oc2c(Cl)cc(Cl)cc2c1C1CC1,"[-0.398643, 0.185171, -0.46038, 0.105465, -0.192009, 0.125091, 0.077638, -0.086245, -0.23116, 0.16161, -0.13585, -0.198377, 0.002632, -0.071991, -0.016339, -0.227018, -0.227018, 0.134208, 0.134208, 0.134208, 0.119245, 0.398729, 0.398729, 0.398729, 0.161965, 0.140325, 0.094143, 0.118234, 0.118234, 0.118234, 0.118234]"
COc1cc(C)cc2c1NC(=O)C2[NH+]1CC[NH2+]CC1,"[-0.134251, -0.208151, 0.180089, -0.292347, 0.178211, -0.373212, -0.224732, -0.033422, 0.063551, -0.369868, 0.554099, -0.609661, -0.059144, 0.032373, -0.094601, -0.038033, -0.189869, -0.038033, -0.094601, 0.108291, 0.108291, 0.108291, 0.136353, 0.120487, 0.120487, 0.120487, 0.137227, 0.382815, 0.178066, 0.334083, 0.147556, 0.147556, 0.139491, 0.139491, 0.374269, 0.374269, 0.139491, 0.139491, 0.147556, 0.147556]"
O=C1C=C(C)c2c(cccc2)C1(C1=NC(C)(C)CO1)C,"[-0.57651, 0.469557, -0.325499, 0.227776, -0.390886, -0.01972, 0.045348, -0.136864, -0.069245, -0.098312, -0.114651, -0.045086, 0.411699, -0.582055, 0.339218, -0.41078, -0.409131, -0.011664, -0.2939, -0.356081, 0.145038, 0.143587, 0.136293, 0.141289, 0.118319, 0.116775, 0.114693, 0.118662, 0.127425, 0.120667, 0.122862, 0.120966, 0.127416, 0.121698, 0.093559, 0.09387, 0.12318, 0.124042, 0.136444]"
Cc1nc(C)nc(Cc2ccc(Br)cc2)n1,"[-0.453641, 0.557442, -0.562465, 0.557442, -0.453641, -0.5463, 0.503439, -0.279994, 0.118153, -0.12872, -0.137774, 0.110401, -0.152687, -0.137774, -0.12872, -0.5463, 0.153963, 0.153963, 0.153963, 0.153963, 0.153963, 0.153963, 0.128164, 0.128164, 0.118114, 0.1324, 0.1324, 0.118114]"
[NH3+]Cc1nccnc1Sc1nnnn1C1CCCC1,"[-0.409494, -0.026282, 0.162728, -0.320147, 0.085099, 0.075829, -0.294651, 0.115725, -0.026544, 0.176749, -0.284721, -0.11596, -0.125633, 0.080544, 0.118106, -0.175146, -0.118836, -0.118836, -0.175146, 0.374312, 0.374312, 0.374312, 0.129918, 0.129918, 0.126833, 0.135441, 0.069654, 0.092062, 0.092062, 0.073417, 0.073417, 0.073417, 0.073417, 0.092062, 0.092062]"
O=C1NC2(CCN(C(=O)[O-])CC2)Oc2ccccc21,"[-0.699021, 0.590051, -0.507943, 0.445759, -0.263018, 0.005612, -0.239403, 0.778423, -0.884832, -0.888745, 0.017556, -0.281062, -0.319863, 0.276743, -0.218309, -0.045079, -0.132825, -0.064136, -0.190237, 0.37832, 0.119515, 0.119515, 0.067895, 0.067895, 0.067895, 0.067895, 0.119515, 0.119515, 0.144538, 0.117569, 0.115174, 0.115087]"
[O-]C(=O)/C=C(/C=C/C=C(/COc1c(C)c(C)cc(C)c1)C)C,"[-0.82792, 0.761298, -0.841213, -0.371274, 0.170904, -0.183919, -0.083665, -0.213729, 0.129122, 0.01851, -0.222404, 0.200951, -0.031889, -0.344737, 0.117097, -0.36211, -0.28404, 0.177945, -0.36591, -0.335882, -0.367171, -0.366671, 0.146342, 0.109139, 0.100244, 0.1103, 0.078203, 0.076482, 0.112113, 0.112277, 0.112866, 0.117653, 0.115341, 0.114778, 0.111493, 0.115443, 0.116053, 0.11844, 0.124351, 0.122104, 0.121931, 0.123568, 0.120434, 0.123353, 0.1238]"
Cc1cc(C)c(S(=O)(=O)n2nc(C)c(C)c2C)c(C)c1,"[-0.386348, 0.220328, -0.232399, 0.202548, -0.391458, -0.275971, 1.169641, -0.579005, -0.579005, -0.117458, -0.445087, 0.220033, -0.38454, -0.056279, -0.332903, 0.16796, -0.386431, 0.202548, -0.391458, -0.232399, 0.130349, 0.130349, 0.130349, 0.132799, 0.129975, 0.129975, 0.129975, 0.133971, 0.133971, 0.133971, 0.119869, 0.119869, 0.119869, 0.136557, 0.136557, 0.136557, 0.129975, 0.129975, 0.129975, 0.132799]"
Oc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,"[-0.525831, 0.600207, -0.563573, 0.159695, 0.081216, 0.256368, -0.376529, 0.112121, -0.153756, 0.7651, -0.248735, -0.248735, -0.248735, -0.075797, 0.05243, -0.053876, -0.520854, 0.498128, 0.172303, 0.136326, 0.182528]"
CCCCC(C)(C)NC(=O)n1nc(C)n(N)c1=O,"[-0.328905, -0.070458, -0.117708, -0.209473, 0.375693, -0.417361, -0.417361, -0.47414, 0.674495, -0.649724, -0.137749, -0.410318, 0.358967, -0.425547, -0.035675, -0.566129, 0.560472, -0.637175, 0.096736, 0.096736, 0.096736, 0.062209, 0.062209, 0.070491, 0.070491, 0.088116, 0.088116, 0.119719, 0.119719, 0.119719, 0.119719, 0.119719, 0.119719, 0.331745, 0.156891, 0.156891, 0.156891, 0.337763, 0.337763]"
O=C(NCc1ncccc1)C(=O)/C=C/c1ccccc1,"[-0.617322, 0.46407, -0.358109, -0.039818, 0.24423, -0.454799, 0.105427, -0.150752, -0.026176, -0.183459, 0.384486, -0.519739, -0.259632, 0.008529, 0.071912, -0.121443, -0.097589, -0.083609, -0.094873, -0.130706, 0.356957, 0.096887, 0.106299, 0.091056, 0.126302, 0.121761, 0.124423, 0.13878, 0.11727, 0.116697, 0.114836, 0.113253, 0.113698, 0.121154]"
CSc1nc(Cl)cc(SC2CCC[NH2+]C2)n1,"[-0.343924, -0.036824, 0.371015, -0.456316, 0.359594, -0.103747, -0.311172, 0.284172, -0.091026, 0.008959, -0.16577, -0.151389, 0.000673, -0.172733, -0.035716, -0.425307, 0.147814, 0.147814, 0.147814, 0.186018, 0.091543, 0.096114, 0.096114, 0.090743, 0.090743, 0.100705, 0.100705, 0.365627, 0.365627, 0.121066, 0.121066]"
O=C1C2=C(C(=O)[C@@H](C)[C@@H]3[C@H]4C(C)(C)[C@H]4CCC(=C)[C@@H]23)C[C@]1(O)C,"[-0.476185, 0.371795, -0.029026, 0.000311, 0.462072, -0.519808, -0.080954, -0.341594, -0.030716, -0.13542, 0.175911, -0.370446, -0.379713, -0.108053, -0.108557, -0.173634, 0.145329, -0.397351, -0.068905, -0.259854, 0.304232, -0.630558, -0.431173, 0.107479, 0.111846, 0.111846, 0.111846, 0.066352, 0.086851, 0.108458, 0.108458, 0.108458, 0.108458, 0.108458, 0.108458, 0.076506, 0.071368, 0.071368, 0.081188, 0.081188, 0.134574, 0.134574, 0.098458, 0.123822, 0.123822, 0.437124, 0.133781, 0.133781, 0.133781]"
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]"
N#Cc1ccc2c(c1)OC(=O)C(C(N)=O)C2c1ccncc1,"[-0.511736, 0.326972, 0.053207, -0.120549, -0.102233, -0.000606, 0.220574, -0.209261, -0.257339, 0.65681, -0.570489, -0.298543, 0.654621, -0.679453, -0.673194, -0.036598, 0.125091, -0.189748, 0.116375, -0.438876, 0.116375, -0.189748, 0.145331, 0.128207, 0.179378, 0.193889, 0.391504, 0.391504, 0.111558, 0.139995, 0.093493, 0.093493, 0.139995]"
BrCC([NH2+]CC(O)Cn1c([N+]([O-])=O)ncc1)(C)C,"[-0.155211, -0.187502, 0.352114, -0.266564, -0.066019, 0.20655, -0.587199, -0.12793, 0.046098, 0.204139, 0.558019, -0.402367, -0.437782, -0.457989, 0.029534, -0.05754, -0.429912, -0.434374, 0.151583, 0.158982, 0.340037, 0.344531, 0.140264, 0.128316, 0.085812, 0.430444, 0.120467, 0.12742, 0.147857, 0.180927, 0.146624, 0.145429, 0.147983, 0.131781, 0.139953, 0.145524]"
CC(=O)NC1C(=O)N(C)c2c1cccc2C(F)(F)F,"[-0.49535, 0.664253, -0.704117, -0.415666, 0.018939, 0.499206, -0.588641, -0.103984, -0.21968, 0.147239, -0.028449, -0.089893, -0.108874, -0.085892, -0.222264, 0.774641, -0.258192, -0.250968, -0.258706, 0.160841, 0.160841, 0.160841, 0.355692, 0.135092, 0.124732, 0.124732, 0.124732, 0.13061, 0.120405, 0.127879]"
N#CC1(Nc2ccccc2Br)C(=O)Nc2ccccc21,"[-0.440852, 0.279706, 0.101204, -0.405665, 0.19988, -0.200009, -0.07081, -0.117191, -0.129957, 0.005503, -0.103593, 0.536552, -0.567338, -0.375788, 0.200329, -0.193172, -0.069409, -0.12077, -0.096667, -0.081347, 0.253347, 0.12877, 0.115198, 0.115583, 0.131638, 0.400659, 0.145101, 0.116834, 0.114308, 0.127955]"
S=C1Nc2c(cc(O)cc2)N(C(=O)OC(C)C)[C@H]1CSC,"[-0.694514, 0.319301, -0.247388, 0.091492, 0.146082, -0.31228, 0.35151, -0.554843, -0.256119, -0.141658, -0.22915, 0.698338, -0.637468, -0.317839, 0.311539, -0.412054, -0.402938, 0.05859, -0.201628, -0.118534, -0.348221, 0.377128, 0.150798, 0.471556, 0.150047, 0.151278, 0.048252, 0.128501, 0.133533, 0.12003, 0.124519, 0.125591, 0.127801, 0.100594, 0.13845, 0.133556, 0.132134, 0.155043, 0.128969]"
CCC(CC)N(C)c1ccc(S(N)(=O)=O)cc1N,"[-0.323711, -0.131198, 0.110038, -0.131198, -0.323711, -0.195473, -0.213044, 0.089559, -0.157271, -0.115889, -0.133482, 1.28815, -0.839233, -0.682696, -0.682696, -0.208743, 0.229068, -0.694902, 0.100692, 0.100692, 0.100692, 0.073294, 0.073294, 0.046416, 0.073294, 0.073294, 0.100692, 0.100692, 0.100692, 0.098098, 0.098098, 0.098098, 0.125396, 0.121358, 0.405838, 0.405838, 0.140561, 0.339699, 0.339699]"
[NH3+]CC1(c2ccccc2Br)CCCNC1=O,"[-0.421962, -0.000323, -0.022826, -1.6e-05, -0.125789, -0.091384, -0.075102, -0.142094, 0.059274, -0.10018, -0.190654, -0.148856, 0.042717, -0.415095, 0.537547, -0.658931, 0.39054, 0.39054, 0.39054, 0.103493, 0.103493, 0.127232, 0.115758, 0.122313, 0.126989, 0.109136, 0.109136, 0.088212, 0.088212, 0.066798, 0.066798, 0.354483]"
CCC(C)Nc1c(Cl)c(=O)n2n(c1=O)CC=CC2,"[-0.324442, -0.142083, 0.197809, -0.385272, -0.294643, 0.115838, -0.1423, -0.048053, 0.437945, -0.658153, -0.091317, -0.043844, 0.419312, -0.601909, -0.024745, -0.138773, -0.137865, -0.027147, 0.102166, 0.102166, 0.102166, 0.077127, 0.077127, 0.053676, 0.121146, 0.121146, 0.121146, 0.331233, 0.106613, 0.106613, 0.130374, 0.130374, 0.103285, 0.103285]"
OC1c2ccccc2OC2([NH+]3CCCC3)CCCCC12,"[-0.605238, 0.232804, -0.100032, -0.10904, -0.126716, -0.081414, -0.215903, 0.224717, -0.309523, 0.359443, -0.098985, -0.027158, -0.133294, -0.133294, -0.027158, -0.244948, -0.118088, -0.128879, -0.143911, -0.172965, 0.437816, 0.063835, 0.109479, 0.105078, 0.110453, 0.13898, 0.344518, 0.111786, 0.111786, 0.089273, 0.089273, 0.089273, 0.089273, 0.111786, 0.111786, 0.121236, 0.121236, 0.077692, 0.077692, 0.076157, 0.076157, 0.085307, 0.085307, 0.124405]"
O=[N+]([O-])c1c2c(ccc1)[C@H]1[C@@H]([C@@H](C(=O)OCC)N2)Cc2c1cccc2,"[-0.477761, 0.603014, -0.443642, -0.048527, 0.192438, -0.009199, -0.086506, -0.116893, -0.118763, -0.050426, -0.025698, 0.014995, 0.588213, -0.580092, -0.265631, 0.119915, -0.360466, -0.368547, -0.205048, 0.071006, 0.024378, -0.142682, -0.112589, -0.107584, -0.151501, 0.115734, 0.124142, 0.130025, 0.091114, 0.076931, 0.099886, 0.072934, 0.072934, 0.118847, 0.118847, 0.118847, 0.287435, 0.095722, 0.095722, 0.112983, 0.106334, 0.106391, 0.112769]"
N#CCc1ccc(S(=O)(=O)N2CCOCC2c2ccccc2)cc1,"[-0.560539, 0.397987, -0.2407, 0.143883, -0.139145, -0.060739, -0.120898, 1.141586, -0.626643, -0.626643, -0.336534, -0.049061, 0.062482, -0.334949, 0.017973, 0.063088, 0.045987, -0.143141, -0.094072, -0.10856, -0.094072, -0.143141, -0.060739, -0.139145, 0.180434, 0.180434, 0.142044, 0.126267, 0.088235, 0.088235, 0.072976, 0.072976, 0.079391, 0.079391, 0.095692, 0.104551, 0.107868, 0.106503, 0.107868, 0.104551, 0.126267, 0.142044]"
O=C1N(Nc2nc(CC)c(CO)cn2)C(=O)C=C1C,"[-0.514276, 0.481846, -0.150353, -0.332547, 0.509751, -0.520059, 0.292763, -0.152777, -0.310195, -0.099258, 0.109794, -0.610399, 0.130335, -0.484586, 0.544587, -0.502714, -0.28689, 0.110196, -0.364122, 0.336145, 0.093355, 0.098512, 0.10391, 0.107418, 0.112593, 0.064726, 0.06595, 0.442954, 0.095889, 0.194063, 0.145979, 0.141793, 0.145615]"
s1nc(OCCCCCC)c(C2=C(C)CC[NH+](C)C2)n1,"[0.316789, -0.52246, 0.358649, -0.213735, 0.068848, -0.158862, -0.117043, -0.129512, -0.07158, -0.328212, 0.149937, -0.089944, 0.140108, -0.380151, -0.20698, -0.038277, 0.060467, -0.249873, -0.063326, -0.405166, 0.073712, 0.077534, 0.083767, 0.084854, 0.069525, 0.068893, 0.069404, 0.062996, 0.057404, 0.060241, 0.096503, 0.097326, 0.096028, 0.126924, 0.124297, 0.128672, 0.10647, 0.131214, 0.115862, 0.118708, 0.34662, 0.138809, 0.147247, 0.144492, 0.131955, 0.120863]"
P([O-])([O-])(=O)C(O)c1c2[nH]c(=O)c(=O)[nH]c2cc([N+]([O-])=O)c1,"[1.238544, -0.860419, -0.86031, -0.83592, -0.017526, -0.544332, 0.033036, 0.117579, -0.345386, 0.406381, -0.521919, 0.427239, -0.538756, -0.368429, 0.134037, -0.285019, 0.053731, 0.570039, -0.424323, -0.469403, -0.155392, 0.043619, 0.358271, 0.314437, 0.293231, 0.100637, 0.136351]"
CCCCNC(=O)Nc1ccccc1CC(N)=O,"[-0.327727, -0.072934, -0.152746, 0.05002, -0.471532, 0.693829, -0.714912, -0.496656, 0.184265, -0.193979, -0.093531, -0.112219, -0.149777, 0.034624, -0.308791, 0.674265, -0.695849, -0.74733, 0.097532, 0.097532, 0.097532, 0.065049, 0.065049, 0.076856, 0.076856, 0.057348, 0.057348, 0.351174, 0.36039, 0.130925, 0.107673, 0.109923, 0.108818, 0.127314, 0.127314, 0.393174, 0.393174]"
Cn1c(=O)c2c(n3nnnc13)-c1ccccc1CC21CCCC1,"[-0.208484, -0.09989, 0.492371, -0.555819, -0.183264, 0.160743, 0.028069, -0.132886, -0.086095, -0.414892, 0.361481, -0.02527, -0.109623, -0.104331, -0.066875, -0.156024, 0.100589, -0.233663, 0.156236, -0.182902, -0.115712, -0.115712, -0.182902, 0.134468, 0.134468, 0.134468, 0.104764, 0.118051, 0.114097, 0.123992, 0.108135, 0.108135, 0.080845, 0.080845, 0.067724, 0.067724, 0.067724, 0.067724, 0.080845, 0.080845]"
CC(=O)OCCc1c(C)nc2c(C#N)cnn2c1Cl,"[-0.512164, 0.726494, -0.640519, -0.298407, 0.048835, -0.163929, -0.068506, 0.346938, -0.415033, -0.453091, 0.289135, -0.168215, 0.360643, -0.54103, 0.052505, -0.34755, 0.089007, 0.181788, -0.004442, 0.16765, 0.16765, 0.16765, 0.079582, 0.079582, 0.116641, 0.116641, 0.148532, 0.148532, 0.148532, 0.176548]"
[NH3+]CC1(c2ccccc2)Cc2cc(F)cc(F)c2C1,"[-0.417895, -0.019684, 0.097678, 0.046644, -0.149062, -0.092011, -0.108936, -0.093808, -0.149679, -0.240399, 0.127299, -0.316714, 0.328019, -0.166218, -0.38675, 0.28099, -0.150913, -0.093292, -0.205304, 0.387392, 0.387392, 0.387392, 0.107974, 0.107974, 0.110481, 0.106099, 0.106658, 0.106099, 0.110481, 0.118138, 0.118138, 0.158345, 0.184901, 0.106287, 0.106287]"
COC(=O)C1CCCC1NC(=O)Nc1cccc2ccc(C)nc12,"[-0.127549, -0.263866, 0.633842, -0.601512, -0.178912, -0.129877, -0.111586, -0.188662, 0.171761, -0.492369, 0.703003, -0.690295, -0.444613, 0.1774, -0.202758, -0.082151, -0.170186, 0.02995, -0.071991, -0.202589, 0.339666, -0.411527, -0.453062, 0.119232, 0.112144, 0.112144, 0.112144, 0.119896, 0.081172, 0.081172, 0.072259, 0.072259, 0.084649, 0.084649, 0.045701, 0.347303, 0.320446, 0.124523, 0.113681, 0.112307, 0.126818, 0.131071, 0.131438, 0.131438, 0.131438]"
COc1cccc(C(=O)NCc2coc(-c3cccs3)n2)c1OC,"[-0.133464, -0.199257, 0.155999, -0.211889, -0.082251, -0.131999, -0.142002, 0.571937, -0.69239, -0.385232, -0.002115, 0.134729, -0.051877, -0.171861, 0.376677, -0.104935, -0.114123, -0.115917, -0.174549, 0.098466, -0.520922, 0.125932, -0.226269, -0.130391, 0.108389, 0.108389, 0.108389, 0.135714, 0.11772, 0.113048, 0.325688, 0.098426, 0.098426, 0.164623, 0.135969, 0.139488, 0.174463, 0.099657, 0.099657, 0.099657]"
O=C1O[C@H]2[C@]3(C)C(=O)CC[C@@]3(O)[C@@H](COC(=O)CC)CC[C@H]2C1=C,"[-0.624757, 0.606559, -0.316957, 0.145435, -0.049585, -0.362569, 0.503463, -0.550682, -0.269303, -0.228908, 0.284292, -0.62364, -0.090257, 0.038756, -0.302832, 0.666356, -0.619691, -0.243108, -0.306467, -0.147144, -0.140104, -0.068874, -0.04156, -0.245532, 0.065461, 0.130769, 0.130769, 0.130769, 0.138667, 0.138667, 0.109936, 0.109936, 0.44921, 0.084126, 0.081672, 0.081672, 0.130375, 0.130375, 0.106835, 0.106835, 0.106835, 0.08077, 0.08077, 0.085891, 0.085891, 0.097961, 0.161459, 0.161459]"
NC(=O)C([NH3+])c1ncc2c(Br)ccn2n1,"[-0.659665, 0.604009, -0.660899, -0.012621, -0.429927, 0.30091, -0.400692, 0.120834, -0.009246, -0.002641, -0.07572, -0.194495, -0.076992, 0.218348, -0.321641, 0.387665, 0.387665, 0.177806, 0.390684, 0.390684, 0.390684, 0.137657, 0.168496, 0.169098]"
CC(C)(C)OC(=O)C1CCC[NH+](C(C(=O)[O-])c2ccsc2)C1[NH3+],"[-0.435218, 0.454483, -0.435218, -0.435218, -0.326924, 0.626389, -0.54253, -0.212585, -0.142841, -0.146202, -0.040561, -0.075983, -0.066943, 0.669898, -0.727829, -0.78234, 0.041036, -0.164793, -0.192267, 0.12707, -0.245119, 0.24354, -0.492268, 0.128526, 0.128526, 0.128526, 0.128526, 0.128526, 0.128526, 0.128526, 0.128526, 0.128526, 0.163395, 0.100855, 0.100855, 0.107561, 0.107561, 0.125301, 0.125301, 0.324117, 0.162322, 0.149031, 0.167974, 0.181783, 0.136221, 0.397804, 0.397804, 0.397804]"
CC(C)(C)OC(=O)N1CC(F)(F)CC1C(N)=O,"[-0.431982, 0.456288, -0.431982, -0.431982, -0.346993, 0.703899, -0.657542, -0.246695, -0.180442, 0.575899, -0.249016, -0.249016, -0.331295, 0.0136, 0.593506, -0.692932, -0.678912, 0.126767, 0.126767, 0.126767, 0.126767, 0.126767, 0.126767, 0.126767, 0.126767, 0.126767, 0.121042, 0.121042, 0.151021, 0.151021, 0.109938, 0.395313, 0.395313]"
S1(=O)(=O)N=C(c2ccc(C)cc2)C=C(C(=O)N2CCCCC2)N1C,"[1.262587, -0.598388, -0.590464, -0.572638, 0.361182, 0.000526, -0.112527, -0.159496, 0.17432, -0.384252, -0.155708, -0.112301, -0.373065, 0.16368, 0.462996, -0.636441, -0.139851, -0.012824, -0.139938, -0.122666, -0.145151, -0.025586, -0.184736, -0.227604, 0.118461, 0.117863, 0.124445, 0.125405, 0.122035, 0.121128, 0.118245, 0.166773, 0.089272, 0.082354, 0.089073, 0.079268, 0.072586, 0.07351, 0.081509, 0.095607, 0.086115, 0.081087, 0.147882, 0.143214, 0.132512]"
O=C(N1CCCCC1)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.678705, 0.4978, -0.125346, -0.024868, -0.143934, -0.122223, -0.143934, -0.024868, -0.129865, 0.332516, -0.507864, -0.053093, 0.076876, -0.27076, 0.216853, -0.558561, 0.227721, -0.549489, -0.231603, -0.142659, 0.08159, 0.08159, 0.085636, 0.085636, 0.071482, 0.071482, 0.085636, 0.085636, 0.08159, 0.08159, 0.158902, 0.15405, 0.481836, 0.481843, 0.150327, 0.117179]"
O=c1n([C@@H]2O[C@H](CO)c3c2cccc3)cc(C)c(=O)[nH]1,"[-0.676304, 0.673506, -0.191837, 0.258353, -0.384655, 0.142241, 0.070141, -0.633391, -0.001778, -0.043033, -0.106268, -0.095044, -0.08632, -0.130225, 0.027922, -0.072166, -0.34527, 0.573283, -0.645915, -0.467146, 0.08765, 0.079791, 0.068098, 0.068098, 0.443508, 0.124623, 0.111521, 0.114122, 0.128348, 0.129212, 0.126318, 0.126318, 0.126318, 0.399982]"
CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-],"[-0.375155, 0.178549, -0.375155, -0.269128, 0.060764, -0.239535, 0.103396, -0.372151, 0.037254, -0.354812, -0.149414, 0.713941, -0.847839, -0.830806, -0.156786, 0.702217, -0.798809, -0.86361, 0.115727, 0.115727, 0.115727, 0.115727, 0.115727, 0.115727, 0.097389, 0.059732, 0.103656, 0.113762, 0.113762, 0.113762, 0.05993, 0.107477, 0.107477, 0.107477, 0.080816, 0.077479]"
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]"
Cn1c(C(=O)NCC[NH3+])cc(Br)c1Br,"[-0.227374, 0.066513, -0.024181, 0.532664, -0.702049, -0.393376, -0.015124, 0.022233, -0.438758, -0.230975, -0.022114, -0.082378, 0.058026, -0.046606, 0.128114, 0.128114, 0.128114, 0.364609, 0.089173, 0.089173, 0.106588, 0.106588, 0.399352, 0.399352, 0.399352, 0.164967]"
CCc1noc(C)c1CNc1ccn(-c2ncccc2Cl)n1,"[-0.316018, -0.125688, 0.207802, -0.388594, -0.095577, 0.279382, -0.410321, -0.174187, 0.031173, -0.427758, 0.35351, -0.326203, -0.026397, 0.077767, 0.249084, -0.42648, 0.111787, -0.125344, -0.083097, 0.041918, -0.081013, -0.527739, 0.111825, 0.102706, 0.109108, 0.105037, 0.101098, 0.147868, 0.153142, 0.150603, 0.069399, 0.090734, 0.320463, 0.162498, 0.154172, 0.109258, 0.141282, 0.152799]"
Cc1oc(C)c(C(=O)NCC(c2cccs2)[NH+]2CCCC2)c1C,"[-0.395135, 0.198987, -0.238169, 0.270258, -0.400701, -0.284965, 0.609696, -0.688764, -0.386426, -0.022902, 0.046233, -0.057114, -0.151627, -0.112442, -0.178988, 0.085154, -0.03138, -0.03803, -0.134263, -0.134263, -0.03803, -0.012528, -0.33393, 0.133106, 0.133106, 0.133106, 0.132768, 0.132768, 0.132768, 0.346113, 0.100364, 0.100364, 0.142968, 0.139865, 0.132647, 0.162902, 0.327911, 0.116197, 0.116197, 0.089051, 0.089051, 0.089051, 0.089051, 0.116197, 0.116197, 0.119193, 0.119193, 0.119193]"
Cn1cccc1-c1nnc(C2(c3ccccc3Cl)CCOCC2)o1,"[-0.230541, 0.098048, -0.066873, -0.211483, -0.191066, -0.023142, 0.338253, -0.377795, -0.385906, 0.33652, 0.050875, -0.009828, -0.12324, -0.097864, -0.077811, -0.153644, 0.097855, -0.094376, -0.218061, 0.073737, -0.355561, 0.073737, -0.218061, -0.214248, 0.122433, 0.122433, 0.122433, 0.138344, 0.139186, 0.146303, 0.117082, 0.115199, 0.119238, 0.132796, 0.10657, 0.10657, 0.069687, 0.069687, 0.069687, 0.069687, 0.10657, 0.10657]"
Cc1ccc(N2CCN(CC(=O)NCC3=NCC(C)(C)O3)C2=O)cc1,"[-0.373636, 0.140206, -0.146468, -0.188627, 0.187747, -0.202008, -0.0333, -0.036154, -0.224204, -0.1577, 0.58806, -0.670769, -0.389268, -0.085606, 0.447508, -0.554883, -0.060944, 0.382488, -0.430765, -0.430066, -0.341461, 0.596301, -0.653505, -0.201432, -0.149465, 0.116518, 0.116185, 0.116727, 0.111837, 0.117055, 0.096802, 0.095311, 0.083061, 0.090842, 0.130322, 0.12682, 0.322315, 0.130452, 0.127066, 0.098045, 0.09778, 0.128178, 0.133775, 0.127065, 0.128271, 0.126837, 0.133141, 0.120957, 0.112588]"
CC1(C)CC(C)(c2ccc(O)cc2O)NC(=O)N1,"[-0.412633, 0.373698, -0.412633, -0.286183, 0.331072, -0.412459, -0.141922, -0.091177, -0.306895, 0.357554, -0.576335, -0.39926, 0.316431, -0.495365, -0.488879, 0.712503, -0.824383, -0.522687, 0.119335, 0.119335, 0.119335, 0.119335, 0.119335, 0.119335, 0.103094, 0.103094, 0.114003, 0.114003, 0.114003, 0.105238, 0.134861, 0.466633, 0.160986, 0.450096, 0.351439, 0.346092]"
O=S(=O)([O-])c1c(O)ccc2[nH]c(-c3ccccc3)nc12,"[-0.765304, 1.336927, -0.765304, -0.740669, -0.354885, 0.353469, -0.567467, -0.230106, -0.130377, 0.123769, -0.328664, 0.326744, -0.002118, -0.119566, -0.095438, -0.091181, -0.095438, -0.119566, -0.542979, 0.169473, 0.412061, 0.140223, 0.144837, 0.374382, 0.116331, 0.112234, 0.11005, 0.112234, 0.116331]"
O=c1c2c(oc(N3C[C@@H](C)OCC3)c1)c1c(cc2)cccc1,"[-0.680887, 0.473866, -0.145279, 0.216205, -0.194892, 0.396874, -0.15622, -0.119753, 0.232586, -0.397891, -0.366286, 0.034586, -0.071784, -0.474845, -0.030395, 0.084744, -0.156059, -0.083174, -0.140559, -0.083092, -0.08847, -0.120717, 0.107078, 0.107078, 0.04179, 0.123842, 0.123842, 0.123842, 0.07934, 0.07934, 0.107359, 0.107359, 0.180369, 0.124521, 0.110981, 0.117231, 0.113431, 0.113021, 0.11102]"
O=c1c(N2CC[NH+](CCc3ccccc3)CC2)ccccc1,"[-0.546572, 0.475845, 0.068228, -0.140087, -0.044658, -0.06843, 0.000168, -0.037878, -0.203063, 0.105732, -0.159033, -0.096308, -0.112709, -0.097297, -0.156335, -0.0606, -0.058096, -0.216242, -0.062885, -0.142253, -0.027264, -0.256454, 0.09384, 0.085103, 0.140298, 0.130464, 0.336112, 0.118175, 0.105488, 0.109686, 0.100099, 0.113055, 0.106312, 0.107006, 0.106962, 0.111603, 0.123703, 0.135707, 0.116162, 0.084441, 0.128306, 0.109238, 0.106024, 0.117324, 0.151083]"
CCC1CN(C(=O)C2COCCN2C(C)=O)CC[NH+]1CC(F)F,"[-0.334436, -0.134943, 0.097263, -0.081556, -0.171267, 0.501167, -0.650772, -0.034202, 0.006924, -0.320132, 0.042683, -0.063344, -0.240695, 0.603768, -0.495338, -0.611413, -0.054821, -0.078867, -0.024773, -0.197243, 0.426004, -0.222259, -0.222259, 0.110571, 0.110571, 0.110571, 0.101766, 0.101766, 0.117026, 0.110267, 0.110267, 0.131175, 0.078757, 0.078757, 0.078986, 0.078986, 0.096154, 0.096154, 0.162514, 0.162514, 0.162514, 0.115052, 0.115052, 0.152587, 0.152587, 0.336902, 0.158166, 0.158166, 0.07268]"
O=C([O-])CCc1nc2ccccn2c1Br,"[-0.872108, 0.754171, -0.819193, -0.273008, -0.151035, 0.185936, -0.602098, 0.309595, -0.199167, -0.063784, -0.1537, 0.005043, -0.000154, -0.020364, -0.044723, 0.112168, 0.112168, 0.09414, 0.09414, 0.149012, 0.121538, 0.134592, 0.126832]"
[O-]C(=O)[C@]([NH3+])([C@@H]1[C@@H](C([O-])=O)C1)CCC1CCCCC1,"[-0.773311, 0.654001, -0.770124, 0.152241, -0.489943, -0.089127, -0.181752, 0.72969, -0.822364, -0.85853, -0.235789, -0.210338, -0.165725, 0.037574, -0.154172, -0.117649, -0.124367, -0.11698, -0.153717, 0.370147, 0.404486, 0.407754, 0.087495, 0.114144, 0.122023, 0.139704, 0.106405, 0.100162, 0.076636, 0.071793, 0.044594, 0.069346, 0.071935, 0.062039, 0.063156, 0.060035, 0.06037, 0.06251, 0.062742, 0.067754, 0.065151]"
[s+]1(O)nc(NCCSCc2nc[nH]c2C)c(N)n1,"[0.953829, -0.570223, -0.624631, 0.346318, -0.282926, 0.044501, -0.171765, -0.17414, -0.176558, 0.0977, -0.60036, 0.153759, -0.276921, 0.167724, -0.385997, 0.448471, -0.547145, -0.657351, 0.510085, 0.370955, 0.092793, 0.090316, 0.114974, 0.12465, 0.12146, 0.119971, 0.122363, 0.372906, 0.135984, 0.133576, 0.123267, 0.402612, 0.419802]"
O=C1CC(C(=O)[O-])C(c2ccoc2Br)N1,"[-0.735968, 0.619728, -0.284094, -0.140157, 0.713842, -0.837346, -0.805249, 0.153301, -0.076333, -0.236348, 0.039452, -0.163497, 0.135391, -0.063199, -0.424386, 0.133605, 0.133605, 0.108877, 0.058006, 0.163061, 0.137606, 0.370103]"
O=C([O-])CSc1nc2ccccc2nc1N1CCOCC1,"[-0.826301, 0.760525, -0.824625, -0.295123, -0.046034, 0.118079, -0.352791, 0.163777, -0.166524, -0.085321, -0.08439, -0.168779, 0.16281, -0.376782, 0.271655, -0.233625, -0.056979, 0.05677, -0.362363, 0.053969, -0.065345, 0.13055, 0.137097, 0.126211, 0.11569, 0.113968, 0.127754, 0.072969, 0.08047, 0.088145, 0.059388, 0.048237, 0.07182, 0.104002, 0.081099]"
CCn1cc(C=C[C@@H](C)c2cn(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,"[-0.357048, 0.024417, -0.113259, 0.042906, -0.142175, -0.138473, -0.125019, 0.07697, -0.362728, -0.170501, 0.046476, -0.140227, 0.032598, -0.357683, 0.664462, -0.686938, -0.467533, 0.567772, -0.657344, 0.573806, -0.658329, -0.464739, 0.654504, -0.680355, 0.118791, 0.118791, 0.118791, 0.094463, 0.094463, 0.155908, 0.111489, 0.11728, 0.068782, 0.112743, 0.112743, 0.112743, 0.159195, 0.094411, 0.094411, 0.118791, 0.118791, 0.118791, 0.397974, 0.39909]"
[NH3+]CC(=O)N1CCc2cc(Br)cc(Cl)c21,"[-0.422494, -0.106259, 0.510656, -0.594106, -0.166691, -0.014239, -0.177486, 0.079424, -0.198738, 0.124319, -0.128858, -0.216353, 0.086488, -0.089058, 0.072136, 0.403334, 0.403334, 0.403334, 0.152389, 0.152389, 0.096688, 0.096688, 0.11498, 0.11498, 0.147492, 0.155648]"
S(=NS(=O)(=O)c1ccc(NC(=O)C)cc1)(CC)CC,"[0.585248, -0.797167, 1.238321, -0.728896, -0.72795, -0.123421, -0.064266, -0.176252, 0.260827, -0.431103, 0.685435, -0.714946, -0.499356, -0.183636, -0.057105, -0.170709, -0.326755, -0.180558, -0.322834, 0.134004, 0.15264, 0.36883, 0.176864, 0.161389, 0.153579, 0.148897, 0.131413, 0.139654, 0.14916, 0.117357, 0.134564, 0.112759, 0.141239, 0.14187, 0.116331, 0.117829, 0.136742]"
COC(=O)CC[NH+]1CCN(c2noc(C(C)(C)C)n2)C(C)C1,"[-0.129267, -0.267496, 0.672224, -0.606578, -0.331359, -0.020069, -0.003295, -0.070293, -0.04785, -0.270244, 0.432715, -0.384368, -0.075048, 0.390441, 0.186093, -0.380722, -0.377846, -0.38733, -0.522925, 0.151956, -0.380895, -0.101667, 0.113423, 0.113423, 0.113423, 0.162246, 0.162246, 0.119187, 0.119187, 0.334583, 0.136948, 0.136948, 0.105073, 0.105073, 0.121572, 0.121572, 0.121572, 0.121572, 0.121572, 0.121572, 0.121572, 0.121572, 0.121572, 0.062548, 0.125035, 0.125035, 0.125035, 0.135133, 0.135133]"
CC(C)(C)OC(=O)C(c1ccccc1Cl)C([NH3+])C(=O)[O-],"[-0.431567, 0.448522, -0.431567, -0.431567, -0.318737, 0.624914, -0.547574, -0.209261, 0.032717, -0.129197, -0.090251, -0.077529, -0.156779, 0.105438, -0.120327, 0.039311, -0.445397, 0.675242, -0.783986, -0.784982, 0.127065, 0.127065, 0.127065, 0.127065, 0.127065, 0.127065, 0.127065, 0.127065, 0.127065, 0.129214, 0.122605, 0.111335, 0.116082, 0.134316, 0.106113, 0.389775, 0.389775, 0.389775]"
CC1CC(C(N)=O)c2ccccc2N1Cc1cc(=O)n2ccccc2n1,"[-0.384322, 0.167852, -0.200757, -0.131169, 0.641896, -0.692235, -0.729153, -0.01333, -0.13994, -0.123522, -0.094571, -0.190286, 0.134481, -0.21977, -0.103544, 0.325312, -0.393697, 0.537643, -0.666603, -0.078815, 0.041592, -0.1485, -0.007374, -0.200513, 0.375395, -0.562225, 0.114929, 0.111603, 0.119061, 0.05897, 0.101559, 0.081172, 0.10424, 0.384178, 0.397382, 0.106954, 0.106929, 0.109197, 0.124721, 0.078818, 0.118385, 0.161884, 0.133937, 0.152228, 0.139672, 0.150338]"
N#CCc1nsc(-c2cccc(Br)c2)n1,"[-0.541978, 0.404357, -0.279412, 0.433778, -0.473324, 0.198962, 0.177309, 0.047117, -0.097828, -0.065766, -0.117421, 0.120449, -0.129962, -0.169967, -0.449916, 0.204955, 0.204955, 0.117071, 0.126233, 0.138316, 0.152072]"
COC(=O)CC1([NH3+])CCCN(C(=O)OC(C)(C)C)C1,"[-0.135001, -0.251814, 0.655637, -0.574984, -0.406428, 0.308088, -0.49552, -0.226556, -0.143301, -0.018834, -0.198802, 0.68425, -0.677072, -0.349801, 0.453421, -0.432691, -0.432691, -0.432691, -0.109535, 0.115547, 0.115547, 0.115547, 0.16961, 0.16961, 0.393539, 0.393539, 0.393539, 0.111961, 0.111961, 0.096504, 0.096504, 0.075961, 0.075961, 0.125444, 0.125444, 0.125444, 0.125444, 0.125444, 0.125444, 0.125444, 0.125444, 0.125444, 0.110002, 0.110002]"
O=C(Cn1ccn(-c2cccc(Cl)c2)c1=O)Nc1ccccc1,"[-0.620694, 0.575465, -0.164955, -0.121329, -0.112926, -0.11883, -0.126033, 0.212374, -0.195964, -0.047613, -0.181503, 0.173745, -0.14162, -0.250211, 0.559458, -0.673454, -0.417377, 0.239089, -0.194744, -0.085858, -0.123576, -0.085773, -0.197786, 0.145155, 0.145155, 0.166583, 0.163783, 0.138662, 0.119548, 0.134903, 0.148153, 0.361771, 0.124676, 0.109685, 0.107677, 0.109685, 0.124676]"
COc1cccc2cc(C(N)=O)c(=Nc3cc(F)cc(F)c3)oc12,"[-0.138603, -0.205686, 0.163903, -0.20714, -0.084301, -0.152591, -0.001877, -0.054804, -0.183396, 0.649847, -0.679172, -0.717531, 0.442677, -0.552786, 0.32427, -0.360658, 0.350108, -0.162658, -0.397216, 0.350108, -0.162658, -0.360658, -0.187722, 0.125622, 0.110558, 0.110558, 0.110558, 0.135718, 0.12011, 0.126802, 0.170071, 0.400896, 0.400896, 0.167866, 0.18102, 0.167866]"
Cc1cnc(NS(=O)(=O)c2ccc(CCC(C)C)cc2)o1,"[-0.399063, 0.244886, -0.12553, -0.606669, 0.586158, -0.587679, 1.236156, -0.620181, -0.625357, -0.146652, -0.056001, -0.146908, 0.161278, -0.183147, -0.155342, 0.12664, -0.364959, -0.363154, -0.145236, -0.059775, -0.262674, 0.135003, 0.136149, 0.146451, 0.151411, 0.408703, 0.13161, 0.132309, 0.089599, 0.096221, 0.073556, 0.072658, 0.041979, 0.103395, 0.104245, 0.099756, 0.100284, 0.098978, 0.102501, 0.134874, 0.133525]"
Cc1cc(-n2c(C)nnc2SCC(=O)[O-])n(C)n1,"[-0.385649, 0.28077, -0.36585, 0.185476, -0.135294, 0.378808, -0.437618, -0.402642, -0.36622, 0.234006, -0.013042, -0.290793, 0.759356, -0.81757, -0.816889, 0.166731, -0.255038, -0.459433, 0.133419, 0.133419, 0.133419, 0.177154, 0.160322, 0.160322, 0.160322, 0.137387, 0.137387, 0.135913, 0.135913, 0.135913]"
[NH3+]CC1(Nc2ccccc2)CC[NH+](Cc2ccccc2)CC1,"[-0.40906, -0.058456, 0.24276, -0.467391, 0.248605, -0.229202, -0.082495, -0.160882, -0.082495, -0.229202, -0.250162, -0.033305, -0.008464, -0.099099, 0.063401, -0.150148, -0.093511, -0.095789, -0.093511, -0.150148, -0.033305, -0.250162, 0.383984, 0.383984, 0.383984, 0.119304, 0.119304, 0.31158, 0.124685, 0.104065, 0.100957, 0.104065, 0.124685, 0.126489, 0.126489, 0.121374, 0.121374, 0.323786, 0.131299, 0.131299, 0.126815, 0.110559, 0.108842, 0.110559, 0.126815, 0.121374, 0.121374, 0.126489, 0.126489]"
COc1cc(CC(C)([NH3+])C(C)C)cc(OC)c1OC,"[-0.124888, -0.216712, 0.187402, -0.311235, 0.159923, -0.255426, 0.309327, -0.427837, -0.520868, 0.038091, -0.361542, -0.361542, -0.311235, 0.187402, -0.216712, -0.124888, 0.007053, -0.242765, -0.134059, 0.10405, 0.10405, 0.10405, 0.127102, 0.113075, 0.113075, 0.132026, 0.132026, 0.132026, 0.399683, 0.399683, 0.399683, 0.066424, 0.10974, 0.10974, 0.10974, 0.10974, 0.10974, 0.10974, 0.127102, 0.10405, 0.10405, 0.10405, 0.098622, 0.098622, 0.098622]"
O=C(c1ccccc1)C(c1ccccn1)n1nnc2ccccc12,"[-0.483276, 0.428184, -0.055092, -0.080831, -0.096998, -0.056073, -0.094838, -0.087726, -0.092859, 0.222209, -0.164006, -0.021829, -0.142155, 0.105554, -0.427194, 0.06391, -0.116006, -0.323752, 0.119788, -0.135852, -0.102517, -0.071058, -0.160681, 0.077261, 0.115646, 0.116131, 0.114205, 0.117174, 0.113604, 0.136004, 0.126501, 0.121798, 0.129311, 0.094026, 0.137773, 0.119356, 0.119856, 0.134455]"
COC(=O)C1CC(F)(F)CN1C(=O)OCc1ccccc1,"[-0.128557, -0.250669, 0.586861, -0.57958, 0.02488, -0.334296, 0.578775, -0.248903, -0.248903, -0.182077, -0.218389, 0.693546, -0.677399, -0.294869, 0.03101, 0.061849, -0.143917, -0.09583, -0.101389, -0.09583, -0.143917, 0.115602, 0.115602, 0.115602, 0.110246, 0.159805, 0.159805, 0.12875, 0.12875, 0.087436, 0.087436, 0.116244, 0.108702, 0.108671, 0.108702, 0.116244]"
CC(C#N)c1c[nH]c(-c2ccc(Br)cc2)n1,"[-0.349728, -0.001336, 0.355062, -0.546579, 0.134398, -0.105173, -0.255967, 0.290414, -0.001774, -0.102487, -0.141344, 0.112058, -0.148858, -0.141344, -0.102487, -0.560246, 0.125078, 0.125078, 0.125078, 0.14258, 0.15554, 0.367939, 0.126555, 0.135495, 0.135495, 0.126555]"
OC1c2ccccc2-c2c(F)c(F)c(F)c(F)c21,"[-0.622936, 0.225988, -0.005251, -0.125991, -0.09587, -0.090448, -0.135446, 0.044458, -0.070409, 0.153872, -0.11276, 0.081484, -0.100434, 0.081245, -0.101556, 0.154726, -0.112821, -0.126215, 0.437844, 0.063306, 0.11893, 0.111768, 0.110265, 0.11625]"
Cn1cc(I)nc1C(C)(C)C,"[-0.228473, 0.062649, -0.167973, 0.092346, -0.089758, -0.540926, 0.239621, 0.20494, -0.380456, -0.380456, -0.380456, 0.126508, 0.126508, 0.126508, 0.165543, 0.113764, 0.113764, 0.113764, 0.113764, 0.113764, 0.113764, 0.113764, 0.113764, 0.113764]"
OCC(Cc1ccc2c(c1)OCCO2)c1cccs1,"[-0.626873, 0.095588, -0.037919, -0.188497, 0.100755, -0.163075, -0.196334, 0.130694, 0.151041, -0.258325, -0.276157, 0.020637, 0.021116, -0.280028, 0.007791, -0.177405, -0.120796, -0.207598, 0.035496, 0.410621, 0.064764, 0.064764, 0.077984, 0.092439, 0.092439, 0.105532, 0.133236, 0.138871, 0.092434, 0.092434, 0.092434, 0.092434, 0.131069, 0.127108, 0.161327]"
O[C@H](c1ccccc1)[C@H](c1ccccc1)Cn1nncc1,"[-0.622846, 0.195416, 0.023529, -0.140409, -0.092679, -0.10651, -0.092679, -0.140409, -0.090936, 0.068972, -0.155515, -0.092058, -0.110352, -0.092058, -0.155515, -0.101998, 0.190043, -0.2212, -0.331323, -0.055722, -0.08768, 0.431712, 0.043888, 0.11173, 0.108145, 0.106294, 0.108145, 0.11173, 0.084777, 0.114901, 0.107988, 0.106294, 0.107988, 0.114901, 0.11344, 0.11344, 0.160723, 0.165834]"
C[NH+](Cc1cc[nH]n1)C(c1ccccc1)C(F)(F)F,"[-0.24398, 0.033148, -0.113415, 0.159005, -0.297143, -0.009182, -0.0699, -0.395777, -0.147836, 0.044684, -0.143428, -0.083155, -0.08856, -0.083155, -0.143428, 0.742079, -0.236299, -0.236299, -0.236299, 0.153928, 0.153928, 0.153928, 0.306421, 0.151017, 0.151017, 0.170324, 0.14107, 0.362183, 0.193082, 0.135896, 0.114736, 0.110782, 0.114736, 0.135896]"
Clc1ccc(C(=O)ON=C(N)c2sc([N+]([O-])=O)cn2)cc1,"[-0.133535, 0.170566, -0.156176, -0.067919, -0.08253, 0.584907, -0.573687, -0.152523, -0.42849, 0.394961, -0.608205, 0.113741, 0.189233, -0.067757, 0.611915, -0.401898, -0.411782, 0.073552, -0.329461, -0.07979, -0.157461, 0.144778, 0.134113, 0.369569, 0.400491, 0.173116, 0.142047, 0.148225]"
CC(C)[NH+]1CCC2(CC1)CN(C)C(=O)CC2C(F)(F)F,"[-0.398994, 0.209263, -0.398994, -0.062346, -0.029456, -0.218184, 0.129484, -0.218184, -0.029456, -0.101724, -0.08854, -0.218271, 0.534985, -0.708122, -0.288107, -0.228065, 0.757681, -0.251128, -0.251128, -0.251128, 0.127952, 0.127952, 0.127952, 0.088944, 0.127952, 0.127952, 0.127952, 0.335943, 0.119114, 0.119114, 0.114849, 0.114849, 0.114849, 0.114849, 0.119114, 0.119114, 0.089653, 0.089653, 0.116379, 0.116379, 0.116379, 0.148225, 0.148225, 0.157075]"
N#Cc1cnn(C(=O)CN2C(=O)CSc3ccccc32)c1N,"[-0.585611, 0.374951, -0.233777, 0.050779, -0.351083, -0.050006, 0.534684, -0.492023, -0.18086, -0.158028, 0.560942, -0.616274, -0.304166, -0.048981, -0.027903, -0.124519, -0.101871, -0.086985, -0.18209, 0.136441, 0.393508, -0.601708, 0.165703, 0.152438, 0.152438, 0.173968, 0.173968, 0.12434, 0.112953, 0.115282, 0.141553, 0.390968, 0.390968]"
NCC(=O)c1noc2ccc(Br)cc12,"[-0.732736, -0.061278, 0.455003, -0.4542, 0.041585, -0.20572, -0.059934, 0.20115, -0.15768, -0.107315, 0.103456, -0.127202, -0.141667, -0.035265, 0.313657, 0.313657, 0.102491, 0.102491, 0.163359, 0.145194, 0.140953]"
CNC(=O)c1nnsc1Sc1c(C(=O)NC)nnn1C(C)C,"[-0.174755, -0.340858, 0.525925, -0.645446, 0.010582, -0.132005, -0.185765, 0.241156, -0.0872, 0.077501, -0.01243, 0.003405, 0.538479, -0.668501, -0.337475, -0.175247, -0.27018, -0.145457, 0.114265, 0.197617, -0.394334, -0.394334, 0.111127, 0.111127, 0.111127, 0.380894, 0.378419, 0.111127, 0.111127, 0.111127, 0.08609, 0.123816, 0.123816, 0.123816, 0.123816, 0.123816, 0.123816]"
CCOC(=O)c1cc(CC)sc1-n1nnc(C(N)=O)c1C,"[-0.365634, 0.122429, -0.277193, 0.608123, -0.575704, -0.119028, -0.198712, 0.071422, -0.107091, -0.320401, 0.072454, 0.040981, 0.07072, -0.167032, -0.238597, -0.083654, 0.629843, -0.681459, -0.710304, 0.211929, -0.400745, 0.119397, 0.119397, 0.119397, 0.073317, 0.073317, 0.157635, 0.10018, 0.10018, 0.106833, 0.106833, 0.106833, 0.393448, 0.393448, 0.149146, 0.149146, 0.149146]"
O1[C@H]([C@H](O)CO)[C@@H](C=Cc2ccccc2)c2c(cc(C)cc2C)C1,"[-0.346733, 0.124801, 0.159459, -0.600549, 0.053022, -0.635879, -0.052214, -0.102403, -0.159857, 0.106176, -0.15827, -0.098401, -0.113867, -0.101774, -0.150582, -0.038481, 0.01988, -0.23401, 0.165174, -0.370831, -0.243936, 0.124434, -0.365504, 0.034815, 0.046193, 0.045967, 0.421052, 0.062403, 0.063327, 0.451847, 0.076862, 0.090542, 0.106227, 0.112239, 0.105245, 0.10505, 0.107288, 0.109749, 0.115334, 0.116584, 0.116561, 0.116383, 0.11213, 0.117665, 0.117952, 0.112318, 0.066728, 0.089887]"
N#Cc1c(Br)nc(C=Cc2ccccc2)c(C#N)c1N,"[-0.495147, 0.332245, -0.192569, 0.274539, -0.080889, -0.426596, 0.296893, -0.198325, -0.036984, 0.081296, -0.134784, -0.096074, -0.094186, -0.098023, -0.132271, -0.187841, 0.337147, -0.498516, 0.345988, -0.587073, 0.126841, 0.109966, 0.117354, 0.11175, 0.110768, 0.11175, 0.117354, 0.392693, 0.392693]"
Ic1nccc2sccc12,"[-0.096692, 0.182989, -0.413142, 0.106641, -0.179102, 0.052414, 0.069726, -0.143019, -0.147891, -0.006783, 0.103815, 0.154653, 0.18082, 0.135572]"
CC(C)(c1ccccc1)c1n[nH]c2nc3ccc(N)cc3n12,"[-0.378642, 0.13642, -0.378642, 0.048164, -0.152235, -0.097307, -0.106512, -0.097307, -0.152235, 0.261238, -0.36232, -0.241726, 0.434916, -0.655926, 0.13153, -0.155072, -0.235554, 0.306378, -0.730626, -0.326257, 0.123594, -0.153405, 0.123236, 0.123236, 0.123236, 0.123236, 0.123236, 0.123236, 0.111156, 0.107406, 0.106889, 0.107406, 0.111156, 0.381475, 0.127191, 0.123914, 0.359692, 0.359692, 0.14613]"
O=c1n(N2C(=O)c3c(cccc3)C2=O)c(=O)c2c([nH]1)cccc2,"[-0.638831, 0.64888, -0.143016, -0.172982, 0.503861, -0.489402, -0.073014, -0.073014, -0.061221, -0.064824, -0.064824, -0.061221, 0.503861, -0.489402, 0.510388, -0.555251, -0.170606, 0.25815, -0.40902, -0.201014, -0.036972, -0.121533, -0.057439, 0.139127, 0.129571, 0.129571, 0.139127, 0.396948, 0.156366, 0.124229, 0.122502, 0.121007]"
O=C(NO)/C(=C/c1n(C)cc(C(=O)/C=C/c2ccccc2)c1)CC,"[-0.661895, 0.494104, -0.207612, -0.452512, -0.019351, -0.158912, 0.128156, 0.080713, -0.238903, -0.082651, -0.131289, 0.464734, -0.635838, -0.255648, -0.040257, 0.083301, -0.13932, -0.094774, -0.093854, -0.094774, -0.13932, -0.250763, -0.111334, -0.317463, 0.341343, 0.437933, 0.118623, 0.129202, 0.129202, 0.129202, 0.159437, 0.130251, 0.110912, 0.117682, 0.108744, 0.107486, 0.108744, 0.117682, 0.142156, 0.091005, 0.091005, 0.101617, 0.101617, 0.101617]"
COCC(NC(=O)c1cc(OC)ccc1Br)C(=O)OC,"[-0.135401, -0.284711, 0.019742, -0.009588, -0.406787, 0.570692, -0.648016, -0.065037, -0.221199, 0.269489, -0.232803, -0.136626, -0.216083, -0.102846, 0.05531, -0.124543, 0.593965, -0.584383, -0.243125, -0.130363, 0.09925, 0.09925, 0.09925, 0.081457, 0.081457, 0.100369, 0.35675, 0.156412, 0.109758, 0.109758, 0.109758, 0.143891, 0.136339, 0.116205, 0.116205, 0.116205]"
Brc1ccc2c(c1)CN1CCCC1=[NH+]2,"[-0.134505, 0.108897, -0.129012, -0.156188, 0.174609, 0.014016, -0.177689, -0.048989, -0.052289, -0.030627, -0.124587, -0.233518, 0.406543, -0.34703, 0.13772, 0.155499, 0.15122, 0.111944, 0.111944, 0.096371, 0.096371, 0.097447, 0.097447, 0.143536, 0.143536, 0.387334]"
[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1,"[-0.115496, 0.361277, -0.315342, 0.440163, -0.58478, 0.072482, -0.2246, 0.098383, -0.155111, -0.09081, -0.116138, -0.09081, -0.155111, -0.483591, 0.699732, -0.677962, -0.46106, 0.258938, -0.22148, -0.085272, -0.144143, -0.085272, -0.22148, 0.187128, 0.083868, 0.106424, 0.106424, 0.111118, 0.105801, 0.107329, 0.105801, 0.111118, 0.341121, 0.364458, 0.124591, 0.107349, 0.103009, 0.107349, 0.124591]"
Fc1c(N2CCCC2)cc2[n+](=O)c3c(n(O)c2c1)CCCC3,"[-0.102266, 0.269295, 0.089634, -0.231667, -0.020591, -0.138048, -0.141879, -0.022446, -0.177002, 0.051625, 0.326781, -0.43164, 0.057056, 0.169411, 0.185085, -0.394493, 0.123942, -0.275255, -0.20384, -0.115884, -0.120856, -0.182049, 0.082488, 0.061154, 0.080542, 0.071098, 0.073039, 0.078172, 0.061962, 0.0775, 0.153616, 0.479406, 0.196961, 0.1391, 0.13868, 0.093406, 0.086226, 0.093179, 0.085216, 0.120966, 0.112378]"
Cn1c(-c2ccccc2)cnc1C(=O)Nc1ccccc1F,"[-0.221517, 0.05087, 0.064905, 0.038363, -0.136523, -0.092657, -0.097467, -0.092657, -0.136523, -0.071564, -0.469392, 0.112267, 0.503891, -0.618257, -0.388197, 0.116522, -0.163911, -0.109125, -0.078941, -0.226476, 0.21013, -0.14145, 0.124468, 0.124468, 0.124468, 0.117765, 0.112225, 0.110007, 0.112225, 0.117765, 0.135959, 0.34967, 0.141075, 0.111093, 0.115753, 0.150765]"
S1(=O)(=O)C2(N(c3ccccc3)C(=O)C1)c1c(cccc1)N(C)C2=O,"[1.134578, -0.602332, -0.576028, -0.066724, -0.226119, 0.171663, -0.162556, -0.072685, -0.09211, -0.075153, -0.160153, 0.602638, -0.605744, -0.482109, -0.079892, 0.141802, -0.18332, -0.05675, -0.121111, -0.076632, -0.086039, -0.211063, 0.454044, -0.557806, 0.137602, 0.114444, 0.112853, 0.115806, 0.126404, 0.249297, 0.253261, 0.134857, 0.117439, 0.115622, 0.125014, 0.13373, 0.122549, 0.130721]"
CN(Cc1nn(C)c(Cl)c1Cl)S(=O)(=O)c1cnn(C)c1,"[-0.216903, -0.27265, -0.057294, 0.131478, -0.401566, 0.199634, -0.252953, 0.07296, -0.037617, -0.0792, -0.051446, 1.176087, -0.650872, -0.650872, -0.255256, 0.038044, -0.372309, 0.254191, -0.271533, -0.034557, 0.115557, 0.115557, 0.115557, 0.100353, 0.100353, 0.137203, 0.137203, 0.137203, 0.1583, 0.143619, 0.143619, 0.143619, 0.184493]"
CC(=O)c1sc(Nc2ccccc2)[n+](N2CCOCC2)c1C,"[-0.473983, 0.576813, -0.575675, -0.23775, 0.102041, 0.276908, -0.314155, 0.206975, -0.176684, -0.075385, -0.094564, -0.075385, -0.176684, -0.030589, -0.056708, -0.113564, 0.051976, -0.347573, 0.051976, -0.113564, 0.274422, -0.419341, 0.163634, 0.163634, 0.163634, 0.364387, 0.142913, 0.118426, 0.11707, 0.118426, 0.142913, 0.110397, 0.110397, 0.078873, 0.078873, 0.078873, 0.078873, 0.110397, 0.110397, 0.162792, 0.162792, 0.162792]"
C[NH2+]CC(=O)NC(C)c1c(C)cc(C)cc1OC,"[-0.203828, -0.111758, -0.167003, 0.568739, -0.641815, -0.434302, 0.209946, -0.393017, -0.157039, 0.143683, -0.376779, -0.269924, 0.191869, -0.369321, -0.320267, 0.229417, -0.216561, -0.128375, 0.134716, 0.134716, 0.134716, 0.356662, 0.356662, 0.161938, 0.161938, 0.328315, 0.047961, 0.118527, 0.118527, 0.118527, 0.122091, 0.122091, 0.122091, 0.111713, 0.118883, 0.118883, 0.118883, 0.125467, 0.104342, 0.104342, 0.104342]"
NC(=O)c1cc(N)cnc1Sc1cccc(Cl)c1,"[-0.672578, 0.640675, -0.717089, -0.095622, -0.208692, 0.288938, -0.660051, -0.024216, -0.391325, 0.137522, -0.162563, 0.094567, -0.151994, -0.059766, -0.167916, 0.166471, -0.144209, -0.203945, 0.398062, 0.381398, 0.150824, 0.381996, 0.3744, 0.114142, 0.12298, 0.122872, 0.137731, 0.147388]"
CCC(C)C(C)Nc1ccc(-n2cc[nH]c2=O)cc1,"[-0.323943, -0.104082, 0.016814, -0.355478, 0.171206, -0.386438, -0.470995, 0.235255, -0.206361, -0.162986, 0.146097, -0.140612, -0.145449, -0.064405, -0.367249, 0.617229, -0.749492, -0.162986, -0.206361, 0.097711, 0.097711, 0.097711, 0.065808, 0.065808, 0.045764, 0.106933, 0.106933, 0.106933, 0.046734, 0.111923, 0.111923, 0.111923, 0.296985, 0.127202, 0.123292, 0.153905, 0.14738, 0.387162, 0.123292, 0.127202]"
COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1C)C2,"[-0.136281, -0.192124, 0.156076, -0.273964, 0.09151, -0.007968, -0.241021, 0.138853, -0.266835, -0.129816, 0.02289, -0.034071, -0.034556, 0.567688, -0.610502, -0.405952, 0.383957, -0.324082, 0.080729, -0.050795, -0.416547, -0.394978, 0.231503, -0.256966, -0.189675, 0.103787, 0.103787, 0.103787, 0.148054, 0.142517, 0.103787, 0.103787, 0.103787, 0.363304, 0.194319, 0.161424, 0.137312, 0.137312, 0.137312, 0.124327, 0.124327]"
COC(=O)C12CC=CCC1(CC1(C)OCCO1)CC=CC2,"[-0.128285, -0.254159, 0.581682, -0.56255, -0.027988, -0.154555, -0.131928, -0.116164, -0.180025, 0.147509, -0.322849, 0.517654, -0.466983, -0.376958, 0.044241, 0.044241, -0.376958, -0.180025, -0.116164, -0.131928, -0.154555, 0.110773, 0.110773, 0.110773, 0.093951, 0.093951, 0.100734, 0.096604, 0.088534, 0.088534, 0.098446, 0.098446, 0.134513, 0.134513, 0.134513, 0.072346, 0.072346, 0.072346, 0.072346, 0.088534, 0.088534, 0.096604, 0.100734, 0.093951, 0.093951]"
O=C(O[C@@H]1C[C@@H]2[N@+](CC#C)(C)[C@H](C1)CC2)[C@@H](c1ccccc1)CO,"[-0.596862, 0.637241, -0.295733, 0.219235, -0.262182, 0.108663, 0.134592, -0.063262, -0.003821, -0.341487, -0.273364, 0.097733, -0.258919, -0.188855, -0.192533, -0.216999, 0.082088, -0.148718, -0.087499, -0.106641, -0.090433, -0.142335, 0.109555, -0.610768, 0.060381, 0.119346, 0.125882, 0.115792, 0.171893, 0.155431, 0.282936, 0.145131, 0.147829, 0.162862, 0.097834, 0.11426, 0.128005, 0.101243, 0.11548, 0.104032, 0.113907, 0.126979, 0.112496, 0.109716, 0.108867, 0.108671, 0.116062, 0.078369, 0.052051, 0.415849]"
CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C[NH2+]CC1,"[-0.367126, 0.098516, -0.077724, 0.062534, -0.129984, -0.18656, 0.238081, -0.409621, 0.595591, -0.627019, -0.310317, 0.312949, -0.147563, -0.255135, -0.014123, -0.255135, 0.312949, -0.147563, -0.18656, -0.129984, -0.030909, -0.179047, 0.001805, -0.198125, 0.117031, 0.117031, 0.117031, 0.118511, 0.133831, 0.357771, 0.156707, 0.128432, 0.156707, 0.133831, 0.118511, 0.112905, 0.112905, 0.365136, 0.365136, 0.103785, 0.103785, 0.105513, 0.105513]"
CCC([NH3+])c1c(C)nc2c(Cl)cc(C(F)(F)F)cn12,"[-0.328663, -0.147349, 0.151084, -0.475353, -0.064249, 0.240273, -0.398422, -0.571095, 0.239907, 0.069953, -0.07162, -0.147256, -0.172897, 0.775389, -0.253151, -0.246985, -0.253202, 0.001088, 0.035613, 0.110337, 0.110337, 0.110337, 0.099424, 0.099424, 0.118207, 0.400738, 0.400738, 0.400738, 0.142891, 0.142891, 0.142891, 0.170956, 0.167026]"
CCC(C)Oc1ccccc1-c1cc(N)c(=O)[nH]n1,"[-0.316246, -0.158074, 0.262129, -0.413991, -0.301434, 0.251627, -0.23412, -0.069347, -0.143851, -0.112624, -0.097582, 0.208096, -0.289902, 0.204098, -0.618588, 0.453902, -0.710662, -0.172978, -0.354516, 0.10277, 0.10277, 0.10277, 0.083485, 0.083485, 0.046568, 0.125886, 0.125886, 0.125886, 0.12445, 0.110613, 0.108801, 0.108489, 0.156831, 0.369307, 0.369307, 0.36676]"
CN(C)C(=O)NCc1ncn2c1CN(S(C)(=O)=O)CCC2,"[-0.222902, -0.167765, -0.210508, 0.621137, -0.723049, -0.452444, 0.011361, 0.089717, -0.535877, 0.064531, 0.005477, 0.016186, -0.043406, -0.31078, 1.269994, -0.562766, -0.664219, -0.664576, -0.014364, -0.177524, -0.03327, 0.110944, 0.110944, 0.110944, 0.110944, 0.110944, 0.110944, 0.328091, 0.086788, 0.086788, 0.141404, 0.09363, 0.09363, 0.215434, 0.215434, 0.215434, 0.09017, 0.09017, 0.094807, 0.094807, 0.0964, 0.0964]"
CC(=O)N(Cn1nnc2ccccc12)S(=O)(=O)c1ccccc1,"[-0.496675, 0.650793, -0.603106, -0.36789, 0.044956, 0.060862, -0.123862, -0.333953, 0.124976, -0.138082, -0.100635, -0.074385, -0.172177, 0.067676, 1.163702, -0.595857, -0.595857, -0.129207, -0.059581, -0.090859, -0.049872, -0.090859, -0.059581, 0.171549, 0.171549, 0.171549, 0.150445, 0.150445, 0.136085, 0.115076, 0.120111, 0.14468, 0.132238, 0.125556, 0.122401, 0.125556, 0.132238]"
Clc1cc2c3c(c1)C1(C(=O)N3CCO2)C(=O)NC(=O)C1,"[-0.141728, 0.161698, -0.2687, 0.213315, -0.001142, 0.01933, -0.2132, -0.093671, 0.498625, -0.582643, -0.131346, -0.050167, 0.040748, -0.259072, 0.588997, -0.56679, -0.455888, 0.649109, -0.601499, -0.328437, 0.167657, 0.156214, 0.109316, 0.122011, 0.111165, 0.086069, 0.412346, 0.174029, 0.183654]"
C#Cc1cc(C#N)cn(Cc2ccc(Cl)nc2)c1=O,"[-0.342722, -0.02144, -0.032147, -0.061055, -0.045802, 0.331022, -0.516722, 0.043567, -0.033355, -0.084593, 0.023835, -0.053734, -0.191223, 0.312826, -0.14026, -0.428927, 0.067413, 0.471592, -0.614873, 0.282812, 0.172018, 0.171808, 0.131871, 0.131871, 0.13538, 0.164169, 0.12667]"
CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)[O-])n2)n1,"[-0.491242, 0.68102, -0.717176, -0.42094, 0.316361, -0.23089, 0.116439, -0.236118, 0.108342, 0.497171, -0.599105, -0.387268, 0.325549, -0.216515, 0.082732, -0.213693, 0.122958, 0.649028, -0.816901, -0.770657, -0.578331, -0.523354, 0.166679, 0.166679, 0.166679, 0.371846, 0.168698, 0.129073, 0.129073, 0.129073, 0.353052, 0.152155, 0.123195, 0.123195, 0.123195]"
Cn1c(=O)c2c(=O)[nH]c(-c3ccco3)nc2n(C)c1=O,"[-0.20597, -0.177212, 0.554723, -0.613331, -0.392763, 0.615427, -0.649489, -0.4025, 0.391365, 0.074196, -0.157949, -0.192646, 0.084353, -0.143964, -0.490948, 0.39393, -0.116382, -0.210471, 0.599447, -0.620072, 0.127356, 0.127356, 0.127356, 0.397619, 0.184377, 0.162941, 0.1469, 0.128785, 0.128785, 0.128785]"
NC(=O)C1([NH2+]C2CCCCCC2)C[NH+]2CCC1CC2,"[-0.665628, 0.562086, -0.6498, 0.093114, -0.292792, 0.175477, -0.207593, -0.116941, -0.124702, -0.124702, -0.116941, -0.207593, -0.129359, 0.008842, -0.039849, -0.183665, -0.042573, -0.183665, -0.039849, 0.404521, 0.404521, 0.364306, 0.364306, 0.101328, 0.099738, 0.099738, 0.072538, 0.072538, 0.069784, 0.069784, 0.069784, 0.069784, 0.072538, 0.072538, 0.099738, 0.099738, 0.154688, 0.154688, 0.359203, 0.121837, 0.121837, 0.104808, 0.104808, 0.103753, 0.104808, 0.104808, 0.121837, 0.121837]"
COCC(C)NC(=O)Cn1c(=O)n(C2=CCCCC2)c2ccccc12,"[-0.134153, -0.300858, 0.013584, 0.18158, -0.394232, -0.435803, 0.57123, -0.678424, -0.162562, -0.162613, 0.576359, -0.669302, -0.192817, 0.159817, -0.183095, -0.106431, -0.127186, -0.114266, -0.190565, 0.097444, -0.178092, -0.110013, -0.111725, -0.174092, 0.086898, 0.093684, 0.093684, 0.093684, 0.067637, 0.067637, 0.068419, 0.11904, 0.11904, 0.11904, 0.353896, 0.145559, 0.145559, 0.11993, 0.081578, 0.081578, 0.07272, 0.07272, 0.075053, 0.075053, 0.094474, 0.094474, 0.131618, 0.1112, 0.110943, 0.131101]"
OC1COc2c(F)cc(Cl)cc2C1[NH+]1CCCCCC1,"[-0.611142, 0.173701, -0.011375, -0.248045, 0.100483, 0.219538, -0.135675, -0.270831, 0.165904, -0.131493, -0.207001, -0.033375, 0.026439, -0.050076, -0.0368, -0.147534, -0.12994, -0.12994, -0.147534, -0.0368, 0.448516, 0.085221, 0.096096, 0.096096, 0.179465, 0.158489, 0.131537, 0.33344, 0.108462, 0.108462, 0.095929, 0.095929, 0.073769, 0.073769, 0.073769, 0.073769, 0.095929, 0.095929, 0.108462, 0.108462]"
CCC(=O)n1c(C(=O)Nc2ccccc2)nc2ccccc12,"[-0.304407, -0.230027, 0.59181, -0.534457, -0.173544, 0.223264, 0.526755, -0.606593, -0.397832, 0.241188, -0.195626, -0.082187, -0.118813, -0.082187, -0.195626, -0.476027, 0.157949, -0.152183, -0.103021, -0.087475, -0.174406, 0.105441, 0.115329, 0.115329, 0.115329, 0.134669, 0.134669, 0.363092, 0.13059, 0.109522, 0.108785, 0.109522, 0.13059, 0.133097, 0.116409, 0.117589, 0.133481]"
COc1cccc2c1N=C(Cl)N(C)S2(=O)=O,"[-0.126832, -0.227099, 0.204417, -0.200866, -0.064349, -0.115928, -0.189728, 0.169809, -0.541312, 0.429255, -0.079611, -0.233517, -0.212196, 1.187091, -0.586303, -0.586303, 0.110943, 0.110943, 0.110943, 0.14569, 0.133277, 0.141554, 0.140042, 0.140042, 0.140042]"
[S@+]1(O)Nc2[n+](c(C)ccc2)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2,"[0.865387, -0.51919, -0.493182, 0.373133, -0.085121, 0.30465, -0.453263, -0.20672, 0.040286, -0.222558, 0.046661, -0.231244, 0.137771, -0.315235, 0.103283, -0.021683, -0.030832, -0.124391, -0.083525, -0.089494, -0.121812, 0.522327, 0.416612, 0.163768, 0.176718, 0.179476, 0.170822, 0.160232, 0.197288, 0.156584, 0.223032, 0.140226, 0.136938, 0.128185, 0.112982, 0.114535, 0.127353]"
CCOC(=O)C(C)N1CCC2(CCC1=O)NC(=O)c1ccccc1O2,"[-0.368787, 0.127225, -0.27187, 0.605958, -0.652049, 0.028794, -0.373711, -0.187803, -0.005266, -0.267424, 0.428963, -0.241057, -0.235722, 0.536862, -0.641975, -0.488999, 0.592933, -0.697455, -0.191414, -0.063613, -0.128571, -0.043164, -0.215706, 0.27593, -0.314928, 0.119665, 0.119665, 0.119665, 0.06978, 0.06978, 0.126333, 0.12269, 0.12269, 0.12269, 0.094784, 0.094784, 0.128607, 0.128607, 0.115546, 0.115546, 0.130934, 0.130934, 0.369991, 0.116077, 0.113185, 0.114819, 0.146074]"
C[NH+](C)CC(C)(C)Cn1c(N)nc2cc(Cl)ccc12,"[-0.248072, 0.09736, -0.248072, -0.115285, 0.201994, -0.407253, -0.407253, -0.088008, -0.121019, 0.528995, -0.690117, -0.697848, 0.185621, -0.25255, 0.147652, -0.16541, -0.19202, -0.15743, 0.071693, 0.143819, 0.143819, 0.143819, 0.341348, 0.143819, 0.143819, 0.143819, 0.118659, 0.118659, 0.118274, 0.118274, 0.118274, 0.118274, 0.118274, 0.118274, 0.112031, 0.112031, 0.386444, 0.386444, 0.146719, 0.128976, 0.133151]"
CC(C)(C)c1nnc(S(=O)(=O)CCC(=O)[O-])o1,"[-0.384257, 0.187334, -0.384257, -0.384257, 0.364495, -0.317571, -0.253189, 0.161735, 1.094453, -0.593206, -0.593206, -0.295097, -0.251401, 0.755454, -0.852335, -0.798356, -0.160013, 0.12405, 0.12405, 0.12405, 0.12405, 0.12405, 0.12405, 0.12405, 0.12405, 0.12405, 0.166606, 0.166606, 0.127004, 0.127004]"
C=CCOCc1c(-c2ccccc2)nn(C)c1Cl,"[-0.343355, -0.077112, 0.05995, -0.331714, 0.064935, -0.149505, 0.119486, 0.049153, -0.13294, -0.093134, -0.099839, -0.093134, -0.13294, -0.434331, 0.191041, -0.252689, 0.091885, -0.042822, 0.140937, 0.140937, 0.091528, 0.07778, 0.07778, 0.068356, 0.068356, 0.107477, 0.109917, 0.104206, 0.109917, 0.107477, 0.134134, 0.134134, 0.134134]"
Clc1c([C@H]2Cc3occ(C)c3C(=NNC(=N)N)C2)cccc1,"[-0.11513, 0.100972, 0.013925, 0.034363, -0.240236, 0.219731, -0.181176, -0.085635, 0.069902, -0.347717, -0.191223, 0.222237, -0.265056, -0.351475, 0.65688, -0.951372, -0.757874, -0.245449, -0.133094, -0.102568, -0.084209, -0.165546, 0.072509, 0.097183, 0.1174, 0.134493, 0.111827, 0.121613, 0.108059, 0.303949, 0.355753, 0.389402, 0.384085, 0.101592, 0.123258, 0.117436, 0.112148, 0.116148, 0.132894]"
ClCc1nc2c(n1C)C(=O)c1c(nc(C)n1C)C2=O,"[-0.169922, -0.138922, 0.301121, -0.484497, 0.029752, -0.040645, 0.065692, -0.245364, 0.394326, -0.464987, -0.050302, 0.031246, -0.521371, 0.387513, -0.437727, 0.046167, -0.234213, 0.41787, -0.51863, 0.166789, 0.166789, 0.139046, 0.139046, 0.139046, 0.158001, 0.158001, 0.158001, 0.136058, 0.136058, 0.136058]"
COc1cccc(F)c1C(=O)C1CC[NH+](C)CC1,"[-0.133937, -0.201384, 0.265662, -0.260896, -0.024851, -0.270126, 0.29634, -0.150088, -0.292855, 0.508817, -0.508921, -0.107104, -0.170479, -0.038158, 0.037175, -0.249943, -0.038158, -0.170479, 0.110907, 0.110907, 0.110907, 0.137308, 0.122576, 0.149245, 0.105322, 0.106127, 0.106127, 0.1181, 0.1181, 0.337927, 0.142459, 0.142459, 0.142459, 0.1181, 0.1181, 0.106127, 0.106127]"
CC1=C(S(=O)(=O)c2ccccc2)C(N)=NC1C,"[-0.396689, 0.22403, -0.332575, 1.115673, -0.636722, -0.636722, -0.118899, -0.085506, -0.082418, -0.059846, -0.082418, -0.085506, 0.474451, -0.678016, -0.685652, 0.160403, -0.363954, 0.148302, 0.148302, 0.148302, 0.13038, 0.122978, 0.1176, 0.122978, 0.13038, 0.370897, 0.370897, 0.093457, 0.121964, 0.121964, 0.121964]"
S=C1NN=C2N3C4C(=C2N1)CCCC4C1C3CCCC1,"[-0.805123, 0.44476, -0.181278, -0.370722, 0.26686, -0.265824, 0.043166, -0.029914, 0.042154, -0.294159, -0.135663, -0.118471, -0.145113, -0.041783, -0.045725, 0.108454, -0.188822, -0.118648, -0.126231, -0.152629, 0.371727, 0.08305, 0.377722, 0.096952, 0.093451, 0.076955, 0.069329, 0.07932, 0.074401, 0.071378, 0.072332, 0.052173, 0.083958, 0.075798, 0.070334, 0.072812, 0.069294, 0.06905, 0.076601, 0.078073]"
CNc1ccc(O[C@H]2[C@@H]([NH+](C)C)[C@H]3CC[C@@H]2C3)cc1,"[-0.166658, -0.424582, 0.1981, -0.192761, -0.213371, 0.233389, -0.266869, 0.133932, 0.014542, 0.069328, -0.248627, -0.248627, -0.022912, -0.165484, -0.155293, -0.046743, -0.196767, -0.213371, -0.192761, 0.092802, 0.092802, 0.092802, 0.304281, 0.121699, 0.129257, 0.061281, 0.097756, 0.335257, 0.142579, 0.142579, 0.142579, 0.142579, 0.142579, 0.142579, 0.073914, 0.08145, 0.08145, 0.079298, 0.079298, 0.075123, 0.100315, 0.100315, 0.129257, 0.121699]"
CC1CCc2sc3nc(N(C)CCO)n4ncnc4c3c2C1,"[-0.363528, 0.083376, -0.153407, -0.146053, -0.01707, -0.013395, 0.177534, -0.499708, 0.406584, -0.081608, -0.22663, -0.06912, 0.107656, -0.629783, 0.025977, -0.331828, 0.174883, -0.529727, 0.316384, -0.171571, 0.033899, -0.182787, 0.103203, 0.103203, 0.103203, 0.051185, 0.080041, 0.080041, 0.090547, 0.090547, 0.112549, 0.112549, 0.112549, 0.087647, 0.087647, 0.056889, 0.056889, 0.441212, 0.150193, 0.084914, 0.084914]"
[O-]C(=O)C1=C[C@@H](O)[C@H](NC(=O)C)[C@@H]([C@H](O)[C@H](O)CO)O1,"[-0.803354, 0.682978, -0.796238, 0.120042, -0.370954, 0.244955, -0.615739, 0.031175, -0.426981, 0.664448, -0.741573, -0.488956, 0.09393, 0.14213, -0.598731, 0.159372, -0.588116, 0.053246, -0.620187, -0.257006, 0.146546, 0.057691, 0.430853, 0.093878, 0.313555, 0.157303, 0.161392, 0.149424, 0.078947, 0.057208, 0.426764, 0.042797, 0.432064, 0.068912, 0.058445, 0.439782]"
c1ccc(-n2cnnc2CNc2ccnc3ccsc23)cc1,"[-0.093504, -0.077919, -0.174838, 0.160793, -0.060001, 0.109578, -0.366317, -0.364859, 0.276724, -0.056432, -0.338755, 0.257448, -0.277099, 0.126212, -0.521065, 0.232659, -0.200387, -0.142422, 0.055544, -0.157881, -0.174838, -0.077919, 0.111307, 0.118396, 0.144812, 0.17787, 0.107667, 0.107667, 0.280573, 0.141168, 0.091132, 0.147653, 0.173823, 0.144812, 0.118396]"
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=C([O-])CSn1cnc2nc3ccccc3c-2n1,"[-0.810279, 0.766772, -0.816109, -0.329811, 0.051878, 0.083414, 0.195172, -0.433662, 0.350125, -0.592303, 0.222465, -0.180582, -0.059244, -0.125157, -0.082001, -0.068107, 0.118255, -0.223882, 0.148118, 0.148118, 0.158882, 0.130511, 0.114695, 0.112346, 0.120387]"
CCC(C)NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc12,"[-0.32306, -0.133947, 0.221066, -0.391137, -0.4301, 0.565654, -0.6685, -0.169324, -0.159995, 0.593722, -0.60848, -0.227574, -0.045505, 0.104527, -0.362046, -0.362046, 0.514494, -0.572669, 0.045462, -0.408491, 0.33205, -0.272056, 0.13435, 0.100863, 0.100863, 0.100863, 0.075274, 0.075274, 0.050428, 0.115839, 0.115839, 0.115839, 0.352004, 0.153928, 0.153928, 0.097787, 0.097787, 0.052405, 0.107889, 0.107889, 0.107889, 0.107889, 0.107889, 0.107889, 0.217349]"
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-],"[-0.407393, 0.08498, -0.234398, 0.137645, -0.294765, 0.332171, -0.65875, -0.19746, -0.13521, -0.101358, 0.258223, -0.211039, -0.206613, 0.221333, -0.619869, -0.035439, -0.35341, 0.621305, -0.645571, -0.375897, -0.109531, -0.18198, 0.687018, -0.83775, -0.71743, 0.137019, 0.137019, 0.10119, 0.10119, 0.110883, 0.110883, 0.430792, 0.087301, 0.087301, 0.081083, 0.081083, 0.08426, 0.100315, 0.100315, 0.096214, 0.096214, 0.066826, 0.41084, 0.120042, 0.120042, 0.120042, 0.103049, 0.097285]"
CCn1ccnc1C(C)S(=O)(=O)N1CCCC1,"[-0.3553, 0.017459, -0.004465, -0.12011, -0.041742, -0.521921, 0.240505, -0.169467, -0.329424, 1.14857, -0.638765, -0.638765, -0.307309, -0.010105, -0.140689, -0.140689, -0.010105, 0.119204, 0.119204, 0.119204, 0.088297, 0.088297, 0.156393, 0.12601, 0.157563, 0.130206, 0.130206, 0.130206, 0.082242, 0.082242, 0.082141, 0.082141, 0.082141, 0.082141, 0.082242, 0.082242]"
Cn1c(Br)ccc1C1C[NH2+]CCC1=O,"[-0.225816, 0.003216, 0.092441, -0.098102, -0.258833, -0.266327, 0.099593, -0.184961, -0.006842, -0.18704, 0.022049, -0.301755, 0.522962, -0.531794, 0.12261, 0.12261, 0.12261, 0.150062, 0.148698, 0.160241, 0.115337, 0.115337, 0.368766, 0.368766, 0.114155, 0.114155, 0.148931, 0.148931]"
Cc1c2c(nc3ccccc13)CN(c1ccc(C(=O)N(C)C)cc1)C2=O,"[-0.387887, 0.206915, -0.219183, 0.272874, -0.4776, 0.221759, -0.174518, -0.059522, -0.093684, -0.115423, -0.042548, -0.120276, -0.149529, 0.201442, -0.18296, -0.098683, -0.056351, 0.485, -0.702859, -0.032908, -0.22958, -0.22958, -0.098683, -0.18296, 0.515532, -0.580845, 0.135118, 0.135118, 0.135118, 0.122785, 0.114646, 0.114965, 0.114132, 0.133909, 0.133909, 0.127884, 0.123335, 0.114987, 0.114987, 0.114987, 0.114987, 0.114987, 0.114987, 0.123335, 0.127884]"
COC(=O)c1cc(=O)c2c(Br)ccc(C)c2[nH]1,"[-0.134269, -0.216225, 0.561041, -0.546325, 0.126731, -0.309219, 0.459588, -0.634991, -0.15381, 0.108582, -0.126982, -0.153527, -0.110692, 0.074096, -0.376144, 0.180132, -0.268595, 0.119748, 0.119748, 0.119748, 0.160397, 0.134904, 0.13407, 0.132666, 0.132666, 0.132666, 0.334]"
O=c1nc(N)ccn1[C@@H]1O[C@](C=C)(CO)[C@@H](O)[C@H]1O,"[-0.74026, 0.668983, -0.712862, 0.545998, -0.632925, -0.347561, 0.109759, -0.179711, 0.231992, -0.356851, 0.190498, -0.123908, -0.297198, 0.034674, -0.603669, 0.121246, -0.566652, 0.12212, -0.607667, 0.393947, 0.393947, 0.171151, 0.118561, 0.076346, 0.118854, 0.139263, 0.139263, 0.082495, 0.082495, 0.44044, 0.077302, 0.415336, 0.079403, 0.41519]"
COc1ccccc1N1CC[NH+](C2CCc3[nH]ccc3C2=O)CC1,"[-0.130575, -0.211931, 0.164649, -0.235204, -0.109631, -0.125932, -0.193651, 0.066064, -0.20338, -0.055344, -0.062912, -0.022115, -0.01532, -0.172981, -0.185566, 0.208814, -0.238351, -0.036509, -0.227072, -0.199664, 0.431802, -0.542079, -0.062912, -0.055344, 0.105736, 0.105736, 0.105736, 0.128269, 0.107174, 0.106346, 0.113626, 0.093335, 0.093335, 0.127442, 0.127442, 0.342005, 0.1359, 0.110665, 0.110665, 0.112578, 0.112578, 0.370132, 0.126831, 0.138061, 0.127442, 0.127442, 0.093335, 0.093335]"
s1c(-c2ccccc2)nc(OC[C@@H](O)C[NH2+]C(C)(C)C)c1C#N,"[0.080538, 0.198104, 0.023753, -0.10654, -0.094597, -0.078817, -0.087853, -0.120428, -0.432977, 0.398915, -0.209583, -0.007261, 0.199479, -0.60897, -0.069644, -0.268047, 0.391743, -0.427604, -0.427976, -0.428483, -0.224627, 0.362375, -0.5336, 0.121377, 0.11852, 0.114387, 0.117522, 0.118004, 0.102208, 0.099043, 0.078442, 0.440035, 0.130172, 0.123198, 0.360412, 0.341235, 0.129005, 0.138432, 0.135806, 0.138819, 0.13645, 0.127504, 0.132453, 0.135732, 0.133344]"
Cc1cc(C)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,"[-0.369551, 0.147619, -0.204493, 0.046105, -0.372644, 0.217276, -0.494739, -0.106286, 0.118355, -0.593672, 0.391597, -0.484274, -0.04936, -0.06972, -0.053598, -0.053598, -0.06972, -0.04936, 0.391597, -0.484274, -0.200357, 0.117253, 0.117253, 0.117253, 0.119003, 0.127736, 0.127736, 0.127736, 0.442444, 0.410341, 0.134319, 0.128199, 0.128199, 0.134319, 0.111306]"
S=C(Nc1cnc(C#N)cc1)N[C@@H](C(C)(C)C)C,"[-0.751838, 0.478388, -0.393421, 0.213482, 0.027951, -0.375697, 0.185165, 0.288653, -0.467889, -0.130251, -0.109319, -0.35453, 0.156745, 0.212902, -0.387106, -0.387106, -0.387106, -0.385757, 0.378368, 0.132169, 0.166286, 0.156311, 0.337906, 0.045323, 0.111423, 0.111423, 0.111423, 0.111423, 0.111423, 0.111423, 0.111423, 0.111423, 0.111423, 0.115853, 0.115853, 0.115853]"
CCC1Oc2ccc(N)cc2N=C1N1C(C)CCCC1C,"[-0.31963, -0.134816, 0.113045, -0.29996, 0.124157, -0.195158, -0.251493, 0.282574, -0.749608, -0.320074, 0.143767, -0.56739, 0.292949, -0.151553, 0.166722, -0.385361, -0.18198, -0.11963, -0.18198, 0.166722, -0.385361, 0.104851, 0.104851, 0.104851, 0.086238, 0.086238, 0.090548, 0.132858, 0.120489, 0.354275, 0.354275, 0.133271, 0.053157, 0.114295, 0.114295, 0.114295, 0.085157, 0.085157, 0.074301, 0.074301, 0.085157, 0.085157, 0.053157, 0.114295, 0.114295, 0.114295]"
O=C(C(O)(c1ccccc1)C1CC=CCC1)CCC#CC[NH2+]CC,"[-0.494518, 0.453339, 0.163893, -0.598104, 0.023016, -0.129413, -0.102094, -0.103992, -0.103278, -0.134635, -0.020054, -0.136661, -0.135138, -0.136772, -0.10962, -0.156735, -0.256907, -0.06574, -0.074524, -0.178911, 0.04556, -0.188317, 0.046162, -0.361455, 0.428631, 0.107031, 0.107408, 0.1043, 0.10741, 0.107259, 0.071727, 0.0843, 0.083724, 0.09817, 0.09272, 0.083839, 0.080039, 0.081201, 0.078195, 0.148434, 0.117753, 0.108365, 0.107156, 0.135416, 0.134764, 0.360496, 0.357268, 0.102026, 0.099789, 0.126678, 0.120273, 0.120526]"
O=c1[nH]nc(O)n1-c1c(F)cc(Cl)c2c1OCCO2,"[-0.683146, 0.616657, -0.259196, -0.500949, 0.531413, -0.499142, -0.233585, -0.009206, 0.237047, -0.131454, -0.309249, 0.088396, -0.089505, 0.072078, 0.112594, -0.214457, 0.013193, 0.019133, -0.250931, 0.390846, 0.496568, 0.185576, 0.104839, 0.104839, 0.103821, 0.103821]"
CN(Cc1ccccc1)S(=O)(=O)CC(C)(C)[NH3+],"[-0.21213, -0.270933, -0.057132, 0.081084, -0.151129, -0.092142, -0.109876, -0.092142, -0.151129, 1.203132, -0.637406, -0.637406, -0.437449, 0.430789, -0.443544, -0.443544, -0.507104, 0.115933, 0.115933, 0.115933, 0.090828, 0.090828, 0.113143, 0.106041, 0.108087, 0.106041, 0.113143, 0.197872, 0.197872, 0.13963, 0.13963, 0.13963, 0.13963, 0.13963, 0.13963, 0.406208, 0.406208, 0.406208]"
CC1OCCC1C(=O)N(c1cccc2cccnc12)C1CCC1,"[-0.41053, 0.24675, -0.386373, 0.078446, -0.17054, -0.164916, 0.530567, -0.66623, -0.213372, 0.10318, -0.146518, -0.080981, -0.110737, 0.040341, -0.110737, -0.150338, 0.112763, -0.366568, 0.124082, 0.137868, -0.202186, -0.129319, -0.202186, 0.123189, 0.123189, 0.123189, 0.040239, 0.064195, 0.064195, 0.100877, 0.100877, 0.089501, 0.134087, 0.115121, 0.125887, 0.125887, 0.130145, 0.090011, 0.073693, 0.088324, 0.088324, 0.079978, 0.079978, 0.088324, 0.088324]"
[O-]C(=O)CCCCCn1c(N)nc2c(=O)[nH]c(N)nc12,"[-0.850785, 0.750769, -0.863299, -0.28536, -0.09606, -0.119457, -0.159413, -0.01327, -0.137452, 0.510264, -0.706783, -0.647176, -0.121648, 0.534246, -0.720015, -0.466967, 0.627739, -0.695023, -0.638133, 0.299638, 0.105248, 0.096804, 0.069987, 0.074006, 0.074789, 0.07483, 0.085658, 0.084298, 0.089448, 0.096388, 0.390351, 0.363866, 0.402795, 0.397558, 0.392159]"
CCOC(=O)c1nc2ccccc2nc1SCC(=O)[O-],"[-0.368403, 0.127033, -0.283294, 0.586748, -0.570498, 0.055659, -0.33802, 0.167629, -0.154026, -0.082265, -0.064637, -0.168771, 0.182853, -0.333425, 0.1528, -0.03196, -0.291803, 0.758612, -0.82387, -0.820673, 0.122119, 0.122119, 0.122119, 0.07982, 0.07982, 0.128209, 0.121046, 0.121046, 0.132769, 0.135623, 0.135623]"
[O-]C(=O)c1c(-n2c3c(oc(=O)c2=O)cccc3)cc(O)cc1,"[-0.788701, 0.689682, -0.82628, -0.164465, 0.183194, -0.131492, 0.090086, 0.173515, -0.204067, 0.515477, -0.524193, 0.403968, -0.563283, -0.183667, -0.084772, -0.086627, -0.156796, -0.295339, 0.361103, -0.561807, -0.242279, -0.054015, 0.156172, 0.121, 0.123691, 0.130625, 0.164805, 0.480117, 0.152726, 0.121623]"
CCC(CC)(C(=O)[O-])n1nnc2cc(F)c(F)cc12,"[-0.317924, -0.137764, 0.071233, -0.137764, -0.317924, 0.653385, -0.770315, -0.811166, 0.057607, -0.126888, -0.355891, 0.141903, -0.246817, 0.1787, -0.132831, 0.204234, -0.130805, -0.271111, 0.095535, 0.106335, 0.106335, 0.106335, 0.087918, 0.087918, 0.087918, 0.087918, 0.106335, 0.106335, 0.106335, 0.185791, 0.179127]"
CCOC(=O)c1sc2nccc(OC)c2c1-n1cccc1,"[-0.366129, 0.127934, -0.282466, 0.617517, -0.598405, -0.228564, 0.061958, 0.190428, -0.460086, 0.161744, -0.298066, 0.305989, -0.164903, -0.137897, -0.164243, 0.172477, -0.00137, -0.080292, -0.216813, -0.216813, -0.080292, 0.119624, 0.119624, 0.119624, 0.074368, 0.074368, 0.105075, 0.154884, 0.115886, 0.115886, 0.115886, 0.133049, 0.138485, 0.138485, 0.133049]"
S(=O)(=O)(C=C)[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](C(=O)OC)C1,"[1.142341, -0.643939, -0.67166, -0.26508, -0.141403, -0.170745, 0.107832, 0.001217, -0.1292, -0.085742, -0.087327, -0.089399, -0.135107, -0.228086, 0.026559, 0.566625, -0.54913, -0.224337, -0.134798, -0.19016, 0.167837, 0.179854, 0.164021, 0.17382, 0.128431, 0.109366, 0.116479, 0.111389, 0.113651, 0.123022, 0.352621, 0.38584, 0.164894, 0.118518, 0.115741, 0.126527, 0.138344, 0.111184]"
CC1CCCCN1c1ccc2nc(N)nn2c1C(=O)[O-],"[-0.389733, 0.174192, -0.186411, -0.116506, -0.156264, -0.02633, -0.227087, 0.097725, -0.138359, -0.200308, 0.298188, -0.697904, 0.572726, -0.71901, -0.562259, 0.174643, -0.065387, 0.692592, -0.78521, -0.768194, 0.11025, 0.11025, 0.11025, 0.046032, 0.078747, 0.078747, 0.069461, 0.069461, 0.07817, 0.07817, 0.071827, 0.071827, 0.12676, 0.14989, 0.38953, 0.38953]"
Cc1cc(O)n(CC[NH+]2CCOCC2)c(=O)c1C#N,"[-0.388273, 0.274189, -0.420246, 0.476478, -0.475581, -0.148543, -0.05491, -0.074242, 0.005946, -0.083442, 0.047292, -0.326596, 0.047292, -0.083442, 0.501383, -0.639806, -0.257995, 0.363878, -0.571671, 0.144201, 0.144201, 0.144201, 0.193009, 0.488257, 0.123655, 0.123655, 0.12741, 0.12741, 0.337242, 0.132596, 0.132596, 0.081166, 0.081166, 0.081166, 0.081166, 0.132596, 0.132596]"
CC(C)(C)OC(=O)N1CCc2nc(N)c(N)cc2C1,"[-0.431748, 0.456316, -0.431748, -0.431748, -0.356189, 0.696173, -0.674329, -0.24256, -0.011067, -0.212749, 0.200866, -0.567431, 0.348706, -0.732143, 0.148968, -0.717402, -0.208325, -0.031605, -0.027078, 0.125564, 0.125564, 0.125564, 0.125564, 0.125564, 0.125564, 0.125564, 0.125564, 0.125564, 0.082774, 0.082774, 0.099698, 0.099698, 0.361341, 0.361341, 0.35511, 0.35511, 0.136586, 0.080293, 0.080293]"
N#CC(C(=O)c1ccccc1Cl)c1cccs1,"[-0.489911, 0.354443, -0.165865, 0.480974, -0.46954, -0.103327, -0.09719, -0.096865, -0.065156, -0.156436, 0.129204, -0.115894, -0.012154, -0.154779, -0.107637, -0.176492, 0.06094, 0.214001, 0.14232, 0.120007, 0.122872, 0.145886, 0.141275, 0.131822, 0.1675]"
CC(=O)Nc1cccc(C(C(F)(F)F)C(F)(F)F)c1,"[-0.490147, 0.683296, -0.721403, -0.42493, 0.253186, -0.206862, -0.062766, -0.183798, 0.121778, -0.431965, 0.789161, -0.246833, -0.246833, -0.246833, 0.789161, -0.246833, -0.246833, -0.246833, -0.24786, 0.166653, 0.166653, 0.166653, 0.360921, 0.126275, 0.117481, 0.11785, 0.22578, 0.165883]"
Nc1c(I)cncc1OC1CC1,"[-0.622138, 0.219664, -0.11768, -0.073209, 0.06124, -0.440248, -0.033259, 0.113627, -0.242042, 0.158902, -0.267602, -0.267602, 0.355795, 0.355795, 0.098429, 0.109649, 0.078661, 0.128004, 0.128004, 0.128004, 0.128004]"
CCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1CC,"[-0.363244, 0.124662, -0.274083, 0.595365, -0.639506, -0.313797, 0.279173, -0.110896, -0.201068, 0.135725, -0.218821, -0.101055, -0.153129, -0.148385, 0.021781, -0.209096, 0.188924, -0.392927, -0.423737, 0.724625, -0.743431, -0.471432, 0.178961, -0.146267, -0.321687, 0.117428, 0.117428, 0.117428, 0.065645, 0.065645, 0.109607, 0.109607, 0.12367, 0.104711, 0.102279, 0.11312, 0.099516, 0.099516, 0.035887, 0.118472, 0.118472, 0.118472, 0.345855, 0.365174, 0.061805, 0.080684, 0.080684, 0.104079, 0.104079, 0.104079]"
Cc1cc2n(CC3(O)CCC(C)CC3)c(C)cc(=O)n2n1,"[-0.389459, 0.311587, -0.388839, 0.244524, -0.064161, -0.120132, 0.332812, -0.618713, -0.228922, -0.149684, 0.080733, -0.369887, -0.149684, -0.228922, 0.314905, -0.418696, -0.436689, 0.541357, -0.674567, 0.010245, -0.48429, 0.137817, 0.137817, 0.137817, 0.172365, 0.119494, 0.119494, 0.416884, 0.090914, 0.090914, 0.074698, 0.074698, 0.042307, 0.102731, 0.102731, 0.102731, 0.074698, 0.074698, 0.090914, 0.090914, 0.153299, 0.153299, 0.153299, 0.171952]"
O=C1[C@@H](OC)[C@H](OCc2ccccc2)C[C@@H](O)C1,"[-0.54105, 0.506261, 0.000273, -0.284554, -0.130593, 0.163901, -0.341384, 0.024426, 0.060998, -0.155728, -0.097864, -0.114911, -0.094805, -0.150216, -0.282083, 0.295658, -0.652078, -0.354815, 0.11538, 0.091731, 0.108849, 0.086722, 0.066668, 0.075135, 0.085771, 0.112698, 0.106293, 0.105818, 0.106273, 0.098313, 0.112653, 0.109087, 0.032865, 0.442759, 0.135342, 0.156206]"
CNc1nc2[nH]c(O)c(Br)c(=O)c2s1,"[-0.171681, -0.276052, 0.34959, -0.586362, 0.380697, -0.34666, 0.450237, -0.498013, -0.268177, -0.068255, 0.424567, -0.69549, -0.270742, 0.014244, 0.112735, 0.112735, 0.112735, 0.371299, 0.397551, 0.455041]"
COc1ccccc1C=CC[N@H+]1C[C@@H](C)O[C@@H](C)C1,"[-0.134277, -0.226365, 0.219572, -0.242475, -0.068495, -0.141912, -0.120353, -0.022324, -0.11134, -0.137218, -0.037218, 0.003327, -0.124578, 0.223264, -0.394605, -0.378575, 0.223264, -0.394605, -0.124578, 0.107731, 0.107731, 0.107731, 0.125915, 0.110545, 0.107724, 0.112928, 0.110299, 0.130554, 0.122555, 0.122555, 0.332192, 0.130101, 0.130101, 0.055796, 0.126506, 0.126506, 0.126506, 0.055796, 0.126506, 0.126506, 0.126506, 0.130101, 0.130101]"
S(=O)(=O)(NC(=O)C[N+](C)(C)C)c1ccccc1,"[1.230392, -0.61895, -0.617809, -0.587985, 0.643356, -0.5851, -0.241201, 0.297209, -0.281627, -0.278023, -0.284036, -0.13471, -0.063709, -0.08481, -0.044809, -0.084401, -0.069027, 0.399437, 0.190417, 0.190673, 0.158269, 0.142933, 0.150431, 0.149912, 0.158036, 0.141368, 0.158085, 0.154491, 0.156775, 0.133356, 0.130739, 0.121733, 0.130016, 0.138568]"
O=C1NC(c2ccccc2)(C)CC(c2ccccc2)=C1C#N,"[-0.693471, 0.589723, -0.457079, 0.289149, 0.024707, -0.147291, -0.090534, -0.102518, -0.093273, -0.148146, -0.421122, -0.289324, 0.18403, 0.035464, -0.126931, -0.090653, -0.091896, -0.088533, -0.1351, -0.185649, 0.344594, -0.506813, 0.358966, 0.125837, 0.106312, 0.105574, 0.108112, 0.124992, 0.120309, 0.13042, 0.131477, 0.1561, 0.144669, 0.124308, 0.115055, 0.110226, 0.116126, 0.122181]"
Cn1nc(-c2ccncc2)nc1C1([NH+]2CCOCC2)CCCCC1,"[-0.264879, 0.195951, -0.395223, 0.279971, 0.073967, -0.16454, 0.107392, -0.429679, 0.107392, -0.16454, -0.441245, 0.161418, 0.178499, -0.067136, -0.087534, 0.04378, -0.335948, 0.04378, -0.087534, -0.223801, -0.111496, -0.123318, -0.111496, -0.223801, 0.14711, 0.14711, 0.14711, 0.132534, 0.100631, 0.100631, 0.132534, 0.322833, 0.135316, 0.135316, 0.090122, 0.090122, 0.090122, 0.090122, 0.135316, 0.135316, 0.114243, 0.114243, 0.077004, 0.077004, 0.071391, 0.071391, 0.077004, 0.077004, 0.114243, 0.114243]"
O=C(Nc1ccccn1)NC1CCCCC12OCCO2,"[-0.673604, 0.706759, -0.481831, 0.418596, -0.247273, -0.014574, -0.18775, 0.119126, -0.496846, -0.489513, 0.056781, -0.168158, -0.11922, -0.113652, -0.250136, 0.406469, -0.373123, 0.049646, 0.049646, -0.373123, 0.361405, 0.13436, 0.121735, 0.12364, 0.090012, 0.332541, 0.075779, 0.082687, 0.082687, 0.069638, 0.069638, 0.073236, 0.073236, 0.100916, 0.100916, 0.072339, 0.072339, 0.072339, 0.072339]"
CN(c1nnc(SCC(=O)[O-])n1C)C1CCOCC1,"[-0.216284, -0.214242, 0.355515, -0.417557, -0.404028, 0.214575, -0.031279, -0.288385, 0.76146, -0.819988, -0.819408, -0.054845, -0.213286, 0.134827, -0.232876, 0.07665, -0.366662, 0.07665, -0.232876, 0.109898, 0.109898, 0.109898, 0.13684, 0.13684, 0.131204, 0.131204, 0.131204, 0.057608, 0.094673, 0.094673, 0.064688, 0.064688, 0.064688, 0.064688, 0.094673, 0.094673]"
N#CC1CCCCC1OC(=O)c1cc(N2CCCC2=O)ccc1Cl,"[-0.542392, 0.357673, -0.075411, -0.141966, -0.129003, -0.114387, -0.19495, 0.19369, -0.311954, 0.627993, -0.580535, -0.108861, -0.192445, 0.19547, -0.153956, -0.027566, -0.119752, -0.273945, 0.558476, -0.642552, -0.147739, -0.139142, 0.122391, -0.109221, 0.136632, 0.095651, 0.095651, 0.074979, 0.074979, 0.07619, 0.07619, 0.099613, 0.099613, 0.071288, 0.150326, 0.087174, 0.087174, 0.090732, 0.090732, 0.130645, 0.130645, 0.133811, 0.148054]"
Fc1c(-n2nc(OC3CC[NH2+]CC3)c3c2cccc3)c(O)ccc1,"[-0.14738, 0.2489, -0.097801, 0.098332, -0.446141, 0.330546, -0.268218, 0.201392, -0.226408, 0.003072, -0.196173, 0.007061, -0.234699, -0.126756, 0.113093, -0.176992, -0.079676, -0.129951, -0.093213, 0.291408, -0.512242, -0.269352, -0.034928, -0.274169, 0.062826, 0.116662, 0.108567, 0.106428, 0.107301, 0.372773, 0.371419, 0.108502, 0.10917, 0.102514, 0.112813, 0.124839, 0.112499, 0.109035, 0.118605, 0.465292, 0.147364, 0.11513, 0.148559]"
Cc1cc(N)nc2c1NC(=O)c1cccnc1N2C1CC1,"[-0.370108, 0.160958, -0.344817, 0.46963, -0.708841, -0.5477, 0.276421, -0.010615, -0.372574, 0.577047, -0.697912, -0.176506, -0.016098, -0.163183, 0.129057, -0.431943, 0.337514, -0.257509, 0.100548, -0.250292, -0.250292, 0.130039, 0.130039, 0.130039, 0.145909, 0.371725, 0.371725, 0.356987, 0.128006, 0.134701, 0.099583, 0.051725, 0.124184, 0.124184, 0.124184, 0.124184]"
[O-]c1ccnc(NCc2cccc(Cl)c2F)c1,"[-0.829693, 0.450925, -0.385477, 0.103199, -0.603183, 0.408338, -0.435152, 0.015151, -0.017836, -0.122116, -0.096313, -0.146716, 0.033464, -0.112719, 0.182082, -0.13899, -0.487081, 0.127261, 0.08077, 0.321255, 0.067001, 0.067001, 0.11562, 0.120873, 0.1385, 0.143836]"
CC(C)(C)Nc1nc(=O)c(Cc2ccccc2)n[nH]1,"[-0.423851, 0.403991, -0.423851, -0.423851, -0.44405, 0.556989, -0.670615, 0.535076, -0.686038, 0.108372, -0.217619, 0.106972, -0.164885, -0.095472, -0.115092, -0.095472, -0.164885, -0.184327, -0.220878, 0.127682, 0.127682, 0.127682, 0.127682, 0.127682, 0.127682, 0.127682, 0.127682, 0.127682, 0.359775, 0.115492, 0.115492, 0.112784, 0.107287, 0.107285, 0.107287, 0.112784, 0.332165]"
CC(=O)N1CCn2c(-c3ccccc3)cnc2C12CC[NH2+]CC2,"[-0.490461, 0.603869, -0.647375, -0.225032, -0.056013, -0.048046, -0.058203, 0.057348, 0.041595, -0.134925, -0.09423, -0.102249, -0.090595, -0.141551, -0.10024, -0.462533, 0.210057, 0.183303, -0.241244, 0.015079, -0.192644, 0.017695, -0.233959, 0.152404, 0.162926, 0.161531, 0.095489, 0.128033, 0.102236, 0.113927, 0.112444, 0.111193, 0.10854, 0.107977, 0.117035, 0.13203, 0.115221, 0.11844, 0.088512, 0.106458, 0.377462, 0.367369, 0.106306, 0.07591, 0.117049, 0.111862]"
COCCCCNc1cccc(F)c1I,"[-0.132817, -0.323722, 0.067519, -0.164155, -0.140958, 0.03283, -0.405306, 0.243812, -0.239633, -0.041668, -0.279763, 0.290484, -0.158438, -0.208587, -0.04699, 0.092078, 0.092078, 0.092078, 0.054148, 0.054148, 0.082627, 0.082627, 0.084523, 0.084523, 0.066043, 0.066043, 0.273075, 0.122556, 0.116685, 0.144161]"
O(c1cc2c3c([nH]c2cc1)c(C)c1c(c3C)C[NH+](C)CC1)C,"[-0.268681, 0.231995, -0.26264, -0.006641, -0.120755, 0.117346, -0.361111, 0.160575, -0.175992, -0.234636, 0.002192, -0.354784, 0.000553, -0.083991, 0.091545, -0.360359, -0.066249, 0.038262, -0.242484, -0.029514, -0.179906, -0.122388, 0.125035, 0.366456, 0.130669, 0.12259, 0.116059, 0.131081, 0.115152, 0.12347, 0.119306, 0.126966, 0.113989, 0.122139, 0.341361, 0.146019, 0.140362, 0.140901, 0.115631, 0.113426, 0.100331, 0.109268, 0.109456, 0.099103, 0.098892]"
s1c2n(nc1CC#N)c1c(cc(OC)cc1)c2CCNC(=O)C,"[0.022877, -0.00046, 0.101878, -0.275361, 0.176347, -0.251487, 0.391562, -0.534128, 0.06177, 0.001512, -0.26834, 0.248444, -0.258631, -0.128121, -0.240029, -0.136419, -0.07361, -0.152577, 0.030704, -0.42461, 0.667149, -0.766352, -0.485676, 0.210198, 0.210198, 0.134771, 0.10501, 0.10501, 0.10501, 0.12938, 0.129277, 0.100587, 0.100587, 0.067627, 0.067627, 0.352958, 0.15844, 0.15844, 0.15844]"
O=C(OC(C)(C)C)N1[C@H](n2c(=O)[nH]c(=O)cc2)[C@@H](O)C[C@H]1CO,"[-0.635511, 0.701478, -0.350251, 0.455579, -0.433508, -0.433508, -0.433508, -0.29662, 0.145834, -0.205483, 0.678332, -0.668495, -0.471515, 0.628693, -0.676565, -0.360036, 0.127304, 0.221937, -0.62087, -0.266446, 0.106582, 0.064759, -0.613995, 0.126633, 0.126633, 0.126633, 0.126633, 0.126633, 0.126633, 0.126633, 0.126633, 0.126633, 0.09405, 0.407713, 0.173602, 0.148893, 0.077023, 0.42633, 0.117819, 0.117819, 0.06777, 0.064415, 0.064415, 0.436268]"
CN(C)C(=O)NC(Nc1nc[nH]n1)C(Cl)(Cl)Cl,"[-0.219044, -0.171522, -0.219044, 0.652589, -0.677654, -0.504451, 0.218844, -0.459389, 0.478568, -0.583807, 0.174655, -0.10744, -0.490599, 0.231781, -0.106932, -0.106932, -0.106932, 0.112164, 0.112164, 0.112164, 0.112164, 0.112164, 0.112164, 0.349742, 0.097142, 0.352954, 0.152061, 0.372423]"
Clc1ccc([C@H]2[C@H](C(=O)O[C@@H](CF)C)[C@H]3[N@H+](C)[C@@H](C2)CC3)cc1,"[-0.157794, 0.152179, -0.159182, -0.126612, 0.063575, -0.02068, -0.227643, 0.640317, -0.603999, -0.297542, 0.203582, 0.044469, -0.20131, -0.400412, 0.102762, 0.012355, -0.247162, 0.12389, -0.230112, -0.189264, -0.18606, -0.119754, -0.164332, 0.13263, 0.134683, 0.073081, 0.144337, 0.067331, 0.082451, 0.084986, 0.12375, 0.135785, 0.130353, 0.106858, 0.329809, 0.146904, 0.147858, 0.145665, 0.098192, 0.108466, 0.11704, 0.09848, 0.116061, 0.106792, 0.100321, 0.119561, 0.137334]"
COc1ncc(CN2C[C@@H]3CCC[C@H](C2)[C@@]3(O)c2cccnc2)cn1,"[-0.121067, -0.263869, 0.575807, -0.534994, 0.143942, -0.041351, -0.083671, -0.171087, -0.050529, -0.078596, -0.143329, -0.116171, -0.146196, -0.064336, -0.04307, 0.269433, -0.621736, -0.027736, -0.073047, -0.141691, 0.095427, -0.434016, 0.070709, 0.129348, -0.491652, 0.107209, 0.106831, 0.120941, 0.110555, 0.082824, 0.084683, 0.041942, 0.073191, 0.075754, 0.075659, 0.065064, 0.064075, 0.05476, 0.066097, 0.076726, 0.071952, 0.070613, 0.036408, 0.423843, 0.127138, 0.128686, 0.092988, 0.092395, 0.113144]"
CCC(C)c1ccccc1OCc1nc(N)nc(C)c1C(=O)NC,"[-0.323571, -0.101923, 0.047749, -0.356688, -0.035282, -0.13835, -0.142061, -0.090313, -0.227031, 0.194782, -0.250731, -0.014349, 0.274524, -0.512464, 0.618032, -0.6685, -0.593878, 0.380676, -0.416055, -0.309859, 0.574424, -0.725774, -0.352973, -0.174519, 0.098886, 0.098886, 0.098886, 0.065469, 0.065469, 0.053481, 0.105268, 0.105268, 0.105268, 0.108036, 0.105036, 0.106753, 0.1267, 0.106815, 0.106815, 0.384954, 0.384954, 0.141275, 0.141275, 0.141275, 0.367952, 0.108471, 0.108471, 0.108471]"
CC1CC([NH3+])(CC(=O)[O-])CC(C)N1C(=O)OC(C)(C)C,"[-0.4003, 0.19744, -0.284963, 0.33547, -0.502983, -0.380778, 0.735718, -0.834611, -0.771917, -0.284963, 0.19744, -0.4003, -0.275392, 0.693854, -0.690569, -0.349339, 0.453006, -0.430087, -0.430087, -0.430087, 0.119635, 0.119635, 0.119635, 0.054578, 0.118662, 0.118662, 0.384208, 0.384208, 0.384208, 0.138167, 0.138167, 0.118662, 0.118662, 0.054578, 0.119635, 0.119635, 0.119635, 0.124763, 0.124763, 0.124763, 0.124763, 0.124763, 0.124763, 0.124763, 0.124763, 0.124763]"
Cc1c(C)c(C)c(S(=O)(=O)N=C(N)N)c(C)c1C,"[-0.368804, 0.074579, 0.036593, -0.363707, 0.115636, -0.372275, -0.261614, 1.257726, -0.672428, -0.691999, -0.818886, 0.725484, -0.720141, -0.734519, 0.118327, -0.372021, 0.03714, -0.365518, 0.123331, 0.123556, 0.127119, 0.120893, 0.122138, 0.121756, 0.12141, 0.122487, 0.126405, 0.364572, 0.394501, 0.375577, 0.399038, 0.114908, 0.124185, 0.128588, 0.122663, 0.12084, 0.12246]"
CN(Cc1c(O)nc2ccccn2c1=O)c1ccccc1,"[-0.227367, -0.14417, -0.002568, -0.29527, 0.501889, -0.475733, -0.61621, 0.389796, -0.204751, -0.008959, -0.159407, 0.05318, -0.110239, 0.485017, -0.634242, 0.180725, -0.221162, -0.088182, -0.159674, -0.092748, -0.224519, 0.103855, 0.103855, 0.103855, 0.085387, 0.085387, 0.474188, 0.149336, 0.138389, 0.148333, 0.129754, 0.108999, 0.106543, 0.101172, 0.106543, 0.108999]"
O=C(c1cccc2cccc(O)c12)N1CCCCC1,"[-0.72265, 0.506183, -0.059218, -0.125327, -0.090459, -0.169838, 0.087983, -0.169838, -0.062541, -0.26779, 0.291026, -0.497113, -0.074307, -0.144509, -0.01686, -0.144895, -0.120773, -0.144895, -0.01686, 0.123979, 0.113819, 0.114478, 0.114478, 0.108868, 0.143522, 0.453129, 0.074699, 0.074699, 0.083182, 0.083182, 0.069444, 0.069444, 0.083182, 0.083182, 0.074699, 0.074699]"
CC1(C)CN(c2cccc(N3CC(C)(C)C3=O)n2)C1=O,"[-0.377046, 0.12044, -0.377046, -0.098568, -0.184804, 0.365569, -0.260307, -0.002036, -0.260307, 0.365569, -0.184804, -0.098568, 0.12044, -0.377046, -0.377046, 0.490363, -0.571895, -0.482334, 0.490363, -0.571895, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.106874, 0.106874, 0.130989, 0.127222, 0.130989, 0.106874, 0.106874, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189]"
Cc1cccc(Nc2[nH+]ccc(N(C)C)c2C#N)c1,"[-0.372679, 0.17969, -0.17628, -0.068497, -0.209914, 0.226944, -0.37897, 0.405434, -0.277414, 0.125866, -0.285394, 0.246258, 0.035488, -0.237914, -0.240449, -0.24779, 0.334215, -0.518852, -0.249225, 0.120919, 0.120919, 0.120919, 0.115947, 0.114295, 0.13685, 0.356903, 0.357732, 0.171601, 0.164657, 0.130737, 0.130737, 0.130737, 0.130737, 0.130737, 0.130737, 0.144314]"
CCCC(CC)n1nnnc1-c1cc(N)cc(N)c1,"[-0.324146, -0.067255, -0.186011, 0.09844, -0.131863, -0.323572, 0.068829, -0.142859, -0.150362, -0.385742, 0.253127, 0.043117, -0.316574, 0.336103, -0.708468, -0.372629, 0.336103, -0.708468, -0.316574, 0.100823, 0.100823, 0.100823, 0.070245, 0.070245, 0.085428, 0.085428, 0.07382, 0.087526, 0.087526, 0.103788, 0.103788, 0.103788, 0.129564, 0.356019, 0.356019, 0.141549, 0.356019, 0.356019, 0.129564]"
N#Cc1c(I)nc2c(c1C#N)CCC2,"[-0.436894, 0.300325, -0.044676, 0.181645, -0.025805, -0.372778, 0.28779, 0.03643, 0.033573, 0.304429, -0.417829, -0.170201, -0.103277, -0.209332, 0.111454, 0.111455, 0.08539, 0.084224, 0.122504, 0.121575]"
Clc1cc2c(cc1)OCCC21C(=O)NC(=O)NC1=O,"[-0.150466, 0.137478, -0.191563, -0.050624, 0.224181, -0.184169, -0.130015, -0.267724, 0.071667, -0.196449, -0.122451, 0.597981, -0.57425, -0.493668, 0.750132, -0.643538, -0.504625, 0.590154, -0.558886, 0.15156, 0.141938, 0.137218, 0.09592, 0.073538, 0.121826, 0.138214, 0.413465, 0.423157]"
Cc1cc(-n2nc(C3CCCCC3)cc2C(=O)[O-])no1,"[-0.420701, 0.340884, -0.379435, 0.285797, 0.103783, -0.392769, 0.204669, -0.022252, -0.145587, -0.122908, -0.125844, -0.120119, -0.150709, -0.312852, 0.016473, 0.701245, -0.800935, -0.799184, -0.36492, -0.080622, 0.151147, 0.151884, 0.156735, 0.19089, 0.076989, 0.072059, 0.072326, 0.066579, 0.067927, 0.068169, 0.063914, 0.066603, 0.066325, 0.069146, 0.073534, 0.171758]"
C=CCN(c1ccccc1)c1nccc(OCC(=O)[O-])n1,"[-0.341735, -0.052606, -0.010508, -0.185248, 0.170296, -0.179848, -0.087955, -0.110995, -0.088734, -0.185207, 0.524403, -0.527702, 0.197159, -0.373001, 0.476038, -0.267375, -0.089057, 0.719969, -0.830931, -0.810983, -0.605211, 0.142451, 0.138795, 0.105791, 0.090105, 0.085901, 0.132321, 0.11351, 0.110992, 0.115001, 0.128237, 0.104448, 0.160091, 0.108811, 0.122774]"
O=C(COc1ccccc1)Oc1nc2ccccc2o1,"[-0.489121, 0.65702, -0.115382, -0.258169, 0.264796, -0.233472, -0.070878, -0.143326, -0.070878, -0.233472, -0.311048, 0.600829, -0.56777, 0.152146, -0.157698, -0.101952, -0.093977, -0.187027, 0.179109, -0.24912, 0.161212, 0.161212, 0.13535, 0.108521, 0.106119, 0.108521, 0.13535, 0.135419, 0.11169, 0.117361, 0.148638]"
o1c(-[n+]2c(C=NO)cccc2)ccc1-[n+]1c(C=NO)cccc1,"[-0.205595, 0.265936, 0.024336, 0.212344, -0.061674, -0.104854, -0.401192, -0.155694, 0.036898, -0.117656, 0.067229, -0.194874, -0.193876, 0.265511, 0.023599, 0.20773, -0.059285, -0.091313, -0.393836, -0.150516, 0.031107, -0.117859, 0.063607, 0.161481, 0.456877, 0.176421, 0.164836, 0.176569, 0.189496, 0.205421, 0.207359, 0.152136, 0.458244, 0.169551, 0.165357, 0.176101, 0.190077]"
Cc1cc(C)n(C(=O)C(C#N)=NNc2cc(Cl)cc(Cl)c2)n1,"[-0.401299, 0.338248, -0.338721, 0.247301, -0.41603, -0.004566, 0.478573, -0.476714, 0.098732, 0.255447, -0.341331, -0.149255, -0.304885, 0.257837, -0.278501, 0.195606, -0.129332, -0.272595, 0.197869, -0.12437, -0.285647, -0.436022, 0.142819, 0.144837, 0.14627, 0.186302, 0.153522, 0.159944, 0.143896, 0.34966, 0.165269, 0.155657, 0.14148]"
O=S1(=O)NC(c2ccc(Cl)nc2)=Nc2ccccc21,"[-0.628703, 1.262663, -0.628703, -0.532188, 0.418617, -0.063204, -0.01303, -0.19531, 0.320682, -0.125963, -0.419012, 0.104019, -0.533573, 0.263075, -0.165185, -0.048464, -0.100907, -0.064353, -0.221963, 0.40884, 0.134946, 0.171462, 0.128346, 0.138342, 0.124786, 0.129097, 0.135683]"
S=C(N1[N][C](c2sccc2)C[C@@H]1c1sccc1)N,"[-0.801821, 0.458374, -0.011075, -0.297238, 0.223029, -0.070305, 0.080419, -0.163996, -0.11929, -0.123561, -0.249529, 0.10881, -0.039684, 0.057356, -0.189004, -0.120441, -0.163267, -0.602122, 0.169645, 0.137054, 0.142893, 0.138193, 0.138193, 0.104829, 0.163737, 0.131735, 0.134718, 0.381174, 0.381174]"
S=C1SN(Cc2occc2)C(=O)/C1=C/c1cc2c(cc1)OCO2,"[-0.28611, 0.08909, 0.125944, -0.1811, -0.083882, 0.179669, -0.179536, 0.026456, -0.199857, -0.244363, 0.502917, -0.6087, -0.10447, 0.04821, 0.076192, -0.245129, 0.168367, 0.157912, -0.194132, -0.149929, -0.277008, 0.222032, -0.275488, 0.131784, 0.131784, 0.127653, 0.149057, 0.157122, 0.132802, 0.154388, 0.146421, 0.120226, 0.090839, 0.090839]"
Cn1nnc2c(Br)cc(-c3cccnc3)cc12,"[-0.265112, 0.17393, -0.151684, -0.329056, 0.070674, 0.075074, -0.09243, -0.19517, 0.098166, 0.017664, -0.077083, -0.134457, 0.100073, -0.417792, 0.064005, -0.208027, 0.085865, 0.14473, 0.14473, 0.14473, 0.144253, 0.130752, 0.131855, 0.093872, 0.100833, 0.149606]"
O=C(NCc1cc(Cl)nnc1Cl)c1ccccc1,"[-0.680873, 0.562219, -0.394208, -0.003037, 0.070873, -0.163817, 0.270558, -0.088079, -0.252115, -0.240521, 0.211056, -0.064144, -0.044822, -0.118813, -0.090021, -0.094531, -0.090021, -0.118813, 0.351975, 0.104744, 0.104744, 0.19626, 0.117584, 0.112173, 0.111873, 0.112173, 0.117584]"
OC1Cc2ccccc2C1n1cc(-c2nccs2)nn1,"[-0.649957, 0.246569, -0.243236, 0.081493, -0.152179, -0.095576, -0.107082, -0.130767, -0.016709, -0.009142, 0.157319, -0.119498, 0.077414, 0.149835, -0.427076, 0.049025, -0.216437, 0.091922, -0.311928, -0.171131, 0.448384, 0.043492, 0.107513, 0.107513, 0.117343, 0.105787, 0.109465, 0.114499, 0.128034, 0.201175, 0.128025, 0.18591]"
N#CCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,"[-0.541515, 0.413713, -0.365668, 0.677879, -0.580044, -0.27381, -0.100285, 0.617208, -0.599587, -0.429814, 0.360628, -0.386479, 0.105234, -0.18949, 0.773724, -0.259865, -0.250663, -0.253213, -0.082268, 0.018799, -0.069171, 0.233494, 0.233494, 0.153233, 0.153233, 0.349405, 0.120052, 0.171775]"
[O-]C(=O)C1(C)C(C)C2C(C3(C)C(=CC(=O)C=C3)CC2)CC1,"[-0.830597, 0.688744, -0.840181, 0.021399, -0.353645, 0.018124, -0.355984, -0.02782, -0.03525, 0.100707, -0.369329, 0.168003, -0.333636, 0.513135, -0.659745, -0.259174, -0.029033, -0.181595, -0.135991, -0.159783, -0.157875, 0.107664, 0.112589, 0.109634, 0.051414, 0.101513, 0.108328, 0.101622, 0.059105, 0.048279, 0.12238, 0.11971, 0.13002, 0.138218, 0.135675, 0.116315, 0.10142, 0.097399, 0.081873, 0.073259, 0.082341, 0.077752, 0.07487, 0.068146]"
COc1ccc(I)c2c(=O)cc(C(=O)[O-])[nH]c12,"[-0.130601, -0.26028, 0.164136, -0.160454, -0.11997, 0.050538, -0.104951, -0.120895, 0.454156, -0.651984, -0.321396, 0.14148, 0.66478, -0.766599, -0.779505, -0.263008, 0.131189, 0.105575, 0.105575, 0.105575, 0.160747, 0.13115, 0.147546, 0.317197]"
Cc1csc(N(CCC(N)=[NH2+])c2ccccc2)n1,"[-0.387573, 0.292854, -0.341652, 0.004773, 0.280892, -0.164913, -0.00982, -0.297977, 0.595348, -0.656055, -0.632508, 0.172259, -0.182467, -0.080725, -0.112711, -0.080725, -0.182467, -0.533472, 0.128747, 0.128747, 0.128747, 0.176058, 0.106692, 0.106692, 0.149593, 0.149593, 0.417083, 0.417083, 0.408181, 0.408181, 0.132169, 0.109705, 0.10779, 0.109705, 0.132169]"
[O-]C(=O)C1C(=O)NCCCCc2c(cccc2)CCC1,"[-0.85285, 0.729519, -0.803253, -0.24367, 0.591441, -0.720881, -0.406204, 0.030148, -0.152475, -0.11968, -0.16386, 0.051585, 0.054593, -0.162003, -0.115509, -0.119087, -0.154993, -0.158301, -0.118372, -0.126093, 0.117733, 0.342726, 0.069497, 0.07749, 0.081449, 0.071113, 0.075737, 0.070404, 0.085474, 0.076389, 0.106204, 0.103951, 0.104864, 0.107969, 0.084835, 0.080726, 0.059574, 0.077191, 0.071426, 0.095192]"
s1c([C@@H]2S[C@H](CO)[C@H](O)[C@H]2O)cc(C(=O)N)c1,"[0.085051, 0.006633, -0.054028, -0.210344, -0.071239, 0.12409, -0.632742, 0.182194, -0.600378, 0.182299, -0.632558, -0.185083, -0.068042, 0.623876, -0.732485, -0.698241, -0.195377, 0.125866, 0.08667, 0.061097, 0.061097, 0.437468, 0.053269, 0.434931, 0.060925, 0.446401, 0.137235, 0.392031, 0.392031, 0.18735]"
[NH3+]CC1(C2CS(=O)(=O)c3ccccc32)CCOC1,"[-0.429869, -0.031595, 0.078479, -0.041026, -0.359696, 1.175824, -0.677312, -0.677312, -0.169807, -0.06707, -0.095332, -0.057139, -0.136023, 0.06933, -0.23916, 0.077608, -0.349096, -0.001563, 0.392987, 0.392987, 0.392987, 0.11825, 0.11825, 0.113115, 0.177633, 0.177633, 0.135758, 0.126354, 0.121294, 0.143391, 0.110241, 0.110241, 0.063595, 0.063595, 0.086223, 0.086223]"
Cc1cc(C)c(-c2cc(=O)c(C(=O)[O-])cn2C)c(C)c1,"[-0.373761, 0.179694, -0.24498, 0.144245, -0.378017, -0.128022, 0.195848, -0.333612, 0.446832, -0.725657, -0.246475, 0.733812, -0.819408, -0.819749, 0.003682, 0.056754, -0.250557, 0.14168, -0.375753, -0.242533, 0.118908, 0.118908, 0.118908, 0.117002, 0.121823, 0.121823, 0.121823, 0.155587, 0.160535, 0.132728, 0.132728, 0.132728, 0.121823, 0.121823, 0.121823, 0.117002]"
CC(C)[NH+]1CC(c2ccc3c(c2)OCO3)C2C1C1CC[NH+]2CC1,"[-0.400189, 0.197308, -0.400189, -0.03374, -0.097483, -0.088066, 0.070751, -0.168346, -0.190951, 0.149857, 0.164862, -0.26053, -0.281918, 0.22568, -0.282726, 0.053791, 0.028046, -0.031707, -0.181482, -0.041823, -0.00027, -0.041823, -0.181482, 0.132207, 0.132207, 0.132207, 0.096378, 0.132207, 0.132207, 0.132207, 0.301803, 0.13662, 0.13662, 0.129694, 0.125748, 0.142686, 0.159352, 0.090453, 0.090453, 0.121381, 0.12752, 0.096158, 0.105272, 0.105272, 0.119272, 0.119272, 0.34615, 0.119272, 0.119272, 0.105272, 0.105272]"
CS(=O)(=O)Nc1ccc(OC2CC2)c(S(N)(=O)=O)n1,"[-0.57814, 1.341226, -0.659265, -0.659265, -0.58687, 0.397365, -0.168876, -0.139532, 0.217721, -0.25407, 0.159563, -0.265751, -0.265751, -0.050679, 1.288627, -0.823702, -0.680387, -0.680387, -0.409589, 0.223604, 0.223604, 0.223604, 0.391345, 0.151709, 0.158048, 0.086926, 0.129796, 0.129796, 0.129796, 0.129796, 0.419867, 0.419867]"
O=c1[nH]nc(-c2cccs2)c2sc(N3CCOCC3)nc12,"[-0.69291, 0.486871, -0.176241, -0.266899, 0.161104, -0.057308, -0.144092, -0.113689, -0.179361, 0.071012, -0.094922, 0.031378, 0.288188, -0.061223, -0.069971, 0.050146, -0.350091, 0.050146, -0.069971, -0.500482, 0.086451, 0.369178, 0.139578, 0.136188, 0.168943, 0.105171, 0.105171, 0.079323, 0.079323, 0.079323, 0.079323, 0.105171, 0.105171]"
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]"
Cc1cc(S(=O)(=O)N2CCNCC2)c(C)n1C(C)C,"[-0.389272, 0.196488, -0.275479, -0.293102, 1.194756, -0.686651, -0.686651, -0.310711, -0.04471, -0.001461, -0.50949, -0.001461, -0.04471, 0.222538, -0.407744, -0.07988, 0.218551, -0.393452, -0.393452, 0.131533, 0.131533, 0.131533, 0.147851, 0.079849, 0.079849, 0.080736, 0.080736, 0.283287, 0.080736, 0.080736, 0.079849, 0.079849, 0.140528, 0.140528, 0.140528, 0.064573, 0.121944, 0.121944, 0.121944, 0.121944, 0.121944, 0.121944]"
CCC(C(=O)[O-])[NH+](C)Cc1ccc(Br)s1,"[-0.315134, -0.111371, -0.027096, 0.668628, -0.756178, -0.775076, 0.017383, -0.248702, -0.09162, -0.003116, -0.140269, -0.162371, 0.010789, -0.052249, 0.054107, 0.104687, 0.104687, 0.104687, 0.085838, 0.085838, 0.129083, 0.268949, 0.146777, 0.146777, 0.146777, 0.149256, 0.149256, 0.155272, 0.154389]"
CCCc1nnc(Cl)n1-c1cccc2ncccc12,"[-0.323843, -0.055832, -0.218668, 0.327581, -0.359545, -0.394105, 0.307118, -0.021806, -0.140267, 0.127322, -0.152748, -0.05644, -0.155123, 0.22119, -0.446227, 0.137166, -0.13401, -0.071498, -0.045598, 0.102752, 0.102752, 0.102752, 0.070223, 0.070223, 0.11781, 0.11781, 0.153876, 0.126419, 0.125823, 0.097385, 0.138676, 0.128831]"
[NH3+]Cc1cc(-c2ccc(F)cc2F)cc2c1NCCC2,"[-0.438709, 0.014159, -0.068963, -0.184329, 0.037396, -0.078087, -0.083065, -0.258445, 0.3223, -0.166351, -0.364773, 0.280765, -0.154392, -0.186233, 0.010073, 0.141457, -0.409593, 0.036709, -0.151113, -0.149529, 0.39071, 0.396698, 0.396085, 0.114146, 0.109284, 0.115758, 0.123727, 0.148489, 0.181873, 0.112283, 0.304726, 0.0531, 0.069459, 0.085687, 0.07921, 0.088483, 0.081003]"
S=C(NN[C@H]1N(CC)C(=O)N(CC)[C@@H]1NNC(=S)N)N,"[-0.767718, 0.506467, -0.271927, -0.358025, 0.160422, -0.275753, 0.055329, -0.351129, 0.601071, -0.669024, -0.275753, 0.055329, -0.351129, 0.160422, -0.358025, -0.271927, 0.506467, -0.767718, -0.613905, -0.613905, 0.343809, 0.265132, 0.080875, 0.071, 0.071, 0.109957, 0.109957, 0.109957, 0.071, 0.071, 0.109957, 0.109957, 0.109957, 0.080875, 0.265132, 0.343809, 0.394263, 0.394263, 0.394263, 0.394263]"
O=C1CCCC1n1ccc2c(cnc3ncnn23)c1=O,"[-0.540582, 0.50961, -0.272169, -0.103647, -0.177299, -0.002879, -0.086025, 0.089613, -0.266378, 0.233812, -0.203826, 0.180236, -0.446801, 0.44134, -0.5573, 0.214287, -0.354739, 0.071661, 0.505429, -0.613748, 0.139105, 0.139105, 0.083333, 0.083333, 0.097282, 0.097282, 0.137173, 0.159034, 0.161524, 0.120633, 0.161597]"
CCOC(C[NH3+])COc1ccc(Cl)c(CC)c1,"[-0.370555, 0.123648, -0.356706, 0.131822, -0.011493, -0.442554, -0.019681, -0.262068, 0.264562, -0.235687, -0.130934, 0.062282, -0.145177, 0.075572, -0.113004, -0.318956, -0.267098, 0.114935, 0.114935, 0.114935, 0.053635, 0.053635, 0.070135, 0.109723, 0.109723, 0.401924, 0.401924, 0.401924, 0.094645, 0.094645, 0.138659, 0.130325, 0.082339, 0.082339, 0.1018, 0.1018, 0.1018, 0.140247]"
Cc1cc(=O)n2nc(C[NH+](C)C(C)C(=O)[O-])sc2n1,"[-0.417036, 0.404129, -0.400503, 0.545702, -0.63768, 0.006076, -0.241193, 0.174249, -0.125895, 0.03165, -0.257817, 0.01392, -0.373795, 0.676586, -0.770672, -0.79608, 0.093702, 0.279033, -0.487943, 0.146405, 0.146405, 0.146405, 0.179517, 0.181005, 0.181005, 0.320637, 0.150256, 0.150256, 0.150256, 0.129819, 0.133867, 0.133867, 0.133867]"
O=c1c2c(OC)cc(OC)c(CO)c2n(C)c2c1cccc2,"[-0.599233, 0.434271, -0.248228, 0.307488, -0.285484, -0.118698, -0.367076, 0.272264, -0.187129, -0.134232, -0.187366, 0.110316, -0.635196, 0.167419, -0.080409, -0.226789, 0.175259, -0.132621, -0.079592, -0.120246, -0.056416, -0.192889, 0.100451, 0.100451, 0.100451, 0.162284, 0.115329, 0.115329, 0.115329, 0.069037, 0.069037, 0.404018, 0.122948, 0.122948, 0.122948, 0.107141, 0.111884, 0.113893, 0.13111]"
[N@H+]1(C)[C@@H](CC=C2c3c(cccc3)Cc3c2cccc3)CCCC1,"[-0.005373, -0.241342, 0.124003, -0.187969, -0.130156, 0.010845, 0.009169, 0.066686, -0.157435, -0.10254, -0.110274, -0.145333, -0.206585, 0.06966, 0.017091, -0.130565, -0.112278, -0.10255, -0.156633, -0.191333, -0.118687, -0.159021, -0.025857, 0.343853, 0.145469, 0.141732, 0.138207, 0.092944, 0.086854, 0.109549, 0.105311, 0.112112, 0.103365, 0.106993, 0.110078, 0.106111, 0.10398, 0.098459, 0.109326, 0.106757, 0.113442, 0.095371, 0.099147, 0.077171, 0.077556, 0.09861, 0.087828, 0.105618, 0.110633]"
Cn1c(O)c(Sc2ccccc2C(=O)[O-])c(=O)c2ccccc12,"[-0.208213, -0.11134, 0.470469, -0.609833, -0.322144, -0.111089, 0.054421, -0.120162, -0.075509, -0.089516, -0.097969, -0.113651, 0.69326, -0.662698, -0.599, 0.401216, -0.717344, -0.121939, -0.082186, -0.135696, -0.066231, -0.204541, 0.170545, 0.115179, 0.115179, 0.115179, 0.380495, 0.123758, 0.11862, 0.11846, 0.128097, 0.104262, 0.11047, 0.111339, 0.118108]"
Cc1nc(Cl)ccc1N(C)CCc1ccncc1,"[-0.400488, 0.276603, -0.481664, 0.301492, -0.158234, -0.198767, -0.103593, 0.06585, -0.157413, -0.224376, -0.026719, -0.203264, 0.166566, -0.201855, 0.109803, -0.453852, 0.109803, -0.201855, 0.130324, 0.130324, 0.130324, 0.151976, 0.140971, 0.102547, 0.102547, 0.102547, 0.071056, 0.071056, 0.098423, 0.098423, 0.134066, 0.091658, 0.091658, 0.134066]"
Cn1cc(N2CCCC([NH+]3C4CCC3c3ccccc34)C2=O)cn1,"[-0.255106, 0.253941, -0.183325, 0.077201, -0.121759, -0.032156, -0.143321, -0.172633, 0.042509, -0.243588, 0.422513, -0.465224, -0.300084, -0.091019, 0.094728, -0.138024, -0.064381, -0.095935, -0.10044, -0.077046, 0.470637, -0.583395, -0.094116, -0.42978, 0.128557, 0.135427, 0.127396, 0.174321, 0.088405, 0.10864, 0.099685, 0.087359, 0.098464, 0.110949, 0.142979, 0.335917, 0.183407, 0.165761, 0.201094, 0.140902, 0.143173, 0.123412, 0.121529, 0.121158, 0.121476, 0.132513, 0.137281]"
O=S(=O)(Nc1ncccc1F)c1cccs1,"[-0.612028, 1.224706, -0.612028, -0.557773, 0.297537, -0.439857, 0.095016, -0.138583, -0.152452, 0.160071, -0.128595, -0.248595, -0.067721, -0.111737, -0.143216, 0.163568, 0.386476, 0.096064, 0.130969, 0.161645, 0.158428, 0.149608, 0.188497]"
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]"
O=C([O-])C1C2C[NH2+]C(c3ccc(Br)s3)C12,"[-0.823839, 0.748992, -0.843996, -0.21966, -0.073217, -0.003891, -0.237638, 0.132207, -0.047404, -0.136185, -0.164203, 0.006076, -0.055511, 0.066035, -0.117802, 0.142131, 0.120946, 0.11216, 0.11216, 0.368764, 0.368764, 0.126564, 0.150633, 0.154378, 0.113534]"
Oc1ccc(-c2nnc(SC3CC3(Cl)Cl)o2)cc1,"[-0.547792, 0.358059, -0.235495, -0.067864, -0.065764, 0.364675, -0.368865, -0.354134, 0.315067, 2e-05, -0.104472, -0.304943, 0.251028, -0.125723, -0.125723, -0.203221, -0.067864, -0.235495, 0.471246, 0.148082, 0.117676, 0.163843, 0.175953, 0.175953, 0.117676, 0.148082]"
CCOC(=O)C1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1,"[-0.371314, 0.125622, -0.279819, 0.6103, -0.570729, -0.162129, 0.741152, -0.249757, -0.249757, -0.249757, -0.1765, -0.008552, -0.23108, 0.689224, -0.68386, -0.353442, 0.455365, -0.431674, -0.431674, -0.431674, -0.008552, -0.1765, 0.121056, 0.121056, 0.121056, 0.07874, 0.07874, 0.116767, 0.116767, 0.081859, 0.081859, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.081859, 0.081859, 0.116767, 0.116767]"
O=C1NN(c2ccccc2)C[C@H]1C(O)(c1ccccc1)c1ccccc1,"[-0.663859, 0.581015, -0.34223, -0.120387, 0.150126, -0.172018, -0.091123, -0.134281, -0.091123, -0.172018, -0.059731, -0.203608, 0.266679, -0.538954, 0.008617, -0.136562, -0.094227, -0.111471, -0.094227, -0.136562, 0.008617, -0.136562, -0.094227, -0.111471, -0.094227, -0.136562, 0.364734, 0.118707, 0.104844, 0.099763, 0.104844, 0.118707, 0.09283, 0.09283, 0.131725, 0.401636, 0.113115, 0.106161, 0.106324, 0.106161, 0.113115, 0.113115, 0.106161, 0.106324, 0.106161, 0.113115]"
Brc1ccccc1-c1cn(C2CC2)c[nH+]1,"[-0.083139, 0.066455, -0.140164, -0.069029, -0.092961, -0.118163, -0.009524, 0.135206, -0.139444, 0.067816, 0.062381, -0.245066, -0.245066, 0.126919, -0.236137, 0.134322, 0.124339, 0.121478, 0.147398, 0.187761, 0.126437, 0.135689, 0.135689, 0.135689, 0.135689, 0.195027, 0.340395]"
O=C(Nc1c(C(=O)c2ccco2)oc2ccccc12)c1ccccn1,"[-0.554229, 0.537896, -0.365355, 0.166841, -0.008802, 0.334127, -0.550844, 0.077539, -0.158038, -0.200958, 0.087004, -0.161786, -0.170252, 0.225147, -0.203168, -0.063474, -0.120519, -0.09295, -0.083023, 0.113062, -0.160344, -0.021457, -0.138769, 0.116919, -0.415506, 0.331413, 0.166748, 0.160319, 0.142856, 0.14994, 0.11584, 0.112703, 0.120215, 0.151115, 0.1289, 0.132599, 0.09829]"
Clc1ccc(C2C(C(=O)NCO)C3[NH+](C)C(C2)CC3)cc1,"[-0.161239, 0.147549, -0.150873, -0.122768, 0.049117, 0.001308, -0.201035, 0.5757, -0.64147, -0.450431, 0.272676, -0.662053, 0.109262, -0.026372, -0.237631, 0.132123, -0.210491, -0.18369, -0.192397, -0.124254, -0.156359, 0.134666, 0.107397, 0.088083, 0.149079, 0.347932, 0.057705, 0.069606, 0.448741, 0.099225, 0.336478, 0.145523, 0.143655, 0.147449, 0.093922, 0.099323, 0.106698, 0.095832, 0.103854, 0.099769, 0.108121, 0.119119, 0.131152]"
CC(=O)N1c2ccccc2CCc2c(N(C)C)cc(N(C)C)cc21,"[-0.48373, 0.621663, -0.672782, -0.225682, 0.116521, -0.166155, -0.098499, -0.0938, -0.145902, 0.046877, -0.158477, -0.1315, -0.082341, 0.150749, -0.145621, -0.22323, -0.22323, -0.295327, 0.192966, -0.127625, -0.222457, -0.222457, -0.306992, 0.155081, 0.157188, 0.157188, 0.157188, 0.13069, 0.110757, 0.107526, 0.113478, 0.093945, 0.093945, 0.077821, 0.077821, 0.098152, 0.098152, 0.098152, 0.098152, 0.098152, 0.098152, 0.117878, 0.104792, 0.104792, 0.104792, 0.104792, 0.104792, 0.104792, 0.128865]"
O=C([O-])Cc1cc(C(F)(F)F)oc1C(F)(F)F,"[-0.807108, 0.746734, -0.8414, -0.307674, 0.111545, -0.215183, 0.005587, 0.739832, -0.232746, -0.242543, -0.246585, -0.121803, -0.066029, 0.755522, -0.243708, -0.253481, -0.238422, 0.132237, 0.130741, 0.194487]"
COC(=O)CCn1oc(C)c(Br)c1=O,"[-0.128745, -0.267342, 0.670789, -0.605602, -0.322213, -0.028347, -0.041575, -0.14632, 0.339584, -0.417923, -0.238591, -0.015823, 0.468193, -0.606274, 0.112436, 0.112436, 0.112436, 0.14896, 0.14896, 0.105423, 0.105423, 0.164705, 0.164705, 0.164705]"
Cc1nc2ccccn2c1C(=O)Nc1nnc(Cc2ccccc2)o1,"[-0.406683, 0.298497, -0.589084, 0.314962, -0.198812, -0.044915, -0.153479, 0.013305, 0.054933, -0.182359, 0.571076, -0.596136, -0.445304, 0.55693, -0.442129, -0.373098, 0.42672, -0.281639, 0.115083, -0.160245, -0.090182, -0.109111, -0.090182, -0.160245, -0.252163, 0.148944, 0.148944, 0.148944, 0.15602, 0.131788, 0.139272, 0.134506, 0.363445, 0.148543, 0.148543, 0.114337, 0.109191, 0.108255, 0.109191, 0.114337]"
COCCNC(=O)[C@@H](C)n1c(C)csc1=NC(=O)c1ccco1,"[-0.135483, -0.294412, 0.030086, -0.012898, -0.394512, 0.522272, -0.638148, 0.078439, -0.378662, -0.145544, 0.237721, -0.390393, -0.332329, 0.038472, 0.314581, -0.556401, 0.561648, -0.638618, 0.035197, -0.154002, -0.198282, 0.069327, -0.137034, 0.094547, 0.094547, 0.094547, 0.075063, 0.075063, 0.08193, 0.08193, 0.336543, 0.10889, 0.129933, 0.129933, 0.129933, 0.137475, 0.137475, 0.137475, 0.192364, 0.171951, 0.159267, 0.150111]"
O=C1C=C[C@]2(C)[C@H]3C(=O)C[C@@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@H]2C1,"[-0.623844, 0.546909, -0.272456, -0.003328, 0.134808, -0.386854, -0.196565, 0.533295, -0.537865, -0.325651, 0.051237, -0.376206, 0.510604, -0.562335, -0.282061, -0.15016, -0.052969, 0.007234, -0.159455, -0.156983, -0.003524, -0.298789, 0.133935, 0.112314, 0.119456, 0.119456, 0.119456, 0.111062, 0.135118, 0.135118, 0.12816, 0.12816, 0.12816, 0.135452, 0.135452, 0.087333, 0.087333, 0.071787, 0.067188, 0.082398, 0.082398, 0.083566, 0.083566, 0.064074, 0.12701, 0.12701]"
COCc1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1,"[-0.129652, -0.302876, -0.009685, 0.312655, -0.538414, 0.116431, 0.173839, -0.086093, 0.049108, -0.509854, 0.369787, -0.074611, -0.094546, -0.101897, -0.059563, -0.157777, 0.131301, -0.116091, -0.226595, 0.23663, -0.403293, -0.432481, 0.096594, 0.096594, 0.096594, 0.090862, 0.090862, 0.159041, 0.132228, 0.132228, 0.13173, 0.120213, 0.122202, 0.139942, 0.148196, 0.148196, 0.148196]"
CC(Oc1ccc2cc(-c3cccs3)c(=O)oc2c1)C(=O)[O-],"[-0.387451, 0.107834, -0.265496, 0.321277, -0.25112, -0.069492, -0.056209, -0.04278, -0.123457, 0.007962, -0.166127, -0.117201, -0.189185, 0.047248, 0.593549, -0.642456, -0.253145, 0.278166, -0.338259, 0.682012, -0.793981, -0.830175, 0.124935, 0.124935, 0.124935, 0.072112, 0.148446, 0.136445, 0.152097, 0.139674, 0.127376, 0.163841, 0.17369]"
CS(=O)(=O)Nc1c(OC2CC2)ccnc1C[NH3+],"[-0.571041, 1.310917, -0.657268, -0.657268, -0.543061, 0.032304, 0.23453, -0.220103, 0.157954, -0.264383, -0.264383, -0.277131, 0.128402, -0.425174, 0.173454, -0.010249, -0.414686, 0.215039, 0.215039, 0.215039, 0.374632, 0.086582, 0.129289, 0.129289, 0.129289, 0.129289, 0.150107, 0.09995, 0.11388, 0.11388, 0.388627, 0.388627, 0.388627]"
COc1ccc(F)cc1C1(C(=O)[O-])CC(C)(C)C1,"[-0.136573, -0.179923, 0.188951, -0.21116, -0.223798, 0.275087, -0.176897, -0.275763, 0.001078, 0.008452, 0.692997, -0.834495, -0.816109, -0.241492, 0.253451, -0.381916, -0.381916, -0.241492, 0.102802, 0.102802, 0.102802, 0.132023, 0.146247, 0.132671, 0.087449, 0.087449, 0.102062, 0.102062, 0.102062, 0.102062, 0.102062, 0.102062, 0.087449, 0.087449]"
CC=C(C)c1nc(CNC(=O)c2ccccc2)no1,"[-0.333882, -0.010896, -0.003883, -0.348466, 0.378349, -0.539919, 0.344598, -0.039271, -0.385487, 0.558937, -0.681507, -0.056761, -0.112697, -0.09367, -0.086046, -0.09367, -0.112697, -0.323957, -0.098947, 0.126543, 0.126543, 0.126543, 0.103803, 0.124624, 0.124624, 0.124624, 0.127491, 0.127491, 0.35171, 0.118998, 0.11431, 0.109255, 0.11431, 0.118998]"
Cc1cc(NC2CCC(C(=O)OC(C)(C)C)CC2)nn1C,"[-0.390323, 0.208094, -0.447672, 0.33589, -0.475644, 0.176901, -0.181884, -0.135759, -0.131848, 0.633755, -0.60559, -0.353891, 0.452594, -0.432589, -0.432589, -0.432589, -0.135759, -0.181884, -0.602601, 0.162506, -0.241446, 0.135431, 0.135431, 0.135431, 0.166895, 0.313134, 0.051227, 0.087104, 0.087104, 0.081968, 0.081968, 0.093924, 0.126169, 0.126169, 0.126169, 0.126169, 0.126169, 0.126169, 0.126169, 0.126169, 0.126169, 0.081968, 0.081968, 0.087104, 0.087104, 0.123013, 0.123013, 0.123013]"
OC(c1ccncc1)c1c(F)c(F)cc(F)c1F,"[-0.60171, 0.218604, 0.081372, -0.182873, 0.115786, -0.44124, 0.115786, -0.182873, -0.150453, 0.137652, -0.119202, 0.196049, -0.130581, -0.317071, 0.196049, -0.130581, 0.137652, -0.119202, 0.440217, 0.07303, 0.131796, 0.093927, 0.093927, 0.131796, 0.212146]"
CCOC(=O)c1cn(C[NH+]2CCOC(C)(C)C2)nc1C(F)(F)F,"[-0.374028, 0.124259, -0.290964, 0.616091, -0.58296, -0.175978, -0.027793, 0.166482, -0.016728, 0.002085, -0.088114, 0.046545, -0.365828, 0.377873, -0.443285, -0.443285, -0.157808, -0.282111, -0.026177, 0.767169, -0.245144, -0.245144, -0.245144, 0.120494, 0.120494, 0.120494, 0.074783, 0.074783, 0.19599, 0.166647, 0.166647, 0.342918, 0.126149, 0.126149, 0.0897, 0.0897, 0.132219, 0.132219, 0.132219, 0.132219, 0.132219, 0.132219, 0.150862, 0.150862]"
Fc1ccc(CNC(=O)C2=NC(=C3NC=CC=C3)NC(=O)C2=O)cc1,"[-0.175619, 0.294689, -0.238067, -0.114147, 0.050992, -0.002186, -0.405047, 0.526711, -0.695318, -0.065206, -0.453743, 0.279225, 0.18124, -0.149963, 0.115895, -0.126098, 0.03083, -0.154295, -0.376116, 0.489777, -0.679648, 0.217457, -0.649021, -0.107913, -0.235969, 0.145948, 0.121332, 0.08169, 0.087937, 0.300863, 0.387069, 0.173499, 0.160957, 0.149646, 0.175547, 0.398866, 0.111989, 0.146197]"
O=C1C=CC(C)(C)[C@@H]2[C@]13[C@H]1[C@]4([C@](O)(OC3)[C@H]2O)[C@H](O)C(=C)[C@@H](C4)CC1,"[-0.556021, 0.481843, -0.26429, -0.0128, 0.191834, -0.384059, -0.384059, -0.130494, -0.054449, -0.036153, -0.044049, 0.391047, -0.642325, -0.383992, 0.0453, 0.124083, -0.617184, 0.171958, -0.543705, 0.061593, -0.404562, 0.001537, -0.210499, -0.135772, -0.156662, 0.138024, 0.117531, 0.118358, 0.118358, 0.118358, 0.118358, 0.118358, 0.118358, 0.081306, 0.071298, 0.444844, 0.072352, 0.072352, 0.068409, 0.357305, 0.051614, 0.439012, 0.146015, 0.146015, 0.070174, 0.102651, 0.102651, 0.072473, 0.072473, 0.077617, 0.077617]"
[O-][N+](=O)N1CCN(c2c(=O)[nH]c(C)nc2C)CC1,"[-0.489004, 0.664397, -0.494203, -0.032245, -0.076362, -0.047698, -0.163286, -0.113325, 0.522715, -0.665325, -0.395556, 0.504895, -0.452719, -0.575268, 0.295668, -0.403, -0.032416, -0.079383, 0.107341, 0.107341, 0.084789, 0.084789, 0.386889, 0.155298, 0.155298, 0.155298, 0.136937, 0.136937, 0.136937, 0.084789, 0.084789, 0.107341, 0.107341]"
Cc1ccccc1S(=O)(=O)N1CC=CCS1=O,"[-0.389434, 0.195017, -0.156346, -0.042961, -0.099072, -0.068658, -0.192002, 1.184019, -0.628005, -0.628005, -0.437925, 0.004948, -0.137736, -0.09456, -0.258831, 0.721313, -0.673014, 0.131336, 0.131336, 0.131336, 0.131176, 0.124343, 0.12883, 0.12775, 0.099619, 0.099619, 0.130894, 0.123435, 0.17079, 0.17079]"
CC1(C2COC(c3ccccc3)O2)OC(O)C(O)C1O,"[-0.436644, 0.220782, 0.109792, 0.020088, -0.352421, 0.332815, -0.010083, -0.136061, -0.083164, -0.098868, -0.083164, -0.136061, -0.360724, -0.416331, 0.366457, -0.664876, 0.128243, -0.645293, 0.122393, -0.574886, 0.130807, 0.130807, 0.130807, 0.069069, 0.086653, 0.086653, 0.054665, 0.116598, 0.112356, 0.110224, 0.112356, 0.116598, 0.058339, 0.431108, 0.077123, 0.461806, 0.06715, 0.344882]"
CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nc2ccccc2s1,"[-0.484023, 0.554296, -0.525925, 0.079214, -0.331421, 0.177648, 0.133119, -0.162227, -0.071574, -0.101875, -0.072157, -0.174107, -0.033805, -0.172814, 0.432065, -0.478532, 0.091978, -0.398683, 0.185479, -0.153374, -0.094987, -0.088515, -0.12912, -0.014415, 0.041896, 0.155728, 0.175408, 0.170977, 0.121902, 0.116348, 0.114781, 0.115686, 0.143681, 0.170998, 0.133923, 0.117025, 0.119177, 0.136225]"
Clc1ccc(C(=O)CC(O)(C(=O)OCC)C(=O)OCC)cc1,"[-0.133244, 0.176316, -0.160691, -0.070531, -0.064522, 0.500051, -0.50943, -0.339382, 0.119855, -0.571271, 0.548468, -0.59068, -0.265969, 0.1223, -0.36183, 0.555283, -0.562326, -0.249104, 0.125035, -0.363652, -0.066582, -0.166016, 0.145425, 0.131501, 0.157773, 0.157773, 0.42437, 0.077505, 0.077505, 0.120689, 0.120689, 0.120689, 0.077505, 0.077505, 0.120689, 0.120689, 0.120689, 0.131501, 0.145425]"
O=S1(=O)c2ccccc2C2c3ccccc3C=CC12,"[-0.660647, 1.129305, -0.660647, -0.167074, -0.067053, -0.096497, -0.058432, -0.13726, 0.086246, -0.056715, 0.049547, -0.154668, -0.090211, -0.106123, -0.134718, 0.052905, -0.147981, -0.104556, -0.171686, 0.137413, 0.124957, 0.121063, 0.135326, 0.106575, 0.1168, 0.10923, 0.11003, 0.112821, 0.135326, 0.122424, 0.164296]"
S(=O)(=O)(N(S(=O)(=O)C)c1c2nsnc2ccc1C)C,"[1.290073, -0.616258, -0.624508, -0.496645, 1.306597, -0.604804, -0.660913, -0.56542, 0.044524, 0.129125, -0.393639, 0.405136, -0.431059, 0.213082, -0.126038, -0.117831, 0.139949, -0.385603, -0.564406, 0.216325, 0.231342, 0.219789, 0.145788, 0.142717, 0.145585, 0.145603, 0.124417, 0.246391, 0.217473, 0.223207]"
Fc1c(CN2C(O)=N/C(=C/c3c(C)n(C)c(C)c3)C2=O)cccc1,"[-0.158375, 0.253614, -0.055149, -0.021766, -0.244829, 0.581671, -0.50136, -0.6969, 0.054708, -0.091704, -0.057958, 0.154769, -0.391609, -0.000392, -0.223952, 0.166471, -0.389718, -0.355972, 0.468295, -0.556215, -0.118581, -0.121004, -0.066531, -0.234479, 0.106857, 0.106857, 0.492722, 0.113519, 0.13433, 0.13433, 0.13433, 0.122542, 0.122542, 0.122542, 0.130359, 0.130359, 0.130359, 0.135262, 0.115979, 0.111178, 0.114596, 0.148304]"
COc1cc(OC)c(-c2oc(C)nc2C[NH3+])c(OC)c1,"[-0.131345, -0.229237, 0.332047, -0.41318, 0.285268, -0.211315, -0.130917, -0.258757, 0.137488, -0.237439, 0.475461, -0.447084, -0.538766, 0.068057, 0.027484, -0.421192, 0.285268, -0.211315, -0.130917, -0.41318, 0.110538, 0.110538, 0.110538, 0.146387, 0.110105, 0.110105, 0.110105, 0.156715, 0.156715, 0.156715, 0.109664, 0.109664, 0.396358, 0.396358, 0.396358, 0.110105, 0.110105, 0.110105, 0.146387]"
Cc1noc(C)c1C(C)NC(=O)N1CCOC(c2cccs2)C1,"[-0.385292, 0.262946, -0.401733, -0.098554, 0.282637, -0.412629, -0.216619, 0.243383, -0.388412, -0.488467, 0.633696, -0.682617, -0.246899, -0.063672, 0.051321, -0.355396, 0.168902, -0.041174, -0.171748, -0.120763, -0.197249, 0.054659, -0.088406, 0.141158, 0.141158, 0.141158, 0.149394, 0.149394, 0.149394, 0.063449, 0.124158, 0.124158, 0.124158, 0.333176, 0.096659, 0.096659, 0.077591, 0.077591, 0.067082, 0.138324, 0.129391, 0.162608, 0.087713, 0.087713]"
Cc1c(Br)cc(Cl)c2oc(O)nc12,"[-0.350914, 0.059367, 0.056105, -0.112105, -0.219715, 0.071906, -0.084876, 0.106427, -0.252603, 0.669495, -0.496003, -0.600145, 0.117342, 0.124396, 0.124396, 0.124396, 0.155329, 0.507203]"
O=C1O[C@@H]2O[C@]3(C)O[C@]24[C@H]([C@H]1C(C)C)CC[C@@H](C)[C@@H]4CC3,"[-0.638481, 0.643302, -0.340348, 0.285384, -0.402449, 0.51424, -0.462105, -0.40883, 0.152585, -0.038448, -0.195603, 0.134934, -0.373732, -0.373732, -0.147979, -0.164181, 0.059144, -0.359987, -0.085622, -0.140854, -0.26521, 0.078396, 0.144156, 0.144156, 0.144156, 0.091236, 0.111435, 0.054185, 0.112819, 0.112819, 0.112819, 0.112819, 0.112819, 0.112819, 0.085309, 0.085309, 0.075113, 0.075113, 0.044958, 0.106898, 0.106898, 0.106898, 0.086574, 0.086621, 0.086621, 0.10851, 0.10851]"
O(c1c(OC)cc2c(c1)C(CC(C)C)[N+](C)(C)CC2)C,"[-0.230866, 0.156377, 0.150971, -0.189927, -0.137193, -0.271452, 0.056304, -0.015507, -0.243305, 0.050047, -0.223051, 0.141844, -0.365647, -0.36368, 0.208219, -0.291522, -0.275864, -0.066445, -0.176079, -0.124493, 0.102107, 0.103596, 0.114072, 0.134235, 0.133492, 0.113039, 0.098163, 0.093656, 0.045805, 0.102493, 0.104536, 0.093172, 0.104293, 0.106317, 0.102685, 0.151062, 0.160676, 0.153391, 0.139422, 0.156741, 0.151525, 0.125014, 0.114611, 0.098978, 0.116443, 0.099551, 0.097753, 0.09444]"
O=C([O-])CSc1c(-c2ccccc2)c2ccccc2[nH]c1=O,"[-0.846391, 0.740853, -0.794746, -0.296786, -0.080938, -0.153161, 0.079789, 0.049817, -0.136837, -0.091254, -0.103649, -0.091254, -0.136837, -0.049472, -0.10398, -0.121313, -0.057789, -0.206295, 0.22685, -0.376304, 0.54664, -0.700941, 0.138155, 0.138155, 0.113766, 0.109617, 0.108322, 0.109617, 0.113766, 0.110269, 0.115154, 0.113157, 0.143524, 0.390496]"
Cc1sc(=O)n(Cc2nc(Cl)ccc2Cl)c1C,"[-0.33545, -0.017318, -0.070265, 0.446109, -0.592701, -0.151259, -0.071061, 0.2053, -0.443745, 0.309893, -0.134211, -0.175218, -0.066494, 0.052418, -0.077596, 0.141398, -0.381948, 0.126515, 0.126515, 0.126515, 0.126016, 0.126016, 0.16421, 0.157481, 0.136294, 0.136294, 0.136294]"
CC(C)(C(N)=O)S(=O)(=O)c1ccc(Br)cc1,"[-0.390328, -0.022132, -0.390328, 0.631731, -0.675911, -0.695705, 1.074822, -0.653993, -0.653993, -0.120187, -0.052811, -0.129669, 0.140942, -0.114589, -0.129669, -0.052811, 0.142656, 0.142656, 0.142656, 0.142656, 0.142656, 0.142656, 0.395395, 0.395395, 0.142679, 0.151275, 0.151275, 0.142679]"
O=C(c1ccc(OC)cc1)c1cn(-c2cnn(O)c2)cc1,"[-0.63161, 0.445503, -0.066094, -0.075356, -0.226671, 0.278393, -0.237147, -0.133571, -0.226671, -0.075356, -0.126963, -0.064417, 0.080689, 0.056096, -0.100629, -0.403104, 0.381511, -0.451493, -0.210277, -0.093526, -0.206407, 0.115646, 0.135042, 0.109018, 0.109018, 0.109018, 0.135042, 0.115646, 0.144015, 0.158587, 0.472047, 0.198468, 0.148357, 0.137199]"
Cc1cc(=O)n2c(SCC(=O)c3ccc(Cl)cc3)nnc2[nH]1,"[-0.425189, 0.400423, -0.454348, 0.594323, -0.609896, -0.199795, 0.23337, -0.025097, -0.29296, 0.504398, -0.526871, -0.05993, -0.061835, -0.16318, 0.178645, -0.130001, -0.16318, -0.061835, -0.319638, -0.449222, 0.449445, -0.34951, 0.15641, 0.15641, 0.15641, 0.185026, 0.167693, 0.167693, 0.124621, 0.145928, 0.145928, 0.124621, 0.401141]"
CC1CCCC(CSc2nnc(CO)n2C2CC2)C1,"[-0.367148, 0.083777, -0.162755, -0.115188, -0.161631, 0.048303, -0.168061, -0.064048, 0.225237, -0.390636, -0.399513, 0.25328, 0.049405, -0.596458, -0.090386, 0.0873, -0.244944, -0.244944, -0.186751, 0.101084, 0.101084, 0.101084, 0.041371, 0.069589, 0.069589, 0.067459, 0.067459, 0.070079, 0.070079, 0.059368, 0.105325, 0.105325, 0.095335, 0.095335, 0.434052, 0.099392, 0.133053, 0.133053, 0.133053, 0.133053, 0.07997, 0.07997]"
Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccccc3)CC1)N2C,"[-0.369866, 0.129132, -0.113983, -0.201797, 0.178543, -0.159415, -0.141239, 0.582138, -0.716618, -0.486311, 0.355044, -0.256742, -0.011415, -0.136336, 0.497255, -0.699122, -0.04355, -0.118925, -0.088218, -0.094707, -0.088218, -0.118925, -0.011415, -0.256742, -0.215475, -0.227375, 0.117033, 0.117033, 0.117033, 0.11789, 0.124201, 0.110652, 0.363307, 0.120835, 0.120835, 0.085907, 0.085907, 0.120877, 0.111698, 0.109703, 0.111698, 0.120877, 0.085907, 0.085907, 0.120835, 0.120835, 0.115103, 0.115103, 0.115103]"
Cc1csc(CCC(=O)c2c(F)cccc2Cl)n1,"[-0.391352, 0.29126, -0.302596, 0.043119, 0.221108, -0.173209, -0.271759, 0.523521, -0.496025, -0.231838, 0.29455, -0.146083, -0.233442, -0.028148, -0.183881, 0.149198, -0.097496, -0.486995, 0.128726, 0.133142, 0.128745, 0.182159, 0.118534, 0.112971, 0.150243, 0.134882, 0.158722, 0.12485, 0.147094]"
C=C(C)C(C)(C)C(=O)NC[C@H]1CCC[N@H+](Cc2cc(C)[nH]n2)C1,"[-0.435605, 0.169317, -0.382619, 0.07653, -0.376733, -0.376733, 0.542744, -0.711359, -0.389088, -0.009379, -0.022274, -0.167509, -0.151318, -0.038127, 0.002087, -0.102432, 0.164371, -0.376799, 0.264519, -0.397088, -0.138289, -0.417112, -0.074446, 0.142912, 0.142912, 0.120871, 0.120871, 0.120871, 0.122507, 0.122507, 0.122507, 0.122507, 0.122507, 0.122507, 0.329095, 0.078506, 0.078506, 0.087981, 0.092033, 0.092033, 0.096379, 0.096379, 0.106992, 0.106992, 0.33307, 0.137664, 0.137664, 0.175097, 0.135193, 0.135193, 0.135193, 0.363265, 0.123313, 0.123313]"
Cn1ccc2c1CCc1sc(Br)nc1-2,"[-0.222017, 0.043586, -0.132504, -0.269065, -0.106882, 0.089963, -0.162185, -0.118535, -0.047624, 0.06201, 0.151722, -0.048495, -0.428419, 0.168797, 0.121406, 0.121406, 0.121406, 0.128983, 0.137869, 0.096162, 0.096162, 0.098126, 0.098126]"
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CCCO1,"[-0.634966, 0.553034, -0.434827, 0.50149, -0.563552, 0.125564, 0.195902, -0.197676, 0.516884, -0.663086, -0.163001, -0.014441, -0.141776, -0.126579, -0.126579, -0.141776, -0.014441, -0.498082, 0.074387, -0.173821, -0.15051, 0.074061, -0.339953, 0.36239, 0.166493, 0.152596, 0.152596, 0.076871, 0.076871, 0.083637, 0.083637, 0.069336, 0.069336, 0.069336, 0.069336, 0.083637, 0.083637, 0.076871, 0.076871, 0.095741, 0.097805, 0.097805, 0.088949, 0.088949, 0.060521, 0.060521]"
Nc1nc2c(ncn2S(=O)(=O)c2cccc3cccnc23)c(=O)[nH]1,"[-0.672941, 0.630188, -0.604183, 0.32886, -0.10755, -0.436458, 0.180776, -0.266414, 1.185252, -0.583733, -0.579649, -0.192836, -0.042502, -0.081855, -0.083656, 0.031888, -0.066879, -0.142655, 0.139203, -0.406991, 0.209883, 0.559453, -0.687164, -0.468437, 0.39568, 0.402597, 0.152465, 0.138283, 0.132479, 0.138155, 0.141895, 0.138991, 0.107743, 0.410113]"
COc1cc(C)cc2c1N(S(C)(=O)=O)CC2CC(=O)[O-],"[-0.127373, -0.21295, 0.186151, -0.304955, 0.182242, -0.370895, -0.243422, 0.026841, 0.012972, -0.311976, 1.285087, -0.560729, -0.670257, -0.670257, -0.033029, 0.015905, -0.309496, 0.749431, -0.830042, -0.857186, 0.106733, 0.106733, 0.106733, 0.130911, 0.1185, 0.1185, 0.1185, 0.121979, 0.212082, 0.212082, 0.212082, 0.088101, 0.088101, 0.073244, 0.114827, 0.114827]"
Cc1ccn2c(NC(=O)C(C(C)C)N3CCCC3=O)nnc2c1,"[-0.379114, 0.208603, -0.202843, 0.039262, -0.066759, 0.40445, -0.463469, 0.558075, -0.568757, -0.046052, 0.09454, -0.365691, -0.365691, -0.15846, -0.022132, -0.124303, -0.268527, 0.549839, -0.69076, -0.388664, -0.426149, 0.304596, -0.257828, 0.130369, 0.130369, 0.130369, 0.153199, 0.117332, 0.389708, 0.110878, 0.066122, 0.111472, 0.111472, 0.111472, 0.111472, 0.111472, 0.111472, 0.074911, 0.074911, 0.087772, 0.087772, 0.126279, 0.126279, 0.160734]"
Cc1cc(C)c(N(CC(=O)[O-])Cc2ccco2)c(Cl)c1,"[-0.371843, 0.183342, -0.2381, 0.126725, -0.371314, 0.025267, -0.165619, -0.179027, 0.719754, -0.808292, -0.84546, -0.106015, 0.192529, -0.249145, -0.211896, 0.013027, -0.160636, 0.088391, -0.106596, -0.246919, 0.119426, 0.119426, 0.119426, 0.113932, 0.116928, 0.116928, 0.116928, 0.086888, 0.086888, 0.080697, 0.080697, 0.148034, 0.150334, 0.122763, 0.132535]"
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)C1CCC[NH+]21,"[-0.43316, 0.45522, -0.43316, -0.43316, -0.355284, 0.691608, -0.682323, -0.244399, 0.001925, -0.275452, 0.364411, -0.275452, 0.001925, -0.473678, 0.569005, -0.651643, 0.002627, -0.152431, -0.138511, -0.03511, -0.108038, 0.125798, 0.125798, 0.125798, 0.125798, 0.125798, 0.125798, 0.125798, 0.125798, 0.125798, 0.087532, 0.087532, 0.140285, 0.140285, 0.140285, 0.140285, 0.087532, 0.087532, 0.398703, 0.159388, 0.099551, 0.099551, 0.099763, 0.099763, 0.12796, 0.12796, 0.348992]"
S1C(NC)=NC[C@@]12c1c(cccc1)N(C(=O)OC(C)(C)C)[C@@H]2OC,"[-0.14528, 0.356038, -0.354083, -0.166836, -0.59681, 0.013441, 0.052425, -0.054948, 0.172458, -0.190728, -0.082591, -0.120878, -0.116846, -0.29694, 0.718621, -0.638291, -0.332771, 0.452313, -0.436951, -0.425649, -0.439966, 0.232094, -0.278738, -0.131374, 0.341849, 0.120193, 0.098154, 0.090294, 0.08629, 0.087628, 0.117332, 0.111983, 0.109305, 0.120025, 0.132868, 0.121564, 0.128591, 0.126981, 0.127012, 0.128575, 0.125067, 0.13519, 0.127278, 0.077159, 0.099671, 0.106095, 0.093187]"
CC(O)c1cccc2c1nc(-c1ccccc1)n2C,"[-0.407939, 0.291886, -0.659015, -0.035275, -0.173161, -0.097851, -0.19131, 0.08319, 0.110331, -0.576499, 0.275614, 0.002408, -0.122006, -0.091301, -0.091761, -0.091301, -0.122006, -0.017878, -0.220609, 0.1209, 0.1209, 0.1209, 0.045472, 0.430293, 0.11777, 0.109484, 0.123765, 0.118358, 0.113939, 0.111551, 0.113939, 0.118358, 0.122951, 0.122951, 0.122951]"
S1(=O)(=O)NC(NC(C(C)C)C)=Nc2ncccc21,"[1.279321, -0.645364, -0.632134, -0.561657, 0.602408, -0.415266, 0.184579, 0.067478, -0.364516, -0.367198, -0.389724, -0.663926, 0.429172, -0.487413, 0.160471, -0.179044, 0.005441, -0.278766, 0.418191, 0.344198, 0.047352, 0.051116, 0.105157, 0.109025, 0.106556, 0.112107, 0.11125, 0.106689, 0.117439, 0.116934, 0.118363, 0.10702, 0.139975, 0.144767]"
NC(=[NH2+])[C@]1([C@@H]2C=CC=C[C@H]2F)CC2=CCC=C[C@@H]2C1,"[-0.620159, 0.533435, -0.618971, 0.022683, -0.095646, -0.101099, -0.115088, -0.086761, -0.192804, 0.234334, -0.23364, -0.218476, 0.05648, -0.177627, -0.097964, -0.128225, -0.177627, 0.016914, -0.214789, 0.40081, 0.40081, 0.405589, 0.405589, 0.103819, 0.099253, 0.114475, 0.114066, 0.125185, 0.055749, 0.109533, 0.109533, 0.108423, 0.088068, 0.088068, 0.100995, 0.108423, 0.069554, 0.103545, 0.103545]"
O=C([O-])C1CCN1C(=O)C1(c2ccc(F)cc2)CC1,"[-0.758631, 0.668943, -0.847363, 0.006439, -0.181667, -0.020766, -0.213427, 0.517463, -0.661403, -0.017191, 0.0471, -0.107405, -0.229614, 0.294693, -0.173406, -0.229614, -0.107405, -0.233028, -0.233028, 0.080933, 0.107439, 0.107439, 0.083309, 0.083309, 0.117722, 0.146305, 0.146305, 0.117722, 0.122207, 0.122207, 0.122207, 0.122207]"
CC1[NH2+]CCc2nc3ccc(Br)cn3c21,"[-0.407247, 0.1732, -0.220738, 0.005802, -0.203564, 0.17299, -0.601443, 0.29186, -0.168132, -0.118087, 0.058186, -0.107444, -0.063507, 0.041078, -0.051478, 0.13454, 0.13454, 0.13454, 0.115871, 0.370126, 0.370126, 0.112727, 0.112727, 0.122663, 0.122663, 0.158808, 0.143386, 0.165806]"
NC(=[NH2+])Nc1nc2ccc(Br)cc2c(=O)[nH]1,"[-0.703913, 0.705979, -0.677068, -0.486494, 0.578157, -0.567408, 0.259401, -0.145987, -0.093253, 0.102234, -0.125898, -0.120477, -0.142479, 0.588667, -0.626739, -0.442327, 0.424038, 0.424038, 0.425752, 0.425752, 0.403757, 0.137509, 0.141189, 0.134014, 0.381553]"
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]"
CN1c2sc(Br)cc2C2C[NH+](C)CC12,"[-0.223579, -0.164265, 0.041315, 0.050857, -0.022043, -0.076099, -0.189092, -0.038905, -0.043805, -0.060219, 0.038701, -0.243059, -0.091882, 0.067414, 0.112855, 0.112855, 0.112855, 0.1626, 0.088359, 0.12632, 0.12632, 0.34659, 0.142228, 0.142228, 0.142228, 0.13201, 0.13201, 0.075204]"
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]"
COC(=O)c1ncncc1I,"[-0.126363, -0.228534, 0.562986, -0.549377, 0.127596, -0.380308, 0.278424, -0.382347, 0.142043, -0.055797, -0.005389, 0.121242, 0.121242, 0.121242, 0.116425, 0.136915]"
CC(C)(C)OC(=O)N1CCC2(NC(=O)OCc3ccccc3)CC2C1,"[-0.430261, 0.452025, -0.430261, -0.430261, -0.35223, 0.696625, -0.677515, -0.250718, 0.001339, -0.223307, 0.276728, -0.507177, 0.754876, -0.696534, -0.35083, 0.036093, 0.06071, -0.146044, -0.097217, -0.099487, -0.097217, -0.146044, -0.337369, -0.0888, -0.010182, 0.125122, 0.125122, 0.125122, 0.125122, 0.125122, 0.125122, 0.125122, 0.125122, 0.125122, 0.078343, 0.078343, 0.095395, 0.095395, 0.367938, 0.080346, 0.080346, 0.115537, 0.109321, 0.108169, 0.109321, 0.115537, 0.132913, 0.132913, 0.114015, 0.076565, 0.076565]"
O=S1(=O)N=C(Cl)Nc2cc(Cl)sc21,"[-0.632614, 1.250696, -0.634343, -0.58496, 0.508641, -0.07172, -0.361658, 0.293941, -0.258865, 0.082882, -0.019344, 0.158053, -0.340476, 0.399468, 0.210301]"
O=S(=O)(Cc1cc(Cl)cc2c1OCOC2)c1nccs1,"[-0.652294, 1.145977, -0.652294, -0.334321, 0.037554, -0.196663, 0.140687, -0.149488, -0.180141, -0.032666, 0.171911, -0.270598, 0.212509, -0.332794, 0.044533, -0.047358, -0.313574, 0.049283, -0.199559, 0.194053, 0.182421, 0.182421, 0.148441, 0.151277, 0.085386, 0.085386, 0.091276, 0.091276, 0.139459, 0.207903]"
COc1c(F)cc2c(=O)c(C(=O)NC(C)C)cn(CCF)c2c1F,"[-0.135621, -0.167603, 0.060813, 0.204408, -0.128154, -0.218024, -0.083395, 0.415983, -0.590643, -0.274813, 0.572451, -0.716679, -0.416964, 0.264552, -0.391454, -0.391454, 0.079161, 0.023686, -0.098325, 0.081129, -0.19418, 0.053434, 0.119799, -0.114197, 0.112968, 0.112968, 0.112968, 0.151014, 0.294658, 0.047135, 0.11539, 0.11539, 0.11539, 0.11539, 0.11539, 0.11539, 0.125216, 0.115721, 0.115721, 0.082689, 0.082689]"
S=C(N=[NH+]c1c2c([nH]c1O)cccc2)Nc1ccc(OCC)cc1,"[-0.623427, 0.390599, -0.228685, 0.077112, -0.013642, -0.061558, 0.185089, -0.353621, 0.477563, -0.441528, -0.176256, -0.064246, -0.108477, -0.091588, -0.310962, 0.179668, -0.15152, -0.206639, 0.268045, -0.283318, 0.120415, -0.368882, -0.229042, -0.140046, 0.324248, 0.430341, 0.508611, 0.153002, 0.116924, 0.118163, 0.115053, 0.367863, 0.137602, 0.133467, 0.06814, 0.066136, 0.119486, 0.116506, 0.116653, 0.130567, 0.132184]"
O=C([O-])C(O)C(O)C(O)C(O)C(c1ccccc1)c1ccccc1,"[-0.809806, 0.666798, -0.79192, 0.040914, -0.601326, 0.155935, -0.604967, 0.106605, -0.566575, 0.166313, -0.581787, -0.127122, 0.082409, -0.153166, -0.094099, -0.115466, -0.094099, -0.153166, 0.082409, -0.153166, -0.094099, -0.115466, -0.094099, -0.153166, 0.079202, 0.405898, 0.060045, 0.4143, 0.060518, 0.37643, 0.054443, 0.388258, 0.08612, 0.109827, 0.106458, 0.105878, 0.106458, 0.109827, 0.109827, 0.106458, 0.105878, 0.106458, 0.109827]"
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]"
Cc1ccc(S(=O)(=O)C(c2ccccc2)c2c(C)noc2C)cc1,"[-0.388413, 0.200133, -0.151358, -0.063628, -0.142099, 1.094073, -0.652767, -0.652767, -0.158226, 0.061672, -0.136313, -0.081245, -0.088744, -0.081245, -0.136313, -0.165752, 0.263824, -0.388857, -0.376963, -0.0849, 0.278525, -0.416852, -0.063628, -0.151358, 0.129258, 0.129258, 0.129258, 0.128836, 0.116777, 0.153913, 0.113893, 0.110135, 0.108236, 0.110135, 0.113893, 0.147802, 0.147802, 0.147802, 0.150196, 0.150196, 0.150196, 0.116777, 0.128836]"
COc1ccc(CCC(=O)C2(O)CCCCC2)cc1,"[-0.128108, -0.257498, 0.252904, -0.233102, -0.130314, 0.072975, -0.145646, -0.256673, 0.438811, -0.524768, 0.241692, -0.65445, -0.203626, -0.113181, -0.121446, -0.113181, -0.203626, -0.130314, -0.233102, 0.104575, 0.104575, 0.104575, 0.128681, 0.115729, 0.085003, 0.085003, 0.119628, 0.119628, 0.429035, 0.096949, 0.096949, 0.070262, 0.070262, 0.066484, 0.066484, 0.070262, 0.070262, 0.096949, 0.096949, 0.115729, 0.128681]"
Nn1c([O-])nnc(Cc2ccc(Cl)cc2)c1=O,"[-0.600583, -0.023167, 0.595928, -0.732508, -0.577887, -0.200066, 0.068413, -0.211072, 0.098948, -0.133788, -0.162936, 0.149213, -0.1608, -0.162936, -0.133788, 0.442187, -0.66127, 0.339786, 0.339786, 0.105897, 0.105897, 0.122929, 0.134444, 0.134444, 0.122929]"
CN(C)C(=O)Oc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,"[-0.216161, -0.123339, -0.216161, 0.686002, -0.651555, -0.332172, 0.422997, -0.42066, 0.291047, -0.073161, -0.119242, -0.116656, -0.152121, 0.091425, -0.168019, -0.064326, 0.756318, -0.238674, -0.238674, -0.238674, -0.105356, 0.309166, -0.449894, 0.11935, 0.11935, 0.11935, 0.11935, 0.11935, 0.11935, 0.159393, 0.139301, 0.175874, 0.177219]"
COc1cc(OC)c(-c2cc(C#N)c(=O)[nH]n2)c(OC)c1,"[-0.130747, -0.232578, 0.330869, -0.413801, 0.283763, -0.213791, -0.126295, -0.277476, 0.198199, -0.081997, -0.067825, 0.331521, -0.463836, 0.516661, -0.661824, -0.155484, -0.207057, 0.283763, -0.213791, -0.126295, -0.413801, 0.110054, 0.110054, 0.110054, 0.145789, 0.108573, 0.108573, 0.108573, 0.188675, 0.379962, 0.108573, 0.108573, 0.108573, 0.145789]"
O=C(N/N=C(/[C@H](O)[C@@H](O)[C@@H](O)CO)CO)c1ccncc1,"[-0.628285, 0.545224, -0.251124, -0.242168, 0.133602, 0.116767, -0.600382, 0.131083, -0.598189, 0.167287, -0.629799, 0.058119, -0.625475, 0.052097, -0.584852, 0.003185, -0.156096, 0.115183, -0.415557, 0.115183, -0.156096, 0.323381, 0.09044, 0.397637, 0.049651, 0.416753, 0.043598, 0.428729, 0.062694, 0.062694, 0.441814, 0.102828, 0.102828, 0.435773, 0.146825, 0.098912, 0.098912, 0.146825]"
Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O,"[-0.21097, -0.024979, -0.056844, -0.149934, 1.076717, -0.629385, -0.629385, -0.120505, -0.083236, -0.086352, -0.064036, -0.086352, -0.083236, -0.05593, -0.210451, 0.543985, -0.706199, 0.128644, 0.128644, 0.128644, 0.187464, 0.125815, 0.126582, 0.120565, 0.126582, 0.125815, 0.126112, 0.126112, 0.126112]"
CCc1nc2sc(C(N)=O)c(N)c2c(C(F)(F)F)c1C,"[-0.31513, -0.14312, 0.246876, -0.392898, 0.164711, 0.002071, -0.304874, 0.619968, -0.696061, -0.71581, 0.287039, -0.612491, -0.07879, -0.152619, 0.768906, -0.246608, -0.246608, -0.246608, 0.076134, -0.382519, 0.101875, 0.101875, 0.101875, 0.100729, 0.100729, 0.378024, 0.378024, 0.355061, 0.355061, 0.131727, 0.131727, 0.131727]"
c1ccc2c(c1)Sc1ccccc1N2Cn1cncn1,"[-0.11152, -0.083949, -0.190831, 0.141206, -0.020175, -0.127743, -0.067889, -0.020175, -0.127743, -0.11152, -0.083949, -0.190831, 0.141206, -0.171079, 0.031062, 0.117143, 0.120443, -0.514504, 0.177598, -0.401705, 0.11156, 0.112327, 0.121675, 0.123373, 0.123373, 0.11156, 0.112327, 0.121675, 0.126893, 0.126893, 0.159085, 0.144215]"
C[NH2+]CC(CC(C)C)C1CS(=O)(=O)c2ccccc21,"[-0.2068, -0.132749, -0.056489, -0.030362, -0.203597, 0.126596, -0.365415, -0.365415, -0.023205, -0.359302, 1.155316, -0.642632, -0.642632, -0.168998, -0.062666, -0.094924, -0.053256, -0.130751, 0.075382, 0.135321, 0.135321, 0.135321, 0.320375, 0.320375, 0.117839, 0.117839, 0.076897, 0.084354, 0.084354, 0.046269, 0.103777, 0.103777, 0.103777, 0.103777, 0.103777, 0.103777, 0.110395, 0.183682, 0.183682, 0.133558, 0.121441, 0.121601, 0.130613]"
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]"
O=C([O-])c1nn(-c2nc(-c3ccc(F)cc3)cs2)c(=O)[nH]1,"[-0.748229, 0.658933, -0.77305, 0.214889, -0.361257, -0.017911, 0.258482, -0.440173, 0.188736, 0.016816, -0.095532, -0.233363, 0.300043, -0.171601, -0.236415, -0.085615, -0.275945, 0.07696, 0.645304, -0.648873, -0.398138, 0.124675, 0.149467, 0.151102, 0.105779, 0.19262, 0.402297]"
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)S2,"[-0.380955, 0.245838, -0.472649, 0.137445, 0.152448, -0.177227, -0.075385, -0.116296, -0.075385, -0.177227, 0.039158, -0.153213, -0.012683, 0.176539, -0.226474, -0.203778, 0.033841, -0.169204, -0.110719, 0.134179, 0.134179, 0.134179, 0.119086, 0.115916, 0.109548, 0.115916, 0.119086, 0.143013, 0.159658, 0.150266, 0.1309]"
Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1C,"[-0.385784, 0.233149, -0.449618, -0.118116, 1.192717, -0.556913, -0.557363, -0.291605, -0.061302, 0.044987, -0.344882, 0.044661, -0.054949, 0.185167, -0.390001, -0.065454, -0.330226, 0.135713, 0.135179, 0.135073, 0.111606, 0.089606, 0.065225, 0.096342, 0.06933, 0.095516, 0.090453, 0.109314, 0.133074, 0.140988, 0.139028, 0.11794, 0.117463, 0.123682]"
Clc1ccc(NC(=S)NNC(=O)c2snnc2C)cc1,"[-0.150461, 0.148869, -0.151901, -0.160275, 0.213779, -0.376607, 0.423395, -0.684324, -0.200698, -0.273981, 0.530888, -0.556992, -0.205453, 0.235769, -0.199847, -0.184394, 0.268839, -0.396832, -0.150387, -0.154847, 0.136557, 0.141894, 0.372072, 0.348048, 0.319499, 0.143525, 0.14418, 0.14353, 0.133367, 0.142789]"
O=C(O[C@](c1ccccc1)([C@@H](C[NH3+])C)Cc1ccccc1)CC,"[-0.57975, 0.651141, -0.317773, 0.26002, 0.022816, -0.1283, -0.09599, -0.109181, -0.09215, -0.133116, -0.051602, 0.02714, -0.435557, -0.364458, -0.289278, 0.11939, -0.144823, -0.09722, -0.117944, -0.094882, -0.156826, -0.241099, -0.303396, 0.107046, 0.103535, 0.103568, 0.103612, 0.114362, 0.099415, 0.095587, 0.093185, 0.391758, 0.396369, 0.393027, 0.121374, 0.11136, 0.111459, 0.119429, 0.114521, 0.091309, 0.104758, 0.1043, 0.10443, 0.11009, 0.125927, 0.119775, 0.118182, 0.106032, 0.108429]"
Cc1sc2ncn3c(CCC(=O)[O-])nnc3c2c1C,"[-0.358472, 0.049837, 0.016468, 0.138106, -0.404818, 0.211742, -0.088211, 0.301692, -0.184609, -0.268412, 0.750706, -0.817833, -0.86582, -0.365072, -0.390969, 0.291889, -0.118519, 0.064813, -0.347524, 0.135998, 0.135998, 0.135998, 0.142618, 0.117916, 0.117916, 0.115086, 0.115086, 0.122796, 0.122796, 0.122796]"
CC(C)c1nccn1CC(=O)c1c(F)cccc1F,"[-0.351876, 0.051284, -0.351876, 0.268133, -0.550685, -0.04897, -0.141934, -0.002439, -0.167884, 0.501535, -0.497148, -0.290684, 0.322155, -0.138756, -0.257539, 0.005947, -0.257539, 0.322155, -0.138756, 0.108825, 0.108825, 0.108825, 0.076299, 0.108825, 0.108825, 0.108825, 0.125987, 0.142661, 0.132261, 0.132261, 0.163893, 0.134671, 0.163893]"
[NH3+]CC(O)c1coc2ccc(Br)cc12,"[-0.437891, -0.021838, 0.220689, -0.621801, -0.11254, 0.020958, -0.179954, 0.196404, -0.171784, -0.142122, 0.101335, -0.150933, -0.174814, -0.020647, 0.398785, 0.398785, 0.398785, 0.109406, 0.109406, 0.061414, 0.450681, 0.1443, 0.151502, 0.132025, 0.139849]"
SCCc1c2c(n(Cc3ccccc3)c1C([O-])=O)cccc2,"[-0.311228, -0.090851, -0.12891, -0.046261, -0.043836, 0.113855, -0.063198, -0.062803, 0.080415, -0.146408, -0.094908, -0.112723, -0.09726, -0.158147, -0.055735, 0.678342, -0.769444, -0.81944, -0.190681, -0.112397, -0.139626, -0.130894, 0.172763, 0.09476, 0.100665, 0.088685, 0.096915, 0.090265, 0.108164, 0.091709, 0.103445, 0.105156, 0.105389, 0.110957, 0.116071, 0.106078, 0.103766, 0.107352]"
C[NH+](C)C(C(N)=O)c1cccc(Br)c1,"[-0.245283, 0.064895, -0.245283, -0.086255, 0.604096, -0.662335, -0.665101, 0.065705, -0.143598, -0.055315, -0.139277, 0.122263, -0.137001, -0.183897, 0.147611, 0.147611, 0.147611, 0.323075, 0.147611, 0.147611, 0.147611, 0.166915, 0.39688, 0.39688, 0.124838, 0.12176, 0.134937, 0.155432]"
O1[C@]2(C)[C@@H](CO)C[C@@H](n3c4ncnc(NC5CC5)c4nc3)[C@H]12,"[-0.37963, 0.267818, -0.427503, -0.092635, 0.102101, -0.62851, -0.205621, 0.112355, -0.103613, 0.285063, -0.549847, 0.286747, -0.548001, 0.381051, -0.350619, 0.141852, -0.261582, -0.261582, -0.034476, -0.465322, 0.141282, 0.004225, 0.141745, 0.141745, 0.141745, 0.083514, 0.06757, 0.06757, 0.408485, 0.102003, 0.102003, 0.081613, 0.08891, 0.340592, 0.070722, 0.123222, 0.123222, 0.123222, 0.123222, 0.139163, 0.116179]"
N#Cc1cc(C(F)(F)F)c(N)c(C(F)(F)F)c1,"[-0.548698, 0.334279, -0.004718, -0.059993, -0.265163, 0.778188, -0.252294, -0.252294, -0.252294, 0.36, -0.61595, -0.265163, 0.778188, -0.252294, -0.252294, -0.252294, -0.059993, 0.160915, 0.380478, 0.380478, 0.160915]"
CN(C)c1ccccc1C(=CC(=O)[O-])C(F)(F)F,"[-0.220511, -0.130591, -0.220511, 0.135659, -0.180397, -0.084214, -0.116573, -0.125329, -0.006125, -0.082591, -0.223448, 0.714974, -0.780432, -0.849056, 0.778826, -0.261906, -0.261906, -0.261906, 0.096924, 0.096924, 0.096924, 0.096924, 0.096924, 0.096924, 0.117377, 0.110081, 0.110146, 0.114168, 0.142721]"
CC(NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1)C1CCCO1,"[-0.386428, 0.149211, -0.483057, 0.699385, -0.766783, -0.489375, -0.005473, 0.054022, -0.129116, -0.192365, 0.173753, -0.20547, -0.068408, 0.006801, -0.393255, 0.590594, -0.748027, -0.174128, -0.187379, -0.127063, 0.16074, -0.183484, -0.147548, 0.079856, -0.384457, 0.119016, 0.118472, 0.122947, 0.05974, 0.321868, 0.329406, 0.088883, 0.068431, 0.112537, 0.119604, 0.072716, 0.104786, 0.093794, 0.069938, 0.377778, 0.108285, 0.12873, 0.124362, 0.11918, 0.03996, 0.097301, 0.089739, 0.081561, 0.08532, 0.058916, 0.044187]"
CC(C)(C(=O)[O-])n1nc(C#N)cc1-c1cccs1,"[-0.39339, 0.169475, -0.39339, 0.651321, -0.786255, -0.789385, 0.132557, -0.337603, 0.120614, 0.314834, -0.492173, -0.279873, 0.120777, -0.031753, -0.14566, -0.116323, -0.18703, 0.073624, 0.125088, 0.125088, 0.125088, 0.125088, 0.125088, 0.125088, 0.185027, 0.141258, 0.129464, 0.163352]"
CC1(C)CC[NH+](Cc2ccccc2)CC(C[NH3+])(CO)C1,"[-0.393038, 0.233929, -0.393038, -0.220795, -0.035542, 0.009518, -0.094727, 0.063609, -0.148834, -0.091232, -0.095565, -0.091232, -0.148834, -0.116488, 0.078339, -0.019452, -0.448845, 0.05263, -0.579125, -0.27131, 0.112637, 0.112637, 0.112637, 0.112637, 0.112637, 0.112637, 0.10316, 0.10316, 0.115516, 0.115516, 0.273016, 0.137109, 0.137109, 0.127225, 0.111375, 0.110958, 0.111375, 0.127225, 0.130897, 0.130897, 0.111115, 0.111115, 0.395157, 0.395157, 0.395157, 0.069907, 0.069907, 0.436579, 0.107788, 0.107788]"
Nc1c(Br)ccc2c1CC(c1ncco1)C2,"[-0.690546, 0.204932, -0.018154, -0.135646, -0.136904, -0.187352, 0.080909, -0.056931, -0.166812, -0.053482, 0.386197, -0.529726, -0.046711, -0.00909, -0.178458, -0.188468, 0.344459, 0.344459, 0.12207, 0.117096, 0.09933, 0.09933, 0.099793, 0.145373, 0.15124, 0.101547, 0.101547]"
NS(=O)(=O)c1ccc(Br)cc1O,"[-0.8321, 1.285938, -0.641979, -0.641979, -0.294992, -0.032535, -0.176911, 0.160205, -0.117856, -0.26747, 0.377825, -0.52348, 0.411296, 0.411296, 0.138952, 0.143094, 0.170364, 0.430331]"
C[NH+](C)CC([NH3+])c1ccc(Br)s1,"[-0.245199, 0.086901, -0.245199, -0.125068, 0.143371, -0.468141, -0.067389, -0.132593, -0.157943, 0.007805, -0.044344, 0.066762, 0.144644, 0.144644, 0.144644, 0.337878, 0.144644, 0.144644, 0.144644, 0.149204, 0.149204, 0.145429, 0.404537, 0.404537, 0.404537, 0.161354, 0.15649]"
[NH2+]=C1N2[C@@H](C[C@H](c3ccccc3)N1C)CC[C@@H]2CCc1ccccc1,"[-0.646537, 0.497175, -0.234642, 0.1584, -0.249677, 0.085211, 0.045267, -0.149191, -0.092221, -0.106094, -0.088226, -0.141883, -0.157699, -0.23264, -0.171809, -0.172063, 0.132538, -0.186933, -0.168679, 0.109268, -0.167215, -0.099693, -0.118026, -0.097092, -0.166021, 0.381874, 0.3942, 0.063263, 0.103637, 0.124249, 0.072902, 0.114345, 0.109764, 0.108327, 0.109882, 0.106566, 0.111395, 0.134409, 0.133475, 0.104038, 0.089626, 0.099181, 0.08983, 0.07246, 0.089162, 0.091334, 0.092046, 0.084174, 0.111857, 0.105807, 0.103261, 0.104525, 0.112895]"
C=C(C)[C@@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1,"[-0.450351, 0.191702, -0.387775, -0.006819, -0.152738, -0.161472, 0.037257, -0.167152, -0.247732, 0.349633, -0.404523, 0.414665, -0.431486, -0.279008, 0.579235, -0.684124, -0.230976, 0.196222, -0.227213, 0.138418, 0.138418, 0.119868, 0.119868, 0.119868, 0.062986, 0.079936, 0.079936, 0.094421, 0.094421, 0.121688, 0.183195, 0.150947, 0.150947, 0.150947, 0.066787, 0.095002, 0.095002]"
COC(=O)CC(C#N)(CC(=O)OC)c1nc2ccccc2n1C,"[-0.131958, -0.25498, 0.659421, -0.57177, -0.354882, 0.104196, 0.310808, -0.497864, -0.34572, 0.651, -0.583474, -0.256179, -0.13075, 0.245106, -0.510492, 0.148934, -0.163496, -0.114086, -0.098689, -0.177892, 0.083516, -0.029499, -0.228901, 0.111463, 0.122686, 0.109094, 0.190038, 0.170543, 0.172127, 0.154063, 0.123601, 0.112223, 0.109993, 0.125403, 0.109129, 0.108443, 0.125676, 0.142503, 0.121157, 0.139509]"
N#Cc1ccccc1S(=O)(=O)NC1COC2C(O)COC12,"[-0.496628, 0.323627, 0.046377, -0.093553, -0.052132, -0.053846, -0.069024, -0.135342, 1.192152, -0.618865, -0.618865, -0.56582, 0.094434, 0.009941, -0.35923, 0.070081, 0.185703, -0.645282, -0.007722, -0.35923, 0.097083, 0.156462, 0.138224, 0.138769, 0.142974, 0.375872, 0.093176, 0.08633, 0.08633, 0.073783, 0.06603, 0.448272, 0.084488, 0.084488, 0.080947]"
CNc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl,"[-0.171914, -0.2675, 0.199637, -0.070549, -0.212442, 0.002173, 0.22914, -0.236731, 0.049379, -0.194778, 0.044288, -0.194778, 0.049379, -0.196112, -0.236731, -0.216358, 0.705133, -0.863962, -0.779977, 0.428879, -0.665048, -0.147444, -0.089021, 0.101841, 0.101841, 0.101841, 0.34527, 0.138773, 0.089546, 0.089546, 0.052286, 0.076485, 0.076485, 0.053735, 0.076485, 0.076485, 0.052286, 0.072821, 0.072821, 0.089546, 0.089546, 0.077698]"
Fc1ccc(-c2csc(Cc3nc(-c4ccncc4)no3)n2)cc1,"[-0.171203, 0.299268, -0.233995, -0.093714, 0.014956, 0.182157, -0.264717, 0.080562, 0.211586, -0.304545, 0.451043, -0.507792, 0.313323, 0.066707, -0.149856, 0.112252, -0.41297, 0.112252, -0.149856, -0.289205, -0.080011, -0.422196, -0.093714, -0.233995, 0.151277, 0.115926, 0.189917, 0.184577, 0.184577, 0.132136, 0.102959, 0.102959, 0.132136, 0.115926, 0.151277]"
O=C([O-])[C@@]1([NH+]2CCCCCC2)C[N@@H+]2CC[C@H]1CC2,"[-0.743842, 0.643353, -0.753823, 0.028721, -0.04413, -0.046867, -0.155555, -0.129845, -0.129845, -0.155555, -0.046867, -0.124214, 0.03666, -0.041847, -0.177485, -0.045606, -0.177485, -0.041847, 0.276698, 0.11812, 0.11812, 0.096893, 0.096893, 0.080713, 0.080713, 0.080713, 0.080713, 0.096893, 0.096893, 0.11812, 0.11812, 0.142853, 0.142853, 0.35471, 0.118632, 0.118632, 0.107656, 0.107656, 0.100916, 0.107656, 0.107656, 0.118632, 0.118632]"
O1CC[N+](CCN=C=NC2CCCCC2)(C)CC1,"[-0.334532, 0.035336, -0.12203, 0.201723, -0.101343, 0.016904, -0.401569, 0.415896, -0.429669, 0.200462, -0.178774, -0.112986, -0.126606, -0.11654, -0.183318, -0.29272, -0.122182, 0.039416, 0.076196, 0.107632, 0.145895, 0.134284, 0.117896, 0.128731, 0.099412, 0.095557, 0.049172, 0.081746, 0.077665, 0.06981, 0.068287, 0.065193, 0.067792, 0.067619, 0.06475, 0.081769, 0.079123, 0.161526, 0.147296, 0.161034, 0.137886, 0.143185, 0.075145, 0.107929]"
Cc1sc(=O)n(Cc2sccc2C#CCCO)c1C,"[-0.339019, -0.01858, -0.070182, 0.44464, -0.616364, -0.150338, -0.030054, -0.046785, 0.07372, -0.180483, -0.154739, 0.0832, -0.184879, -0.064352, -0.137879, 0.139383, -0.656001, 0.147516, -0.375386, 0.128024, 0.128024, 0.128024, 0.120302, 0.120302, 0.172463, 0.13994, 0.116713, 0.116713, 0.056751, 0.056751, 0.453122, 0.133152, 0.133152, 0.133152]"
[S+](O)(c1cc2c(cc1)cccc2)C1SC(=O)NC1=O,"[0.666063, -0.50671, -0.086574, -0.101659, 0.067653, 0.082149, -0.103027, -0.113457, -0.145908, -0.063305, -0.090309, -0.125108, -0.272492, -0.023031, 0.541249, -0.497522, -0.446052, 0.612446, -0.522508, 0.510839, 0.158978, 0.135876, 0.147332, 0.126608, 0.120524, 0.120609, 0.128634, 0.24315, 0.435553]"
COc1cc(OC)c2c(c1)c(C1(C[NH3+])CCCC1)cn2C,"[-0.123916, -0.264079, 0.268971, -0.400693, 0.218075, -0.201655, -0.131602, -0.036177, 0.000925, -0.33368, -0.107579, 0.110775, -0.007652, -0.429954, -0.187103, -0.113427, -0.113427, -0.187103, -0.11578, 0.059249, -0.222784, 0.105513, 0.105513, 0.105513, 0.138656, 0.107001, 0.107001, 0.107001, 0.128179, 0.09345, 0.09345, 0.387166, 0.387166, 0.387166, 0.084524, 0.084524, 0.064853, 0.064853, 0.064853, 0.064853, 0.084524, 0.084524, 0.130098, 0.112745, 0.112745, 0.112745]"
CC(C)c1csc(Nc2ccc(C(=O)[O-])o2)n1,"[-0.357949, 0.078498, -0.357949, 0.224062, -0.317244, 0.037394, 0.334689, -0.37868, 0.381295, -0.332033, -0.155196, 0.023217, 0.654805, -0.819742, -0.82404, -0.219076, -0.563956, 0.106966, 0.106966, 0.106966, 0.061391, 0.106966, 0.106966, 0.106966, 0.174805, 0.395574, 0.160555, 0.157784]"
CCn1cc(CC2C(O)c3ccccc3S(=O)(=O)N2C)c(C)n1,"[-0.348877, -0.005484, 0.190887, -0.141546, -0.073872, -0.181016, 0.06125, 0.156983, -0.594942, 0.057632, -0.11594, -0.060238, -0.085224, -0.078656, -0.15593, 1.168949, -0.634654, -0.65286, -0.300117, -0.209704, 0.196682, -0.381203, -0.495511, 0.120143, 0.11235, 0.112692, 0.090816, 0.094828, 0.171242, 0.1098, 0.107127, 0.06231, 0.060405, 0.360049, 0.131395, 0.124087, 0.128414, 0.137594, 0.108494, 0.131283, 0.123879, 0.134829, 0.133284, 0.128372]"
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C3CC3)c12,"[-0.363484, 0.116869, -0.275169, 0.608353, -0.606678, -0.292646, 0.245538, -0.407903, 0.003887, -0.229997, 0.093638, -0.178172, -0.199377, 0.138188, -0.248569, -0.130029, 0.094443, -0.399376, 0.595803, -0.707461, -0.144818, -0.201754, -0.201754, -0.059805, 0.117861, 0.117861, 0.117861, 0.067623, 0.067623, 0.141467, 0.141467, 0.141467, 0.128844, 0.128844, 0.128844, 0.133026, 0.136869, 0.098613, 0.098613, 0.098613, 0.302582, 0.110799, 0.117848, 0.117848, 0.117848, 0.117848]"
CCn1nccc1C=c1sc(=C(C#N)C#N)n(-c2ccccc2)c1=O,"[-0.350526, -0.007064, 0.154886, -0.385753, 0.008591, -0.252939, 0.109299, -0.081593, -0.105091, 0.069092, 0.177317, -0.146179, 0.32363, -0.484672, 0.32363, -0.484672, -0.165107, 0.160078, -0.157335, -0.075349, -0.08323, -0.075349, -0.157335, 0.52366, -0.50781, 0.118153, 0.118153, 0.118153, 0.101476, 0.101476, 0.139039, 0.161589, 0.165593, 0.144488, 0.119643, 0.117928, 0.119643, 0.144488]"
CC(=O)c1nnn(-c2nonc2NC(=O)C[NH+]2CCOCC2)c1C,"[-0.490112, 0.569277, -0.570914, -0.081165, -0.232129, -0.065126, 0.061138, 0.161411, -0.216588, 0.085815, -0.253774, 0.258225, -0.381461, 0.614495, -0.557714, -0.214045, 0.030057, -0.084577, 0.044635, -0.327802, 0.044635, -0.084577, 0.232193, -0.415502, 0.166691, 0.166691, 0.166691, 0.336988, 0.180236, 0.180236, 0.323108, 0.133906, 0.133906, 0.082937, 0.082937, 0.082937, 0.082937, 0.133906, 0.133906, 0.161862, 0.161862, 0.161862]"
CC(C(=O)N(C)CC1COc2ccccc2O1)[NH+]1CCOC(C)(C)C1,"[-0.390156, 0.036454, 0.463942, -0.611746, -0.097342, -0.224063, -0.105659, 0.140028, -0.021544, -0.260952, 0.140925, -0.197918, -0.111474, -0.113759, -0.1972, 0.144039, -0.275399, -0.007139, -0.092984, 0.051261, -0.358527, 0.374234, -0.43533, -0.43533, -0.151513, 0.143097, 0.143097, 0.143097, 0.136561, 0.123033, 0.123033, 0.123033, 0.115168, 0.115168, 0.071606, 0.102952, 0.102952, 0.134333, 0.108067, 0.108067, 0.135018, 0.327866, 0.125111, 0.125111, 0.081865, 0.081865, 0.130427, 0.130427, 0.130427, 0.130427, 0.130427, 0.130427, 0.142246, 0.142246]"
[S+](O)(c1c(C#N)c(=O)[nH]c(-c2cc(OC(F)(F)F)ccc2)c1)C,"[0.777752, -0.517721, 0.027252, -0.143861, 0.3169, -0.46816, 0.563454, -0.641982, -0.318172, 0.305686, 0.02662, -0.218867, 0.296399, -0.38895, 0.971959, -0.257166, -0.257044, -0.255611, -0.221366, -0.047852, -0.142397, -0.266584, -0.526928, 0.513725, 0.401249, 0.17241, 0.154417, 0.130745, 0.133808, 0.200205, 0.21325, 0.230341, 0.23649]"
CCOC(=O)C1=Nn2c(nnc2-c2ccccc2)SC1,"[-0.365109, 0.124301, -0.262744, 0.580849, -0.557789, 0.140205, -0.215716, 0.070788, 0.184292, -0.359992, -0.361983, 0.242144, 0.009324, -0.113223, -0.091931, -0.083466, -0.091931, -0.113223, 0.030317, -0.233095, 0.121284, 0.121284, 0.121284, 0.080019, 0.080019, 0.110918, 0.116376, 0.112104, 0.116376, 0.110918, 0.188699, 0.188699]"
OC12CCCCC1Cc1c(ccc3ncccc13)O2,"[-0.665888, 0.496459, -0.262431, -0.110148, -0.13064, -0.140746, -0.08357, -0.172345, -0.074012, 0.231165, -0.179071, -0.156204, 0.191938, -0.467431, 0.111208, -0.147837, -0.081334, 0.001606, -0.354347, 0.4556, 0.107735, 0.107735, 0.07324, 0.07324, 0.073659, 0.073659, 0.078163, 0.078163, 0.083757, 0.096485, 0.096485, 0.140146, 0.118638, 0.088284, 0.127038, 0.121602]"
CCC(CO)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl,"[-0.319317, -0.128532, 0.149965, 0.084465, -0.623763, -0.595317, 1.230679, -0.647433, -0.647433, -0.344376, 0.377664, -0.629092, -0.306166, 0.214966, -0.119642, -0.295329, 0.197551, -0.083798, 0.099967, 0.099967, 0.099967, 0.075096, 0.075096, 0.05789, 0.055332, 0.055332, 0.433471, 0.363599, 0.369115, 0.369115, 0.17032, 0.160639]"
CNC(=O)c1nccc(OC2CC2)c1OC(C)C,"[-0.172903, -0.341201, 0.541556, -0.715213, 0.026405, -0.45029, 0.119696, -0.262996, 0.206832, -0.203453, 0.153749, -0.261979, -0.269446, 0.091585, -0.245277, 0.287346, -0.401693, -0.406872, 0.103364, 0.120279, 0.096118, 0.367331, 0.097469, 0.152668, 0.089652, 0.123556, 0.134336, 0.129054, 0.133306, 0.049292, 0.1154, 0.120495, 0.122197, 0.110937, 0.119249, 0.119452]"
CSc1nnc2c(n1)OC(C)Nc1ccc(Br)cc1-2,"[-0.356865, -0.009844, 0.320367, -0.293367, -0.163235, 0.057116, 0.402048, -0.46219, -0.342283, 0.379662, -0.413588, -0.440141, 0.227814, -0.184682, -0.111933, 0.085549, -0.15185, -0.160119, -0.058668, 0.150818, 0.150818, 0.150818, 0.066786, 0.138265, 0.138265, 0.138265, 0.355901, 0.142332, 0.131196, 0.112749]"
CCC(CC)n1c(=O)n(CC2CC[NH2+]C2)c2cc(C(=O)[O-])cnc12,"[-0.322294, -0.132975, 0.156304, -0.132975, -0.322294, -0.237063, 0.579703, -0.630178, -0.182792, -0.050068, -0.009917, -0.182594, 0.002308, -0.190132, -0.03192, 0.057487, -0.127643, -0.115878, 0.70055, -0.818434, -0.828386, 0.081207, -0.430701, 0.273185, 0.104197, 0.104197, 0.104197, 0.080525, 0.080525, 0.061256, 0.080525, 0.080525, 0.104197, 0.104197, 0.104197, 0.105913, 0.105913, 0.081814, 0.101704, 0.101704, 0.101916, 0.101916, 0.373825, 0.373825, 0.101633, 0.101633, 0.141846, 0.093325]"
COc1ccc2c(c1)CC(c1cccnc1OC)[NH2+]C2c1ccncc1,"[-0.130545, -0.245509, 0.274743, -0.245793, -0.093449, -0.046884, 0.101545, -0.275833, -0.231901, 0.141719, -0.12695, -0.057568, -0.183406, 0.121955, -0.475586, 0.38593, -0.21694, -0.128321, -0.255016, 0.078087, 0.089006, -0.183931, 0.117051, -0.424023, 0.117051, -0.183931, 0.107527, 0.107527, 0.107527, 0.133914, 0.107582, 0.139214, 0.126923, 0.126923, 0.103616, 0.145504, 0.128832, 0.095295, 0.106375, 0.106375, 0.106375, 0.35409, 0.35409, 0.128937, 0.149309, 0.096628, 0.096628, 0.149309]"
Cc1nc2c(Cl)cc(Br)cn2c1C[NH3+],"[-0.388208, 0.239237, -0.588926, 0.232843, 0.071908, -0.069976, -0.19181, 0.073113, -0.093268, -0.064854, 0.044601, -0.040969, -0.005682, -0.439727, 0.142703, 0.132914, 0.138856, 0.171771, 0.171727, 0.129435, 0.148024, 0.400924, 0.391566, 0.393796]"
CCc1ncc2c(n1)CN(C(=O)C1(c3cccs3)CC1(C)C)C2,"[-0.309131, -0.181162, 0.43754, -0.474109, 0.117696, -0.035786, 0.272982, -0.495748, -0.098351, -0.156439, 0.499789, -0.643182, -0.067457, 0.002797, -0.169906, -0.113725, -0.201865, 0.045052, -0.31052, 0.234439, -0.378901, -0.378901, -0.046029, 0.108257, 0.108257, 0.108257, 0.099709, 0.099709, 0.121983, 0.116315, 0.116315, 0.133693, 0.127236, 0.161223, 0.132779, 0.132779, 0.114995, 0.114995, 0.114995, 0.114995, 0.114995, 0.114995, 0.097217, 0.097217]"
COc1ccc2c(=O)n(CSc3nnnn3C)cnc2c1,"[-0.132431, -0.218926, 0.303545, -0.2328, -0.032955, -0.168126, 0.510655, -0.620144, -0.096821, -0.053065, -0.028546, 0.186912, -0.347856, -0.12113, -0.187618, 0.167297, -0.254772, 0.222018, -0.485871, 0.262178, -0.298613, 0.111205, 0.111205, 0.111205, 0.146833, 0.118474, 0.14386, 0.14386, 0.147666, 0.147666, 0.147666, 0.144776, 0.152656]"
Cc1cc(SCC(C)([NH2+]C2CC2)C(=O)[O-])n(C)n1,"[-0.387604, 0.266443, -0.337458, 0.055757, -0.085425, -0.225011, 0.178159, -0.41852, -0.262948, 0.115536, -0.253154, -0.253107, 0.651757, -0.749597, -0.767721, 0.208807, -0.256978, -0.484306, 0.130452, 0.130452, 0.130452, 0.168574, 0.143678, 0.143678, 0.13694, 0.13694, 0.13694, 0.355484, 0.355484, 0.11554, 0.134306, 0.134306, 0.134306, 0.134306, 0.127844, 0.127844, 0.127844]"
N#Cc1cccnc1SCC(=O)C1=c2ccccc2=NC1,"[-0.48912, 0.321335, -0.050097, -0.027802, -0.158146, 0.132803, -0.3644, 0.189909, -0.053375, -0.287332, 0.500014, -0.522569, -0.074429, 0.040747, -0.128389, -0.065914, -0.051726, -0.17031, 0.245397, -0.461483, -0.067523, 0.152216, 0.142559, 0.112363, 0.164038, 0.164038, 0.117636, 0.125151, 0.125122, 0.131594, 0.153848, 0.153848]"
CN(c1cc(N)n(-c2ccccc2)n1)C1CCCCC1,"[-0.211824, -0.206069, 0.300494, -0.492352, 0.369106, -0.698137, -0.012402, 0.160667, -0.17693, -0.083212, -0.115603, -0.083212, -0.17693, -0.540339, 0.127506, -0.178068, -0.117765, -0.122119, -0.117765, -0.178068, 0.101512, 0.101512, 0.101512, 0.172269, 0.367182, 0.367182, 0.121339, 0.112338, 0.108241, 0.112338, 0.121339, 0.062313, 0.076382, 0.076382, 0.067115, 0.067115, 0.064983, 0.064983, 0.067115, 0.067115, 0.076382, 0.076382]"
Cc1cc(C)nc(SCNC(=O)c2ccccc2F)n1,"[-0.415067, 0.395184, -0.331917, 0.395184, -0.415067, -0.48544, 0.379001, -0.147601, 0.020924, -0.385829, 0.573836, -0.665265, -0.180352, -0.071144, -0.1196, -0.04451, -0.229472, 0.293213, -0.155972, -0.48544, 0.140659, 0.140659, 0.140659, 0.158217, 0.140659, 0.140659, 0.140659, 0.131765, 0.131765, 0.299908, 0.11558, 0.120457, 0.117376, 0.156312]"
NC(=O)c1nc(CCC(F)(F)C(F)(F)F)c2ncccn12,"[-0.65734, 0.595808, -0.697728, 0.106019, -0.474072, 0.113787, -0.139727, -0.281662, 0.382392, -0.194599, -0.194599, 0.626168, -0.220636, -0.220636, -0.220636, 0.191813, -0.408888, 0.147329, -0.196313, 0.061218, -0.01063, 0.3994, 0.3994, 0.102323, 0.102323, 0.137564, 0.137564, 0.107052, 0.154312, 0.152996]"
P([O-])([O-])(=O)CO[C@H](Cn1c2c([NH+]=C(N)N)nc(N)nc2nc1)C,"[1.313894, -1.035559, -1.035559, -1.005977, -0.234021, -0.267897, 0.222813, -0.116569, 0.02037, -0.136, 0.393252, -0.432147, 0.7155, -0.64759, -0.64759, -0.536762, 0.610038, -0.668364, -0.566828, 0.352256, -0.501967, 0.158741, -0.401728, 0.07267, 0.07267, 0.046092, 0.107102, 0.107102, 0.318063, 0.380471, 0.380471, 0.380471, 0.380471, 0.356073, 0.356073, 0.13506, 0.118302, 0.118302, 0.118302]"
Cc1nc(N(C)C)nc(NCC2C[NH2+]CCO2)c1C,"[-0.403304, 0.329658, -0.589703, 0.49382, -0.122188, -0.214631, -0.214631, -0.594933, 0.379552, -0.426223, -0.028004, 0.176549, -0.081363, -0.179227, -0.047205, 0.03724, -0.338202, -0.122539, -0.337152, 0.133042, 0.133042, 0.133042, 0.102454, 0.102454, 0.102454, 0.102454, 0.102454, 0.102454, 0.308396, 0.074388, 0.074388, 0.071666, 0.119473, 0.119473, 0.375783, 0.375783, 0.115825, 0.115825, 0.080118, 0.080118, 0.119133, 0.119133, 0.119133]"
Cc1nc(SCCO)c2oc3ccccc3c2n1,"[-0.438587, 0.475782, -0.429024, 0.157141, -0.04979, -0.177831, 0.142489, -0.631418, 0.066405, -0.183256, 0.223026, -0.199547, -0.061437, -0.122739, -0.085698, -0.083742, 0.179568, -0.500852, 0.142598, 0.142598, 0.142598, 0.111484, 0.111484, 0.05812, 0.05812, 0.444083, 0.150237, 0.118104, 0.11748, 0.1226]"
O=C1Nc2ccccc2S(=O)(=O)N1CC#Cc1ccc(Cl)cc1,"[-0.655874, 0.679749, -0.439389, 0.272403, -0.196228, -0.038554, -0.109051, -0.059607, -0.234083, 1.194817, -0.605102, -0.605102, -0.360171, 0.051811, -0.113661, -0.141808, 0.122131, -0.103185, -0.161767, 0.160784, -0.14581, -0.161767, -0.103185, 0.386829, 0.162547, 0.12793, 0.122946, 0.140656, 0.135819, 0.135819, 0.127093, 0.142958, 0.142958, 0.127093]"
[NH3+]C1(c2ccccc2C[NH+]2CCOCC2)CCCCCC1,"[-0.507565, 0.264865, -0.026486, -0.153935, -0.08044, -0.092778, -0.146508, 0.035456, -0.102663, -0.003128, -0.081427, 0.050771, -0.345461, 0.050771, -0.081427, -0.223586, -0.1255, -0.128077, -0.128077, -0.1255, -0.223586, 0.39476, 0.39476, 0.39476, 0.136576, 0.113014, 0.115386, 0.14504, 0.122373, 0.122373, 0.335393, 0.131853, 0.131853, 0.08204, 0.08204, 0.08204, 0.08204, 0.131853, 0.131853, 0.105074, 0.105074, 0.081159, 0.081159, 0.074837, 0.074837, 0.074837, 0.074837, 0.081159, 0.081159, 0.105074, 0.105074]"
Nc1cc2c(-c3ccc(Br)cc3)noc2o1,"[-0.720974, 0.442426, -0.392587, -0.153346, 0.154836, 0.047386, -0.096448, -0.139269, 0.118832, -0.142452, -0.139269, -0.096448, -0.373089, -0.090425, 0.340772, -0.232981, 0.387289, 0.387289, 0.176405, 0.123569, 0.137458, 0.137458, 0.123569]"
N#CCC1(CN2C(=O)CCc3cc(N)ccc32)CC1,"[-0.569816, 0.400948, -0.245303, 0.145522, -0.070707, -0.160915, 0.546595, -0.657078, -0.261263, -0.137733, 0.039642, -0.275412, 0.28831, -0.739932, -0.222318, -0.167443, 0.083457, -0.262661, -0.262661, 0.154696, 0.154696, 0.099297, 0.099297, 0.124769, 0.124769, 0.097587, 0.097587, 0.131873, 0.353677, 0.353677, 0.126092, 0.115799, 0.123738, 0.123738, 0.123738, 0.123738]"
O=C1C[NH2+]Cc2oc(-c3cc(F)ccc3F)cc21,"[-0.547277, 0.486033, -0.157722, -0.160179, -0.110542, 0.252951, -0.151026, 0.193588, -0.068357, -0.240207, 0.286129, -0.164406, -0.196133, -0.192898, 0.245635, -0.142214, -0.233419, -0.185097, 0.163307, 0.163307, 0.384778, 0.384778, 0.170988, 0.170988, 0.155517, 0.158271, 0.157979, 0.175226]"
Brc1c2c(cc3c1OCO3)NCCC2,"[-0.097536, -0.029687, -0.072308, 0.203028, -0.327001, 0.183447, 0.06407, -0.285028, 0.241255, -0.27528, -0.442132, 0.033914, -0.146786, -0.13924, 0.159339, 0.083106, 0.083106, 0.322662, 0.059741, 0.059741, 0.082348, 0.082348, 0.078447, 0.078447]"
[O-]C(=O)[C@@H]1[C@@H]([NH+]=C(N)N)[C@H](O)[C@@H](NC(=O)C)[NH2+]C1,"[-0.82147, 0.705826, -0.753507, -0.215242, 0.102134, -0.441749, 0.680874, -0.705523, -0.719467, 0.131944, -0.618873, 0.207714, -0.473043, 0.670037, -0.639888, -0.497433, -0.220972, -0.012452, 0.122379, 0.082301, 0.36816, 0.407615, 0.404995, 0.417486, 0.350198, 0.090838, 0.372746, 0.11963, 0.380185, 0.170953, 0.161902, 0.16258, 0.382444, 0.371334, 0.122816, 0.132528]"
[O-][N+](=O)c1c[nH]c(C(=O)NNC(=O)NC2CCCC2)c1,"[-0.466923, 0.619336, -0.451525, -0.028158, 0.03397, -0.186561, 0.025417, 0.494052, -0.628555, -0.281864, -0.364088, 0.67281, -0.701577, -0.51617, 0.193359, -0.185143, -0.116264, -0.111151, -0.182851, -0.206334, 0.167479, 0.374767, 0.335901, 0.343542, 0.365381, 0.050013, 0.087537, 0.079248, 0.066166, 0.064716, 0.063092, 0.064608, 0.074827, 0.080497, 0.170445]"
CC(=Cc1ccccc1)[C@@H]1NC(=O)c2c(sc3c2CC[N@H+](C)C3)N1,"[-0.360421, 0.059208, -0.214414, 0.115394, -0.147782, -0.09808, -0.111194, -0.09808, -0.147782, 0.269957, -0.472492, 0.57928, -0.707796, -0.290388, 0.207532, 0.012152, -0.105077, 0.057105, -0.167261, -0.031451, 0.036263, -0.243668, -0.049395, -0.368439, 0.117911, 0.117911, 0.117911, 0.109718, 0.110603, 0.105613, 0.104058, 0.105613, 0.110603, 0.066824, 0.359378, 0.107684, 0.107684, 0.116614, 0.116614, 0.343416, 0.143791, 0.143791, 0.143791, 0.128149, 0.128149, 0.371005]"
Cc1noc(C)c1Cn1nnc(C[NH3+])c1C(C)(C)C,"[-0.386998, 0.256756, -0.387888, -0.08956, 0.289649, -0.41221, -0.183271, -0.048874, 0.122389, -0.189508, -0.329948, 0.06254, 0.015178, -0.419046, 0.00379, 0.240498, -0.395229, -0.395229, -0.395229, 0.141677, 0.141677, 0.141677, 0.152785, 0.152785, 0.152785, 0.125666, 0.125666, 0.119657, 0.119657, 0.395156, 0.395156, 0.395156, 0.120299, 0.120299, 0.120299, 0.120299, 0.120299, 0.120299, 0.120299, 0.120299, 0.120299]"
Cc1noc(C(C)C)c1C(=O)Nc1nncs1,"[-0.406282, 0.29655, -0.352874, -0.051782, 0.256763, 0.050097, -0.356291, -0.354128, -0.301715, 0.597046, -0.548566, -0.394689, 0.327413, -0.367994, -0.256288, -0.01284, 0.072638, 0.155988, 0.155988, 0.155988, 0.085152, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.365112, 0.187417]"
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]"
CCS(=O)(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)nn1,"[-0.294016, -0.268377, 1.1154, -0.657088, -0.657088, 0.002975, -0.050296, -0.103835, 0.215666, -0.025933, -0.09251, -0.208325, 0.28981, -0.55865, 1.332585, -0.573313, -0.658713, -0.658713, -0.208325, -0.09251, -0.236412, -0.198586, 0.122797, 0.122797, 0.122797, 0.166386, 0.166386, 0.161612, 0.158867, 0.117648, 0.133743, 0.39435, 0.222494, 0.222494, 0.222494, 0.133743, 0.117648]"
COc1cc(O)c(C(C)=O)c2c1CCC(C)(C)O2,"[-0.133226, -0.207741, 0.279207, -0.436469, 0.369461, -0.539227, -0.338324, 0.599325, -0.477518, -0.620608, 0.249088, -0.186103, -0.121067, -0.223514, 0.391405, -0.428921, -0.428921, -0.273873, 0.109407, 0.109407, 0.109407, 0.162662, 0.467151, 0.149041, 0.149041, 0.149041, 0.082243, 0.082243, 0.101135, 0.101135, 0.125853, 0.125853, 0.125853, 0.125853, 0.125853, 0.125853]"
Clc1cc2nnc(C3Cc4ccccc4O3)n2cn1,"[-0.09619, 0.308901, -0.277451, 0.339786, -0.39657, -0.302604, 0.221503, 0.151618, -0.207832, 0.000452, -0.128685, -0.13942, -0.084842, -0.222642, 0.208231, -0.278504, -0.088276, 0.256027, -0.42155, 0.210556, 0.103492, 0.112369, 0.112369, 0.119306, 0.106442, 0.107331, 0.141582, 0.1446]"
[NH3+]CCNC(=O)CCOc1cccn2ccnc12,"[-0.458503, 0.013312, -0.021379, -0.410841, 0.61495, -0.742112, -0.301162, 0.093352, -0.232789, 0.156629, -0.204335, -0.137691, -0.048059, 0.080797, -0.15305, -0.004386, -0.529772, 0.187901, 0.412868, 0.395879, 0.399866, 0.110529, 0.121898, 0.099911, 0.07368, 0.357, 0.137337, 0.134124, 0.064058, 0.075679, 0.143286, 0.136363, 0.145227, 0.158444, 0.130987]"
COc1cccc(NS(=O)(=O)C2=CC(C(=O)N3CCCC3)=NC2)c1,"[-0.128161, -0.255285, 0.287479, -0.284716, -0.042807, -0.264291, 0.299402, -0.540841, 1.216332, -0.617896, -0.617896, -0.108166, -0.105331, 0.160398, 0.468843, -0.666326, -0.128111, -0.012153, -0.134884, -0.134884, -0.012153, -0.359354, -0.059309, -0.348969, 0.106129, 0.106129, 0.106129, 0.125997, 0.111866, 0.119038, 0.373329, 0.188812, 0.079687, 0.079687, 0.086688, 0.086688, 0.086688, 0.086688, 0.079687, 0.079687, 0.164718, 0.164718, 0.156717]"
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]"
N#CC([NH2+]Cc1ccc2c(c1)OCO2)c1ccco1,"[-0.429821, 0.300657, 0.056112, -0.224635, -0.056189, 0.05486, -0.155144, -0.197577, 0.163435, 0.162028, -0.253348, -0.276163, 0.229167, -0.272427, 0.114479, -0.204733, -0.196244, 0.044812, -0.154446, 0.200414, 0.362584, 0.362584, 0.133552, 0.133552, 0.131109, 0.144805, 0.167587, 0.0888, 0.0888, 0.176554, 0.157516, 0.147321]"
Cc1c(-c2c(N)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,"[-0.406023, 0.238094, -0.208792, -0.084829, 0.195137, -0.523313, 0.275644, -0.443089, 0.300667, -0.569495, 0.473995, -0.649224, -0.165429, 0.146465, -0.162057, -0.080689, -0.092582, -0.080689, -0.162057, 0.002178, -0.251344, 0.154973, 0.154973, 0.154973, 0.395275, 0.395275, 0.131365, 0.114502, 0.113066, 0.114502, 0.131365, 0.129054, 0.129054, 0.129054]"
COc1cc(-c2nnc3n2C(=O)CS3)cc(OC)c1OC,"[-0.127755, -0.202359, 0.185095, -0.271962, 0.036093, 0.309335, -0.340572, -0.369003, 0.240791, -0.197137, 0.628121, -0.491843, -0.327496, 0.042415, -0.271962, 0.185095, -0.202359, -0.127755, 0.02527, -0.227504, -0.139124, 0.105516, 0.105516, 0.105516, 0.13707, 0.217533, 0.217533, 0.13707, 0.105516, 0.105516, 0.105516, 0.100771, 0.100771, 0.100771]"
S1(=O)(=O)N=C2SC(SCC(=O)OCC)=NN2CC1,"[1.282379, -0.652583, -0.658636, -0.631308, 0.318066, 0.072106, 0.083089, 0.02485, -0.320777, 0.678525, -0.603082, -0.289195, 0.125623, -0.366003, -0.26859, 0.041468, -0.000571, -0.365261, 0.182075, 0.182862, 0.074311, 0.071776, 0.123511, 0.117865, 0.118247, 0.146222, 0.106615, 0.194654, 0.211762]"
Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1cccs1,"[-0.415843, 0.285672, -0.414309, 0.72403, -0.717966, -0.470225, 0.538654, -0.609883, -0.060018, -0.506519, 1.231591, -0.634619, -0.634619, -0.24415, -0.069001, -0.109786, -0.146913, 0.164955, 0.162515, 0.162515, 0.162515, 0.393187, 0.403737, 0.297894, 0.160729, 0.152483, 0.193376]"
N#Cc1cc2c(nc1NC1(CO)CCCC1)CCC2,"[-0.574823, 0.35248, -0.156849, -0.095869, -0.027091, 0.256883, -0.402898, 0.369298, -0.425098, 0.2492, 0.044891, -0.590356, -0.211008, -0.119033, -0.119033, -0.211008, -0.199747, -0.106944, -0.149979, 0.137596, 0.317693, 0.067542, 0.067542, 0.402181, 0.085003, 0.085003, 0.067476, 0.067476, 0.067476, 0.067476, 0.085003, 0.085003, 0.102566, 0.102566, 0.07245, 0.07245, 0.082242, 0.082242]"
COc1ccc(C)c2c(Br)c(C(C)=O)[nH]c12,"[-0.129694, -0.210417, 0.16481, -0.235526, -0.167598, 0.116747, -0.365937, -0.08659, -0.010261, -0.065588, -0.0107, 0.521685, -0.467829, -0.593557, -0.271438, 0.091179, 0.104949, 0.104949, 0.104949, 0.128227, 0.112106, 0.113504, 0.113504, 0.113504, 0.158, 0.158, 0.158, 0.351021]"
CC(C)(C)OC(=O)Nc1ccc2oc(C#N)nc2c1,"[-0.432929, 0.4553, -0.432929, -0.432929, -0.382121, 0.755385, -0.626209, -0.46957, 0.264838, -0.168905, -0.163472, 0.173765, -0.192181, 0.359515, 0.240072, -0.367234, -0.440118, 0.153361, -0.255506, 0.125807, 0.125807, 0.125807, 0.125807, 0.125807, 0.125807, 0.125807, 0.125807, 0.125807, 0.373787, 0.127119, 0.157423, 0.171271]"
COC(=O)C1CC(=O)N(C)c2sc(C)c(C)c2C1=O,"[-0.132809, -0.251679, 0.637078, -0.583909, -0.23557, -0.275895, 0.57045, -0.623928, -0.111346, -0.219096, 0.096997, 0.016237, 0.029082, -0.354319, 0.076686, -0.352538, -0.20471, 0.490364, -0.512268, 0.117076, 0.117076, 0.117076, 0.166319, 0.140989, 0.140989, 0.126976, 0.126976, 0.126976, 0.131973, 0.131973, 0.131973, 0.121601, 0.121601, 0.121601]"
CCC1C[NH2+]C(C)C[NH+]1Cc1cc(F)cc(Cl)c1,"[-0.323771, -0.133742, 0.08393, -0.075986, -0.220817, 0.166327, -0.393854, -0.119938, -0.035666, -0.096877, 0.131081, -0.291709, 0.332828, -0.158752, -0.302395, 0.193703, -0.126921, -0.248727, 0.109745, 0.109745, 0.109745, 0.093803, 0.093803, 0.122715, 0.144485, 0.144485, 0.375553, 0.375553, 0.115743, 0.132392, 0.132392, 0.132392, 0.15589, 0.15589, 0.321929, 0.146103, 0.146103, 0.164683, 0.176752, 0.161381]"
CCC(=O)NC1C(C)(C)C(NC(=O)CC)C1(C)C,"[-0.303065, -0.21824, 0.608952, -0.714894, -0.423987, 0.041328, 0.141458, -0.392086, -0.382405, 0.038755, -0.423468, 0.607311, -0.713523, -0.220114, -0.298425, 0.1381, -0.385341, -0.379575, 0.102883, 0.110335, 0.100766, 0.124023, 0.1141, 0.32251, 0.069695, 0.115545, 0.112701, 0.110274, 0.119092, 0.119741, 0.122268, 0.070669, 0.320045, 0.11342, 0.125331, 0.101496, 0.108968, 0.10051, 0.11095, 0.108715, 0.113902, 0.122114, 0.119727, 0.119441]"
S(=O)(=O)(N1[C@H](C([O-])=O)CC2(SCCS2)C1)c1ccccc1,"[1.121423, -0.626021, -0.62469, -0.318614, 0.010407, 0.681207, -0.834465, -0.765021, -0.230908, 0.136272, -0.148021, -0.128302, -0.121934, -0.168897, -0.086332, -0.120953, -0.077554, -0.08716, -0.053873, -0.086756, -0.085431, 0.100403, 0.100314, 0.11409, 0.10196, 0.132498, 0.127603, 0.101482, 0.092285, 0.11015, 0.130927, 0.127733, 0.117945, 0.127485, 0.13075]"
O=C(c1ccccn1)C1(c2ccccc2)CCOCC1,"[-0.496739, 0.404471, 0.131558, -0.148025, -0.019167, -0.138179, 0.110852, -0.421659, 0.008101, 0.042989, -0.142855, -0.088292, -0.108638, -0.088292, -0.142855, -0.211777, 0.082914, -0.373778, 0.082914, -0.211777, 0.137347, 0.127895, 0.132889, 0.101688, 0.110333, 0.10769, 0.10647, 0.10769, 0.110333, 0.109251, 0.109251, 0.062224, 0.062224, 0.062224, 0.062224, 0.109251, 0.109251]"
Cn1cc(C2(C(=O)N3CC[NH2+]CC3)CC2)c2ccccc12,"[-0.223924, 0.037983, -0.10401, -0.09511, 0.019342, 0.495175, -0.676507, -0.171022, -0.051814, -0.02668, -0.191769, -0.02668, -0.051814, -0.234472, -0.234472, -0.029998, -0.140187, -0.132692, -0.115037, -0.191382, 0.094589, 0.118802, 0.118802, 0.118802, 0.138435, 0.096827, 0.096827, 0.122282, 0.122282, 0.374528, 0.374528, 0.122282, 0.122282, 0.096827, 0.096827, 0.124365, 0.124365, 0.124365, 0.124365, 0.107532, 0.103188, 0.103001, 0.118967]"
FC1=C(C[NH2+]CCC)[C@H]2OC[C@H](C)N3C=C(C([O-])=O)C(=O)C(=C1)[C@H]23,"[-0.140415, 0.232437, -0.12473, -0.012931, -0.189704, -0.0027, -0.105947, -0.327168, 0.127875, -0.30445, -0.011088, 0.131161, -0.391659, -0.057555, 0.115092, -0.324845, 0.720111, -0.834541, -0.852876, 0.439891, -0.632234, -0.034497, -0.204509, 0.015012, 0.129375, 0.128395, 0.354949, 0.34958, 0.103784, 0.106356, 0.085469, 0.085169, 0.10884, 0.104367, 0.104507, 0.070598, 0.07996, 0.105263, 0.074754, 0.13337, 0.129299, 0.136623, 0.122308, 0.151699, 0.105606]"
O=c1n2c3c(nccc3c3c2cccc3)c(OC)c1OC,"[-0.583987, 0.467504, -0.136351, 0.060771, 0.095263, -0.408524, 0.099221, -0.147797, 0.039329, -0.026881, 0.158506, -0.172873, -0.070123, -0.114994, -0.104109, 0.155189, -0.165981, -0.131699, -0.050279, -0.214619, -0.137493, 0.101402, 0.144483, 0.130238, 0.118289, 0.115729, 0.129928, 0.113358, 0.113358, 0.113358, 0.103261, 0.103261, 0.103261]"
S(c1ccccc1)C/C(=N\O)c1n(C)nc(C(F)(F)F)c1,"[-0.140435, 0.066214, -0.138629, -0.086444, -0.101526, -0.086444, -0.138629, -0.212673, 0.173624, -0.198724, -0.398931, 0.051117, 0.229996, -0.261143, -0.356124, -0.04355, 0.769597, -0.252716, -0.252716, -0.252716, -0.252094, 0.118393, 0.112171, 0.109326, 0.112171, 0.118393, 0.138238, 0.138238, 0.45441, 0.136808, 0.136808, 0.136808, 0.171185]"
Clc1cc([N+]([O-])=O)c(O)c(C=NCC2([NH+](C)C)CCCCC2)c1,"[-0.115674, 0.140504, -0.163311, -0.057487, 0.603423, -0.419754, -0.403348, 0.288827, -0.459754, -0.041155, 0.128492, -0.321985, -0.097826, 0.214068, 0.012972, -0.250948, -0.238663, -0.205991, -0.120981, -0.12626, -0.124758, -0.212633, -0.120345, 0.17017, 0.425715, 0.097885, 0.095805, 0.106386, 0.330232, 0.151877, 0.148752, 0.142158, 0.144073, 0.149941, 0.140603, 0.101381, 0.092836, 0.070429, 0.077983, 0.072503, 0.073155, 0.07811, 0.073942, 0.109632, 0.098407, 0.140614]"
Cn1c(-c2ccncc2)nc2c(F)c(F)c(F)cc12,"[-0.222506, -0.022337, 0.27843, 0.059285, -0.16494, 0.114045, -0.416739, 0.114045, -0.16494, -0.530179, 0.043118, 0.138768, -0.109639, 0.037252, -0.108543, 0.21239, -0.131717, -0.31308, 0.121951, 0.13246, 0.13246, 0.13246, 0.143026, 0.099474, 0.099474, 0.143026, 0.182954]"
COC1CC(NC(C)=O)C2OC(c3ccccc3)OCC2O1,"[-0.123352, -0.333733, 0.361247, -0.302181, 0.125861, -0.438577, 0.66888, -0.489534, -0.753257, 0.068512, -0.345806, 0.315693, 0.001692, -0.131672, -0.096406, -0.103854, -0.096406, -0.131672, -0.349352, 0.006687, 0.101758, -0.377966, 0.098714, 0.098714, 0.098714, 0.038122, 0.118707, 0.118707, 0.080581, 0.363493, 0.161626, 0.161626, 0.161626, 0.082484, 0.04365, 0.112022, 0.109287, 0.107563, 0.109287, 0.112022, 0.089613, 0.089613, 0.067269]"
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]"
Nc1nc(CO)nc2c1nnn2CC1CCCO1,"[-0.614731, 0.479433, -0.592206, 0.4217, 0.039215, -0.631347, -0.570284, 0.268685, -0.072432, -0.261084, -0.15785, 0.08318, -0.11887, 0.204419, -0.191224, -0.153199, 0.077677, -0.379316, 0.398253, 0.398253, 0.074384, 0.074384, 0.462665, 0.120108, 0.120108, 0.037482, 0.098199, 0.098199, 0.087788, 0.087788, 0.055314, 0.055314]"
[NH3+]C(CO)c1nnc(-c2ccccc2C(F)(F)F)o1,"[-0.446318, 0.080552, 0.063449, -0.585769, 0.327892, -0.323161, -0.289018, 0.333477, 0.000197, -0.098634, -0.067686, -0.060127, -0.086522, -0.137608, 0.760995, -0.252809, -0.265592, -0.246695, -0.19852, 0.408041, 0.388808, 0.401914, 0.157117, 0.088277, 0.070928, 0.449037, 0.138065, 0.125054, 0.127421, 0.137238]"
O=C(N(C(C)(C)C)C)C12C3C4C5(C(=O)N(C(C)(C)C)C)C3C1C5C24,"[-0.656771, 0.486303, -0.168997, 0.362043, -0.413556, -0.413556, -0.413556, -0.214155, -0.038782, -0.071448, -0.071448, -0.038782, 0.486303, -0.656771, -0.168997, 0.362043, -0.413556, -0.413556, -0.413556, -0.214155, -0.071448, -0.071448, -0.071448, -0.071448, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.114499, 0.114499, 0.114499, 0.092116, 0.092116, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.118392, 0.114499, 0.114499, 0.114499, 0.092116, 0.092116, 0.092116, 0.092116]"
Cc1[nH]c2c(C)ccc(C)c2c1C1(C[NH3+])CCCC1,"[-0.387728, 0.21937, -0.349264, 0.096846, 0.057782, -0.356018, -0.19682, -0.216361, 0.105954, -0.366221, -0.105677, -0.172756, 0.120728, -0.030847, -0.42908, -0.191771, -0.117553, -0.117553, -0.191771, 0.129692, 0.129692, 0.129692, 0.355731, 0.116943, 0.116943, 0.116943, 0.107485, 0.105731, 0.11262, 0.11262, 0.11262, 0.101809, 0.101809, 0.387009, 0.387009, 0.387009, 0.086426, 0.086426, 0.06792, 0.06792, 0.06792, 0.06792, 0.086426, 0.086426]"
CCOC(=O)C(O)Cc1nnc2sc3ccccc3n12,"[-0.37414, 0.128824, -0.292456, 0.59358, -0.584086, 0.128678, -0.616551, -0.285757, 0.321494, -0.339905, -0.392815, 0.223768, 0.056285, -0.021849, -0.119253, -0.092457, -0.082523, -0.166841, 0.150122, -0.098322, 0.121196, 0.121196, 0.121196, 0.07506, 0.07506, 0.08478, 0.423255, 0.151058, 0.151058, 0.143155, 0.123284, 0.121014, 0.152891]"
S1C(=O)N(CCCC[NH+]2CCN(c3ncccc3)CC2)C(=O)C1,"[-0.061118, 0.47235, -0.533683, -0.207835, -0.012484, -0.146406, -0.155616, -0.046521, -0.007814, -0.069049, -0.0495, -0.197098, 0.346374, -0.475084, 0.105586, -0.189908, -0.015239, -0.248754, -0.054425, -0.074429, 0.593964, -0.570616, -0.308036, 0.103291, 0.102978, 0.086457, 0.094055, 0.099676, 0.094757, 0.121667, 0.112781, 0.329663, 0.132426, 0.128368, 0.083793, 0.092588, 0.086473, 0.11847, 0.115402, 0.138321, 0.119675, 0.087316, 0.13271, 0.132759, 0.196082, 0.195631]"
O=C1N(c2ccccc2)C(=O)[C@@H]2[C@@]1(C)N1N([C@H]2c2ccccc2)CCC1,"[-0.537963, 0.491009, -0.247233, 0.1901, -0.169099, -0.083102, -0.098466, -0.083102, -0.169099, 0.565197, -0.544704, -0.230509, 0.129601, -0.403628, -0.195535, -0.205897, 0.058592, 0.048311, -0.136685, -0.0909, -0.107864, -0.0909, -0.136685, -0.027919, -0.153306, -0.04005, 0.129095, 0.115701, 0.110163, 0.115701, 0.129095, 0.160136, 0.144661, 0.144661, 0.144661, 0.065238, 0.107608, 0.107548, 0.108563, 0.107548, 0.107608, 0.076005, 0.076005, 0.087244, 0.087244, 0.072677, 0.072677]"
[NH3+]C(c1cc(F)ccc1I)C(F)(F)F,"[-0.425797, -0.041442, 0.046125, -0.257766, 0.315052, -0.159956, -0.196508, -0.083539, -0.013545, -0.043096, 0.724547, -0.238734, -0.238734, -0.238734, 0.389694, 0.389694, 0.389694, 0.19273, 0.181904, 0.169849, 0.13856]"
O=C(Nc1ccccc1)OCC1COC(=O)N1c1ccccc1,"[-0.655558, 0.747985, -0.459836, 0.252705, -0.209306, -0.081012, -0.132729, -0.081012, -0.209306, -0.315852, 0.007437, 0.075912, 0.022977, -0.314369, 0.702935, -0.671881, -0.278888, 0.187026, -0.175625, -0.080017, -0.106128, -0.080017, -0.175625, 0.370491, 0.126603, 0.107431, 0.107958, 0.107431, 0.126603, 0.090621, 0.090621, 0.096907, 0.107032, 0.107032, 0.128732, 0.113015, 0.107958, 0.113015, 0.128732]"
CCCc1c(Br)nnn1CCC(=O)[O-],"[-0.330611, -0.062778, -0.179321, 0.083864, 0.066405, -0.048068, -0.342228, -0.192406, 0.131093, -0.028537, -0.31029, 0.756126, -0.812858, -0.856619, 0.095307, 0.106276, 0.099965, 0.072229, 0.076963, 0.10736, 0.108227, 0.102645, 0.10604, 0.121873, 0.129342]"
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]"
CN1CN(Cn2nnc3ccccc23)c2ccccc21,"[-0.22465, -0.200001, 0.070239, -0.226607, 0.03785, 0.071352, -0.151672, -0.339363, 0.124083, -0.135352, -0.105666, -0.072938, -0.165175, 0.072965, 0.091666, -0.178402, -0.115364, -0.12084, -0.185733, 0.097549, 0.105618, 0.105618, 0.105618, 0.076459, 0.076459, 0.1203, 0.1203, 0.134591, 0.117054, 0.119114, 0.134786, 0.103539, 0.10659, 0.10659, 0.123424]"
Cc1cnc(-c2n[nH]c3cccc(Br)c23)o1,"[-0.409789, 0.274683, -0.117275, -0.504222, 0.342835, 0.038056, -0.305881, -0.118489, 0.179086, -0.1826, -0.059688, -0.168159, 0.090334, -0.108876, -0.099645, -0.21079, 0.144834, 0.144834, 0.144834, 0.157384, 0.373695, 0.142043, 0.121458, 0.131338]"
Cc1nc(-c2ncc(F)cc2F)sc1C(=O)[O-],"[-0.384037, 0.304492, -0.440155, 0.153241, 0.053241, -0.312964, -0.042896, 0.296895, -0.142458, -0.310493, 0.287003, -0.138154, 0.049765, -0.222619, 0.714962, -0.832066, -0.785646, 0.130161, 0.130161, 0.130161, 0.139695, 0.221711]"
CCC(=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21,"[-0.302082, -0.237402, 0.672748, -0.611236, -0.289807, 0.075269, -0.052953, -0.200672, -0.049963, 0.068555, -0.146292, -0.092484, -0.104895, -0.092484, -0.146292, 1.173557, -0.625345, -0.625345, -0.160917, -0.075543, -0.097229, -0.053349, -0.126423, 0.049419, 0.11249, 0.11249, 0.11249, 0.125222, 0.125222, 0.163927, 0.111821, 0.111821, 0.114254, 0.109525, 0.108328, 0.109525, 0.114254, 0.141963, 0.126874, 0.125717, 0.125241]"
COc1ccc(CC(C)(C[NH3+])c2cccs2)cc1OC,"[-0.129353, -0.196775, 0.140326, -0.219823, -0.151226, 0.103254, -0.217236, 0.139281, -0.391923, -0.021229, -0.418292, -0.039031, -0.163341, -0.119486, -0.193017, 0.041315, -0.256147, 0.146064, -0.252563, -0.122061, 0.100127, 0.100127, 0.100127, 0.127644, 0.100968, 0.094621, 0.094621, 0.123873, 0.123873, 0.123873, 0.109878, 0.109878, 0.38529, 0.38529, 0.38529, 0.135007, 0.129841, 0.162383, 0.128173, 0.100127, 0.100127, 0.100127]"
O=C([O-])c1cc(S(=O)(=O)Nc2ccncc2)c(Br)o1,"[-0.792456, 0.667872, -0.795341, 0.08545, -0.152407, -0.241481, 1.24207, -0.614865, -0.614865, -0.588167, 0.296334, -0.221845, 0.119538, -0.43955, 0.119538, -0.221845, 0.239698, 0.021833, -0.135357, 0.189384, 0.345601, 0.147995, 0.097435, 0.097435, 0.147995]"
O=C(Cn1nc2ncccn2c1=O)NCC1CCCO1,"[-0.667266, 0.570556, -0.19015, -0.012217, -0.497092, 0.442568, -0.45859, 0.20949, -0.223997, 0.129125, -0.179865, 0.572345, -0.60908, -0.381459, -0.058588, 0.180289, -0.187595, -0.152151, 0.075402, -0.369525, 0.157139, 0.157139, 0.122801, 0.161997, 0.160743, 0.342589, 0.097982, 0.097982, 0.05117, 0.091935, 0.091935, 0.082956, 0.082956, 0.054239, 0.054239]"
Cc1c(C)n(C2CCCCC2)c2ncn(Cc3ccco3)c(=N)c12,"[-0.337048, 0.002353, 0.122348, -0.383397, -0.107817, 0.13957, -0.18885, -0.115422, -0.125439, -0.116974, -0.18155, 0.259215, -0.507709, 0.195202, -0.102631, -0.096573, 0.189033, -0.253389, -0.204478, 0.019889, -0.185428, 0.442652, -0.865875, -0.24901, 0.117488, 0.117048, 0.116243, 0.127414, 0.129223, 0.131198, 0.057011, 0.083226, 0.082484, 0.071983, 0.069888, 0.068748, 0.067999, 0.067385, 0.069169, 0.086459, 0.07903, 0.116462, 0.126016, 0.107977, 0.164421, 0.149122, 0.127996, 0.317337]"
C=CCc1cc(OC)c(OC)cc1[C@@H](C)[NH+](C)C,"[-0.360178, -0.011407, -0.177316, 0.076552, -0.26859, 0.158813, -0.185583, -0.129716, 0.147423, -0.250718, -0.129716, -0.2471, -0.038302, 0.116988, -0.390018, 0.042198, -0.238539, -0.238539, 0.136183, 0.136183, 0.093886, 0.105525, 0.105525, 0.112467, 0.102787, 0.102787, 0.102787, 0.102787, 0.102787, 0.102787, 0.140835, 0.103725, 0.132041, 0.132041, 0.132041, 0.323389, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199, 0.142199]"
CC(C)(C)OC(=O)N1CCC2(Cc3ccccc3N2)C1,"[-0.432288, 0.455638, -0.432288, -0.432288, -0.359911, 0.689494, -0.686878, -0.218181, -0.000807, -0.226018, 0.282418, -0.226602, 0.010491, -0.147478, -0.163338, -0.104049, -0.225835, 0.191529, -0.494868, -0.091064, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.125551, 0.070733, 0.070733, 0.103443, 0.103443, 0.103017, 0.103017, 0.115751, 0.101672, 0.10617, 0.122072, 0.325627, 0.078341, 0.078341]"
CCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N,"[-0.307791, -0.203555, 0.624379, -0.695801, -0.170574, 0.214728, -0.214921, 0.046047, 0.053297, -0.109332, -0.154741, 0.15641, -0.148937, -0.154741, -0.109332, -0.030368, 0.311849, -0.475197, 0.120062, 0.120062, 0.120062, 0.13798, 0.13798, 0.20358, 0.126145, 0.138283, 0.138283, 0.126145]"
CC(C)CN1C(=O)c2ccccc2NC1c1nc2c(s1)CCC2,"[-0.365796, 0.105562, -0.365796, -0.049012, -0.19636, 0.502359, -0.656173, -0.179537, -0.067111, -0.14414, -0.053269, -0.213015, 0.234014, -0.44436, 0.191395, 0.108872, -0.451797, 0.175729, -0.047364, 0.042146, -0.139801, -0.102138, -0.176836, 0.104267, 0.104267, 0.104267, 0.042871, 0.104267, 0.104267, 0.104267, 0.088765, 0.088765, 0.106802, 0.110668, 0.112342, 0.137405, 0.349133, 0.111242, 0.090074, 0.090074, 0.078349, 0.078349, 0.090994, 0.090994]"
O[C@]12[C@]3([C@@]4(C)[C@@H](C(C)(C)C[C@H](O)C4)CC1)C[C@@H]([C@@](O)(C)CC3)C2,"[-0.634087, 0.334635, 0.019148, 0.133644, -0.382966, -0.070788, 0.213185, -0.386193, -0.386193, -0.270573, 0.280393, -0.675376, -0.253768, -0.147744, -0.21544, -0.198976, -0.055826, 0.37689, -0.673938, -0.435178, -0.201827, -0.151955, -0.249449, 0.417898, 0.107943, 0.107943, 0.107943, 0.054215, 0.106093, 0.106093, 0.106093, 0.106093, 0.106093, 0.106093, 0.087065, 0.087065, 0.023216, 0.429665, 0.083061, 0.083061, 0.074524, 0.074524, 0.081845, 0.081845, 0.083763, 0.083763, 0.065656, 0.423107, 0.118675, 0.118675, 0.118675, 0.081012, 0.081012, 0.077048, 0.077048, 0.08279, 0.08279]"
Cc1nccn1CC(O)Cn1c2c(c3cccc(Cl)c13)CCCC2,"[-0.427967, 0.366489, -0.610875, -0.046835, -0.130897, -0.026901, -0.086725, 0.20273, -0.590114, -0.122226, -0.056087, 0.096092, -0.093567, -0.017785, -0.143131, -0.113953, -0.194986, 0.066917, -0.107682, 0.034919, -0.128507, -0.123829, -0.111745, -0.183963, 0.141487, 0.141487, 0.141487, 0.125659, 0.147369, 0.106981, 0.106981, 0.034894, 0.425672, 0.101776, 0.101776, 0.109232, 0.107454, 0.127645, 0.075387, 0.075387, 0.071661, 0.071661, 0.075435, 0.075435, 0.092883, 0.092883]"
CC(C)(C)n1cc2c(n1)C(=O)CC1(CC[NH2+]CC1)O2,"[-0.415601, 0.332367, -0.415601, -0.415601, 0.177142, -0.212803, 0.181874, -0.100689, -0.327582, 0.500099, -0.596575, -0.36699, 0.322387, -0.257781, 0.009781, -0.2035, 0.009781, -0.257781, -0.27848, 0.128142, 0.128142, 0.128142, 0.128142, 0.128142, 0.128142, 0.128142, 0.128142, 0.128142, 0.179971, 0.154947, 0.154947, 0.122386, 0.122386, 0.107815, 0.107815, 0.375804, 0.375804, 0.107815, 0.107815, 0.122386, 0.122386]"
s1c2c(cccc2)c(C)c1C[NH+]1CCN(C(=O)NCCCC)CC1,"[-0.024999, 0.019626, -0.003436, -0.124959, -0.109316, -0.09139, -0.140015, 0.069122, -0.366534, -0.070411, -0.079725, -0.005122, -0.068427, -0.04036, -0.267782, 0.641225, -0.714117, -0.462667, 0.047224, -0.162028, -0.071235, -0.325456, -0.05937, -0.06857, 0.115797, 0.110881, 0.112264, 0.126589, 0.12841, 0.13216, 0.128387, 0.153323, 0.143916, 0.322243, 0.130893, 0.118049, 0.109327, 0.08804, 0.353232, 0.069402, 0.068951, 0.074864, 0.075725, 0.063473, 0.063205, 0.096513, 0.098054, 0.099496, 0.134063, 0.091808, 0.136206, 0.133448]"
SCCCC(C([O-])=O)Cc1c(C([O-])=O)cccc1,"[-0.301354, -0.084005, -0.120617, -0.141812, -0.100324, 0.711924, -0.816468, -0.860807, -0.184696, 0.093624, -0.117046, 0.718871, -0.82251, -0.825659, -0.126914, -0.102525, -0.10344, -0.146772, 0.168689, 0.10554, 0.101803, 0.077995, 0.077915, 0.070704, 0.078787, 0.072071, 0.082316, 0.088148, 0.109768, 0.10461, 0.103389, 0.088796]"
O=c1n(C2OC(CO)C(NC(=O)C)C=C2)cc(C)c(=O)[nH]1,"[-0.678616, 0.671707, -0.182341, 0.301874, -0.354314, 0.116607, 0.067504, -0.607728, 0.08889, -0.442078, 0.679574, -0.730715, -0.495214, -0.113094, -0.212332, 0.032992, -0.079853, -0.343476, 0.571045, -0.648326, -0.470092, 0.079788, 0.075196, 0.083044, 0.061844, 0.391749, 0.094227, 0.355631, 0.172481, 0.154465, 0.165284, 0.126503, 0.145485, 0.144223, 0.133181, 0.119673, 0.121378, 0.403836]"
Cc1ccc(NC(=O)n2cccn2)cc1NC(=O)n1cccn1,"[-0.367216, 0.070378, -0.134741, -0.193077, 0.254254, -0.435046, 0.641484, -0.626607, 0.027158, -0.042398, -0.21561, 0.047539, -0.387071, -0.2767, 0.19099, -0.438097, 0.640043, -0.647182, 0.028813, -0.042398, -0.21561, 0.047539, -0.387071, 0.121649, 0.121649, 0.121649, 0.121801, 0.131174, 0.370126, 0.17183, 0.158217, 0.140497, 0.165632, 0.365854, 0.17183, 0.158217, 0.140497]"
S(c1c2c([nH]c1)ccc1c2CC([NH+](CCC)CCC)CC1)C,"[-0.127274, -0.100788, -0.082203, 0.159832, -0.265955, -0.020599, -0.202592, -0.169101, 0.024416, 0.035573, -0.222053, 0.138117, -0.055199, -0.039458, -0.108545, -0.318848, -0.02858, -0.116752, -0.317804, -0.190636, -0.148758, -0.343649, 0.365539, 0.12679, 0.127235, 0.108218, 0.07731, 0.099693, 0.093327, 0.341705, 0.112911, 0.101687, 0.084815, 0.077536, 0.11136, 0.104969, 0.10548, 0.108696, 0.098173, 0.080726, 0.081909, 0.107453, 0.102713, 0.113709, 0.091305, 0.094139, 0.083953, 0.094097, 0.128293, 0.129448, 0.147663]"
Cc1cc(NCc2ccccc2)nc2[nH]nc(N)c12,"[-0.379102, 0.238928, -0.356525, 0.427284, -0.37976, -0.012817, 0.076847, -0.149097, -0.095479, -0.107627, -0.095479, -0.149097, -0.623083, 0.353956, -0.242241, -0.553527, 0.38867, -0.716814, -0.269487, 0.133002, 0.133002, 0.133002, 0.128537, 0.321618, 0.075282, 0.075282, 0.113629, 0.106877, 0.107833, 0.106877, 0.113629, 0.356746, 0.369565, 0.369565]"
O=C(OC)[C@H]1[C@@H]2[C@@H](c3c(cc(O)cc3)C1)CC[C@]1(C)[C@@H](O)CC[C@@H]21,"[-0.574416, 0.621882, -0.268858, -0.127876, -0.147323, -0.032868, -0.033329, -0.014717, 0.08108, -0.297578, 0.327448, -0.59028, -0.265923, -0.11672, -0.175084, -0.148441, -0.175698, 0.094875, -0.368016, 0.224905, -0.65477, -0.201097, -0.154627, -0.055017, 0.111084, 0.111084, 0.111084, 0.105472, 0.071158, 0.061009, 0.130844, 0.474663, 0.137001, 0.103447, 0.096754, 0.096754, 0.073561, 0.073561, 0.072976, 0.072976, 0.106757, 0.106757, 0.106757, 0.021499, 0.439677, 0.081154, 0.081154, 0.074317, 0.074317, 0.056633]"
O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCCN13,"[-0.627246, 0.555197, -0.184336, -0.058409, -0.122301, -0.04153, -0.203271, 0.283456, -0.344147, 0.624506, -0.344147, 0.283456, -0.203271, -0.04153, -0.122301, -0.058409, -0.184336, 0.555197, -0.627246, -0.291971, 0.009388, -0.167738, 0.009388, -0.291971, 0.118066, 0.117513, 0.121185, 0.149013, 0.149013, 0.121185, 0.117513, 0.118066, 0.095664, 0.095664, 0.099679, 0.099679, 0.095664, 0.095664]"
S1[C@H](n2c3ncnc(NC)c3nc2)[C@@H](O)[C@H](O)[C@H]1C(=O)NCC,"[-0.142275, 0.062196, -0.1077, 0.28614, -0.542969, 0.290581, -0.579171, 0.375962, -0.302897, -0.160706, -0.026958, -0.444243, 0.143624, 0.171183, -0.625817, 0.18984, -0.596512, -0.182408, 0.562122, -0.718389, -0.395759, 0.072596, -0.355232, 0.119461, 0.088489, 0.359907, 0.102097, 0.102097, 0.102097, 0.123182, 0.070243, 0.450616, 0.071266, 0.445954, 0.140543, 0.360678, 0.07561, 0.07561, 0.112981, 0.112981, 0.112981]"
CCC(OC1CCCC1)C(=O)NCc1c(C)c(C)n[nH]c1=O,"[-0.315908, -0.140437, 0.069251, -0.356785, 0.214506, -0.190719, -0.108304, -0.108304, -0.190719, 0.522797, -0.65893, -0.404355, 0.007225, -0.102986, 0.11071, -0.365982, 0.208893, -0.401835, -0.272104, -0.181893, 0.499065, -0.701935, 0.104792, 0.104792, 0.104792, 0.08969, 0.08969, 0.081949, 0.040944, 0.076672, 0.076672, 0.061419, 0.061419, 0.061419, 0.061419, 0.076672, 0.076672, 0.342933, 0.085962, 0.085962, 0.136491, 0.136491, 0.136491, 0.135658, 0.135658, 0.135658, 0.368433]"
CC(C)(C)C1CC(C(=O)Nc2ccccc2)C(=O)O1,"[-0.385774, 0.207121, -0.385774, -0.385774, 0.166787, -0.201996, -0.250149, 0.590829, -0.668668, -0.425615, 0.21742, -0.181864, -0.082475, -0.108649, -0.082475, -0.181864, 0.658478, -0.627727, -0.296908, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.111228, 0.065883, 0.1144, 0.1144, 0.156677, 0.372007, 0.131594, 0.112431, 0.112614, 0.112431, 0.131594]"
[O-]C(=O)CC1(CC)OCCc2c3c(n(C)c21)c(CC)ccc3,"[-0.861768, 0.753309, -0.82182, -0.366304, 0.284509, -0.172623, -0.315907, -0.352356, 0.069207, -0.172554, -0.084556, -0.037682, 0.029899, 0.008111, -0.229658, -0.011518, 0.035856, -0.109249, -0.320749, -0.188185, -0.140003, -0.155345, 0.129881, 0.117179, 0.084821, 0.08446, 0.103388, 0.109373, 0.102508, 0.07363, 0.054391, 0.08383, 0.095832, 0.10992, 0.115807, 0.124275, 0.07612, 0.077261, 0.100707, 0.101536, 0.099278, 0.107034, 0.101281, 0.106873]"
CC(C)c1c(C(=O)[O-])c(Br)c2n1CCCC2,"[-0.36056, 0.088621, -0.361918, 0.066047, -0.278964, 0.734583, -0.831611, -0.832104, -0.088239, -0.10802, 0.082761, -0.040006, -0.015163, -0.148598, -0.114035, -0.166422, 0.105775, 0.110774, 0.101958, 0.069111, 0.107444, 0.109962, 0.104145, 0.082035, 0.074909, 0.085047, 0.090352, 0.08041, 0.075549, 0.09018, 0.085977]"
Oc1c(C#N)cc(CN(n2cnnc2)c2ccc(C#N)cc2)cc1,"[-0.522111, 0.334246, -0.094292, 0.349254, -0.538387, -0.132879, 0.03988, -0.109108, -0.087489, 0.063708, 0.092631, -0.354, -0.354, 0.092631, 0.166156, -0.175114, -0.084377, 0.016195, 0.327485, -0.534132, -0.084377, -0.175114, -0.068704, -0.239848, 0.472604, 0.141845, 0.112844, 0.112844, 0.182271, 0.182271, 0.147542, 0.141094, 0.141094, 0.147542, 0.126435, 0.163362]"
[O-][N+](=O)C1=C2N(C[NH+](C)C1)CCN2CC1OCOC1,"[-0.572485, 0.603358, -0.551543, -0.15558, 0.257961, -0.132487, 0.031154, 0.019443, -0.2494, -0.077505, -0.037981, -0.045588, -0.059009, -0.120108, 0.166578, -0.353647, 0.227222, -0.353455, 0.00036, 0.163358, 0.133155, 0.352297, 0.148281, 0.14902, 0.147832, 0.143181, 0.136409, 0.101531, 0.115749, 0.110634, 0.109454, 0.11902, 0.10632, 0.072086, 0.076587, 0.050894, 0.086093, 0.080813]"
[P@@]1(O)(=Nc2c(OC)cccc2)OC[C@]([N+]([O-])=O)(C)CO1,"[1.299468, -0.610235, -0.720698, 0.203652, 0.167492, -0.210041, -0.117803, -0.196372, -0.107187, -0.104555, -0.18887, -0.401447, 0.011796, 0.100744, 0.549976, -0.337819, -0.336693, -0.390949, 0.007124, -0.398644, 0.396705, 0.085282, 0.080521, 0.077495, 0.110438, 0.086583, 0.08561, 0.096622, 0.065699, 0.108836, 0.142805, 0.1425, 0.126168, 0.108647, 0.06715]"
[NH3+]C1(C(=O)[O-])COc2ccc(Br)cc2C1,"[-0.473174, 0.136097, 0.652233, -0.763278, -0.773215, -0.022224, -0.256335, 0.193128, -0.183177, -0.133385, 0.092705, -0.157578, -0.17819, 0.015714, -0.232756, 0.395294, 0.395294, 0.395294, 0.112047, 0.112047, 0.14093, 0.133215, 0.141147, 0.129083, 0.129083]"
N#Cc1c([NH+]=CN(CCCC)C)n(-c2ccc(C)cc2)nc1,"[-0.500016, 0.34239, -0.162937, 0.247417, -0.307729, 0.234344, 0.048669, -0.059128, -0.150382, -0.0677, -0.327249, -0.261257, 0.081635, 0.124347, -0.162574, -0.140571, 0.170985, -0.380092, -0.141296, -0.148697, -0.329602, 0.025693, 0.350763, 0.157543, 0.109474, 0.114092, 0.086179, 0.083735, 0.068718, 0.068056, 0.100302, 0.100033, 0.099426, 0.150497, 0.161943, 0.147475, 0.141464, 0.124055, 0.122877, 0.126103, 0.122679, 0.122372, 0.131284, 0.174682]"
COC(=O)[C@H]([NH3+])[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.133898, -0.229234, 0.577597, -0.560635, -0.017552, -0.437774, 0.12659, -0.233289, 0.056369, -0.198494, 0.056369, -0.235645, 0.253621, -0.285448, -0.235645, -0.265204, -0.233289, 0.120423, 0.120423, 0.120423, 0.14543, 0.39683, 0.39683, 0.39683, 0.093488, 0.093488, 0.066573, 0.083274, 0.083274, 0.066573, 0.098856, 0.098856, 0.098856, 0.098856, 0.114653, 0.114653, 0.093488, 0.093488]"
Cc1nnc(NC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3)s1,"[-0.39495, 0.25257, -0.325681, -0.364387, 0.330962, -0.381119, 0.477448, -0.512981, 0.245617, -0.196105, -0.26907, 0.582137, -0.603314, -0.234431, 0.198864, -0.175023, -0.044013, -0.110562, -0.062013, -0.154432, 0.590495, -0.666345, -0.4718, 0.018163, 0.150919, 0.150919, 0.150919, 0.38366, 0.133793, 0.133793, 0.147035, 0.147035, 0.134164, 0.119186, 0.121915, 0.116305, 0.380327]"
Cc1c(Cl)c(C(O)c2cccs2)cc2c1NC(=O)C2C,"[-0.359641, 0.019438, 0.050668, -0.086863, -0.068828, 0.210496, -0.607874, -0.055575, -0.177748, -0.119911, -0.201144, 0.050718, -0.15883, -0.010381, 0.130571, -0.411399, 0.587277, -0.661713, -0.087906, -0.329536, 0.127331, 0.127331, 0.127331, 0.080531, 0.407624, 0.132349, 0.130545, 0.160415, 0.129729, 0.387333, 0.125883, 0.117259, 0.117259, 0.117259]"
[NH3+]Cc1ccccc1Sc1ccccc1C[NH+]1CCOCC1,"[-0.420868, -0.000558, 0.028461, -0.135154, -0.074316, -0.07865, -0.117657, 0.013374, -0.1, 0.019186, -0.144707, -0.07865, -0.099992, -0.134757, 0.018434, -0.091563, 0.00255, -0.093022, 0.03907, -0.335052, 0.03907, -0.093022, 0.378932, 0.378932, 0.378932, 0.122584, 0.122584, 0.126167, 0.113689, 0.120118, 0.119775, 0.119775, 0.120118, 0.113689, 0.141462, 0.134597, 0.134597, 0.312969, 0.134646, 0.134646, 0.09008, 0.09008, 0.09008, 0.09008, 0.134646, 0.134646]"
S(=O)(=O)(O/C=C1\C(=O)O[C@H]2[C@H]1CCCC2)C(F)(F)F,"[1.032444, -0.457841, -0.460683, -0.284383, 0.154104, -0.178775, 0.620806, -0.593422, -0.359149, 0.188924, -0.048647, -0.155019, -0.128209, -0.117724, -0.199354, 0.588181, -0.187404, -0.190469, -0.190292, 0.154082, 0.061247, 0.091674, 0.081682, 0.087321, 0.078308, 0.073346, 0.072491, 0.078835, 0.094077, 0.093849]"
Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2Cl)cc1,"[-0.373252, 0.153076, -0.161556, -0.155142, 0.083225, -0.196197, -0.06566, 0.173401, -0.386359, -0.13618, 0.343821, -0.508288, 0.319008, -0.573365, 0.182857, -0.168429, -0.088259, -0.10031, -0.171592, 0.089799, -0.082281, 0.201293, 0.006498, -0.155142, -0.161556, 0.116727, 0.116727, 0.116727, 0.109749, 0.108967, 0.111386, 0.111386, 0.146373, 0.146373, 0.146373, 0.130808, 0.113324, 0.116203, 0.120753, 0.108967, 0.109749]"
OC1(C#CC[NH+]2CCOCC2)c2ccccc2-c2ccccc21,"[-0.626177, 0.345326, -0.151503, -0.088969, -0.015447, 0.004404, -0.084493, 0.043178, -0.351477, 0.043178, -0.084493, -0.04245, -0.117733, -0.101679, -0.093089, -0.133629, 0.024436, 0.024436, -0.133629, -0.093089, -0.101679, -0.117733, -0.04245, 0.448177, 0.159345, 0.159345, 0.343262, 0.134463, 0.134463, 0.084523, 0.084523, 0.084523, 0.084523, 0.134463, 0.134463, 0.117102, 0.110291, 0.109965, 0.116985, 0.116985, 0.109965, 0.110291, 0.117102]"
CC1(NC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)C1,"[-0.422239, 0.334643, -0.539839, 0.760034, -0.656979, -0.400588, 0.45485, -0.431553, -0.431553, -0.431553, -0.221119, -0.005267, -0.202184, 0.678581, -0.701733, -0.302854, 0.032786, 0.066583, -0.146267, -0.09773, -0.107316, -0.09773, -0.146267, -0.087323, 0.122841, 0.122841, 0.122841, 0.358042, 0.124018, 0.124018, 0.124018, 0.124018, 0.124018, 0.124018, 0.124018, 0.124018, 0.124018, 0.099956, 0.099956, 0.07651, 0.07651, 0.087214, 0.087214, 0.112043, 0.108394, 0.107035, 0.108394, 0.112043, 0.09231, 0.09231]"
NC(=O)CC1=c2cc(OCc3ccccc3)ccc2=NC1,"[-0.716004, 0.681023, -0.728325, -0.320938, 0.10718, -0.040049, -0.250105, 0.246044, -0.298894, 0.020246, 0.058781, -0.147999, -0.094914, -0.104882, -0.094914, -0.147999, -0.143849, -0.150925, 0.253894, -0.558486, -0.066976, 0.397491, 0.397491, 0.14796, 0.14796, 0.145122, 0.083007, 0.083007, 0.114749, 0.108175, 0.108507, 0.108175, 0.114749, 0.146744, 0.129004, 0.132975, 0.132975]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@]4(COC(=O)[C@](C)(C4)CC3)CC2)CCC1,"[-0.83382, 0.687698, -0.822261, 0.033896, -0.369057, -0.045312, 0.135323, -0.387495, -0.069042, 0.084506, 0.030478, -0.304284, 0.612639, -0.654294, 0.060282, -0.372404, -0.234734, -0.162776, -0.163893, -0.181106, -0.151352, -0.180071, -0.116121, -0.168135, 0.107067, 0.107839, 0.108816, 0.057299, 0.115566, 0.112835, 0.105687, 0.057883, 0.085078, 0.078749, 0.117636, 0.109867, 0.125493, 0.101425, 0.097424, 0.088501, 0.096693, 0.077955, 0.087456, 0.083976, 0.076894, 0.073564, 0.080585, 0.069832, 0.075067, 0.061789, 0.068781, 0.069754, 0.07182]"
P([O-])([O-])(=O)C(F)(F)C(=O)CCCP([O-])([O-])=O,"[1.236107, -0.95008, -0.961943, -0.952692, 0.167367, -0.233063, -0.240919, 0.408458, -0.497486, -0.241946, -0.051919, -0.383479, 1.374582, -1.007757, -1.009261, -1.031679, 0.085499, 0.094744, 0.051301, 0.052458, 0.042791, 0.048917]"
CC1CC2CC(=O)CC2C(C)[NH+]1Cc1ccccc1,"[-0.392692, 0.16227, -0.221945, 0.009793, -0.313766, 0.586674, -0.59236, -0.312321, -0.048745, 0.130136, -0.402508, -0.08168, -0.09325, 0.069528, -0.150167, -0.088045, -0.102229, -0.088045, -0.150167, 0.127242, 0.127242, 0.127242, 0.100525, 0.107295, 0.107295, 0.073575, 0.139042, 0.139042, 0.1421, 0.1421, 0.092035, 0.107772, 0.136167, 0.136167, 0.136167, 0.303136, 0.134203, 0.134203, 0.118146, 0.110551, 0.109577, 0.110551, 0.118146]"
Clc1cc(Cl)cc(Cc2c(OCC)n(CCO)nc2C)c1,"[-0.133895, 0.186497, -0.250554, 0.188257, -0.137455, -0.241909, 0.161519, -0.153226, -0.17688, 0.211327, -0.267122, 0.121405, -0.368267, 0.087243, -0.099985, 0.114061, -0.625501, -0.511697, 0.219476, -0.377288, -0.235222, 0.159551, 0.138725, 0.103296, 0.107347, 0.07241, 0.066405, 0.120999, 0.120973, 0.111769, 0.099802, 0.108869, 0.063664, 0.054561, 0.443594, 0.132265, 0.130138, 0.127762, 0.127084]"
Cc1cccnc1-c1noc(C(C)c2nc(-c3ncccc3C)no2)n1,"[-0.375393, 0.113834, -0.097813, -0.122415, 0.101974, -0.411316, 0.109535, 0.305104, -0.290587, -0.077603, 0.416224, -0.122059, -0.332672, 0.416224, -0.498109, 0.305104, 0.109535, -0.411316, 0.101974, -0.122415, -0.097813, 0.113834, -0.375393, -0.290587, -0.077603, -0.498109, 0.131169, 0.131169, 0.131169, 0.134081, 0.133105, 0.098448, 0.194638, 0.131646, 0.131646, 0.131646, 0.098448, 0.133105, 0.134081, 0.131169, 0.131169, 0.131169]"
OCCn1cnc(-c2cccc(Br)c2)c1,"[-0.632564, 0.105519, -0.079467, 0.053179, 0.088125, -0.536517, 0.116548, 0.070602, -0.134122, -0.068617, -0.16629, 0.122179, -0.153187, -0.196261, -0.160272, 0.445506, 0.055272, 0.061192, 0.104493, 0.10548, 0.145799, 0.100882, 0.118593, 0.130943, 0.137346, 0.165638]"
CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)c1ccccc1C,"[-0.347384, 0.014378, -0.198556, -0.157277, 0.480783, -0.533115, -0.437181, 0.475543, -0.595816, -0.244275, 0.099707, -0.237943, -0.252266, 0.688765, -0.657415, -0.495116, 0.597583, -0.638514, 0.111868, -0.183743, -0.107059, -0.122706, -0.160277, 0.080941, -0.361579, 0.103505, 0.112143, 0.099746, 0.045577, 0.06821, 0.104275, 0.09783, 0.386379, 0.368408, 0.096778, 0.130429, 0.132881, 0.133324, 0.131115, 0.395969, 0.115752, 0.105668, 0.102498, 0.109787, 0.119877, 0.102572, 0.117933]"
[NH3+]CC(=O)c1cc(Cl)cc(I)c1,"[-0.425076, -0.105218, 0.450245, -0.494768, -0.009253, -0.152237, 0.169562, -0.116767, -0.161364, 0.082756, -0.07725, -0.141179, 0.401488, 0.401488, 0.401488, 0.163715, 0.163715, 0.134832, 0.163501, 0.150326]"
CC(C)C(Cn1c(=O)[nH]c2ccccc2c1=O)[NH+]1CC[NH+](C)CC1,"[-0.382487, 0.074383, -0.382487, 0.036084, -0.076274, -0.222343, 0.656004, -0.660434, -0.429781, 0.253244, -0.205117, -0.040542, -0.122111, -0.067595, -0.168342, 0.499397, -0.529041, -0.021187, -0.084029, -0.070945, 0.036508, -0.244287, -0.070945, -0.084029, 0.122695, 0.122695, 0.122695, 0.065757, 0.122695, 0.122695, 0.122695, 0.090083, 0.12237, 0.12237, 0.406959, 0.151559, 0.120889, 0.119319, 0.119673, 0.322842, 0.139055, 0.139055, 0.147987, 0.147987, 0.350563, 0.14321, 0.14321, 0.14321, 0.147987, 0.147987, 0.139055, 0.139055]"
O=C([O-])C(O)CC1[NH2+]CCc2c(F)cc(F)c(F)c21,"[-0.802751, 0.661967, -0.79396, 0.130637, -0.608718, -0.257268, 0.156011, -0.218658, 0.010441, -0.183307, -0.05608, 0.260404, -0.147057, -0.332769, 0.20874, -0.132659, 0.119537, -0.11751, -0.081779, 0.06666, 0.400332, 0.126939, 0.107618, 0.095461, 0.365296, 0.367407, 0.108764, 0.109208, 0.122704, 0.115098, 0.199292]"
CN(C)c1cccc(-c2ccc(C#N)c(Cl)n2)c1F,"[-0.227086, -0.14784, -0.231024, 0.05692, -0.151915, -0.099541, -0.113054, -0.094806, 0.283068, -0.179336, -0.010654, -0.061007, 0.321601, -0.479831, 0.286955, -0.09507, -0.414063, 0.18216, -0.136977, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.128969, 0.120948, 0.117374, 0.155823, 0.160386]"
C=CCSc1nnc2c(n1)OC(C)(C)N(C(C)=O)c1ccccc1-2,"[-0.317952, -0.020951, -0.148206, -0.051621, 0.341177, -0.301693, -0.144571, 0.034057, 0.41903, -0.480192, -0.30805, 0.507114, -0.451755, -0.451755, -0.324856, 0.64127, -0.491098, -0.611796, 0.13738, -0.159149, -0.069128, -0.085544, -0.108242, -0.027366, 0.143593, 0.143593, 0.103177, 0.117278, 0.117278, 0.145647, 0.145647, 0.145647, 0.145647, 0.145647, 0.145647, 0.162552, 0.162552, 0.162552, 0.141868, 0.118466, 0.11785, 0.109256]"
Cc1ccccc1NC(=O)C=c1[nH]c(=O)c(=CC(=O)[O-])s1,"[-0.371743, 0.061288, -0.157542, -0.126694, -0.098872, -0.206727, 0.18266, -0.399566, 0.596866, -0.606269, -0.431314, 0.246317, -0.382808, 0.576792, -0.607116, -0.090865, -0.211795, 0.748598, -0.790997, -0.799517, 0.002721, 0.124619, 0.124619, 0.124619, 0.110634, 0.105113, 0.107066, 0.114976, 0.327875, 0.18367, 0.371707, 0.171688]"
Cc1nocc1-c1nsc2oc(Br)cc12,"[-0.392882, 0.272953, -0.35888, -0.029357, 0.043982, -0.138559, 0.255485, -0.462383, 0.187385, 0.133752, -0.144124, 0.191842, -0.043162, -0.239955, -0.094075, 0.149128, 0.149128, 0.149128, 0.177986, 0.192611]"
S(C1=N[C@](c2ccccc2)(C)C(=O)N1Nc1ccccc1)C,"[-0.002421, 0.261622, -0.517204, 0.170249, 0.044916, -0.132311, -0.094919, -0.106905, -0.094919, -0.132311, -0.385608, 0.463814, -0.52441, -0.094246, -0.305487, 0.194702, -0.204852, -0.075575, -0.13703, -0.075575, -0.204852, -0.341125, 0.106207, 0.108648, 0.107844, 0.108648, 0.106207, 0.133403, 0.133403, 0.133403, 0.325165, 0.12313, 0.110864, 0.105991, 0.110864, 0.12313, 0.152514, 0.152514, 0.152514]"
CC(c1ccn(C)c1)[NH+]1CC[NH+](CCC[NH3+])CC1,"[-0.387372, 0.136099, -0.062434, -0.272603, -0.112807, 0.114892, -0.237307, -0.158774, -0.048052, -0.076412, -0.080793, -0.009626, -0.040309, -0.198218, 0.059065, -0.447931, -0.080793, -0.076412, 0.131831, 0.131831, 0.131831, 0.114901, 0.141189, 0.127699, 0.120987, 0.120987, 0.120987, 0.142341, 0.319826, 0.14423, 0.14423, 0.151487, 0.151487, 0.334365, 0.120545, 0.120545, 0.110286, 0.110286, 0.09859, 0.09859, 0.399765, 0.399765, 0.399765, 0.151487, 0.151487, 0.14423, 0.14423]"
CCCCn1c(=O)[nH]c(O)c([C@H](C)[NH2+]C=CC2=CCCCC2)c1=O,"[-0.325463, -0.066345, -0.154495, -0.009923, -0.238352, 0.679512, -0.660081, -0.480413, 0.519107, -0.470513, -0.384762, 0.221997, -0.401446, -0.23362, -0.008347, -0.155768, 0.071383, -0.144479, -0.115942, -0.122109, -0.118125, -0.159364, 0.526531, -0.627229, 0.09963, 0.099471, 0.097349, 0.067525, 0.067278, 0.079534, 0.079258, 0.088215, 0.089183, 0.425408, 0.491707, 0.100413, 0.119805, 0.124148, 0.140891, 0.329921, 0.376874, 0.143257, 0.139017, 0.096342, 0.078214, 0.078921, 0.068574, 0.070446, 0.07013, 0.071323, 0.082644, 0.082772]"
CCn1ccnc1C([NH2+]C)c1csc2ccccc12,"[-0.355267, 0.018727, -0.016174, -0.107736, -0.023212, -0.519933, 0.192864, 0.05892, -0.163333, -0.215917, -0.02547, -0.224011, 0.049586, 0.010477, -0.136204, -0.094831, -0.10081, -0.123421, 0.011332, 0.120187, 0.120187, 0.120187, 0.08266, 0.08266, 0.152004, 0.126695, 0.14872, 0.368836, 0.368836, 0.140256, 0.140256, 0.140256, 0.191493, 0.127216, 0.11385, 0.112004, 0.108109]"
O=S(=O)(NC1CC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,"[-0.614195, 1.1867, -0.645357, -0.575281, 0.158028, -0.274737, -0.249995, -0.000209, -0.125271, -0.188929, 0.195768, 0.152911, -0.215844, 0.01862, 0.752304, -0.235906, -0.233125, -0.242814, -0.016307, -0.247405, -0.14516, 0.367004, 0.078795, 0.126777, 0.117986, 0.129538, 0.122803, 0.188504, 0.199398, 0.215398]"
O=C(OC)[C@@H]1c2c(oc3c(c(O)cc(CO)c3)c2=O)OC=C[C@@H]1O,"[-0.586356, 0.6215, -0.259967, -0.123916, -0.163595, -0.259706, 0.41908, -0.217019, 0.286004, -0.274653, 0.377368, -0.515844, -0.333724, 0.13637, 0.087215, -0.627338, -0.310479, 0.464774, -0.59265, -0.183586, 0.089576, -0.286279, 0.282059, -0.635107, 0.121427, 0.10931, 0.111175, 0.108284, 0.465624, 0.153194, 0.084374, 0.072533, 0.449944, 0.154515, 0.115665, 0.156507, 0.054949, 0.448777]"
COc1ccc(-c2cc(C3(O)CCCC3)on2)cc1,"[-0.130111, -0.240603, 0.272934, -0.226689, -0.090492, 0.003003, 0.202411, -0.336571, 0.170266, 0.319024, -0.654049, -0.20777, -0.11586, -0.11586, -0.20777, -0.071464, -0.370119, -0.090492, -0.226689, 0.107451, 0.107451, 0.107451, 0.134947, 0.115289, 0.185105, 0.436868, 0.095565, 0.095565, 0.07246, 0.07246, 0.07246, 0.07246, 0.095565, 0.095565, 0.115289, 0.134947]"
CCN(C)C(=O)Nc1ccccc1CN(CC)C(=O)OC(C)(C)C,"[-0.355752, 0.034177, -0.211891, -0.223539, 0.642509, -0.698168, -0.456308, 0.188454, -0.183666, -0.094135, -0.112733, -0.126401, -0.011134, -0.04413, -0.23718, 0.034703, -0.355006, 0.690204, -0.681352, -0.344653, 0.451465, -0.43113, -0.43113, -0.43113, 0.112863, 0.112863, 0.112863, 0.071266, 0.071266, 0.115535, 0.115535, 0.115535, 0.303354, 0.12814, 0.112169, 0.109643, 0.110047, 0.092045, 0.092045, 0.076372, 0.076372, 0.112561, 0.112561, 0.112561, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703, 0.124703]"
O=C(NCn1nnc(-c2ccncc2)n1)c1ccccc1,"[-0.65163, 0.582716, -0.40921, 0.084364, 0.242726, -0.125173, -0.320088, 0.267421, 0.076722, -0.157471, 0.111978, -0.420031, 0.111978, -0.157471, -0.35117, -0.048156, -0.120567, -0.09027, -0.096705, -0.09027, -0.120567, 0.360947, 0.134289, 0.134289, 0.132956, 0.101706, 0.101706, 0.132956, 0.120707, 0.114131, 0.112351, 0.114131, 0.120707]"
COc1cc(C)cc(C)c1C(C[NH3+])C1CC[NH+](C)CC1,"[-0.135398, -0.206465, 0.216188, -0.318639, 0.186625, -0.370858, -0.272024, 0.133586, -0.375309, -0.116505, -0.052963, 0.020483, -0.433996, -0.00031, -0.193602, -0.038358, 0.03331, -0.247092, -0.038085, -0.196823, 0.105531, 0.105531, 0.105531, 0.128881, 0.118769, 0.118769, 0.118769, 0.108684, 0.118949, 0.118949, 0.118949, 0.081121, 0.09778, 0.09778, 0.391656, 0.391656, 0.391656, 0.072998, 0.101914, 0.101914, 0.111571, 0.111571, 0.336605, 0.141244, 0.141244, 0.141244, 0.111571, 0.111571, 0.101914, 0.101914]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(F)cccc12,"[-0.432836, 0.45496, -0.432836, -0.432836, -0.354763, 0.694926, -0.688163, -0.250006, -0.004359, -0.198491, 0.126558, -0.198491, -0.004359, -0.336816, 0.529288, -0.588504, -0.228617, 0.322619, -0.154195, -0.248926, -0.01518, -0.173088, 0.081462, 0.125716, 0.125716, 0.125716, 0.125716, 0.125716, 0.125716, 0.125716, 0.125716, 0.125716, 0.077403, 0.077403, 0.099405, 0.099405, 0.099405, 0.099405, 0.077403, 0.077403, 0.142604, 0.142604, 0.159326, 0.124835, 0.124616]"
CCCCOC(=O)C1C2CCC(C2)N1S(=O)(=O)c1ccccc1,"[-0.326763, -0.069406, -0.159961, 0.06631, -0.296969, 0.596195, -0.589981, -0.044281, 0.007891, -0.15877, -0.172923, 0.126576, -0.226302, -0.349784, 1.12574, -0.619294, -0.619294, -0.124666, -0.082338, -0.083644, -0.063852, -0.083644, -0.082338, 0.098292, 0.098292, 0.098292, 0.066093, 0.066093, 0.083116, 0.083116, 0.0781, 0.0781, 0.103648, 0.094725, 0.086225, 0.086225, 0.090393, 0.090393, 0.082469, 0.107278, 0.107278, 0.129887, 0.126253, 0.121091, 0.126253, 0.129887]"
ICCOCn1c(N)nc2c(=O)[nH]c(N)nc12,"[-0.150675, -0.159254, 0.072933, -0.312406, 0.16305, -0.164295, 0.524138, -0.701101, -0.633858, -0.11662, 0.534812, -0.714679, -0.462211, 0.626731, -0.697698, -0.631927, 0.30216, 0.137859, 0.136535, 0.067866, 0.070029, 0.082704, 0.079779, 0.35256, 0.393481, 0.402746, 0.404246, 0.393095]"
OC[C@]1(C)C=C2[C@@H](CO)[C@@H](CO)CC[C@H](C)[C@@H]2C1,"[-0.625757, 0.074847, 0.157217, -0.388097, -0.247464, 0.038735, -0.072166, 0.110471, -0.628348, -0.041386, 0.101933, -0.651965, -0.15908, -0.148674, 0.055771, -0.361485, -0.032149, -0.211507, 0.41329, 0.052355, 0.052355, 0.11236, 0.11236, 0.11236, 0.117979, 0.074474, 0.054458, 0.054458, 0.425869, 0.05848, 0.050218, 0.050218, 0.4224, 0.076798, 0.076798, 0.07296, 0.07296, 0.04001, 0.103856, 0.103856, 0.103856, 0.052783, 0.080796, 0.080796]"
Cc1cccc2c1C(C[NH3+])[NH+](C)CC2[NH+]1CCc2ccccc2C1,"[-0.399917, 0.124036, -0.151317, -0.077117, -0.154987, 0.007915, -0.052361, 0.03572, -0.038624, -0.438175, 0.027365, -0.266367, -0.125004, 0.048752, -0.024847, -0.048147, -0.185, 0.053808, -0.150126, -0.099601, -0.107676, -0.143642, 0.030295, -0.084873, 0.136896, 0.136896, 0.136896, 0.119784, 0.112428, 0.135369, 0.135644, 0.146534, 0.146534, 0.397814, 0.397814, 0.397814, 0.330694, 0.162852, 0.162852, 0.162852, 0.157971, 0.157971, 0.144029, 0.333322, 0.123656, 0.123656, 0.114267, 0.114267, 0.113038, 0.109573, 0.110664, 0.119668, 0.139068, 0.139068]"
O=C(c1nc2ccccc2[nH]c1=O)C(O)c1ccco1,"[-0.445592, 0.408229, 0.020509, -0.286313, 0.122453, -0.13967, -0.106468, -0.053772, -0.198325, 0.191612, -0.329213, 0.517457, -0.646911, 0.079346, -0.563048, 0.158148, -0.241236, -0.199059, 0.023521, -0.180423, 0.132148, 0.120329, 0.12166, 0.150902, 0.386527, 0.106513, 0.4062, 0.163216, 0.150666, 0.130594]"
O=c1[nH]c(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N=[N+]=[N-])nc12,"[-0.691519, 0.549323, -0.453467, 0.632261, -0.67656, -0.625577, 0.318272, -0.20657, 0.250502, -0.366957, 0.095285, 0.068632, -0.639062, 0.136342, -0.606279, 0.125039, -0.599161, 0.408986, -0.296247, 0.427806, -0.163054, -0.526085, -0.098388, 0.392067, 0.405335, 0.399002, 0.076773, 0.090886, 0.069513, 0.056628, 0.443018, 0.054969, 0.447584, 0.075855, 0.424848]"
C[NH+](C)C(C(=O)Oc1ccc(N2CCCC2=O)cc1)c1ccccc1,"[-0.248478, 0.07319, -0.248478, -0.097698, 0.597346, -0.524961, -0.267283, 0.239634, -0.181552, -0.163927, 0.18271, -0.174232, -0.020695, -0.123746, -0.270604, 0.562417, -0.657971, -0.163927, -0.181552, 0.042443, -0.132219, -0.090969, -0.08545, -0.090969, -0.132219, 0.146928, 0.146928, 0.146928, 0.339845, 0.146928, 0.146928, 0.146928, 0.184633, 0.148341, 0.132066, 0.083682, 0.083682, 0.091232, 0.091232, 0.128714, 0.128714, 0.132066, 0.148341, 0.122277, 0.113898, 0.112727, 0.113898, 0.122277]"
Cc1cccc2c1C(C(=O)NCC1CCCO1)C[NH2+]C2,"[-0.376086, 0.11725, -0.162627, -0.090159, -0.15827, 0.028099, -0.031861, -0.166031, 0.566812, -0.676149, -0.401301, -0.042752, 0.185154, -0.187611, -0.149346, 0.078925, -0.386962, -0.017648, -0.183973, -0.043638, 0.123918, 0.123918, 0.123918, 0.112464, 0.10837, 0.114405, 0.13421, 0.346141, 0.079267, 0.079267, 0.060198, 0.091527, 0.091527, 0.083896, 0.083896, 0.055304, 0.055304, 0.117258, 0.117258, 0.377615, 0.377615, 0.120449, 0.120449]"
Cc1cc(C)c(C(CC[NH3+])C(=O)N2CCCCC2)c(C)c1,"[-0.371648, 0.166291, -0.242487, 0.116691, -0.37186, -0.06426, -0.121701, -0.178285, 0.055353, -0.439771, 0.499073, -0.660107, -0.174557, -0.014659, -0.143247, -0.121074, -0.143247, -0.014659, 0.116691, -0.37186, -0.242487, 0.117226, 0.117226, 0.117226, 0.112328, 0.119551, 0.119551, 0.119551, 0.102965, 0.097647, 0.097647, 0.090803, 0.090803, 0.395285, 0.395285, 0.395285, 0.072967, 0.072967, 0.082391, 0.082391, 0.070505, 0.070505, 0.082391, 0.082391, 0.072967, 0.072967, 0.119551, 0.119551, 0.119551, 0.112328]"
Cc1cc(N(C)c2ccccc2)n2c(nc3ccccc23)c1C#N,"[-0.381709, 0.232626, -0.312393, 0.314486, -0.174319, -0.222662, 0.186205, -0.201357, -0.077143, -0.134323, -0.077143, -0.201357, -0.106276, 0.319699, -0.585703, 0.178528, -0.170085, -0.092052, -0.103292, -0.162132, 0.09026, -0.153951, 0.34441, -0.516477, 0.141632, 0.141632, 0.141632, 0.170185, 0.120841, 0.120841, 0.120841, 0.121564, 0.10891, 0.106628, 0.10891, 0.121564, 0.130686, 0.112981, 0.113908, 0.123406]"
C[NH+](Cc1ccccc1)Cc1cc(CC2CC([NH3+])C2(C)C)no1,"[-0.252736, 0.049166, -0.098261, 0.062961, -0.14523, -0.09256, -0.095338, -0.093314, -0.143817, -0.131005, 0.225809, -0.320103, 0.255048, -0.213675, -0.009379, -0.24805, 0.153691, -0.465998, 0.151084, -0.399772, -0.388677, -0.335081, -0.081999, 0.140704, 0.163524, 0.135673, 0.3182, 0.13765, 0.135376, 0.118961, 0.110667, 0.11038, 0.111127, 0.123726, 0.161168, 0.169284, 0.198537, 0.111783, 0.115545, 0.067405, 0.107164, 0.102443, 0.081764, 0.391669, 0.388297, 0.405878, 0.123038, 0.119733, 0.123716, 0.118075, 0.113019, 0.112731]"
CCOC(=O)Nn1c(SC)nc2sc(C)cc2c1=O,"[-0.365109, 0.131364, -0.303621, 0.716505, -0.647811, -0.381473, -0.024385, 0.282644, -0.014464, -0.34758, -0.449834, 0.188984, 0.02505, 0.115456, -0.368032, -0.20448, -0.160089, 0.498198, -0.600006, 0.120309, 0.120309, 0.120309, 0.075304, 0.075304, 0.374786, 0.154082, 0.154082, 0.154082, 0.136295, 0.136295, 0.136295, 0.151231]"
Cc1cc(C)n2nc(SC(C3CCCO3)C(F)(F)F)nc2n1,"[-0.421528, 0.401078, -0.336, 0.311888, -0.416424, 0.071874, -0.411387, 0.306843, 0.002561, -0.268626, 0.197465, -0.185977, -0.148132, 0.076353, -0.350316, 0.7802, -0.254565, -0.254565, -0.254565, -0.554297, 0.449877, -0.521738, 0.145149, 0.145149, 0.145149, 0.170295, 0.155403, 0.155403, 0.155403, 0.165721, 0.057188, 0.095101, 0.095101, 0.087137, 0.087137, 0.060322, 0.060322]"
FC(F)(F)c1ncc2c(Br)ccn2n1,"[-0.23764, 0.720953, -0.23764, -0.23764, 0.151646, -0.406514, 0.139236, -0.003263, -8.4e-05, -0.067382, -0.183836, -0.069685, 0.219233, -0.278763, 0.142848, 0.172463, 0.176069]"
CCCn1c2c(c(=O)n(CC)c1=O)SCC(=O)N2,"[-0.320659, -0.105338, -0.033769, -0.186674, 0.356648, -0.320736, 0.529505, -0.63763, -0.218753, 0.050367, -0.355773, 0.601818, -0.632169, 0.001446, -0.326597, 0.652375, -0.595682, -0.421702, 0.1058, 0.1058, 0.1058, 0.083373, 0.083373, 0.110215, 0.110215, 0.087314, 0.087314, 0.118016, 0.118016, 0.118016, 0.186785, 0.186785, 0.356501]"
N#CCc1c(-c2cccs2)[nH]c2ccc(F)cc12,"[-0.577637, 0.392566, -0.195261, -0.095921, 0.123437, -0.038156, -0.153804, -0.114672, -0.193834, 0.067856, -0.313699, 0.151664, -0.155624, -0.244939, 0.274835, -0.177571, -0.280485, -0.017178, 0.163899, 0.163899, 0.140262, 0.12884, 0.163449, 0.366067, 0.133541, 0.141235, 0.147232]"
[O-]C(=O)CN=C(NN)NCCNC(=O)OC(C)(C)C,"[-0.766249, 0.708918, -0.836863, -0.103653, -0.621903, 0.49013, -0.322733, -0.590577, -0.455275, -0.00977, 0.02331, -0.474714, 0.748369, -0.726711, -0.360073, 0.453321, -0.433801, -0.432861, -0.426451, 0.08253, 0.080087, 0.314619, 0.298883, 0.28565, 0.27951, 0.063316, 0.099153, 0.08788, 0.062515, 0.356555, 0.121022, 0.129904, 0.123814, 0.124968, 0.121566, 0.130524, 0.123728, 0.12518, 0.126184]"
COC(COc1ccc(-c2nccs2)cc1N)OC,"[-0.124712, -0.345676, 0.318208, -0.03379, -0.232884, 0.156632, -0.21868, -0.142202, 0.014195, 0.177782, -0.446176, 0.041697, -0.223411, 0.060169, -0.245267, 0.199987, -0.697469, -0.345676, -0.124712, 0.099373, 0.099373, 0.099373, 0.059475, 0.093396, 0.093396, 0.137424, 0.113681, 0.121828, 0.179316, 0.129816, 0.343708, 0.343708, 0.099373, 0.099373, 0.099373]"
COc1cc(C(=O)Nc2ccccc2C2(C)CC2)cc(OC)c1OC,"[-0.128632, -0.218884, 0.191768, -0.260667, -0.012998, 0.588534, -0.686552, -0.409078, 0.170362, -0.171754, -0.090108, -0.110883, -0.134241, -0.027112, 0.169547, -0.373158, -0.266878, -0.266878, -0.260667, 0.191768, -0.218884, -0.128632, 0.016996, -0.227873, -0.142614, 0.102802, 0.102802, 0.102802, 0.137651, 0.333529, 0.116454, 0.110946, 0.107034, 0.112896, 0.11277, 0.11277, 0.11277, 0.118765, 0.118765, 0.118765, 0.118765, 0.137651, 0.102802, 0.102802, 0.102802, 0.107057, 0.107057, 0.107057]"
CC(C)(C)N1C(=O)c2ccccc2C1(O)c1ccc2ccccc2n1,"[-0.413685, 0.388206, -0.415108, -0.415525, -0.316161, 0.514926, -0.61685, -0.088034, -0.083271, -0.09662, -0.072415, -0.10434, -0.028764, 0.349525, -0.603046, 0.182028, -0.173432, -0.062974, 0.0284, -0.13803, -0.092102, -0.078815, -0.172018, 0.204185, -0.430752, 0.117755, 0.116512, 0.1225, 0.113635, 0.130215, 0.119039, 0.118174, 0.125471, 0.124638, 0.119252, 0.11759, 0.11764, 0.120471, 0.443519, 0.129012, 0.128784, 0.119789, 0.114158, 0.116921, 0.119598]"
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]"
Cc1cc(Br)ccc1OCc1cccnc1C[NH3+],"[-0.355166, 0.077928, -0.201884, 0.089413, -0.167143, -0.132541, -0.223832, 0.19268, -0.221343, 0.019234, -0.01715, -0.072267, -0.151112, 0.096546, -0.401117, 0.18621, -0.033791, -0.425185, 0.119735, 0.119735, 0.119735, 0.130122, 0.129926, 0.138301, 0.089747, 0.089747, 0.133442, 0.130289, 0.091396, 0.132798, 0.132798, 0.394249, 0.394249, 0.394249]"
S=C(Nc1nnn(CCC)n1)NC(=O)/C=C/c1occc1,"[-0.599832, 0.485378, -0.368584, 0.454999, -0.360843, -0.155732, 0.296112, -0.07834, -0.094225, -0.322832, -0.425404, -0.410585, 0.61306, -0.616923, -0.290281, -0.068551, 0.186524, -0.158166, 0.067033, -0.204079, -0.193257, 0.392364, 0.120282, 0.120282, 0.082073, 0.082073, 0.106906, 0.106906, 0.106906, 0.374238, 0.156306, 0.137369, 0.136893, 0.155913, 0.16602]"
Brc1c[nH]c(C(=O)NCC(O)/C=C2\N=C(N)NC2=O)c1,"[-0.121363, 0.016762, -0.051068, -0.218554, 0.004534, 0.520451, -0.6952, -0.383697, -0.030473, 0.249784, -0.615824, -0.214219, 0.090581, -0.699215, 0.612462, -0.679166, -0.490488, 0.559068, -0.626181, -0.253692, 0.144456, 0.373089, 0.315742, 0.079838, 0.091813, 0.043997, 0.442165, 0.121165, 0.41279, 0.413615, 0.418701, 0.168129]"
[O-][N+](=O)c1ccc(/C=C(/NC(=O)C)C(=O)NC)cc1,"[-0.435535, 0.599861, -0.433873, 0.042927, -0.098452, -0.13654, 0.154772, -0.238953, 0.100666, -0.418921, 0.686083, -0.705289, -0.497427, 0.512295, -0.66517, -0.339883, -0.158881, -0.12403, -0.105656, 0.141391, 0.134001, 0.154692, 0.379926, 0.159232, 0.180822, 0.156588, 0.356629, 0.110029, 0.109792, 0.102773, 0.134967, 0.141165]"
CCC(=O)C(Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.307276, -0.218204, 0.482811, -0.477454, -0.040029, -0.115804, 0.100849, -0.134258, -0.342338, 0.121703, -0.136712, -0.103831, -0.07504, -0.160347, 0.070108, 0.081279, -0.140617, -0.337462, 0.120254, -0.139568, -0.103831, -0.078547, -0.167094, 0.080288, 0.106521, 0.106521, 0.106521, 0.131001, 0.131001, 0.12365, 0.144704, 0.144704, 0.135568, 0.118037, 0.119446, 0.138558, 0.135568, 0.118037, 0.119446, 0.14184]"
Cc1cc2ncn(C[NH+]3CCOCC3C)c2cc1C,"[-0.365739, 0.09282, -0.227418, 0.151796, -0.539566, 0.154297, -0.085801, 0.042346, -0.058214, -0.0979, 0.036757, -0.331038, -0.002062, 0.118872, -0.393465, 0.081951, -0.25149, 0.110034, -0.366667, 0.115814, 0.115741, 0.121573, 0.127491, 0.159104, 0.1556, 0.155254, 0.313077, 0.142309, 0.145698, 0.099356, 0.081165, 0.085368, 0.102812, 0.117687, 0.135749, 0.117101, 0.138902, 0.143097, 0.118196, 0.118166, 0.121228]"
Fc1ccc(Br)c(C[NH2+]C2CC=CC2)c1,"[-0.164078, 0.306066, -0.206524, -0.101554, 0.035781, -0.107194, 0.058897, -0.062796, -0.23247, 0.177823, -0.186321, -0.123541, -0.123541, -0.186321, -0.260731, 0.164699, 0.139758, 0.131571, 0.131571, 0.343261, 0.343261, 0.088988, 0.10728, 0.10728, 0.114819, 0.114819, 0.10728, 0.10728, 0.174637]"
[NH3+]C(Cc1ccco1)Cc1c(F)cccc1Cl,"[-0.46886, 0.221598, -0.269004, 0.231084, -0.267247, -0.196798, 0.011971, -0.190972, -0.218243, -0.078756, 0.255042, -0.151005, -0.239128, -0.044225, -0.190368, 0.130652, -0.114664, 0.394795, 0.397927, 0.403564, 0.079288, 0.124108, 0.122803, 0.154652, 0.144202, 0.123579, 0.121146, 0.107635, 0.148822, 0.121775, 0.134628]"
S(c1c(C#N)c(=O)n(N)c(N)c1C(=O)Nc1ccc(C)cc1)C,"[0.015442, 0.096055, -0.246324, 0.351695, -0.586966, 0.485302, -0.650774, -0.002513, -0.554329, 0.417846, -0.589447, -0.317596, 0.570303, -0.598637, -0.411414, 0.232399, -0.196571, -0.149779, 0.145413, -0.373184, -0.149779, -0.196571, -0.353411, 0.340822, 0.340822, 0.375982, 0.375982, 0.344748, 0.128647, 0.113442, 0.116752, 0.116752, 0.116752, 0.113442, 0.128647, 0.150017, 0.150017, 0.150017]"
Cc1cnc2n1CC[NH+](C)C21CC[NH+](Cc2ccoc2)CC1,"[-0.387948, 0.158872, -0.136224, -0.442581, 0.178637, -0.060797, -0.047729, -0.071882, -0.018982, -0.24674, 0.166983, -0.241687, -0.01799, -0.01444, -0.064765, -0.017878, -0.255112, 0.016573, -0.136961, -0.02393, -0.01799, -0.241687, 0.135039, 0.135039, 0.135039, 0.132372, 0.118383, 0.118383, 0.144076, 0.144076, 0.348071, 0.152797, 0.152797, 0.152797, 0.141981, 0.141981, 0.109254, 0.109254, 0.327532, 0.133826, 0.133826, 0.162436, 0.13915, 0.15368, 0.109254, 0.109254, 0.141981, 0.141981]"
C1=N\CC/N=C\c2ccccc2NCCNc2ccccc2/1,"[0.135414, -0.421656, 0.010146, 0.010146, -0.421656, 0.135414, -0.054891, -0.110819, -0.13795, -0.072456, -0.21076, 0.20204, -0.457593, -0.009675, -0.009675, -0.457593, 0.20204, -0.21076, -0.072456, -0.13795, -0.110819, -0.054891, 0.074074, 0.068648, 0.068648, 0.068648, 0.068648, 0.074074, 0.116295, 0.107277, 0.107677, 0.129484, 0.31165, 0.072221, 0.072221, 0.072221, 0.072221, 0.31165, 0.129484, 0.107677, 0.107277, 0.116295]"
COC(=O)C1C(C)=NC(O)=CC1C(=O)Nc1cccc(OC)c1,"[-0.131737, -0.245909, 0.634594, -0.589935, -0.239479, 0.392666, -0.432622, -0.515952, 0.44888, -0.574972, -0.37088, -0.071007, 0.563114, -0.593549, -0.407824, 0.273352, -0.245186, -0.050302, -0.269313, 0.28027, -0.253009, -0.127453, -0.336387, 0.124275, 0.111878, 0.114231, 0.143935, 0.149825, 0.155737, 0.14024, 0.467852, 0.153621, 0.118566, 0.354018, 0.114725, 0.113635, 0.127591, 0.102659, 0.112048, 0.102424, 0.15538]"
CN1CCC(C)(C)Oc2c1cccc2N1CC[NH2+]CC1,"[-0.226167, -0.179364, -0.011594, -0.258742, 0.392627, -0.425762, -0.425762, -0.323692, 0.08501, 0.080397, -0.213748, -0.088631, -0.227719, 0.091472, -0.160922, -0.072666, -0.037412, -0.194068, -0.037412, -0.072666, 0.102754, 0.102754, 0.102754, 0.074807, 0.074807, 0.095265, 0.095265, 0.122773, 0.122773, 0.122773, 0.122773, 0.122773, 0.122773, 0.116608, 0.10725, 0.116608, 0.095563, 0.095563, 0.112109, 0.112109, 0.375308, 0.375308, 0.112109, 0.112109, 0.095563, 0.095563]"
O=c1n(C)c(=O)c2n(CC(=O)NCCc3ccccc3)ccc2n1C,"[-0.671561, 0.591206, -0.164313, -0.20219, 0.46765, -0.586293, -0.158089, 0.068006, -0.179511, 0.574675, -0.685083, -0.384932, 0.042425, -0.199747, 0.107119, -0.161828, -0.097302, -0.115514, -0.097302, -0.161828, -0.011995, -0.298601, 0.141027, -0.115768, -0.201175, 0.122851, 0.122851, 0.122851, 0.137606, 0.137606, 0.279151, 0.07377, 0.07377, 0.097114, 0.097114, 0.11246, 0.106166, 0.104174, 0.106166, 0.11246, 0.154385, 0.16026, 0.126722, 0.126722, 0.126722]"
COC(=O)c1ccc2c(=O)n(C(C)Cn3cccn3)c(=O)[nH]c2c1,"[-0.127272, -0.239778, 0.603592, -0.600839, -0.025145, -0.12763, -0.054894, -0.148394, 0.52867, -0.560463, -0.274905, 0.172966, -0.389994, -0.129664, 0.193539, -0.080158, -0.242673, 0.002053, -0.434911, 0.67355, -0.664664, -0.426791, 0.255305, -0.19207, 0.115829, 0.115829, 0.115829, 0.131076, 0.125547, 0.080144, 0.125511, 0.125511, 0.125511, 0.114157, 0.114157, 0.153177, 0.147227, 0.128146, 0.410109, 0.162813]"
Cn1cc(Cl)c(C2N=c3ccc(C(=O)[O-])cc3=N2)n1,"[-0.263688, 0.255565, -0.153952, -0.004865, -0.061404, 0.07764, 0.207249, -0.467435, 0.221411, -0.156682, -0.053995, -0.009746, 0.689728, -0.796621, -0.813044, -0.147199, 0.225101, -0.454706, -0.42646, 0.135768, 0.135768, 0.135768, 0.18186, 0.145703, 0.139079, 0.121718, 0.137441]"
COc1cc(C)c(Cl)c(C)c1C[NH2+]C(C)CO,"[-0.130683, -0.201263, 0.217612, -0.301788, 0.139577, -0.36672, -0.008225, -0.123825, 0.09435, -0.375098, -0.115336, -0.034913, -0.230416, 0.150188, -0.406218, 0.057925, -0.611827, 0.109253, 0.109253, 0.109253, 0.138514, 0.124032, 0.124032, 0.124032, 0.128043, 0.128043, 0.128043, 0.124806, 0.124806, 0.344311, 0.344311, 0.090259, 0.13511, 0.13511, 0.13511, 0.080212, 0.080212, 0.42991]"
CCOC(=O)C=C(Nc1nnc(C)s1)C(F)(F)F,"[-0.364511, 0.122464, -0.289605, 0.63573, -0.619966, -0.366942, 0.111608, -0.299476, 0.305169, -0.351911, -0.308081, 0.257378, -0.400899, 0.023901, 0.734322, -0.237633, -0.234791, -0.234403, 0.118218, 0.118218, 0.118218, 0.072374, 0.072374, 0.175149, 0.376933, 0.155386, 0.155386, 0.155386]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2C[NH3+],"[-0.432957, 0.458001, -0.432957, -0.432957, -0.36072, 0.690011, -0.683259, -0.223131, -0.009688, -0.214083, 0.142865, -0.214083, -0.009688, -0.333131, 0.612358, -0.742551, -0.407027, -0.012947, -0.091651, 0.01536, -0.430539, 0.125563, 0.125563, 0.125563, 0.125563, 0.125563, 0.125563, 0.125563, 0.125563, 0.125563, 0.080042, 0.080042, 0.096797, 0.096797, 0.096797, 0.096797, 0.080042, 0.080042, 0.130242, 0.130242, 0.373057, 0.08826, 0.08826, 0.083386, 0.099525, 0.099525, 0.394283, 0.394283, 0.394283]"
COC(=O)C1([NH2+]CC(O)C(F)(F)F)CCC(C)CC1,"[-0.138207, -0.191602, 0.553452, -0.551453, 0.127393, -0.242542, -0.068354, 0.043627, -0.555261, 0.709072, -0.249565, -0.249565, -0.249565, -0.202766, -0.157156, 0.079296, -0.365444, -0.157156, -0.202766, 0.120808, 0.120808, 0.120808, 0.354119, 0.354119, 0.126806, 0.126806, 0.149874, 0.455715, 0.114786, 0.114786, 0.080014, 0.080014, 0.048126, 0.10379, 0.10379, 0.10379, 0.080014, 0.080014, 0.114786, 0.114786]"
CC(O)C(Cc1ccccc1)(OC(N)=O)C(N)=O,"[-0.408023, 0.23682, -0.618664, 0.119913, -0.255519, 0.102488, -0.149061, -0.096584, -0.109774, -0.096584, -0.149061, -0.34311, 0.812848, -0.752754, -0.720179, 0.577121, -0.668404, -0.669269, 0.12676, 0.12676, 0.12676, 0.056976, 0.420613, 0.11325, 0.11325, 0.109174, 0.108041, 0.107295, 0.108041, 0.109174, 0.401371, 0.401371, 0.37948, 0.37948]"
C[NH+]1CCC(c2c(N)coc2Br)CC1,"[-0.246909, 0.03801, -0.031511, -0.185538, 0.041653, -0.14313, 0.180122, -0.714856, -0.146711, -0.172896, 0.130562, -0.057238, -0.185538, -0.031511, 0.140085, 0.140085, 0.140085, 0.343598, 0.107583, 0.107583, 0.098362, 0.098362, 0.086756, 0.353293, 0.353293, 0.144517, 0.098362, 0.098362, 0.107583, 0.107583]"
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc2c(c1)=CC(C)N=2,"[-0.408425, 0.346266, -0.520785, 0.442013, -0.597097, 0.218484, -0.39016, 0.072833, 0.250806, -0.405461, -0.112141, -0.128126, -0.28421, 0.617817, -0.629414, -0.427564, 0.233122, -0.121083, -0.169275, 0.255611, 0.026149, -0.232979, -0.15796, 0.198981, -0.363928, -0.582934, 0.144372, 0.144372, 0.144372, 0.15379, 0.153947, 0.153947, 0.153947, 0.093876, 0.093876, 0.133843, 0.133843, 0.360958, 0.133821, 0.129192, 0.144075, 0.142264, 0.094221, 0.120248, 0.120248, 0.120248]"
O=c1c2ccccc2nnn1C[NH+]1CCC1c1ccccc1,"[-0.55971, 0.481039, -0.107077, -0.070522, -0.068399, -0.049873, -0.133255, 0.179827, -0.250198, -0.042679, -0.029117, 0.001396, -0.038809, -0.027699, -0.206387, 0.09635, 0.031013, -0.141982, -0.092047, -0.092278, -0.09316, -0.138033, 0.12826, 0.129507, 0.131438, 0.141406, 0.167241, 0.150288, 0.319067, 0.126757, 0.118544, 0.116071, 0.115156, 0.126153, 0.124189, 0.111667, 0.112087, 0.111902, 0.121866]"
S(=O)(=O)(c1ccc(OC)cc1)C(C(=O)NO)C(C)C,"[1.108785, -0.672064, -0.637071, -0.166811, -0.03674, -0.233184, 0.30058, -0.218666, -0.138539, -0.206026, -0.052939, -0.323462, 0.544169, -0.608048, -0.229695, -0.445339, 0.135953, -0.369421, -0.363655, 0.134651, 0.151681, 0.110735, 0.118607, 0.110592, 0.14847, 0.137128, 0.173665, 0.343918, 0.43941, 0.059542, 0.107978, 0.109609, 0.116538, 0.119157, 0.113531, 0.11696]"
S1(=O)(=O)N=C2Sc3c(c(OC)ccc3)N2C(O)=C1,"[1.314353, -0.683132, -0.654899, -0.591844, 0.357474, 0.049974, -0.004272, 0.036626, 0.201785, -0.190689, -0.138627, -0.23439, -0.059864, -0.160833, -0.170256, 0.530049, -0.468491, -0.620866, 0.105386, 0.108479, 0.117541, 0.139482, 0.124756, 0.137466, 0.495684, 0.259107]"
Cn1ncc(C(=O)N2CCC3(C2)OCCO3)c1Br,"[-0.26061, 0.208243, -0.384278, -0.002501, -0.198857, 0.53134, -0.681491, -0.130593, -0.005042, -0.264622, 0.469543, -0.1476, -0.379552, 0.049174, 0.049174, -0.379552, 0.061177, -0.018608, 0.138089, 0.138089, 0.138089, 0.156678, 0.076762, 0.076762, 0.120874, 0.120874, 0.107873, 0.107873, 0.075672, 0.075672, 0.075672, 0.075672]"
c1ccc(COc2cc(C3CCC[NH2+]C3)on2)cc1,"[-0.11189, -0.094169, -0.152801, 0.068027, 0.030372, -0.214006, 0.401812, -0.389283, 0.242934, -0.069492, -0.148868, -0.150231, -0.004362, -0.218205, -0.023919, -0.076978, -0.45251, -0.152892, -0.093552, 0.10668, 0.107083, 0.113179, 0.089342, 0.089342, 0.202853, 0.113682, 0.088039, 0.088039, 0.095319, 0.095319, 0.104388, 0.104388, 0.385213, 0.385213, 0.110837, 0.110837, 0.113179, 0.107083]"
COc1cccc(C(C#N)S(=O)(=O)c2ccc(C)cc2)c1OC,"[-0.135722, -0.190339, 0.158714, -0.204988, -0.078905, -0.154112, -0.036863, -0.204868, 0.361475, -0.473847, 1.094392, -0.629711, -0.629711, -0.139658, -0.062343, -0.151871, 0.202181, -0.386318, -0.151871, -0.062343, 0.112858, -0.197497, -0.124665, 0.107074, 0.107074, 0.107074, 0.133277, 0.114082, 0.1153, 0.199476, 0.129471, 0.133864, 0.129578, 0.129578, 0.129578, 0.133864, 0.129471, 0.09575, 0.09575, 0.09575]"
NS(=O)(=O)C1C=CN=C(Br)C1OC1CC1,"[-0.805518, 1.277139, -0.665115, -0.665115, -0.192376, -0.150959, 0.058309, -0.376036, 0.24451, -0.108044, 0.110277, -0.282594, 0.152241, -0.269771, -0.269771, 0.413795, 0.413795, 0.18455, 0.133601, 0.117332, 0.099348, 0.081144, 0.124815, 0.124815, 0.124815, 0.124815]"
Fc1ccc(/C=C2\N=C(CC(C)C)C(=O)N(O)C2=O)cc1,"[-0.164935, 0.31831, -0.234447, -0.090005, 0.0633, -0.060007, 0.027538, -0.275989, 0.168326, -0.230895, 0.139348, -0.362659, -0.364521, 0.429444, -0.542857, 0.009861, -0.440168, 0.453006, -0.583577, -0.071486, -0.230985, 0.155694, 0.131175, 0.139445, 0.112513, 0.109265, 0.045919, 0.102137, 0.098466, 0.103036, 0.104694, 0.104254, 0.100832, 0.461691, 0.118205, 0.156073]"
Nc1ncn(CC(O)C[NH+]2CCOCC2)c2ncnc1-2,"[-0.610137, 0.444605, -0.517212, 0.2045, -0.02887, -0.136722, 0.220166, -0.607424, -0.111848, 0.004719, -0.092356, 0.04522, -0.354152, 0.04522, -0.092356, 0.252459, -0.592244, 0.213247, -0.54905, -0.038162, 0.396015, 0.396015, 0.151611, 0.134889, 0.134889, 0.072133, 0.392375, 0.133972, 0.133972, 0.344311, 0.139872, 0.139872, 0.084479, 0.084479, 0.084479, 0.084479, 0.139872, 0.139872, 0.112812]"
Clc1cc([C@@]2(NC(=O)C)c3c(cccc3)N3C2=NCCC3)ccc1,"[-0.147016, 0.167014, -0.202839, 0.050717, 0.142825, -0.441366, 0.678969, -0.73382, -0.495496, -0.081227, 0.149011, -0.201643, -0.074123, -0.133058, -0.098615, -0.14542, 0.287469, -0.496261, 0.033629, -0.183613, 0.001173, -0.13484, -0.056021, -0.167841, 0.12659, 0.339433, 0.162387, 0.162387, 0.162387, 0.127592, 0.108823, 0.108527, 0.114723, 0.075622, 0.075622, 0.096865, 0.096865, 0.083918, 0.083918, 0.10405, 0.11765, 0.135034]"
C[NH+]1CCN(C(=O)c2cc(Cl)c(Cl)c(Cl)c2)CC1,"[-0.252211, 0.041973, -0.064399, -0.064718, -0.140112, 0.495201, -0.664723, 0.001265, -0.173481, 0.116892, -0.087082, 0.029861, -0.068091, 0.115118, -0.086352, -0.163726, -0.043582, -0.073171, 0.144936, 0.144936, 0.144936, 0.34336, 0.137795, 0.137795, 0.108368, 0.108368, 0.159259, 0.159259, 0.108368, 0.108368, 0.137795, 0.137795]"
[NH3+]Cc1scnc1-c1ccc(Br)cc1,"[-0.424038, 0.019581, -0.094265, 0.085337, 0.031215, -0.411659, 0.139275, 0.026939, -0.107495, -0.135713, 0.117265, -0.143134, -0.135713, -0.107495, 0.389207, 0.389207, 0.389207, 0.134953, 0.134953, 0.170918, 0.128794, 0.136933, 0.136933, 0.128794]"
CC1CCC(CO)(Nc2c(F)cc(N)cc2F)CC1,"[-0.365902, 0.087233, -0.149275, -0.20504, 0.225293, 0.053566, -0.589815, -0.504696, -0.069722, 0.253023, -0.146035, -0.401884, 0.373149, -0.679982, -0.401884, 0.253023, -0.146035, -0.20504, -0.149275, 0.099456, 0.099456, 0.099456, 0.037931, 0.072124, 0.072124, 0.07928, 0.07928, 0.064747, 0.064747, 0.354737, 0.286985, 0.162427, 0.365656, 0.365656, 0.162427, 0.07928, 0.07928, 0.072124, 0.072124]"
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]"
O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-],"[-0.711867, 0.563993, -0.376589, -0.022288, 0.127571, -0.2106, 0.044459, -0.190954, 0.044459, -0.190954, 0.044459, -0.190954, -0.2106, -0.2106, -0.170015, 0.184262, -0.186566, -0.174429, 0.187898, -0.384643, -0.182973, 0.693078, -0.76102, -0.838746, 0.273806, 0.0703, 0.0703, 0.077437, 0.077437, 0.046644, 0.070543, 0.070543, 0.046644, 0.070543, 0.070543, 0.046644, 0.070543, 0.070543, 0.077437, 0.077437, 0.077437, 0.077437, 0.110098, 0.093592, 0.145828, 0.14249, 0.084597, 0.104795]"
s1c2c(nccc2)nc1Sc1sc([N+](=O)[O-])cn1,"[0.082842, -0.049119, 0.338419, -0.44513, 0.12211, -0.138878, -0.053116, -0.429059, 0.157794, 0.037449, 0.13878, 0.181404, -0.060127, 0.608733, -0.410874, -0.398909, 0.081927, -0.329612, 0.10203, 0.140318, 0.14937, 0.173652]"
s1c(N)nc(C(=[NH+]OC)C(=O)N[C@@H]2C(=O)N(N=CC([O-])=O)C2)c1,"[0.097669, 0.411726, -0.639133, -0.525677, 0.134731, 0.118591, -0.023795, -0.065048, -0.182639, 0.514819, -0.583251, -0.375639, 0.046271, 0.45636, -0.509554, -0.027657, -0.248662, -0.047354, 0.712165, -0.794925, -0.800834, -0.12514, -0.204012, 0.405061, 0.400607, 0.366692, 0.146041, 0.128261, 0.135617, 0.369491, 0.135118, 0.137517, 0.127255, 0.12361, 0.185717]"
Cc1c(C(C)(O)C2CCC[NH2+]C2)c2ccccc2n1C,"[-0.386202, 0.173273, -0.225284, 0.376303, -0.430314, -0.632916, -0.082474, -0.159351, -0.147332, 0.000352, -0.190284, -0.015473, -0.016192, -0.143277, -0.152553, -0.126248, -0.197707, 0.089956, -0.028604, -0.215181, 0.127035, 0.127035, 0.127035, 0.125054, 0.125054, 0.125054, 0.419302, 0.080336, 0.080319, 0.080319, 0.091688, 0.091688, 0.100451, 0.100451, 0.364584, 0.364584, 0.097545, 0.097545, 0.102925, 0.104238, 0.105322, 0.119706, 0.117413, 0.117413, 0.117413]"
COc1cc(C)c(Cl)c(C)c1-c1onc(C)c1C[NH3+],"[-0.136651, -0.218146, 0.23992, -0.294528, 0.151613, -0.375727, -0.005144, -0.111095, 0.112857, -0.371537, -0.170478, 0.201124, -0.068304, -0.363248, 0.266472, -0.394998, -0.178911, 0.049709, -0.414906, 0.115422, 0.121457, 0.110794, 0.146401, 0.125778, 0.133137, 0.127798, 0.128885, 0.124976, 0.132373, 0.149715, 0.143275, 0.153199, 0.117347, 0.133717, 0.40251, 0.320934, 0.394263]"
O=C1OCC2=C1CC[C@]1(C)C3=C[C@@H]4O[C@]4(C(C)C)C(=O)[C@@]34O[C@H]4C[C@H]21,"[-0.632739, 0.594559, -0.329002, -0.004595, 0.078711, -0.128901, -0.119476, -0.179655, 0.134663, -0.390053, 0.006913, -0.182307, 0.093528, -0.33294, 0.105199, 0.065188, -0.359148, -0.359148, 0.389847, -0.464071, 0.080667, -0.31089, 0.119634, -0.194349, -0.057813, 0.128483, 0.128483, 0.09889, 0.09889, 0.088876, 0.088876, 0.117684, 0.117684, 0.117684, 0.131241, 0.11663, 0.069171, 0.108553, 0.108553, 0.108553, 0.108553, 0.108553, 0.108553, 0.10203, 0.113087, 0.113087, 0.094063]"
Cc1ccc(S(=O)(=O)Cc2nc(C)c(C#N)s2)cc1,"[-0.384459, 0.198881, -0.151077, -0.070294, -0.136068, 1.142561, -0.657865, -0.657865, -0.399012, 0.257346, -0.427121, 0.31315, -0.404285, -0.145485, 0.341789, -0.483818, 0.105844, -0.070294, -0.151077, 0.129124, 0.129124, 0.129124, 0.129712, 0.131805, 0.212043, 0.212043, 0.14822, 0.14822, 0.14822, 0.131805, 0.129712]"
Cc1cc(C#N)c(C)n1-c1ccc2c(c1)OCCO2,"[-0.392053, 0.201661, -0.297648, -0.130697, 0.37283, -0.610269, 0.203002, -0.400637, -0.100152, 0.170023, -0.178417, -0.178442, 0.143889, 0.159566, -0.265395, -0.260075, 0.015991, 0.020247, -0.266137, 0.132332, 0.132332, 0.132332, 0.154982, 0.139173, 0.139173, 0.139173, 0.13544, 0.142107, 0.160029, 0.09641, 0.09641, 0.09641, 0.09641]"
Cc1cccc2c1[C@@H](C=Cc1ccncc1)[NH2+]CC2,"[-0.374365, 0.124634, -0.172166, -0.09232, -0.165766, 0.070136, -0.081298, 0.112414, -0.156073, -0.121153, 0.148865, -0.186284, 0.109993, -0.43904, 0.109993, -0.186284, -0.229664, 0.001581, -0.194446, 0.120777, 0.120777, 0.120777, 0.112745, 0.109726, 0.112366, 0.112946, 0.122517, 0.143178, 0.133694, 0.093647, 0.093647, 0.133694, 0.378422, 0.378422, 0.106492, 0.106492, 0.110464, 0.110464]"
O=C(c1ccsc1)N1CCCC1(CO)Cc1ccccc1,"[-0.653035, 0.52612, -0.057854, -0.15042, -0.186415, 0.111151, -0.220994, -0.206768, -0.021423, -0.137484, -0.200285, 0.204777, 0.03688, -0.588345, -0.255062, 0.113706, -0.154764, -0.096015, -0.114145, -0.096015, -0.154764, 0.147771, 0.169256, 0.182377, 0.080764, 0.080764, 0.089886, 0.089886, 0.095898, 0.095898, 0.069076, 0.069076, 0.390715, 0.102167, 0.102167, 0.111075, 0.103434, 0.10643, 0.103434, 0.111075]"
NS(=O)(=O)NC1(Cc2ccccc2)CCCC1,"[-0.835814, 1.414098, -0.688709, -0.688709, -0.648654, 0.318596, -0.260925, 0.11836, -0.152044, -0.099199, -0.116983, -0.099199, -0.152044, -0.206207, -0.115029, -0.115029, -0.206207, 0.417704, 0.417704, 0.350641, 0.093705, 0.093705, 0.111207, 0.105182, 0.10556, 0.105182, 0.111207, 0.086844, 0.086844, 0.068631, 0.068631, 0.068631, 0.068631, 0.086844, 0.086844]"
Nc1c(C(=O)c2ccccc2)sc2sc3c(=O)cc(O)[nH]c3c12,"[-0.585476, 0.324183, -0.27401, 0.424625, -0.597432, -0.025075, -0.121972, -0.092448, -0.091884, -0.092448, -0.121972, 0.079617, -0.041856, 0.126919, -0.221968, 0.470282, -0.71513, -0.484421, 0.519649, -0.529383, -0.338998, 0.222261, -0.153333, 0.359104, 0.359104, 0.114691, 0.113141, 0.111151, 0.113141, 0.114691, 0.186321, 0.48453, 0.364399]"
O=C1NC2C(O)C(O)C(O)C(O)C2c2cc3c(c(O)c21)OCO3,"[-0.71919, 0.586668, -0.435735, 0.09073, 0.139886, -0.604796, 0.108412, -0.602848, 0.123465, -0.629566, 0.177568, -0.593582, -0.122712, 0.102848, -0.282877, 0.204523, -0.004557, 0.250259, -0.501658, -0.249037, -0.252523, 0.219033, -0.260151, 0.343268, 0.065268, 0.0581, 0.417621, 0.065391, 0.453426, 0.058396, 0.43889, 0.051996, 0.419803, 0.091842, 0.141168, 0.463125, 0.093772, 0.093772]"
CCC(C)n1cc(I)c(N)n1,"[-0.317759, -0.137971, 0.1403, -0.386075, 0.154852, -0.093328, -0.196281, -0.058422, 0.365137, -0.715177, -0.538821, 0.103656, 0.103656, 0.103656, 0.082317, 0.082317, 0.070287, 0.120858, 0.120858, 0.120858, 0.157423, 0.358828, 0.358828]"
S(=O)(=O)(N1[C@@H](CCO)OC[C@H]1C(C)C)c1ccc(C)cc1,"[1.162653, -0.633131, -0.647316, -0.402176, 0.310347, -0.266823, 0.146322, -0.646292, -0.353025, 0.031414, 0.077102, 0.074558, -0.368686, -0.364842, -0.137506, -0.068743, -0.149579, 0.202525, -0.389624, -0.147932, -0.059508, 0.058215, 0.101289, 0.10372, 0.047812, 0.049281, 0.439324, 0.093525, 0.069982, 0.056781, 0.041654, 0.104517, 0.11588, 0.104461, 0.106399, 0.108216, 0.113631, 0.131009, 0.13276, 0.127823, 0.134, 0.129699, 0.132468, 0.127814]"
O=C(c1ccccc1)c1nnc(C2CCC[NH2+]C2)o1,"[-0.481663, 0.38316, -0.034756, -0.09706, -0.092058, -0.060328, -0.091832, -0.099353, 0.244802, -0.250299, -0.335065, 0.405118, -0.101543, -0.143241, -0.152731, -0.003482, -0.192439, -0.019979, -0.190332, 0.116612, 0.120292, 0.114085, 0.120292, 0.116612, 0.146646, 0.093079, 0.093079, 0.099347, 0.099347, 0.106894, 0.106894, 0.37541, 0.37541, 0.114542, 0.114542]"
O=C(OCC)[C@@H]1C(=O)C=C(NNc2ccccc2)C[C@H]1C,"[-0.622231, 0.645518, -0.307618, 0.12885, -0.367592, -0.287582, 0.498594, -0.664822, -0.453366, 0.322628, -0.217465, -0.30155, 0.198921, -0.206432, -0.081288, -0.141216, -0.081288, -0.206432, -0.246688, 0.09459, -0.369336, 0.072937, 0.072937, 0.120206, 0.120206, 0.120206, 0.140263, 0.154552, 0.33277, 0.328177, 0.119704, 0.108111, 0.10206, 0.108111, 0.119704, 0.11705, 0.11705, 0.061314, 0.116816, 0.116816, 0.116816]"
Cc1noc(CCC(=O)OCC2C(C)(C)C2(C)C)n1,"[-0.42104, 0.439622, -0.36945, -0.087303, 0.454634, -0.212013, -0.279771, 0.668779, -0.61029, -0.301382, 0.081084, -0.186677, 0.153972, -0.370679, -0.372227, 0.148617, -0.369457, -0.367407, -0.568686, 0.157522, 0.157522, 0.157522, 0.135424, 0.135424, 0.147312, 0.147312, 0.070899, 0.070899, 0.096103, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812]"
O=C1c2c(N(C=[N+](C)C)C)cccc2C(=O)c2c1cccc2,"[-0.450402, 0.416504, -0.113249, 0.161266, -0.059533, 0.185977, 0.066908, -0.251885, -0.247769, -0.236864, -0.142145, -0.043534, -0.083911, -0.027869, 0.425315, -0.514946, -0.05271, -0.044806, -0.082213, -0.064798, -0.066004, -0.08144, 0.157621, 0.1505, 0.126003, 0.128203, 0.140111, 0.134436, 0.136277, 0.132244, 0.136706, 0.141722, 0.159885, 0.134738, 0.129655, 0.121288, 0.127279, 0.127108, 0.12433]"
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]"
COc1cc(Cl)c(C[NH2+]CCC#N)cc1OC,"[-0.13493, -0.186374, 0.17064, -0.28379, 0.099159, -0.115135, -0.00448, -0.051133, -0.178465, -0.001862, -0.225714, 0.398663, -0.556531, -0.231842, 0.156747, -0.222323, -0.127843, 0.104955, 0.104955, 0.104955, 0.156173, 0.130603, 0.130603, 0.339378, 0.339378, 0.130198, 0.130198, 0.180648, 0.180648, 0.147656, 0.104955, 0.104955, 0.104955]"
COC1C(OC2CC2)=CC=NC1NS(C)(=O)=O,"[-0.132142, -0.247865, 0.033773, 0.252915, -0.228977, 0.16663, -0.267168, -0.267168, -0.347474, 0.18189, -0.480024, 0.252793, -0.599951, 1.329842, -0.562516, -0.691128, -0.691128, 0.097246, 0.097246, 0.097246, 0.097058, 0.082475, 0.130047, 0.130047, 0.130047, 0.130047, 0.150308, 0.09184, 0.082877, 0.354382, 0.208945, 0.208945, 0.208945]"
[NH+]1([C@H]([C@@H]2[C@](c3ccccc3)(C)C2)C)CCN(c2c(C)cc(C)cc2)CC1,"[-0.032028, 0.142112, -0.135927, 0.144441, 0.056222, -0.148052, -0.100466, -0.115978, -0.098352, -0.147403, -0.377523, -0.305353, -0.390572, -0.060519, -0.057582, -0.207929, 0.093472, 0.091772, -0.362337, -0.227458, 0.152349, -0.372349, -0.172373, -0.178342, -0.040348, -0.055092, 0.328766, 0.101271, 0.109904, 0.111747, 0.106209, 0.106191, 0.105649, 0.106037, 0.122479, 0.110405, 0.119699, 0.130306, 0.123422, 0.136258, 0.120327, 0.131226, 0.118271, 0.125295, 0.101217, 0.064388, 0.11633, 0.11854, 0.105608, 0.113401, 0.116174, 0.116582, 0.11758, 0.110496, 0.114042, 0.080285, 0.076109, 0.121911, 0.119489]"
O=C1NC2(CC3CCC2N3C(=O)C2CCCO2)Nc2ccccc21,"[-0.716638, 0.586585, -0.472017, 0.361472, -0.301843, 0.127721, -0.186382, -0.174547, 0.028061, -0.226255, 0.483699, -0.633257, 0.083824, -0.172658, -0.14887, 0.073813, -0.359583, -0.467172, 0.259839, -0.219502, -0.050672, -0.150866, -0.070911, -0.180686, 0.352257, 0.118273, 0.118273, 0.08491, 0.092174, 0.092174, 0.102112, 0.102112, 0.100739, 0.086937, 0.094918, 0.094918, 0.08866, 0.08866, 0.058199, 0.058199, 0.328418, 0.136348, 0.111697, 0.109997, 0.106875]"
CC([NH3+])c1cc(Br)cc(Br)c1,"[-0.403222, 0.205985, -0.463403, 0.076154, -0.193223, 0.137057, -0.118936, -0.192725, 0.137057, -0.118936, -0.193223, 0.132632, 0.132632, 0.132632, 0.099452, 0.394977, 0.394977, 0.394977, 0.144708, 0.155722, 0.144708]"
CCc1c(C(=O)OC)nn(-c2ccc(OC)cc2)c(=O)c1C#N,"[-0.323855, -0.126365, 0.14496, -0.015913, 0.583903, -0.558353, -0.245265, -0.12974, -0.180689, 0.07518, 0.088206, -0.134863, -0.202513, 0.273788, -0.234905, -0.130951, -0.21934, -0.120653, 0.468205, -0.590103, -0.136202, 0.340653, -0.466412, 0.112391, 0.112877, 0.11951, 0.125773, 0.114183, 0.118155, 0.116895, 0.126823, 0.141521, 0.142728, 0.115036, 0.104687, 0.106326, 0.137742, 0.146582]"
CSc1nnc(C(C)(C)C)c(=O)n1-n1cccc1,"[-0.349039, 0.027086, 0.252139, -0.338918, -0.163392, 0.050789, 0.235358, -0.385937, -0.385937, -0.385937, 0.465161, -0.52704, -0.071289, 0.120253, -0.130602, -0.1881, -0.1881, -0.130602, 0.157853, 0.157853, 0.157853, 0.113846, 0.113846, 0.113846, 0.113846, 0.113846, 0.113846, 0.113846, 0.113846, 0.113846, 0.158296, 0.13967, 0.13967, 0.158296]"
O=C1C(O)=C(c2ccccc2)C(c2ccc(F)cc2)N1c1nnn[n-]1,"[-0.599221, 0.465433, 0.123191, -0.453912, -0.099319, 0.081956, -0.135523, -0.094709, -0.098241, -0.094709, -0.135523, 0.058497, 0.018517, -0.098225, -0.224289, 0.301665, -0.17114, -0.224289, -0.098225, -0.240023, 0.416142, -0.434262, -0.233668, -0.233668, -0.434262, 0.454806, 0.110472, 0.108795, 0.107324, 0.108795, 0.110472, 0.105049, 0.11771, 0.148337, 0.148337, 0.11771]"
[O-]C(=O)C1=C(O)NC[C@H]2N1C(=O)[C@H]2NC(=O)Cc1ccccc1,"[-0.83528, 0.713205, -0.837599, -0.261544, 0.383652, -0.565249, -0.453983, -0.02163, 0.039218, -0.176079, 0.482156, -0.575631, 0.00664, -0.410869, 0.617809, -0.673687, -0.31877, 0.118987, -0.164722, -0.096544, -0.111368, -0.093224, -0.161594, 0.474382, 0.360468, 0.110473, 0.082935, 0.082647, 0.112858, 0.343462, 0.140118, 0.136916, 0.112966, 0.108809, 0.107396, 0.107099, 0.115577]"
Ic1ccccc1-n1cccc1,"[-0.081927, -0.083582, -0.097088, -0.078383, -0.097088, -0.083582, 0.13751, -0.007557, -0.099062, -0.222912, -0.222912, -0.099062, 0.122714, 0.11852, 0.122714, 0.1392, 0.130923, 0.135324, 0.135324, 0.130923]"
COCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1,"[-0.139235, -0.266452, 0.021325, 0.040243, 0.256543, -0.603764, 0.318052, -0.023612, -0.190255, 0.076057, -0.365171, 0.076057, -0.190255, -0.381614, 0.054089, 0.347839, -0.414099, -0.414099, -0.414099, -0.240065, -0.240065, 0.093779, 0.093779, 0.093779, 0.062373, 0.062373, 0.08101, 0.088926, 0.088926, 0.059222, 0.059222, 0.059222, 0.059222, 0.088926, 0.088926, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.12272, 0.12272, 0.12272, 0.12272]"
Cc1cc(Br)ccc1OC(c1ccccn1)C(C)[NH3+],"[-0.358699, 0.082886, -0.194238, 0.098491, -0.157982, -0.133932, -0.198029, 0.184694, -0.266005, 0.065463, 0.201784, -0.170206, -0.023731, -0.144099, 0.093601, -0.388291, 0.194951, -0.397865, -0.479908, 0.122402, 0.122402, 0.122402, 0.132201, 0.131856, 0.15686, 0.098393, 0.113778, 0.120442, 0.125094, 0.093166, 0.075192, 0.125599, 0.125599, 0.125599, 0.400044, 0.400044, 0.400044]"
COCC([NH2+]C1CCC2(CC[NH2+]CC2)CC1)c1ccnn1C,"[-0.131344, -0.274046, -0.001729, 0.059565, -0.264008, 0.148546, -0.185118, -0.179339, 0.143268, -0.218355, 0.004806, -0.206885, 0.004806, -0.218355, -0.179339, -0.185118, 0.049897, -0.279739, 0.007861, -0.432511, 0.206219, -0.261006, 0.092374, 0.092374, 0.092374, 0.091929, 0.091929, 0.129605, 0.349631, 0.349631, 0.101185, 0.101775, 0.101775, 0.083381, 0.083381, 0.096408, 0.096408, 0.10048, 0.10048, 0.377879, 0.377879, 0.10048, 0.10048, 0.096408, 0.096408, 0.083381, 0.083381, 0.101775, 0.101775, 0.175451, 0.132731, 0.13626, 0.13626, 0.13626]"
CCCOC1(CNS(=O)(=O)N(C)C)CCCCC1,"[-0.324729, -0.106084, 0.063801, -0.348459, 0.279573, -0.056425, -0.53701, 1.277987, -0.642678, -0.642678, -0.249813, -0.214064, -0.214064, -0.216494, -0.109084, -0.123616, -0.109084, -0.216494, 0.100152, 0.100152, 0.100152, 0.073696, 0.073696, 0.052118, 0.052118, 0.077204, 0.077204, 0.339476, 0.116212, 0.116212, 0.116212, 0.116212, 0.116212, 0.116212, 0.088803, 0.088803, 0.066872, 0.066872, 0.061734, 0.061734, 0.066872, 0.066872, 0.088803, 0.088803]"
S(=O)(=O)(Nc1ccc(C2=CCCn3c2c[n+](C)c3C)cc1)C,"[1.335492, -0.673666, -0.669002, -0.574213, 0.262089, -0.197022, -0.121238, 0.040897, -0.016314, -0.11659, -0.141374, -0.018955, -0.043514, 0.075109, -0.154021, 0.060092, -0.237787, 0.317339, -0.443496, -0.119351, -0.205787, -0.570719, 0.389439, 0.133517, 0.112784, 0.120255, 0.113383, 0.100673, 0.097993, 0.116514, 0.188222, 0.156338, 0.135168, 0.136731, 0.170665, 0.170168, 0.172423, 0.11597, 0.119922, 0.22495, 0.218134, 0.218785]"
Cc1cc(C)c2c(c1)cc(C)c1nn(Cc3cscn3)c(=O)n21,"[-0.371532, 0.164911, -0.20735, 0.092899, -0.35919, 0.09538, 0.030737, -0.209174, -0.162889, 0.079125, -0.358702, 0.252607, -0.423172, -0.061244, -0.081959, 0.191483, -0.257833, 0.117753, 0.021678, -0.421581, 0.550154, -0.589315, -0.177034, 0.120215, 0.120215, 0.120215, 0.121729, 0.118988, 0.118988, 0.118988, 0.126082, 0.142515, 0.127584, 0.127584, 0.127584, 0.120338, 0.120338, 0.185161, 0.167722]"
CC(=O)N1CCCC(Cc2nccnc2C(=O)N2CCCC2)C1,"[-0.479334, 0.600641, -0.733015, -0.168694, -0.016099, -0.13689, -0.160077, 0.024734, -0.243383, 0.216773, -0.352114, 0.071733, 0.065793, -0.334882, 0.034322, 0.457179, -0.649312, -0.1377, -0.019362, -0.13354, -0.138732, -0.012552, -0.054803, 0.154665, 0.151356, 0.158197, 0.083603, 0.074223, 0.08128, 0.089125, 0.079176, 0.074537, 0.062713, 0.115537, 0.100646, 0.117343, 0.118686, 0.083016, 0.075654, 0.091323, 0.083293, 0.083081, 0.090817, 0.0835, 0.078151, 0.081188, 0.088206]"
[NH2+]=C(Nc1ccccc1)N[C@@H]1C[C@H]1c1ccccc1,"[-0.679185, 0.621285, -0.430259, 0.237595, -0.199467, -0.074221, -0.12397, -0.074221, -0.199467, -0.439597, 0.099707, -0.294237, -0.085106, 0.086485, -0.154097, -0.096949, -0.114092, -0.096949, -0.154097, 0.408419, 0.408419, 0.345354, 0.135414, 0.1112, 0.111272, 0.1112, 0.135414, 0.38597, 0.094364, 0.131763, 0.131763, 0.118065, 0.112115, 0.105857, 0.106281, 0.105857, 0.112115]"
O=C1C(=O)N(C[NH+]2CC=C(c3cccs3)CC2)c2c(F)cccc21,"[-0.419352, 0.358956, 0.42296, -0.470347, -0.158506, 0.038761, -0.039091, -0.036329, -0.175127, 0.062802, -0.015582, -0.17609, -0.117931, -0.197585, 0.044121, -0.190453, -0.033961, 0.048271, 0.210702, -0.134074, -0.152961, -0.085552, -0.054405, -0.116855, 0.157761, 0.149404, 0.313319, 0.133289, 0.145002, 0.134962, 0.133537, 0.130801, 0.161442, 0.119645, 0.116284, 0.108811, 0.143967, 0.166728, 0.131199, 0.141479]"
S([O-])(=O)(=O)ON1C(=O)C2N(C(=O)OC(C)(C)C)CCC12,"[1.405142, -0.71108, -0.745594, -0.727446, -0.297842, -0.113418, 0.486558, -0.480037, -0.047403, -0.213386, 0.695517, -0.669395, -0.350967, 0.455427, -0.423144, -0.433422, -0.43563, -0.008055, -0.181626, 0.062586, 0.127595, 0.125626, 0.124063, 0.124266, 0.126331, 0.133228, 0.123237, 0.125523, 0.129523, 0.121535, 0.093688, 0.073952, 0.111463, 0.104369, 0.088817]"
Clc1c2c(cc(Cl)c1)N[C@@H](C([O-])=O)C[C@@H]2NC(=O)C,"[-0.114477, 0.151851, -0.154704, 0.256366, -0.300205, 0.193286, -0.142341, -0.304998, -0.386686, 0.047337, 0.683355, -0.811443, -0.801361, -0.232319, 0.157816, -0.44987, 0.666001, -0.745994, -0.487676, 0.152376, 0.149121, 0.306636, 0.0724, 0.106684, 0.102089, 0.06808, 0.340688, 0.162484, 0.158923, 0.156582]"
CCC(C)(C[NH3+])N(C)S(=O)(=O)c1cn(C)cn1,"[-0.327468, -0.159164, 0.254185, -0.431524, -0.042413, -0.428733, -0.335487, -0.22345, 1.16114, -0.650185, -0.650185, -0.072259, -0.066065, 0.110977, -0.246116, 0.123474, -0.469359, 0.111412, 0.111412, 0.111412, 0.087795, 0.087795, 0.135874, 0.135874, 0.135874, 0.114779, 0.114779, 0.395589, 0.395589, 0.395589, 0.117254, 0.117254, 0.117254, 0.190747, 0.137277, 0.137277, 0.137277, 0.164518]"
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]"
COc1cc(C(=O)NCC(O)C2CCCC2)sc1Br,"[-0.126993, -0.219635, 0.212899, -0.241863, -0.097595, 0.567192, -0.65927, -0.38023, -0.031694, 0.19513, -0.647483, -0.044297, -0.151919, -0.112871, -0.112871, -0.151919, 0.087603, -0.143346, -0.039738, 0.111528, 0.111528, 0.111528, 0.173142, 0.352136, 0.092513, 0.092513, 0.036383, 0.421028, 0.061276, 0.071435, 0.071435, 0.062396, 0.062396, 0.062396, 0.062396, 0.071435, 0.071435]"
C[NH+](C)CCCNc1nc(=O)c(C(C)(C)C)n[nH]1,"[-0.247711, 0.080806, -0.247711, -0.040884, -0.174341, 0.029577, -0.388877, 0.544717, -0.679129, 0.538364, -0.662867, 0.038792, 0.237102, -0.384434, -0.384434, -0.384434, -0.167089, -0.229283, 0.143779, 0.143779, 0.143779, 0.335711, 0.143779, 0.143779, 0.143779, 0.112057, 0.112057, 0.106527, 0.106527, 0.085181, 0.085181, 0.359173, 0.111098, 0.111098, 0.111098, 0.111098, 0.111098, 0.111098, 0.111098, 0.111098, 0.111098, 0.356861]"
C[NH+]1CCC([NH+]2CC(F)C(OCc3nc4ccccc4o3)C2)CC1,"[-0.253504, 0.036524, -0.03665, -0.231779, 0.115957, 0.004484, -0.144227, 0.183431, -0.207124, 0.111306, -0.278331, -0.055772, 0.400574, -0.504612, 0.133928, -0.15169, -0.109972, -0.086108, -0.191446, 0.179326, -0.225067, -0.117656, -0.231779, -0.03665, 0.143564, 0.143564, 0.143564, 0.342269, 0.12453, 0.12453, 0.129448, 0.129448, 0.089001, 0.329012, 0.151432, 0.151432, 0.076908, 0.077458, 0.120274, 0.120274, 0.133081, 0.115322, 0.115538, 0.146606, 0.140812, 0.140812, 0.129448, 0.129448, 0.12453, 0.12453]"
COc1ccc(NC(c2cccnc2)S(=O)(=O)[O-])cc1,"[-0.125524, -0.267403, 0.232102, -0.215526, -0.179739, 0.20458, -0.412163, -0.040539, 0.012493, -0.064112, -0.133962, 0.101934, -0.420691, 0.058505, 1.261635, -0.757046, -0.757046, -0.75215, -0.179739, -0.215526, 0.103116, 0.103116, 0.103116, 0.129058, 0.122251, 0.285553, 0.109269, 0.118088, 0.129602, 0.093576, 0.101864, 0.122251, 0.129058]"
s1c2[nH]c(O)c(-c3sccc3)c(=O)c2c(C)c1,"[0.0457, 0.161367, -0.35052, 0.48133, -0.513623, -0.298956, 0.042837, 0.027394, -0.196492, -0.126377, -0.18551, 0.42071, -0.655799, -0.208302, 0.159384, -0.351966, -0.287245, 0.391705, 0.481916, 0.161421, 0.131265, 0.135935, 0.118991, 0.118991, 0.118991, 0.17685]"
COC(=O)C1(C)Cc2cccn2-c2ccccc2O1,"[-0.129767, -0.229365, 0.563841, -0.579622, 0.230237, -0.428794, -0.274559, 0.139012, -0.269579, -0.213385, -0.123636, -0.007474, 0.052457, -0.166286, -0.11479, -0.09198, -0.202508, 0.196946, -0.293686, 0.116246, 0.116246, 0.116246, 0.141422, 0.141422, 0.141422, 0.130218, 0.130218, 0.139709, 0.136221, 0.136982, 0.133234, 0.113745, 0.112965, 0.136642]"
Cc1c2c(c(C)n1C(=O)OC(C)(C)C)SCS2,"[-0.379808, 0.159282, -0.126727, -0.128356, 0.162773, -0.374436, -0.208055, 0.713938, -0.596303, -0.324034, 0.455835, -0.43991, -0.438368, -0.426595, -0.035084, -0.158483, -0.035934, 0.12944, 0.1236, 0.124391, 0.123644, 0.122971, 0.130524, 0.122312, 0.134388, 0.129315, 0.134248, 0.129593, 0.122006, 0.127424, 0.127683, 0.12711, 0.13606, 0.135557]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1(C)C)c1ccc(C)cc1,"[1.178523, -0.634997, -0.634997, -0.430905, -0.140989, 0.496576, -0.608455, -0.196069, 0.266793, -0.227521, -0.044562, -0.159839, -0.067504, -0.447561, 0.426909, -0.444456, -0.444456, -0.134516, -0.064812, -0.153846, 0.197801, -0.388514, -0.153846, -0.064812, 0.343393, 0.137001, 0.111694, 0.110468, 0.109796, 0.350227, 0.135242, 0.135242, 0.135242, 0.135242, 0.135242, 0.135242, 0.125575, 0.131439, 0.129333, 0.129333, 0.129333, 0.131439, 0.125575]"
COc1ccc2c(c1)CCCC2(C#N)[NH2+]CC(F)(F)F,"[-0.131247, -0.23119, 0.286786, -0.212001, -0.10631, -0.103642, 0.13228, -0.297705, -0.172017, -0.107405, -0.230657, 0.214155, 0.257091, -0.409751, -0.227732, -0.242239, 0.783688, -0.24499, -0.24499, -0.24499, 0.11, 0.11, 0.11, 0.140346, 0.138381, 0.140707, 0.10049, 0.10049, 0.089355, 0.089355, 0.143079, 0.143079, 0.36153, 0.36153, 0.197262, 0.197262]"
[NH3+]CCCCC1=C(c2ccncc2)N=C2C=CC=CC12,"[-0.443806, 0.059012, -0.170011, -0.127574, -0.165342, 0.019343, 0.092632, 0.105153, -0.181348, 0.11543, -0.437196, 0.11543, -0.181348, -0.51813, 0.284659, -0.203296, -0.035207, -0.140855, -0.067689, -0.104044, 0.394208, 0.394208, 0.394208, 0.082394, 0.082394, 0.089, 0.089, 0.082637, 0.082637, 0.092916, 0.092916, 0.132837, 0.09495, 0.09495, 0.132837, 0.129771, 0.113809, 0.115296, 0.10892, 0.184303]"
COCCCC(=O)NCSc1nc2cc(C)ccc2[nH]1,"[-0.133582, -0.318682, 0.067817, -0.141074, -0.273963, 0.612621, -0.667033, -0.396499, 0.034235, -0.130803, 0.322937, -0.591759, 0.152312, -0.246627, 0.145619, -0.370776, -0.176703, -0.185164, 0.137717, -0.330967, 0.092081, 0.092081, 0.092081, 0.057203, 0.057203, 0.08118, 0.08118, 0.126083, 0.126083, 0.371697, 0.106174, 0.106174, 0.125175, 0.116194, 0.116194, 0.116194, 0.11271, 0.129235, 0.385449]"
C=CC[C@]1(O)C(=O)N(Cc2ccc(OC)cc2)c2ccccc21,"[-0.352525, -0.014937, -0.207776, 0.22638, -0.604173, 0.443457, -0.601094, -0.153566, -0.046919, 0.035997, -0.117543, -0.225624, 0.261105, -0.252975, -0.12972, -0.225624, -0.117543, 0.146498, -0.187447, -0.073967, -0.128988, -0.094808, -0.090437, 0.140926, 0.140926, 0.09489, 0.108068, 0.108068, 0.447877, 0.101918, 0.101918, 0.113979, 0.130782, 0.106162, 0.106162, 0.106162, 0.130782, 0.113979, 0.120172, 0.112967, 0.110539, 0.11595]"
Nc1oc2c(c1-c1nc3c(s1)CCCC3)C(=O)CCC2,"[-0.637168, 0.444888, -0.223083, 0.25366, -0.205228, -0.235667, 0.205252, -0.48637, 0.159233, -0.075786, -0.029298, -0.134835, -0.118127, -0.117528, -0.173123, 0.502269, -0.574502, -0.261915, -0.094221, -0.218272, 0.37536, 0.37536, 0.084567, 0.084567, 0.073926, 0.073926, 0.072507, 0.072507, 0.086749, 0.086749, 0.116233, 0.116233, 0.083626, 0.083626, 0.116944, 0.116944]"
Cc1cc(C)c(C)c(NS(=O)(=O)CC[NH3+])c1C,"[-0.364449, 0.098215, -0.229896, 0.098215, -0.364449, 0.0177, -0.360278, 0.102111, -0.553341, 1.257803, -0.658, -0.658, -0.372676, 0.080056, -0.437103, 0.0177, -0.360278, 0.117306, 0.117306, 0.117306, 0.110114, 0.117306, 0.117306, 0.117306, 0.118462, 0.118462, 0.118462, 0.369792, 0.183896, 0.183896, 0.108774, 0.108774, 0.402272, 0.402272, 0.402272, 0.118462, 0.118462, 0.118462]"
CC[C@H](OC(=O)CCC(=O)[O-])[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.318574, -0.141529, 0.146286, -0.279944, 0.661081, -0.643993, -0.26648, -0.256271, 0.752304, -0.863416, -0.817101, 0.08976, -0.208638, 0.044799, -0.190258, 0.044799, -0.190258, 0.044799, -0.190258, -0.208638, -0.208638, 0.102351, 0.102351, 0.102351, 0.07945, 0.07945, 0.043608, 0.120586, 0.120586, 0.116025, 0.116025, 0.076336, 0.076336, 0.04595, 0.070253, 0.070253, 0.04595, 0.070253, 0.070253, 0.04595, 0.070253, 0.070253, 0.076336, 0.076336, 0.076336, 0.076336]"
Cn1c(=O)c2c([nH+]c3n2CC(=O)N3c2ccc(F)cc2F)n(C)c1=O,"[-0.207449, -0.168358, 0.501495, -0.573926, -0.136128, 0.280631, -0.320415, 0.413749, -0.003082, -0.194147, 0.553179, -0.477613, -0.19371, 0.036817, -0.113428, -0.23239, 0.338421, -0.153733, -0.344376, 0.262536, -0.128965, -0.109228, -0.220926, 0.593969, -0.613891, 0.131002, 0.131002, 0.131002, 0.41739, 0.212872, 0.212872, 0.167972, 0.166713, 0.204041, 0.145368, 0.145368, 0.145368]"
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]"
CS(=O)(=O)Nc1nccc(OC2CC2)c1Br,"[-0.568896, 1.359403, -0.671917, -0.671917, -0.553119, 0.391481, -0.455317, 0.137014, -0.307595, 0.291754, -0.249153, 0.161907, -0.264806, -0.264806, -0.169878, -0.056086, 0.221649, 0.221649, 0.221649, 0.362741, 0.105078, 0.146845, 0.08994, 0.130594, 0.130594, 0.130594, 0.130594]"
C[NH+](C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=O)cc21,"[-0.252273, 0.101636, -0.241506, -0.198904, 0.526182, -0.61106, -0.214589, 0.106924, -0.165808, -0.093146, -0.092599, -0.146391, 0.047904, -0.153284, -0.15733, 0.013685, -0.124287, -0.20582, 0.267739, -0.463592, 0.761585, -0.780687, -0.735242, -0.281708, 0.139511, 0.148124, 0.148124, 0.148124, 0.33399, 0.148124, 0.148124, 0.148124, 0.159085, 0.159085, 0.132124, 0.114604, 0.112697, 0.118735, 0.094551, 0.094551, 0.094551, 0.094551, 0.118114, 0.122725, 0.367297, 0.393137, 0.393137, 0.161379]"
CC(C)C([NH3+])(CC(=O)[O-])c1ccc(Br)s1,"[-0.374943, 0.045724, -0.362898, 0.261224, -0.499768, -0.37621, 0.731312, -0.826001, -0.772427, -0.066691, -0.145241, -0.157174, 0.001903, -0.057821, 0.07803, 0.12008, 0.116804, 0.119998, 0.073472, 0.112732, 0.119869, 0.104114, 0.395145, 0.383483, 0.371459, 0.158759, 0.130789, 0.160126, 0.154152]"
COc1c(C)c(OCC=C(C)CO)cc(CO)c1CO,"[-0.12567, -0.279576, 0.166673, -0.052139, -0.341821, 0.22559, -0.23963, 0.087165, -0.250326, 0.100734, -0.362628, 0.095046, -0.625934, -0.303091, 0.038614, 0.090353, -0.6297, -0.137236, 0.105774, -0.630151, 0.102028, 0.102028, 0.102028, 0.118452, 0.118452, 0.118452, 0.074223, 0.074223, 0.11305, 0.119271, 0.119271, 0.119271, 0.060598, 0.060598, 0.430757, 0.127631, 0.072968, 0.072968, 0.415905, 0.065937, 0.065937, 0.413904]"
Cc1sc2c(=O)n(-c3ccccc3)cnc2c1C(N)=O,"[-0.383317, 0.132748, 0.100966, -0.232052, 0.516322, -0.621803, -0.118544, 0.1657, -0.175374, -0.080846, -0.103, -0.080846, -0.175374, 0.223731, -0.445605, 0.238437, -0.213354, 0.662754, -0.684508, -0.72409, 0.149107, 0.149107, 0.149107, 0.139797, 0.116398, 0.113159, 0.116398, 0.139797, 0.137989, 0.393598, 0.393598]"
O(c1c([C]2[N]C(C)(C)C(C)(C)N2O)ccc(OC)c1)C,"[-0.210311, 0.264543, -0.163056, 0.322023, -0.58022, 0.288925, -0.394132, -0.394132, 0.214082, -0.397512, -0.397512, -0.088046, -0.471068, -0.057495, -0.275172, 0.30143, -0.236788, -0.126391, -0.365676, -0.130631, 0.119828, 0.119828, 0.119828, 0.119828, 0.119828, 0.119828, 0.118145, 0.118145, 0.118145, 0.118145, 0.118145, 0.118145, 0.421699, 0.118389, 0.13299, 0.106613, 0.106613, 0.106613, 0.150097, 0.108765, 0.108765, 0.108765]"
CC1CN(C(=O)CCn2c(C(F)F)cc3cccnc23)CC(C)O1,"[-0.398656, 0.227971, -0.117763, -0.15797, 0.546451, -0.653572, -0.297715, -0.00849, -0.080437, 0.011031, 0.40864, -0.225361, -0.234245, -0.262666, -0.013617, -0.067234, -0.182348, 0.104031, -0.464189, 0.267905, -0.105316, 0.224187, -0.398155, -0.385552, 0.123482, 0.123482, 0.123482, 0.041325, 0.102437, 0.102437, 0.135777, 0.135777, 0.095843, 0.095843, 0.073504, 0.155401, 0.12583, 0.123806, 0.087996, 0.102437, 0.102437, 0.041325, 0.123482, 0.123482, 0.123482]"
c1ccc(Cc2nnc3sc(C4COCCO4)nn23)cc1,"[-0.109996, -0.089983, -0.155743, 0.110539, -0.248371, 0.293202, -0.367058, -0.375366, 0.193304, 0.082321, 0.116411, 0.116075, -0.007167, -0.316018, 0.028113, 0.027426, -0.307908, -0.205885, 0.053867, -0.155743, -0.089983, 0.108168, 0.107421, 0.107097, 0.138035, 0.138035, 0.109416, 0.093285, 0.093285, 0.073845, 0.073845, 0.075507, 0.075507, 0.107097, 0.107421]"
C[NH+]1CCC(O)(c2ccco2)C(C(O)c2ccco2)C1,"[-0.239111, 0.025231, -0.021339, -0.257141, 0.273133, -0.604562, 0.109066, -0.221501, -0.20554, 0.017044, -0.167257, -0.127142, 0.179463, -0.624899, 0.136324, -0.225773, -0.203763, 0.015664, -0.180465, -0.0503, 0.14272, 0.14272, 0.14272, 0.344291, 0.11433, 0.11433, 0.123234, 0.123234, 0.446213, 0.150658, 0.144688, 0.122735, 0.107528, 0.060385, 0.449853, 0.153394, 0.145747, 0.127933, 0.108078, 0.108078]"
CNS(=O)(=O)CC(=O)NCC(C)(c1ccccc1)c1ccccc1,"[-0.15481, -0.505628, 1.282296, -0.669107, -0.669107, -0.488693, 0.632902, -0.678059, -0.378052, -0.027183, 0.084661, -0.382694, 0.052742, -0.144706, -0.094406, -0.11392, -0.094406, -0.144706, 0.052742, -0.144706, -0.094406, -0.11392, -0.094406, -0.144706, 0.105643, 0.105643, 0.105643, 0.365755, 0.216652, 0.216652, 0.328372, 0.083474, 0.083474, 0.1179, 0.1179, 0.1179, 0.108466, 0.105379, 0.105945, 0.105379, 0.108466, 0.108466, 0.105379, 0.105945, 0.105379, 0.108466]"
O=c1cc(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c12,"[-0.663337, 0.490363, -0.386695, 0.329752, -0.317431, 0.367044, -0.518513, -0.436812, 0.403772, -0.542067, -0.436812, 0.367044, -0.518513, -0.203017, 0.301971, -0.400664, 0.40673, -0.542732, -0.439962, 0.391161, -0.528356, -0.293348, 0.163775, 0.441112, 0.166258, 0.467706, 0.166258, 0.441112, 0.172802, 0.483159, 0.189069, 0.479169]"
CCCOc1cc(OC)cc2c1CC[NH2+]C2C#CC(=O)[O-],"[-0.323775, -0.106896, 0.063857, -0.229869, 0.248645, -0.385939, 0.299513, -0.242637, -0.127352, -0.314159, 0.03933, -0.089845, -0.174049, 0.00141, -0.209195, 0.137692, -0.054486, -0.232637, 0.783422, -0.799415, -0.805315, 0.102254, 0.098823, 0.100019, 0.076341, 0.078935, 0.06898, 0.071382, 0.141215, 0.112445, 0.105768, 0.106164, 0.131284, 0.109117, 0.097531, 0.111723, 0.115084, 0.375157, 0.363387, 0.156094]"
Cn1c(=O)c2c([nH+]c(SCC#N)n2CC#N)n(C)c1=O,"[-0.208154, -0.166239, 0.497587, -0.545756, -0.138175, 0.299516, -0.288267, 0.247145, 0.030082, -0.232207, 0.387532, -0.489759, 0.054174, -0.108921, 0.330626, -0.447114, -0.108159, -0.229176, 0.600355, -0.59625, 0.134399, 0.134399, 0.134399, 0.409428, 0.219988, 0.219988, 0.203307, 0.203307, 0.150647, 0.150647, 0.150647]"
Nc1nc(N)c(CCCCc2ccccc2)c(N)n1,"[-0.732598, 0.631826, -0.73615, 0.464355, -0.675239, -0.276865, -0.128028, -0.125881, -0.117136, -0.174121, 0.106776, -0.165835, -0.099807, -0.125986, -0.099807, -0.165835, 0.464355, -0.675239, -0.73615, 0.372379, 0.372379, 0.368199, 0.368199, 0.084513, 0.084513, 0.069857, 0.069857, 0.070945, 0.070945, 0.083714, 0.083714, 0.10989, 0.10313, 0.105714, 0.10313, 0.10989, 0.368199, 0.368199]"
N#Cc1c(N)ncc2c3ccccc3n(CCCN3CCOCC3)c12,"[-0.564313, 0.350016, -0.237242, 0.460854, -0.64256, -0.540531, 0.136248, -0.133966, -0.018597, -0.12799, -0.129809, -0.096824, -0.192999, 0.125699, -0.059417, -0.009039, -0.171829, -0.033556, -0.248928, -0.075361, 0.052088, -0.367611, 0.052088, -0.075361, 0.156569, 0.378205, 0.378205, 0.107494, 0.116691, 0.10673, 0.106389, 0.118417, 0.086276, 0.086276, 0.089671, 0.089671, 0.07083, 0.07083, 0.080306, 0.080306, 0.066366, 0.066366, 0.066366, 0.066366, 0.080306, 0.080306]"
COc1ccccc1C(O)C(C)C(=O)c1ccccc1,"[-0.134159, -0.218496, 0.224822, -0.244802, -0.070213, -0.144594, -0.108402, -0.085268, 0.223968, -0.62974, -0.111798, -0.335104, 0.460783, -0.558295, -0.054552, -0.098587, -0.095264, -0.070249, -0.095264, -0.098587, 0.10567, 0.10567, 0.10567, 0.127647, 0.109295, 0.107232, 0.107914, 0.031099, 0.434039, 0.087174, 0.116019, 0.116019, 0.116019, 0.116413, 0.114358, 0.112797, 0.114358, 0.116413]"
Cc1ccc(SC=C(O)N2CCOCC2)cc1,"[-0.374806, 0.141956, -0.155355, -0.142601, 0.051769, -0.112018, -0.463141, 0.440227, -0.537613, -0.203286, -0.056146, 0.050735, -0.361003, 0.050735, -0.056146, -0.142601, -0.155355, 0.116159, 0.116159, 0.116159, 0.112382, 0.110394, 0.144585, 0.470055, 0.080863, 0.080863, 0.073132, 0.073132, 0.073132, 0.073132, 0.080863, 0.080863, 0.110394, 0.112382]"
Nc1cccc(I)c1C(=O)[O-],"[-0.688018, 0.296758, -0.226911, -0.062284, -0.19097, 0.064642, -0.11657, -0.226764, 0.713006, -0.80719, -0.810803, 0.348689, 0.348689, 0.12732, 0.111589, 0.118819]"
CC1CC2=C(CCC3c4ccccc4CCN23)C(=O)O1,"[-0.398298, 0.274113, -0.28976, 0.228384, -0.280808, -0.10944, -0.185218, 0.104733, -0.012388, -0.138208, -0.106677, -0.102745, -0.155114, 0.066289, -0.192869, -0.03231, -0.084734, 0.583528, -0.728789, -0.384464, 0.125261, 0.125261, 0.125261, 0.046264, 0.132402, 0.132402, 0.083058, 0.083058, 0.098958, 0.098958, 0.066446, 0.105268, 0.107897, 0.108154, 0.112289, 0.107296, 0.107296, 0.089625, 0.089625]"
COc1ccc(N2CCC(Nc3cnoc3C)CC2)cc1,"[-0.123368, -0.26484, 0.241996, -0.221599, -0.168777, 0.143254, -0.243128, -0.020564, -0.212824, 0.164873, -0.458865, 0.046585, -0.035637, -0.330097, -0.092426, 0.188094, -0.392622, -0.212824, -0.020564, -0.168777, -0.221599, 0.103231, 0.103231, 0.103231, 0.13057, 0.119087, 0.06949, 0.06949, 0.090154, 0.090154, 0.058267, 0.298267, 0.171225, 0.142791, 0.142791, 0.142791, 0.090154, 0.090154, 0.06949, 0.06949, 0.119087, 0.13057]"
O=C1c2c(O)ccc(O)c2C(=O)C2=C1c1c(O)cc(C)cc1C[C@H]2O,"[-0.513094, 0.424384, -0.179508, 0.345391, -0.499397, -0.183036, -0.146988, 0.334621, -0.505972, -0.193224, 0.399747, -0.45001, -0.103691, -0.011383, -0.134588, 0.310285, -0.546638, -0.301651, 0.212022, -0.376405, -0.251956, 0.116365, -0.235872, 0.249583, -0.646055, 0.440364, 0.16222, 0.16222, 0.440364, 0.387141, 0.140358, 0.124541, 0.124541, 0.124541, 0.122376, 0.110257, 0.110257, 0.051276, 0.386616]"
OCCn1cnc(-c2cccc(Br)c2)c1,"[-0.632564, 0.105519, -0.079467, 0.053179, 0.088125, -0.536517, 0.116548, 0.070602, -0.134122, -0.068617, -0.16629, 0.122179, -0.153187, -0.196261, -0.160272, 0.445506, 0.055272, 0.061192, 0.104493, 0.10548, 0.145799, 0.100882, 0.118593, 0.130943, 0.137346, 0.165638]"
N#Cc1nc2cc3c(cc2n1C1CC[NH2+]C1)OCCO3,"[-0.420643, 0.254078, 0.235403, -0.49946, 0.168235, -0.25424, 0.154746, 0.178624, -0.287818, 0.097709, -0.097746, 0.12584, -0.210423, -0.001658, -0.187968, -0.077879, -0.243846, 0.020042, 0.014928, -0.257755, 0.165281, 0.152889, 0.106192, 0.116228, 0.116228, 0.115442, 0.115442, 0.366466, 0.366466, 0.138504, 0.138504, 0.098047, 0.098047, 0.098047, 0.098047]"
OC1(c2cncnc2)CC[NH+](Cc2ccccc2)CC1,"[-0.640561, 0.336875, -0.075984, 0.123426, -0.430808, 0.265022, -0.430808, 0.123426, -0.257176, -0.026325, -0.008374, -0.105085, 0.060054, -0.147524, -0.09323, -0.097929, -0.09323, -0.147524, -0.026325, -0.257176, 0.450573, 0.114417, 0.096957, 0.114417, 0.125669, 0.125669, 0.117508, 0.117508, 0.32597, 0.134234, 0.134234, 0.127112, 0.110743, 0.110038, 0.110743, 0.127112, 0.117508, 0.117508, 0.125669, 0.125669]"
COc1cc(OC)n2nc(S(=O)(=O)Cc3ccccc3)nc2n1,"[-0.140843, -0.210845, 0.504874, -0.456228, 0.419213, -0.177809, -0.13809, 0.00804, -0.312613, 0.165957, 1.121316, -0.621825, -0.621825, -0.365937, 0.115275, -0.144322, -0.092576, -0.092595, -0.092576, -0.144322, -0.544102, 0.490528, -0.588295, 0.125685, 0.125685, 0.125685, 0.198358, 0.131322, 0.131322, 0.131322, 0.188073, 0.188073, 0.120565, 0.111968, 0.109006, 0.111968, 0.120565]"
CC1CCCN(S(=O)(=O)N2CC=C(c3ccccc3)CC2)C1,"[-0.364737, 0.067285, -0.16453, -0.140376, -0.012702, -0.306529, 1.206015, -0.647579, -0.647579, -0.30453, 0.011617, -0.188181, 0.050005, 0.059378, -0.146665, -0.096523, -0.109393, -0.096523, -0.146665, -0.175718, -0.00661, -0.044243, 0.108161, 0.108161, 0.108161, 0.057062, 0.079238, 0.079238, 0.085381, 0.085381, 0.072927, 0.072927, 0.084765, 0.084765, 0.122453, 0.106756, 0.107323, 0.10309, 0.107323, 0.106756, 0.101197, 0.101197, 0.081284, 0.081284, 0.079976, 0.079976]"
S([O-])(=O)(=O)c1c(O)c(C([O-])=O)cc2c1cccc2,"[1.336792, -0.796524, -0.781633, -0.797426, -0.31615, 0.353703, -0.521469, -0.191086, 0.69704, -0.745981, -0.792649, -0.07302, 0.039763, 0.09501, -0.157484, -0.071542, -0.116704, -0.126396, 0.397389, 0.118901, 0.103713, 0.114038, 0.113602, 0.118113]"
COc1ccc(CC2=Nc3cc[nH]c(=O)c3C2=O)cc1,"[-0.131586, -0.250023, 0.262596, -0.226438, -0.121405, 0.082357, -0.235564, 0.253989, -0.449027, 0.298201, -0.260203, 0.188641, -0.302314, 0.577666, -0.687922, -0.358304, 0.414296, -0.483853, -0.121405, -0.226438, 0.106764, 0.106764, 0.106764, 0.131063, 0.1132, 0.12491, 0.12491, 0.164833, 0.154034, 0.399226, 0.1132, 0.131063]"
Brc1ccc(/N=N/C=C2\N[C@@H]3[C@@H](NC2=O)CCCC3)cc1,"[-0.150197, 0.107194, -0.132327, -0.143673, 0.172113, -0.306614, -0.08572, -0.170347, 0.126532, -0.313454, 0.10494, 0.116394, -0.411745, 0.533274, -0.675066, -0.18152, -0.121213, -0.123908, -0.176395, -0.143673, -0.132327, 0.135863, 0.12575, 0.097415, 0.32078, 0.0624, 0.060493, 0.376062, 0.091592, 0.091592, 0.074851, 0.074851, 0.074851, 0.074851, 0.09238, 0.09238, 0.12575, 0.135863]"
Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,"[-0.384606, 0.235773, -0.399286, -0.148094, 0.166005, -0.161362, -0.191433, 0.16368, -0.140538, 0.107203, -0.197601, 0.270524, -0.199462, 0.074413, 0.32297, -0.485523, -0.152804, 0.074413, 0.32297, -0.485523, -0.199462, -0.174346, 0.131739, 0.131739, 0.131739, 0.364873, 0.142829, 0.152111, 0.175126, 0.176807, 0.175126]"
O=C(c1ccccc1Cl)n1ncc(=O)[nH]c1=O,"[-0.482924, 0.540804, -0.131635, -0.07305, -0.096305, -0.046909, -0.15602, 0.137331, -0.104676, -0.129, -0.126128, -0.080606, 0.591859, -0.582114, -0.45655, 0.664265, -0.603109, 0.135932, 0.124412, 0.126408, 0.150539, 0.177969, 0.419507]"
CCC(C)n1nc(NC(C)=O)c2cc3cc(C)ccc3nc12,"[-0.319635, -0.131882, 0.155848, -0.385882, 0.036698, -0.413185, 0.291908, -0.455685, 0.691052, -0.500484, -0.712536, -0.137132, -0.078554, 0.021783, -0.210178, 0.15632, -0.376896, -0.126372, -0.174442, 0.210617, -0.445481, 0.268055, 0.102796, 0.102796, 0.102796, 0.073325, 0.073325, 0.068847, 0.119412, 0.119412, 0.119412, 0.391264, 0.165288, 0.165288, 0.165288, 0.139063, 0.122701, 0.121138, 0.121138, 0.121138, 0.121088, 0.120548]"
CNc1ccc(C(=O)[O-])cc1I,"[-0.163886, -0.348921, 0.217564, -0.136625, -0.090144, -0.108211, 0.695513, -0.83749, -0.834617, -0.090144, -0.136625, -0.101531, 0.099824, 0.099824, 0.099824, 0.297801, 0.117934, 0.109954, 0.109954]"
Cc1oncc1C(=O)N1CC2CN(S(C)(=O)=O)CC(C1)O2,"[-0.418372, 0.309604, -0.078825, -0.300395, 0.035462, -0.236836, 0.542513, -0.676843, -0.169026, -0.071474, 0.148979, -0.060554, -0.34859, 1.269487, -0.561771, -0.667382, -0.667382, -0.060554, 0.148979, -0.071474, -0.286979, 0.15734, 0.15734, 0.15734, 0.181781, 0.103479, 0.103479, 0.063845, 0.096545, 0.096545, 0.213283, 0.213283, 0.213283, 0.096545, 0.096545, 0.063845, 0.103479, 0.103479]"
CC1(C(=O)n2nnc3ccccc23)CC2C=CC1C2,"[-0.380528, 0.047769, 0.509461, -0.508123, -0.032337, -0.109578, -0.266329, 0.116117, -0.129575, -0.093334, -0.065045, -0.159841, 0.097749, -0.215569, 0.03918, -0.147382, -0.166606, -0.013187, -0.19197, 0.129083, 0.129083, 0.129083, 0.140237, 0.118134, 0.124136, 0.131483, 0.092393, 0.092393, 0.075436, 0.122196, 0.119873, 0.083828, 0.090884, 0.090884]"
CCC1(CO)CCCN(c2cc(C)c(C(=O)[O-])c(C)n2)C1,"[-0.32662, -0.130607, 0.078063, 0.072895, -0.611266, -0.17083, -0.13695, -0.018149, -0.167161, 0.342719, -0.33165, 0.213607, -0.376195, -0.277971, 0.737166, -0.827716, -0.829708, 0.316974, -0.400022, -0.531863, -0.069325, 0.111659, 0.111659, 0.111659, 0.075642, 0.075642, 0.057784, 0.057784, 0.385666, 0.076221, 0.076221, 0.078758, 0.078758, 0.057419, 0.057419, 0.131268, 0.127235, 0.127235, 0.127235, 0.127958, 0.127958, 0.127958, 0.067736, 0.067736]"
O=C(NC(c1nnn(C2C=CCCC2)n1)C1CC1)c1ccccc1,"[-0.669287, 0.558747, -0.41619, 0.096775, 0.268816, -0.32391, -0.14808, 0.245595, 0.1118, -0.209103, -0.070318, -0.124314, -0.109982, -0.180219, -0.381013, -0.057255, -0.231506, -0.231506, -0.046037, -0.116283, -0.093312, -0.090663, -0.093312, -0.116283, 0.347795, 0.099165, 0.102364, 0.11758, 0.101635, 0.085508, 0.085508, 0.078643, 0.078643, 0.090172, 0.090172, 0.101919, 0.117424, 0.117424, 0.117424, 0.117424, 0.119181, 0.11378, 0.112122, 0.11378, 0.119181]"
COc1c(N)c(C)c(Cl)c(C)c1C(=O)c1ccc(N)cc1,"[-0.125322, -0.25911, 0.1003, 0.141289, -0.70037, 0.009316, -0.355988, 0.024572, -0.11702, 0.062832, -0.366055, -0.175695, 0.441389, -0.60502, -0.118694, -0.059461, -0.244449, 0.347137, -0.649613, -0.244449, -0.059461, 0.09992, 0.09992, 0.09992, 0.346274, 0.346274, 0.122797, 0.122797, 0.122797, 0.120363, 0.120363, 0.120363, 0.106165, 0.132972, 0.376906, 0.376906, 0.132972, 0.106165]"
CC1CC(Nc2nc3c(cnn3C)c(=O)[nH]2)C(=O)N1c1ccccc1,"[-0.395867, 0.175289, -0.237626, 0.056458, -0.415592, 0.567594, -0.578049, 0.297942, -0.290134, 0.036411, -0.408314, 0.125675, -0.237053, 0.601062, -0.684442, -0.452084, 0.487091, -0.633285, -0.184298, 0.188219, -0.187399, -0.081846, -0.113168, -0.081846, -0.187399, 0.122796, 0.122796, 0.122796, 0.064287, 0.113874, 0.113874, 0.108144, 0.350357, 0.142707, 0.131314, 0.131314, 0.131314, 0.391437, 0.127849, 0.111746, 0.106464, 0.111746, 0.127849]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCCCC1,"[-0.651877, 0.459008, 0.012113, -0.155061, -0.127743, -0.016896, -0.161337, 0.521312, -0.669173, -0.130662, -0.14337, -0.011417, -0.231656, 0.021105, -0.144188, 0.114204, 0.05201, -0.149958, -0.01987, -0.145678, -0.122448, -0.145678, -0.01987, 0.089425, 0.09705, 0.09705, 0.089297, 0.089297, 0.075445, 0.075445, 0.161112, 0.165952, 0.141082, 0.076991, 0.076991, 0.084267, 0.084267, 0.070474, 0.070474, 0.084267, 0.084267, 0.076991, 0.076991]"
CCOC(=O)C1Oc2ccc(Cl)cc2C1CC#N,"[-0.365321, 0.128545, -0.286205, 0.59349, -0.578494, 0.041741, -0.282195, 0.21564, -0.18786, -0.146211, 0.130607, -0.156325, -0.184509, -0.023045, -0.019522, -0.222084, 0.39875, -0.557448, 0.119943, 0.119943, 0.119943, 0.073749, 0.073749, 0.132035, 0.146619, 0.137033, 0.137562, 0.097111, 0.17138, 0.17138]"
Cn1c(=O)sn(-c2cccc3ccccc23)c1=O,"[-0.192644, -0.179782, 0.462005, -0.518818, 0.059395, -0.243499, 0.136211, -0.163069, -0.081169, -0.137631, 0.074185, -0.137631, -0.096332, -0.082895, -0.139215, -0.004724, 0.616629, -0.592928, 0.133462, 0.133462, 0.133462, 0.13207, 0.120013, 0.118346, 0.118346, 0.11378, 0.11618, 0.102786]"
S1[C@H](c2cnn(C)c2)c2c(=O)[nH]n(C3CCOCC3)c2NC(=O)C1,"[-0.139974, 0.048006, -0.043038, -0.025337, -0.454784, 0.240197, -0.264859, -0.144914, -0.252352, 0.521329, -0.669615, -0.346766, -0.063116, 0.101878, -0.225617, 0.075133, -0.359952, 0.075133, -0.225617, 0.266783, -0.430165, 0.634708, -0.651503, -0.313978, 0.105208, 0.134625, 0.13137, 0.13137, 0.13137, 0.168234, 0.35649, 0.086394, 0.101043, 0.101043, 0.066424, 0.066424, 0.066424, 0.066424, 0.101043, 0.101043, 0.398872, 0.167309, 0.167309]"
O=C(Nc1c(-c2ccccc2)nc2ncccn12)OCc1ccccc1,"[-0.662579, 0.745963, -0.473375, 0.171276, 0.10426, 0.050123, -0.134619, -0.091686, -0.097761, -0.091686, -0.134619, -0.605448, 0.44464, -0.475921, 0.164058, -0.211591, 0.080999, -0.077284, -0.30115, 0.035158, 0.065035, -0.152161, -0.094032, -0.109928, -0.094032, -0.152161, 0.371084, 0.122069, 0.108772, 0.110578, 0.108772, 0.122069, 0.109767, 0.154963, 0.155328, 0.0905, 0.0905, 0.115438, 0.108067, 0.107103, 0.108067, 0.115438]"
O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21,"[-0.554879, 0.514672, -0.411313, 0.416045, -0.636691, 0.333793, -0.210803, -0.207768, -0.31483, 0.304068, -0.208005, -0.067317, 0.036229, -0.134619, -0.105616, -0.075104, -0.15372, 0.082785, -0.24024, 0.1717, 0.1717, 0.468245, 0.095734, 0.150091, 0.131228, 0.116103, 0.111904, 0.109096, 0.107515]"
COc1c(Br)c(C(=O)NCC(=O)C(C)(C)C)nn1C,"[-0.127615, -0.23211, 0.230596, -0.153106, -0.028457, 0.017625, 0.561718, -0.663787, -0.364868, -0.109828, 0.457305, -0.501993, 0.157739, -0.381797, -0.381797, -0.381797, -0.395658, 0.160179, -0.249528, 0.11053, 0.11053, 0.11053, 0.328416, 0.124837, 0.124837, 0.118049, 0.118049, 0.118049, 0.118049, 0.118049, 0.118049, 0.118049, 0.118049, 0.118049, 0.138352, 0.138352, 0.138352]"
Cc1ccccc1C(=O)N1CC(C)(C)[NH2+]CC1(C)C,"[-0.375495, 0.1338, -0.158526, -0.082718, -0.1044, -0.116356, -0.098937, 0.52509, -0.653117, -0.212835, -0.127197, 0.323622, -0.429425, -0.425452, -0.235378, -0.094488, 0.298921, -0.430626, -0.412672, 0.123264, 0.123264, 0.123264, 0.116792, 0.106133, 0.112676, 0.120423, 0.119224, 0.119224, 0.138904, 0.138904, 0.138904, 0.138904, 0.138904, 0.138904, 0.362091, 0.362091, 0.131316, 0.131316, 0.131948, 0.131948, 0.131948, 0.131948, 0.131948, 0.131948]"
CCn1c(CNC(=O)c2ccco2)cc2ccccc12,"[-0.354888, 0.0192, -0.067042, 0.123358, -0.028296, -0.376443, 0.515205, -0.71782, 0.048597, -0.161556, -0.19747, 0.049774, -0.126724, -0.342652, 0.02242, -0.149246, -0.1411, -0.119225, -0.197795, 0.097847, 0.117131, 0.114817, 0.11231, 0.085355, 0.091915, 0.092709, 0.076852, 0.344626, 0.160212, 0.163553, 0.151134, 0.154233, 0.112422, 0.100443, 0.105039, 0.121105]"
O=C(NC1(C(=O)[O-])CCc2ccccc21)c1cnccn1,"[-0.618266, 0.515078, -0.408183, 0.129717, 0.657533, -0.765878, -0.796412, -0.178949, -0.167642, 0.081594, -0.156845, -0.102855, -0.112472, -0.129143, -0.028594, 0.072771, 0.060071, -0.332356, 0.074512, 0.06185, -0.281191, 0.269486, 0.09448, 0.09448, 0.088348, 0.088348, 0.113631, 0.106605, 0.108309, 0.113177, 0.112812, 0.118246, 0.117737]"
[NH3+]C(c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F,"[-0.425063, -0.034566, -0.003579, -0.004675, -0.495665, 0.24319, 0.070303, -0.061327, -0.136515, -0.160352, 0.768436, -0.243537, -0.24803, -0.249402, -0.000404, 0.036532, 0.717245, -0.22966, -0.239575, -0.234419, 0.409064, 0.409064, 0.409064, 0.187384, 0.169089, 0.178627, 0.168773]"
COC(c1ccccc1)n1ncnc1C1(O)CCCCC1,"[-0.119369, -0.30683, 0.217487, 0.002604, -0.128012, -0.090536, -0.097086, -0.090536, -0.128012, 0.040169, -0.36615, 0.17123, -0.52501, 0.216487, 0.291086, -0.614475, -0.214594, -0.11206, -0.127365, -0.11206, -0.214594, 0.100956, 0.100956, 0.100956, 0.060418, 0.112142, 0.110908, 0.109714, 0.110908, 0.112142, 0.14554, 0.431012, 0.093162, 0.093162, 0.073943, 0.073943, 0.071777, 0.071777, 0.073943, 0.073943, 0.093162, 0.093162]"
Cc1cc(C(=O)NC(C#N)c2cccs2)n(C)n1,"[-0.386796, 0.263477, -0.301387, -0.03723, 0.541884, -0.616782, -0.425576, 0.117236, 0.302232, -0.482462, -0.052656, -0.141338, -0.113076, -0.178366, 0.075543, 0.238185, -0.257169, -0.449727, 0.131783, 0.131783, 0.131783, 0.179802, 0.34261, 0.150613, 0.144724, 0.132612, 0.170095, 0.129401, 0.129401, 0.129401]"
O=C1c2ccccc2SCC12COC(c1ccccc1)OC2,"[-0.525727, 0.43723, -0.101619, -0.075703, -0.117129, -0.04664, -0.149908, 0.057364, -0.065044, -0.184951, -0.026009, 0.016672, -0.325956, 0.309789, 0.008443, -0.13191, -0.095466, -0.102972, -0.095466, -0.13191, -0.325956, 0.016672, 0.115361, 0.11745, 0.120829, 0.131068, 0.12809, 0.12809, 0.083277, 0.083277, 0.041582, 0.109482, 0.107427, 0.106798, 0.107427, 0.109482, 0.083277, 0.083277]"
CC1Cc2ccccc2C1NC(=O)CC(C)(C)C(=O)[O-],"[-0.362398, 0.038143, -0.199134, 0.07143, -0.157197, -0.109329, -0.117239, -0.138541, -0.009467, 0.115936, -0.433183, 0.607544, -0.68997, -0.320804, 0.121398, -0.367887, -0.370521, 0.688558, -0.823005, -0.828793, 0.107299, 0.104278, 0.107248, 0.067138, 0.091862, 0.089258, 0.109948, 0.104253, 0.10603, 0.107841, 0.061042, 0.333248, 0.11682, 0.1133, 0.111554, 0.107837, 0.113057, 0.110451, 0.116707, 0.105289]"
CCC(=O)C(O)(CC)C(C)(O)OCc1ccccc1,"[-0.304487, -0.212137, 0.453206, -0.529994, 0.122484, -0.59772, -0.146089, -0.311947, 0.483819, -0.480351, -0.645565, -0.376126, 0.023247, 0.06597, -0.146819, -0.097892, -0.10832, -0.097892, -0.146819, 0.107926, 0.107926, 0.107926, 0.120807, 0.120807, 0.404202, 0.091433, 0.091433, 0.107184, 0.107184, 0.107184, 0.140162, 0.140162, 0.140162, 0.448368, 0.088877, 0.088877, 0.109237, 0.106174, 0.101992, 0.106174, 0.109237]"
CCOc1ccc2c(c1)c(C(C)O)c(Cl)n2CC,"[-0.370655, 0.120311, -0.314808, 0.250613, -0.244004, -0.15908, 0.086687, 0.011055, -0.277917, -0.199294, 0.321495, -0.416515, -0.669028, 0.124802, -0.062086, -0.077392, 0.027669, -0.353306, 0.115644, 0.115644, 0.115644, 0.066866, 0.066866, 0.128905, 0.124474, 0.128958, 0.055711, 0.119619, 0.119619, 0.119619, 0.413193, 0.086123, 0.086123, 0.112814, 0.112814, 0.112814]"
CCOC(=O)C1CCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)CC1,"[-0.362499, 0.12736, -0.298883, 0.629442, -0.621842, -0.124516, -0.164271, -0.033152, 0.003221, 0.01976, 0.057474, -0.36668, 0.239225, -0.24435, -0.068626, -0.221446, 0.179177, -0.372528, -0.286973, 0.258271, -0.565619, 0.299036, -0.440058, -0.033152, -0.164271, 0.117861, 0.117861, 0.117861, 0.070925, 0.070925, 0.10042, 0.101323, 0.101323, 0.098215, 0.098215, 0.346571, 0.112483, 0.105642, 0.1092, 0.118048, 0.118048, 0.118048, 0.133849, 0.098215, 0.098215, 0.101323, 0.101323]"
Cc1c(C)c(=O)n(Cc2nnsc2Cl)[nH]c1=O,"[-0.354002, 0.011031, 0.031783, -0.356718, 0.423773, -0.642128, 0.017422, -0.10349, 0.08888, -0.134602, -0.200903, 0.212675, -0.011001, 0.030659, -0.289588, 0.50434, -0.672224, 0.134527, 0.134527, 0.134527, 0.135372, 0.135372, 0.135372, 0.144678, 0.144678, 0.345037]"
OC[NH+]1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,"[-0.576708, 0.174692, -0.044888, -0.043124, -0.187436, 0.060061, -0.125656, 0.059892, -0.161918, -0.246023, 0.221283, -0.552857, 0.10245, -0.295513, 0.092029, 0.21177, -0.640059, -0.177303, -0.131294, -0.057799, 0.090028, -0.214082, 0.456468, 0.109838, 0.109838, 0.320021, 0.110376, 0.110376, 0.109594, 0.109594, 0.113325, 0.139323, 0.466324, 0.082407, 0.059984, 0.439096, 0.122931, 0.127619, 0.106953, 0.111853, 0.118268, 0.118268]"
CC[C@@H](C)[C@@H](NS(C)(=O)=O)C(=O)N=c1sccn1C,"[-0.323592, -0.101414, 0.039191, -0.363134, 0.01825, -0.567682, 1.337181, -0.564466, -0.686167, -0.686167, 0.552097, -0.625652, -0.588348, 0.310786, 0.053545, -0.232736, -0.035338, 0.020715, -0.216571, 0.098904, 0.098904, 0.098904, 0.066596, 0.066596, 0.063029, 0.110529, 0.110529, 0.110529, 0.087693, 0.343305, 0.216237, 0.216237, 0.216237, 0.195011, 0.171634, 0.129544, 0.129544, 0.129544]"
CC(C)(C)OC(=O)N1CCCC2(CNc3ccc(C[NH3+])cc32)C1,"[-0.433674, 0.457919, -0.433674, -0.433674, -0.364505, 0.699481, -0.676701, -0.233293, -0.0141, -0.144414, -0.180524, 0.086261, -0.02308, -0.44468, 0.198379, -0.212591, -0.142429, 0.011506, 0.011625, -0.44269, -0.176015, -0.043646, -0.067807, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.125813, 0.078709, 0.078709, 0.084878, 0.084878, 0.084591, 0.084591, 0.070003, 0.070003, 0.325073, 0.126264, 0.117138, 0.101388, 0.101388, 0.394165, 0.394165, 0.394165, 0.116739, 0.081583, 0.081583]"
Cc1cn(C2CC(O)C(C(F)(F)OF)O2)c(=O)[nH]c1=O,"[-0.3454, -0.084318, 0.032033, -0.188138, 0.313429, -0.299379, 0.257509, -0.628756, -0.028911, 0.615889, -0.231089, -0.231089, -0.146854, -0.077487, -0.301786, 0.663906, -0.674103, -0.468085, 0.565416, -0.656406, 0.123501, 0.123501, 0.123501, 0.153273, 0.065742, 0.12779, 0.12779, 0.066624, 0.452062, 0.14985, 0.399988]"
COc1c(C)c(Br)cc(C)c1C([NH3+])C(=O)[O-],"[-0.134612, -0.235427, 0.156756, 0.009241, -0.359042, 0.071452, -0.124843, -0.229733, 0.14525, -0.374514, -0.116073, 0.039601, -0.429866, 0.668541, -0.779481, -0.77101, 0.116694, 0.100578, 0.11518, 0.128389, 0.123703, 0.123503, 0.13125, 0.126215, 0.129449, 0.121443, 0.12902, 0.382294, 0.337645, 0.398395]"
CCNc1cc[nH+]c(N2CC3CN(C(=O)N(C)C)CC3(C(=O)[O-])C2)n1,"[-0.362078, 0.086088, -0.337913, 0.452307, -0.329325, 0.160032, -0.30946, 0.502708, -0.176314, -0.049729, -0.039121, -0.041907, -0.286673, 0.558687, -0.631145, -0.107912, -0.214782, -0.214782, -0.050558, -0.035471, 0.68878, -0.811044, -0.81956, -0.06205, -0.529751, 0.116786, 0.116786, 0.116786, 0.066746, 0.066746, 0.350463, 0.170894, 0.148713, 0.37106, 0.089217, 0.089217, 0.083469, 0.079196, 0.079196, 0.107848, 0.107848, 0.107848, 0.107848, 0.107848, 0.107848, 0.08987, 0.08987, 0.094436, 0.094436]"
[P@]([O-])(=O)(N[C@H](C(=O)NC)C)CNC(=O)OCc1ccccc1,"[1.182908, -0.801481, -0.8351, -0.628341, 0.118493, 0.511186, -0.589473, -0.361376, -0.16253, -0.363891, -0.233855, -0.41529, 0.701214, -0.566835, -0.333975, 0.039825, 0.08425, -0.118169, -0.089401, -0.113576, -0.096063, -0.153462, 0.254423, 0.081955, 0.275801, 0.080829, 0.099277, 0.061454, 0.090006, 0.106632, 0.104088, 0.067563, 0.110543, 0.287109, 0.062144, 0.082689, 0.120333, 0.088562, 0.080338, 0.080816, 0.090378]"
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]"
Fc1cc(Br)cnc1Br,"[-0.125739, 0.240965, -0.196699, 0.090587, -0.093102, 0.046709, -0.332018, 0.12679, -0.090255, 0.202918, 0.129843]"
[NH2+]1CC2(c3c(cccc3)CCc3c2cccc3)CC1,"[-0.190356, -0.084182, 0.07438, 0.000385, 0.069034, -0.157875, -0.104928, -0.102334, -0.156525, -0.162977, -0.154063, 0.060987, -0.003531, -0.160961, -0.104575, -0.107338, -0.151386, -0.203784, 0.010495, 0.349924, 0.39161, 0.125916, 0.131524, 0.108206, 0.104675, 0.103933, 0.117628, 0.090794, 0.079095, 0.087131, 0.089182, 0.119545, 0.106143, 0.107897, 0.105079, 0.101675, 0.100413, 0.104417, 0.104747]"
COc1ccc(C)c(NC(=O)C2CC(=O)N=C3CCCC(O)=C23)c1,"[-0.124234, -0.255453, 0.269038, -0.259801, -0.124399, 0.032532, -0.364683, 0.209529, -0.402795, 0.569584, -0.609368, -0.077536, -0.287657, 0.662599, -0.672725, -0.645195, 0.368634, -0.218435, -0.100503, -0.245975, 0.3853, -0.443937, -0.22305, -0.324757, 0.104131, 0.104131, 0.104131, 0.125535, 0.11142, 0.121357, 0.121357, 0.121357, 0.320714, 0.116876, 0.134715, 0.134715, 0.114809, 0.114809, 0.085408, 0.085408, 0.130042, 0.130042, 0.468311, 0.134017]"
COc1ccc(C(=O)C=[N+]=[N-])cc1Br,"[-0.129045, -0.213321, 0.239175, -0.216666, -0.06573, -0.048319, 0.446861, -0.631255, -0.316536, 0.360948, -0.12463, -0.135856, 0.001754, -0.11367, 0.112012, 0.112012, 0.112012, 0.146325, 0.119966, 0.199456, 0.144509]"
CCC1COCC[NH+]1CC(C)(C[NH3+])c1ccccc1,"[-0.317612, -0.139113, 0.068954, 0.001868, -0.328379, 0.038039, -0.102335, -0.026094, -0.123105, 0.114887, -0.423908, -0.040208, -0.428949, 0.029611, -0.151152, -0.089772, -0.104909, -0.093338, -0.141936, 0.109184, 0.112649, 0.103246, 0.098421, 0.095237, 0.11644, 0.087712, 0.099788, 0.103832, 0.079988, 0.149637, 0.132623, 0.299896, 0.145214, 0.112645, 0.136531, 0.140771, 0.145615, 0.124253, 0.118323, 0.403062, 0.372276, 0.402114, 0.125494, 0.108687, 0.108615, 0.109493, 0.115705]"
N#CC(Cc1ccccn1)C(=O)N1CCc2ccccc2C1,"[-0.502412, 0.348939, -0.132849, -0.217629, 0.266442, -0.193527, -0.019498, -0.155088, 0.108891, -0.440159, 0.511759, -0.602525, -0.167093, -0.038349, -0.188259, 0.059691, -0.151247, -0.10275, -0.107118, -0.146512, 0.022581, -0.051953, 0.155403, 0.120417, 0.120417, 0.135874, 0.118003, 0.128532, 0.089839, 0.098715, 0.098715, 0.103812, 0.103812, 0.108911, 0.103837, 0.107218, 0.112665, 0.096248, 0.096248]"
ClC(Cl)(Cl)C(P(=O)(OC)OC)O,"[-0.122249, 0.300833, -0.122249, -0.122249, -0.114234, 1.188374, -0.769405, -0.383771, -0.094727, -0.383771, -0.094727, -0.488661, 0.132446, 0.11044, 0.11044, 0.11044, 0.11044, 0.11044, 0.11044, 0.411745]"
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1c1nc(-c2ccccc2)n[nH]1,"[-0.333488, 0.109691, 0.071002, -0.568369, 0.120144, -0.632229, 0.109691, -0.614706, 0.135675, -0.614401, 0.059785, 0.297075, -0.552316, 0.301487, 0.012037, -0.116349, -0.094227, -0.0958, -0.094227, -0.116349, -0.366647, -0.133734, 0.064967, 0.069041, 0.069041, 0.450055, 0.055698, 0.383921, 0.064967, 0.43615, 0.072623, 0.438839, 0.095093, 0.103704, 0.112756, 0.110327, 0.112756, 0.103704, 0.372612]"
Nc1cccc2c1CC[NH+](CC1COC3(CCCC3)O1)C2,"[-0.728173, 0.251027, -0.239405, -0.087232, -0.205902, 0.041931, -0.070705, -0.168463, -0.041434, 0.001861, -0.138102, 0.162857, 0.01978, -0.393579, 0.4882, -0.247579, -0.112476, -0.106874, -0.262123, -0.3945, -0.07253, 0.356432, 0.356432, 0.126005, 0.106171, 0.112221, 0.107915, 0.107915, 0.123237, 0.123237, 0.319802, 0.138156, 0.138156, 0.075964, 0.084451, 0.084451, 0.100082, 0.100082, 0.069938, 0.069938, 0.069938, 0.069938, 0.100082, 0.100082, 0.131397, 0.131397]"
OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,"[-0.610453, 0.098238, 0.012602, -0.143815, -0.112781, -0.108997, -0.141171, 0.029055, -0.077175, 0.041902, -0.116991, -0.244871, 0.327782, -0.592292, -0.244871, -0.116991, 0.041902, -0.116991, -0.244871, 0.327782, -0.592292, -0.244871, -0.116991, 0.435979, 0.059144, 0.059144, 0.09542, 0.105818, 0.104581, 0.098929, 0.071306, 0.107195, 0.133883, 0.476262, 0.133883, 0.107195, 0.107195, 0.133883, 0.476262, 0.133883, 0.107195]"
COc1ccc(-n2n[o+]c(O)c2C(F)(F)F)cc1,"[-0.13893, -0.20841, 0.295221, -0.216871, -0.099253, 0.06786, 0.224908, 0.004405, -0.061888, 0.509147, -0.402284, -0.27536, 0.796524, -0.229288, -0.225669, -0.237334, -0.117853, -0.187941, 0.113042, 0.112273, 0.119765, 0.157485, 0.158777, 0.528425, 0.156235, 0.157013]"
Clc1ccc(SC2C(=O)NN=C2CC(C)C)cc1,"[-0.14575, 0.157658, -0.150192, -0.102742, 0.044594, -0.074362, -0.218959, 0.569303, -0.654287, -0.265527, -0.312815, 0.245235, -0.233907, 0.140905, -0.370447, -0.364879, -0.109334, -0.149591, 0.142101, 0.125558, 0.207821, 0.377403, 0.10067, 0.110994, 0.03721, 0.100852, 0.110151, 0.095359, 0.106476, 0.102365, 0.10596, 0.131223, 0.140955]"
O=c1n2c3c([nH]1)cccc3C[N@@H+](CC(=C)C(C)C)[C@H](C)C2,"[-0.697617, 0.643685, -0.190891, 0.030134, 0.163573, -0.430897, -0.19435, -0.093335, -0.173473, 0.017251, -0.08808, -0.027884, -0.094012, 0.111567, -0.393414, 0.082257, -0.361723, -0.354364, 0.135234, -0.387337, -0.07685, 0.41669, 0.141006, 0.110177, 0.121687, 0.137542, 0.135464, 0.330573, 0.133562, 0.124918, 0.144412, 0.151693, 0.057969, 0.106543, 0.110649, 0.107165, 0.102715, 0.108183, 0.10537, 0.111297, 0.136211, 0.115415, 0.139942, 0.111598, 0.119746]"
Clc1cc([N+]([O-])=O)c2c(c1)C(OCC)=NCC(=O)N2C,"[-0.101979, 0.167907, -0.16783, -0.000125, 0.5918, -0.372079, -0.379379, 0.115518, -0.058961, -0.141263, 0.403453, -0.25033, 0.126019, -0.363704, -0.485525, -0.110892, 0.536002, -0.61042, -0.139024, -0.227244, 0.186983, 0.161931, 0.065234, 0.064542, 0.118772, 0.117208, 0.121174, 0.117653, 0.122002, 0.133302, 0.118311, 0.140944]"
CC(=O)c1cccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)c1,"[-0.480761, 0.556218, -0.573397, -0.027947, -0.110767, -0.071373, -0.154516, 0.200784, -0.232663, 0.317511, -0.253142, 0.073166, -0.130907, -0.240991, 0.331518, -0.578059, -0.240991, -0.130907, -0.376684, -0.260087, 0.622253, -0.700952, -0.17881, 0.160289, 0.160289, 0.160289, 0.127397, 0.125506, 0.148488, 0.128475, 0.128475, 0.116461, 0.137183, 0.467482, 0.137183, 0.116461, 0.392898, 0.134626]"
O=C([O-])C1(Cc2csc3ccccc23)CCC[NH2+]1,"[-0.746857, 0.636977, -0.779216, 0.133588, -0.215382, 0.057488, -0.216288, 0.012768, 0.00963, -0.138511, -0.101276, -0.106281, -0.136699, 0.005733, -0.192721, -0.143992, 0.001975, -0.233598, 0.117691, 0.117691, 0.158911, 0.124087, 0.110758, 0.104513, 0.114801, 0.102479, 0.102479, 0.094444, 0.094444, 0.1034, 0.1034, 0.351783, 0.351783]"
O=C(OC)C1[NH+](Cc2ccccc2)C1c1ccccc1,"[-0.55601, 0.607286, -0.227515, -0.135531, -0.11908, -0.027833, -0.078379, 0.06731, -0.151645, -0.094371, -0.096961, -0.091464, -0.135174, 0.036021, 0.04441, -0.123093, -0.088899, -0.086529, -0.090776, -0.135745, 0.128527, 0.117953, 0.117681, 0.196018, 0.338331, 0.124289, 0.137931, 0.129451, 0.10987, 0.109543, 0.111127, 0.102016, 0.169201, 0.122205, 0.115407, 0.113378, 0.114006, 0.127043]"
Fc1c(/C=C2/C(O)/C(=C/c3c(F)cccc3)C[NH2+]C2)cccc1,"[-0.162877, 0.244904, -0.008208, -0.18257, -8.5e-05, 0.179799, -0.603489, -0.003141, -0.176256, -0.007697, 0.243045, -0.161632, -0.231244, -0.069691, -0.125653, -0.117529, -0.03198, -0.185966, -0.031966, -0.122724, -0.125216, -0.06959, -0.235081, 0.120569, 0.095171, 0.425168, 0.120972, 0.144114, 0.113654, 0.112327, 0.116824, 0.119535, 0.127578, 0.380915, 0.366324, 0.125326, 0.122379, 0.121974, 0.111372, 0.113778, 0.146866]"
Cc1cccc(N2CC[NH+](CC(C)(C)C[NH3+])CC2)c1,"[-0.375061, 0.177689, -0.196192, -0.077369, -0.218223, 0.181313, -0.238737, -0.049792, -0.074619, 0.005423, -0.116789, 0.194651, -0.42144, -0.42144, -0.025444, -0.440418, -0.074619, -0.049792, -0.263694, 0.119365, 0.119365, 0.119365, 0.108349, 0.107133, 0.117011, 0.094097, 0.094097, 0.131974, 0.131974, 0.307376, 0.128123, 0.128123, 0.129813, 0.129813, 0.129813, 0.129813, 0.129813, 0.129813, 0.114394, 0.114394, 0.397712, 0.397712, 0.397712, 0.131974, 0.131974, 0.094097, 0.094097, 0.125254]"
[O-]C(=O)C1=C[C@@H](OC(C)C)[C@H](NC(=O)C)[C@@H](CC=C)C1,"[-0.82807, 0.716057, -0.829341, -0.042522, -0.247182, 0.155516, -0.364118, 0.296848, -0.403216, -0.404744, 0.088261, -0.431274, 0.658831, -0.720744, -0.492249, -0.010013, -0.161626, -0.022507, -0.369403, -0.174665, 0.122429, 0.058052, 0.030565, 0.118857, 0.112142, 0.117505, 0.117736, 0.118473, 0.110285, 0.077211, 0.340512, 0.148753, 0.15327, 0.160158, 0.071248, 0.082847, 0.086946, 0.089922, 0.131867, 0.140744, 0.100595, 0.096045]"
CCn1c(-c2cccc(N)c2)cc(=O)n1-c1ccccc1,"[-0.354592, 0.006979, -0.017396, 0.187945, 0.056862, -0.183022, -0.073382, -0.231332, 0.310011, -0.727286, -0.267072, -0.427776, 0.515649, -0.682894, -0.1435, 0.160599, -0.1749, -0.080243, -0.110697, -0.080243, -0.1749, 0.112051, 0.112051, 0.112051, 0.087306, 0.087306, 0.114368, 0.111219, 0.127908, 0.357249, 0.357249, 0.13649, 0.192567, 0.124042, 0.113107, 0.109077, 0.113107, 0.124042]"
COc1cccc(C([NH3+])CC2(C)OCCCO2)c1,"[-0.130202, -0.248861, 0.27571, -0.243231, -0.051043, -0.185187, 0.057385, 0.177959, -0.476338, -0.319574, 0.513795, -0.483904, -0.392801, 0.084402, -0.223949, 0.084402, -0.392801, -0.272696, 0.106868, 0.106868, 0.106868, 0.131362, 0.111944, 0.115086, 0.07867, 0.400516, 0.400516, 0.400516, 0.120724, 0.120724, 0.135972, 0.135972, 0.135972, 0.066655, 0.066655, 0.100362, 0.100362, 0.066655, 0.066655, 0.15101]"
Cc1nc2n(n1)CCCC2[NH2+]C(C)C1CCCN1C(=O)OC(C)(C)C,"[-0.421699, 0.421839, -0.559452, 0.232068, 0.141956, -0.477464, -0.051855, -0.140786, -0.200506, 0.084378, -0.255409, 0.133726, -0.393047, 0.074881, -0.178218, -0.132208, -0.013789, -0.240046, 0.689298, -0.658054, -0.361858, 0.457028, -0.433092, -0.433092, -0.433092, 0.147446, 0.147446, 0.147446, 0.102602, 0.102602, 0.103553, 0.103553, 0.11875, 0.11875, 0.141359, 0.345938, 0.345938, 0.1031, 0.131568, 0.131568, 0.131568, 0.078192, 0.093248, 0.093248, 0.085671, 0.085671, 0.078273, 0.078273, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859, 0.125859]"
Cc1c(Br)cnc2nc(C3COC(C)(C)O3)[nH]c12,"[-0.369187, 0.106485, -0.015039, -0.104289, 0.063583, -0.450967, 0.300647, -0.605431, 0.353535, 0.10577, 0.027035, -0.380183, 0.560484, -0.472699, -0.482601, -0.366096, -0.301489, 0.058036, 0.13423, 0.135113, 0.14503, 0.109097, 0.090554, 0.088621, 0.074863, 0.138073, 0.138891, 0.138204, 0.140129, 0.137219, 0.138514, 0.363864]"
C[NH2+]C(c1ccccc1)c1nnnn1-c1ccccc1C,"[-0.207147, -0.159032, 0.025317, 0.012778, -0.127843, -0.084805, -0.081486, -0.084805, -0.127843, 0.216774, -0.31455, -0.113784, -0.152632, 0.078039, 0.056007, -0.142237, -0.088045, -0.075975, -0.139921, 0.103285, -0.382093, 0.136238, 0.136238, 0.136238, 0.378483, 0.378483, 0.147614, 0.123704, 0.113828, 0.110948, 0.113828, 0.123704, 0.13483, 0.11811, 0.114467, 0.122415, 0.133623, 0.133623, 0.133623]"
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=CN(O)C(c1ccc(OCc2ccccc2)cc1)C,"[-0.603515, 0.369676, 0.010776, -0.493775, 0.099278, 0.003607, -0.116097, -0.242587, 0.262211, -0.262759, 0.031943, 0.063366, -0.147892, -0.09732, -0.10469, -0.097914, -0.154357, -0.211974, -0.111721, -0.389124, 0.105052, 0.442104, 0.072441, 0.116095, 0.13209, 0.080021, 0.080291, 0.111565, 0.107961, 0.102951, 0.106746, 0.113938, 0.135473, 0.106521, 0.121637, 0.134867, 0.123117]"
CN1c2cccc(N)c2C2(CCOCC2)S1(=O)=O,"[-0.197665, -0.252251, 0.161368, -0.25422, -0.058905, -0.264054, 0.295889, -0.661408, -0.209716, 0.04917, -0.220193, 0.072152, -0.340092, 0.072152, -0.220193, 1.129125, -0.615207, -0.615207, 0.124101, 0.124101, 0.124101, 0.121811, 0.113506, 0.128846, 0.325431, 0.325431, 0.110709, 0.110709, 0.074772, 0.074772, 0.074772, 0.074772, 0.110709, 0.110709]"
ClC1(Cl)C2(C)C1CP(=O)(c1ccccc1)C2,"[-0.130918, 0.166221, -0.095913, 0.131488, -0.368179, -0.119966, -0.366216, 0.924393, -0.678496, -0.16335, -0.057327, -0.090013, -0.071286, -0.093925, -0.082103, -0.406234, 0.111386, 0.121995, 0.110411, 0.109883, 0.12915, 0.138279, 0.117709, 0.100228, 0.096045, 0.096095, 0.096234, 0.13471, 0.139698]"
Brc1ccc(/C(c2cnccc2)=C/C[NH2+]CC)cc1,"[-0.149906, 0.107558, -0.133371, -0.120774, 0.05987, 0.021429, 0.015277, 0.062253, -0.418017, 0.103003, -0.126915, -0.080599, -0.184344, 0.002701, -0.193677, 0.054727, -0.361505, -0.121384, -0.134782, 0.13391, 0.124127, 0.101451, 0.093154, 0.129726, 0.129381, 0.133421, 0.114439, 0.099979, 0.378975, 0.353536, 0.084398, 0.097111, 0.127108, 0.119911, 0.118861, 0.124908, 0.13406]"
Clc1c(Cl)ccc(/N=N/c2[nH]c(=O)[nH]c(=O)c2)c1,"[-0.095477, 0.108671, 0.08734, -0.099943, -0.114971, -0.146262, 0.161459, -0.073945, -0.157539, 0.38149, -0.428266, 0.739555, -0.694902, -0.473558, 0.642413, -0.661139, -0.419715, -0.211343, 0.150633, 0.151559, 0.398198, 0.404124, 0.184927, 0.166692]"
S1C(=C(C(=O)N)C(=O)/C=C/c2ccc(OC)cc2)SCC1,"[-0.026715, 0.018587, -0.289432, 0.653893, -0.707414, -0.679144, 0.488753, -0.573265, -0.291744, -0.00585, 0.038686, -0.090129, -0.229475, 0.285817, -0.226664, -0.135422, -0.229475, -0.090129, -0.026715, -0.131383, -0.131383, 0.384471, 0.384471, 0.135603, 0.108973, 0.126953, 0.137864, 0.11056, 0.11056, 0.11056, 0.137864, 0.126953, 0.125943, 0.125943, 0.125943, 0.125943]"
N#CC1CCCC1NS(=O)(=O)CCc1ccccn1,"[-0.559132, 0.356442, -0.063024, -0.136369, -0.120216, -0.189904, 0.183013, -0.607446, 1.269266, -0.661268, -0.661268, -0.328345, -0.170728, 0.285438, -0.19967, -0.029763, -0.157177, 0.094718, -0.41737, 0.156942, 0.091243, 0.091243, 0.081565, 0.081565, 0.09216, 0.09216, 0.049802, 0.373759, 0.15392, 0.15392, 0.112806, 0.112806, 0.135391, 0.120834, 0.12513, 0.087556]"
CN1CCN(c2ccc(C(C)(C)[NH3+])c(F)c2C#N)CC1,"[-0.238016, -0.230634, -0.042699, -0.048392, -0.102553, 0.210342, -0.22735, -0.078521, -0.163857, 0.381976, -0.431913, -0.43382, -0.525066, 0.265271, -0.128612, -0.214292, 0.344992, -0.550874, -0.047375, -0.050756, 0.099126, 0.099126, 0.099126, 0.079469, 0.079469, 0.090832, 0.090832, 0.13598, 0.149676, 0.137129, 0.137129, 0.137129, 0.137129, 0.137129, 0.137129, 0.408377, 0.408377, 0.408377, 0.090832, 0.090832, 0.079469, 0.079469]"
S(=O)(=O)(N1[C@@H](C(=O)OC)[C@H]2C=C[C@@H]1C2)c1ccccc1,"[1.119439, -0.612189, -0.612189, -0.358253, -0.044033, 0.595026, -0.599089, -0.25209, -0.12217, 0.00811, -0.134704, -0.155261, 0.128616, -0.217275, -0.123053, -0.080552, -0.08178, -0.061764, -0.08178, -0.080552, 0.113242, 0.11354, 0.11354, 0.11354, 0.106093, 0.13703, 0.137535, 0.09487, 0.103033, 0.103033, 0.129467, 0.124804, 0.121543, 0.124804, 0.129467]"
O=C(Nc1c(F)cccc1-n1cccn1)c1ccc(-n2cccn2)cc1,"[-0.642313, 0.563812, -0.401542, 0.056191, 0.230073, -0.134182, -0.224862, -0.051058, -0.174958, 0.073022, 0.15832, -0.064085, -0.227508, 0.011571, -0.413157, -0.069772, -0.082284, -0.16563, 0.153932, 0.150337, -0.071017, -0.232747, 0.018095, -0.39458, -0.16563, -0.082284, 0.349414, 0.160006, 0.12811, 0.133859, 0.159189, 0.152746, 0.13371, 0.123079, 0.133641, 0.165326, 0.152746, 0.13371, 0.133641, 0.123079]"
O=c1[nH]c2ccccc2nc1NCc1ccccc1,"[-0.659169, 0.488275, -0.348195, 0.150774, -0.196677, -0.093542, -0.109238, -0.171471, 0.145868, -0.498402, 0.272872, -0.345626, -0.008724, 0.07582, -0.148918, -0.09637, -0.104673, -0.096131, -0.148897, 0.397656, 0.140244, 0.111361, 0.111003, 0.12199, 0.305797, 0.076884, 0.076884, 0.114755, 0.106601, 0.107895, 0.106601, 0.114755]"
CC1=NCC(=O)N(C)c2ccc(-c3ccc(O)cc3)cc21,"[-0.419614, 0.33444, -0.455391, -0.118576, 0.529606, -0.654285, -0.112075, -0.222281, 0.134481, -0.171432, -0.112636, 0.061961, 0.016277, -0.112122, -0.243824, 0.335872, -0.582045, -0.243824, -0.112122, -0.152796, -0.067496, 0.140004, 0.140004, 0.140004, 0.113455, 0.113455, 0.122561, 0.122561, 0.122561, 0.135885, 0.12102, 0.11242, 0.1382, 0.475173, 0.1382, 0.11242, 0.119961]"
CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1,"[-0.422271, 0.333991, -0.422271, -0.646116, 0.404062, -0.510274, -0.038535, -0.110468, -0.147286, 0.119078, -0.221696, 0.119078, -0.147286, -0.110468, -0.038535, 0.404062, -0.510274, 0.333991, -0.422271, -0.422271, -0.646116, -0.110468, -0.147286, -0.147286, -0.110468, 0.132774, 0.132774, 0.132774, 0.132774, 0.132774, 0.132774, 0.4306, 0.120225, 0.117704, 0.105591, 0.105591, 0.117704, 0.120225, 0.132774, 0.132774, 0.132774, 0.132774, 0.132774, 0.132774, 0.4306, 0.120225, 0.117704, 0.117704, 0.120225]"
CC(C)(Sc1nc[nH]n1)C(=O)N1CC[NH2+]CC1,"[-0.394424, 0.152531, -0.394424, -0.200764, 0.279283, -0.525777, 0.1809, -0.083152, -0.358446, 0.470732, -0.633773, -0.128925, -0.059708, -0.031844, -0.193692, -0.031844, -0.059708, 0.132243, 0.132243, 0.132243, 0.132243, 0.132243, 0.132243, 0.160683, 0.378566, 0.105674, 0.105674, 0.12578, 0.12578, 0.377256, 0.377256, 0.12578, 0.12578, 0.105674, 0.105674]"
O=C1c2c(cccc2)C(=O)c2c3c(n(OC)c21)cccc3,"[-0.504917, 0.411949, -0.053593, -0.051465, -0.083629, -0.062052, -0.072527, -0.079011, 0.440834, -0.541455, -0.170257, 0.022829, 0.086507, 0.136382, -0.1439, -0.166459, -0.017632, -0.17004, -0.077167, -0.103582, -0.117509, 0.112295, 0.119442, 0.119442, 0.118175, 0.12073, 0.12073, 0.12073, 0.135941, 0.119057, 0.114837, 0.115315]"
CCOC(=O)c1cnc(SC)nc1Sc1nccn1C,"[-0.363365, 0.123927, -0.283718, 0.612676, -0.593011, -0.216158, 0.176751, -0.420118, 0.366088, -0.002431, -0.355634, -0.410182, 0.266664, -0.042314, 0.194813, -0.529161, -0.016956, -0.114235, 0.077918, -0.234303, 0.119043, 0.119043, 0.119043, 0.074507, 0.074507, 0.123409, 0.151804, 0.151804, 0.151804, 0.130055, 0.163203, 0.128176, 0.128176, 0.128176]"
O=C1OC(c2ccccc2)(c2ccccc2)C2C[NH2+]CCN12,"[-0.66233, 0.698182, -0.332894, 0.202233, 0.011681, -0.134264, -0.089619, -0.102039, -0.089619, -0.134264, 0.011681, -0.134264, -0.089619, -0.102039, -0.089619, -0.134264, 0.026517, -0.049617, -0.191625, -0.016823, -0.037661, -0.25196, 0.11752, 0.109867, 0.108487, 0.109867, 0.11752, 0.11752, 0.109867, 0.108487, 0.109867, 0.11752, 0.103056, 0.125559, 0.125559, 0.373128, 0.373128, 0.126685, 0.126685, 0.105953, 0.105953]"
P([O-])([O-])(=O)OCC1(CO)/C(=C/n2c3nc(N)[nH]c(=O)c3nc2)C1,"[1.516432, -0.935922, -0.930389, -0.90684, -0.483527, 0.071201, 0.055826, 0.084071, -0.553116, -9.8e-05, -0.099468, -0.016668, 0.237956, -0.534438, 0.576671, -0.699904, -0.470084, 0.510037, -0.572381, -0.100633, -0.365136, 0.099823, -0.328623, 0.057302, 0.02303, 0.079901, 0.081104, 0.327915, 0.097131, 0.249813, 0.32189, 0.289916, 0.089318, 0.112959, 0.114929]"
N#CN/C(=N/C(CC)(CC)CC)Nc1ccncc1,"[-0.646378, 0.515127, -0.425858, 0.536351, -0.536803, 0.27061, -0.140256, -0.320186, -0.140256, -0.320186, -0.140256, -0.320186, -0.45372, 0.310424, -0.266373, 0.123977, -0.507533, 0.123977, -0.266373, 0.411877, 0.07407, 0.07407, 0.101536, 0.101536, 0.101536, 0.07407, 0.07407, 0.101536, 0.101536, 0.101536, 0.07407, 0.07407, 0.101536, 0.101536, 0.101536, 0.370352, 0.140883, 0.09083, 0.09083, 0.140883]"
CC(C)[C@H](O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,"[-0.360577, 0.055546, -0.360577, 0.162745, -0.596586, 0.072285, -0.198668, 0.045965, -0.09947, -0.160426, 0.171471, -0.129776, -0.222043, 0.115499, -0.084095, 0.126676, 0.123151, -0.507099, 0.171113, -0.373899, 0.107026, 0.107026, 0.107026, 0.04686, 0.107026, 0.107026, 0.107026, 0.079166, 0.381846, 0.14046, 0.134657, 0.142412, 0.163879, 0.169631, 0.147692]"
CN1CCCc2ccc3c(c21)CC(O)(C[NH3+])CO3,"[-0.217833, -0.162594, -0.021244, -0.148219, -0.147575, -0.009634, -0.136917, -0.24872, 0.199184, -0.096156, 0.092627, -0.244217, 0.291792, -0.615897, -0.041467, -0.431634, -0.055889, -0.27045, 0.102653, 0.102653, 0.102653, 0.06233, 0.06233, 0.084753, 0.084753, 0.08185, 0.08185, 0.109918, 0.126408, 0.101918, 0.101918, 0.42851, 0.11953, 0.11953, 0.396763, 0.396763, 0.396763, 0.100499, 0.100499]"
CCOc1cc(Cl)cc2cc(C(N)=O)c(=O)oc12,"[-0.374301, 0.11771, -0.259256, 0.197616, -0.270254, 0.171877, -0.128498, -0.217425, 0.018458, -0.010467, -0.219848, 0.655269, -0.680916, -0.715382, 0.609457, -0.620921, -0.233271, 0.134947, 0.121364, 0.121364, 0.121364, 0.07826, 0.07826, 0.167007, 0.156982, 0.172925, 0.403838, 0.403838]"
COc1cc(C)cc(C)c1-c1c(C(=O)[O-])cc(C)n1C1CC1,"[-0.12627, -0.223665, 0.237285, -0.327516, 0.198686, -0.371288, -0.280415, 0.159358, -0.369026, -0.161624, 0.077543, -0.205916, 0.74898, -0.842265, -0.819503, -0.358059, 0.181843, -0.38807, -0.085017, 0.10711, -0.250929, -0.261493, 0.10446, 0.10446, 0.10446, 0.129465, 0.119581, 0.119581, 0.119581, 0.113882, 0.115502, 0.115502, 0.115502, 0.146762, 0.127087, 0.127087, 0.127087, 0.082875, 0.121844, 0.121844, 0.121844, 0.121844]"
CCOc1ccccc1C1C2CCCCC2(O)CC[NH+]1CC(N)=O,"[-0.362246, 0.119112, -0.244528, 0.227449, -0.231208, -0.064668, -0.124887, -0.118929, -0.090421, 0.062842, -0.108864, -0.139094, -0.132687, -0.117599, -0.230288, 0.330509, -0.643592, -0.247418, -0.032491, -0.01318, -0.199462, 0.648377, -0.680087, -0.679541, 0.116516, 0.116516, 0.116516, 0.065829, 0.065829, 0.125924, 0.114256, 0.108633, 0.112083, 0.100401, 0.087515, 0.080963, 0.080963, 0.078504, 0.078504, 0.073574, 0.073574, 0.09069, 0.09069, 0.406127, 0.121296, 0.121296, 0.122116, 0.122116, 0.262506, 0.168467, 0.168467, 0.401514, 0.401514]"
O=C(OC)C1=CC2C(=O)OC1C1C(=O)NC(=O)C21,"[-0.595232, 0.611349, -0.245945, -0.129108, -0.156341, -0.042608, -0.10512, 0.621924, -0.570796, -0.316073, 0.195569, -0.213161, 0.625839, -0.581265, -0.492601, 0.622223, -0.572773, -0.155381, 0.110969, 0.122222, 0.110197, 0.161053, 0.153705, 0.113193, 0.166248, 0.40299, 0.158921]"
Cc1ccc2nc(C[NH2+]C(C(=O)OC(C)(C)C)C(C)C)cc(=O)n2c1,"[-0.373972, 0.123587, -0.066582, -0.189321, 0.355005, -0.495489, 0.318445, -0.083819, -0.20445, -0.047191, 0.603164, -0.554095, -0.322675, 0.453078, -0.435847, -0.435847, -0.435847, 0.095452, -0.372109, -0.372109, -0.409657, 0.533746, -0.668702, -0.073013, -0.037513, 0.131937, 0.131937, 0.131937, 0.14273, 0.155573, 0.158383, 0.158383, 0.346697, 0.346697, 0.144532, 0.129372, 0.129372, 0.129372, 0.129372, 0.129372, 0.129372, 0.129372, 0.129372, 0.129372, 0.085476, 0.113625, 0.113625, 0.113625, 0.113625, 0.113625, 0.113625, 0.180934, 0.134457]"
CN1C(=O)Cc2cc(-c3cc(O)c(C(=O)[O-])cn3)ccc21,"[-0.208519, -0.093136, 0.553941, -0.65819, -0.316143, 0.039455, -0.162376, 0.000564, 0.257585, -0.329402, 0.393297, -0.54906, -0.271282, 0.699989, -0.794411, -0.742139, 0.135039, -0.48164, -0.109361, -0.190683, 0.121983, 0.121193, 0.121193, 0.121193, 0.162337, 0.162337, 0.129141, 0.154472, 0.399963, 0.093777, 0.105963, 0.132917]"
Cc1nc(NC(=O)C2OCCc3ccccc32)n(C)n1,"[-0.416074, 0.424429, -0.618502, 0.435768, -0.424397, 0.562025, -0.592392, 0.049251, -0.315276, 0.068763, -0.217208, 0.077316, -0.148871, -0.093311, -0.103043, -0.128294, -0.027616, 0.12461, -0.255262, -0.478959, 0.146077, 0.146077, 0.146077, 0.309218, 0.094505, 0.074071, 0.074071, 0.107511, 0.107511, 0.113975, 0.109856, 0.112279, 0.110623, 0.14173, 0.14173, 0.14173]"
CCOn1nnc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,"[-0.377389, 0.091076, -0.194922, 0.200545, -0.122147, -0.308447, 0.140891, -0.108366, -0.090411, -0.088243, 1.137716, -0.62844, -0.62844, -0.304801, -0.049298, 0.065986, -0.362009, -0.201464, 0.065986, -0.362009, -0.049298, -0.12957, 0.050235, 0.12435, 0.12435, 0.12435, 0.089962, 0.089962, 0.154586, 0.138089, 0.080096, 0.080096, 0.056254, 0.107475, 0.107475, 0.107475, 0.082404, 0.082404, 0.056254, 0.107475, 0.107475, 0.107475, 0.080096, 0.080096, 0.164627]"
O1N=C(c2c(OCc3ccc(OC)cc3)cccc2)C[C@@H]1CO,"[-0.20523, -0.31725, 0.227315, -0.094228, 0.243989, -0.236989, 0.017533, 0.016502, -0.109826, -0.226838, 0.260581, -0.25391, -0.126395, -0.226838, -0.109826, -0.235302, -0.052529, -0.135609, -0.097099, -0.266254, 0.160872, 0.053079, -0.630888, 0.088995, 0.088995, 0.114006, 0.130164, 0.105483, 0.105483, 0.105483, 0.130164, 0.114006, 0.123884, 0.114009, 0.112064, 0.102533, 0.127733, 0.127733, 0.067476, 0.077907, 0.077907, 0.431112]"
CS(=O)(=O)Nc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.577629, 1.332849, -0.642348, -0.642348, -0.525609, 0.130871, 0.041393, -0.371284, 0.094086, -0.241219, 1.29691, -0.803754, -0.658264, -0.658264, 0.204466, -0.276451, 0.157769, -0.268682, -0.268682, 0.226624, 0.226624, 0.226624, 0.348645, 0.117069, 0.099861, 0.411398, 0.411398, 0.094283, 0.128416, 0.128416, 0.128416, 0.128416]"
Nc1ncccc1C(=O)Nc1nnc(C2CCCO2)s1,"[-0.648445, 0.469335, -0.523582, 0.149595, -0.211778, -0.022893, -0.238673, 0.562013, -0.540361, -0.397473, 0.337255, -0.383055, -0.265278, 0.092118, 0.176234, -0.176503, -0.152597, 0.077546, -0.369937, 0.029409, 0.368359, 0.368359, 0.098388, 0.126492, 0.139691, 0.381486, 0.070391, 0.095077, 0.095077, 0.088718, 0.088718, 0.058158, 0.058158]"
CC(C)(C)OC(=O)N1CCC2(CCC(O)O2)CC1,"[-0.431296, 0.452678, -0.431296, -0.431296, -0.347366, 0.690641, -0.684511, -0.250383, 9.3e-05, -0.245173, 0.3216, -0.209471, -0.230848, 0.43919, -0.687767, -0.442547, -0.245173, 9.3e-05, 0.12513, 0.12513, 0.12513, 0.12513, 0.12513, 0.12513, 0.12513, 0.12513, 0.12513, 0.075929, 0.075929, 0.105444, 0.105444, 0.098348, 0.098348, 0.104926, 0.104926, 0.039279, 0.435344, 0.105444, 0.105444, 0.075929, 0.075929]"
CC1=N[C@@H](c2ccccc2C(F)(F)F)C(=[NH2+])N1C,"[-0.444374, 0.442313, -0.519559, 0.001985, 0.065506, -0.124447, -0.061637, -0.077147, -0.084939, -0.17996, 0.759439, -0.249241, -0.249241, -0.249241, 0.419382, -0.547517, -0.088299, -0.238713, 0.16966, 0.16966, 0.16966, 0.157964, 0.12483, 0.123527, 0.124555, 0.131455, 0.404802, 0.404802, 0.148258, 0.148258, 0.148258]"
O=c1c2ccccc2ncn1Cc1cnnn1-c1ccccc1,"[-0.608705, 0.506291, -0.138123, -0.077444, -0.100584, -0.05198, -0.170044, 0.245322, -0.49836, 0.224135, -0.114179, -0.084419, 0.103113, -0.108629, -0.290069, -0.204245, 0.09119, 0.131714, -0.162918, -0.075799, -0.089327, -0.075799, -0.162918, 0.117356, 0.121659, 0.121524, 0.128759, 0.145673, 0.139669, 0.139669, 0.165485, 0.139903, 0.119487, 0.113203, 0.119487, 0.139903]"
CCC(C)(CCNC(=O)c1cncnc1C)c1ccccc1OC,"[-0.318833, -0.132555, 0.169242, -0.382847, -0.213167, 0.046956, -0.389404, 0.56614, -0.679441, -0.181598, 0.141356, -0.435882, 0.285246, -0.469011, 0.371979, -0.421738, -0.053351, -0.130381, -0.146052, -0.086732, -0.248599, 0.212151, -0.181642, -0.143203, 0.098759, 0.098759, 0.098759, 0.070589, 0.070589, 0.104108, 0.104108, 0.104108, 0.085875, 0.085875, 0.070567, 0.070567, 0.349371, 0.124742, 0.100402, 0.14503, 0.14503, 0.14503, 0.106449, 0.103757, 0.10754, 0.122691, 0.102888, 0.102888, 0.102888]"
O=C(N(N(C)C)C)c1cc(OC)c(OC)c(OC)c1,"[-0.673612, 0.496121, -0.043739, -0.06976, -0.255985, -0.2619, -0.254277, 0.003422, -0.269991, 0.189792, -0.217814, -0.125721, 0.014688, -0.231564, -0.139642, 0.186562, -0.194165, -0.130365, -0.290559, 0.122839, 0.117633, 0.099989, 0.120347, 0.096363, 0.12039, 0.126769, 0.131006, 0.114441, 0.141119, 0.102405, 0.102559, 0.100725, 0.094686, 0.096909, 0.109458, 0.106888, 0.106319, 0.115202, 0.142463]"
Nc1cccc2c1CC(C[NH3+])(c1ccccc1F)C2,"[-0.706607, 0.249456, -0.25192, -0.100367, -0.219296, 0.081681, -0.072917, -0.22029, 0.116199, -0.024108, -0.422936, -0.067753, -0.133017, -0.120928, -0.076791, -0.228453, 0.242109, -0.138465, -0.235779, 0.344104, 0.344104, 0.121685, 0.102144, 0.112106, 0.102681, 0.102681, 0.114529, 0.114529, 0.388888, 0.388888, 0.388888, 0.121098, 0.110664, 0.113077, 0.142554, 0.108781, 0.108781]"
CCN1C(=O)c2cccc3c(Cl)cc(S(N)(=O)=O)c1c23,"[-0.346911, 0.050486, -0.16601, 0.507784, -0.553492, -0.08491, -0.042113, -0.077002, -0.094439, 0.03788, 0.102746, -0.110388, -0.157709, -0.175122, 1.284818, -0.777832, -0.670099, -0.670099, 0.157592, -0.041069, 0.112671, 0.112671, 0.112671, 0.07795, 0.07795, 0.131268, 0.127767, 0.124443, 0.134408, 0.407046, 0.407046]"
Clc1cc2c(cc1)OCC(=O)N2OC(=O)CCCC,"[-0.136973, 0.148459, -0.218981, 0.049407, 0.175828, -0.17224, -0.15072, -0.222412, -0.083988, 0.507452, -0.539954, -0.026542, -0.207556, 0.642965, -0.558165, -0.297421, -0.099682, -0.072594, -0.329676, 0.142656, 0.155227, 0.140956, 0.141019, 0.141019, 0.135873, 0.135873, 0.079686, 0.079686, 0.070099, 0.070099, 0.1002, 0.1002, 0.1002]"
Cc1ccccc1C(=O)C=c1[nH]c(=O)c(=Cc2cccc(O)c2)s1,"[-0.377094, 0.138412, -0.161597, -0.09607, -0.10772, -0.119014, -0.097475, 0.487467, -0.585968, -0.396877, 0.272656, -0.374015, 0.579693, -0.607281, -0.125982, -0.063169, 0.124717, -0.194119, -0.05873, -0.257401, 0.34879, -0.568584, -0.285181, 0.015402, 0.122104, 0.122104, 0.122104, 0.114599, 0.109154, 0.110063, 0.115748, 0.170835, 0.402853, 0.142837, 0.116926, 0.111335, 0.143326, 0.465647, 0.139502]"
O=C1N=C(Nc2cc(OC)ccc2)C(CC)(CC)C(=O)N1,"[-0.716146, 0.750239, -0.721166, 0.462788, -0.321652, 0.232327, -0.300893, 0.281927, -0.237458, -0.130704, -0.242989, -0.045147, -0.214632, -0.078215, -0.10316, -0.323149, -0.109365, -0.328575, 0.590663, -0.564476, -0.522468, 0.374962, 0.151201, 0.103663, 0.103746, 0.114104, 0.133643, 0.117855, 0.13251, 0.096859, 0.091608, 0.109681, 0.120338, 0.110239, 0.075707, 0.087769, 0.101372, 0.104811, 0.106045, 0.406139]"
CC1(C)CC(=O)c2c(oc(-c3ccccc3)nc2=O)C1,"[-0.393628, 0.258072, -0.393628, -0.335683, 0.543644, -0.571179, -0.336304, 0.403944, -0.198096, 0.471716, -0.048401, -0.083711, -0.09783, -0.055756, -0.09783, -0.083711, -0.558904, 0.628809, -0.621667, -0.311416, 0.116855, 0.116855, 0.116855, 0.116855, 0.116855, 0.116855, 0.135079, 0.135079, 0.118799, 0.122285, 0.118569, 0.122285, 0.118799, 0.154768, 0.154768]"
CC(C)CC(C[NH3+])NC(=O)c1ccc(I)cc1,"[-0.365797, 0.135773, -0.365797, -0.239092, 0.145763, -0.01, -0.426526, -0.424708, 0.551002, -0.652962, -0.053253, -0.091392, -0.120315, 0.068572, -0.108996, -0.120315, -0.091392, 0.103165, 0.103165, 0.103165, 0.038361, 0.103165, 0.103165, 0.103165, 0.090154, 0.090154, 0.089805, 0.099047, 0.099047, 0.392916, 0.392916, 0.392916, 0.347333, 0.126467, 0.132431, 0.132431, 0.126467]"
COc1cc(C2C[NH2+]CC(C)(C)C2)cc(OC)c1OC,"[-0.129237, -0.228905, 0.185561, -0.303183, 0.109168, -0.024696, -0.037628, -0.187899, -0.065106, 0.210389, -0.391974, -0.391974, -0.217129, -0.303183, 0.185561, -0.228905, -0.129237, 0.006144, -0.233464, -0.144227, 0.102121, 0.102121, 0.102121, 0.134026, 0.080974, 0.10831, 0.10831, 0.370648, 0.370648, 0.106312, 0.106312, 0.114692, 0.114692, 0.114692, 0.114692, 0.114692, 0.114692, 0.089764, 0.089764, 0.134026, 0.102121, 0.102121, 0.102121, 0.106649, 0.106649, 0.106649]"
O=C1CC(C(=O)Nc2ccccc2)NC(N2CCc3ccccc32)=N1,"[-0.702625, 0.64939, -0.330168, 0.071495, 0.54354, -0.590602, -0.417365, 0.240412, -0.203848, -0.083232, -0.121688, -0.085495, -0.199596, -0.428682, 0.528397, -0.143703, -0.015654, -0.17058, 0.03022, -0.144961, -0.122198, -0.092422, -0.190407, 0.136123, -0.668143, 0.145755, 0.151967, 0.101421, 0.361846, 0.136604, 0.108862, 0.105799, 0.111648, 0.122347, 0.316094, 0.096262, 0.094169, 0.104084, 0.10448, 0.120102, 0.10698, 0.110996, 0.112377]"
N#CCn1nnc(CO)c1C(c1ccccc1)c1ccccc1,"[-0.482992, 0.352151, -0.119806, 0.114924, -0.196871, -0.298976, 0.056972, 0.099187, -0.607459, 0.031898, -0.095649, 0.070438, -0.144456, -0.088798, -0.107588, -0.084415, -0.145237, 0.07911, -0.146705, -0.087931, -0.104487, -0.084091, -0.145966, 0.193395, 0.193395, 0.070427, 0.070427, 0.423481, 0.104229, 0.109556, 0.107572, 0.106443, 0.107572, 0.109556, 0.109556, 0.107572, 0.106443, 0.107572, 0.109556]"
COC(=O)c1cc(O)c2c(c1)Oc1nc3ccccc3nc1O2,"[-0.131038, -0.235094, 0.598564, -0.608772, -0.040582, -0.244889, 0.273678, -0.513781, 0.039175, 0.165745, -0.213278, -0.183753, 0.300334, -0.415459, 0.172234, -0.158829, -0.080769, -0.080769, -0.158829, 0.172234, -0.412652, 0.303522, -0.17289, 0.114231, 0.114231, 0.114231, 0.154044, 0.474563, 0.155747, 0.129724, 0.119702, 0.119702, 0.129724]"
O=C1N(CCOC)C(=O)C(C(=O)NCCOC)C1=O,"[-0.478251, 0.416507, -0.174743, -0.062578, 0.035777, -0.291619, -0.135103, 0.560737, -0.523655, -0.387298, 0.601455, -0.660474, -0.388069, 0.000366, 0.037277, -0.308432, -0.133871, 0.405684, -0.385791, 0.114218, 0.114141, 0.070336, 0.082091, 0.107693, 0.089576, 0.093574, 0.247339, 0.36818, 0.080301, 0.086988, 0.063996, 0.06963, 0.088163, 0.105995, 0.089858]"
CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1,"[-0.388612, 0.245607, -0.192785, -0.064272, 0.309149, -0.578719, 0.154407, -0.165541, -0.118654, -0.104591, -0.186743, 0.155803, -0.324391, 0.575879, -0.731508, -0.449173, 0.365526, -0.419357, -0.419357, -0.27905, 0.13777, 0.13777, 0.13777, 0.124905, 0.109756, 0.109383, 0.132451, 0.380608, 0.353213, 0.123227, 0.123227, 0.123227, 0.123227, 0.123227, 0.123227, 0.126698, 0.126698]"
CNC(=O)OCc1onc(-c2ccccc2)c1COC(=O)NC,"[-0.14928, -0.420433, 0.728556, -0.727046, -0.29718, 0.003122, 0.189758, -0.056182, -0.34727, 0.158047, 0.043402, -0.130078, -0.088628, -0.093673, -0.088628, -0.130078, -0.141894, 0.078051, -0.310998, 0.731563, -0.704769, -0.406654, -0.14928, 0.102729, 0.102729, 0.102729, 0.358557, 0.109301, 0.109301, 0.119942, 0.111331, 0.112599, 0.111331, 0.119942, 0.091169, 0.091169, 0.358557, 0.102729, 0.102729, 0.102729]"
CC([NH3+])(C[NH+](Cc1cccs1)C1CC1)C1CC1,"[-0.449887, 0.325069, -0.502765, -0.156849, -0.001305, -0.075983, -0.015267, -0.15305, -0.1157, -0.18548, 0.066618, 0.064049, -0.247838, -0.247838, -0.118031, -0.228093, -0.228093, 0.152994, 0.152994, 0.152994, 0.401852, 0.401852, 0.401852, 0.145252, 0.145252, 0.317326, 0.142794, 0.142794, 0.134192, 0.133744, 0.167436, 0.119258, 0.139226, 0.139226, 0.139226, 0.139226, 0.115421, 0.121383, 0.121383, 0.121383, 0.121383]"
Clc1ncc(-c2ccccc2)cc1Cn1nnc(C=O)c1,"[-0.111421, 0.249551, -0.415544, 0.079935, 0.023297, 0.054591, -0.143123, -0.093227, -0.10072, -0.093227, -0.143123, -0.106369, -0.010234, -0.095603, 0.168739, -0.150997, -0.290408, 0.031418, 0.344888, -0.508448, -0.076277, 0.111021, 0.113155, 0.111074, 0.108764, 0.111074, 0.113155, 0.147613, 0.143018, 0.143018, 0.083993, 0.200415]"
CCCC1CN(C(=O)C2(COC)CC2)CC1Nc1noc(C)n1,"[-0.329235, -0.06684, -0.157085, -0.037298, -0.061516, -0.123499, 0.479869, -0.677072, 0.001847, 0.041393, -0.269586, -0.139991, -0.236105, -0.236105, -0.081081, 0.136856, -0.424867, 0.504752, -0.475285, -0.119446, 0.526026, -0.459875, -0.610649, 0.097923, 0.097923, 0.097923, 0.063774, 0.063774, 0.076771, 0.076771, 0.085978, 0.081977, 0.081977, 0.055166, 0.055166, 0.093112, 0.093112, 0.093112, 0.122687, 0.122687, 0.122687, 0.122687, 0.083841, 0.083841, 0.071509, 0.360025, 0.170124, 0.170124, 0.170124]"
CC(C[NH3+])c1cnc2ccc(Br)cc2c1,"[-0.371604, 0.009425, 0.011786, -0.432681, 0.034802, 0.076675, -0.445446, 0.200846, -0.142442, -0.124617, 0.115999, -0.13439, -0.183683, 0.055809, -0.137156, 0.113906, 0.117693, 0.121623, 0.082493, 0.104968, 0.093057, 0.386945, 0.400745, 0.398466, 0.097781, 0.129167, 0.136862, 0.143743, 0.139228]"
O=C1Nc2c(nccc2)N([C@H](CC)C)c2ncccc21,"[-0.682387, 0.585039, -0.399122, 0.108399, 0.248358, -0.360991, 0.076899, -0.150088, -0.123284, -0.27643, 0.192169, -0.129377, -0.317745, -0.395796, 0.335091, -0.400415, 0.122191, -0.168897, -0.021187, -0.18759, 0.388875, 0.094341, 0.130261, 0.150616, 0.051515, 0.075013, 0.075013, 0.101731, 0.101731, 0.101731, 0.103087, 0.103087, 0.103087, 0.101047, 0.133812, 0.130216]"
O=C([O-])CSc1nccnc1N1CCCCC1,"[-0.826858, 0.747032, -0.847946, -0.287528, -0.132068, 0.100481, -0.326585, 0.025988, 0.070672, -0.34686, 0.270136, -0.231683, -0.017677, -0.151382, -0.118378, -0.146603, -0.030819, 0.133312, 0.163231, 0.112751, 0.108669, 0.072019, 0.075451, 0.079509, 0.0629, 0.066522, 0.070124, 0.079911, 0.084027, 0.069199, 0.072456]"
CC1=Cc2scc(S(N)(=O)=O)c2S1(=O)=O,"[-0.352224, 0.003244, -0.135762, 0.021706, 0.241776, -0.18225, -0.10516, 1.290005, -0.805385, -0.658286, -0.658286, -0.182482, 1.099329, -0.614645, -0.614645, 0.145793, 0.145793, 0.145793, 0.189685, 0.205444, 0.410278, 0.410278]"
c1nnc2nc(N3CCOCC3)nc(N3CCOCC3)n12,"[0.114023, -0.310499, -0.490913, 0.480643, -0.62344, 0.521285, -0.104943, -0.064609, 0.047602, -0.357751, 0.047602, -0.064609, -0.548725, 0.484947, -0.162376, -0.072432, 0.043042, -0.344566, 0.043042, -0.072432, -0.169089, 0.164148, 0.097966, 0.097966, 0.077224, 0.077224, 0.077224, 0.077224, 0.097966, 0.097966, 0.104752, 0.104752, 0.080069, 0.080069, 0.080069, 0.080069, 0.104752, 0.104752]"
CN(C)c1ncc(Br)c(N(C)C)c1C#N,"[-0.220781, -0.179234, -0.220781, 0.329292, -0.378898, 0.098534, -0.027019, -0.056375, 0.175022, -0.140132, -0.22382, -0.22382, -0.141811, 0.34095, -0.510376, 0.105877, 0.105877, 0.105877, 0.105877, 0.105877, 0.105877, 0.125766, 0.103037, 0.103037, 0.103037, 0.103037, 0.103037, 0.103037]"
S(=O)(=O)(OC[C@H]1O[C@H](OC(C)C)C=CC1=O)c1ccc(C)cc1,"[1.229028, -0.615298, -0.615298, -0.370536, 0.048009, 0.045653, -0.366641, 0.348486, -0.392902, 0.296772, -0.405924, -0.405924, -0.072494, -0.220653, 0.46917, -0.525668, -0.150448, -0.063504, -0.144414, 0.191146, -0.391352, -0.144414, -0.063504, 0.102544, 0.102544, 0.089538, 0.05918, 0.027071, 0.119772, 0.119772, 0.119772, 0.119772, 0.119772, 0.119772, 0.149958, 0.151817, 0.13136, 0.132848, 0.130336, 0.130336, 0.130336, 0.132848, 0.13136]"
OC[C@H]([NH2+][C@@H](c1nc2c(cc1)cccc2)CC=C)c1ccccc1,"[-0.590066, 0.05595, 0.051457, -0.259107, 0.076679, 0.221655, -0.417895, 0.205452, 0.026352, -0.066535, -0.186663, -0.135159, -0.093997, -0.077079, -0.174537, -0.183723, -0.023176, -0.340371, 0.035902, -0.14445, -0.091165, -0.094406, -0.088758, -0.140908, 0.416969, 0.09055, 0.080313, 0.114137, 0.351655, 0.338725, 0.130094, 0.125625, 0.135576, 0.118316, 0.111564, 0.115129, 0.121859, 0.112843, 0.108276, 0.105638, 0.140616, 0.134661, 0.132754, 0.111146, 0.107774, 0.108299, 0.122032]"
Cn1ncc(Br)c1-c1ccc(N)nc1,"[-0.247386, 0.182192, -0.391833, -0.045021, -0.05965, -0.077838, 0.039213, -0.005323, -0.05146, -0.215559, 0.464921, -0.827629, -0.492726, 0.080802, 0.133468, 0.133468, 0.133468, 0.152143, 0.133299, 0.145978, 0.355077, 0.355077, 0.105321]"
O=c1c(CO)coc2ccc(Br)cc12,"[-0.600489, 0.425192, -0.168791, 0.127094, -0.61871, 0.111083, -0.142712, 0.245633, -0.171744, -0.092434, 0.099341, -0.126361, -0.121035, -0.122584, 0.073173, 0.073173, 0.442353, 0.132395, 0.158466, 0.142599, 0.134358]"
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]"
Cc1cccc(OCC(O)COC2CCOCC2)c1F,"[-0.358118, 0.063852, -0.18675, -0.087902, -0.224546, 0.150422, -0.272916, 0.015747, 0.192859, -0.61383, -0.025351, -0.343749, 0.215571, -0.240655, 0.087132, -0.369889, 0.087132, -0.240655, 0.110918, -0.139874, 0.122226, 0.122226, 0.122226, 0.114332, 0.110931, 0.120331, 0.093677, 0.093677, 0.052761, 0.407304, 0.077289, 0.077289, 0.04096, 0.096909, 0.096909, 0.059435, 0.059435, 0.059435, 0.059435, 0.096909, 0.096909]"
CS(=O)(=O)Nc1c(OC2CC2)cccc1C(=O)[O-],"[-0.55954, 1.329456, -0.670706, -0.670706, -0.549725, 0.144647, 0.16348, -0.277908, 0.167667, -0.270535, -0.270535, -0.189415, -0.095424, -0.11294, -0.140772, 0.695812, -0.818556, -0.766788, 0.212114, 0.212114, 0.212114, 0.319503, 0.074129, 0.126418, 0.126418, 0.126418, 0.126418, 0.131251, 0.115161, 0.11043]"
O=C1C(Cc2ccccc2)C(O)C=CN1CCC1C=c2ccccc2=N1,"[-0.647226, 0.530787, -0.175169, -0.184675, 0.10845, -0.155736, -0.096459, -0.114512, -0.096459, -0.155736, 0.268366, -0.654926, -0.277563, 0.002022, -0.122146, -0.028773, -0.184053, 0.153739, -0.141637, 0.016557, -0.117034, -0.107882, -0.041227, -0.190168, 0.262347, -0.579657, 0.112891, 0.09569, 0.09569, 0.111847, 0.107014, 0.106792, 0.107014, 0.111847, 0.046329, 0.441023, 0.131862, 0.139304, 0.09582, 0.09582, 0.097067, 0.097067, 0.106069, 0.146096, 0.122328, 0.116391, 0.119265, 0.125546]"
Nc1c(Br)ccc2cc(C(=O)[O-])oc12,"[-0.666861, 0.165893, -0.015087, -0.121435, -0.15005, -0.157393, 0.023182, -0.233143, 0.067711, 0.66065, -0.804894, -0.807522, -0.184554, 0.10451, 0.345018, 0.357826, 0.125181, 0.124205, 0.166763]"
CCN1C(=O)C(C)(CC)N(C)c2ccc(C(C)=O)cc21,"[-0.354216, 0.033321, -0.138018, 0.460375, -0.608654, 0.149359, -0.407212, -0.141825, -0.322056, -0.163426, -0.22321, 0.127631, -0.188936, -0.082243, -0.0764, 0.542528, -0.471546, -0.614693, -0.183186, 0.082871, 0.116971, 0.116971, 0.116971, 0.087113, 0.087113, 0.132651, 0.132651, 0.132651, 0.087147, 0.087147, 0.104914, 0.104914, 0.104914, 0.11636, 0.11636, 0.11636, 0.133736, 0.111585, 0.154327, 0.154327, 0.154327, 0.110028]"
CC(=O)Nc1nn2c(=O)c(C(C)(C)C)n[nH]c2c1C#N,"[-0.503242, 0.697217, -0.629885, -0.416879, 0.378337, -0.420951, 0.015337, 0.457923, -0.531839, 0.018623, 0.240015, -0.387902, -0.387902, -0.387902, -0.141485, -0.149374, 0.274364, -0.261134, 0.362312, -0.511287, 0.168537, 0.168537, 0.168537, 0.364093, 0.114577, 0.114577, 0.114577, 0.114577, 0.114577, 0.114577, 0.114577, 0.114577, 0.114577, 0.384759]"
OCC1c2ccccc2C(CO)c2c1ccc1ccccc21,"[-0.6274, 0.115152, -0.082489, 0.029422, -0.152718, -0.108358, -0.108358, -0.145552, 0.029422, -0.066282, 0.120883, -0.615461, -0.021644, 0.026753, -0.14975, -0.14394, 0.058625, -0.145677, -0.107413, -0.093572, -0.14394, 0.021786, 0.421395, 0.057913, 0.057913, 0.087595, 0.105972, 0.105988, 0.105988, 0.105972, 0.083676, 0.049721, 0.049721, 0.421395, 0.120065, 0.103302, 0.112761, 0.109105, 0.108728, 0.103302]"
N#CCCC(C#N)Cn1cnc2c(Cl)cc(Cl)cc2c1=O,"[-0.567724, 0.39915, -0.191788, -0.138036, -0.029422, 0.344903, -0.525164, -0.072244, -0.10768, 0.220312, -0.464297, 0.176288, 0.108693, -0.102997, -0.190043, 0.170336, -0.112697, -0.153868, -0.090681, 0.502303, -0.602511, 0.158859, 0.158859, 0.111283, 0.111283, 0.15381, 0.131642, 0.131642, 0.152386, 0.175029, 0.142373]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncccc1O2,"[-0.432422, 0.453813, -0.432422, -0.432422, -0.348196, 0.689383, -0.685681, -0.236919, -0.001548, -0.25013, 0.321389, -0.25013, -0.001548, -0.369112, 0.487333, -0.568259, -0.024071, -0.375682, 0.087135, -0.083689, -0.151847, 0.251815, -0.282901, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.125452, 0.08056, 0.08056, 0.118406, 0.118406, 0.118406, 0.118406, 0.08056, 0.08056, 0.157258, 0.157258, 0.098045, 0.140458, 0.158155]"
Clc1nnc(-c2ccccc2Br)o1,"[0.012696, 0.403818, -0.34473, -0.308581, 0.369683, -0.057815, -0.080721, -0.093776, -0.05275, -0.139015, 0.092712, -0.101864, -0.224389, 0.129854, 0.125335, 0.128427, 0.141118]"
CCOC(=O)NC1([NH2+]Cc2ccccc2)Oc2ccccc2O1,"[-0.36172, 0.124424, -0.317679, 0.778659, -0.644496, -0.602912, 0.700513, -0.315313, -0.047354, 0.065177, -0.145129, -0.09381, -0.094821, -0.09381, -0.145129, -0.306444, 0.154272, -0.184738, -0.103394, -0.103394, -0.184738, 0.154272, -0.306444, 0.119081, 0.119081, 0.119081, 0.074482, 0.074482, 0.410404, 0.389692, 0.389692, 0.126272, 0.126272, 0.128518, 0.109899, 0.110648, 0.109899, 0.128518, 0.155483, 0.113513, 0.113513, 0.155483]"
CS(=O)(=O)c1csc(-c2nnc(O)o2)c1-n1cccc1,"[-0.562432, 1.223649, -0.672763, -0.672763, -0.20403, -0.140631, 0.236068, -0.1822, 0.359055, -0.305426, -0.47566, 0.646908, -0.487773, -0.263207, 0.174054, -0.007219, -0.084335, -0.206692, -0.206692, -0.084335, 0.216332, 0.216332, 0.216332, 0.209997, 0.511616, 0.132557, 0.140351, 0.140351, 0.132557]"
CN1c2ccccc2C(N2CCCC2=O)CC1c1ccccc1,"[-0.221223, -0.159114, 0.148606, -0.209134, -0.0888, -0.148945, -0.129427, -0.062777, 0.113507, -0.18361, -0.016926, -0.123842, -0.264505, 0.552487, -0.709838, -0.238269, 0.087365, 0.050422, -0.144864, -0.097859, -0.112259, -0.097859, -0.144864, 0.104216, 0.104216, 0.104216, 0.113513, 0.105771, 0.106598, 0.1063, 0.072186, 0.076058, 0.076058, 0.089327, 0.089327, 0.124668, 0.124668, 0.104174, 0.104174, 0.057133, 0.108815, 0.107414, 0.106668, 0.107414, 0.108815]"
Cc1nc(-c2ccccc2F)ncc1Br,"[-0.415739, 0.340075, -0.449031, 0.398941, -0.134556, -0.080457, -0.120668, -0.048547, -0.230226, 0.292003, -0.169017, -0.413361, 0.108886, -0.047533, -0.078966, 0.143115, 0.143115, 0.143115, 0.105763, 0.11783, 0.119005, 0.149571, 0.126682]"
Cc1cn2nc(N3CCC3c3ccccc3)sc2n1,"[-0.384236, 0.244445, -0.231722, 0.171232, -0.407448, 0.255131, -0.169363, 0.002027, -0.197701, 0.101472, 0.046377, -0.149422, -0.093806, -0.110386, -0.088684, -0.149352, 0.007435, 0.189095, -0.594676, 0.127515, 0.127515, 0.127515, 0.170806, 0.088174, 0.088174, 0.107716, 0.107716, 0.080285, 0.108241, 0.106606, 0.104474, 0.106606, 0.108241]"
CC(C)(C)C1C(=O)Nc2ccc(Br)cc21,"[-0.39375, 0.276709, -0.39375, -0.39375, -0.205824, 0.585591, -0.641193, -0.40944, 0.187147, -0.18053, -0.137085, 0.092034, -0.1607, -0.176666, 0.015036, 0.112536, 0.112536, 0.112536, 0.112536, 0.112536, 0.112536, 0.112536, 0.112536, 0.112536, 0.13291, 0.384656, 0.140259, 0.130412, 0.135108]"
O=C(C[NH+]1CCC(c2nnc(C3CC3)s2)CC1)Nc1nccs1,"[-0.554553, 0.581278, -0.209369, 0.00983, -0.0466, -0.171497, -0.028535, 0.171348, -0.294852, -0.310325, 0.192188, -0.074672, -0.209642, -0.209642, 0.026626, -0.171497, -0.0466, -0.399221, 0.333466, -0.489085, 0.050341, -0.245155, 0.054483, 0.187176, 0.187176, 0.322392, 0.128714, 0.128714, 0.105897, 0.105897, 0.105097, 0.120044, 0.121217, 0.121217, 0.121217, 0.121217, 0.105897, 0.105897, 0.128714, 0.128714, 0.393331, 0.123035, 0.180124]"
CS(=O)c1sc(Br)c2c1C(=O)CC(C)(C)C2,"[-0.472942, 0.690137, -0.723561, -0.126552, 0.15895, -0.055787, -0.012789, 0.065654, -0.113398, 0.511749, -0.558095, -0.320339, 0.247534, -0.390971, -0.390971, -0.220903, 0.180301, 0.180301, 0.180301, 0.135019, 0.135019, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.11519, 0.105103, 0.105103]"
CC(Cn1c(=O)oc2ccccc12)NC(=O)c1nccc2ccccc12,"[-0.389865, 0.200933, -0.078975, -0.163908, 0.663724, -0.634, -0.273056, 0.174391, -0.188074, -0.098921, -0.106439, -0.164329, 0.070773, -0.415216, 0.527251, -0.642669, 0.096428, -0.387853, 0.076778, -0.176795, 0.10037, -0.14574, -0.072043, -0.087139, -0.124069, 0.005074, 0.124683, 0.124683, 0.124683, 0.061682, 0.110473, 0.110473, 0.152872, 0.113337, 0.116027, 0.141888, 0.344486, 0.095597, 0.138883, 0.124106, 0.116198, 0.117863, 0.115435]"
Clc1c(/C(=N/NC(=O)c2ccncc2)C)cccc1,"[-0.116484, 0.115916, -0.052597, 0.283082, -0.289742, -0.235754, 0.538205, -0.641066, 0.001668, -0.152699, 0.113694, -0.412729, 0.113694, -0.152699, -0.431822, -0.110424, -0.09951, -0.072886, -0.162799, 0.317789, 0.145921, 0.101602, 0.101602, 0.145921, 0.151368, 0.151368, 0.151368, 0.1235, 0.11606, 0.119568, 0.138888]"
Cc1[nH+]c2c(Cl)ccc(Cl)c2c(N(C)C)c1CC[NH3+],"[-0.420197, 0.298653, -0.312195, 0.168743, 0.051947, -0.087327, -0.112922, -0.15547, 0.123708, -0.090253, -0.130571, 0.207354, 0.083784, -0.254196, -0.254196, -0.130383, -0.194797, 0.036719, -0.436689, 0.157017, 0.157017, 0.157017, 0.34649, 0.159463, 0.153547, 0.141312, 0.141312, 0.141312, 0.141312, 0.141312, 0.141312, 0.120399, 0.120399, 0.099905, 0.099905, 0.396418, 0.396418, 0.396418]"
C=CCNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1n[nH]c(Cc2ccccc2)n1,"[-0.35491, -0.061804, 0.036687, -0.411617, 0.565725, -0.676667, -0.158496, 0.01167, -0.16006, -0.15604, 0.006706, -0.201488, -0.085854, 0.332562, -0.400215, -0.163388, 0.378244, -0.258425, 0.111616, -0.157563, -0.091856, -0.113666, -0.091856, -0.157563, -0.607073, 0.139595, 0.139595, 0.102844, 0.083241, 0.083241, 0.353993, 0.090458, 0.068912, 0.075182, 0.075182, 0.076357, 0.076357, 0.066037, 0.090132, 0.090132, 0.081849, 0.369027, 0.128902, 0.128902, 0.112783, 0.106961, 0.105907, 0.106961, 0.112783]"
OCCc1nnc(Cc2c(Cl)cccc2Cl)o1,"[-0.636326, 0.153384, -0.269655, 0.429474, -0.385818, -0.37834, 0.419167, -0.263648, -0.005123, 0.116748, -0.10955, -0.169559, -0.046326, -0.169559, 0.116748, -0.10955, -0.228167, 0.445398, 0.052093, 0.052093, 0.139847, 0.139847, 0.152134, 0.152134, 0.138872, 0.124815, 0.138872]"
CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,"[-0.366506, 0.119609, -0.274288, 0.608636, -0.581748, -0.180588, 1.079822, -0.625451, -0.625451, -0.127621, -0.051718, -0.150253, 0.184143, -0.122629, -0.150253, -0.051718, -0.196727, -0.196727, 0.121425, 0.121425, 0.121425, 0.078043, 0.078043, 0.138084, 0.157716, 0.157716, 0.138084, 0.149376, 0.149376, 0.149376, 0.149376]"
C=CCN1C(=O)c2ccccc2N[C@@H]1[C@@H]1CCOC1,"[-0.332342, -0.056106, -0.023696, -0.190978, 0.51268, -0.687409, -0.175859, -0.069197, -0.15159, -0.05435, -0.218282, 0.244271, -0.450871, 0.212211, -0.08179, -0.17894, 0.086474, -0.372751, 0.047801, 0.141177, 0.141177, 0.108418, 0.091026, 0.091026, 0.104887, 0.109616, 0.111232, 0.135227, 0.335336, 0.070356, 0.077445, 0.089474, 0.089474, 0.055379, 0.055379, 0.067048, 0.067048]"
S([C@@H](C(=O)N[C@@](C#N)(C(C)C)C)C)C1CCCC1,"[-0.237364, -0.062599, 0.569481, -0.645141, -0.461912, 0.253486, 0.316858, -0.525389, 0.059571, -0.366468, -0.366468, -0.414025, -0.332317, 0.046406, -0.152204, -0.114071, -0.114071, -0.152204, 0.131759, 0.346529, 0.075261, 0.117572, 0.117572, 0.117572, 0.117572, 0.117572, 0.117572, 0.139328, 0.139328, 0.139328, 0.121401, 0.121401, 0.121401, 0.079506, 0.076814, 0.076814, 0.067626, 0.067626, 0.067626, 0.067626, 0.076814, 0.076814]"
Cc1noc2nc3c(c(-c4nc(C5CCOC5)no4)c12)CCC3,"[-0.39894, 0.279032, -0.313752, -0.096191, 0.35307, -0.462013, 0.277566, 0.016664, -0.012855, 0.392802, -0.49685, 0.34028, -0.05466, -0.175126, 0.086169, -0.361735, 0.055997, -0.305815, -0.0677, -0.159707, -0.161881, -0.10465, -0.206275, 0.148591, 0.148591, 0.148591, 0.107024, 0.100285, 0.100285, 0.056873, 0.056873, 0.065704, 0.065704, 0.095884, 0.095884, 0.081488, 0.081488, 0.111653, 0.111653]"
Cc1ccccc1-n1nnnc1C(C)(C)[NH2+]Cc1ccco1,"[-0.376125, 0.107666, -0.148622, -0.073918, -0.089934, -0.150191, 0.052731, 0.09285, -0.161642, -0.104147, -0.306338, 0.181904, 0.298642, -0.438368, -0.438368, -0.2545, -0.082321, 0.17056, -0.232092, -0.20268, 0.03074, -0.170485, 0.129964, 0.129964, 0.129964, 0.124255, 0.116216, 0.119596, 0.148688, 0.15419, 0.15419, 0.15419, 0.15419, 0.15419, 0.15419, 0.35671, 0.35671, 0.153668, 0.153668, 0.169778, 0.150234, 0.130081]"
Cc1nccnc1C1C([NH3+])CCC[NH+]1Cc1ccccc1,"[-0.43748, 0.265467, -0.371386, 0.082561, 0.061048, -0.326125, 0.07649, -0.025192, 0.147425, -0.461182, -0.194889, -0.131429, -0.060815, 0.02201, -0.108747, 0.066385, -0.14655, -0.091106, -0.09584, -0.091106, -0.14655, 0.155924, 0.155924, 0.155924, 0.119156, 0.117893, 0.145775, 0.09417, 0.400497, 0.400497, 0.400497, 0.113223, 0.113223, 0.100015, 0.100015, 0.111915, 0.111915, 0.314283, 0.131826, 0.131826, 0.129718, 0.11087, 0.111335, 0.11087, 0.129718]"
O(c1ccccc1)/C(=N\[C@H]1O[C@@H](CO)[C@@H]2OC(C)(C)O[C@H]12)NC#N,"[-0.293359, 0.269512, -0.223262, -0.069329, -0.134714, -0.069329, -0.223262, 0.590061, -0.573441, 0.29733, -0.354417, 0.104672, 0.067024, -0.626343, 0.106624, -0.399755, 0.555197, -0.471791, -0.471791, -0.393185, 0.092933, -0.418854, 0.510519, -0.605618, 0.14119, 0.111885, 0.10872, 0.111885, 0.14119, 0.064248, 0.072033, 0.065803, 0.065803, 0.438568, 0.07705, 0.138523, 0.138523, 0.138523, 0.138523, 0.138523, 0.138523, 0.094874, 0.410187]"
Cc1cc(C[NH2+]C2C[NH+](C(C)C)CC2C)ccc1S(C)(=O)=O,"[-0.396472, 0.191668, -0.20197, 0.111968, -0.068397, -0.220698, 0.108965, -0.121011, 0.016927, 0.191821, -0.397721, -0.397721, -0.081514, 0.013419, -0.365819, -0.15799, -0.067274, -0.18882, 1.216437, -0.555559, -0.689634, -0.689634, 0.133487, 0.133487, 0.133487, 0.13888, 0.138387, 0.138387, 0.361274, 0.361274, 0.120176, 0.147635, 0.147635, 0.322963, 0.094338, 0.127556, 0.127556, 0.127556, 0.127556, 0.127556, 0.127556, 0.123556, 0.123556, 0.106748, 0.113927, 0.113927, 0.113927, 0.154124, 0.126353, 0.212056, 0.212056, 0.212056]"
COCC(C)N(C)c1cnc(C(C)C)nc1CO,"[-0.135678, -0.26419, -0.005285, 0.131935, -0.38372, -0.208492, -0.22803, 0.03352, 0.100958, -0.44759, 0.397513, 0.033147, -0.34948, -0.34948, -0.480198, 0.190909, 0.059514, -0.603445, 0.092376, 0.092376, 0.092376, 0.067628, 0.067628, 0.054766, 0.118142, 0.118142, 0.118142, 0.104189, 0.104189, 0.104189, 0.106192, 0.06413, 0.107281, 0.107281, 0.107281, 0.107281, 0.107281, 0.107281, 0.081748, 0.081748, 0.396446]"
O=C([O-])CC(C(=O)N1CCOCC1)c1ccccn1,"[-0.845693, 0.744072, -0.820189, -0.285311, -0.1465, 0.506757, -0.654176, -0.144095, -0.071626, 0.045901, -0.336359, 0.045901, -0.071626, 0.235481, -0.193592, -0.015533, -0.146381, 0.108652, -0.426671, 0.1112, 0.1112, 0.111427, 0.095384, 0.095384, 0.06746, 0.06746, 0.06746, 0.06746, 0.095384, 0.095384, 0.141328, 0.121407, 0.12905, 0.094]"
CC#Cc1nnc(-c2ccc(C([NH3+])C(=O)[O-])cc2)o1,"[-0.334224, 0.14232, -0.298872, 0.447814, -0.349469, -0.334939, 0.356483, -0.01035, -0.091056, -0.131953, 0.061043, 0.020929, -0.445896, 0.666242, -0.795205, -0.762466, -0.131953, -0.091056, -0.211478, 0.161758, 0.161758, 0.161758, 0.125666, 0.132041, 0.128191, 0.388402, 0.388402, 0.388402, 0.132041, 0.125666]"
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]"
CCCc1c(Br)nnn1C(CC)C(=O)[O-],"[-0.322501, -0.065054, -0.18495, 0.080757, 0.06691, -0.047822, -0.34815, -0.177024, 0.118724, -0.025232, -0.111106, -0.328731, 0.678855, -0.793704, -0.79367, 0.103222, 0.103222, 0.103222, 0.069783, 0.069783, 0.105808, 0.105808, 0.112045, 0.082532, 0.082532, 0.104912, 0.104912, 0.104912]"
Clc1cc2[nH]c(=S)n3c2c(c1)C[NH+](CCC)C(C)C3=O,"[-0.124924, 0.170275, -0.247893, 0.194271, -0.307187, 0.40528, -0.603499, -0.178571, 0.027615, 0.052885, -0.220127, -0.112915, 0.012809, -0.044793, -0.115497, -0.318617, 0.034259, -0.385234, 0.528689, -0.484815, 0.181148, 0.404255, 0.160497, 0.173398, 0.1478, 0.322055, 0.117196, 0.125288, 0.091628, 0.093508, 0.10969, 0.106023, 0.10496, 0.159042, 0.137999, 0.143523, 0.139977]"
CCN1C(c2ccncc2)=NCC1c1ccccc1,"[-0.352635, 0.028451, -0.190682, 0.323583, 0.060514, -0.166918, 0.117359, -0.421002, 0.117359, -0.166918, -0.605521, -0.003041, 0.062178, 0.04064, -0.141227, -0.091742, -0.108515, -0.091742, -0.141227, 0.10855, 0.10855, 0.10855, 0.069644, 0.069644, 0.143624, 0.099789, 0.099789, 0.143624, 0.085373, 0.085373, 0.068846, 0.108977, 0.107233, 0.10731, 0.107233, 0.108977]"
COC(=O)C(O)C(O)Cn1cnc2c(N)ncnc12,"[-0.130894, -0.236403, 0.577703, -0.573169, 0.045544, -0.578892, 0.189409, -0.608374, -0.091997, -0.030647, 0.137015, -0.48777, -0.040282, 0.453609, -0.629345, -0.589231, 0.289351, -0.550803, 0.271191, 0.115691, 0.115691, 0.115691, 0.105808, 0.450267, 0.054919, 0.428718, 0.098794, 0.098794, 0.140184, 0.386219, 0.386219, 0.086993]"
O=C1OC(=O)C2=C1C(=O)C(=C1C=Cc3ccccc3N1)C2=O,"[-0.448335, 0.62507, -0.371967, 0.62507, -0.448335, -0.112756, -0.112756, 0.462321, -0.500598, -0.387506, 0.318512, -0.186481, -0.038839, 0.011591, -0.122663, -0.103139, -0.054473, -0.193974, 0.210681, -0.264872, 0.462321, -0.500598, 0.137369, 0.142753, 0.128716, 0.119632, 0.118811, 0.148488, 0.335957]"
CC1CCCN(C(=O)c2snc(S(C)(=O)=O)c2N)C1,"[-0.361723, 0.057903, -0.16353, -0.147462, -0.044474, -0.14598, 0.525117, -0.658435, -0.27398, 0.272982, -0.352381, -0.037241, 1.205732, -0.558346, -0.65415, -0.65415, 0.258688, -0.619797, -0.06217, 0.107368, 0.107368, 0.107368, 0.055278, 0.07892, 0.07892, 0.084728, 0.084728, 0.083643, 0.083643, 0.220242, 0.220242, 0.220242, 0.354068, 0.354068, 0.086284, 0.086284]"
CN(C)c1nc(=NCc2cccnc2)ss1,"[-0.231195, 0.03799, -0.231195, 0.307986, -0.522392, 0.371527, -0.458284, 0.009437, 0.043879, -0.08166, -0.135805, 0.089222, -0.431953, 0.045202, -0.130048, -0.045991, 0.125676, 0.125676, 0.125676, 0.125676, 0.125676, 0.125676, 0.087906, 0.087906, 0.112376, 0.125914, 0.094002, 0.10112]"
O=c1n(NC(=O)/C=C/c2ccccc2)c(C)nc2c1cccc2,"[-0.604143, 0.493209, -0.044348, -0.332989, 0.573008, -0.631706, -0.281455, -0.021352, 0.077169, -0.131269, -0.097721, -0.087625, -0.097721, -0.131269, 0.432721, -0.442881, -0.546638, 0.249744, -0.138262, -0.076319, -0.101028, -0.050988, -0.172158, 0.361295, 0.158258, 0.111747, 0.118602, 0.112027, 0.11046, 0.112027, 0.118602, 0.15683, 0.15683, 0.15683, 0.118329, 0.120597, 0.121201, 0.130385]"
P([O-])([O-])(=O)CCCN(O)C(=O)c1c(O)cccc1,"[1.358266, -1.034998, -1.034998, -1.052899, -0.401129, -0.098773, -0.07201, -0.027158, -0.434023, 0.480399, -0.534787, -0.200019, 0.337589, -0.507828, -0.238633, -0.04709, -0.152722, -0.071922, 0.091056, 0.091056, 0.06581, 0.06581, 0.086136, 0.086136, 0.379268, 0.392304, 0.139688, 0.110782, 0.115305, 0.109388]"
CCOC(=O)c1c(OC)nn(C)c1S(N)(=O)=O,"[-0.363322, 0.12291, -0.289491, 0.638557, -0.618176, -0.285984, 0.363953, -0.199931, -0.128353, -0.441841, 0.259635, -0.268672, -0.083859, 1.262297, -0.785703, -0.635974, -0.635974, 0.118687, 0.118687, 0.118687, 0.072893, 0.072893, 0.113569, 0.113569, 0.113569, 0.140327, 0.140327, 0.140327, 0.413197, 0.413197]"
O=C([O-])CSc1nc2ccccc2n2nnnc12,"[-0.819608, 0.758222, -0.820158, -0.301307, 0.00546, 0.143543, -0.341609, 0.164734, -0.148854, -0.074382, -0.061058, -0.156138, 0.085816, 0.124056, -0.14338, -0.092765, -0.3203, 0.192687, 0.141251, 0.141251, 0.13942, 0.120324, 0.123054, 0.139744]"
CN(Cc1ccccc1Cl)c1ccc2nnc(C3CCCO3)n2n1,"[-0.223501, -0.126905, -0.076649, 0.017702, -0.127078, -0.10086, -0.076814, -0.162552, 0.100536, -0.102285, 0.296506, -0.182159, -0.11787, 0.246818, -0.420692, -0.331374, 0.170276, 0.15887, -0.176789, -0.150465, 0.078762, -0.369334, 0.108734, -0.353218, 0.111137, 0.111137, 0.111137, 0.106612, 0.106612, 0.119104, 0.11258, 0.117983, 0.132815, 0.16632, 0.17662, 0.06931, 0.094901, 0.094901, 0.085643, 0.085643, 0.058943, 0.058943]"
O=C(OC)[C@]1(C)N2C(=[NH+]C)N(C)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@H]12,"[-0.504839, 0.546204, -0.21726, -0.129532, 0.152734, -0.40747, -0.270157, 0.427595, -0.294539, -0.178027, -0.106893, -0.230086, -0.088516, 0.120137, -0.177598, 0.529588, -0.551023, -0.157281, -0.208574, 0.513691, -0.521809, -0.208681, 0.128446, 0.114777, 0.112663, 0.155007, 0.142485, 0.1439, 0.330094, 0.132066, 0.121391, 0.119533, 0.141478, 0.128623, 0.12793, 0.115776, 0.110708, 0.106859, 0.160514, 0.128846, 0.130888, 0.132547, 0.177804]"
Cn1c(=O)oc2cc(N3CC(C)(C)[NH2+]C(C)(C)C3)ccc12,"[-0.203942, -0.12775, 0.666263, -0.655691, -0.280072, 0.200099, -0.304508, 0.188379, -0.157741, -0.126744, 0.342551, -0.427128, -0.427128, -0.335666, 0.342551, -0.427128, -0.427128, -0.126744, -0.211745, -0.142471, 0.032374, 0.127463, 0.127463, 0.127463, 0.163482, 0.099526, 0.099526, 0.139165, 0.139165, 0.139165, 0.139165, 0.139165, 0.139165, 0.364595, 0.364595, 0.139165, 0.139165, 0.139165, 0.139165, 0.139165, 0.139165, 0.099526, 0.099526, 0.130736, 0.135489]"
O=C1CC(c2ccccc2Br)C(=O)CN1,"[-0.738742, 0.612438, -0.289578, -0.121499, 0.04219, -0.133719, -0.092296, -0.080531, -0.142575, 0.055291, -0.100208, 0.4775, -0.549907, -0.105166, -0.387406, 0.133587, 0.133587, 0.161367, 0.128983, 0.114084, 0.120214, 0.130431, 0.125927, 0.125927, 0.380101]"
C[NH2+]C(C[NH3+])c1cc(Br)ccc1OC,"[-0.198944, -0.16981, 0.071713, -0.02579, -0.442477, -0.069763, -0.180005, 0.094495, -0.148723, -0.107717, -0.212563, 0.218517, -0.201012, -0.137399, 0.139844, 0.139844, 0.139844, 0.358063, 0.358063, 0.118558, 0.13702, 0.13702, 0.403071, 0.403071, 0.403071, 0.154989, 0.137604, 0.145601, 0.111272, 0.111272, 0.111272]"
CC1(C)CC2C(C1)C1(C)CC13C(=O)OCC3(O)C2O,"[-0.388398, 0.242078, -0.388398, -0.215083, -0.074196, -0.03682, -0.212135, 0.176688, -0.384616, -0.269489, -0.143355, 0.612496, -0.624761, -0.305089, -0.035236, 0.245808, -0.641336, 0.141247, -0.618082, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.105732, 0.083874, 0.083874, 0.081691, 0.070014, 0.085247, 0.085247, 0.121008, 0.121008, 0.121008, 0.138332, 0.138332, 0.110634, 0.110634, 0.440479, 0.062898, 0.43001]"
NC(=O)c1nnc2c(Br)cccc2c1Cl,"[-0.665079, 0.605908, -0.693436, -0.010946, -0.136419, -0.213149, 0.136165, 0.061114, -0.113159, -0.104453, -0.032359, -0.116525, 0.017117, 0.117793, -0.023225, 0.381368, 0.381368, 0.152291, 0.133366, 0.122259]"
O=C(OC1(CCCC)COC1)N[C@H]1C(=O)O[C@H]1C,"[-0.655963, 0.745761, -0.357884, 0.277512, -0.220849, -0.121106, -0.070503, -0.330148, -0.028463, -0.375533, -0.028463, -0.456261, -0.025967, 0.593069, -0.550204, -0.350361, 0.211218, -0.400551, 0.099405, 0.099405, 0.071345, 0.071345, 0.065125, 0.065125, 0.098066, 0.098066, 0.098066, 0.094124, 0.094124, 0.094124, 0.094124, 0.373974, 0.139505, 0.080671, 0.136033, 0.136033, 0.136033]"
s1n(C(=O)Nc2cc(F)ccc2)c(=O)c2c1cccc2,"[0.12343, -0.297244, 0.684343, -0.595181, -0.433765, 0.288292, -0.342076, 0.318307, -0.170196, -0.264743, -0.038214, -0.234008, 0.543981, -0.590213, -0.11187, 0.036973, -0.129706, -0.050348, -0.105905, -0.059197, 0.345361, 0.178487, 0.14692, 0.114534, 0.125786, 0.14271, 0.127739, 0.123098, 0.122704]"
O=C(OC)c1cc2c(c(/C=C/[C@H](CC)C)c1)cc(C(=[NH2+])N)cc2,"[-0.608023, 0.60165, -0.243415, -0.125145, -0.066525, -0.127745, 0.068456, 0.036508, 0.08454, -0.165391, -0.111043, 0.073706, -0.103324, -0.326575, -0.358781, -0.151005, -0.14757, -0.018782, 0.552206, -0.626036, -0.626707, -0.125502, -0.114179, 0.109338, 0.120332, 0.108143, 0.124227, 0.113224, 0.096627, 0.058566, 0.066573, 0.06852, 0.098195, 0.098294, 0.100045, 0.10374, 0.106703, 0.103607, 0.114629, 0.124967, 0.423659, 0.401469, 0.423432, 0.403866, 0.131374, 0.129151]"
Cc1csc(NC(=O)c2c(O)[nH]c3ccccc3c2=O)n1,"[-0.387368, 0.300958, -0.32089, 0.043451, 0.34774, -0.414496, 0.623405, -0.607507, -0.428923, 0.523635, -0.49299, -0.388302, 0.228499, -0.199329, -0.060442, -0.113365, -0.081482, -0.127137, 0.442819, -0.661948, -0.54265, 0.126647, 0.131664, 0.12751, 0.181666, 0.365541, 0.486032, 0.406229, 0.148133, 0.117909, 0.113942, 0.111049]"
CCC([NH+]1CCCC1)C(C)([NH3+])c1ccccc1F,"[-0.321407, -0.14335, -0.005524, 0.013455, -0.052498, -0.139639, -0.139639, -0.052498, 0.282813, -0.452824, -0.509589, -0.124146, -0.094986, -0.114766, -0.04966, -0.225742, 0.254557, -0.149035, 0.10725, 0.10725, 0.10725, 0.103894, 0.103894, 0.106395, 0.307446, 0.123396, 0.123396, 0.093698, 0.093698, 0.093698, 0.093698, 0.123396, 0.123396, 0.157647, 0.157647, 0.157647, 0.402289, 0.402289, 0.402289, 0.135921, 0.119036, 0.121437, 0.156529]"
COCc1noc(C2C=NC(c3ccccc3)=N2)n1,"[-0.129891, -0.292568, -0.010469, 0.33486, -0.300464, -0.065504, 0.399173, 0.009276, 0.145175, -0.416302, 0.383049, -0.00885, -0.096085, -0.094572, -0.071179, -0.094572, -0.096085, -0.493297, -0.514476, 0.099072, 0.099072, 0.099072, 0.100511, 0.100511, 0.192491, 0.164735, 0.104764, 0.116638, 0.114516, 0.116638, 0.104764]"
CC1(C)OC(CC[NH3+])CC(CC(=O)[O-])(C(C)(C)C)O1,"[-0.46933, 0.555115, -0.46933, -0.402383, 0.223708, -0.232268, 0.060041, -0.454347, -0.299757, 0.295395, -0.377197, 0.756173, -0.865963, -0.809232, 0.191124, -0.377761, -0.377761, -0.377761, -0.386634, 0.131684, 0.131684, 0.131684, 0.131684, 0.131684, 0.131684, 0.03052, 0.103859, 0.103859, 0.087978, 0.087978, 0.401044, 0.401044, 0.401044, 0.105264, 0.105264, 0.116907, 0.116907, 0.107377, 0.107377, 0.107377, 0.107377, 0.107377, 0.107377, 0.107377, 0.107377, 0.107377]"
COCC(C)(O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1,"[-0.13862, -0.265148, -0.045296, 0.339174, -0.432199, -0.626764, -0.05406, -0.373422, 0.508504, -0.658686, 0.288837, -0.433406, -0.433406, -0.316078, 0.278629, -0.209949, -0.137459, 0.118696, -0.166348, -0.137459, -0.209949, 0.094992, 0.094992, 0.094992, 0.0732, 0.0732, 0.12378, 0.12378, 0.12378, 0.418161, 0.08957, 0.08957, 0.312752, 0.140137, 0.140137, 0.140137, 0.140137, 0.140137, 0.140137, 0.141151, 0.134259, 0.134259, 0.141151]"
Cc1csc(C(O)(CC(=O)[O-])C(F)(F)C(F)(F)F)n1,"[-0.393412, 0.289445, -0.296147, 0.087561, 0.106839, 0.228406, -0.581402, -0.3684, 0.730805, -0.850211, -0.764928, 0.317146, -0.187643, -0.187643, 0.682748, -0.22947, -0.22947, -0.22947, -0.42951, 0.132097, 0.132097, 0.132097, 0.187685, 0.436545, 0.142117, 0.142117]"
Cc1nc(C2CC2)nc(NC2CCc3nnc(C(C)C)n3C2)c1F,"[-0.395574, 0.263706, -0.509205, 0.423902, -0.100153, -0.213265, -0.213265, -0.547361, 0.323496, -0.425376, 0.14111, -0.180745, -0.199415, 0.311828, -0.454766, -0.411451, 0.266065, 0.054514, -0.354494, -0.354494, -0.070686, -0.087867, 0.032781, -0.110547, 0.138593, 0.138593, 0.138593, 0.099781, 0.116337, 0.116337, 0.116337, 0.116337, 0.327435, 0.079155, 0.101741, 0.101741, 0.120727, 0.120727, 0.079466, 0.112837, 0.112837, 0.112837, 0.112837, 0.112837, 0.112837, 0.111171, 0.111171]"
FC(F)(F)c1c(NC)nc(Nc2c(C)nn(C3(C#N)CC3)c2)nc1,"[-0.262808, 0.793659, -0.262808, -0.262808, -0.412659, 0.441137, -0.312367, -0.156843, -0.595995, 0.565297, -0.387082, 0.064773, 0.190373, -0.374118, -0.459762, 0.124858, 0.159244, 0.287204, -0.483902, -0.239058, -0.239058, -0.150712, -0.537243, 0.175452, 0.32959, 0.101136, 0.101136, 0.101136, 0.37864, 0.131828, 0.131828, 0.131828, 0.157389, 0.157389, 0.157389, 0.157389, 0.18564, 0.112908]"
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]"
CC(O)c1cscc1SCc1ccccc1,"[-0.397156, 0.293719, -0.643709, -0.021875, -0.235436, 0.097996, -0.261514, 0.008803, -0.111614, -0.180969, 0.106748, -0.151848, -0.095363, -0.104934, -0.095363, -0.151848, 0.12022, 0.12022, 0.12022, 0.028672, 0.431675, 0.164599, 0.168763, 0.119065, 0.119065, 0.114217, 0.107914, 0.107599, 0.107914, 0.114217]"
O=c1oc2c(c3c1c(C)c(O)cc3C)ccc(O)c2C,"[-0.606238, 0.606601, -0.263751, 0.180641, -0.078119, 0.000298, -0.173285, 0.062171, -0.353816, 0.264472, -0.543028, -0.267026, 0.136787, -0.369134, -0.096155, -0.264332, 0.289013, -0.543018, -0.067205, -0.3369, 0.119836, 0.119836, 0.119836, 0.465478, 0.150959, 0.123193, 0.123193, 0.123193, 0.113324, 0.140112, 0.465726, 0.119113, 0.119113, 0.119113]"
CCC(C)N1CC(=O)N2CCC3=c4cc(F)ccc4=NC3C2(C)C1=O,"[-0.317751, -0.135739, 0.171162, -0.388046, -0.170054, -0.169693, 0.532648, -0.663536, -0.189379, -0.009804, -0.19101, 0.071144, -0.029344, -0.260202, 0.290119, -0.163303, -0.161133, -0.138126, 0.25297, -0.537726, 0.040508, 0.145016, -0.40476, 0.4565, -0.628577, 0.102725, 0.102725, 0.102725, 0.081324, 0.081324, 0.062933, 0.121478, 0.121478, 0.121478, 0.133529, 0.133529, 0.093558, 0.093558, 0.123728, 0.123728, 0.158753, 0.16081, 0.133652, 0.131769, 0.137771, 0.137771, 0.137771]"
[NH3+]C1CCN(C(=O)C2C[NH2+]Cc3cccc(Cl)c32)CC1,"[-0.479469, 0.199442, -0.223121, -0.021369, -0.177572, 0.498578, -0.66428, -0.164762, -0.014531, -0.171263, -0.043639, 0.045205, -0.151622, -0.064729, -0.170222, 0.101027, -0.096095, -0.019481, -0.021369, -0.223121, 0.399476, 0.399476, 0.399476, 0.078662, 0.110848, 0.110848, 0.09477, 0.09477, 0.137963, 0.120936, 0.120936, 0.370903, 0.370903, 0.129973, 0.129973, 0.123829, 0.118223, 0.139189, 0.09477, 0.09477, 0.110848, 0.110848]"
CCn1ccnc1C1Nc2ccccc2C(=O)N1CC(F)(F)F,"[-0.353498, 0.010853, 0.005129, -0.12293, -0.046487, -0.459901, 0.178276, 0.188417, -0.457584, 0.245751, -0.198003, -0.055191, -0.131152, -0.078246, -0.163026, 0.510172, -0.641578, -0.199128, -0.234864, 0.778342, -0.257002, -0.257002, -0.257002, 0.120343, 0.120343, 0.120343, 0.098401, 0.098401, 0.152234, 0.125773, 0.068709, 0.321327, 0.135191, 0.114467, 0.114494, 0.112872, 0.146377, 0.146377]"
C[NH2+][C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccsc1C(=O)OC,"[-0.200382, -0.171677, 0.159643, -0.241601, 0.133777, -0.180935, -0.17765, 0.141538, -0.253984, -0.160079, 0.221228, -0.216857, -0.125818, 0.032895, -0.311965, 0.591766, -0.590519, -0.274514, -0.12184, 0.135328, 0.131201, 0.134821, 0.356568, 0.360829, 0.074572, 0.097063, 0.103135, 0.077425, 0.088762, 0.084045, 0.088795, 0.086023, 0.07939, 0.095165, 0.115064, 0.148114, 0.173925, 0.096698, 0.11706, 0.102992]"
CCC(C)(O)C#CCOCOCC#CC(C)(O)CC,"[-0.314748, -0.167855, 0.43708, -0.434653, -0.653439, -0.180414, -0.115267, 0.11089, -0.345035, 0.202968, -0.345035, 0.11089, -0.115267, -0.180414, 0.43708, -0.434653, -0.653439, -0.167855, -0.314748, 0.103237, 0.103237, 0.103237, 0.088517, 0.088517, 0.130888, 0.130888, 0.130888, 0.419754, 0.094988, 0.094988, 0.072818, 0.072818, 0.094988, 0.094988, 0.130888, 0.130888, 0.130888, 0.419754, 0.088517, 0.088517, 0.103237, 0.103237, 0.103237]"
Cc1c(C(=O)NC2CCCCC2)c(C)n2cnnc(O)c12,"[-0.3604, 0.096709, -0.238923, 0.584368, -0.677725, -0.430907, 0.173492, -0.184829, -0.120765, -0.126073, -0.120765, -0.184829, 0.190946, -0.395829, -0.006158, 0.127966, -0.304891, -0.452627, 0.449434, -0.481931, -0.074345, 0.124241, 0.124241, 0.124241, 0.326689, 0.052047, 0.081641, 0.081641, 0.069997, 0.069997, 0.066812, 0.066812, 0.069997, 0.069997, 0.081641, 0.081641, 0.141462, 0.141462, 0.141462, 0.14582, 0.47624]"
CCCC(NC(=O)c1occc1C)c1nccn1C,"[-0.322244, -0.068174, -0.198942, 0.086089, -0.427369, 0.528243, -0.695176, -0.026782, -0.119405, 0.063918, -0.271589, 0.130854, -0.354694, 0.223063, -0.564543, -0.039908, -0.141292, 0.061773, -0.23386, 0.099815, 0.099815, 0.099815, 0.068343, 0.068343, 0.083137, 0.083137, 0.076316, 0.334647, 0.142074, 0.164338, 0.126256, 0.126256, 0.126256, 0.125449, 0.154305, 0.130579, 0.130579, 0.130579]"
O1c2c(cccc2)-n2c(C)nc(C#Cc3ccccc3)c2C1,"[-0.258794, 0.183572, 0.069422, -0.159517, -0.112813, -0.082523, -0.205958, -0.067688, 0.386878, -0.426836, -0.591602, 0.161319, -0.156865, -0.118506, 0.123103, -0.129996, -0.09489, -0.092025, -0.09489, -0.129996, 0.030784, 0.029655, 0.129018, 0.116015, 0.115419, 0.14291, 0.152294, 0.152294, 0.152294, 0.117981, 0.11411, 0.111284, 0.11411, 0.117981, 0.101226, 0.101226]"
[NH3+]CC1(COc2c(F)ccc(F)c2F)CCCC1,"[-0.421238, -0.01023, 0.085393, 0.004234, -0.215598, 0.036637, 0.182972, -0.132327, -0.199154, -0.199206, 0.172965, -0.13618, 0.085312, -0.107457, -0.188086, -0.114902, -0.114902, -0.188086, 0.3867, 0.3867, 0.3867, 0.096556, 0.096556, 0.084968, 0.084968, 0.157832, 0.159484, 0.086893, 0.086893, 0.067955, 0.067955, 0.067955, 0.067955, 0.086893, 0.086893]"
CN1CC2(CCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O,"[-0.208082, -0.162226, -0.117889, 0.305082, -0.229277, -0.011988, -0.141728, 0.544899, -0.678823, -0.253856, -0.182177, 0.296792, -0.364866, 0.263606, -0.049487, -0.362045, -0.061959, -0.113287, -0.366909, 0.689345, -0.687386, 0.11744, 0.11744, 0.11744, 0.109271, 0.109271, 0.118671, 0.118671, 0.081948, 0.081948, 0.129581, 0.129581, 0.118719, 0.118719, 0.212962, 0.1053, 0.1053]"
CCOC(=O)c1ccc(Nc2nnc3[nH]c(=O)c4cn[nH]c4n23)cc1,"[-0.360915, 0.124785, -0.281528, 0.600564, -0.647901, -0.1137, -0.065408, -0.206874, 0.275234, -0.404609, 0.429384, -0.382479, -0.445853, 0.455111, -0.427365, 0.599621, -0.641508, -0.259896, 0.034543, -0.302162, -0.147061, 0.301116, -0.185049, -0.206874, -0.065408, 0.117417, 0.117417, 0.117417, 0.069582, 0.069582, 0.121098, 0.1403, 0.35394, 0.421845, 0.161047, 0.37319, 0.1403, 0.121098]"
O=c1c(Cl)c(N2CCOCC2)cnn1C1N=c2ccccc2=N1,"[-0.657544, 0.444439, -0.130658, -0.065749, 0.152177, -0.043536, -0.087481, 0.048766, -0.354612, 0.048766, -0.087481, -0.034587, -0.195255, -0.030267, 0.317124, -0.48393, 0.241792, -0.163891, -0.036756, -0.036756, -0.163891, 0.241792, -0.48393, 0.106732, 0.106732, 0.07795, 0.07795, 0.07795, 0.07795, 0.106732, 0.106732, 0.144956, 0.132375, 0.141732, 0.130975, 0.130975, 0.141732]"
CCOC(=O)N1CCc2nn3ccnc(Cl)c3c2C1,"[-0.361701, 0.132799, -0.317738, 0.685509, -0.698335, -0.219662, -0.009159, -0.200731, 0.187962, -0.42159, 0.229529, -0.073014, 0.030617, -0.408401, 0.258272, -0.07164, -0.01098, -0.096641, -0.019156, 0.118061, 0.118061, 0.118061, 0.067301, 0.067301, 0.092262, 0.092262, 0.118421, 0.118421, 0.173127, 0.1256, 0.087591, 0.087591]"
CC[NH+](CC)C1CC[NH+](CC(C)(CC)C(=O)[O-])C1,"[-0.359504, -0.001611, -0.054954, -0.001611, -0.359504, 0.104317, -0.215955, -0.038162, 0.017105, -0.099381, 0.033346, -0.387747, -0.127875, -0.314979, 0.688223, -0.820826, -0.802111, -0.099255, 0.125563, 0.125563, 0.125563, 0.1171, 0.1171, 0.32317, 0.1171, 0.1171, 0.125563, 0.125563, 0.125563, 0.118744, 0.12936, 0.12936, 0.12533, 0.12533, 0.310945, 0.11666, 0.11666, 0.118077, 0.118077, 0.118077, 0.084013, 0.084013, 0.105042, 0.105042, 0.105042, 0.142884, 0.142884]"
Cc1nn(CC#N)c(C)c1I,"[-0.384501, 0.25286, -0.464234, 0.123607, -0.124761, 0.358621, -0.504512, 0.179252, -0.396466, -0.214996, -0.03785, 0.134235, 0.134235, 0.134235, 0.189067, 0.189067, 0.144047, 0.144047, 0.144047]"
Cc1cc(C)c(-c2nc3scc(C[NH3+])n3n2)c(C)c1,"[-0.378188, 0.183076, -0.245279, 0.152733, -0.371274, -0.149197, 0.349865, -0.554368, 0.213111, 0.124345, -0.303324, 0.125122, 0.000416, -0.415797, 0.106395, -0.398327, 0.152733, -0.371274, -0.245279, 0.120728, 0.120728, 0.120728, 0.115737, 0.121098, 0.121098, 0.121098, 0.229618, 0.137511, 0.137511, 0.399875, 0.399875, 0.399875, 0.121098, 0.121098, 0.121098, 0.115737]"
P([O-])([O-])(=O)ON1C(C#N)=CC=C2C=CC=C(O)C12,"[1.52183, -0.85598, -0.85598, -0.969463, -0.435742, -0.021053, 0.000117, 0.264985, -0.532636, -0.14695, -0.244323, 0.107526, -0.278096, -0.015269, -0.376074, 0.402493, -0.57618, -0.025304, 0.131486, 0.11726, 0.106736, 0.100093, 0.114561, 0.384048, 0.081915]"
CCc1c(C2CCN(C(=O)c3ccnn3CC)CC2)noc1N,"[-0.325132, -0.062045, -0.227584, 0.173209, 0.000407, -0.171319, -0.014452, -0.145346, 0.480279, -0.671904, -0.016451, -0.243075, 0.004367, -0.413698, 0.17203, -0.005973, -0.349161, -0.014452, -0.171319, -0.435443, -0.15137, 0.404326, -0.694777, 0.10131, 0.10131, 0.10131, 0.079827, 0.079827, 0.078252, 0.095416, 0.095416, 0.083664, 0.083664, 0.162415, 0.135653, 0.094029, 0.094029, 0.118834, 0.118834, 0.118834, 0.083664, 0.083664, 0.095416, 0.095416, 0.389051, 0.389051]"
CC(C)(C)c1nn(-c2ccccc2Cl)c(=O)o1,"[-0.383016, 0.194519, -0.383016, -0.383016, 0.351263, -0.362312, -0.045417, 0.111228, -0.154276, -0.084838, -0.079879, -0.147652, 0.072113, -0.098554, 0.65209, -0.603274, -0.273663, 0.122208, 0.122208, 0.122208, 0.122208, 0.122208, 0.122208, 0.122208, 0.122208, 0.122208, 0.13535, 0.121855, 0.122842, 0.137775]"
CC(C)c1cc(C(C)C)c(C([NH3+])CO)c(C(C)C)c1,"[-0.358256, 0.087063, -0.358256, 0.089952, -0.209552, 0.049849, 0.075535, -0.357596, -0.357596, -0.116562, 0.124662, -0.450923, 0.058977, -0.608053, 0.049849, 0.075535, -0.357596, -0.357596, -0.209552, 0.104861, 0.104861, 0.104861, 0.05493, 0.104861, 0.104861, 0.104861, 0.103193, 0.057764, 0.10722, 0.10722, 0.10722, 0.10722, 0.10722, 0.10722, 0.085698, 0.386258, 0.386258, 0.386258, 0.077247, 0.077247, 0.438497, 0.057764, 0.10722, 0.10722, 0.10722, 0.10722, 0.10722, 0.10722, 0.103193]"
COc1ccc(NC(=O)CSc2cc(=O)cc(C)[nH]2)cc1,"[-0.13027, -0.251869, 0.254934, -0.219849, -0.161298, 0.203077, -0.42674, 0.610362, -0.663883, -0.300909, -0.097813, 0.231526, -0.339894, 0.488805, -0.738108, -0.375933, 0.352511, -0.418337, -0.310104, -0.161298, -0.219849, 0.106252, 0.106252, 0.106252, 0.132432, 0.132419, 0.374209, 0.157745, 0.157745, 0.162094, 0.156085, 0.146778, 0.146778, 0.146778, 0.378269, 0.132419, 0.132432]"
[O]N1[C](c2cc(OC)c(O)cc2)N(O)C(C)(C)C1(C)C,"[-0.64026, 0.219962, 0.133816, 0.00727, -0.239458, 0.148507, -0.231668, -0.11725, 0.225441, -0.517538, -0.232279, -0.121098, -0.097707, -0.427542, 0.211686, -0.400902, -0.400902, 0.19711, -0.396637, -0.396637, 0.134916, 0.097065, 0.097065, 0.097065, 0.468514, 0.147801, 0.111877, 0.419103, 0.122442, 0.122442, 0.122442, 0.122442, 0.122442, 0.122442, 0.128005, 0.128005, 0.128005, 0.128005, 0.128005, 0.128005]"
C[NH+]1CCC(C2C[NH2+]CC3(CCCC3)C2O)CC1,"[-0.24882, 0.038901, -0.038566, -0.195763, 0.007727, -0.090327, -0.035676, -0.177985, -0.048805, 0.055275, -0.181006, -0.118019, -0.118019, -0.181006, 0.169074, -0.622063, -0.195763, -0.038566, 0.142079, 0.142079, 0.142079, 0.335171, 0.112417, 0.112417, 0.10313, 0.10313, 0.065144, 0.087294, 0.108957, 0.108957, 0.36254, 0.36254, 0.106898, 0.106898, 0.084819, 0.084819, 0.067604, 0.067604, 0.067604, 0.067604, 0.084819, 0.084819, 0.044344, 0.432545, 0.10313, 0.10313, 0.112417, 0.112417]"
S1C=C(C([O-])=O)N2C(=O)/C(=C/c3n4c(nc3)COCC4)[C@@H]12,"[-0.055252, -0.201354, 0.018305, 0.683091, -0.808238, -0.814658, -0.258235, 0.512894, -0.542834, -0.12992, -0.091152, 0.080167, -0.05594, 0.289546, -0.527295, -0.02128, -0.023765, -0.311913, 0.035388, -0.067491, 0.067076, 0.187808, 0.150263, 0.141696, 0.097398, 0.120957, 0.101677, 0.075143, 0.103617, 0.123456, 0.120849]"
O=C(N/N=C(/N)COc1c(C)cccc1)c1ccncc1,"[-0.644923, 0.495099, -0.242921, -0.464894, 0.425726, -0.668493, -0.041865, -0.2194, 0.193235, 0.054207, -0.361156, -0.155552, -0.139376, -0.088503, -0.235664, 0.01413, -0.160287, 0.115743, -0.420838, 0.115743, -0.160287, 0.35341, 0.367895, 0.367895, 0.104305, 0.104305, 0.119043, 0.119043, 0.119043, 0.112054, 0.105255, 0.109223, 0.125395, 0.144429, 0.097273, 0.097273, 0.144429]"
COc1cc(Br)c(C(C)(C)C#N)cc1OC,"[-0.128609, -0.224159, 0.176648, -0.270375, 0.062547, -0.100299, 3.8e-05, 0.178828, -0.383871, -0.383871, 0.323187, -0.547689, -0.247874, 0.161271, -0.228744, -0.128939, 0.11238, 0.11238, 0.11238, 0.145202, 0.133046, 0.133046, 0.133046, 0.133046, 0.133046, 0.133046, 0.124155, 0.11238, 0.11238, 0.11238]"
CC1=C2CCC(C)(O)C2C2OC(=O)C(C)C2CC1,"[-0.368132, 0.073324, -0.021238, -0.150167, -0.224414, 0.400999, -0.440331, -0.683125, -0.145096, 0.156801, -0.310467, 0.629932, -0.631839, -0.090311, -0.339944, -0.064466, -0.148114, -0.155355, 0.111607, 0.111607, 0.111607, 0.080654, 0.080654, 0.089871, 0.089871, 0.122694, 0.122694, 0.122694, 0.436373, 0.089843, 0.058578, 0.125041, 0.117121, 0.117121, 0.117121, 0.077856, 0.083338, 0.083338, 0.08113, 0.08113]"
O=C1OC(O)c2c(OC)cc(OC)c(NC(=O)C)c21,"[-0.579971, 0.629088, -0.377238, 0.416169, -0.622818, -0.158984, 0.270036, -0.213169, -0.135876, -0.336141, 0.208521, -0.186007, -0.134037, 0.119165, -0.410874, 0.680247, -0.719854, -0.491837, -0.163672, 0.066205, 0.465442, 0.112499, 0.116941, 0.114011, 0.160379, 0.119294, 0.109994, 0.115826, 0.351201, 0.151299, 0.15568, 0.16848]"
CC(=O)C(C)Oc1c(Cl)cc(Cl)c2ccc(C)nc12,"[-0.487343, 0.547983, -0.546818, 0.13282, -0.3892, -0.290419, 0.112569, 0.066883, -0.069327, -0.215695, 0.124741, -0.107669, -0.038678, -0.056725, -0.188008, 0.346821, -0.415154, -0.421534, 0.1433, 0.147366, 0.156651, 0.164822, 0.08653, 0.116428, 0.12205, 0.127215, 0.165504, 0.116953, 0.140403, 0.12991, 0.138564, 0.139057]"
CCC([NH2+]CC[NH+](C)C)(C(=O)[O-])c1cccc(Cl)c1,"[-0.338424, -0.139568, 0.071593, -0.238802, -0.026257, -0.089003, 0.085941, -0.246777, -0.246777, 0.644706, -0.744728, -0.767235, 0.044966, -0.14327, -0.05514, -0.158431, 0.166622, -0.142554, -0.197921, 0.117768, 0.117768, 0.117768, 0.103137, 0.103137, 0.359521, 0.359521, 0.102094, 0.102094, 0.147285, 0.147285, 0.334826, 0.147182, 0.147182, 0.147182, 0.147182, 0.147182, 0.147182, 0.1257, 0.118915, 0.13646, 0.144686]"
Clc1ccc(NC(=O)O[NH+]=C(C(C)(C)C)Cn2ncnc2)cc1,"[-0.149151, 0.137734, -0.139098, -0.172224, 0.238131, -0.419275, 0.69965, -0.536274, -0.207418, -0.045547, 0.299433, 0.204498, -0.395252, -0.390421, -0.412873, -0.172367, 0.15195, -0.348298, 0.163954, -0.499489, 0.111823, -0.176572, -0.141782, 0.140003, 0.131314, 0.345877, 0.372893, 0.142872, 0.123218, 0.121156, 0.132833, 0.134604, 0.140488, 0.132302, 0.140125, 0.136872, 0.175396, 0.207286, 0.149187, 0.173961, 0.158675, 0.13981]"
NC1=NC(Nc2ccc(F)c(F)c2)=NC2(CCCCC2)N1,"[-0.722962, 0.655742, -0.817861, 0.559086, -0.41471, 0.265483, -0.204402, -0.195617, 0.140599, -0.148391, 0.19, -0.14372, -0.326337, -0.624723, 0.424795, -0.221021, -0.110635, -0.120322, -0.114901, -0.223788, -0.500857, 0.384777, 0.384777, 0.339843, 0.115566, 0.152688, 0.173907, 0.087976, 0.087976, 0.068671, 0.068671, 0.061967, 0.061967, 0.068671, 0.068671, 0.087976, 0.087976, 0.352463]"
CCC1(c2c(Cl)cc(F)c(O)c2F)COCC[NH2+]1,"[-0.3206, -0.170489, 0.213069, -0.173066, 0.121849, -0.075116, -0.281795, 0.208936, -0.125051, 0.096403, -0.487847, 0.185181, -0.099759, -0.031031, -0.301312, 0.04135, -0.053576, -0.246451, 0.10798, 0.10798, 0.10798, 0.104049, 0.104049, 0.184416, 0.468726, 0.090509, 0.090509, 0.080934, 0.080934, 0.130428, 0.130428, 0.355191, 0.355191]"
CCOC(=O)c1cn2c(Br)ccc2cn1,"[-0.360432, 0.128529, -0.275738, 0.582961, -0.622374, 0.018523, -0.014766, 0.023242, 0.097615, -0.051806, -0.181435, -0.204649, 0.097296, 0.078887, -0.409421, 0.118417, 0.118417, 0.118417, 0.072194, 0.072194, 0.139847, 0.166423, 0.159669, 0.127989]"
CN1CC2(CCCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O,"[-0.208916, -0.16608, -0.124404, 0.287282, -0.218637, -0.141801, -0.043863, -0.154468, 0.542818, -0.648505, -0.254628, -0.182722, 0.295468, -0.357345, 0.262195, -0.050286, -0.365302, -0.060959, -0.118988, -0.355274, 0.687948, -0.689506, 0.11659, 0.11659, 0.11659, 0.110818, 0.110818, 0.108458, 0.108458, 0.087801, 0.087801, 0.090724, 0.090724, 0.131887, 0.131887, 0.118546, 0.118546, 0.208757, 0.105488, 0.105488]"
Cn1cc(-n2ccc(=O)nc2SCC(=O)[O-])cn1,"[-0.259585, 0.254952, -0.146245, 0.028604, -0.008578, 0.091967, -0.30077, 0.615129, -0.704881, -0.556784, 0.340086, -0.062964, -0.286667, 0.736198, -0.776822, -0.831139, -0.064436, -0.407957, 0.135118, 0.135118, 0.135118, 0.150764, 0.164995, 0.174196, 0.141985, 0.141985, 0.16061]"
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]"
Cc1occc1-c1oncc1-c1ccnc(N2CCOCC2)n1,"[-0.417647, 0.291898, -0.172694, 0.015498, -0.213258, -0.144462, 0.222661, -0.058821, -0.310368, 0.021958, -0.148948, 0.313369, -0.291421, 0.175267, -0.516503, 0.485532, -0.166765, -0.060845, 0.051617, -0.360434, 0.051617, -0.060845, -0.488081, 0.144523, 0.144523, 0.144523, 0.13691, 0.146539, 0.17691, 0.14744, 0.100396, 0.086205, 0.086205, 0.073772, 0.073772, 0.073772, 0.073772, 0.086205, 0.086205]"
O=C1OCc2c1ccc(NC(=O)C(=O)N(Cc1ccccc1)C)c2,"[-0.629028, 0.600283, -0.315097, 0.013445, 0.090943, -0.147507, -0.041447, -0.197362, 0.281379, -0.388606, 0.474901, -0.551258, 0.392034, -0.609952, -0.084355, -0.067087, 0.075688, -0.144929, -0.090824, -0.109932, -0.093996, -0.153466, -0.234507, -0.239347, 0.119421, 0.122629, 0.130052, 0.139034, 0.368256, 0.100418, 0.101437, 0.104814, 0.108269, 0.108445, 0.108565, 0.112477, 0.12883, 0.110656, 0.134573, 0.172153]"
Nc1cc(Cl)nc2c(Br)cccc12,"[-0.614581, 0.345309, -0.371615, 0.344411, -0.150158, -0.537277, 0.19818, 0.038615, -0.138491, -0.121975, -0.094634, -0.119746, -0.081693, 0.373621, 0.373621, 0.169583, 0.132692, 0.121967, 0.13217]"
CC(C)(C)OC(=O)Nc1ccc(Br)o1,"[-0.431189, 0.455864, -0.431189, -0.431189, -0.344875, 0.768317, -0.690214, -0.488237, 0.389184, -0.320688, -0.226072, 0.164085, -0.081847, -0.208122, 0.126251, 0.126251, 0.126251, 0.126251, 0.126251, 0.126251, 0.126251, 0.126251, 0.126251, 0.396849, 0.172873, 0.170193]"
COc1cn(C)c(=O)c(-c2ccccc2)c1OC(C)C,"[-0.137024, -0.185034, 0.071809, -0.123813, 0.003997, -0.224237, 0.459147, -0.711245, -0.217037, 0.100197, -0.138625, -0.101931, -0.107544, -0.101931, -0.138625, 0.183816, -0.259636, 0.288017, -0.400321, -0.400321, 0.107089, 0.107089, 0.107089, 0.152666, 0.123582, 0.123582, 0.123582, 0.11033, 0.105851, 0.105808, 0.105851, 0.11033, 0.046466, 0.118505, 0.118505, 0.118505, 0.118505, 0.118505, 0.118505]"
CC1(NS(=O)(=O)C2Cc3ccccc3C2)Cc2ccccc2C1,"[-0.420895, 0.352091, -0.608506, 1.21486, -0.660312, -0.669141, -0.140467, -0.182107, 0.065772, -0.151712, -0.112734, -0.110995, -0.14915, 0.064984, -0.175702, -0.240803, 0.063027, -0.157184, -0.115012, -0.116742, -0.156264, 0.065965, -0.260946, 0.124522, 0.124522, 0.124522, 0.365005, 0.139207, 0.104189, 0.104189, 0.114489, 0.105732, 0.105732, 0.114489, 0.104189, 0.104189, 0.107187, 0.107187, 0.113393, 0.105732, 0.105732, 0.113393, 0.107187, 0.107187]"
S=C(NCCCn1cncc1)[C@H](c1ccccc1)C,"[-0.763352, 0.3619, -0.253237, 0.004448, -0.176434, -0.02927, 0.026767, 0.096175, -0.552866, -0.04235, -0.133427, -0.039817, 0.08127, -0.153535, -0.093698, -0.111086, -0.093698, -0.153535, -0.337925, 0.351616, 0.092796, 0.092796, 0.101805, 0.101805, 0.102223, 0.102223, 0.141478, 0.12591, 0.157951, 0.091244, 0.109941, 0.108249, 0.108393, 0.108249, 0.109941, 0.119016, 0.119016, 0.119016]"
O=C(N1CC[NH2+]CC1)[C@@H](n1nnc([C@@H]([NH3+])[C@H](CC)C)c1)CC(=O)N,"[-0.642535, 0.465608, -0.13921, -0.04695, -0.037476, -0.200126, -0.03142, -0.069224, -0.007629, 0.15627, -0.186455, -0.304373, 0.086462, 0.106978, -0.464608, 0.015893, -0.11711, -0.323736, -0.362281, -0.134836, -0.317795, 0.667955, -0.687862, -0.683641, 0.101343, 0.109077, 0.128281, 0.1306, 0.384125, 0.380819, 0.12354, 0.122589, 0.099032, 0.126728, 0.123991, 0.119879, 0.386654, 0.397967, 0.398584, 0.06851, 0.076782, 0.08205, 0.101001, 0.102578, 0.101641, 0.105811, 0.117365, 0.110788, 0.198038, 0.153796, 0.129893, 0.38809, 0.388549]"
Cc1cc(OCC(C[NH3+])[NH+](C)C)cc(C)c1Cl,"[-0.367701, 0.13391, -0.310918, 0.272629, -0.252769, -0.004512, 0.030228, -0.022657, -0.440628, 0.058329, -0.262165, -0.257205, -0.292515, 0.130062, -0.369849, -0.008234, -0.12983, 0.122545, 0.122545, 0.122545, 0.144375, 0.106283, 0.106283, 0.132374, 0.135883, 0.135883, 0.400361, 0.400361, 0.400361, 0.324502, 0.154586, 0.154586, 0.154586, 0.154586, 0.154586, 0.154586, 0.144375, 0.122545, 0.122545, 0.122545]"
CC1=CC(O)(CCCCOC2CCCCO2)CC1,"[-0.378225, 0.175463, -0.327401, 0.38282, -0.679894, -0.230391, -0.110596, -0.156354, 0.072947, -0.394742, 0.361265, -0.237081, -0.110203, -0.172275, 0.073162, -0.397439, -0.220853, -0.165193, 0.11943, 0.11943, 0.11943, 0.127007, 0.4294, 0.089662, 0.089662, 0.070227, 0.070227, 0.080201, 0.080201, 0.057849, 0.057849, 0.023417, 0.099127, 0.099127, 0.076015, 0.076015, 0.085004, 0.085004, 0.062279, 0.062279, 0.08519, 0.08519, 0.082884, 0.082884]"
CCC(CC)N1C(=O)c2cc(Br)ccc2S1(=O)=O,"[-0.323709, -0.128884, 0.156962, -0.128884, -0.323709, -0.368552, 0.520051, -0.55422, -0.031604, -0.113629, 0.133166, -0.099871, -0.112007, -0.040544, -0.128228, 1.16526, -0.570013, -0.570013, 0.105498, 0.105498, 0.105498, 0.082159, 0.082159, 0.074124, 0.082159, 0.082159, 0.105498, 0.105498, 0.105498, 0.154501, 0.159084, 0.169088]"
C#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N,"[-0.374349, -0.013672, -0.117065, 0.081554, -0.169349, 0.312149, -0.300337, 0.235883, -0.647466, 0.119676, 0.074705, -0.637635, -0.362628, 0.663458, -0.719463, -0.689618, 0.502053, -0.608803, 0.279419, 0.15052, 0.064883, 0.127968, 0.127968, 0.060644, 0.439487, 0.068547, 0.06106, 0.06106, 0.440179, 0.384585, 0.384585]"
C[NH+](CC1COc2ccccc2O1)C(CO)CO,"[-0.255809, 0.018332, -0.125151, 0.13695, -0.02556, -0.264341, 0.142077, -0.203361, -0.110212, -0.112911, -0.197687, 0.143874, -0.268258, 0.018504, 0.059904, -0.593229, 0.059904, -0.593229, 0.155458, 0.155458, 0.155458, 0.325123, 0.140594, 0.140594, 0.093809, 0.109631, 0.109631, 0.138664, 0.108052, 0.108052, 0.134613, 0.117574, 0.083435, 0.083435, 0.421874, 0.083435, 0.083435, 0.421874]"
[O-][n+]1nc(=NC2CCCC2)n(O)c2c1cccc2C,"[-0.477433, 0.513859, -0.429599, 0.396, -0.53998, 0.193219, -0.173507, -0.112925, -0.107993, -0.168077, 0.038222, -0.39619, 0.057181, 0.003263, -0.119776, -0.093023, -0.1034, 0.099129, -0.375878, 0.043545, 0.075607, 0.070241, 0.064135, 0.060617, 0.063134, 0.06161, 0.077687, 0.077856, 0.419801, 0.141346, 0.13033, 0.132419, 0.123157, 0.133317, 0.122107]"
ClCC12[NH2+]C(c3c1cccc3)Cc1c2cccc1,"[-0.122585, -0.134253, 0.20245, -0.273169, 0.125665, 0.004655, -0.027782, -0.120731, -0.092598, -0.091848, -0.130059, -0.226994, 0.071071, -0.042744, -0.126513, -0.098347, -0.086429, -0.145165, 0.158809, 0.1465, 0.376521, 0.376255, 0.116823, 0.104518, 0.11433, 0.111288, 0.127199, 0.122892, 0.119832, 0.100547, 0.11311, 0.107074, 0.119676]"
O=C1c2c(cccc2)C(=O)C2=C1OCCOCCOCCO2,"[-0.489379, 0.387023, -0.052487, -0.052487, -0.075643, -0.066893, -0.066893, -0.075643, 0.387023, -0.489379, 0.05045, 0.05045, -0.21352, 0.02395, 0.031847, -0.329861, 0.032184, 0.032184, -0.329861, 0.031847, 0.02395, -0.21352, 0.1215, 0.123431, 0.123431, 0.1215, 0.079413, 0.079413, 0.075888, 0.075888, 0.073398, 0.073398, 0.073398, 0.073398, 0.075888, 0.075888, 0.079413, 0.079413]"
O=C(NCc1cccs1)C1=NS(=O)(=O)c2ccccc2N1,"[-0.609519, 0.48901, -0.357855, 0.007352, -0.003047, -0.17089, -0.115944, -0.192343, 0.050916, 0.340891, -0.55071, 1.227224, -0.652366, -0.652366, -0.215218, -0.064812, -0.099089, -0.042887, -0.184612, 0.25237, -0.336484, 0.326849, 0.100392, 0.100392, 0.140644, 0.127541, 0.163232, 0.137173, 0.127753, 0.123732, 0.165793, 0.366875]"
O=C1NC(=O)C(c2cc(OC)ccc2)=C1N1c2c(cccc2)CC1,"[-0.544026, 0.555168, -0.51931, 0.582355, -0.600689, -0.255819, 0.123332, -0.277191, 0.27169, -0.250861, -0.131301, -0.24682, -0.057789, -0.18146, 0.042453, -0.016841, 0.105629, 0.041767, -0.147333, -0.107598, -0.101764, -0.172742, -0.179605, -0.022252, 0.416101, 0.132817, 0.106407, 0.106407, 0.106407, 0.130327, 0.110074, 0.114829, 0.118108, 0.105795, 0.112596, 0.132002, 0.108233, 0.108233, 0.091333, 0.091333]"
COC(=O)c1c(N(C)CC(C)C(=O)[O-])sc2c1CCCC2,"[-0.124901, -0.263463, 0.619114, -0.638327, -0.306655, 0.130997, -0.058478, -0.209636, -0.045483, -0.091336, -0.335214, 0.700444, -0.816049, -0.857249, -0.039148, -0.043676, 0.031081, -0.148263, -0.120328, -0.114275, -0.139168, 0.10945, 0.10945, 0.10945, 0.11307, 0.11307, 0.11307, 0.084209, 0.084209, 0.082892, 0.111636, 0.111636, 0.111636, 0.081589, 0.081589, 0.071677, 0.071677, 0.072352, 0.072352, 0.082499, 0.082499]"
CCOC(=O)C1(C#N)C(C)C(OC)(OC)C1(OC)OC,"[-0.363307, 0.12324, -0.263465, 0.615235, -0.569596, -0.159355, 0.339241, -0.482667, -0.055439, -0.345746, 0.297351, -0.29005, -0.130071, -0.29005, -0.130071, 0.316669, -0.296996, -0.120953, -0.296996, -0.120953, 0.120475, 0.120475, 0.120475, 0.076504, 0.076504, 0.107509, 0.120613, 0.120613, 0.120613, 0.103776, 0.103776, 0.103776, 0.103776, 0.103776, 0.103776, 0.102923, 0.102923, 0.102923, 0.102923, 0.102923, 0.102923]"
OC1Cc2ccccc2C1n1nnc2ccccc12,"[-0.644553, 0.240864, -0.243037, 0.079604, -0.149119, -0.097364, -0.10754, -0.130568, -0.014367, 0.00323, 0.075421, -0.142866, -0.350189, 0.124467, -0.13891, -0.106176, -0.07442, -0.169074, 0.074278, 0.444323, 0.043625, 0.10696, 0.10696, 0.114501, 0.105434, 0.109393, 0.112628, 0.117837, 0.13465, 0.117157, 0.118514, 0.138335]"
CC(=CC(=O)NC(C1CC1)C1CC1)c1ccccc1F,"[-0.375691, 0.175783, -0.330724, 0.610703, -0.735202, -0.423465, 0.137976, -0.047741, -0.236475, -0.240506, -0.044226, -0.238339, -0.243657, -0.08047, -0.096826, -0.113725, -0.061915, -0.225887, 0.25582, -0.15721, 0.1297, 0.128958, 0.125563, 0.15877, 0.340018, 0.053772, 0.056622, 0.11265, 0.11171, 0.112176, 0.113159, 0.084084, 0.112956, 0.112015, 0.10937, 0.113414, 0.117328, 0.113559, 0.115516, 0.150437]"
[O-]C(=O)CC/C(=C/Cc1c(OC)c(C)c(C)c(C=NO)c1O)C,"[-0.861726, 0.753472, -0.847466, -0.275186, -0.148026, 0.131143, -0.214793, -0.112986, -0.119463, 0.148279, -0.256544, -0.124806, -0.032554, -0.349423, 0.09235, -0.352058, -0.171163, 0.060163, -0.175265, -0.459311, 0.235072, -0.509765, -0.365082, 0.106249, 0.098763, 0.081885, 0.074855, 0.089852, 0.086953, 0.085483, 0.107355, 0.095315, 0.094186, 0.11576, 0.11312, 0.113414, 0.121143, 0.115707, 0.119253, 0.115353, 0.454225, 0.425737, 0.115082, 0.114806, 0.110636]"
Cn1c(=O)c2cnc(-c3ccccc3O)nc2n(C)c1=O,"[-0.209457, -0.16899, 0.536302, -0.599773, -0.246575, 0.192372, -0.46158, 0.440444, -0.150382, -0.091907, -0.141967, -0.048511, -0.252564, 0.331173, -0.526599, -0.449319, 0.367804, -0.127832, -0.204957, 0.60277, -0.617297, 0.128868, 0.128868, 0.128868, 0.116358, 0.110643, 0.111844, 0.113419, 0.143661, 0.46312, 0.127065, 0.127065, 0.127065]"
CN(C)C(=O)n1nc(-c2cccs2)c2c1-c1ccccc1C2=O,"[-0.223508, -0.049913, -0.223508, 0.56725, -0.625154, 0.041036, -0.34605, 0.191796, -0.042066, -0.126803, -0.121017, -0.172522, 0.074254, -0.239161, 0.123932, 0.015062, -0.10959, -0.06766, -0.0919, -0.077976, -0.081824, 0.466766, -0.514353, 0.120223, 0.120223, 0.120223, 0.120223, 0.120223, 0.120223, 0.126774, 0.136754, 0.168304, 0.123025, 0.116681, 0.117848, 0.122185]"
NC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c12)CCCS3,"[-0.668585, 0.647624, -0.71477, -0.177548, -0.00604, 0.110876, -0.145848, -0.204274, 0.275564, -0.171336, -0.243389, -0.036502, 0.162482, -0.487321, 0.299876, -0.138762, 0.468589, -0.596999, -0.105035, -0.01691, -0.143905, -0.135091, -0.08027, 0.36897, 0.36897, 0.135907, 0.135907, 0.129332, 0.153047, 0.155713, 0.10114, 0.10114, 0.10824, 0.10824, 0.120485, 0.120485]"
O=C1N2[C@@]3([C@@H](O)[C@H](O)[C@@H](Cc4ccccc4)N1)CC[C@@H]2CC3,"[-0.743638, 0.671833, -0.342383, 0.169282, 0.114636, -0.581606, 0.142576, -0.598758, 0.126058, -0.21916, 0.108031, -0.163054, -0.094758, -0.117125, -0.094025, -0.157271, -0.475989, -0.195415, -0.171945, 0.132129, -0.175507, -0.202458, 0.054696, 0.431125, 0.051446, 0.409169, 0.05531, 0.103433, 0.103255, 0.115253, 0.105283, 0.105987, 0.105031, 0.114274, 0.32681, 0.097966, 0.09215, 0.084967, 0.090618, 0.068691, 0.082098, 0.090848, 0.092578, 0.087557]"
Cc1nonc1CNc1cncc(C2CCC[NH2+]2)n1,"[-0.39207, 0.223497, -0.294117, 0.067512, -0.250256, 0.126308, -0.019956, -0.392494, 0.359607, -0.056044, -0.316449, -0.047182, 0.183836, 0.105626, -0.176054, -0.144561, 0.014474, -0.226083, -0.425143, 0.153983, 0.153983, 0.153983, 0.105639, 0.105639, 0.325377, 0.121617, 0.115799, 0.121559, 0.1009, 0.1009, 0.094416, 0.094416, 0.10188, 0.10188, 0.353787, 0.353787]"
CC(C)(C)C(=O)Nc1ccncc1C1OCCO1,"[-0.380324, 0.158902, -0.380324, -0.380324, 0.560597, -0.656417, -0.424611, 0.258785, -0.222136, 0.120078, -0.441919, 0.096544, -0.14837, 0.342069, -0.345278, 0.037668, 0.037668, -0.345278, 0.118076, 0.118076, 0.118076, 0.118076, 0.118076, 0.118076, 0.118076, 0.118076, 0.118076, 0.318944, 0.143541, 0.103649, 0.095718, 0.0647, 0.080861, 0.080861, 0.080861, 0.080861]"
F[C@@]1(C(=O)N)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H]([NH3+])[C@H]1F,"[-0.202644, 0.301125, 0.536987, -0.678082, -0.625691, -0.324643, 0.076969, 0.143585, -0.594922, 0.130997, -0.572009, 0.046383, -0.611455, 0.056935, -0.438288, 0.658921, -0.664343, -0.48868, 0.07497, -0.459546, 0.062576, -0.167435, 0.401675, 0.321282, 0.090944, 0.07883, 0.424132, 0.055982, 0.417614, 0.078649, 0.063877, 0.443993, 0.088525, 0.354708, 0.147798, 0.165635, 0.162234, 0.136523, 0.374141, 0.402191, 0.394219, 0.135338]"
CCNc1c(C#N)cnc2c(OC)ccc(Br)c12,"[-0.347093, 0.073965, -0.42605, 0.243145, -0.109087, 0.33328, -0.497709, 0.116201, -0.401628, 0.135791, 0.199636, -0.2318, -0.132233, -0.202612, -0.105682, 0.065946, -0.13404, -0.073731, 0.112419, 0.112419, 0.112419, 0.055928, 0.055928, 0.295212, 0.121244, 0.112718, 0.112718, 0.112718, 0.152202, 0.137773]"
CC(C)(C)c1c(C[NH3+])oc2c(Cl)cc(F)cc12,"[-0.387944, 0.266376, -0.387944, -0.387944, -0.129866, 0.158937, -0.017057, -0.417273, -0.200741, 0.110504, 0.087056, -0.089379, -0.300019, 0.303446, -0.162223, -0.271152, 0.016607, 0.113769, 0.113769, 0.113769, 0.113769, 0.113769, 0.113769, 0.113769, 0.113769, 0.113769, 0.134349, 0.134349, 0.396208, 0.396208, 0.396208, 0.173746, 0.153631]"
CC(C)N1C(=O)C2C(C(=O)[O-])C3CCCCC3=CC12,"[-0.391239, 0.248684, -0.391239, -0.265376, 0.528449, -0.60733, -0.172159, -0.143669, 0.718272, -0.820606, -0.847955, -0.01022, -0.153108, -0.126584, -0.120083, -0.169946, 0.080244, -0.253223, 0.109456, 0.116657, 0.116657, 0.116657, 0.035057, 0.116657, 0.116657, 0.116657, 0.112492, 0.08612, 0.066717, 0.079007, 0.079007, 0.071159, 0.071159, 0.069195, 0.069195, 0.082281, 0.082281, 0.115214, 0.068806]"
OCc1cncn1Cc1ccc(Br)cc1,"[-0.60348, 0.078891, 0.055938, -0.099853, -0.540475, 0.100171, -0.006143, -0.078345, 0.073382, -0.126428, -0.136826, 0.110236, -0.150984, -0.136826, -0.126428, 0.443237, 0.070906, 0.070906, 0.123111, 0.137118, 0.114711, 0.114711, 0.123144, 0.133091, 0.133091, 0.123144]"
NC(=O)C[NH2+]CC1(O)CCCN(CCc2ccccc2)C1=O,"[-0.695776, 0.644599, -0.69684, -0.160231, -0.167738, -0.085508, 0.217482, -0.587439, -0.234056, -0.151519, -0.022249, -0.130577, -0.022294, -0.196356, 0.108479, -0.160588, -0.095812, -0.115105, -0.095812, -0.160588, 0.439457, -0.658275, 0.400168, 0.400168, 0.169573, 0.169573, 0.347219, 0.347219, 0.126312, 0.126312, 0.440527, 0.115082, 0.115082, 0.101103, 0.101103, 0.08482, 0.08482, 0.085375, 0.085375, 0.094519, 0.094519, 0.110922, 0.105048, 0.105934, 0.105048, 0.110922]"
O=C1N(C)[C@H]2[C@](C)(C=C1)[C@@H]1[C@@H]([C@H]3[C@@](C)([C@@H](N(C=O)C)CC3)CC1)CC2,"[-0.72282, 0.535054, -0.121904, -0.216042, 0.069497, 0.102281, -0.379915, -0.043036, -0.279092, -0.049281, -0.018625, -0.037635, 0.110014, -0.385875, 0.05877, -0.092883, 0.38258, -0.671611, -0.214657, -0.187455, -0.154232, -0.182222, -0.146977, -0.146163, -0.171226, 0.116205, 0.113967, 0.109391, 0.048424, 0.114386, 0.121447, 0.116954, 0.115701, 0.143151, 0.055707, 0.055578, 0.056717, 0.116422, 0.113718, 0.11792, 0.064294, 0.07809, 0.108922, 0.115328, 0.117799, 0.086139, 0.088162, 0.073252, 0.079391, 0.075156, 0.076426, 0.075008, 0.082938, 0.071601, 0.083214, 0.087121, 0.084924]"
Cc1cc(CNc2cc(C(N)=O)cc(F)c2C)no1,"[-0.415531, 0.332795, -0.367638, 0.226678, -0.027902, -0.453295, 0.190997, -0.217639, -0.02263, 0.625794, -0.684719, -0.732962, -0.264509, 0.246428, -0.152547, -0.030847, -0.345331, -0.362412, -0.092535, 0.149048, 0.149048, 0.149048, 0.187341, 0.088444, 0.088444, 0.299939, 0.129865, 0.392064, 0.392064, 0.156733, 0.121922, 0.121922, 0.121922]"
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]"
CCOC(=O)c1sc2ccsc2c1CSc1nnnn1C,"[-0.364786, 0.127951, -0.284718, 0.606305, -0.58718, -0.210337, 0.096055, 0.013992, -0.147431, -0.150564, 0.086388, -0.089699, 0.107672, -0.175634, -0.011269, 0.184172, -0.35117, -0.125331, -0.184678, 0.168068, -0.260428, 0.118981, 0.118981, 0.118981, 0.07028, 0.07028, 0.155223, 0.179429, 0.136645, 0.136645, 0.149059, 0.149059, 0.149059]"
C#CCN1CCOc2ccc(Br)nc21,"[-0.387766, -0.008369, 0.004557, -0.168183, -0.07434, 0.039328, -0.264146, 0.134597, -0.132217, -0.201533, 0.247557, -0.161985, -0.442466, 0.241994, 0.282792, 0.109004, 0.109004, 0.095209, 0.095209, 0.092093, 0.092093, 0.151268, 0.146301]"
Cc1occc1C(CSc1ccccc1)C(=O)[O-],"[-0.401022, 0.224456, -0.197919, 0.011166, -0.259047, -0.080292, -0.108168, -0.148043, -0.140119, 0.071119, -0.155249, -0.086902, -0.123167, -0.086902, -0.155249, 0.715916, -0.78885, -0.842082, 0.135331, 0.135331, 0.135331, 0.125398, 0.148349, 0.095114, 0.106414, 0.106414, 0.11876, 0.110131, 0.104886, 0.110131, 0.11876]"
CCn1ncc(Cl)c1C(=O)n1nc(C)cc1C,"[-0.349862, -0.005208, 0.185674, -0.32042, -0.066789, 0.035115, -0.04598, -0.104447, 0.512003, -0.513497, -0.020785, -0.466664, 0.316752, -0.39181, -0.344671, 0.233351, -0.408135, 0.117684, 0.117684, 0.117684, 0.103576, 0.103576, 0.170363, 0.138725, 0.138725, 0.138725, 0.179686, 0.142981, 0.142981, 0.142981]"
CC1CC(C)C[NH+](CC(C)NS(N)(=O)=O)C1,"[-0.366541, 0.057599, -0.205181, 0.057599, -0.366541, -0.092045, 0.018619, -0.139417, 0.211166, -0.392445, -0.597798, 1.391607, -0.850713, -0.660643, -0.660643, -0.092045, 0.113298, 0.113298, 0.113298, 0.071194, 0.086544, 0.086544, 0.071194, 0.113298, 0.113298, 0.113298, 0.125869, 0.125869, 0.26385, 0.128088, 0.128088, 0.070452, 0.130536, 0.130536, 0.130536, 0.36974, 0.418425, 0.418425, 0.125869, 0.125869]"
[O-][N+](=O)N=C1N(C(=O)C)CCCN1C[C@H]1COCC1,"[-0.51514, 0.763868, -0.559793, -0.553982, 0.470835, -0.233637, 0.642811, -0.598108, -0.500544, -0.016993, -0.174284, -0.04592, -0.057109, -0.076196, -0.005288, 0.048347, -0.37143, 0.083639, -0.198316, 0.17272, 0.167831, 0.183149, 0.10233, 0.1014, 0.124875, 0.097641, 0.108814, 0.126402, 0.092268, 0.119301, 0.069963, 0.060486, 0.065853, 0.064047, 0.050847, 0.093289, 0.096025]"
[O-]C(=O)CCc1c(O)c(O)c2c(c1)cc(C)oc2=O,"[-0.874503, 0.752456, -0.822743, -0.27943, -0.125525, 0.055268, 0.135009, -0.506446, 0.216251, -0.495786, -0.259695, 0.140831, -0.231065, -0.326621, 0.335658, -0.426932, -0.260744, 0.598309, -0.618048, 0.115168, 0.115602, 0.088241, 0.088335, 0.446061, 0.426331, 0.124227, 0.160614, 0.145262, 0.141401, 0.142514]"
NC(=[NH2+])c1ccc(Oc2ccc(C(N)=[NH2+])c(F)c2)cc1,"[-0.619279, 0.548106, -0.641902, -0.06354, -0.082803, -0.199454, 0.272234, -0.243265, 0.307624, -0.237121, -0.049451, -0.197792, 0.574594, -0.633228, -0.623105, 0.306906, -0.15175, -0.341165, -0.199454, -0.082803, 0.406971, 0.406971, 0.417066, 0.417066, 0.132583, 0.149861, 0.14559, 0.140064, 0.418946, 0.418946, 0.413774, 0.413774, 0.192589, 0.149861, 0.132583]"
N#CCc1ccc(Br)cc1Br,"[-0.557507, 0.391892, -0.23008, 0.069866, -0.107232, -0.138653, 0.130648, -0.122958, -0.188558, 0.07058, -0.100247, 0.174579, 0.174579, 0.13852, 0.138395, 0.156177]"
Clc1ccc(C[C@H]2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2)cc1,"[-0.156471, 0.147522, -0.159026, -0.128506, 0.09567, -0.185957, -0.081111, 0.568213, -0.557073, -0.321812, 0.529244, -0.526968, 0.402346, -0.415113, -0.303027, 0.402346, -0.415113, -0.526968, 0.618277, -0.572728, -0.314984, -0.128506, -0.159026, 0.133541, 0.124109, 0.10196, 0.10196, 0.126376, 0.142461, 0.142461, 0.142461, 0.168193, 0.142461, 0.142461, 0.142461, 0.160108, 0.160108, 0.124109, 0.133541]"
[NH3+]CC[NH+]1CCOC(c2cc(Cl)ccc2F)C1,"[-0.455075, 0.00736, -0.087253, 0.013864, -0.099817, 0.03389, -0.31592, 0.152098, -0.061316, -0.177858, 0.139015, -0.141798, -0.131454, -0.20298, 0.244329, -0.151999, -0.131605, 0.408939, 0.408939, 0.408939, 0.121833, 0.121833, 0.141301, 0.141301, 0.331622, 0.140379, 0.140379, 0.094676, 0.094676, 0.081203, 0.140433, 0.141416, 0.159378, 0.144635, 0.144635]"
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]"
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]"
CCc1nc2ccccn2c1N(C(C)=O)c1ccc(OC)cc1,"[-0.314602, -0.118223, 0.16278, -0.620934, 0.306068, -0.198119, -0.065614, -0.158896, 0.004039, -0.013832, 0.066091, -0.243565, 0.63094, -0.485708, -0.659711, 0.137912, -0.136596, -0.222668, 0.265011, -0.243997, -0.132474, -0.201784, -0.140179, 0.108395, 0.108166, 0.098937, 0.095727, 0.08643, 0.148565, 0.124482, 0.137611, 0.135507, 0.168192, 0.161215, 0.156905, 0.131663, 0.136616, 0.104578, 0.103937, 0.114733, 0.136612, 0.125787]"
[NH3+]CC(c1ccccn1)[NH+](CC(F)(F)F)C1CC1,"[-0.430772, -0.030386, 0.002058, 0.182713, -0.174942, -0.022311, -0.131905, 0.10486, -0.388108, -0.003985, -0.282781, 0.785535, -0.246068, -0.246068, -0.246068, 0.043722, -0.248019, -0.248019, 0.402671, 0.402671, 0.402671, 0.139536, 0.139536, 0.145723, 0.146849, 0.130119, 0.133465, 0.100316, 0.332423, 0.198747, 0.198747, 0.129004, 0.144515, 0.144515, 0.144515, 0.144515]"
N#Cc1c(-n2cncn2)nsc1-c1ccccc1,"[-0.451888, 0.321241, -0.126375, 0.309938, 0.099737, 0.150687, -0.460324, 0.19281, -0.354986, -0.467129, 0.30918, 0.017046, 0.050355, -0.123631, -0.086046, -0.083585, -0.086046, -0.123631, 0.151301, 0.164183, 0.122085, 0.118706, 0.115582, 0.118706, 0.122085]"
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]"
N#Cc1ncccc1OCc1nc(-c2ccccn2)no1,"[-0.470194, 0.303668, 0.080096, -0.371469, 0.082937, -0.074764, -0.171944, 0.219362, -0.208891, -0.058923, 0.428152, -0.522263, 0.296127, 0.173031, -0.14162, -0.026013, -0.129217, 0.115871, -0.406061, -0.286297, -0.068921, 0.104184, 0.145545, 0.175554, 0.155896, 0.155896, 0.134586, 0.131813, 0.135387, 0.098471]"
CCC(C)(CC(=O)OC)NC(=O)c1cnc(C2CCCO2)s1,"[-0.320454, -0.164578, 0.350125, -0.422952, -0.378427, 0.670643, -0.602055, -0.272785, -0.130738, -0.44789, 0.577158, -0.652922, -0.165466, 0.033789, -0.421314, 0.141581, 0.165213, -0.178784, -0.152373, 0.079759, -0.36316, 0.085705, 0.10494, 0.10494, 0.10494, 0.086804, 0.086804, 0.12269, 0.12269, 0.12269, 0.15227, 0.15227, 0.113227, 0.113227, 0.113227, 0.351593, 0.145684, 0.078448, 0.100632, 0.100632, 0.088634, 0.088634, 0.057474, 0.057474]"
Cc1c(C(=O)NCCc2ncon2)c(=O)[nH]c2ccccc12,"[-0.388438, 0.210442, -0.288578, 0.578892, -0.664366, -0.408044, 0.051208, -0.233017, 0.382811, -0.500087, 0.25848, -0.049472, -0.341479, 0.556145, -0.681318, -0.367269, 0.225689, -0.200931, -0.050673, -0.125217, -0.102588, -0.07046, 0.138744, 0.138744, 0.138744, 0.328548, 0.074442, 0.074442, 0.136405, 0.136405, 0.181135, 0.37487, 0.140098, 0.112657, 0.116598, 0.116439]"
CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1,"[-0.292036, -0.032143, -0.192717, 0.040214, -0.294814, 0.099872, -0.11642, -0.386899, -0.063056, -0.129634, 1.135528, -0.564656, -0.605686, -0.113425, -0.042472, -0.071805, -0.065194, 0.04882, 0.319258, -0.489658, -0.088221, 0.139206, 0.139206, 0.139206, 0.117627, 0.117627, 0.138092, 0.362106, 0.144956, 0.14201, 0.1461, 0.152238, 0.16677]"
CC(C)(CO)Cn1cnc2c(Cl)ccc(Cl)c2c1=O,"[-0.387072, 0.176939, -0.387072, 0.078317, -0.608386, -0.097584, -0.110448, 0.232664, -0.473415, 0.198024, 0.076079, -0.121616, -0.098984, -0.148315, 0.157527, -0.10754, -0.174923, 0.518003, -0.582675, 0.111444, 0.111444, 0.111444, 0.111444, 0.111444, 0.111444, 0.05406, 0.05406, 0.433831, 0.104441, 0.104441, 0.139034, 0.152716, 0.149233]"
O1CC[NH+]([C@]23[C@@H]4C(=NO)CC[C@H]2C[C@](C)(C(=NO)C3)C4)CC1,"[-0.333355, 0.044491, -0.086876, -0.057337, 0.179032, -0.114651, 0.197968, -0.267144, -0.439439, -0.192953, -0.157848, -0.044564, -0.191879, 0.123788, -0.386477, 0.200616, -0.252574, -0.449306, -0.292565, -0.181415, -0.097378, 0.033615, 0.080251, 0.101579, 0.118929, 0.129845, 0.326623, 0.108077, 0.448887, 0.111288, 0.107704, 0.098396, 0.089675, 0.09026, 0.100443, 0.098034, 0.108012, 0.122906, 0.109754, 0.449249, 0.148054, 0.138872, 0.102247, 0.105925, 0.134994, 0.148741, 0.105217, 0.082291]"
Cc1nc(N)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12,"[-0.415793, 0.430427, -0.598247, 0.6396, -0.650703, -0.606029, 0.461636, -0.433419, 0.688515, -0.651578, -0.288647, 0.183736, -0.170158, -0.085603, -0.099656, -0.085603, -0.170158, 0.559468, -0.581964, -0.35843, 0.141773, 0.141773, 0.141773, 0.398983, 0.398983, 0.398804, 0.13547, 0.114125, 0.111328, 0.114125, 0.13547]"
S(=O)(=O)(N1C2(c3nc[nH]c3CC1)CCN(C(=O)CC)CC2)C,"[1.276423, -0.670693, -0.658857, -0.38666, 0.224864, 0.019346, -0.50568, 0.12513, -0.271322, 0.122015, -0.204853, -0.010658, -0.229535, -0.00765, -0.183975, 0.540781, -0.666764, -0.217457, -0.302425, -0.017183, -0.227542, -0.560848, 0.118904, 0.375146, 0.094774, 0.113229, 0.094235, 0.093707, 0.107504, 0.0992, 0.087529, 0.062729, 0.115359, 0.119524, 0.101488, 0.099932, 0.108596, 0.090649, 0.080918, 0.09897, 0.106907, 0.212694, 0.216965, 0.214585]"
Cc1ccc(-c2ocnc2C(=O)OCc2nonc2C)cc1,"[-0.381663, 0.179872, -0.158318, -0.106672, -0.00592, 0.200176, -0.161227, 0.229998, -0.411535, -0.069145, 0.59412, -0.572602, -0.260843, 0.022109, 0.125506, -0.268284, 0.066883, -0.291605, 0.229531, -0.383805, -0.108497, -0.159097, 0.12167, 0.123942, 0.125445, 0.116634, 0.118727, 0.168746, 0.125192, 0.122781, 0.155259, 0.145192, 0.126879, 0.118983, 0.121567]"
O=C(Nc1cccs1)OCC(Cl)(Cl)Cl,"[-0.633254, 0.738717, -0.42483, 0.172309, -0.250637, -0.108131, -0.219466, 0.027263, -0.309566, -0.052471, 0.308221, -0.113927, -0.124992, -0.113566, 0.390514, 0.151207, 0.129249, 0.162964, 0.13559, 0.134807]"
s1c(C(=[NH2+])Nc2c(F)cc3c(c2)N(C2CC[NH2+]CC2)CC3)ccc1,"[0.116311, -0.142133, 0.513349, -0.587226, -0.345408, 0.086046, 0.190525, -0.149414, -0.258942, 0.062236, 0.126693, -0.260286, -0.245975, 0.123186, -0.220989, 0.00294, -0.191883, 0.010113, -0.216713, -0.015983, -0.172736, -0.109755, -0.116031, -0.1666, 0.40563, 0.411601, 0.385983, 0.158421, 0.151386, 0.061572, 0.108167, 0.103042, 0.100041, 0.105195, 0.382494, 0.357571, 0.104052, 0.101043, 0.109206, 0.100863, 0.070099, 0.075889, 0.102181, 0.103392, 0.153372, 0.141456, 0.176021]"
Clc1cc2nccc(N/N=C/c3nccn3C)c2cc1,"[-0.136805, 0.171085, -0.243331, 0.245437, -0.52481, 0.151299, -0.271569, 0.21828, -0.185283, -0.169919, -0.052629, 0.227175, -0.556788, -0.027716, -0.119327, 0.062943, -0.241409, -0.071246, -0.097542, -0.15971, 0.143988, 0.094967, 0.119821, 0.32196, 0.145676, 0.129242, 0.156305, 0.131745, 0.131745, 0.131745, 0.137842, 0.136828]"
O=C([O-])c1ccc(NS(=O)(=O)N2CCCC2)s1,"[-0.827494, 0.699898, -0.822583, -0.162883, -0.088221, -0.249355, 0.201542, -0.514415, 1.266435, -0.630271, -0.634946, -0.303157, -0.003225, -0.132859, -0.141307, -0.002747, 0.019622, 0.131541, 0.140613, 0.39828, 0.074061, 0.072084, 0.083483, 0.093626, 0.093689, 0.082746, 0.070581, 0.085262]"
Cc1nc(N)c2c(S(C)(=O)=O)[nH]c(C(=O)[O-])c2n1,"[-0.440779, 0.509097, -0.631035, 0.500728, -0.626967, -0.185395, -0.048183, 1.184854, -0.565456, -0.648884, -0.648884, -0.190674, -0.044681, 0.677406, -0.814485, -0.816163, 0.186707, -0.57863, 0.139416, 0.139416, 0.139416, 0.365555, 0.365555, 0.223895, 0.223895, 0.223895, 0.36038]"
Cc1c(CCO)c(=O)n(C(C)(C)C)n1S(C)(=O)=O,"[-0.409153, 0.248865, -0.170803, -0.157418, 0.134168, -0.64159, 0.478727, -0.591629, -0.203537, 0.357956, -0.416809, -0.416809, -0.416809, -0.252357, 1.260141, -0.570047, -0.60797, -0.60797, 0.153543, 0.153543, 0.153543, 0.09784, 0.09784, 0.051902, 0.051902, 0.43978, 0.122917, 0.122917, 0.122917, 0.122917, 0.122917, 0.122917, 0.122917, 0.122917, 0.122917, 0.225631, 0.225631, 0.225631]"
Cc1cc(C2NC(=O)c3ccccc3N2)c(C)n1-c1ccnn1C(C)C,"[-0.389782, 0.186915, -0.322625, -0.150295, 0.306855, -0.463088, 0.575898, -0.732477, -0.175457, -0.071559, -0.149616, -0.054016, -0.2185, 0.248374, -0.475487, 0.145806, -0.386718, -0.122077, 0.188958, -0.296783, 0.003029, -0.389303, 0.074527, 0.198196, -0.384416, -0.384416, 0.128231, 0.128231, 0.128231, 0.131098, 0.06612, 0.374666, 0.106372, 0.108437, 0.11089, 0.133231, 0.344232, 0.129282, 0.129282, 0.129282, 0.17341, 0.130787, 0.068804, 0.119578, 0.119578, 0.119578, 0.119578, 0.119578, 0.119578]"
C[NH+]1CCCC(CNc2c(N)ccc(F)c2F)C1,"[-0.242197, 0.036526, -0.035897, -0.154118, -0.160644, -0.017398, -0.004306, -0.430198, -0.000201, 0.216361, -0.708866, -0.217905, -0.210653, 0.138014, -0.149888, 0.09543, -0.124575, -0.0761, 0.140877, 0.140877, 0.140877, 0.346941, 0.107634, 0.107634, 0.095543, 0.095543, 0.078893, 0.078893, 0.078543, 0.06438, 0.06438, 0.292664, 0.352471, 0.352471, 0.132716, 0.148382, 0.113447, 0.113447]"
O1C2(OC[C@@H]1[C@H]1[NH2+]CCCC1)c1c(cccc1)-c1c2cccc1,"[-0.355222, 0.397933, -0.355591, -0.011304, 0.116647, 0.091845, -0.220197, 0.009194, -0.161302, -0.126404, -0.19185, -0.083951, 0.032483, -0.131221, -0.095824, -0.098713, -0.104184, 0.030434, -0.074268, -0.102281, -0.09883, -0.086726, -0.135281, 0.121816, 0.079262, 0.096628, 0.094182, 0.37255, 0.355069, 0.100396, 0.10428, 0.089732, 0.097286, 0.078579, 0.076148, 0.095338, 0.098041, 0.11501, 0.110022, 0.108936, 0.115878, 0.113584, 0.106478, 0.106484, 0.118913]"
Clc1c2c(c(Cl)cc1)OC[C@H](C1=NCCN1)O2,"[-0.100978, 0.054034, 0.101644, 0.098285, 0.053653, -0.109147, -0.152485, -0.159287, -0.230018, -0.000783, 0.074829, 0.36423, -0.581733, 0.016109, 0.013558, -0.433077, -0.235344, 0.143163, 0.143163, 0.104382, 0.104382, 0.116943, 0.077748, 0.077748, 0.071374, 0.071374, 0.316235]"
Oc1cc(Cc2ccccc2)cnc1C[NH+]1CCOCC1,"[-0.494978, 0.256808, -0.249629, 0.110273, -0.211771, 0.105494, -0.157587, -0.093814, -0.115711, -0.093814, -0.157587, 0.01209, -0.407218, 0.092925, -0.106222, 0.004246, -0.084363, 0.048226, -0.321512, 0.048226, -0.084363, 0.471897, 0.16849, 0.108823, 0.108823, 0.111067, 0.106234, 0.106641, 0.106234, 0.111067, 0.083191, 0.140576, 0.140576, 0.286793, 0.13005, 0.13005, 0.082417, 0.082417, 0.082417, 0.082417, 0.13005, 0.13005]"
CCOC(=O)c1nn(C(C)(C)C)c(N)c1Br,"[-0.361641, 0.124511, -0.26986, 0.603989, -0.641659, -0.035176, -0.348179, 0.050533, 0.347703, -0.41813, -0.41813, -0.41813, 0.291396, -0.683732, -0.148106, -0.055022, 0.117629, 0.117629, 0.117629, 0.075079, 0.075079, 0.128269, 0.128269, 0.128269, 0.128269, 0.128269, 0.128269, 0.128269, 0.128269, 0.128269, 0.361084, 0.361084]"
O=C(CCCc1ccccc1)Nc1nonc1C(=O)N1CCOCC1,"[-0.615165, 0.649451, -0.284878, -0.096224, -0.167857, 0.107295, -0.163183, -0.100827, -0.119825, -0.100126, -0.163863, -0.411264, 0.311329, -0.303968, 0.079634, -0.160441, -0.01889, 0.474629, -0.602646, -0.102529, -0.080627, 0.05028, -0.356782, 0.051814, -0.073407, 0.131723, 0.131723, 0.07539, 0.07539, 0.087236, 0.087236, 0.110613, 0.104679, 0.104753, 0.104679, 0.110613, 0.349254, 0.102355, 0.102355, 0.07884, 0.07884, 0.07884, 0.07884, 0.102355, 0.102355]"
N#CC(c1ccccc1)C1CCCN1C(=O)c1c[nH]c2cccc(F)c12,"[-0.553469, 0.37171, -0.123693, 0.076254, -0.148911, -0.087269, -0.101459, -0.087269, -0.148911, 0.120804, -0.169995, -0.130992, -0.020849, -0.189901, 0.525902, -0.672327, -0.184538, -0.001007, -0.274356, 0.185877, -0.219661, -0.077246, -0.272546, 0.26318, -0.155581, -0.145878, 0.159547, 0.120153, 0.110544, 0.109676, 0.110544, 0.120153, 0.068011, 0.092313, 0.092313, 0.086276, 0.086276, 0.079532, 0.079532, 0.141753, 0.383642, 0.130601, 0.10934, 0.141931]"
COc1cccc(F)c1C1[NH2+]CCc2cccc(O)c21,"[-0.133627, -0.19937, 0.242218, -0.262621, -0.026022, -0.279061, 0.291521, -0.147759, -0.212222, 0.12538, -0.211572, 0.011226, -0.193764, 0.082455, -0.206286, -0.064796, -0.268288, 0.30027, -0.517772, -0.138248, 0.109908, 0.109908, 0.109908, 0.128751, 0.118466, 0.14717, 0.109609, 0.356086, 0.356086, 0.108534, 0.108534, 0.111076, 0.111076, 0.111076, 0.106448, 0.14112, 0.464582]"
COc1c(OC)c(OC)c2c(c1OC)C1C=C(C)C2CC1,"[-0.129509, -0.225284, 0.032439, 0.050645, -0.225284, -0.129509, 0.071158, -0.228449, -0.126892, -0.036296, -0.060294, 0.10347, -0.228449, -0.126892, -0.051925, -0.075421, 0.165832, -0.372484, -0.086228, -0.292158, -0.261165, 0.09757, 0.09757, 0.09757, 0.09757, 0.09757, 0.09757, 0.098022, 0.098022, 0.098022, 0.098022, 0.098022, 0.098022, 0.083492, 0.08782, 0.108852, 0.108852, 0.108852, 0.092441, 0.118217, 0.118217, 0.1162, 0.1162]"
[NH3+][C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(Cl)ccc1F,"[-0.488872, 0.213374, -0.245295, 0.13472, -0.184133, -0.184133, 0.13472, -0.245295, -0.222791, 0.087195, -0.248841, 0.151609, -0.151972, -0.167724, -0.191977, 0.188835, -0.145908, 0.400208, 0.400208, 0.400208, 0.067484, 0.100302, 0.100302, 0.068096, 0.082703, 0.082703, 0.082703, 0.082703, 0.068096, 0.100302, 0.100302, 0.147831, 0.134076, 0.148261]"
COSc1ccc(-c2cn3c(n2)SCC3)c(OC)c1,"[-0.120741, -0.243674, 0.051393, 0.053299, -0.178404, -0.091588, -0.084128, 0.143536, -0.169497, 0.003233, 0.225577, -0.580753, -0.078318, -0.142587, 0.000635, 0.240784, -0.207456, -0.129694, -0.28787, 0.100179, 0.100179, 0.100179, 0.115788, 0.109814, 0.157639, 0.124516, 0.124516, 0.099655, 0.099655, 0.107026, 0.107026, 0.107026, 0.143052]"
P([O-])([O-])(=O)CCC1C2C([NH2+]C(C([O-])=O)C1)CCCC2,"[1.387752, -0.967767, -0.973317, -0.979626, -0.401292, -0.117177, -0.01248, -0.054306, 0.119332, -0.226893, 0.010096, 0.58648, -0.6233, -0.70337, -0.220105, -0.183494, -0.116417, -0.127375, -0.153397, 0.054916, 0.060928, 0.063931, 0.079771, 0.036687, 0.071446, 0.047832, 0.285891, 0.270621, 0.060779, 0.113022, 0.084006, 0.057717, 0.075709, 0.05064, 0.051086, 0.076369, 0.060789, 0.045322, 0.109193]"
CC(C1CC1)n1cc(C(=O)[O-])c(-c2ccsc2)n1,"[-0.379772, 0.136381, -0.061602, -0.23717, -0.23717, 0.126873, -0.080204, -0.226163, 0.718681, -0.854247, -0.802636, 0.146281, 0.032142, -0.154632, -0.196638, 0.083796, -0.222657, -0.382032, 0.121522, 0.121522, 0.121522, 0.076729, 0.085972, 0.113908, 0.113908, 0.113908, 0.113908, 0.151753, 0.127101, 0.163932, 0.16508]"
Cn1ccnc1C1C(C(=O)[O-])CCC(=O)N1CCNc1ncccn1,"[-0.224552, 0.037555, -0.121109, -0.031068, -0.559759, 0.218215, 0.040388, -0.16106, 0.709588, -0.812415, -0.810102, -0.123159, -0.275481, 0.541707, -0.686573, -0.177924, -0.043739, 0.016186, -0.400615, 0.540089, -0.523436, 0.172448, -0.260082, 0.172448, -0.523436, 0.119011, 0.119011, 0.119011, 0.140706, 0.123842, 0.082729, 0.11697, 0.087882, 0.087882, 0.133705, 0.133705, 0.103634, 0.103634, 0.070966, 0.070966, 0.334134, 0.101846, 0.134407, 0.101846]"
[NH3+]CC1CCC(C(=O)Nc2nc3ccccc3[nH]2)CC1,"[-0.441981, 0.013034, -0.007901, -0.167163, -0.138456, -0.115761, 0.600734, -0.622149, -0.466882, 0.538861, -0.643194, 0.145308, -0.177186, -0.123845, -0.113173, -0.196877, 0.152393, -0.3836, -0.139524, -0.153955, 0.395371, 0.395371, 0.395371, 0.092683, 0.092683, 0.070061, 0.081452, 0.081452, 0.082424, 0.082424, 0.103088, 0.385213, 0.123144, 0.106845, 0.10439, 0.131863, 0.389729, 0.082424, 0.082424, 0.081452, 0.081452]"
S1C2=N[C@](NC(=O)c3c(F)cccc3)(C(F)(F)F)C(=O)N2CC1,"[0.02852, 0.31905, -0.566233, 0.118884, -0.430796, 0.58126, -0.606333, -0.180566, 0.292844, -0.156048, -0.228986, -0.042178, -0.118141, -0.080166, 0.720834, -0.232229, -0.232229, -0.232229, 0.477593, -0.511175, -0.175517, 0.015797, -0.157443, 0.365126, 0.156588, 0.117157, 0.1189, 0.136797, 0.11326, 0.11326, 0.1372, 0.1372]"
COC(=O)C(C)(C)Oc1ccc2c(c1)OC(CO)CC2,"[-0.134421, -0.23075, 0.55995, -0.585063, 0.278858, -0.429387, -0.429387, -0.32129, 0.302004, -0.274996, -0.106517, -0.049137, 0.23692, -0.357603, -0.293156, 0.162129, 0.068164, -0.635952, -0.199031, -0.141856, 0.116318, 0.116318, 0.116318, 0.139527, 0.139527, 0.139527, 0.139527, 0.139527, 0.139527, 0.127493, 0.116071, 0.15046, 0.057259, 0.069293, 0.069293, 0.434697, 0.098392, 0.098392, 0.086523, 0.086523]"
S=c1n(-c2sc(C)cn2)c(=O)c2c([nH]1)cccc2,"[-0.638521, 0.43675, -0.213468, 0.263592, 0.033873, 0.092784, -0.362083, -0.044695, -0.408438, 0.54718, -0.560504, -0.151432, 0.242959, -0.318538, -0.18854, -0.037676, -0.107303, -0.058529, 0.137981, 0.137981, 0.137981, 0.138635, 0.387484, 0.159649, 0.127327, 0.1223, 0.12325]"
CC(=O)OC1COC(C#N)C(OC(C)=O)C1CC(=O)[O-],"[-0.514472, 0.726593, -0.637162, -0.321537, 0.150539, -0.006761, -0.295998, 0.100194, 0.309911, -0.46339, 0.103134, -0.30363, 0.72419, -0.511019, -0.622247, -0.048324, -0.314575, 0.742275, -0.863298, -0.781825, 0.169917, 0.169917, 0.169917, 0.072979, 0.089876, 0.089876, 0.137619, 0.073296, 0.169917, 0.169917, 0.169917, 0.102574, 0.120839, 0.120839]"
Fc1ccc(-c2cn3nc(N4CCC4)sc3n2)cc1,"[-0.174034, 0.291363, -0.235334, -0.099577, 0.024578, 0.127914, -0.193661, 0.173297, -0.415192, 0.252708, -0.145805, -0.009782, -0.16802, -0.009782, 0.005386, 0.193645, -0.538292, -0.099577, -0.235334, 0.149062, 0.112713, 0.174729, 0.087996, 0.087996, 0.102618, 0.102618, 0.087996, 0.087996, 0.112713, 0.149062]"
Cc1ccc2c(c1)-c1oc(=O)c(C(N)=O)cc1C(C)O2,"[-0.366878, 0.132849, -0.108719, -0.218995, 0.258793, -0.128008, -0.154002, 0.26331, -0.216235, 0.597123, -0.639882, -0.252173, 0.659679, -0.680169, -0.726744, -0.007942, -0.121996, 0.241134, -0.408767, -0.285745, 0.119331, 0.116851, 0.117418, 0.119965, 0.142701, 0.125186, 0.387065, 0.407513, 0.164106, 0.075697, 0.132345, 0.126732, 0.128459]"
C=CCn1c(O)c(C[N@@H+]2CO[C@@H](C)C2)c(C)c(C#N)c1=O,"[-0.323888, -0.066258, -0.041173, -0.183159, 0.438746, -0.452431, -0.210059, -0.066495, -0.022015, 0.121862, -0.344612, 0.255748, -0.408225, -0.121337, 0.220011, -0.406592, -0.242902, 0.355995, -0.552623, 0.520676, -0.631942, 0.14501, 0.14501, 0.111205, 0.132794, 0.132794, 0.456639, 0.143251, 0.143251, 0.320991, 0.124952, 0.124952, 0.050714, 0.127026, 0.127026, 0.127026, 0.135914, 0.135914, 0.158736, 0.158736, 0.158736]"
CCOC(=O)c1c(C(F)(F)F)oc(N)c1-c1ncc[nH]1,"[-0.371263, 0.121334, -0.262714, 0.620829, -0.588304, -0.133064, -0.041464, 0.753273, -0.250538, -0.250538, -0.250538, -0.17376, 0.459032, -0.633323, -0.244338, 0.342279, -0.527977, -0.063981, -0.07678, -0.274315, 0.126605, 0.126605, 0.126605, 0.080156, 0.080156, 0.376166, 0.376166, 0.126392, 0.140056, 0.287244]"
ClC1(Cl)[C@](C(=O)N/N=C/c2c(C)n(C)nc2)(C)C1,"[-0.133225, 0.222403, -0.133225, 0.010498, 0.523977, -0.654547, -0.261258, -0.225227, 0.072925, -0.133724, 0.163185, -0.398, 0.184789, -0.253229, -0.426968, -0.018509, -0.35745, -0.33041, 0.339107, 0.123279, 0.143754, 0.143754, 0.143754, 0.132205, 0.132205, 0.132205, 0.131371, 0.129357, 0.129357, 0.129357, 0.169146, 0.169146]"
CCOc1ccc2nc(NC3=NC[NH+](CC)CN3)nc(C)c2c1,"[-0.371675, 0.118189, -0.278061, 0.256986, -0.183136, -0.143043, 0.233621, -0.575141, 0.547175, -0.512034, 0.553125, -0.591291, 0.118322, -0.071045, 0.009953, -0.357521, 0.111056, -0.461352, -0.521965, 0.370173, -0.41483, -0.069994, -0.238492, 0.120331, 0.118048, 0.117221, 0.069597, 0.065357, 0.134852, 0.126148, 0.375853, 0.117871, 0.11352, 0.342227, 0.110619, 0.113858, 0.124938, 0.130393, 0.117805, 0.120979, 0.118587, 0.369682, 0.146358, 0.145127, 0.136609, 0.135]"
COCC(O)(c1ccc(C)cc1)c1ccc(C)cc1,"[-0.131199, -0.268707, -0.036569, 0.259385, -0.614523, 0.002619, -0.131103, -0.165621, 0.154984, -0.372893, -0.165621, -0.131103, 0.002619, -0.131103, -0.165621, 0.154984, -0.372893, -0.165621, -0.131103, 0.093501, 0.093501, 0.093501, 0.071291, 0.071291, 0.42017, 0.105904, 0.110672, 0.116588, 0.116588, 0.116588, 0.110672, 0.105904, 0.105904, 0.110672, 0.116588, 0.116588, 0.116588, 0.110672, 0.105904]"
O=C(OCC1=CC[N+](O)(C)C1COC(=O)NC)NC,"[-0.714651, 0.726792, -0.321793, 0.043352, 0.009937, -0.168104, -0.091571, 0.349793, -0.463607, -0.320017, 0.006799, 0.025883, -0.336535, 0.717354, -0.69558, -0.417682, -0.152143, -0.41492, -0.149999, 0.099976, 0.096639, 0.158264, 0.149363, 0.164483, 0.460815, 0.162925, 0.155811, 0.184527, 0.147064, 0.111015, 0.107236, 0.382497, 0.092764, 0.100489, 0.118318, 0.364379, 0.093586, 0.104237, 0.112306]"
CN(c1cn(C2CCC(CO)O2)c(=O)[nH]c1=O)C1CCCCC1,"[-0.230601, -0.213326, -0.070174, 0.008374, -0.185615, 0.300826, -0.206177, -0.181686, 0.164176, 0.055246, -0.623835, -0.377973, 0.656125, -0.621537, -0.475034, 0.544864, -0.624125, 0.125181, -0.185378, -0.113517, -0.126267, -0.113517, -0.185378, 0.098453, 0.098453, 0.098453, 0.157488, 0.092303, 0.107165, 0.107165, 0.094546, 0.094546, 0.039496, 0.066041, 0.066041, 0.426529, 0.396148, 0.046074, 0.075383, 0.075383, 0.064832, 0.064832, 0.064795, 0.064795, 0.064832, 0.064832, 0.075383, 0.075383]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C2)cc(CNC(=O)C)c(=O)[nH]1,"[-0.603432, 0.650782, -0.186082, 0.300711, -0.376193, 0.099009, 0.080048, -0.650325, 0.228879, -0.66906, -0.297068, 0.057874, -0.174969, 0.023431, -0.419607, 0.669069, -0.756957, -0.482113, 0.576842, -0.653777, -0.472057, 0.098541, 0.071638, 0.063811, 0.063811, 0.441413, 0.059005, 0.45341, 0.125214, 0.125214, 0.173099, 0.08076, 0.08076, 0.340402, 0.158971, 0.158971, 0.158971, 0.401003]"
Cc1nc(C)c(C(=O)NCC2CC23CCc2ccccc23)o1,"[-0.458387, 0.514954, -0.576595, 0.25672, -0.387732, -0.050037, 0.521487, -0.675851, -0.391281, 0.029663, -0.087299, -0.296467, 0.097753, -0.160261, -0.156616, 0.064844, -0.159826, -0.118861, -0.11627, -0.153239, 0.007293, -0.200118, 0.165091, 0.165091, 0.165091, 0.13828, 0.13828, 0.13828, 0.347754, 0.076082, 0.076082, 0.092571, 0.121032, 0.121032, 0.079045, 0.079045, 0.085364, 0.085364, 0.109571, 0.101262, 0.104661, 0.10715]"
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]"
Cn1cc(CC2(O)C(=O)OC3C(O)COC23O)c2ccccc12,"[-0.222265, 0.017703, -0.122492, -0.042028, -0.220124, 0.133165, -0.557032, 0.554911, -0.511487, -0.305441, 0.028879, 0.18766, -0.635326, -0.00304, -0.365201, 0.36364, -0.629189, -0.041341, -0.132615, -0.140439, -0.115175, -0.193885, 0.101048, 0.119127, 0.119127, 0.119127, 0.148013, 0.118609, 0.118609, 0.398658, 0.095089, 0.070719, 0.452205, 0.095111, 0.095111, 0.46212, 0.110095, 0.102313, 0.105667, 0.120374]"
O=C([O-])c1ccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)cc1,"[-0.826336, 0.692694, -0.826646, -0.064294, -0.077563, -0.17356, 0.204945, -0.228211, 0.31862, -0.2517, 0.075804, -0.132273, -0.240749, 0.332348, -0.577057, -0.240749, -0.132273, -0.37654, -0.259411, 0.617209, -0.700591, -0.17356, -0.077563, 0.114632, 0.135234, 0.12864, 0.12864, 0.116279, 0.135599, 0.464911, 0.135599, 0.116279, 0.391775, 0.135234, 0.114632]"
NC(=O)C(Sc1ccccc1)Sc1ccccc1,"[-0.677901, 0.642878, -0.704079, -0.144366, -0.130575, 0.061776, -0.12789, -0.087303, -0.088365, -0.087303, -0.12789, -0.130575, 0.061776, -0.12789, -0.087303, -0.088365, -0.087303, -0.12789, 0.390785, 0.390785, 0.138088, 0.116719, 0.113026, 0.109965, 0.113026, 0.116719, 0.116719, 0.113026, 0.109965, 0.113026, 0.116719]"
Cc1c2c(nn1C)C(c1ccccc1)=NCC(=O)N2,"[-0.384867, 0.088802, 0.041822, 0.011723, -0.405931, 0.206318, -0.253116, 0.218062, 0.017505, -0.121928, -0.097058, -0.08553, -0.097058, -0.121928, -0.414431, -0.121198, 0.598306, -0.686156, -0.364785, 0.143334, 0.143334, 0.143334, 0.135754, 0.135754, 0.135754, 0.107617, 0.111971, 0.109913, 0.111971, 0.107617, 0.110734, 0.110734, 0.363627]"
Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1,"[-0.385465, 0.139448, -0.306919, -0.317682, 0.144498, -0.383344, 0.043778, -0.335884, 0.298554, -0.141138, -0.150085, 0.298811, -0.160408, -0.082891, 0.044551, -0.350055, 0.042933, -0.068503, -0.317424, -0.334024, 0.119417, 0.143481, 0.126941, 0.13905, 0.140765, 0.120163, 0.117424, 0.141437, 0.317927, 0.140701, 0.152144, 0.118573, 0.078813, 0.063147, 0.08691, 0.088646, 0.064394, 0.084631, 0.076684]"
O=C(OCc1ccccc1)N(C1CCC[NH2+]C1)C(F)(F)F,"[-0.589945, 0.714695, -0.297631, 0.035883, 0.069671, -0.144296, -0.096993, -0.103947, -0.096993, -0.144296, -0.438999, 0.132555, -0.194116, -0.143373, -0.006424, -0.190532, -0.060929, 0.893405, -0.252382, -0.252382, -0.252382, 0.089501, 0.089501, 0.116662, 0.108884, 0.109227, 0.108884, 0.116662, 0.104961, 0.095173, 0.095173, 0.095794, 0.095794, 0.106773, 0.106773, 0.374447, 0.374447, 0.115377, 0.115377]"
C[NH+]1CCC=C(c2nc(CCNC(=O)c3cccs3)cs2)C1,"[-0.245324, 0.044391, -0.036585, -0.142378, -0.099899, -0.017151, 0.169504, -0.473449, 0.245539, -0.212547, 0.047251, -0.390471, 0.558794, -0.695609, -0.143852, -0.125493, -0.117687, -0.172966, 0.095511, -0.282565, 0.071895, -0.077518, 0.144983, 0.144983, 0.144983, 0.343254, 0.117301, 0.117301, 0.113359, 0.113359, 0.121609, 0.108021, 0.108021, 0.078644, 0.078644, 0.353232, 0.15054, 0.136307, 0.171045, 0.183543, 0.13574, 0.13574]"
CCC1CNc2cc(C(=O)C3CCC[NH2+]3)ccc2O1,"[-0.319016, -0.144699, 0.176495, -0.058268, -0.433934, 0.120652, -0.182312, -0.072136, 0.407343, -0.533969, 0.043379, -0.169821, -0.143223, 0.004917, -0.207223, -0.11309, -0.204806, 0.203963, -0.266975, 0.102145, 0.102145, 0.102145, 0.087203, 0.087203, 0.056652, 0.08765, 0.08765, 0.332509, 0.126922, 0.134463, 0.101584, 0.101584, 0.09474, 0.09474, 0.101933, 0.101933, 0.361846, 0.361846, 0.124684, 0.141149]"
O=c1[nH]c(Cc2ccc(F)cc2)nc2c1C[NH2+]CC2,"[-0.67169, 0.568282, -0.384441, 0.46478, -0.284688, 0.086235, -0.1151, -0.230598, 0.294601, -0.17105, -0.230598, -0.1151, -0.545322, 0.290634, -0.207954, -0.009942, -0.194973, 0.003593, -0.23138, 0.369758, 0.135764, 0.135764, 0.122714, 0.149577, 0.149577, 0.122714, 0.122893, 0.122893, 0.379019, 0.379019, 0.114649, 0.114649, 0.132863, 0.132863]"
O=C1N(C)[C@H]2[C@](C)(C=C1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](C(=O)N)CC3)CC1)CC2,"[-0.722622, 0.531493, -0.120242, -0.213067, 0.072802, 0.098696, -0.382563, -0.044251, -0.277297, -0.050209, -0.032421, -0.044815, 0.150538, -0.380383, -0.169021, 0.641132, -0.723441, -0.70085, -0.142472, -0.161079, -0.181384, -0.149672, -0.149749, -0.174948, 0.112807, 0.112807, 0.112807, 0.048399, 0.118453, 0.118453, 0.118453, 0.113441, 0.144597, 0.057934, 0.061618, 0.057062, 0.112503, 0.112503, 0.112503, 0.101748, 0.381383, 0.381383, 0.077805, 0.077805, 0.077153, 0.077153, 0.073184, 0.073184, 0.077272, 0.077272, 0.080098, 0.080098, 0.087974, 0.087974]"
CC[NH2+]C1C2(CCCCC2)NC(=O)C12CCCCC2,"[-0.363536, 0.047258, -0.215981, -0.0007, 0.221853, -0.218656, -0.116326, -0.127477, -0.116326, -0.218656, -0.446877, 0.559994, -0.668667, -0.013154, -0.165552, -0.121729, -0.120664, -0.121729, -0.165552, 0.127014, 0.127014, 0.127014, 0.104724, 0.104724, 0.342024, 0.342024, 0.099461, 0.097062, 0.097062, 0.077937, 0.077937, 0.070583, 0.070583, 0.077937, 0.077937, 0.097062, 0.097062, 0.350712, 0.094114, 0.094114, 0.07387, 0.07387, 0.067332, 0.067332, 0.07387, 0.07387, 0.094114, 0.094114]"
O=C(OCc1ccccc1)N1[C@@H]2C(C)(C)C(=O)N(C(=O)C)[C@H]2CC1,"[-0.646, 0.685719, -0.307012, 0.035882, 0.067307, -0.152639, -0.093526, -0.106361, -0.097176, -0.142889, -0.25055, 0.030359, 0.081423, -0.382818, -0.369487, 0.532657, -0.548701, -0.273321, 0.671187, -0.633662, -0.498496, 0.080189, -0.206819, -0.001739, 0.083115, 0.08276, 0.113385, 0.105533, 0.107395, 0.108396, 0.117018, 0.083177, 0.125518, 0.116477, 0.119054, 0.119384, 0.127922, 0.12827, 0.172204, 0.175656, 0.162808, 0.085773, 0.107839, 0.110052, 0.08757, 0.087163]"
Cn1ccsc1=NC(=O)c1nc2ncc(Br)cn2n1,"[-0.227819, 0.046477, -0.037587, -0.233728, 0.085414, 0.29058, -0.561944, 0.557114, -0.653389, 0.234836, -0.521409, 0.424173, -0.393813, 0.119357, 0.008918, -0.060827, 0.009734, 0.153649, -0.376524, 0.13557, 0.13557, 0.13557, 0.176145, 0.20268, 0.145649, 0.205605]"
O=C(OCC)/C(C#N)=C1\N=CN(c2ccccc2)C=C1,"[-0.624386, 0.64959, -0.307774, 0.132716, -0.36685, -0.327755, 0.366865, -0.606689, 0.300282, -0.418329, 0.221354, -0.004747, 0.142661, -0.179323, -0.073554, -0.097286, -0.073554, -0.179323, 0.064693, -0.229893, 0.072421, 0.072421, 0.120437, 0.120437, 0.120437, 0.147834, 0.145805, 0.115637, 0.111716, 0.115637, 0.145805, 0.161064, 0.161655]"
[O-][N+](=O)c1c(NN=C2C(=O)N(C)c3c(cccc3)C2=O)cccc1,"[-0.412136, 0.597556, -0.408862, -0.024536, 0.174644, -0.103319, -0.057962, -0.088909, 0.474609, -0.641943, -0.08844, -0.218241, 0.175478, -0.133516, -0.0652, -0.126586, -0.035085, -0.199555, 0.392522, -0.513954, -0.162768, -0.022718, -0.09148, -0.099058, 0.267177, 0.12414, 0.122217, 0.129734, 0.112746, 0.120077, 0.121774, 0.134669, 0.131913, 0.135354, 0.133747, 0.145914]"
O=C(N/C=C/c1ccc(O)cc1)/C(OC)=C/c1ccc(O)cc1,"[-0.679053, 0.483298, -0.342444, 0.051083, -0.220856, 0.069837, -0.116389, -0.253645, 0.333348, -0.577617, -0.23279, -0.119713, 0.066019, -0.231481, -0.123461, -0.184061, 0.070233, -0.106837, -0.254256, 0.344236, -0.565459, -0.236295, -0.098711, 0.338018, 0.101383, 0.129432, 0.110579, 0.141301, 0.465675, 0.130187, 0.109298, 0.096771, 0.109078, 0.090027, 0.127581, 0.118997, 0.14475, 0.467272, 0.135849, 0.108818]"
CCc1nn(CC(=O)c2ccc(C)cc2)c(=N)s1,"[-0.310633, -0.131677, 0.200259, -0.348387, 0.01252, -0.18551, 0.464295, -0.540774, -0.074073, -0.080875, -0.164241, 0.194332, -0.38434, -0.164241, -0.080875, 0.364149, -0.765973, -0.07403, 0.108455, 0.108455, 0.108455, 0.108813, 0.108813, 0.141944, 0.141944, 0.117926, 0.121199, 0.126456, 0.126456, 0.126456, 0.121199, 0.117926, 0.385579]"
[O-]C(=O)[C@@]1(C)N=C2N(C=Cc3c2cccc3)[C@@](O)(C)[C@@H]1O,"[-0.770555, 0.665097, -0.78996, 0.127681, -0.385897, -0.569968, 0.324203, -0.147015, 0.031935, -0.265064, 0.102387, -0.050046, -0.105411, -0.107362, -0.083584, -0.151246, 0.431011, -0.630668, -0.462146, 0.081133, -0.597842, 0.12522, 0.126126, 0.122269, 0.118996, 0.13168, 0.09849, 0.11244, 0.110396, 0.117928, 0.418909, 0.139204, 0.138867, 0.140963, 0.06896, 0.382869]"
Cc1cccc(C2CN(CC[NH3+])C(=O)N2C(C)C)c1,"[-0.375467, 0.167697, -0.180278, -0.088588, -0.159023, 0.05551, 0.078797, -0.069499, -0.208486, -0.053332, 0.027125, -0.449439, 0.581751, -0.688238, -0.280585, 0.235713, -0.391636, -0.391636, -0.219297, 0.118794, 0.118794, 0.118794, 0.110872, 0.108533, 0.106397, 0.072127, 0.092014, 0.092014, 0.100386, 0.100386, 0.093156, 0.093156, 0.40241, 0.40241, 0.40241, 0.0503, 0.117838, 0.117838, 0.117838, 0.117838, 0.117838, 0.117838, 0.118931]"
COc1cncc(N)c1I,"[-0.120165, -0.220546, 0.214718, -0.096804, -0.379618, -0.042151, 0.262097, -0.659541, -0.172788, -0.046883, 0.109028, 0.109028, 0.109028, 0.106299, 0.110746, 0.358777, 0.358777]"
CC(NC(=O)c1ccccc1)NC(=O)c1ccccc1,"[-0.413099, 0.366757, -0.460068, 0.573129, -0.682289, -0.04858, -0.121568, -0.090517, -0.096902, -0.090517, -0.121568, -0.460068, 0.573129, -0.682289, -0.04858, -0.121568, -0.090517, -0.096902, -0.090517, -0.121568, 0.129359, 0.129359, 0.129359, 0.061699, 0.365929, 0.118199, 0.112505, 0.109826, 0.112505, 0.118199, 0.365929, 0.118199, 0.112505, 0.109826, 0.112505, 0.118199]"
CC(=O)OC1(C(F)(F)F)Oc2ccc(Cl)cc2NC1=O,"[-0.513643, 0.733162, -0.549732, -0.341762, 0.165162, 0.684236, -0.214556, -0.227283, -0.225168, -0.255135, 0.163274, -0.157508, -0.161485, 0.153827, -0.140432, -0.240629, 0.146737, -0.342741, 0.501072, -0.58437, 0.187167, 0.186209, 0.164918, 0.157161, 0.140404, 0.174953, 0.396162]"
CCS(=O)(=O)N=c1ccccn1S(C)(=O)=O,"[-0.300184, -0.277043, 1.264153, -0.687504, -0.687504, -0.680617, 0.440287, -0.24542, 0.026086, -0.184215, 0.069835, -0.224403, 1.295175, -0.567369, -0.611689, -0.611689, 0.119772, 0.119772, 0.119772, 0.166, 0.166, 0.150468, 0.135238, 0.149916, 0.148217, 0.235648, 0.235648, 0.235648]"
S=C(N/N=C/c1ncccc1)N[C@H]1[C@@H]2C=C[C@H](C1)C2,"[-0.779264, 0.45527, -0.224312, -0.187274, 0.001655, 0.229043, -0.456338, 0.109883, -0.143952, -0.023048, -0.18039, -0.35314, 0.151711, -0.032849, -0.163607, -0.154285, 0.030308, -0.220228, -0.192893, 0.353388, 0.13478, 0.098706, 0.128302, 0.124791, 0.13887, 0.349112, 0.049125, 0.078134, 0.11718, 0.117806, 0.071136, 0.098185, 0.098185, 0.088004, 0.088004]"
O=C(c1ccc(C2CCC[NH2+]C2)cc1)N1CCC(F)(F)CC1,"[-0.69525, 0.497993, -0.047502, -0.108744, -0.140218, 0.08232, -0.040008, -0.158546, -0.152588, -0.003536, -0.193009, -0.030991, -0.140218, -0.108744, -0.14184, -0.002403, -0.319665, 0.578744, -0.265112, -0.265112, -0.319665, -0.002403, 0.12066, 0.118069, 0.081507, 0.082354, 0.082354, 0.092879, 0.092879, 0.101364, 0.101364, 0.371831, 0.371831, 0.104951, 0.104951, 0.118069, 0.12066, 0.088066, 0.088066, 0.139627, 0.139627, 0.139627, 0.139627, 0.088066, 0.088066]"
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]"
O=C(OCC12C3(C)C4(OC4)C(OC1C=C(C)C(O)C2)C(O)C3O)C,"[-0.63965, 0.718646, -0.262775, 0.003555, 0.028839, 0.013176, -0.373609, 0.145053, -0.323074, -0.094739, 0.057328, -0.357542, 0.160879, -0.248813, 0.088415, -0.371967, 0.218802, -0.631283, -0.249311, 0.13601, -0.630007, 0.151621, -0.577824, -0.509921, 0.082696, 0.07664, 0.115724, 0.121558, 0.108199, 0.129158, 0.128176, 0.087762, 0.048763, 0.119466, 0.128536, 0.120647, 0.125367, 0.04577, 0.429339, 0.102503, 0.092769, 0.05094, 0.456723, 0.066066, 0.403842, 0.156903, 0.173249, 0.177392]"
Nn1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1,"[-0.54573, 0.108572, 0.230186, -0.025781, -0.087139, -0.23291, 0.349592, -0.560461, -0.250024, -0.08171, -0.419965, -0.419846, 0.21782, -0.029675, -0.083315, -0.249325, 0.349595, -0.568996, -0.228785, -0.096299, 0.329483, 0.339386, 0.095692, 0.137801, 0.465453, 0.148831, 0.107274, 0.113404, 0.149225, 0.479632, 0.136327, 0.121686]"
O=c1n(C)c(OCCC)nc(C[C@@]23O[C@@H]2CCCC3)c1,"[-0.682593, 0.558695, -0.137709, -0.209697, 0.537584, -0.255088, 0.070337, -0.105545, -0.32572, -0.586925, 0.366225, -0.290192, 0.2537, -0.434434, 0.096334, -0.168544, -0.114504, -0.113657, -0.205519, -0.416033, 0.127463, 0.127463, 0.127463, 0.076153, 0.076153, 0.081498, 0.081498, 0.104265, 0.104265, 0.104265, 0.132786, 0.132786, 0.084822, 0.088658, 0.088658, 0.067418, 0.067418, 0.07021, 0.07021, 0.095083, 0.095083, 0.159668]"
O=c1[nH]c(O)c(C2[NH2+]CCC3=c4ccccc4=NC23)c(=O)[nH]1,"[-0.687537, 0.747232, -0.483739, 0.52446, -0.469148, -0.392865, 0.138512, -0.21555, 0.006131, -0.200685, 0.076069, -0.047035, -0.100587, -0.110942, -0.031491, -0.190254, 0.269462, -0.559723, 0.036651, 0.593648, -0.656753, -0.48747, 0.427125, 0.497403, 0.114399, 0.354668, 0.354668, 0.119717, 0.119717, 0.12624, 0.12624, 0.115547, 0.117352, 0.114137, 0.126145, 0.124059, 0.404196]"
CC1(C)[C@]2(c3nnc(C4([NH3+])CC4)o3)CC[C@@]1(C)C(=O)O2,"[-0.376471, 0.133987, -0.39279, 0.152439, 0.328613, -0.294936, -0.331311, 0.3066, 0.207402, -0.469968, -0.258748, -0.25691, -0.183328, -0.221531, -0.166648, 0.007846, -0.359717, 0.598222, -0.566859, -0.335962, 0.116101, 0.130611, 0.123297, 0.121844, 0.124887, 0.131773, 0.428291, 0.411556, 0.408041, 0.167665, 0.1537, 0.156378, 0.165829, 0.122748, 0.120937, 0.112091, 0.10664, 0.130018, 0.126434, 0.121228]"
[NH3+]C(CCO)(C(=O)OCc1ccccc1)c1ccccc1,"[-0.494116, 0.13946, -0.281031, 0.140594, -0.637336, 0.546114, -0.532619, -0.251457, 0.021745, 0.04809, -0.135101, -0.090074, -0.093973, -0.090074, -0.135101, 0.004575, -0.131636, -0.080564, -0.08802, -0.080564, -0.131636, 0.408278, 0.408278, 0.408278, 0.128855, 0.128855, 0.059308, 0.059308, 0.44294, 0.098373, 0.098373, 0.109519, 0.105435, 0.106713, 0.105435, 0.109519, 0.125244, 0.109032, 0.106713, 0.109032, 0.125244]"
CCC(C(=O)[O-])n1c(SC)nc2sc(C)c(C)c2c1=O,"[-0.317509, -0.116082, -0.013563, 0.670103, -0.784163, -0.821563, -0.16965, 0.306286, -0.013102, -0.342269, -0.446629, 0.186702, -0.006502, 0.028969, -0.355469, 0.082823, -0.352071, -0.22289, 0.520811, -0.604008, 0.103182, 0.103182, 0.103182, 0.073771, 0.073771, 0.108725, 0.150304, 0.150304, 0.150304, 0.130827, 0.130827, 0.130827, 0.120191, 0.120191, 0.120191]"
Nc1nnnn1NCc1ccc(-c2ccc(F)cc2)o1,"[-0.642747, 0.480491, -0.509766, -0.118378, -0.22803, 0.099663, -0.33854, -0.078669, 0.207639, -0.241819, -0.235387, 0.169807, -0.006836, -0.096771, -0.234626, 0.296129, -0.170737, -0.234626, -0.096771, -0.199154, 0.398864, 0.398864, 0.318832, 0.101452, 0.101452, 0.158066, 0.154007, 0.123078, 0.150718, 0.150718, 0.123078]"
CCC(CC)c1c(C(=O)[O-])sc(=O)n1C(C)C,"[-0.320418, -0.10646, -0.027544, -0.102728, -0.324546, 0.149349, -0.261703, 0.72565, -0.822844, -0.786878, -0.012584, 0.446141, -0.615009, -0.165833, 0.242542, -0.388948, -0.400185, 0.101267, 0.101267, 0.101267, 0.07147, 0.07147, 0.086438, 0.07147, 0.07147, 0.101267, 0.101267, 0.101267, 0.060961, 0.121853, 0.121853, 0.121853, 0.121853, 0.121853, 0.121853]"
CCC(C)NC(=O)C(NS(=O)(=O)c1cccs1)C(C)C,"[-0.323677, -0.136012, 0.220278, -0.387053, -0.429597, 0.530169, -0.664348, 0.006645, -0.55906, 1.226695, -0.637822, -0.637822, -0.23728, -0.072234, -0.113802, -0.148018, 0.158827, 0.100224, -0.367403, -0.367403, 0.10161, 0.10161, 0.10161, 0.074899, 0.074899, 0.05013, 0.116736, 0.116736, 0.116736, 0.335228, 0.100477, 0.3405, 0.155358, 0.14796, 0.187838, 0.056307, 0.11001, 0.11001, 0.11001, 0.11001, 0.11001, 0.11001]"
CC([NH3+])Cc1cc(Cl)cc(Cl)c1OCc1ccno1,"[-0.406433, 0.254573, -0.48937, -0.230983, 0.050604, -0.211907, 0.158864, -0.135575, -0.220882, 0.052118, -0.070102, 0.125761, -0.199445, -0.024903, 0.215207, -0.294354, 0.065139, -0.322625, -0.083418, 0.126031, 0.126031, 0.126031, 0.070834, 0.402386, 0.402386, 0.402386, 0.11242, 0.11242, 0.144229, 0.159289, 0.121862, 0.121862, 0.1756, 0.163964]"
CC1CCC([NH3+])(c2noc(C3COCCO3)n2)CC1,"[-0.367604, 0.079595, -0.148882, -0.21033, 0.246344, -0.488992, 0.267648, -0.273979, -0.073832, 0.373801, 0.065258, -0.011491, -0.314809, 0.016262, 0.022104, -0.324985, -0.464278, -0.212178, -0.159879, 0.103486, 0.103486, 0.103486, 0.046876, 0.080663, 0.080663, 0.115105, 0.115105, 0.401599, 0.401599, 0.401599, 0.104392, 0.096459, 0.096459, 0.083268, 0.083268, 0.08559, 0.08559, 0.115105, 0.115105, 0.080663, 0.080663]"
NC(=O)C(c1ccc(F)cc1)N1CCc2c1cccc2C(F)(F)F,"[-0.679071, 0.610986, -0.685018, -0.050349, 0.034315, -0.093538, -0.229235, 0.296964, -0.173593, -0.229841, -0.111323, -0.181795, -0.014379, -0.180967, 0.03449, 0.139461, -0.181743, -0.076758, -0.14069, -0.180351, 0.771539, -0.261116, -0.259799, -0.252267, 0.386344, 0.391707, 0.09355, 0.107471, 0.150083, 0.147863, 0.12149, 0.073719, 0.071656, 0.102687, 0.105143, 0.111298, 0.114801, 0.116263]"
CC(O)(CO)CCCS(=O)(=O)c1nc2ccccc2s1,"[-0.435664, 0.351095, -0.644077, 0.040817, -0.612816, -0.222044, -0.08645, -0.314694, 1.148181, -0.644984, -0.644984, -0.005516, -0.334902, 0.180143, -0.149499, -0.092033, -0.078995, -0.124781, -0.008504, 0.090703, 0.126065, 0.126065, 0.126065, 0.431361, 0.068724, 0.068724, 0.407504, 0.095608, 0.095608, 0.091337, 0.091337, 0.170136, 0.170136, 0.140297, 0.120334, 0.122765, 0.136934]"
Cc1nc2c(I)csc2c(=O)[nH]1,"[-0.455748, 0.511855, -0.526968, 0.234315, -0.036885, -0.054409, -0.173599, 0.154579, -0.238532, 0.580951, -0.678349, -0.402829, 0.158944, 0.158944, 0.158944, 0.207682, 0.401102]"
NC(=[NH2+])CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,"[-0.649856, 0.592537, -0.648992, -0.261834, -0.162115, 0.14496, -0.141957, -0.07129, -0.131719, 1.153607, -0.64419, -0.64419, -0.31011, -0.057761, 0.048557, -0.348621, 0.048557, -0.057761, -0.07129, -0.141957, 0.414714, 0.414714, 0.41465, 0.41465, 0.137095, 0.137095, 0.101178, 0.101178, 0.135776, 0.132303, 0.091826, 0.091826, 0.079173, 0.079173, 0.079173, 0.079173, 0.091826, 0.091826, 0.132303, 0.135776]"
CCc1nn(C(C)C(=O)[O-])c(=O)c2cc3ccsc3n12,"[-0.316062, -0.164183, 0.316178, -0.383252, 0.03825, 0.016921, -0.3674, 0.678375, -0.812477, -0.807895, 0.42584, -0.625575, -0.009545, -0.216568, 0.021492, -0.143916, -0.181421, 0.047094, 0.036616, -0.050438, 0.110038, 0.110038, 0.110038, 0.110228, 0.110228, 0.108713, 0.118376, 0.118376, 0.118376, 0.162134, 0.147552, 0.173866]"
CCCCN1C(CC)=NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc21,"[-0.32534, -0.065071, -0.161367, -0.054954, -0.118952, 0.445334, -0.182547, -0.304549, -0.645462, 1.233274, -0.658906, -0.665651, -0.192469, -0.153783, 0.227501, -0.42805, 0.615584, -0.716101, -0.165114, -0.211051, -0.207766, -0.1304, -0.161316, 0.191445, 0.099828, 0.097096, 0.10058, 0.068303, 0.068144, 0.081082, 0.079432, 0.100104, 0.107554, 0.130725, 0.117364, 0.106399, 0.118046, 0.110352, 0.161134, 0.370543, 0.134047, 0.12012, 0.11885, 0.121763, 0.118095, 0.152535, 0.153613]"
Cc1ncn2c1CN(S(=O)(=O)c1ccccc1)CC2,"[-0.372454, 0.180141, -0.602176, 0.08022, 0.003236, 0.013362, -0.043353, -0.308578, 1.124071, -0.614632, -0.614632, -0.122034, -0.084937, -0.083268, -0.062136, -0.083268, -0.084937, -0.044131, -0.042503, 0.125983, 0.125983, 0.125983, 0.138462, 0.095694, 0.095694, 0.131295, 0.126583, 0.121688, 0.126583, 0.131295, 0.099912, 0.099912, 0.108469, 0.108469]"
CC1C[NH+](C(C(=O)NC2CC2)c2ccc(F)cc2)CC(C)(C)O1,"[-0.41123, 0.250874, -0.125375, 0.004126, -0.06623, 0.528885, -0.622231, -0.398563, 0.150247, -0.261593, -0.261593, 0.014997, -0.093548, -0.224591, 0.307981, -0.165495, -0.224591, -0.093548, -0.150206, 0.38425, -0.434269, -0.434269, -0.390082, 0.12594, 0.12594, 0.12594, 0.055757, 0.135256, 0.135256, 0.328971, 0.164378, 0.355144, 0.077803, 0.124497, 0.124497, 0.124497, 0.124497, 0.131886, 0.154983, 0.154983, 0.131886, 0.116079, 0.116079, 0.130298, 0.130298, 0.130298, 0.130298, 0.130298, 0.130298]"
[NH3+]CC1(c2c(F)c(F)c(F)c(F)c2F)CCC1,"[-0.440322, -0.019275, 0.124509, -0.161125, 0.15542, -0.104623, 0.068341, -0.099168, 0.10472, -0.092857, 0.068341, -0.099168, 0.15542, -0.104623, -0.207798, -0.130211, -0.207798, 0.399908, 0.399908, 0.399908, 0.111133, 0.111133, 0.100673, 0.100673, 0.082767, 0.082767, 0.100673, 0.100673]"
CCC([NH3+])(CC)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1,"[-0.32375, -0.165683, 0.247532, -0.503953, -0.165683, -0.32375, 0.056654, -0.141147, 0.190044, -0.100447, -0.003755, -0.162639, -0.140859, -0.011018, -0.319634, 1.274887, -0.5611, -0.679868, -0.679868, -0.040703, -0.215828, -0.302721, 0.110226, 0.110226, 0.110226, 0.10046, 0.10046, 0.403604, 0.403604, 0.403604, 0.10046, 0.10046, 0.110226, 0.110226, 0.110226, 0.187206, 0.117913, 0.117913, 0.073383, 0.079947, 0.079947, 0.088873, 0.088873, 0.076563, 0.076563, 0.215028, 0.215028, 0.215028, 0.083509, 0.083509]"
Cn1c(Cc2ccccn2)nc2c1CC(O)CC2=O,"[-0.216571, -0.0015, 0.320288, -0.294198, 0.281073, -0.187069, -0.01764, -0.151116, 0.106253, -0.453051, -0.542695, -0.049256, 0.151451, -0.273355, 0.290331, -0.647859, -0.327975, 0.485327, -0.616945, 0.129045, 0.129045, 0.129045, 0.142055, 0.142055, 0.128136, 0.118714, 0.128172, 0.092485, 0.12816, 0.12816, 0.038857, 0.444834, 0.132873, 0.132873]"
Cc1cc(=O)c(C(=O)[O-])cn1Nc1ncc(C(F)(F)F)cc1Cl,"[-0.412624, 0.253232, -0.359473, 0.461764, -0.699414, -0.237042, 0.735958, -0.817314, -0.825877, -0.003331, 0.096431, -0.312457, 0.300862, -0.404493, 0.121244, -0.190715, 0.769996, -0.25391, -0.25391, -0.25391, -0.085256, 0.022589, -0.068118, 0.150652, 0.150652, 0.150652, 0.160253, 0.158257, 0.347718, 0.121012, 0.176572]"
O=C1O[C@@H]2[C@@]3(C)[C@@]4(OC(=O)C[C@H]34)[C@@H](C)CC[C@H]2C1=C,"[-0.623017, 0.602542, -0.304822, 0.145586, 0.027645, -0.363675, 0.191397, -0.324478, 0.671041, -0.628367, -0.295972, -0.151483, 0.013337, -0.357775, -0.157693, -0.143814, -0.071706, -0.035644, -0.249517, 0.066331, 0.11742, 0.120155, 0.127871, 0.158308, 0.167254, 0.136348, 0.073103, 0.105842, 0.113513, 0.114722, 0.085348, 0.07949, 0.087159, 0.082664, 0.104513, 0.16319, 0.153183]"
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC(C)C(C)C,"[-0.365087, 0.085731, -0.143892, -0.118918, -0.048653, 0.554988, -0.702588, -0.40138, 0.149077, -0.260809, -0.260809, -0.194639, 0.181172, -0.487096, 0.706724, -0.732252, -0.531947, 0.191347, -0.39483, 0.068384, -0.361285, -0.361285, 0.121438, 0.121438, 0.121438, 0.11747, 0.121522, 0.344502, 0.081488, 0.122098, 0.122098, 0.122098, 0.122098, 0.130868, 0.366779, 0.343533, 0.04524, 0.115461, 0.115461, 0.115461, 0.046309, 0.105208, 0.105208, 0.105208, 0.105208, 0.105208, 0.105208]"
COc1cc(OC)c(-c2ncc(N)nn2)c(OC)c1,"[-0.125303, -0.234829, 0.329205, -0.414679, 0.290315, -0.216936, -0.124987, -0.308735, 0.334512, -0.391763, 0.035692, 0.406758, -0.64948, -0.339758, -0.321673, 0.283754, -0.220442, -0.122155, -0.406577, 0.108864, 0.108864, 0.108864, 0.146335, 0.108596, 0.108596, 0.108596, 0.137305, 0.394471, 0.394471, 0.108596, 0.108596, 0.108596, 0.146335]"
Cc1ccc(N2CC(C)OC(C[NH3+])C2)cc1Cl,"[-0.36733, 0.078646, -0.127256, -0.202593, 0.188902, -0.218136, -0.108724, 0.228474, -0.397908, -0.369932, 0.145438, -0.00688, -0.434386, -0.117734, -0.261964, 0.10783, -0.136814, 0.125005, 0.116366, 0.117898, 0.11813, 0.12271, 0.107325, 0.077108, 0.040619, 0.120988, 0.121752, 0.127315, 0.058809, 0.106156, 0.107765, 0.400638, 0.388052, 0.413136, 0.076362, 0.111075, 0.143158]"
[O-]C(=O)c1c(O)ccc(/C(=C2/C=C(C([O-])=O)C(=O)C=C2)C)c1,"[-0.749871, 0.693637, -0.795309, -0.209616, 0.34089, -0.570826, -0.229074, -0.087499, -0.002685, 0.18811, -0.019352, -0.066049, -0.187314, 0.722419, -0.82229, -0.828, 0.473288, -0.637427, -0.240262, -0.050568, -0.395506, -0.100096, 0.398999, 0.138753, 0.117298, 0.121145, 0.136282, 0.110838, 0.142297, 0.153242, 0.135468, 0.119077]"
Clc1cc([C@H]2NC(=O)NC2=O)c(S(=O)(=O)CCCCC)cc1,"[-0.116175, 0.182771, -0.199382, 0.099602, -0.014397, -0.472368, 0.726704, -0.696705, -0.505112, 0.587838, -0.591131, -0.153944, 1.1363, -0.642552, -0.642552, -0.338197, -0.11039, -0.119891, -0.072783, -0.329478, -0.06286, -0.143938, 0.152326, 0.128229, 0.352176, 0.430124, 0.186444, 0.186444, 0.081354, 0.081354, 0.077026, 0.077026, 0.065637, 0.065637, 0.09772, 0.09772, 0.09772, 0.14179, 0.159914]"
Nc1nc(Nc2ccc(Cl)c(Cl)c2)c(N)c(=O)[nH]1,"[-0.687022, 0.62589, -0.599011, 0.353119, -0.347533, 0.265649, -0.191951, -0.131731, 0.059655, -0.129982, 0.105663, -0.117842, -0.262433, -0.116455, -0.679425, 0.500707, -0.738399, -0.470264, 0.400645, 0.389392, 0.312208, 0.117574, 0.143747, 0.165246, 0.324338, 0.308614, 0.399602]"
Cn1ccc(C(=O)c2ccc(Br)cc2)c1N,"[-0.218383, -0.009317, -0.12567, -0.237653, -0.253359, 0.430182, -0.636842, -0.01897, -0.087119, -0.141443, 0.119518, -0.146592, -0.143787, -0.090504, 0.360799, -0.665853, 0.12422, 0.114216, 0.137301, 0.136236, 0.131835, 0.122065, 0.135796, 0.136054, 0.119376, 0.340924, 0.366968]"
[O-][N+](=O)C1=Cc2c(cccc2)OC1[NH+]1CCOCC1,"[-0.416031, 0.597788, -0.419577, -0.06758, -0.042426, -0.036668, 0.241585, -0.207671, -0.020333, -0.125688, -0.080053, -0.221152, 0.215497, -0.073847, -0.072139, 0.048088, -0.319737, 0.059852, -0.07957, 0.187448, 0.155929, 0.12196, 0.123386, 0.137625, 0.143687, 0.311195, 0.12436, 0.142174, 0.088727, 0.075452, 0.075775, 0.092352, 0.123165, 0.116426]"
Cc1cc(=O)n2nc(CSc3nnc(C4CC4)n3C)sc2n1,"[-0.411507, 0.396533, -0.399625, 0.537464, -0.628886, -0.001946, -0.260133, 0.205872, -0.216871, -0.031711, 0.170318, -0.372108, -0.37909, 0.285069, -0.100265, -0.203278, -0.203278, -0.021282, -0.220682, 0.098723, 0.274215, -0.494518, 0.145177, 0.145177, 0.145177, 0.182141, 0.182761, 0.182761, 0.128656, 0.118272, 0.118272, 0.118272, 0.118272, 0.130684, 0.130684, 0.130684]"
COCCN1CCCC(O)(C[NH2+]C2C3CC4CC(C3)CC2C4)C1=O,"[-0.128488, -0.303566, 0.033986, -0.077334, -0.110458, -0.032017, -0.151854, -0.239911, 0.229067, -0.577394, -0.081291, -0.210634, 0.088337, -0.050288, -0.209781, 0.004193, -0.206493, 0.002285, -0.196661, -0.187313, -0.217059, -0.193089, 0.434839, -0.65224, 0.094783, 0.094783, 0.094783, 0.072711, 0.072711, 0.094201, 0.094201, 0.088006, 0.088006, 0.102966, 0.102966, 0.11456, 0.11456, 0.436743, 0.124425, 0.124425, 0.34079, 0.34079, 0.08424, 0.122717, 0.098318, 0.098318, 0.068267, 0.092005, 0.092005, 0.068267, 0.098318, 0.098318, 0.098318, 0.098318, 0.122717, 0.098318, 0.098318]"
COC(=O)c1c(NC(=O)OC(C)(C)C)cnn1C,"[-0.131833, -0.226079, 0.579116, -0.580579, -0.176068, 0.178841, -0.438909, 0.759937, -0.625946, -0.373461, 0.455373, -0.433824, -0.433824, -0.433824, -0.125065, -0.344543, 0.245203, -0.258896, 0.114193, 0.114193, 0.114193, 0.345347, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.141841, 0.131303, 0.131303, 0.131303]"
CN(C)S(=O)(=O)n1c(C#N)nc(Cl)c1Cl,"[-0.228801, -0.18519, -0.228801, 1.180802, -0.502893, -0.502893, -0.258585, 0.278079, 0.261612, -0.414946, -0.417446, 0.157933, -0.040221, 0.119761, 0.001004, 0.130097, 0.130097, 0.130097, 0.130097, 0.130097, 0.130097]"
COc1c(C)cc(-c2c(C)oc(N)c2C#N)c(C)c1C,"[-0.124523, -0.28243, 0.117114, 0.056229, -0.35796, -0.205808, 0.019643, -0.086737, 0.205989, -0.390179, -0.248954, 0.463183, -0.659859, -0.28046, 0.392167, -0.651426, 0.058913, -0.358836, 0.004703, -0.354445, 0.09965, 0.09965, 0.09965, 0.118817, 0.118817, 0.118817, 0.116138, 0.134684, 0.134684, 0.134684, 0.402199, 0.402199, 0.115867, 0.115867, 0.115867, 0.118697, 0.118697, 0.118697]"
[NH3+]C(c1cccc(Cc2ccccc2)c1O)C(F)(F)F,"[-0.448382, -0.038478, -0.081105, -0.132083, -0.128513, -0.114247, -0.01096, -0.205262, 0.110632, -0.158796, -0.093927, -0.116333, -0.093927, -0.158796, 0.228787, -0.488756, 0.739406, -0.241589, -0.241589, -0.241589, 0.405179, 0.405179, 0.405179, 0.171964, 0.114166, 0.111678, 0.10591, 0.108579, 0.108579, 0.111946, 0.104509, 0.106316, 0.104509, 0.111946, 0.439866]"
CNC(=O)CSc1nnc2c(C)cc3cc(C)cc(C)c3n12,"[-0.174578, -0.360443, 0.611146, -0.705678, -0.288613, -0.013443, 0.201751, -0.346272, -0.383047, 0.234153, 0.085278, -0.359585, -0.181973, 0.04322, -0.213093, 0.169139, -0.37296, -0.205768, 0.094472, -0.371969, 0.073306, -0.067985, 0.110288, 0.110288, 0.110288, 0.36766, 0.15521, 0.15521, 0.128005, 0.128005, 0.128005, 0.142246, 0.128524, 0.121868, 0.121868, 0.121868, 0.126107, 0.125836, 0.125836, 0.125836]"
Nn1c(C2CCCC[NH2+]2)nc2ccc(F)c(F)c12,"[-0.594135, 0.137491, 0.234082, 0.071069, -0.182345, -0.118314, -0.158147, 0.009876, -0.194266, -0.526065, 0.157074, -0.144207, -0.211733, 0.165118, -0.137998, 0.1085, -0.12224, -0.049004, 0.344232, 0.344232, 0.120803, 0.100235, 0.100235, 0.079514, 0.079514, 0.093262, 0.093262, 0.103426, 0.103426, 0.354119, 0.354119, 0.13419, 0.150672]"
Nc1cnccc1SCc1sccc1Br,"[-0.669631, 0.23994, -0.012388, -0.414114, 0.046288, -0.152092, -0.025047, -0.133335, -0.165198, -0.016144, 0.080644, -0.1688, -0.160887, 0.039533, -0.099349, 0.37465, 0.33257, 0.111005, 0.087816, 0.12771, 0.12167, 0.133392, 0.17413, 0.147639]"
Cc1nc(F)cc(I)c1Cl,"[-0.407075, 0.32175, -0.510023, 0.475896, -0.168685, -0.29134, 0.072883, -0.026404, -0.008414, -0.074924, 0.141282, 0.141282, 0.141282, 0.192489]"
Cn1c(Br)nc2c1CCC([NH+](C)C)C2,"[-0.226512, 0.012993, 0.243242, -0.062898, -0.582836, 0.142518, 0.040308, -0.160952, -0.182917, 0.109653, 0.047152, -0.248967, -0.248967, -0.232425, 0.130741, 0.130741, 0.130741, 0.101947, 0.101947, 0.10476, 0.10476, 0.104315, 0.334368, 0.145677, 0.145677, 0.145677, 0.145677, 0.145677, 0.145677, 0.116112, 0.116112]"
Clc1ccc(-n2c(S)c(C#N)c(SC)c(C#N)c2=O)cc1,"[-0.131891, 0.162594, -0.13857, -0.133681, 0.132351, -0.114151, 0.213757, -0.07653, -0.12468, 0.308519, -0.478269, 0.107089, -0.014481, -0.350603, -0.169263, 0.327841, -0.486201, 0.518777, -0.567974, -0.135918, -0.134543, 0.149331, 0.161342, 0.209246, 0.143162, 0.170708, 0.146953, 0.157057, 0.148025]"
CC1CC([NH+]2CCCC2c2nc3ccccc3s2)C(=O)O1,"[-0.401167, 0.272203, -0.271471, -0.013595, -0.037505, -0.033842, -0.138844, -0.162864, 0.05979, 0.125077, -0.376832, 0.176245, -0.150583, -0.092068, -0.085512, -0.126139, -0.009468, 0.019148, 0.594327, -0.574359, -0.300978, 0.124255, 0.124255, 0.124255, 0.071383, 0.142891, 0.142891, 0.176359, 0.288703, 0.136057, 0.136057, 0.100691, 0.100691, 0.107392, 0.107392, 0.138624, 0.137315, 0.114733, 0.120636, 0.133858]"
COC(=O)N(c1ccccc1)c1nc(C)cc(C)n1,"[-0.123038, -0.262173, 0.719968, -0.652153, -0.311495, 0.181215, -0.17372, -0.083105, -0.099468, -0.083105, -0.17372, 0.524588, -0.525122, 0.397372, -0.413716, -0.329931, 0.397372, -0.413716, -0.525122, 0.116226, 0.116226, 0.116226, 0.134875, 0.114449, 0.107954, 0.114449, 0.134875, 0.139295, 0.139295, 0.139295, 0.158016, 0.139295, 0.139295, 0.139295]"
Cn1ncc(NC(=O)c2n[nH]cc2Cl)c1C(=O)N1CCCCC1,"[-0.268044, 0.228256, -0.39046, -0.081201, 0.123898, -0.386649, 0.560298, -0.61874, -0.032902, -0.336907, -0.041907, -0.071338, 0.00473, -0.055091, -0.114249, 0.493674, -0.644569, -0.15581, -0.030772, -0.145582, -0.121202, -0.145582, -0.030772, 0.138994, 0.138994, 0.138994, 0.14759, 0.333243, 0.37399, 0.175576, 0.081364, 0.081364, 0.084104, 0.084104, 0.075833, 0.075833, 0.084104, 0.084104, 0.081364, 0.081364]"
Nc1ncnc2c1cnn2C1CC(O)C(CO)O1,"[-0.637071, 0.500171, -0.592827, 0.304427, -0.549269, 0.301865, -0.227951, 0.018668, -0.34654, 0.016274, 0.288726, -0.304176, 0.23407, -0.640786, 0.111654, 0.072073, -0.625175, -0.388393, 0.392523, 0.392523, 0.089051, 0.151026, 0.059152, 0.125606, 0.125606, 0.045199, 0.450944, 0.056392, 0.06526, 0.06526, 0.445719]"
O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3,"[-0.680488, 0.501439, -0.336479, -0.042215, 0.488537, -0.625108, -0.20503, 0.268785, -0.306175, 0.267829, -0.257002, -0.150536, 0.0697, -0.09893, -0.134181, 0.091984, -0.43185, 0.049229, -0.197576, -0.101792, -0.122113, 0.367, 0.373211, 0.112957, 0.112957, 0.129391, 0.125613, 0.089441, 0.088804, 0.113436, 0.113436, 0.079725, 0.079725, 0.083138, 0.083138]"
C1=CCN2CC(=Cc3nc(C4=c5ccccc5=NC4)cs3)NC2=C1,"[-0.093177, -0.20461, 0.023928, -0.197908, -0.092659, 0.266747, -0.377205, 0.235115, -0.482319, 0.184021, 0.033224, -0.031874, -0.111216, -0.101841, -0.048981, -0.187502, 0.25704, -0.56311, -0.047226, -0.254457, 0.066851, -0.355068, 0.313567, -0.363999, 0.112736, 0.109393, 0.065475, 0.065475, 0.108647, 0.108647, 0.150594, 0.116731, 0.113131, 0.118627, 0.124011, 0.131333, 0.131333, 0.188823, 0.345051, 0.142652]"
CC1(NC2=Nc3cc(Cl)sc3S(=O)(=O)N2)CC1,"[-0.408764, 0.340894, -0.430742, 0.577509, -0.52491, 0.300259, -0.251789, 0.085731, -0.032252, 0.104402, -0.383957, 1.292212, -0.663574, -0.663574, -0.559607, -0.293401, -0.293401, 0.1242, 0.1242, 0.1242, 0.356429, 0.185592, 0.414821, 0.118881, 0.118881, 0.118881, 0.118881]"
CC(C)([NH2+]CCOCC(F)F)c1cccc(F)c1,"[-0.43097, 0.311494, -0.432677, -0.264431, -0.025844, 0.031496, -0.294634, -0.083437, 0.427645, -0.232903, -0.237983, 0.031471, -0.159049, -0.055035, -0.230559, 0.30477, -0.168209, -0.266642, 0.143285, 0.143285, 0.143285, 0.143285, 0.143285, 0.143285, 0.358638, 0.358638, 0.115974, 0.115974, 0.083153, 0.083153, 0.098564, 0.098564, 0.061613, 0.120704, 0.117675, 0.146827, 0.15631]"
O1c2n[nH]c(C)c2C(C(c2ccccc2)C)C(C#N)=C1N,"[-0.233795, 0.303994, -0.493371, -0.142102, 0.234563, -0.393862, -0.229748, 0.027839, 0.000196, 0.076187, -0.152439, -0.091612, -0.11281, -0.093964, -0.140746, -0.361247, -0.299078, 0.379228, -0.656257, 0.476098, -0.664722, 0.364277, 0.140064, 0.117083, 0.13695, 0.083794, 0.066554, 0.107838, 0.10294, 0.103658, 0.104183, 0.104944, 0.113714, 0.110019, 0.105992, 0.402522, 0.403118]"
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]"
CC(O)(Cc1ccccc1)C(=O)N1CCC(c2ccc(O)cc2)CC1,"[-0.419395, 0.300217, -0.615783, -0.272004, 0.125557, -0.155948, -0.099138, -0.115875, -0.099138, -0.155948, 0.424873, -0.67091, -0.138817, -0.014372, -0.179498, 0.004067, 0.033389, -0.129071, -0.246437, 0.32377, -0.590759, -0.246437, -0.129071, -0.179498, -0.014372, 0.128461, 0.128461, 0.128461, 0.416773, 0.108676, 0.108676, 0.109402, 0.105176, 0.104676, 0.105176, 0.109402, 0.079865, 0.079865, 0.091546, 0.091546, 0.059408, 0.108888, 0.135101, 0.474226, 0.135101, 0.108888, 0.091546, 0.091546, 0.079865, 0.079865]"
CC(C)(C)C(COc1ccccc1F)[NH2+]C1CCN(C(N)=O)CC1,"[-0.400166, 0.223007, -0.400166, -0.400166, 0.04074, -0.00239, -0.264711, 0.128517, -0.188731, -0.103352, -0.084265, -0.218478, 0.195203, -0.144929, -0.262352, 0.152169, -0.220052, -0.01671, -0.269, 0.703762, -0.741372, -0.767636, -0.01671, -0.220052, 0.1216, 0.1216, 0.1216, 0.1216, 0.1216, 0.1216, 0.1216, 0.1216, 0.1216, 0.099228, 0.102457, 0.102457, 0.150514, 0.113476, 0.114713, 0.145799, 0.336243, 0.336243, 0.079838, 0.111407, 0.111407, 0.093377, 0.093377, 0.391666, 0.391666, 0.093377, 0.093377, 0.111407, 0.111407]"
O=C([O-])c1cc(O)c(C(=O)c2c(O)cccc2C(=O)[O-])c(O)c1,"[-0.81895, 0.693715, -0.81765, 0.003031, -0.282853, 0.339915, -0.534319, -0.31149, 0.514666, -0.52194, -0.201368, 0.326477, -0.53613, -0.213205, -0.056622, -0.139034, -0.052057, 0.680753, -0.682583, -0.772342, 0.339915, -0.534319, -0.282853, 0.13446, 0.422534, 0.362042, 0.144348, 0.120264, 0.118598, 0.422534, 0.13446]"
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]"
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]"
CC[NH+]1CC(C(C)C)[NH2+]CC1c1cccnc1N,"[-0.358121, 0.012535, -0.046862, -0.117167, 0.091878, 0.072184, -0.369605, -0.369605, -0.201189, -0.070097, 0.059738, -0.143233, -0.063623, -0.200798, 0.132315, -0.523111, 0.428651, -0.687145, 0.128235, 0.128235, 0.128235, 0.112367, 0.112367, 0.315811, 0.145949, 0.145949, 0.123558, 0.070498, 0.115031, 0.115031, 0.115031, 0.115031, 0.115031, 0.115031, 0.360009, 0.360009, 0.147275, 0.147275, 0.128783, 0.142166, 0.122364, 0.089277, 0.377354, 0.377354]"
Clc1c(Cl)ccc(NC(=[NH+]c2nccn2C(C)C)N)c1,"[-0.100377, 0.108342, 0.075672, -0.109808, -0.123298, -0.172336, 0.248377, -0.44981, 0.640516, -0.438827, 0.407563, -0.509381, -0.044021, -0.123479, -0.084101, 0.226667, -0.393176, -0.39375, -0.631021, -0.248987, 0.14615, 0.152202, 0.401179, 0.373405, 0.13113, 0.149005, 0.081234, 0.125701, 0.120637, 0.120078, 0.127155, 0.121992, 0.120252, 0.418028, 0.362017, 0.165068]"
O=C(C1CCC1)N1CCc2[nH]cnc2C12CC[NH+](CC(O)CO)CC2,"[-0.632429, 0.528389, -0.095023, -0.154544, -0.136857, -0.154544, -0.255709, -0.025413, -0.20225, 0.116276, -0.271854, 0.12635, -0.467062, 0.010094, 0.214961, -0.222319, -0.020105, -0.006739, -0.115185, 0.204307, -0.6258, 0.039115, -0.551646, -0.020105, -0.222319, 0.093313, 0.084982, 0.084982, 0.079848, 0.079848, 0.084982, 0.084982, 0.091145, 0.091145, 0.107759, 0.107759, 0.373593, 0.11981, 0.113094, 0.113094, 0.105466, 0.105466, 0.281748, 0.107769, 0.107769, 0.056318, 0.448541, 0.06833, 0.06833, 0.443223, 0.105466, 0.105466, 0.113094, 0.113094]"
CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,"[-0.493815, 0.676465, -0.732577, -0.433835, 0.227766, -0.179645, -0.131128, 0.06706, -0.097109, 0.359936, -0.534428, 0.073519, -0.148321, -0.087233, -0.105243, -0.087233, -0.148321, -0.131128, -0.179645, 0.161566, 0.161566, 0.161566, 0.367867, 0.134245, 0.119547, 0.161778, 0.117573, 0.109088, 0.109663, 0.109088, 0.117573, 0.119547, 0.134245]"
COC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1,"[-0.131797, -0.25245, 0.622206, -0.600511, -0.171554, 0.012237, -0.158563, -0.158563, 0.016794, -0.204489, -0.173642, 0.636842, -0.591168, -0.272417, -0.077199, 0.46472, -0.535387, -0.06029, -0.090988, -0.09794, -0.060776, -0.09794, -0.090988, 0.113463, 0.113463, 0.113463, 0.115252, 0.070113, 0.080447, 0.080447, 0.080447, 0.080447, 0.070113, 0.098183, 0.098183, 0.112411, 0.135467, 0.135467, 0.116407, 0.115355, 0.112968, 0.115355, 0.116407]"
S(=O)(=O)(N(NS(=O)(=O)C)C)Cc1ccccc1,"[1.139838, -0.612024, -0.587799, -0.143859, -0.497254, 1.319447, -0.639439, -0.692999, -0.566562, -0.24621, -0.369757, 0.120607, -0.147473, -0.093431, -0.097379, -0.091892, -0.146429, 0.336554, 0.234118, 0.228399, 0.215149, 0.125478, 0.139807, 0.121792, 0.189398, 0.191667, 0.120871, 0.111452, 0.10967, 0.111282, 0.116981]"
O=C(O[C@H]1C=C[C@@H](c2cc(C)cc(C)c2)O[C@@H]1COC(=O)C)C,"[-0.633648, 0.72466, -0.301955, 0.136543, -0.175884, -0.12616, 0.172088, 0.050533, -0.226687, 0.17275, -0.370874, -0.242159, 0.175322, -0.374506, -0.237139, -0.342712, 0.111747, -0.004264, -0.288844, 0.727603, -0.639964, -0.515788, -0.51457, 0.083224, 0.122303, 0.133723, 0.063084, 0.098944, 0.11897, 0.117413, 0.117973, 0.114887, 0.117698, 0.117953, 0.118559, 0.116619, 0.082063, 0.07892, 0.103293, 0.165553, 0.163555, 0.179995, 0.1774, 0.171121, 0.160661]"
[NH3+]C1(C(=O)[O-])CCc2cccc(Br)c2C1,"[-0.460297, 0.171376, 0.651805, -0.774387, -0.782013, -0.196175, -0.161365, 0.070044, -0.156785, -0.082803, -0.157273, 0.063026, -0.132537, 0.016258, -0.240062, 0.388289, 0.388289, 0.388289, 0.105889, 0.105889, 0.099625, 0.099625, 0.116265, 0.118262, 0.127858, 0.116453, 0.116453]"
CCCc1c(C(=O)[O-])sc2nnc(C(F)(F)F)n12,"[-0.326044, -0.066938, -0.187176, 0.169599, -0.202974, 0.730787, -0.799921, -0.758035, 0.129124, 0.213814, -0.340655, -0.262278, 0.034723, 0.740733, -0.234356, -0.234356, -0.234356, -0.03877, 0.103533, 0.103533, 0.103533, 0.068655, 0.068655, 0.109585, 0.109585]"
Cc1sc2nc(-c3ccc4c(c3)OCCO4)c(N)n2c1C,"[-0.347903, -0.011381, -0.019929, 0.211794, -0.581226, -0.003024, 0.061761, -0.151863, -0.195034, 0.137956, 0.14803, -0.245287, -0.272377, 0.018858, 0.021531, -0.2774, 0.266646, -0.692865, -0.116828, 0.15859, -0.381002, 0.132357, 0.132357, 0.132357, 0.104919, 0.135507, 0.13184, 0.092906, 0.092906, 0.092906, 0.092906, 0.352556, 0.352556, 0.141626, 0.141626, 0.141626]"
NS(=O)(=O)OCCc1ccc(Br)cc1,"[-0.824635, 1.413646, -0.659339, -0.659339, -0.403495, 0.097033, -0.197652, 0.101346, -0.131595, -0.143516, 0.109968, -0.153811, -0.143516, -0.131595, 0.430715, 0.430715, 0.071396, 0.071396, 0.105253, 0.105253, 0.124868, 0.131019, 0.131019, 0.124868]"
Cn1cc(C(C[NH3+])C2CCCCC2)c2cccc(F)c12,"[-0.232551, 0.062389, -0.124159, -0.07237, -0.052421, 0.024126, -0.433955, 0.002613, -0.154951, -0.114112, -0.123295, -0.114112, -0.154951, -0.006289, -0.16133, -0.098566, -0.265823, 0.218879, -0.155237, -0.02793, 0.119442, 0.119442, 0.119442, 0.143034, 0.078001, 0.094647, 0.094647, 0.39154, 0.39154, 0.39154, 0.050498, 0.066922, 0.066922, 0.061453, 0.061453, 0.060603, 0.060603, 0.061453, 0.061453, 0.066922, 0.066922, 0.106865, 0.107872, 0.140831]"
Clc1cc2c(cc1)S(=O)(=O)[C@@H](C(=O)OC)C(=O)N2,"[-0.11472, 0.198464, -0.251729, 0.277416, -0.227504, -0.033114, -0.178162, 1.133766, -0.608059, -0.608059, -0.44614, 0.645965, -0.570045, -0.228115, -0.132251, 0.626709, -0.592366, -0.414928, 0.188164, 0.150751, 0.15888, 0.257373, 0.121349, 0.121349, 0.121349, 0.403655]"
S1C(C([O-])=O)N(C(=O)Nc2c(C)cccc2C)C(C([O-])=O)C1,"[-0.156797, -0.009426, 0.679544, -0.742403, -0.800714, -0.276506, 0.658666, -0.692272, -0.442364, 0.095879, 0.090388, -0.359694, -0.176754, -0.098012, -0.175286, 0.086377, -0.358964, 0.003482, 0.656096, -0.756569, -0.830822, -0.159822, 0.08312, 0.296093, 0.115087, 0.121737, 0.12043, 0.10983, 0.107596, 0.111768, 0.119428, 0.117546, 0.119268, 0.096967, 0.115701, 0.131401]"
CC(O)CNC(=O)c1nccc2c(N)ccc(Br)c12,"[-0.402223, 0.288555, -0.661885, -0.048264, -0.392866, 0.512949, -0.653144, 0.090252, -0.35213, 0.065442, -0.150537, -0.000604, 0.274491, -0.67469, -0.223241, -0.105923, 0.021413, -0.137321, -0.016789, 0.122753, 0.122753, 0.122753, 0.033653, 0.439687, 0.084275, 0.084275, 0.306757, 0.098562, 0.142455, 0.37038, 0.37038, 0.137402, 0.130432]"
Cc1cc(C)c(-c2sc(CC[NH3+])nc2C(=O)[O-])c(C)c1,"[-0.37242, 0.177025, -0.248517, 0.13793, -0.372335, -0.076607, -0.019194, 0.000598, 0.233727, -0.232212, 0.075265, -0.443001, -0.446473, 0.024886, 0.696956, -0.796015, -0.787078, 0.13793, -0.372335, -0.248517, 0.118169, 0.118169, 0.118169, 0.116274, 0.115972, 0.115972, 0.115972, 0.133391, 0.133391, 0.091262, 0.091262, 0.399397, 0.399397, 0.399397, 0.115972, 0.115972, 0.115972, 0.116274]"
O=C(Nc1ccccc1)c1[nH]nc2c1COc1c-2cccc1,"[-0.597125, 0.535218, -0.401084, 0.245726, -0.20252, -0.084325, -0.12474, -0.084325, -0.20252, -0.021743, -0.097842, -0.351566, 0.117824, -0.089377, 0.070214, -0.26712, 0.237895, -0.072241, -0.106801, -0.136205, -0.073272, -0.23025, 0.353332, 0.127347, 0.1102, 0.107509, 0.1102, 0.127347, 0.366459, 0.08252, 0.08252, 0.110406, 0.110066, 0.111566, 0.136707]"
CCc1ccc(C([NH3+])C(C)(C)c2ccccc2)s1,"[-0.321615, -0.106425, 0.055345, -0.19929, -0.152639, -0.062734, 0.121789, -0.46447, 0.138473, -0.397309, -0.397309, 0.044451, -0.14275, -0.094841, -0.106628, -0.094841, -0.14275, 0.016535, 0.103383, 0.103383, 0.103383, 0.091079, 0.091079, 0.13383, 0.136636, 0.11706, 0.392883, 0.392883, 0.392883, 0.121932, 0.121932, 0.121932, 0.121932, 0.121932, 0.121932, 0.104959, 0.10258, 0.101859, 0.10258, 0.104959]"
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H]([NH3+])C2=CCC=CC2)C(C([O-])=O)=C(C)C1,"[-0.15701, 0.040975, -0.170472, 0.4991, -0.532499, 0.020083, -0.396173, 0.532845, -0.611404, 0.030331, -0.455889, 0.016025, -0.126236, -0.097303, -0.13018, -0.124681, -0.148104, -0.059266, 0.691908, -0.806269, -0.80028, 0.064749, -0.365095, -0.168986, 0.108935, 0.131726, 0.337438, 0.145776, 0.38627, 0.41662, 0.401301, 0.10719, 0.091529, 0.092461, 0.09897, 0.098751, 0.100718, 0.100683, 0.121505, 0.128792, 0.124172, 0.118611, 0.142384]"
O=S(=O)(NCc1ccccc1)NC1COC2(CCCC2)C1,"[-0.657077, 1.342414, -0.657077, -0.54914, 0.003826, 0.073176, -0.147602, -0.095258, -0.107106, -0.095258, -0.147602, -0.609706, 0.174477, 0.025524, -0.390369, 0.330558, -0.215377, -0.112195, -0.112195, -0.215377, -0.294366, 0.356139, 0.078569, 0.078569, 0.118359, 0.107907, 0.108409, 0.107907, 0.118359, 0.346585, 0.071065, 0.07097, 0.07097, 0.085148, 0.085148, 0.065452, 0.065452, 0.065452, 0.065452, 0.085148, 0.085148, 0.109762, 0.109762]"
COc1cc(C2CCCC2)nc(CC(C)(C)[NH3+])n1,"[-0.127298, -0.249262, 0.466089, -0.370723, 0.32275, -0.029579, -0.141456, -0.116891, -0.119291, -0.14693, -0.518916, 0.471234, -0.32773, 0.40465, -0.43501, -0.432593, -0.517986, -0.574051, 0.117511, 0.117511, 0.117511, 0.163389, 0.067623, 0.076265, 0.076265, 0.067296, 0.067296, 0.067296, 0.067296, 0.076265, 0.076265, 0.131166, 0.131166, 0.133923, 0.133923, 0.133923, 0.133923, 0.133923, 0.133923, 0.406443, 0.406443, 0.406443]"
CCOC(=O)c1sc2nc(-c3ccccc3)c(C#N)c(=O)n2c1N,"[-0.364291, 0.127944, -0.287774, 0.608749, -0.613033, -0.361561, 0.135958, 0.32099, -0.464175, 0.297878, 0.008349, -0.124089, -0.088182, -0.091297, -0.088182, -0.124089, -0.246611, 0.349183, -0.512176, 0.546216, -0.538352, -0.194667, 0.449995, -0.590602, 0.118526, 0.118526, 0.118526, 0.068011, 0.068011, 0.12395, 0.115272, 0.113188, 0.115272, 0.12395, 0.380291, 0.380291]"
Clc1c2c(cc(Cl)c1)OC1(C)N=C(NC#N)NC2C1,"[-0.099508, 0.155202, -0.168156, 0.287957, -0.293597, 0.197017, -0.127386, -0.271895, -0.325074, 0.497239, -0.440382, -0.698671, 0.569388, -0.404535, 0.512945, -0.627495, -0.46248, 0.17253, -0.306587, 0.162125, 0.157037, 0.135847, 0.13753, 0.132878, 0.407598, 0.349925, 0.084572, 0.13215, 0.133826]"
Cc1cccc2nc(Cn3ncsc3=O)cc(=O)n12,"[-0.404008, 0.300237, -0.222166, 0.006051, -0.216905, 0.385727, -0.557409, 0.320654, -0.11785, 0.032312, -0.255733, 0.001257, 0.00681, 0.41718, -0.554771, -0.409608, 0.556625, -0.612835, -0.156061, 0.138988, 0.138988, 0.138988, 0.150847, 0.133982, 0.147941, 0.139789, 0.139789, 0.197772, 0.153411]"
CC(=O)NC1c2ccccc2C(C)(C)C12CCC(=O)CC2,"[-0.487965, 0.66718, -0.742653, -0.4266, 0.076359, -0.00709, -0.134818, -0.11127, -0.107732, -0.1378, 0.012748, 0.149143, -0.382806, -0.382806, 0.031035, -0.157065, -0.26229, 0.578124, -0.617458, -0.26229, -0.157065, 0.159814, 0.159814, 0.159814, 0.341603, 0.076528, 0.112495, 0.106053, 0.106289, 0.110309, 0.114881, 0.114881, 0.114881, 0.114881, 0.114881, 0.114881, 0.087953, 0.087953, 0.122325, 0.122325, 0.122325, 0.122325, 0.087953, 0.087953]"
O=C(NC1=Cc2ccccc2OC1)c1ccccc1,"[-0.619855, 0.555033, -0.391592, 0.206362, -0.269104, 0.003717, -0.132352, -0.140587, -0.085252, -0.227071, 0.215288, -0.267372, 0.011036, -0.067518, -0.109027, -0.092267, -0.086024, -0.092267, -0.109027, 0.340351, 0.131705, 0.116596, 0.106475, 0.107032, 0.129843, 0.09144, 0.09144, 0.121033, 0.114054, 0.112822, 0.114054, 0.121033]"
Cc1ccc2cccc(Nc3ncnc(N)c3N)c2n1,"[-0.413822, 0.342276, -0.206264, -0.068324, 0.027772, -0.166169, -0.084235, -0.197464, 0.161217, -0.371041, 0.329625, -0.524464, 0.269721, -0.603689, 0.406426, -0.660445, -0.014013, -0.682879, 0.122402, -0.455481, 0.131882, 0.131882, 0.131882, 0.133451, 0.123238, 0.111825, 0.11466, 0.123244, 0.292397, 0.080869, 0.368681, 0.368681, 0.338079, 0.338079]"
COc1ccc(-c2nnc(Sc3n[nH]c(=O)[nH]c3=O)n2N)cc1,"[-0.134193, -0.239444, 0.277305, -0.227777, -0.085228, -0.027642, 0.235228, -0.402301, -0.371112, 0.178585, -0.018238, -0.01472, -0.096035, -0.233352, 0.695831, -0.646668, -0.445378, 0.552525, -0.586444, 0.115869, -0.564469, -0.085228, -0.227777, 0.108743, 0.108743, 0.108743, 0.136985, 0.11099, 0.409597, 0.421917, 0.348487, 0.348487, 0.11099, 0.136985]"
Clc1cc(C2Nc3c(cc(C([O-])=O)cc3)C3(C2)CC3)c(F)cc1,"[-0.150881, 0.141126, -0.188541, -0.049782, 0.157968, -0.423911, 0.210534, -0.050881, -0.144157, -0.127084, 0.692907, -0.842692, -0.843204, -0.108022, -0.22255, 0.138812, -0.240441, -0.257565, -0.258412, 0.247618, -0.150846, -0.203845, -0.134133, 0.140674, 0.052483, 0.314667, 0.104883, 0.104214, 0.12614, 0.108455, 0.09275, 0.121244, 0.117545, 0.117556, 0.115784, 0.153096, 0.138491]"
COc1ccc(-c2nc(C(F)F)c(C(=O)[O-])o2)cc1,"[-0.132402, -0.230851, 0.283814, -0.228007, -0.068164, -0.058293, 0.384549, -0.498379, 0.032323, 0.431191, -0.234517, -0.234517, 0.033276, 0.662584, -0.776474, -0.805847, -0.183451, -0.068164, -0.228007, 0.109504, 0.109504, 0.109504, 0.141075, 0.11632, 0.076037, 0.11632, 0.141075]"
O=C([O-])CCSc1ncnc2c1sc1cccc(F)c21,"[-0.86116, 0.753692, -0.81345, -0.27755, -0.100373, -0.143818, 0.232292, -0.444248, 0.269949, -0.419087, 0.256277, -0.107751, 0.053372, 0.056302, -0.159062, -0.027634, -0.243963, 0.30798, -0.156667, -0.152555, 0.121081, 0.121081, 0.104469, 0.104469, 0.104756, 0.138623, 0.124045, 0.158931]"
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]"
C[NH+]1CC[NH2+]C(COc2cccc(Br)c2)C1,"[-0.251661, 0.050352, -0.088948, -0.03891, -0.227353, 0.105684, -0.011536, -0.242805, 0.2837, -0.250574, -0.039068, -0.192964, 0.140337, -0.145897, -0.27478, -0.114766, 0.147319, 0.147319, 0.147319, 0.34452, 0.14778, 0.14778, 0.140101, 0.140101, 0.382435, 0.382435, 0.127549, 0.107659, 0.107659, 0.138738, 0.119544, 0.128335, 0.157805, 0.142395, 0.142395]"
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]"
Cc1ccc2c(c1)c1c(n2CC2=CC[NH2+]CC2)CCC[NH+](C)C1,"[-0.371512, 0.136031, -0.177342, -0.186057, 0.095565, -0.021512, -0.212707, -0.139426, 0.114644, -0.092611, -0.062017, 0.066671, -0.208464, 0.010783, -0.20399, 0.002328, -0.20296, -0.175801, -0.139681, -0.039287, 0.032164, -0.251412, -0.039274, 0.114258, 0.114258, 0.114258, 0.110175, 0.119991, 0.113309, 0.106501, 0.106501, 0.121642, 0.112827, 0.112827, 0.379279, 0.379279, 0.105439, 0.105439, 0.113712, 0.113712, 0.09989, 0.09989, 0.100373, 0.100373, 0.109993, 0.109993, 0.3388, 0.14192, 0.14192, 0.14192, 0.118695, 0.118695]"
Clc1c[nH]nc1-c1nn2c(-c3ccsc3)nnc2s1,"[-0.056742, 0.019026, -0.085656, -0.034633, -0.309964, 0.047772, 0.142831, -0.213385, 0.072263, 0.240796, 0.009479, -0.136171, -0.190239, 0.140289, -0.216544, -0.348916, -0.36856, 0.191794, 0.080498, 0.187607, 0.374196, 0.133326, 0.179887, 0.141045]"
C1=CC2=NC3C(CC[NH+](CC4N=CC=N4)C3C3CCCCC3)C2C=C1,"[-0.046427, -0.207842, 0.276973, -0.410485, 0.078881, -0.049446, -0.176786, -0.030115, -0.039939, -0.105511, 0.226165, -0.414216, 0.100307, 0.100307, -0.414216, 0.031376, -0.022453, -0.153253, -0.112831, -0.11784, -0.112831, -0.153253, -0.065204, -0.092051, -0.139024, 0.118899, 0.132388, 0.084668, 0.081407, 0.106195, 0.106195, 0.110395, 0.110395, 0.310308, 0.142749, 0.142749, 0.148587, 0.142197, 0.142197, 0.111721, 0.071482, 0.072681, 0.072681, 0.062012, 0.062012, 0.060849, 0.060849, 0.062012, 0.062012, 0.072681, 0.072681, 0.102838, 0.111148, 0.112727]"
O=C1N([C@@H]2C(=O)NC(=O)CC2)Cc2c1c(N)ccc2,"[-0.648668, 0.512905, -0.196981, 0.002128, 0.58273, -0.578226, -0.469506, 0.652028, -0.641442, -0.285488, -0.161547, -0.074132, 0.098691, -0.24854, 0.326923, -0.657244, -0.24814, -0.046961, -0.210607, 0.120614, 0.394962, 0.147069, 0.147069, 0.108453, 0.108453, 0.106981, 0.106981, 0.348882, 0.348882, 0.128116, 0.107204, 0.118406]"
CCCC(C)(NS(=O)(=O)c1ncn(C)c1Cl)C(=O)OC,"[-0.322025, -0.074916, -0.196987, 0.216839, -0.407477, -0.597857, 1.243514, -0.65163, -0.642101, -0.121402, -0.439097, 0.117863, 0.057192, -0.247284, 0.143915, -0.020294, 0.548212, -0.581703, -0.221574, -0.135511, 0.102074, 0.102212, 0.102227, 0.074191, 0.067204, 0.099387, 0.098188, 0.128654, 0.126586, 0.137295, 0.345742, 0.176868, 0.157062, 0.133276, 0.132859, 0.124436, 0.110327, 0.113734]"
Cc1csc(C(C[NH3+])[NH+]2CCc3ccccc3C2)n1,"[-0.392133, 0.293524, -0.279721, 0.10904, 0.097966, 0.018603, -0.02553, -0.42446, -0.023721, -0.050742, -0.180649, 0.054849, -0.147702, -0.10101, -0.103942, -0.145155, 0.02745, -0.077057, -0.413054, 0.134517, 0.134517, 0.134517, 0.195736, 0.159547, 0.139056, 0.139056, 0.399386, 0.399386, 0.399386, 0.339191, 0.124446, 0.124446, 0.114115, 0.114115, 0.112109, 0.109193, 0.108284, 0.119518, 0.131461, 0.131461]"
CCc1ncc(-c2nc(-c3ccccc3)cs2)c(=O)n1CC(N)=O,"[-0.304584, -0.18449, 0.400152, -0.455421, 0.150485, -0.175788, 0.18123, -0.417423, 0.185496, 0.039962, -0.135212, -0.095757, -0.104604, -0.095757, -0.135212, -0.268867, 0.072164, 0.482467, -0.567769, -0.118554, -0.176876, 0.646602, -0.667478, -0.699686, 0.105641, 0.105641, 0.105641, 0.116108, 0.116108, 0.112297, 0.111628, 0.109202, 0.107626, 0.109202, 0.111628, 0.18388, 0.144562, 0.144562, 0.380598, 0.380598]"
COC1C(C)=C(C)C(=O)N1C1CCCc2ccccc21,"[-0.130351, -0.300096, 0.221175, 0.05365, -0.354067, -0.054229, -0.3369, 0.496754, -0.637282, -0.284987, 0.121016, -0.173812, -0.107524, -0.167015, 0.070329, -0.161849, -0.109428, -0.109023, -0.148994, -0.005636, 0.100155, 0.100155, 0.100155, 0.087111, 0.129357, 0.129357, 0.129357, 0.123911, 0.123911, 0.123911, 0.073477, 0.080813, 0.080813, 0.070647, 0.070647, 0.085639, 0.085639, 0.108642, 0.104491, 0.103546, 0.106533]"
[NH3+]CC(=O)N1CCCc2cc(Cl)cc(Br)c21,"[-0.407603, -0.108759, 0.5024, -0.614896, -0.16746, -0.03127, -0.138583, -0.165099, 0.083927, -0.217188, 0.174011, -0.128874, -0.218315, 0.057944, -0.087998, 0.070272, 0.398494, 0.398494, 0.398494, 0.158337, 0.158337, 0.091955, 0.091955, 0.093029, 0.093029, 0.106069, 0.106069, 0.145577, 0.157653]"
[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]"
Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1CCC#N,"[-0.390524, 0.274288, -0.470557, -0.014375, 0.50462, -0.575125, 0.151229, -0.155605, -0.110147, -0.094848, -0.191082, 0.175318, -0.231821, 0.349293, -0.48012, -0.21035, -0.101045, -0.19462, 0.398577, -0.572298, 0.143002, 0.143344, 0.141419, 0.133846, 0.11462, 0.114349, 0.148492, 0.477806, 0.100665, 0.110473, 0.157741, 0.153434]"
Cc1cn2cc(-c3cccc(Br)c3)n(C)c2n1,"[-0.382475, 0.234093, -0.252846, 0.032683, -0.180313, 0.053185, 0.068706, -0.133455, -0.0621, -0.147118, 0.122904, -0.143201, -0.188337, -0.058672, -0.199775, 0.347155, -0.690583, 0.125897, 0.125897, 0.125897, 0.155252, 0.170175, 0.11384, 0.11879, 0.132426, 0.139482, 0.124164, 0.124164, 0.124164]"
Cc1ccc(-c2cc(C#N)c(NC(=O)C(C)C)o2)cc1,"[-0.375932, 0.161179, -0.15697, -0.120956, 0.007226, 0.17285, -0.248818, -0.159211, 0.363958, -0.551812, 0.385175, -0.441895, 0.604679, -0.610941, -0.023028, -0.351218, -0.346786, -0.194284, -0.122494, -0.165454, 0.119724, 0.11983, 0.118376, 0.11413, 0.108786, 0.185325, 0.395609, 0.091765, 0.123403, 0.11134, 0.117639, 0.11092, 0.118875, 0.103792, 0.119448, 0.115769]"
Brc1c2c(Sc3nnnn3C)ncnc2sc1,"[-0.08044, 0.064458, -0.083489, 0.243536, -0.024764, 0.187638, -0.327792, -0.116934, -0.172046, 0.181186, -0.272157, -0.408027, 0.280676, -0.396474, 0.201389, 0.120121, -0.188197, 0.154071, 0.161814, 0.143226, 0.116872, 0.215334]"
[NH3+]CCC(O)(c1ccccc1)c1ccccc1Cl,"[-0.44353, 0.077197, -0.250167, 0.296313, -0.609575, -0.000468, -0.136466, -0.090518, -0.104276, -0.090518, -0.136466, -0.059855, -0.1099, -0.097559, -0.078836, -0.168139, 0.117139, -0.132706, 0.396726, 0.396726, 0.396726, 0.084951, 0.084951, 0.111733, 0.111733, 0.413808, 0.115639, 0.107493, 0.106932, 0.107493, 0.115639, 0.110649, 0.110384, 0.116124, 0.130622]"
Cc1cc(=O)oc(C=Cc2cccs2)c1C(=O)[O-],"[-0.385128, 0.268849, -0.383629, 0.634643, -0.687973, -0.243528, 0.288803, -0.212774, -0.063519, 0.01189, -0.150818, -0.120256, -0.171156, 0.063221, -0.265101, 0.733923, -0.805254, -0.806333, 0.141542, 0.141542, 0.141542, 0.171391, 0.116118, 0.133909, 0.142618, 0.135247, 0.170231]"
O(c1c(OC)ccc(CC[NH+]=C(N)[C@@H](c2ccccc2)C)c1)C,"[-0.249979, 0.153867, 0.138313, -0.200795, -0.133471, -0.215514, -0.164969, 0.09866, -0.191327, 0.019949, -0.349944, 0.491931, -0.621568, -0.080008, 0.066744, -0.151158, -0.088878, -0.103934, -0.087663, -0.14642, -0.34993, -0.272291, -0.124149, 0.099932, 0.111977, 0.102386, 0.128766, 0.115092, 0.100373, 0.101287, 0.081346, 0.083577, 0.374261, 0.380355, 0.410334, 0.113582, 0.116542, 0.109186, 0.107064, 0.106555, 0.115193, 0.124712, 0.120933, 0.128886, 0.137916, 0.102651, 0.092309, 0.097319]"
c1coc(CNc2ccnc(C3COCC[NH+]3C3CCC3)n2)c1,"[-0.204156, 0.016836, -0.168643, 0.185061, -0.050822, -0.366647, 0.440698, -0.314223, 0.162171, -0.469887, 0.383532, -0.025116, 0.020095, -0.310685, 0.032504, -0.07831, -0.050737, 0.114709, -0.199833, -0.123511, -0.199833, -0.528268, -0.25679, 0.148301, 0.127925, 0.101158, 0.101158, 0.33282, 0.153056, 0.110519, 0.151445, 0.092702, 0.092702, 0.093022, 0.093022, 0.119179, 0.119179, 0.319772, 0.101004, 0.101876, 0.101876, 0.081762, 0.081762, 0.101876, 0.101876, 0.163862]"
Cc1csc(C(C)[NH2+]C2N=CN=C3N=CN=C23)n1,"[-0.392663, 0.287873, -0.30119, 0.093072, 0.126027, 0.148883, -0.404554, -0.27621, 0.208452, -0.371685, 0.276178, -0.359733, 0.372266, -0.475329, 0.330499, -0.389573, 0.163635, -0.415792, 0.13294, 0.13294, 0.13294, 0.190457, 0.12276, 0.147585, 0.147585, 0.147585, 0.367582, 0.367582, 0.183412, 0.135848, 0.170625]"
COc1ccc(Br)c2cnn(CC[NH3+])c12,"[-0.135242, -0.203978, 0.193226, -0.231137, -0.135455, 0.057734, -0.131276, -0.060308, -0.05649, -0.326393, 0.151422, -0.087061, 0.040742, -0.426314, 0.004018, 0.109662, 0.109662, 0.109662, 0.140034, 0.133456, 0.135645, 0.11049, 0.11049, 0.096125, 0.096125, 0.398386, 0.398386, 0.398386]"
O=C([O-])c1nn(-c2ccccc2)cc1OC(F)F,"[-0.825291, 0.69091, -0.762356, -0.067181, -0.357003, 0.181619, 0.139063, -0.175967, -0.078016, -0.114158, -0.078016, -0.175967, -0.178062, 0.161998, -0.341081, 0.596402, -0.232976, -0.232976, 0.130076, 0.115743, 0.111111, 0.115743, 0.130076, 0.188279, 0.058028]"
Cc1cc2c(Cc3ccco3)n[nH]c(=O)c2c(=O)[nH]1,"[-0.423697, 0.371729, -0.303515, 0.113299, 0.170433, -0.268155, 0.228374, -0.25764, -0.206197, 0.006611, -0.180829, -0.233797, -0.196551, 0.544737, -0.683861, -0.261018, 0.583219, -0.685852, -0.359425, 0.152052, 0.152052, 0.152052, 0.135671, 0.133362, 0.133362, 0.157921, 0.14557, 0.130903, 0.367841, 0.381348]"
COc1cc2c(cc1OC)C1=NCN(CC3CCCO3)C(=O)C1=N2,"[-0.140164, -0.174449, 0.166448, -0.264786, 0.185883, -0.071103, -0.178075, 0.144989, -0.228365, -0.131306, 0.197682, -0.341576, 0.081946, -0.132186, -0.107135, 0.192421, -0.190679, -0.151749, 0.074226, -0.350184, 0.463695, -0.661014, 0.077293, -0.382508, 0.106631, 0.106631, 0.106631, 0.157422, 0.144984, 0.106631, 0.106631, 0.106631, 0.118109, 0.118109, 0.108354, 0.108354, 0.052759, 0.095179, 0.095179, 0.084563, 0.084563, 0.056666, 0.056666]"
CC(=O)c1cn(C2OCC(O)C(O)C2O)c(=O)[nH]c1=O,"[-0.467074, 0.572861, -0.586057, -0.300031, 0.150194, -0.199761, 0.229413, -0.31273, -0.009192, 0.148529, -0.616802, 0.117814, -0.575367, 0.14129, -0.622161, 0.681577, -0.633212, -0.467135, 0.597282, -0.610026, 0.151236, 0.151236, 0.151236, 0.111892, 0.08299, 0.0862, 0.0862, 0.067338, 0.432383, 0.066247, 0.436288, 0.078022, 0.45422, 0.405099]"
C[NH+](C)C(C(N)=O)c1ccc(OC(F)(F)F)cc1,"[-0.24518, 0.068105, -0.24518, -0.084934, 0.605634, -0.666232, -0.666791, 0.023802, -0.104678, -0.205124, 0.293779, -0.391553, 0.971311, -0.25707, -0.25707, -0.25707, -0.205124, -0.104678, 0.146458, 0.146458, 0.146458, 0.320434, 0.146458, 0.146458, 0.146458, 0.16221, 0.395842, 0.395842, 0.136833, 0.150657, 0.150657, 0.136833]"
Cc1nc(NS(=O)(=O)c2cn(C)nc2N)sc1C,"[-0.375937, 0.216309, -0.518289, 0.342376, -0.578824, 1.257473, -0.642383, -0.642383, -0.384904, -0.033702, 0.255049, -0.267355, -0.525488, 0.430724, -0.675223, -0.019958, -0.005782, -0.343952, 0.126331, 0.126331, 0.126331, 0.386987, 0.198312, 0.139329, 0.139329, 0.139329, 0.371387, 0.371387, 0.129066, 0.129066, 0.129066]"
CCn1c(C(C)[NH2+]Cc2ncoc2C(C)C)nc2ccccc12,"[-0.350333, 0.011266, -0.067928, 0.254436, 0.112568, -0.385477, -0.223163, -0.040497, 0.050578, -0.476296, 0.216979, -0.167671, 0.132973, 0.069412, -0.357362, -0.357362, -0.54788, 0.151346, -0.164824, -0.113146, -0.101927, -0.180403, 0.075922, 0.116105, 0.116105, 0.116105, 0.102347, 0.102347, 0.127497, 0.138433, 0.138433, 0.138433, 0.355083, 0.355083, 0.139065, 0.139065, 0.156249, 0.081898, 0.111453, 0.111453, 0.111453, 0.111453, 0.111453, 0.111453, 0.124223, 0.106797, 0.110473, 0.126329]"
S(=O)(=O)(c1ccc(C2=C3[C@@H](OC2=O)CCc2c3cccc2)cc1)C,"[1.210854, -0.69451, -0.69451, -0.128645, -0.06915, -0.122504, 0.121205, -0.174688, 0.047266, 0.160178, -0.342438, 0.599144, -0.61981, -0.180181, -0.162514, 0.088308, -0.004512, -0.103435, -0.106735, -0.070234, -0.151212, -0.122504, -0.06915, -0.556594, 0.134666, 0.134399, 0.106319, 0.103714, 0.103714, 0.101693, 0.101693, 0.106903, 0.11657, 0.114393, 0.116338, 0.134399, 0.134666, 0.212302, 0.212302, 0.212302]"
CCn1ncc(NC(=O)C2CCCCC2C(=O)[O-])c1C(N)=O,"[-0.349357, -0.014795, 0.181245, -0.365188, -0.110877, 0.156408, -0.398092, 0.571734, -0.58912, -0.119231, -0.139916, -0.1245, -0.119491, -0.13773, -0.120979, 0.707584, -0.852014, -0.812958, -0.146027, 0.6036, -0.687936, -0.673567, 0.115075, 0.115075, 0.115075, 0.104228, 0.104228, 0.137885, 0.309954, 0.095851, 0.079018, 0.079018, 0.071124, 0.071124, 0.069373, 0.069373, 0.068355, 0.068355, 0.084595, 0.39175, 0.39175]"
O=C(OCC)C(O)C1OC(C(O)(C)C)CCC1C,"[-0.610792, 0.572512, -0.273801, 0.123404, -0.359222, 0.057488, -0.573057, 0.129957, -0.335589, 0.119271, 0.389737, -0.67281, -0.437996, -0.425819, -0.190013, -0.149073, 0.017958, -0.358282, 0.073134, 0.071349, 0.120571, 0.118374, 0.116085, 0.099445, 0.426319, 0.04114, 0.038847, 0.427793, 0.121821, 0.125613, 0.117259, 0.120875, 0.113456, 0.124157, 0.08831, 0.092806, 0.078139, 0.078985, 0.061857, 0.115889, 0.105237, 0.098665]"
S(c1ccc([N+]([O-])=O)cc1)[C@H]1S[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O,"[-0.071351, 0.098014, -0.133567, -0.093061, 0.033976, 0.602752, -0.448767, -0.449302, -0.093061, -0.133567, -0.068864, -0.198654, 0.020633, -0.340946, 0.172939, -0.642372, 0.129834, -0.622109, 0.161081, -0.592949, 0.147024, 0.141219, 0.141219, 0.147024, 0.136311, 0.089923, 0.118228, 0.118228, 0.118228, 0.055776, 0.450752, 0.059913, 0.413843, 0.086807, 0.444847]"
O=S(=O)([O-])CCCSc1nc2ccccc2o1,"[-0.795571, 1.346156, -0.807198, -0.795049, -0.325839, -0.086317, -0.135035, -0.034175, 0.351962, -0.54308, 0.148667, -0.158071, -0.109658, -0.097667, -0.189341, 0.176438, -0.20259, 0.162689, 0.15963, 0.093348, 0.092681, 0.122511, 0.123069, 0.131535, 0.113769, 0.111573, 0.145561]"
s1c(N)nc(-c2oc(P([O-])([O-])=O)cc2)c1C(C)C,"[-0.20802, 0.383768, -0.658679, -0.394136, 0.115517, 0.101388, -0.090929, 0.052322, 1.248009, -0.932341, -0.918057, -0.907454, -0.229501, -0.264938, -0.14121, 0.132137, -0.358206, -0.345599, 0.331361, 0.305182, 0.113532, 0.087085, 0.055973, 0.116501, 0.084158, 0.066551, 0.084077, 0.074936, 0.096575]"
N#CCCCOc1cccnc1NS(=O)(=O)c1cccs1,"[-0.570052, 0.393598, -0.191254, -0.143695, 0.057252, -0.235413, 0.124628, -0.171666, -0.158723, 0.071432, -0.425223, 0.312102, -0.540987, 1.24873, -0.648307, -0.631549, -0.247077, -0.06403, -0.115652, -0.14055, 0.178904, 0.158063, 0.157903, 0.09971, 0.103761, 0.07612, 0.073015, 0.146206, 0.12466, 0.085808, 0.374194, 0.158866, 0.14955, 0.189677]"
O=C1CC=C(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)C=N1,"[-0.624698, 0.659999, -0.337828, 0.12344, -0.221971, 1.149097, -0.629577, -0.629577, -0.316016, -0.008681, -0.176588, 0.037473, -0.207372, 0.108772, -0.161809, -0.098911, -0.121675, -0.098911, -0.161809, -0.176588, -0.008681, 0.244929, -0.511353, 0.224136, 0.224136, 0.160641, 0.077936, 0.077936, 0.089828, 0.089828, 0.052656, 0.087983, 0.087983, 0.109835, 0.104373, 0.104648, 0.104373, 0.109835, 0.089828, 0.089828, 0.077936, 0.077936, 0.126682]"
P([O-])(=O)(OCC1OC(n2c(=O)nc(N)cc2)C=C1)OC,"[1.463009, -0.940259, -0.94848, -0.489766, 0.041096, 0.181807, -0.356372, 0.297605, -0.173833, 0.64425, -0.660975, -0.65372, 0.52624, -0.632347, -0.367538, 0.113587, -0.206004, -0.137247, -0.46403, -0.084163, 0.07315, 0.07315, 0.068707, 0.059804, 0.36195, 0.36195, 0.157846, 0.123325, 0.154496, 0.137787, 0.091658, 0.091658, 0.091658]"
S(SCC[NH2+]C(C)(C)C)CC[NH2+]C(C)(C)C,"[-0.084759, -0.088856, -0.178977, 0.0146, -0.253932, 0.390894, -0.43024, -0.43383, -0.431065, -0.179497, 0.013839, -0.250726, 0.388694, -0.427525, -0.429336, -0.428635, 0.125957, 0.121857, 0.115999, 0.113032, 0.357934, 0.359019, 0.135419, 0.13267, 0.132371, 0.138319, 0.139824, 0.131281, 0.14006, 0.129297, 0.136565, 0.130559, 0.119165, 0.117279, 0.111602, 0.358297, 0.35608, 0.136052, 0.138031, 0.128612, 0.138655, 0.129376, 0.136708, 0.135246, 0.131955, 0.132131]"
C[NH2+]C(c1ccc2c(c1)CC(C)O2)c1occc1C,"[-0.208412, -0.163869, 0.046106, 0.011897, -0.132903, -0.211295, 0.216328, 0.01411, -0.173966, -0.227857, 0.269461, -0.408428, -0.325573, 0.05661, -0.175833, 0.037035, -0.279087, 0.070832, -0.348832, 0.135583, 0.135583, 0.135583, 0.359596, 0.359596, 0.128362, 0.1197, 0.135979, 0.130394, 0.111523, 0.111523, 0.047538, 0.123914, 0.123914, 0.123914, 0.128655, 0.160751, 0.120522, 0.120522, 0.120522]"
C#CNc1nc(C)cc(-c2c(O)n(C)c3ccccc3c2=O)n1,"[-0.522122, 0.156802, -0.329594, 0.558313, -0.548937, 0.404122, -0.41226, -0.335522, 0.362571, -0.353297, 0.426301, -0.478565, -0.068382, -0.243391, 0.161623, -0.192928, -0.059793, -0.115597, -0.080559, -0.115705, 0.415554, -0.664518, -0.568792, 0.295767, 0.386082, 0.138883, 0.138883, 0.138883, 0.150502, 0.444929, 0.144713, 0.144713, 0.144713, 0.133398, 0.117703, 0.117181, 0.108324]"
Clc1c(Cn2[nH+]c[n+]3[nH+]c(C)cc(O)c23)cccc1,"[-0.10977, 0.108531, -0.00882, -0.123415, 0.167591, -0.071789, 0.196097, 0.165138, -0.158162, 0.438956, -0.479467, -0.285806, 0.356902, -0.37558, 0.14466, -0.114624, -0.090133, -0.050091, -0.150267, 0.201989, 0.161304, 0.425281, 0.275191, 0.444328, 0.21297, 0.217144, 0.19371, 0.267763, 0.508806, 0.145834, 0.118576, 0.122008, 0.145145]"
OCc1c(CO)c(-c2cccc(Cl)c2)n2c1CCC2,"[-0.610586, 0.12269, -0.15052, -0.154332, 0.12255, -0.636044, 0.017649, 0.079284, -0.153579, -0.064292, -0.17852, 0.162585, -0.151422, -0.210994, -0.04706, 0.086832, -0.167794, -0.124813, -0.014343, 0.433216, 0.054715, 0.054715, 0.058633, 0.058633, 0.409082, 0.116952, 0.115521, 0.136432, 0.135849, 0.087181, 0.087181, 0.084757, 0.084757, 0.077541, 0.077541]"
COCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1,"[-0.132854, -0.306042, 0.04111, -6e-05, -0.397887, 0.564722, -0.663742, -0.208877, 0.093845, -0.14227, -0.065431, -0.10329, -0.082477, -0.098821, 0.509719, -0.663635, -0.151671, -0.209, 0.090508, -0.043363, -0.15837, -0.111717, -0.189241, 0.070325, 0.094309, 0.094309, 0.094309, 0.069745, 0.069745, 0.07825, 0.07825, 0.332551, 0.137471, 0.119447, 0.116946, 0.117314, 0.108672, 0.111832, 0.111832, 0.111832, 0.07938, 0.140524, 0.127773, 0.164029]"
CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12,"[-0.326512, -0.071203, -0.18591, 0.227846, -0.382787, 0.644386, -0.680728, -0.267848, 0.287241, -0.326357, 0.238978, -0.375623, -0.327967, 0.263899, -0.192527, -0.095239, 0.550115, -0.66822, -0.419656, 0.149418, -0.263983, -0.263983, -0.198162, 0.100775, 0.100775, 0.100775, 0.068381, 0.068381, 0.110113, 0.110113, 0.155709, 0.149816, 0.127428, 0.127428, 0.127428, 0.139588, 0.132648, 0.132648, 0.365108, 0.080034, 0.121918, 0.121918, 0.121918, 0.121918]"
Cc1c(CCC(=O)[O-])nnn1CC(=O)NC(C)c1ccccc1,"[-0.380636, 0.110788, 0.101682, -0.140567, -0.277072, 0.748986, -0.819737, -0.872256, -0.367454, -0.240545, 0.141725, -0.209483, 0.590146, -0.687008, -0.434573, 0.171734, -0.397505, 0.045678, -0.148457, -0.09321, -0.108813, -0.09321, -0.148457, 0.1422, 0.1422, 0.1422, 0.095639, 0.095639, 0.114604, 0.114604, 0.163166, 0.163166, 0.340361, 0.07278, 0.122279, 0.122279, 0.122279, 0.117254, 0.106545, 0.107251, 0.106545, 0.117254]"
COC(=O)C1=C2CC(c3ccc(OC)cc3)[NH+](C)CC2(C)OC1=O,"[-0.131294, -0.234629, 0.656633, -0.59358, -0.289957, 0.139921, -0.24198, 0.073076, -0.005372, -0.110546, -0.221537, 0.265362, -0.240323, -0.131326, -0.221537, -0.110546, 0.013847, -0.238986, -0.143695, 0.28033, -0.433706, -0.322862, 0.627919, -0.583072, 0.118256, 0.118256, 0.118256, 0.152784, 0.152784, 0.136607, 0.130589, 0.136016, 0.108237, 0.108237, 0.108237, 0.136016, 0.130589, 0.309008, 0.149302, 0.149302, 0.149302, 0.162415, 0.162415, 0.153751, 0.153751, 0.153751]"
CC1(C)CCC(CNC(=O)C(NS(C)(=O)=O)C(C)(C)C)CC1,"[-0.389144, 0.225372, -0.389144, -0.176922, -0.154419, 0.007243, -0.000202, -0.403128, 0.538247, -0.646482, -0.00722, -0.565377, 1.332551, -0.564725, -0.674744, -0.674744, 0.235166, -0.38798, -0.38798, -0.38798, -0.154419, -0.176922, 0.103537, 0.103537, 0.103537, 0.103537, 0.103537, 0.103537, 0.073913, 0.073913, 0.071722, 0.071722, 0.057678, 0.067819, 0.067819, 0.322122, 0.091876, 0.34507, 0.215505, 0.215505, 0.215505, 0.111144, 0.111144, 0.111144, 0.111144, 0.111144, 0.111144, 0.111144, 0.111144, 0.111144, 0.071722, 0.071722, 0.073913, 0.073913]"
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]"
N#CCCC(C#N)C[NH2+]CC1C[NH+](C2CC2)CCO1,"[-0.566643, 0.400424, -0.191662, -0.133147, -0.048852, 0.336536, -0.509208, -0.046567, -0.16153, -0.075781, 0.151469, -0.123989, -0.009929, 0.059565, -0.247355, -0.247355, -0.089838, 0.034059, -0.317638, 0.157705, 0.157705, 0.111634, 0.111634, 0.168083, 0.143041, 0.143041, 0.340109, 0.340109, 0.138925, 0.138925, 0.085545, 0.142949, 0.142949, 0.334654, 0.128128, 0.136507, 0.136507, 0.136507, 0.136507, 0.132901, 0.132901, 0.095237, 0.095237]"
CCC(C)NS(=O)(=O)c1cnn(C(C)C(C)C)c1N,"[-0.324836, -0.122889, 0.23185, -0.402291, -0.586317, 1.257296, -0.682072, -0.682072, -0.391031, 0.032637, -0.374098, 0.036987, 0.109936, -0.380041, 0.074839, -0.36408, -0.36408, 0.36779, -0.66929, 0.102093, 0.102093, 0.102093, 0.07488, 0.07488, 0.049795, 0.115294, 0.115294, 0.115294, 0.35281, 0.147374, 0.091093, 0.119127, 0.119127, 0.119127, 0.049063, 0.108167, 0.108167, 0.108167, 0.108167, 0.108167, 0.108167, 0.366661, 0.366661]"
COC(=O)c1ccccc1N(C)c1nc(C)cc(C)n1,"[-0.126724, -0.225841, 0.611894, -0.605575, -0.152559, -0.074902, -0.102733, -0.055699, -0.17543, 0.17618, -0.189067, -0.208847, 0.49011, -0.542046, 0.392996, -0.410106, -0.363284, 0.392996, -0.410106, -0.542046, 0.113132, 0.113132, 0.113132, 0.117176, 0.119041, 0.118159, 0.138965, 0.109013, 0.109013, 0.109013, 0.135422, 0.135422, 0.135422, 0.14848, 0.135422, 0.135422, 0.135422]"
CCOC(=O)C([NH3+])c1c(NC(=O)OC(C)(C)C)cnn1C,"[-0.382015, 0.126527, -0.280933, 0.574609, -0.556903, 0.031672, -0.44365, -0.075431, 0.132088, -0.453184, 0.761473, -0.631598, -0.379073, 0.457538, -0.433947, -0.433947, -0.433947, -0.111176, -0.372627, 0.205101, -0.268386, 0.126273, 0.126273, 0.126273, 0.085157, 0.085157, 0.176673, 0.397537, 0.397537, 0.397537, 0.36568, 0.126469, 0.126469, 0.126469, 0.126469, 0.126469, 0.126469, 0.126469, 0.126469, 0.126469, 0.140998, 0.134832, 0.134832, 0.134832]"
c1ccc(C(Cn2cnnc2)[NH+]2CCOCC2)nc1,"[-0.140304, -0.015606, -0.184423, 0.178274, 0.011191, -0.106251, 0.013482, 0.10702, -0.372295, -0.372295, 0.10702, -0.024858, -0.088544, 0.03665, -0.335352, 0.03665, -0.088544, -0.415492, 0.108727, 0.131364, 0.125233, 0.160657, 0.130979, 0.147421, 0.147421, 0.176328, 0.176328, 0.320061, 0.140978, 0.140978, 0.091233, 0.091233, 0.091233, 0.091233, 0.140978, 0.140978, 0.100313]"
CC(C)CC(NS(=O)(=O)c1cncc(N)c1)C(=O)[O-],"[-0.363125, 0.126616, -0.363125, -0.197574, 0.044308, -0.567912, 1.211616, -0.646012, -0.646012, -0.138183, 0.055389, -0.375004, -0.003664, 0.278072, -0.667244, -0.16469, 0.686744, -0.801143, -0.792844, 0.100341, 0.100341, 0.100341, 0.04224, 0.100341, 0.100341, 0.100341, 0.081171, 0.081171, 0.070542, 0.33552, 0.102003, 0.124053, 0.363517, 0.363517, 0.158012]"
O=C1NC(c2cc(Cl)cc3cccnc23)Nc2ncccc21,"[-0.70779, 0.586963, -0.45716, 0.28567, -0.010345, -0.166481, 0.158943, -0.130342, -0.198082, 0.048434, -0.076043, -0.145011, 0.120011, -0.396803, 0.164358, -0.458522, 0.403085, -0.496596, 0.144336, -0.196955, -0.00767, -0.207403, 0.368862, 0.02109, 0.140739, 0.148931, 0.134729, 0.130281, 0.095928, 0.354761, 0.096333, 0.130087, 0.121663]"
c1cc(CSc2nccs2)c2c(c1)OCCO2,"[-0.103736, -0.163708, 0.020975, -0.156031, -0.053136, 0.129541, -0.407347, 0.038237, -0.23086, 0.080551, 0.092569, 0.148277, -0.19945, -0.27355, 0.015862, 0.016921, -0.250142, 0.112615, 0.116119, 0.116609, 0.116609, 0.126874, 0.18238, 0.136916, 0.096802, 0.096802, 0.096651, 0.096651]"
S1(=O)(=O)N=C(N[C@H](c2ccccc2)C)OC(C)(C)C1(C)C,"[1.207978, -0.659191, -0.659191, -0.757011, 0.652105, -0.431527, 0.177359, 0.043634, -0.148096, -0.093122, -0.106508, -0.093122, -0.148096, -0.393614, -0.327796, 0.362552, -0.431318, -0.431318, -0.00547, -0.377913, -0.377913, 0.354508, 0.070664, 0.116536, 0.106923, 0.105084, 0.106923, 0.116536, 0.12013, 0.12013, 0.12013, 0.140103, 0.140103, 0.140103, 0.140103, 0.140103, 0.140103, 0.136566, 0.136566, 0.136566, 0.136566, 0.136566, 0.136566]"
CC(=O)OC12CCCCCC1C1(O)C(O)CCCC21,"[-0.513879, 0.719402, -0.623525, -0.341096, 0.268698, -0.221737, -0.110352, -0.129698, -0.110234, -0.140175, -0.14333, 0.245549, -0.657807, 0.184758, -0.633264, -0.206037, -0.114219, -0.128171, -0.133094, 0.166216, 0.166216, 0.166216, 0.094047, 0.094047, 0.070317, 0.070317, 0.067956, 0.067956, 0.066905, 0.066905, 0.07698, 0.07698, 0.09494, 0.428708, 0.052847, 0.400582, 0.08697, 0.08697, 0.074764, 0.074764, 0.072909, 0.072909, 0.090792]"
CCC([NH3+])C(Sc1cnn(C)c1)c1ccccc1Br,"[-0.321786, -0.146775, 0.200368, -0.47091, -0.09422, -0.141193, -0.060235, -0.028398, -0.426825, 0.243898, -0.259703, -0.097837, 0.028173, -0.115182, -0.091408, -0.072965, -0.141141, 0.066004, -0.117647, 0.104368, 0.104368, 0.104368, 0.091963, 0.091963, 0.102699, 0.393476, 0.393476, 0.393476, 0.095171, 0.144584, 0.133557, 0.133557, 0.133557, 0.155966, 0.110687, 0.116189, 0.116441, 0.127916]"
s1c(NC(=O)c2ncccc2NC(=O)C[C@H]2OC2(C)C)ncc1,"[0.057106, 0.338193, -0.391221, 0.522587, -0.533223, 0.018644, -0.346122, 0.089053, -0.098747, -0.136362, 0.197344, -0.419438, 0.638489, -0.649875, -0.331469, 0.102783, -0.439424, 0.345648, -0.423449, -0.420689, -0.487125, 0.051129, -0.246077, 0.370673, 0.099265, 0.135793, 0.16173, 0.325636, 0.165264, 0.140863, 0.078689, 0.126888, 0.127549, 0.133881, 0.131919, 0.13137, 0.132382, 0.121405, 0.178937]"
Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1,"[-0.392494, 0.313161, -0.3529, 0.239948, -0.412796, 0.043352, 0.37324, -0.573227, 1.206811, -0.579888, -0.579888, -0.130531, -0.061278, -0.058749, -0.058692, -0.072378, -0.03653, -0.460615, 0.138992, 0.138992, 0.138992, 0.179195, 0.148509, 0.148509, 0.148509, 0.150617, 0.133905, 0.128242, 0.138991]"
CC(C)(Cc1ccccc1Cl)Nc1nn2c(=O)ccnc2s1,"[-0.425661, 0.36654, -0.425661, -0.250627, 0.05562, -0.133629, -0.103895, -0.080605, -0.163501, 0.096218, -0.125508, -0.379919, 0.339367, -0.437416, 0.035937, 0.525905, -0.670839, -0.339044, 0.165773, -0.47042, 0.271443, 0.045604, 0.1247, 0.1247, 0.1247, 0.1247, 0.1247, 0.1247, 0.111333, 0.111333, 0.12176, 0.111913, 0.116852, 0.130441, 0.366471, 0.169199, 0.116818]"
S(=O)(=O)(c1ccc(NO)cc1)c1sc(N)nc1,"[1.118181, -0.692312, -0.692312, -0.154326, -0.055762, -0.191972, 0.231509, -0.230853, -0.479683, -0.191972, -0.055762, -0.305988, 0.043241, 0.431015, -0.615697, -0.522645, 0.102047, 0.132351, 0.142114, 0.323345, 0.435317, 0.142114, 0.132351, 0.412121, 0.412121, 0.131461]"
S1C(=NNC(=O)c2ccc(F)cc2)NC(=O)C[C@H]1C([O-])=O,"[-0.069131, 0.322569, -0.367626, -0.243773, 0.535903, -0.664974, -0.088374, -0.078152, -0.22741, 0.314458, -0.164942, -0.22916, -0.063201, -0.419029, 0.646079, -0.630977, -0.300989, -0.103985, 0.719209, -0.783106, -0.814254, 0.318234, 0.139348, 0.157422, 0.156413, 0.125995, 0.385562, 0.152967, 0.149767, 0.125156]"
Cc1nccn1CC1CCc2[nH]c3ccccc3c2C1=O,"[-0.426341, 0.3518, -0.607606, -0.048876, -0.134253, -0.016384, -0.047196, -0.118274, -0.141217, -0.195303, 0.256984, -0.305848, 0.16367, -0.19337, -0.104851, -0.128086, -0.135249, 0.005475, -0.264621, 0.461642, -0.597696, 0.14479, 0.14479, 0.14479, 0.125953, 0.150066, 0.095494, 0.095494, 0.103361, 0.086226, 0.086226, 0.11461, 0.11461, 0.376916, 0.129672, 0.103473, 0.106896, 0.102233]"
Cn1c(=O)n(C)c2cc(-c3nc4ccccc4c(=O)[nH]3)ccc12,"[-0.200461, -0.107281, 0.55982, -0.685551, -0.119946, -0.200297, 0.089606, -0.19392, -0.02671, 0.412677, -0.544548, 0.254015, -0.171023, -0.051602, -0.105221, -0.077129, -0.151889, 0.581786, -0.666221, -0.395917, -0.125929, -0.167965, 0.096961, 0.122755, 0.122755, 0.122755, 0.122755, 0.122755, 0.122755, 0.137528, 0.124616, 0.119528, 0.11982, 0.114849, 0.377671, 0.131062, 0.135144]"
CCOC(=O)C1C(=O)c2cccc(Cl)c2C1=O,"[-0.363313, 0.120679, -0.286507, 0.657178, -0.600496, -0.39535, 0.484354, -0.479831, -0.038268, -0.080076, -0.028719, -0.123044, 0.165532, -0.089883, -0.117461, 0.493764, -0.482433, 0.120126, 0.120126, 0.120126, 0.077352, 0.077352, 0.215439, 0.139462, 0.138523, 0.155371]"
C[NH+]1Cc2oc(Br)cc2C2CCCCC12,"[-0.24418, 0.016821, -0.101733, 0.147125, -0.179998, 0.186454, -0.071997, -0.276419, -0.050292, -0.032271, -0.147557, -0.127659, -0.118574, -0.185585, 0.074301, 0.14774, 0.14774, 0.14774, 0.338596, 0.147497, 0.147497, 0.179208, 0.089811, 0.085633, 0.085633, 0.073345, 0.073345, 0.077985, 0.077985, 0.094437, 0.094437, 0.102932]"
CCN(Cc1ccccc1)S(=O)c1ccc(N)cc1,"[-0.351223, 0.04251, -0.282835, -0.075784, 0.073927, -0.148523, -0.09519, -0.108802, -0.09519, -0.148523, 0.593234, -0.701787, -0.110075, -0.078965, -0.226169, 0.322327, -0.718319, -0.226169, -0.078965, 0.111707, 0.111707, 0.111707, 0.06384, 0.06384, 0.089631, 0.089631, 0.108746, 0.10722, 0.106101, 0.10722, 0.108746, 0.113856, 0.13319, 0.370166, 0.370166, 0.13319, 0.113856]"
Cn1ncc(Cn2ccnc2C(O)c2ccccc2)c1C(F)(F)F,"[-0.26841, 0.250581, -0.369332, -0.047093, -0.011794, -0.054126, 0.006738, -0.118788, -0.050976, -0.520879, 0.21228, 0.140286, -0.59551, 0.03348, -0.14663, -0.090916, -0.1029, -0.089919, -0.149902, -0.180974, 0.765137, -0.240104, -0.2433, -0.252514, 0.143474, 0.137058, 0.133576, 0.143814, 0.110862, 0.121588, 0.150424, 0.126501, 0.084704, 0.415553, 0.116279, 0.108058, 0.106073, 0.110569, 0.117028]"
CSc1cscc1S(=O)(=O)c1ccccc1,"[-0.34527, -0.063535, 0.044002, -0.220444, 0.201086, -0.165875, -0.16744, 1.106925, -0.659602, -0.659602, -0.122388, -0.078321, -0.083777, -0.055938, -0.083777, -0.078321, 0.142352, 0.142352, 0.142352, 0.196295, 0.198408, 0.123159, 0.123854, 0.116492, 0.123854, 0.123159]"
S=C(N/N=C(/[C@@]1(C)OC(=O)[C@]2(C(=O)OC(C)(C)C2)C1)C)N,"[-0.827306, 0.520482, -0.233941, -0.231261, 0.205983, 0.293084, -0.41666, -0.299771, 0.613152, -0.567163, -0.089396, 0.62037, -0.596554, -0.319183, 0.412168, -0.435013, -0.435013, -0.262839, -0.256024, -0.414531, -0.619312, 0.355977, 0.137873, 0.137873, 0.137873, 0.135097, 0.135097, 0.135097, 0.135097, 0.135097, 0.135097, 0.13087, 0.13087, 0.123726, 0.123726, 0.148329, 0.148329, 0.148329, 0.402185, 0.402185]"
CC(C)[NH2+]Cc1cc(F)c(-n2ccnc2)c(F)c1,"[-0.40466, 0.244712, -0.40466, -0.220303, -0.059867, 0.129772, -0.291592, 0.252685, -0.12892, -0.064141, 0.053419, -0.131518, -0.025541, -0.501563, 0.107205, 0.252685, -0.12892, -0.291592, 0.129671, 0.129671, 0.129671, 0.077365, 0.129671, 0.129671, 0.129671, 0.352345, 0.352345, 0.129789, 0.129789, 0.183537, 0.157003, 0.131586, 0.137474, 0.183537]"
COC(=O)C(C)(O)Cn1cc(Br)ccc1=O,"[-0.130783, -0.224504, 0.548917, -0.579887, 0.25688, -0.435447, -0.604564, -0.110274, -0.040682, -0.008248, 0.021779, -0.119517, -0.045896, -0.250524, 0.511189, -0.694011, 0.118142, 0.118142, 0.118142, 0.139704, 0.139704, 0.139704, 0.430891, 0.119338, 0.119338, 0.158887, 0.148773, 0.154811]"
Cc1cccc(NC(=O)CSc2noc(-c3cccnc3)n2)c1C,"[-0.36995, 0.107175, -0.190024, -0.0961, -0.218207, 0.180962, -0.405817, 0.621433, -0.596557, -0.307429, 0.004965, 0.280378, -0.315701, -0.076627, 0.395583, -0.061834, -0.0372, -0.128155, 0.127301, -0.400318, 0.110054, -0.497984, 0.001773, -0.36985, 0.118597, 0.118597, 0.118597, 0.107513, 0.109207, 0.118571, 0.344136, 0.172174, 0.172174, 0.137126, 0.137781, 0.102548, 0.106766, 0.126114, 0.126114, 0.126114]"
Fc1ccc(N2CC(c3ccccc3)=Nc3nncn32)cc1,"[-0.16677, 0.304496, -0.216133, -0.126127, 0.098941, -0.085659, -0.161576, 0.316988, 0.001414, -0.114684, -0.090446, -0.081079, -0.090446, -0.114684, -0.460121, 0.383897, -0.413188, -0.349807, 0.087917, 0.010245, -0.126127, -0.216133, 0.156574, 0.140145, 0.134169, 0.134169, 0.117697, 0.114244, 0.110641, 0.114244, 0.117697, 0.172785, 0.140145, 0.156574]"
Cc1cc(C)c(C)c(-c2nc(=O)[nH]c(C)c2C(=O)[O-])c1C,"[-0.36503, 0.09353, -0.232191, 0.09353, -0.36503, 0.061854, -0.359571, -0.122298, 0.341781, -0.611652, 0.716422, -0.753142, -0.386221, 0.374854, -0.422222, -0.289623, 0.71611, -0.793047, -0.791857, 0.061854, -0.359571, 0.117566, 0.117566, 0.117566, 0.110903, 0.117566, 0.117566, 0.117566, 0.117435, 0.117435, 0.117435, 0.402945, 0.155889, 0.155889, 0.155889, 0.117435, 0.117435, 0.117435]"
O=S(=O)(CC1CCC[NH2+]1)c1cc(Cl)ccc1Cl,"[-0.660187, 1.164099, -0.660187, -0.395816, 0.192841, -0.189562, -0.143116, 7.7e-05, -0.231679, -0.141582, -0.146175, 0.157332, -0.121624, -0.108197, -0.126109, 0.14641, -0.097628, 0.201075, 0.201075, 0.095547, 0.101241, 0.101241, 0.095844, 0.095844, 0.104734, 0.104734, 0.382333, 0.382333, 0.173767, 0.155294, 0.166037]"
C[NH+](C)C(CC#N)COc1ccccc1C(C)(C)C,"[-0.261454, 0.051757, -0.261454, 0.075398, -0.256158, 0.387898, -0.532395, -0.027482, -0.207166, 0.212876, -0.242509, -0.082304, -0.1424, -0.133572, -0.053088, 0.252057, -0.386035, -0.386035, -0.386035, 0.157037, 0.157037, 0.157037, 0.328844, 0.157037, 0.157037, 0.157037, 0.103412, 0.18201, 0.18201, 0.112933, 0.112933, 0.124447, 0.109184, 0.105085, 0.108194, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425]"
ClCC(O)(CCOP([O-])(=O)OP([O-])([O-])=O)C,"[-0.318131, -0.129393, 0.377779, -0.566872, -0.265821, 0.116374, -0.449324, 1.511545, -0.9627, -0.935261, -0.642359, 1.595214, -0.968375, -0.977336, -0.970294, -0.387862, 0.063168, 0.087288, 0.343398, 0.107056, 0.079896, 0.002618, 0.020613, 0.080104, 0.088189, 0.100489]"
S(c1c(C(=O)c2ccc(F)cc2)n2c(c1)C(C([O-])=O)CC2)C,"[-0.039518, 0.006056, -0.089105, 0.405488, -0.600477, -0.046134, -0.088459, -0.230518, 0.304594, -0.168745, -0.22749, -0.087281, -0.003092, 0.171693, -0.313883, -0.156232, 0.729662, -0.822305, -0.841323, -0.146835, -0.018286, -0.353158, 0.1233, 0.154544, 0.153689, 0.123622, 0.156557, 0.101271, 0.093646, 0.099748, 0.085289, 0.084251, 0.160703, 0.13795, 0.140776]"
O=c1cc(O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1,"[-0.733102, 0.636181, -0.519192, 0.551821, -0.510811, -0.384286, 0.397978, -0.052468, -0.152196, -0.094288, 0.159681, -0.103432, 0.071457, -0.097101, 0.11267, -0.091166, 0.071457, -0.097101, 0.159681, -0.103432, -0.573387, 0.197584, 0.4876, 0.399676, 0.133087, 0.133087]"
n1cc([C@H]2[N@@H+]3[C@@H](c4[nH]c5c(cccc5)c4CC3)[C@H]3[N@H+]2CCCC3)ccc1,"[-0.392958, 0.075488, -0.050334, 0.145457, -0.034327, 0.007674, 0.076427, -0.319236, 0.172527, -0.041887, -0.137469, -0.137598, -0.111314, -0.199766, -0.079885, -0.147195, -0.041266, 0.064089, -0.035024, -0.038562, -0.148587, -0.124222, -0.185612, -0.0598, -0.114029, 0.123104, 0.133187, 0.172913, 0.359022, 0.159629, 0.354302, 0.111235, 0.10476, 0.103199, 0.130798, 0.101802, 0.120358, 0.130749, 0.105979, 0.103237, 0.349116, 0.12993, 0.109553, 0.093709, 0.100986, 0.089454, 0.088351, 0.111659, 0.115169, 0.112034, 0.140001, 0.103172]"
COc1cc(C)c(Cl)c(C)c1C(C)([NH3+])CCO,"[-0.130803, -0.196826, 0.221681, -0.297514, 0.135293, -0.366188, -0.005368, -0.117979, 0.097516, -0.372973, -0.165112, 0.339741, -0.428465, -0.497711, -0.282118, 0.134844, -0.60098, 0.109418, 0.119694, 0.107244, 0.141299, 0.121609, 0.121073, 0.128756, 0.118907, 0.12994, 0.127188, 0.138366, 0.140547, 0.140062, 0.359818, 0.343773, 0.395643, 0.118721, 0.108848, 0.056201, 0.061891, 0.443961]"
O=C(NC1(C(Cl)(Cl)Cl)OCCO1)c1ccccc1,"[-0.623616, 0.57357, -0.516299, 0.522712, 0.192428, -0.099936, -0.099936, -0.099936, -0.351532, 0.051128, 0.051128, -0.351532, -0.054369, -0.108311, -0.09442, -0.086541, -0.09442, -0.108311, 0.366841, 0.087421, 0.087421, 0.087421, 0.087421, 0.119101, 0.115152, 0.113163, 0.115152, 0.119101]"
Cc1nc2sc3c(c2c(=O)n1C(C)C)C(C(=O)[O-])CCC3,"[-0.44579, 0.466753, -0.53443, 0.192907, -0.001549, -0.005842, 0.028873, -0.204378, 0.512819, -0.601059, -0.21318, 0.229429, -0.397086, -0.397086, -0.136072, 0.712363, -0.858141, -0.812355, -0.129644, -0.112696, -0.150986, 0.15189, 0.15189, 0.15189, 0.065808, 0.12326, 0.12326, 0.12326, 0.12326, 0.12326, 0.12326, 0.085861, 0.080011, 0.080011, 0.079386, 0.079386, 0.095727, 0.095727]"
[NH3+]C(CO)c1ccc(F)cc1I,"[-0.465268, 0.126489, 0.05767, -0.603545, -0.027865, -0.019599, -0.24259, 0.323775, -0.157482, -0.24259, -0.019599, -0.058156, 0.392516, 0.392516, 0.392516, 0.088314, 0.080589, 0.080589, 0.445863, 0.12826, 0.163798, 0.163798]"
CC(CC(C)(C)O)[NH2+]Cc1ccc2sccc2c1,"[-0.403728, 0.207195, -0.285197, 0.453646, -0.444166, -0.444166, -0.679332, -0.235662, -0.046068, 0.05387, -0.14562, -0.130344, 0.00449, 0.020529, -0.160912, -0.173539, 0.060859, -0.179744, 0.133121, 0.133121, 0.133121, 0.080807, 0.109358, 0.109358, 0.124732, 0.124732, 0.124732, 0.124732, 0.124732, 0.124732, 0.431896, 0.353461, 0.353461, 0.119912, 0.119912, 0.125306, 0.127966, 0.168585, 0.143813, 0.136296]"
Cc1nn(C)cc1CCC(=O)N(C)c1ccccc1C#N,"[-0.378872, 0.201514, -0.529175, 0.23558, -0.260872, -0.155964, -0.069075, -0.113062, -0.2682, 0.559556, -0.640522, -0.14452, -0.230653, 0.164166, -0.166534, -0.049223, -0.102941, -0.094543, -0.048949, 0.33116, -0.508324, 0.129529, 0.129529, 0.129529, 0.128317, 0.128317, 0.128317, 0.160046, 0.08779, 0.08779, 0.127691, 0.127691, 0.122955, 0.122955, 0.122955, 0.144422, 0.125063, 0.126671, 0.139885]"
CC1(C)C[NH+](CC(O)COCc2ccccc2)C1(C)C,"[-0.381252, 0.144257, -0.381252, -0.095448, -0.01559, -0.113454, 0.202652, -0.589347, -0.019129, -0.323963, 0.019756, 0.058717, -0.150928, -0.094576, -0.103032, -0.094576, -0.150928, 0.263312, -0.416128, -0.416128, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117717, 0.117717, 0.327493, 0.123686, 0.123686, 0.054425, 0.41919, 0.079267, 0.079267, 0.069691, 0.069691, 0.114736, 0.107783, 0.105442, 0.107783, 0.114736, 0.137025, 0.137025, 0.137025, 0.137025, 0.137025, 0.137025]"
Cc1nc(-c2cccc(OC(C)C)c2)ccc1CO,"[-0.408713, 0.292796, -0.494554, 0.227185, 0.049257, -0.185973, -0.057113, -0.246498, 0.278572, -0.317322, 0.297881, -0.409059, -0.405757, -0.262954, -0.184675, -0.075891, -0.05153, 0.106038, -0.618441, 0.133868, 0.126875, 0.131637, 0.107871, 0.111937, 0.131734, 0.042191, 0.123772, 0.127236, 0.114327, 0.12384, 0.118925, 0.120627, 0.132739, 0.128073, 0.116367, 0.06161, 0.07744, 0.435685]"
Cc1nc(SCC(=O)N2CCCC2(C)C)c(C#N)c(C)c1C,"[-0.409808, 0.30096, -0.405019, 0.190615, -0.065196, -0.286296, 0.553998, -0.646566, -0.189032, -0.021742, -0.130776, -0.196332, 0.329865, -0.418608, -0.418608, -0.128571, 0.337701, -0.515232, 0.158177, -0.380288, -0.016007, -0.352658, 0.137823, 0.137823, 0.137823, 0.1442, 0.1442, 0.077796, 0.077796, 0.083889, 0.083889, 0.092282, 0.092282, 0.118528, 0.118528, 0.118528, 0.118528, 0.118528, 0.118528, 0.138718, 0.138718, 0.138718, 0.1241, 0.1241, 0.1241]"
C[NH+]1C(C(=O)NCC2CC2)CC2C[NH+](Cc3ccsc3)CC12,"[-0.254233, 0.008386, -0.019414, 0.533425, -0.638507, -0.388332, 0.022767, -0.034874, -0.237292, -0.237292, -0.189079, -0.034523, -0.070485, 0.006768, -0.089112, 0.058759, -0.175625, -0.194853, 0.109671, -0.24583, -0.097252, 0.076582, 0.153071, 0.153071, 0.153071, 0.320095, 0.162349, 0.34464, 0.074934, 0.074934, 0.088338, 0.113678, 0.113678, 0.113678, 0.113678, 0.116807, 0.116807, 0.111263, 0.133655, 0.133655, 0.334134, 0.136866, 0.136866, 0.149581, 0.164161, 0.182399, 0.136658, 0.136658, 0.121623]"
CC(O)(C(=O)[O-])c1ccc(Br)s1,"[-0.403684, 0.244579, -0.620398, 0.64153, -0.781287, -0.784152, -0.044562, -0.153277, -0.163199, -0.000533, -0.072425, 0.053401, 0.128337, 0.128337, 0.128337, 0.410225, 0.139384, 0.149388]"
CC(C)(C)C(CO)[NH2+]Cc1coc(-c2cccs2)n1,"[-0.396784, 0.220719, -0.396784, -0.396784, 0.02566, 0.066405, -0.592042, -0.215789, -0.063165, 0.128328, -0.041643, -0.158797, 0.372074, -0.105585, -0.118324, -0.111245, -0.173212, 0.101088, -0.501128, 0.118635, 0.118635, 0.118635, 0.118635, 0.118635, 0.118635, 0.118635, 0.118635, 0.118635, 0.110957, 0.081639, 0.081639, 0.438875, 0.331549, 0.331549, 0.141722, 0.141722, 0.174098, 0.141616, 0.139533, 0.174393]"
O(c1ccc(Cc2ccc(OC(=N)N)cc2)cc1)C(=N)N,"[-0.325045, 0.250289, -0.210861, -0.124245, 0.096547, -0.214073, 0.09504, -0.129466, -0.211365, 0.251646, -0.325788, 0.732731, -0.953786, -0.77038, -0.208358, -0.126945, -0.133524, -0.21404, 0.734231, -0.956723, -0.773492, 0.141105, 0.111759, 0.10001, 0.099916, 0.113968, 0.136429, 0.380552, 0.379766, 0.390288, 0.140664, 0.113101, 0.116674, 0.139779, 0.380806, 0.37741, 0.395381]"
CCOC(=O)c1sc2c(c1C)c(=O)c(C(=O)OCC)cn2CC,"[-0.36329, 0.126541, -0.289043, 0.615427, -0.602216, -0.228108, 0.070902, 0.10909, -0.178972, 0.204193, -0.365884, 0.444397, -0.611213, -0.273898, 0.639202, -0.61715, -0.303483, 0.126984, -0.371723, 0.068195, 0.006838, 0.010888, -0.352186, 0.119334, 0.119334, 0.119334, 0.070914, 0.070914, 0.131261, 0.131261, 0.131261, 0.074074, 0.074074, 0.119334, 0.119334, 0.119334, 0.154273, 0.110111, 0.110111, 0.120084, 0.120084, 0.120084]"
CC(C)(C)n1nc(-c2ccco2)nc1CC1COCC[NH2+]1,"[-0.418402, 0.350347, -0.418402, -0.418402, 0.048459, -0.369413, 0.248858, 0.128706, -0.208218, -0.19888, 0.037443, -0.168704, -0.539421, 0.312761, -0.284404, 0.126637, -0.01303, -0.327551, 0.0273, -0.050009, -0.212845, 0.127517, 0.127517, 0.127517, 0.127517, 0.127517, 0.127517, 0.127517, 0.127517, 0.127517, 0.158612, 0.154628, 0.133677, 0.148596, 0.148596, 0.087522, 0.097155, 0.097155, 0.090002, 0.090002, 0.123356, 0.123356, 0.37343, 0.37343]"
C[N@@H+]1CCN(S(=O)(=O)C=Cc2ccccc2)C2(CCCC2)C1,"[-0.250493, 0.04442, -0.06098, -0.040963, -0.372077, 1.205043, -0.637981, -0.637981, -0.343615, 0.002231, 0.087212, -0.134586, -0.089558, -0.093952, -0.089558, -0.134586, 0.24094, -0.220757, -0.113406, -0.113406, -0.220757, -0.119944, 0.147087, 0.147087, 0.147087, 0.351474, 0.128435, 0.128435, 0.108344, 0.108344, 0.191175, 0.141472, 0.11626, 0.110524, 0.11306, 0.110524, 0.11626, 0.094034, 0.094034, 0.073467, 0.073467, 0.073467, 0.073467, 0.094034, 0.094034, 0.129595, 0.129595]"
Cc1n[nH]c2cc(-c3ccncc3)cc(Br)c12,"[-0.393276, 0.234767, -0.393828, -0.149467, 0.18657, -0.227197, 0.084279, 0.115954, -0.186034, 0.114197, -0.440876, 0.114197, -0.186034, -0.221275, 0.108294, -0.107105, -0.146777, 0.13001, 0.13001, 0.13001, 0.36836, 0.14716, 0.134284, 0.093198, 0.093198, 0.134284, 0.133097]"
COc1cccc2c1C=CC1(CC[NH+](C(C)C(=O)[O-])C1)O2,"[-0.13128, -0.219925, 0.241162, -0.288252, -0.041455, -0.275897, 0.263614, -0.147907, -0.089775, -0.218903, 0.316997, -0.228724, -0.023597, -0.017067, 0.031875, -0.383421, 0.676541, -0.800541, -0.780833, -0.138209, -0.282984, 0.106956, 0.106956, 0.106956, 0.125955, 0.110059, 0.134346, 0.112989, 0.144053, 0.117141, 0.117141, 0.113094, 0.113094, 0.332621, 0.12103, 0.132058, 0.132058, 0.132058, 0.140008, 0.140008]"
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)n2c1NCC2,"[-0.363349, 0.123132, -0.288406, 0.614943, -0.681572, -0.286588, -0.27581, 0.084265, 0.042562, -0.144109, -0.217174, 0.145632, -0.19182, -0.134597, 0.149565, -0.256001, -0.124624, -0.242089, -0.076577, 0.288187, -0.440274, 0.018319, -0.036335, 0.116214, 0.116214, 0.116214, 0.063977, 0.063977, 0.13973, 0.117382, 0.133185, 0.10189, 0.10189, 0.10189, 0.10189, 0.10189, 0.10189, 0.132113, 0.334204, 0.081836, 0.081836, 0.092249, 0.092249]"
COc1nn(C)cc1/C([O-])=N/c1nnc(SC(C)C)s1,"[-0.116414, -0.220476, 0.36001, -0.530712, 0.24618, -0.258025, -0.04727, -0.281472, 0.614139, -0.656771, -0.667602, 0.364694, -0.466629, -0.300841, 0.112868, -0.162513, 0.152119, -0.364229, -0.364229, -0.054413, 0.107887, 0.107887, 0.107887, 0.133511, 0.133511, 0.133511, 0.149782, 0.067739, 0.116645, 0.116645, 0.116645, 0.116645, 0.116645, 0.116645]"
[O-]C(=O)C(=O)n1c2c(n(CCC)c1=NNCC([O-])=O)cccc2,"[-0.736706, 0.613026, -0.744113, 0.417435, -0.527992, -0.196385, 0.094995, 0.111197, -0.225888, -0.014753, -0.099493, -0.320123, 0.354105, -0.379552, -0.262819, -0.161304, 0.721305, -0.782275, -0.848955, -0.178021, -0.100232, -0.111269, -0.160513, 0.089043, 0.071527, 0.074013, 0.072247, 0.10187, 0.103239, 0.104044, 0.229867, 0.09747, 0.110406, 0.135524, 0.113967, 0.113918, 0.121197]"
CC(C)(O)C=C=C(n1nnc2ccccc12)C(C)(C)O,"[-0.430109, 0.464781, -0.430109, -0.678687, -0.186788, -0.033675, -0.010486, 0.086724, -0.137127, -0.338983, 0.124256, -0.137034, -0.101149, -0.073454, -0.161378, 0.072333, 0.408161, -0.432356, -0.432356, -0.661385, 0.12523, 0.12523, 0.12523, 0.12523, 0.12523, 0.12523, 0.453189, 0.163598, 0.136277, 0.117269, 0.12101, 0.130494, 0.129125, 0.129125, 0.129125, 0.129125, 0.129125, 0.129125, 0.440859]"
NC(=O)C1=C(O)N(CC(=O)C2=NC=CC2)C(C(F)(F)F)=CC1,"[-0.687904, 0.602155, -0.711114, -0.340902, 0.425671, -0.503361, -0.113053, -0.183408, 0.417472, -0.499431, 0.154314, -0.347234, 0.002071, -0.08313, -0.234454, -0.074465, 0.738568, -0.239789, -0.239789, -0.239789, -0.128762, -0.0786, 0.385683, 0.385683, 0.407742, 0.136374, 0.136374, 0.124289, 0.140709, 0.165094, 0.165094, 0.137077, 0.090407, 0.090407]"
Cc1cc2oc(C(C)[NH3+])c(C3CC3)c2c(C)c1Cl,"[-0.366989, 0.119641, -0.268227, 0.20519, -0.205453, 0.084183, 0.183831, -0.393508, -0.472069, -0.054735, -0.017026, -0.23369, -0.23369, -0.10614, 0.093276, -0.370487, -0.00072, -0.120203, 0.1213, 0.1213, 0.1213, 0.153257, 0.115265, 0.130701, 0.130701, 0.130701, 0.400798, 0.400798, 0.400798, 0.095521, 0.116561, 0.116561, 0.116561, 0.116561, 0.12271, 0.12271, 0.12271]"
Brc1c(N2CC[NH2+]CC2)c(F)cc([N+]([O-])=O)c1N,"[-0.061006, -0.059335, 0.063355, -0.197642, -0.067806, -0.020212, -0.189391, -0.0178, -0.06767, 0.208015, -0.134605, -0.247109, -0.03335, 0.598425, -0.476804, -0.44774, 0.262283, -0.57862, 0.10713, 0.07976, 0.105983, 0.11905, 0.356259, 0.390974, 0.105045, 0.119065, 0.108135, 0.079398, 0.175639, 0.357428, 0.363143]"
Cn1ncnc1S(=O)(=O)Cc1noc(-c2ccccc2)n1,"[-0.270421, 0.229506, -0.351302, 0.166525, -0.42622, 0.056718, 1.130405, -0.618641, -0.606859, -0.39971, 0.399248, -0.307835, -0.069165, 0.38796, -0.02936, -0.102607, -0.092958, -0.064734, -0.098651, -0.085527, -0.507797, 0.143699, 0.158307, 0.143387, 0.16077, 0.220586, 0.231221, 0.127568, 0.120758, 0.11679, 0.122835, 0.115505]"
O=C(Nc1nc2ccccc2n1C1CCCC1)c1cnc2n1CCCC2,"[-0.584952, 0.536773, -0.478166, 0.465236, -0.631469, 0.163929, -0.168128, -0.115036, -0.107266, -0.173122, 0.087439, -0.139798, 0.147206, -0.179081, -0.118681, -0.11848, -0.185125, -0.086607, 0.000454, -0.56299, 0.332561, -0.012331, -0.02672, -0.152824, -0.118155, -0.218517, 0.377363, 0.123951, 0.108264, 0.110456, 0.119404, 0.067903, 0.085013, 0.082264, 0.067341, 0.071187, 0.07034, 0.074201, 0.084013, 0.084977, 0.148863, 0.088031, 0.094974, 0.085797, 0.097391, 0.088498, 0.081481, 0.114332, 0.117805]"
CCOC(=O)C1CCC(=O)C(O)(c2ccccc2)C1,"[-0.363019, 0.12239, -0.300765, 0.633887, -0.617085, -0.125045, -0.123428, -0.258824, 0.449473, -0.528096, 0.215295, -0.607715, 0.017523, -0.138226, -0.089799, -0.105668, -0.089799, -0.138226, -0.212159, 0.118255, 0.118255, 0.118255, 0.072616, 0.072616, 0.107833, 0.09295, 0.09295, 0.142351, 0.142351, 0.421429, 0.110209, 0.11009, 0.10817, 0.11009, 0.110209, 0.105328, 0.105328]"
CC(C)(C)OC(=O)N1CC2(C[NH2+]CC23CCNC3=O)C1,"[-0.433, 0.458938, -0.433, -0.433, -0.356902, 0.699239, -0.65625, -0.27453, -0.079142, 0.066999, -0.060892, -0.183972, -0.052844, -0.031996, -0.192526, 0.039006, -0.396512, 0.520739, -0.658043, -0.079142, 0.127711, 0.127711, 0.127711, 0.127711, 0.127711, 0.127711, 0.127711, 0.127711, 0.127711, 0.102691, 0.102691, 0.119706, 0.119706, 0.368358, 0.368358, 0.134643, 0.134643, 0.100348, 0.100348, 0.071287, 0.071287, 0.387979, 0.102691, 0.102691]"
Cc1nc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)cs1,"[-0.399778, 0.283436, -0.485441, 0.205985, -0.088268, -0.076015, -0.281197, 0.166243, 0.22182, -0.387362, -0.387362, -0.387362, -0.198381, -0.109245, -0.191919, 0.399411, -0.567155, 0.451066, -0.662721, -0.27215, 0.044392, 0.147134, 0.147134, 0.147134, 0.107469, 0.107469, 0.296775, 0.120274, 0.120274, 0.120274, 0.120274, 0.120274, 0.120274, 0.120274, 0.120274, 0.120274, 0.09867, 0.09867, 0.148408, 0.148408, 0.192263]"
O=C1CC(c2ccccc2)[NH+](Cc2ccccc2)C1,"[-0.531167, 0.564031, -0.339831, 0.085656, 0.027909, -0.143713, -0.088468, -0.094521, -0.088468, -0.143713, -0.017746, -0.106429, 0.063909, -0.14414, -0.090931, -0.095558, -0.090931, -0.14414, -0.201059, 0.172254, 0.172254, 0.131041, 0.127486, 0.112163, 0.110742, 0.112163, 0.127486, 0.294053, 0.14107, 0.14107, 0.120172, 0.110392, 0.110742, 0.110392, 0.120172, 0.18283, 0.18283]"
CNc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)[O-])cc2)CC1,"[-0.160972, -0.328309, 0.364381, -0.662887, 0.623574, -0.733897, -0.728121, 0.442098, -0.66627, -0.20026, -0.169812, -0.051506, -0.045929, -0.162343, 0.194875, -0.222348, -0.077588, -0.126107, 0.694358, -0.843904, -0.844104, -0.077588, -0.222348, -0.045929, -0.051506, 0.0984, 0.0984, 0.0984, 0.274804, 0.375599, 0.375599, 0.359404, 0.359404, 0.074238, 0.074238, 0.08051, 0.08051, 0.117891, 0.103826, 0.103826, 0.117891, 0.08051, 0.08051, 0.074238, 0.074238]"
O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1CO,"[-0.821875, 0.74962, -0.874221, -0.266483, -0.159446, 0.12495, -0.298248, -0.282844, 0.077274, 0.021442, -0.094866, -0.234549, 0.2959, -0.173052, -0.234549, -0.094866, -0.114618, 0.20818, -0.612601, 0.11338, 0.11338, 0.089218, 0.089218, 0.135575, 0.141092, 0.10957, 0.148487, 0.148487, 0.10957, 0.077568, 0.077568, 0.431741]"
O=c1n(-c2ccc(OCC)cc2)nnc2n1cnc2C(=O)N,"[-0.500577, 0.584635, -0.041888, 0.128096, -0.140697, -0.217445, 0.266165, -0.278854, 0.11929, -0.363771, -0.202492, -0.156889, 0.022671, -0.243549, 0.206509, -0.149316, 0.171495, -0.377323, -0.023118, 0.615281, -0.720654, -0.66669, 0.118046, 0.139006, 0.066511, 0.065977, 0.118134, 0.115274, 0.115487, 0.14086, 0.138028, 0.168271, 0.410322, 0.373204]"
CCC1(CC)Oc2cccc(N)c2N(C2CC[NH2+]CC2)C1=O,"[-0.310519, -0.154919, 0.177084, -0.154919, -0.310519, -0.258149, 0.193429, -0.266355, -0.07678, -0.26125, 0.248851, -0.669098, -0.067599, -0.167885, 0.127844, -0.227352, 0.005027, -0.193919, 0.005027, -0.227352, 0.442532, -0.58517, 0.104104, 0.104104, 0.104104, 0.087567, 0.087567, 0.087567, 0.087567, 0.104104, 0.104104, 0.104104, 0.134848, 0.111095, 0.128702, 0.34939, 0.34939, 0.068673, 0.112719, 0.112719, 0.105086, 0.105086, 0.371893, 0.371893, 0.105086, 0.105086, 0.112719, 0.112719]"
O=C([O-])c1cncnc1C=Cc1ccccc1Br,"[-0.820746, 0.708524, -0.780973, -0.174365, 0.156708, -0.452321, 0.277559, -0.434518, 0.302562, -0.178852, -0.064388, 0.048243, -0.116808, -0.097675, -0.078053, -0.142951, 0.069311, -0.124813, 0.106927, 0.095788, 0.120629, 0.089395, 0.12374, 0.115872, 0.12036, 0.130845]"
O=c1c(C2CCCC2)c(O)[nH]c2c(-c3cccs3)cnn12,"[-0.633826, 0.494455, -0.323879, 0.070441, -0.158518, -0.11166, -0.12406, -0.170365, 0.48757, -0.466179, -0.382728, 0.257345, -0.151125, 0.020554, -0.187059, -0.115564, -0.20449, 0.046439, 0.025997, -0.399296, -0.00536, 0.057993, 0.069328, 0.071775, 0.062726, 0.061092, 0.063409, 0.060366, 0.082378, 0.073744, 0.47876, 0.357801, 0.14187, 0.13417, 0.164819, 0.151077]"
CC1CCCC(C)N1C(=O)c1sc2ncccc2c1N,"[-0.389267, 0.178371, -0.18573, -0.116037, -0.18573, 0.178371, -0.389267, -0.205609, 0.535158, -0.686251, -0.286963, -0.008059, 0.174629, -0.431557, 0.110521, -0.157082, -0.051844, -0.064747, 0.250171, -0.632497, 0.115546, 0.115546, 0.115546, 0.051038, 0.084406, 0.084406, 0.075674, 0.075674, 0.084406, 0.084406, 0.051038, 0.115546, 0.115546, 0.115546, 0.100433, 0.127971, 0.139032, 0.35583, 0.35583]"
S(C1C(=O)N(c2cnn(C)c2)CCC1)Cc1c(C)onc1C,"[-0.183984, -0.112941, 0.510582, -0.613194, -0.124899, 0.088314, -0.092092, -0.436449, 0.254859, -0.263117, -0.203307, -0.034, -0.144798, -0.137805, -0.134069, -0.134556, 0.272648, -0.411738, -0.093215, -0.392084, 0.257086, -0.384725, 0.134533, 0.132599, 0.125679, 0.128145, 0.146138, 0.177465, 0.11107, 0.082389, 0.086099, 0.093123, 0.092612, 0.084878, 0.120257, 0.119833, 0.153857, 0.146403, 0.151009, 0.145423, 0.144348, 0.137625]"
O=C(OC)CC1N(C(C)C)C(N2CC[NH+](C)CC2)=[NH+]c2c1cccc2,"[-0.589368, 0.657599, -0.255269, -0.129344, -0.367416, 0.120283, -0.214288, 0.218548, -0.395018, -0.398554, 0.422994, -0.174953, -0.058257, -0.0647, 0.04358, -0.235688, -0.075882, -0.07076, -0.379836, 0.196468, -0.050869, -0.114547, -0.098983, -0.082306, -0.180047, 0.11095, 0.12081, 0.109429, 0.165793, 0.140546, 0.093791, 0.078395, 0.129164, 0.133973, 0.124646, 0.126386, 0.125344, 0.131666, 0.104589, 0.123756, 0.149499, 0.130584, 0.354483, 0.116875, 0.150655, 0.153818, 0.143243, 0.127374, 0.120251, 0.148285, 0.365586, 0.120081, 0.112304, 0.117564, 0.146776]"
Cc1cc(OC(C)C)c(F)c(C2(C)COCC[NH2+]2)c1,"[-0.369464, 0.187192, -0.286911, 0.168737, -0.279605, 0.296309, -0.404303, -0.404303, 0.128189, -0.134876, -0.081029, 0.2506, -0.425568, -0.033921, -0.306881, 0.026853, -0.035906, -0.258266, -0.246753, 0.120521, 0.120521, 0.120521, 0.138621, 0.047713, 0.122038, 0.122038, 0.122038, 0.122038, 0.122038, 0.122038, 0.141111, 0.141111, 0.141111, 0.098841, 0.098841, 0.092719, 0.092719, 0.127581, 0.127581, 0.363471, 0.363471, 0.141223]"
CCc1cccc(S(=O)(=O)Nc2cncnc2-n2cccn2)c1,"[-0.324886, -0.12074, 0.122334, -0.104279, -0.080696, -0.084213, -0.121924, 1.205, -0.596797, -0.596797, -0.534608, 0.141479, 0.066516, -0.405666, 0.257744, -0.441067, 0.233492, 0.120778, -0.050125, -0.217723, 0.033759, -0.405081, -0.13784, 0.105706, 0.105706, 0.105706, 0.089904, 0.089904, 0.125075, 0.12939, 0.13399, 0.338759, 0.122954, 0.104197, 0.155249, 0.156069, 0.139568, 0.13916]"
CCC(C)C(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl,"[-0.317322, -0.088015, -0.059253, -0.346697, 0.467411, -0.463289, -0.217544, 0.359698, -0.495452, 0.207832, -0.354497, 0.1044, -0.149104, 0.770219, -0.250642, -0.250642, -0.250642, -0.08541, 0.069846, -0.058073, 0.105365, 0.105365, 0.105365, 0.074346, 0.074346, 0.093355, 0.115471, 0.115471, 0.115471, 0.199911, 0.125745, 0.176968]"
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]"
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2C)c1OC(C)C,"[-0.408562, 0.300676, -0.408562, -0.267264, 0.035318, 0.166508, -0.46266, -0.12077, 0.033729, 0.059691, -0.259444, 0.677194, -0.641669, -0.138259, -0.008492, -0.173689, 0.0862, -0.367225, 0.082744, -0.298411, 0.288332, -0.4032, -0.4032, 0.119572, 0.119572, 0.119572, 0.047141, 0.119572, 0.119572, 0.119572, 0.433399, 0.134423, 0.129003, 0.078067, 0.115669, 0.115669, 0.115669, 0.027115, 0.119572, 0.119572, 0.119572, 0.119572, 0.119572, 0.119572]"
Cn1c(COC2CN(S(C)(=O)=O)CC2F)nc2ccccc12,"[-0.224258, -0.015277, 0.29813, -0.032572, -0.308435, 0.099728, -0.078084, -0.304283, 1.243181, -0.562329, -0.665147, -0.671954, -0.103754, 0.180446, -0.223434, -0.612476, 0.160308, -0.165608, -0.117977, -0.101736, -0.183954, 0.077859, 0.127906, 0.127906, 0.127906, 0.102904, 0.102904, 0.08626, 0.107773, 0.107773, 0.215284, 0.215284, 0.215284, 0.114872, 0.114872, 0.073406, 0.125096, 0.10811, 0.110043, 0.12804]"
O=C(c1ccc(I)o1)N1CCCCC1,"[-0.693029, 0.448622, 0.085293, -0.167789, -0.208541, 0.149573, -0.019375, -0.168067, -0.113668, -0.020525, -0.145671, -0.123406, -0.144013, -0.028189, 0.169951, 0.175684, 0.080746, 0.080746, 0.084684, 0.084684, 0.070714, 0.070714, 0.084684, 0.084684, 0.080746, 0.080746]"
NC1=Nc2nc3ccccc3n2C(c2cnc(N3CCCC3)nc2)N1,"[-0.684677, 0.646509, -0.747721, 0.498194, -0.688913, 0.173475, -0.178874, -0.122906, -0.117463, -0.18569, 0.102372, -0.209144, 0.267683, -0.154369, 0.142014, -0.510446, 0.482537, -0.129911, -0.007317, -0.130918, -0.130918, -0.007317, -0.510446, 0.142014, -0.479801, 0.401228, 0.401228, 0.123304, 0.105403, 0.107741, 0.123022, 0.087945, 0.108628, 0.067156, 0.067156, 0.081995, 0.081995, 0.081995, 0.081995, 0.067156, 0.067156, 0.108628, 0.378304]"
Cc1csc(C(C)CNC(=O)Nc2cscc2C)n1,"[-0.391012, 0.291853, -0.301866, 0.051194, 0.189829, 0.001226, -0.359093, 0.006958, -0.464829, 0.697805, -0.685749, -0.441225, 0.184396, -0.337643, 0.061809, -0.267256, 0.067995, -0.355944, -0.494803, 0.130583, 0.130583, 0.130583, 0.183326, 0.094097, 0.119228, 0.119228, 0.119228, 0.066461, 0.066461, 0.346087, 0.345841, 0.157307, 0.164089, 0.124419, 0.124419, 0.124419]"
CC(c1ccccc1)[NH+]1CNc2c(c(=O)nc3n2CC(C)(C)S3)C1,"[-0.38694, 0.114479, 0.025357, -0.143032, -0.089406, -0.098646, -0.089406, -0.143032, -0.076354, 0.107216, -0.379491, 0.33826, -0.279623, 0.579143, -0.708976, -0.608331, 0.338661, -0.098639, -0.097707, 0.24448, -0.403433, -0.403433, -0.085612, -0.02035, 0.134458, 0.134458, 0.134458, 0.119993, 0.125037, 0.109275, 0.11054, 0.109275, 0.125037, 0.329822, 0.128343, 0.128343, 0.364361, 0.134546, 0.134546, 0.130233, 0.130233, 0.130233, 0.130233, 0.130233, 0.130233, 0.130464, 0.130464]"
O=C(NN)c1nc[nH]c1N=NN(C1CCCCC1)C,"[-0.688482, 0.513569, -0.247127, -0.575384, -0.075749, -0.508928, 0.185245, -0.313575, 0.268058, -0.381588, -0.018775, 0.136419, 0.081869, -0.17993, -0.11788, -0.128091, -0.114598, -0.187181, -0.270092, 0.302136, 0.304739, 0.304831, 0.134656, 0.374632, 0.062583, 0.088027, 0.082838, 0.073799, 0.071697, 0.070945, 0.065871, 0.07354, 0.071187, 0.085666, 0.071921, 0.117969, 0.131303, 0.13388]"
CC(Sc1nnc(-c2ccccn2)n1N)C(=O)OC(C)(C)C,"[-0.335307, -0.083424, -0.050257, 0.160075, -0.367307, -0.335639, 0.158169, 0.172427, -0.14894, -0.025226, -0.140775, 0.105225, -0.357671, 0.147349, -0.529498, 0.618095, -0.587615, -0.332123, 0.452147, -0.427585, -0.427585, -0.427585, 0.127928, 0.127928, 0.127928, 0.101862, 0.129185, 0.130614, 0.13279, 0.098952, 0.326652, 0.326652, 0.12584, 0.12584, 0.12584, 0.12584, 0.12584, 0.12584, 0.12584, 0.12584, 0.12584]"
CC(C)(C)OC(=O)N1CCC2(CCCC2O)CC1,"[-0.431156, 0.452389, -0.431156, -0.431156, -0.351511, 0.690904, -0.69236, -0.23636, -0.007895, -0.196458, 0.075594, -0.183077, -0.11231, -0.20783, 0.22343, -0.650308, -0.196458, -0.007895, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.072827, 0.072827, 0.089319, 0.089319, 0.077089, 0.077089, 0.067751, 0.067751, 0.082102, 0.082102, 0.041188, 0.424938, 0.089319, 0.089319, 0.072827, 0.072827]"
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]"
CC(C)C(C#N)NC(=O)C#Cc1ccc2c(c1)OCO2,"[-0.371667, 0.083784, -0.371667, 0.088496, 0.317968, -0.50238, -0.418525, 0.650917, -0.667962, -0.270184, 0.010443, 0.091667, -0.123259, -0.198772, 0.178473, 0.160196, -0.230562, -0.266319, 0.225285, -0.260478, 0.116313, 0.116313, 0.116313, 0.074703, 0.116313, 0.116313, 0.116313, 0.126315, 0.351255, 0.126295, 0.154066, 0.160614, 0.091708, 0.091708]"
CC(C)(C)Oc1ccc(C#N)c(C(C)(C)[NH3+])c1F,"[-0.435811, 0.440776, -0.435811, -0.435811, -0.277806, 0.207895, -0.210125, -0.082073, -0.028762, 0.29609, -0.505307, -0.102296, 0.3817, -0.434914, -0.434914, -0.51171, 0.145289, -0.117639, 0.130552, 0.130552, 0.130552, 0.130552, 0.130552, 0.130552, 0.130552, 0.130552, 0.130552, 0.162273, 0.147283, 0.143159, 0.143159, 0.143159, 0.143159, 0.143159, 0.143159, 0.399248, 0.399248, 0.399248]"
CN(CC[NH3+])S(=O)(=O)C=Cc1ccc(Cl)cc1,"[-0.218671, -0.281256, -0.064019, 0.025281, -0.433851, 1.195461, -0.658676, -0.658676, -0.343016, 0.014486, 0.073888, -0.104424, -0.161958, 0.166653, -0.138152, -0.161958, -0.104424, 0.116712, 0.116712, 0.116712, 0.107089, 0.107089, 0.098568, 0.098568, 0.398956, 0.398956, 0.398956, 0.200218, 0.138187, 0.134341, 0.143954, 0.143954, 0.134341]"
CCC1NC(C)=C(C(=O)NCC2C=c3ccc(F)cc3=NC2=O)O1,"[-0.318376, -0.176732, 0.350076, -0.477599, 0.24465, -0.386449, -0.096359, 0.50154, -0.668486, -0.385584, 0.03501, -0.149891, 0.03278, -0.035765, -0.053956, -0.236168, 0.380549, -0.142283, -0.350834, 0.354141, -0.624922, 0.601494, -0.669858, -0.310634, 0.103558, 0.103558, 0.103558, 0.094128, 0.094128, 0.029423, 0.34548, 0.13528, 0.13528, 0.13528, 0.331173, 0.094251, 0.094251, 0.174704, 0.127112, 0.141567, 0.1674, 0.173526]"
N#Cc1ccc(Nc2nccc3n[nH]c(=O)n23)cc1,"[-0.54299, 0.329105, 0.007891, -0.087232, -0.184648, 0.269497, -0.378724, 0.530372, -0.469183, 0.129429, -0.284991, 0.335747, -0.406992, -0.239609, 0.622451, -0.650203, -0.269272, -0.187163, -0.08442, 0.139723, 0.135242, 0.329836, 0.113394, 0.167906, 0.399868, 0.135242, 0.139723]"
Cc1c(OCc2ccccc2)cn2ncnc(Cl)c12,"[-0.337618, -0.026621, 0.154824, -0.215249, 0.026195, 0.067758, -0.154613, -0.092778, -0.113769, -0.092778, -0.154613, -0.231036, 0.241486, -0.34985, 0.216344, -0.488694, 0.289995, -0.063396, -0.060479, 0.120695, 0.120695, 0.120695, 0.087895, 0.087895, 0.113527, 0.107273, 0.107234, 0.107273, 0.113527, 0.1755, 0.122682]"
COC(=O)C1=C(C)C(S(=O)(=O)c2ccccc2)CCC1,"[-0.129202, -0.255823, 0.624405, -0.603448, -0.130606, 0.127698, -0.390122, -0.180587, 1.096369, -0.661589, -0.661589, -0.121031, -0.080366, -0.085521, -0.057436, -0.085521, -0.080366, -0.148828, -0.111031, -0.141239, 0.115415, 0.115415, 0.115415, 0.128577, 0.128577, 0.128577, 0.156233, 0.13027, 0.126138, 0.122029, 0.126138, 0.13027, 0.090149, 0.090149, 0.089681, 0.089681, 0.09656, 0.09656]"
Clc1c(N)cc(OC)c(C(=O)NC2C3SCC[NH+](C3)CC2)c1,"[-0.13665, -0.008323, 0.290575, -0.648565, -0.367622, 0.266756, -0.224218, -0.132539, -0.216603, 0.588365, -0.682848, -0.435368, 0.144938, -0.057834, -0.163964, -0.167606, -0.031923, -0.004852, -0.065814, -0.037642, -0.21291, -0.137369, 0.3748, 0.349049, 0.152466, 0.114537, 0.10619, 0.106958, 0.341505, 0.069756, 0.106924, 0.151457, 0.107712, 0.128772, 0.118036, 0.352433, 0.138109, 0.133808, 0.11633, 0.122816, 0.098085, 0.124731, 0.127539]"
COc1ccc(Nc2c3cn[nH]c3nc3c(=O)[nH][nH]c(=O)c23)cc1,"[-0.131065, -0.244542, 0.26368, -0.21622, -0.14386, 0.18048, -0.327089, 0.298975, -0.183813, -0.001278, -0.317164, -0.157294, 0.338274, -0.505359, 0.15135, 0.478764, -0.702037, -0.230692, -0.258554, 0.515955, -0.655449, -0.250543, -0.14386, -0.21622, 0.107788, 0.107788, 0.107788, 0.135681, 0.134838, 0.325156, 0.11274, 0.37939, 0.399371, 0.376497, 0.134838, 0.135681]"
O=C1C2=C(NC(Nc3oc4c(n3)cccc4)=[NH+]C23CCC3)CCC1,"[-0.550842, 0.487757, -0.262253, 0.294456, -0.393692, 0.598435, -0.439596, 0.566997, -0.238046, 0.177153, 0.14556, -0.548125, -0.153784, -0.10094, -0.090036, -0.191624, -0.397776, 0.301195, -0.218528, -0.119707, -0.224033, -0.215746, -0.097277, -0.266574, 0.353982, 0.425201, 0.135075, 0.113292, 0.117388, 0.157833, 0.392997, 0.099494, 0.105368, 0.077061, 0.07666, 0.106914, 0.100289, 0.133577, 0.126445, 0.082941, 0.091116, 0.115427, 0.125969]"
COC1=CC(=O)OC1(O)C(=O)CCc1ccccc1,"[-0.140552, -0.12863, 0.237972, -0.456179, 0.676482, -0.605353, -0.398181, 0.319596, -0.593091, 0.438029, -0.475445, -0.260963, -0.153928, 0.107057, -0.159937, -0.098318, -0.117989, -0.098318, -0.159937, 0.127837, 0.127837, 0.127837, 0.220597, 0.476771, 0.133552, 0.133552, 0.088878, 0.088878, 0.111997, 0.105906, 0.106135, 0.105906, 0.111997]"
O=C1O[C@@H]2[C@H](O[C@H](c3ccccc3)[C@H]2O)[C@@H](OCC)C1,"[-0.634367, 0.68305, -0.320188, 0.084829, 0.061819, -0.349252, 0.108838, 0.033561, -0.146066, -0.093451, -0.112017, -0.091826, -0.142984, 0.158782, -0.626701, 0.161717, -0.33961, 0.117129, -0.365617, -0.373473, 0.101264, 0.072598, 0.082379, 0.106585, 0.108175, 0.106648, 0.108175, 0.106585, 0.076302, 0.448584, 0.07883, 0.054706, 0.054706, 0.114205, 0.114205, 0.114205, 0.168839, 0.168839]"
Nc1ccc(-c2c(Cl)ccc3cnccc23)cc1,"[-0.72897, 0.298597, -0.227636, -0.123894, 0.021651, -0.0365, 0.119719, -0.123999, -0.15218, -0.10552, 0.011058, 0.082542, -0.430489, 0.085017, -0.174688, 0.073247, -0.123894, -0.227636, 0.352734, 0.352734, 0.125459, 0.110922, 0.140827, 0.12593, 0.102052, 0.094808, 0.121732, 0.110922, 0.125459]"
Cn1c(-c2ccccc2)cnc1NCc1ccc(F)cc1F,"[-0.210119, -0.04904, 0.033886, 0.048566, -0.140347, -0.092522, -0.10575, -0.092522, -0.140347, -0.113728, -0.625939, 0.422786, -0.451479, 0.015751, -0.071619, -0.076074, -0.257662, 0.328469, -0.162645, -0.369275, 0.284272, -0.149523, 0.122164, 0.122164, 0.122164, 0.111561, 0.108229, 0.107331, 0.108229, 0.111561, 0.129065, 0.318009, 0.073453, 0.073453, 0.129697, 0.147795, 0.189986]"
Cc1ccc(S(=O)(=O)N(C)CC(C)C)c2c1NCCC2,"[-0.368715, 0.096829, -0.15462, -0.118968, -0.174909, 1.153391, -0.647958, -0.647958, -0.28072, -0.214583, -0.050372, 0.112915, -0.36922, -0.36922, 0.032133, 0.122678, -0.42122, 0.022712, -0.156188, -0.162615, 0.123354, 0.123354, 0.123354, 0.125002, 0.117459, 0.116094, 0.116094, 0.116094, 0.080044, 0.080044, 0.050136, 0.105637, 0.105637, 0.105637, 0.105637, 0.105637, 0.105637, 0.303719, 0.068057, 0.068057, 0.086324, 0.086324, 0.089636, 0.089636]"
CC1(C)CC(c2c(N)n(-c3ccccc3)[nH]c2=O)CCO1,"[-0.431003, 0.391127, -0.431003, -0.256093, 0.085015, -0.314878, 0.34844, -0.635639, -0.133328, 0.162914, -0.167537, -0.084679, -0.104298, -0.084679, -0.167537, -0.418227, 0.512623, -0.702867, -0.201045, 0.083058, -0.39664, 0.120664, 0.120664, 0.120664, 0.120664, 0.120664, 0.120664, 0.090744, 0.090744, 0.065261, 0.381671, 0.381671, 0.125304, 0.113025, 0.110116, 0.113025, 0.125304, 0.352123, 0.083118, 0.083118, 0.053534, 0.053534]"
OCC1(CO)C[NH2+]C2(CC[NH+](Cc3ccccc3)CC2)OC1,"[-0.611962, 0.067978, -0.00142, 0.067978, -0.611962, -0.067794, -0.271813, 0.402481, -0.290128, -0.023734, -0.013775, -0.101126, 0.063198, -0.148377, -0.092262, -0.095099, -0.092262, -0.148377, -0.023734, -0.290128, -0.32323, 0.006665, 0.434721, 0.070551, 0.070551, 0.070551, 0.070551, 0.434721, 0.133697, 0.133697, 0.373036, 0.373036, 0.148547, 0.148547, 0.12417, 0.12417, 0.317373, 0.135226, 0.135226, 0.125627, 0.109934, 0.110227, 0.109934, 0.125627, 0.12417, 0.12417, 0.148547, 0.148547, 0.086865, 0.086865]"
CC(C)CC(C(=O)[O-])n1c(=O)[nH]c2ccccc2c1=O,"[-0.360704, 0.127156, -0.360704, -0.197969, 0.010627, 0.676729, -0.80088, -0.798679, -0.255902, 0.668361, -0.655283, -0.43872, 0.254899, -0.202256, -0.044158, -0.128051, -0.071541, -0.164808, 0.529396, -0.608955, 0.101341, 0.101341, 0.101341, 0.042869, 0.101341, 0.101341, 0.101341, 0.086167, 0.086167, 0.094999, 0.403881, 0.144576, 0.11923, 0.118735, 0.116771]"
Cc1cc(=O)n(C)cc1NC(=O)NC1C2CCc3ccccc3C12,"[-0.371452, 0.163222, -0.350853, 0.496822, -0.738019, 0.011141, -0.226874, -0.056709, 0.089548, -0.452053, 0.701338, -0.711686, -0.480413, 0.105851, -0.11212, -0.124511, -0.155478, 0.057402, -0.163863, -0.119903, -0.114938, -0.164609, 0.050989, -0.154214, 0.135083, 0.135083, 0.135083, 0.150015, 0.126355, 0.126355, 0.126355, 0.140405, 0.356518, 0.347509, 0.088433, 0.097967, 0.075495, 0.075495, 0.084642, 0.084642, 0.104772, 0.102946, 0.101726, 0.113501, 0.113001]"
CCC1(CC)Nc2cc(C)ccc2N(C(C)(C)C(=O)[O-])C1=O,"[-0.323906, -0.133528, 0.144062, -0.146052, -0.319302, -0.493138, 0.163937, -0.267954, 0.161967, -0.373217, -0.197204, -0.161435, 0.07744, -0.195839, 0.199879, -0.394717, -0.393252, 0.661644, -0.821155, -0.812522, 0.463617, -0.575605, 0.112469, 0.105296, 0.111236, 0.078752, 0.076844, 0.089999, 0.081459, 0.103095, 0.10708, 0.104872, 0.311326, 0.134522, 0.116144, 0.117641, 0.115583, 0.110529, 0.118948, 0.124009, 0.133451, 0.123755, 0.120005, 0.122486, 0.116777]"
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3[NH3+])ccc12,"[-0.389075, 0.251584, -0.379379, 0.642152, -0.669831, -0.265026, 0.280886, -0.332576, 0.315806, -0.283136, 0.289438, -0.341626, 0.089053, 0.064335, -0.575206, 0.118406, -0.630324, 0.144129, -0.606148, 0.037605, -0.434013, -0.23594, -0.067144, -0.116878, 0.142395, 0.142395, 0.142395, 0.166652, 0.176501, 0.090081, 0.072335, 0.07572, 0.07572, 0.457443, 0.059271, 0.393611, 0.074364, 0.435927, 0.126487, 0.396476, 0.396476, 0.396476, 0.142407, 0.129773]"
O=C([O-])C1(c2cccc(Cl)c2)CCCNC1=O,"[-0.804262, 0.70029, -0.805906, -0.140638, 0.112317, -0.156092, -0.062736, -0.174698, 0.16543, -0.155908, -0.21155, -0.148313, -0.148439, 0.034872, -0.400887, 0.566351, -0.715636, 0.109129, 0.115395, 0.133908, 0.135178, 0.091154, 0.091154, 0.080969, 0.080969, 0.068542, 0.068542, 0.370867]"
[NH3+]CCS(=O)(=O)N1CCc2cc(Cl)cc(Br)c21,"[-0.426404, 0.079441, -0.373782, 1.201557, -0.620235, -0.620235, -0.297599, 0.000617, -0.173202, 0.079943, -0.209893, 0.158829, -0.135998, -0.215851, 0.034024, -0.073238, 0.095222, 0.398669, 0.398669, 0.398669, 0.111824, 0.111824, 0.184175, 0.184175, 0.090158, 0.090158, 0.112381, 0.112381, 0.150762, 0.152955]"
CCS(=O)(=O)NC(C)CC(C)(C)c1ccccc1,"[-0.298499, -0.274627, 1.256569, -0.677279, -0.677279, -0.602765, 0.242409, -0.396, -0.235829, 0.193868, -0.385375, -0.385375, 0.050084, -0.151312, -0.100694, -0.118268, -0.100694, -0.151312, 0.120004, 0.120004, 0.120004, 0.161032, 0.161032, 0.362405, 0.035016, 0.113974, 0.113974, 0.113974, 0.094225, 0.094225, 0.112442, 0.112442, 0.112442, 0.112442, 0.112442, 0.112442, 0.107462, 0.103956, 0.105016, 0.103956, 0.107462]"
Cc1ccoc1C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br,"[-0.360472, 0.150914, -0.274972, 0.086144, -0.155955, -0.020498, 0.400749, -0.55688, -0.078789, -0.197031, 0.154986, -0.422213, 0.694766, -0.738127, -0.431846, 0.171538, -0.232018, 0.072096, -0.118008, 0.132161, 0.132161, 0.132161, 0.173539, 0.15264, 0.157843, 0.398879, 0.412869, 0.163362]"
COC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(=O)CCC12,"[-0.125661, -0.264989, 0.229248, -0.316808, -0.114639, -0.024157, 0.027665, -0.234292, -0.195338, 0.061052, -0.362389, -0.061245, -0.031502, -0.153634, -0.165592, 0.035005, -0.36501, 0.505091, -0.581676, -0.27963, -0.153768, -0.039348, 0.101146, 0.101146, 0.101146, 0.120523, 0.085983, 0.085983, 0.100186, 0.100186, 0.082823, 0.082823, 0.050495, 0.10266, 0.10266, 0.10266, 0.065827, 0.056004, 0.077372, 0.077372, 0.078053, 0.078053, 0.121944, 0.121944, 0.121944, 0.130598, 0.130598, 0.083664, 0.083664, 0.064155]"
ClC(Cl)(Cl)c1nnc(-c2ccccc2)o1,"[-0.073067, 0.226778, -0.073067, -0.073067, 0.262751, -0.27198, -0.320935, 0.376452, -0.021428, -0.094094, -0.093748, -0.067445, -0.093748, -0.094094, -0.193324, 0.121436, 0.121854, 0.117436, 0.121854, 0.121436]"
O=C1OC2(C(c3ccccc3)=C1c1ccc(CO)cc1)C=CC(=O)C=C2,"[-0.574652, 0.604605, -0.330811, 0.24536, 0.017318, 0.057373, -0.130599, -0.083978, -0.094591, -0.083978, -0.130599, -0.136606, 0.077405, -0.124021, -0.145161, 0.075771, 0.086571, -0.614974, -0.145161, -0.124021, -0.085248, -0.217585, 0.509344, -0.572917, -0.217585, -0.085248, 0.117172, 0.11077, 0.111534, 0.11077, 0.117172, 0.112112, 0.112694, 0.064904, 0.064904, 0.440434, 0.112694, 0.112112, 0.161466, 0.156893, 0.156893, 0.161466]"
CCCc1c(C(=O)[O-])sc2nc(C)c(C(C)=O)n12,"[-0.326667, -0.064387, -0.189957, 0.174223, -0.22764, 0.727489, -0.786481, -0.808647, 0.068362, 0.238109, -0.569099, 0.24421, -0.384971, -0.123917, 0.559533, -0.50272, -0.544843, -0.051381, 0.103723, 0.103723, 0.103723, 0.070091, 0.070091, 0.106063, 0.106063, 0.133944, 0.133944, 0.133944, 0.167825, 0.167825, 0.167825]"
Br[C@]12Nc3c(cc(OC)cc3)C(=O)[C@@H]1NC(=O)NC2=O,"[-0.267287, 0.152548, -0.373306, 0.218373, -0.136061, -0.189733, 0.241128, -0.242684, -0.134557, -0.176457, -0.162489, 0.430736, -0.49191, -0.01707, -0.446827, 0.730133, -0.699693, -0.484621, 0.546599, -0.550087, 0.35619, 0.13507, 0.107396, 0.107396, 0.107396, 0.142798, 0.150609, 0.168664, 0.370072, 0.407672]"
O=C([O-])Cn1c(-c2ccc(Br)s2)csc1=O,"[-0.780969, 0.711998, -0.835791, -0.181246, -0.093052, 0.136851, -0.022503, -0.130553, -0.157588, 0.005221, -0.05933, 0.074138, -0.275214, 0.009917, 0.442736, -0.605132, 0.127705, 0.127705, 0.153638, 0.154095, 0.197374]"
Cn1c2sc3c(c2c(=O)n2nnnc12)CC(C)(C)OC3,"[-0.228735, 0.004309, 0.102054, 0.098479, -0.072512, 0.078097, -0.213593, 0.528965, -0.544938, -0.052021, -0.16416, -0.065107, -0.391848, 0.357478, -0.255266, 0.386495, -0.431808, -0.431808, -0.363898, 0.053057, 0.147337, 0.147337, 0.147337, 0.115427, 0.115427, 0.126249, 0.126249, 0.126249, 0.126249, 0.126249, 0.126249, 0.088201, 0.088201]"
CCOC(=O)C(C)(C)c1cncc(Br)c1,"[-0.364937, 0.120913, -0.260767, 0.592167, -0.616808, 0.071531, -0.378044, -0.380031, 0.034975, 0.049017, -0.378113, 0.046921, 0.075851, -0.113342, -0.13358, 0.117824, 0.121405, 0.117957, 0.070889, 0.072115, 0.123948, 0.132519, 0.12941, 0.123406, 0.126722, 0.124005, 0.106184, 0.115461, 0.152404]"
CC(C)(C)OC(=O)N1CC2CCCC(CO)(C1)C2F,"[-0.431018, 0.454046, -0.431018, -0.431018, -0.349252, 0.694454, -0.687467, -0.244331, -0.051429, -0.040729, -0.154704, -0.120496, -0.185244, 0.02496, 0.074597, -0.612687, -0.072201, 0.170144, -0.199437, 0.124115, 0.124115, 0.124115, 0.124115, 0.124115, 0.124115, 0.124115, 0.124115, 0.124115, 0.083552, 0.083552, 0.080682, 0.079758, 0.079758, 0.07078, 0.07078, 0.080448, 0.080448, 0.056165, 0.056165, 0.435007, 0.083812, 0.083812, 0.051076]"
S(=O)(=O)(N1[C@H](CCO)C(C(c2ccccc2)=C)=CC1)C(C)(C)C,"[1.11732, -0.644908, -0.644908, -0.331097, 0.110574, -0.218945, 0.138732, -0.646382, -0.00064, 0.087302, 0.061507, -0.145795, -0.095437, -0.106287, -0.095437, -0.145795, -0.356217, -0.166371, 0.001583, 0.146258, -0.387831, -0.387831, -0.387831, 0.068455, 0.091666, 0.091666, 0.044512, 0.044512, 0.439344, 0.105266, 0.108844, 0.106591, 0.108844, 0.105266, 0.143188, 0.143188, 0.139985, 0.087929, 0.087929, 0.13125, 0.13125, 0.13125, 0.13125, 0.13125, 0.13125, 0.13125, 0.13125, 0.13125]"
CC1CC(O)c2cc(S(N)(=O)=O)sc2S1(=O)=O,"[-0.343974, -0.073824, -0.242098, 0.234159, -0.622911, 0.06246, -0.108202, -0.19974, 1.291017, -0.826206, -0.639951, -0.639951, 0.226774, -0.232954, 1.130781, -0.657571, -0.657571, 0.132548, 0.132548, 0.132548, 0.154776, 0.124727, 0.124727, 0.06333, 0.445508, 0.163751, 0.41265, 0.41265]"
CNC(=O)c1cncc(OC2CC2)c1C(F)(F)F,"[-0.159422, -0.346304, 0.531974, -0.668028, -0.050793, 0.052356, -0.339121, -0.00136, 0.236628, -0.236814, 0.156862, -0.258293, -0.271461, -0.208686, 0.779196, -0.251992, -0.246557, -0.239459, 0.11849, 0.104369, 0.100193, 0.359344, 0.114317, 0.120206, 0.085384, 0.135358, 0.122394, 0.135166, 0.126055]"
CSc1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N,"[-0.346044, -0.04876, 0.171023, -0.299351, 0.328764, -0.019635, -0.076281, -0.155462, 0.172785, -0.128882, -0.153153, -0.082109, -0.218048, 0.608747, -0.599648, -0.202864, 0.331201, -0.487412, 0.151215, 0.151215, 0.151215, 0.184851, 0.137465, 0.145851, 0.145851, 0.137465]"
Cc1nc(C2CC2)nc(NC2CCc3nnc(C)n3C2)c1F,"[-0.392123, 0.26441, -0.550405, 0.432288, -0.113122, -0.220088, -0.220088, -0.557844, 0.332617, -0.37704, 0.139626, -0.171057, -0.203574, 0.310419, -0.438918, -0.450635, 0.354702, -0.424435, -0.073981, -0.088077, 0.026343, -0.11415, 0.137002, 0.137002, 0.137002, 0.110724, 0.114439, 0.114439, 0.114439, 0.114439, 0.343302, 0.078627, 0.104395, 0.104395, 0.12333, 0.12333, 0.154685, 0.154685, 0.154685, 0.107105, 0.107105]"
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]"
COc1ccc(Br)cc1S(=O)Cc1ncc(C)o1,"[-0.132242, -0.207522, 0.246037, -0.203987, -0.093902, 0.088374, -0.138388, -0.126255, -0.151062, 0.620187, -0.690147, -0.377883, 0.42265, -0.496853, -0.125854, 0.275002, -0.412381, -0.231337, 0.114366, 0.114366, 0.114366, 0.148174, 0.14012, 0.134285, 0.187334, 0.187334, 0.156947, 0.14609, 0.14609, 0.14609]"
COC(=O)C1C[NH+](C)C(C(=O)OC(C)(C)C)C1=O,"[-0.133005, -0.240252, 0.639428, -0.579744, -0.283342, -0.049239, 0.05797, -0.253756, -0.181441, 0.614841, -0.533041, -0.320991, 0.452319, -0.434949, -0.434949, -0.434949, 0.497299, -0.431553, 0.118704, 0.118704, 0.118704, 0.195217, 0.150383, 0.150383, 0.361281, 0.150974, 0.150974, 0.150974, 0.211512, 0.130171, 0.130171, 0.130171, 0.130171, 0.130171, 0.130171, 0.130171, 0.130171, 0.130171]"
C#CC(c1ccccc1)(c1ccccc1)n1ccnc1,"[-0.312761, -0.054948, 0.179618, 0.022489, -0.128167, -0.088388, -0.098141, -0.088388, -0.128167, 0.022489, -0.128167, -0.088388, -0.098141, -0.088388, -0.128167, -0.018387, -0.108363, -0.035081, -0.527336, 0.113731, 0.276709, 0.108881, 0.111202, 0.109468, 0.111202, 0.108881, 0.108881, 0.111202, 0.109468, 0.111202, 0.108881, 0.142168, 0.12911, 0.133798]"
O=C(NN=C1C=C2[C@@](C)(c3c(cc(OC)cc3)CC2)CC1)N,"[-0.769543, 0.74605, -0.308461, -0.33724, 0.246924, -0.280883, 0.10467, 0.117325, -0.37672, -0.031705, 0.089324, -0.285605, 0.260411, -0.257062, -0.127108, -0.256456, -0.113188, -0.162769, -0.160091, -0.166481, -0.194273, -0.763699, 0.332357, 0.114758, 0.116482, 0.111507, 0.116009, 0.12815, 0.100494, 0.112054, 0.101192, 0.127361, 0.109361, 0.08709, 0.093803, 0.093899, 0.09296, 0.088073, 0.082298, 0.10681, 0.117489, 0.398867, 0.395568]"
Cc1ccc2c(c1C)N=C(Cl)N(C)S2(=O)=O,"[-0.379801, 0.139245, -0.15951, -0.073503, -0.224642, 0.214058, 0.04245, -0.35942, -0.513055, 0.41266, -0.089541, -0.221283, -0.208516, 1.187035, -0.597223, -0.597223, 0.128651, 0.128651, 0.128651, 0.129283, 0.134369, 0.122911, 0.122911, 0.122911, 0.136643, 0.136643, 0.136643]"
o1c(-c2occc2)nc(C[NH2+]C2(C#C)CCCCC2)c1,"[-0.164133, 0.331954, 0.086474, -0.148047, 0.047307, -0.198099, -0.17782, -0.488078, 0.125243, -0.050669, -0.264784, 0.284655, -0.063163, -0.303789, -0.213784, -0.117185, -0.129676, -0.116309, -0.213459, -0.038294, 0.147053, 0.158835, 0.164474, 0.138369, 0.129013, 0.366843, 0.356756, 0.278993, 0.107214, 0.112651, 0.083776, 0.073159, 0.072393, 0.07459, 0.081666, 0.071367, 0.106927, 0.114525, 0.173055]"
COc1cc(C)c(N2CC([NH3+])CC2=O)c(OC)c1,"[-0.128036, -0.235615, 0.30238, -0.33677, 0.144381, -0.366753, -0.051777, -0.152367, -0.1103, 0.200605, -0.471942, -0.353154, 0.557586, -0.667446, 0.217631, -0.20808, -0.130972, -0.37559, 0.107416, 0.107416, 0.107416, 0.132255, 0.125787, 0.125787, 0.125787, 0.113013, 0.113013, 0.110999, 0.392607, 0.392607, 0.392607, 0.166903, 0.166903, 0.111652, 0.111652, 0.111652, 0.150748]"
CC=CCn1c(C(=O)N2CCCCC2)cc2ccsc12,"[-0.327607, -0.039512, -0.178182, -0.008483, -0.012983, -0.018317, 0.463873, -0.676609, -0.142514, -0.023728, -0.144779, -0.122735, -0.145522, -0.011076, -0.25361, -0.005716, -0.147181, -0.208737, 0.0194, 0.026196, 0.113171, 0.114585, 0.118285, 0.090686, 0.094782, 0.101663, 0.096233, 0.080586, 0.07191, 0.088402, 0.078902, 0.069467, 0.070037, 0.078666, 0.087519, 0.079137, 0.07444, 0.148852, 0.139484, 0.161014]"
CCOC(=O)c1cncc(N2CCc3ccccc32)c1,"[-0.361644, 0.122179, -0.277514, 0.6104, -0.6159, -0.100167, 0.076159, -0.386706, 0.03693, 0.14186, -0.16768, -0.012127, -0.174741, 0.03391, -0.145149, -0.130629, -0.099705, -0.19094, 0.118402, -0.128312, 0.118639, 0.118639, 0.118639, 0.073718, 0.073718, 0.102494, 0.100955, 0.077444, 0.077444, 0.10009, 0.10009, 0.114419, 0.10452, 0.110277, 0.121446, 0.138844]"
Cc1nc(CC(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)cs1,"[-0.401736, 0.280235, -0.495628, 0.258609, -0.34934, 0.586248, -0.523186, 0.048821, -0.00542, -0.14338, 0.481792, -0.56674, -0.135271, -0.23033, 0.265213, -0.17005, -0.183579, -0.214328, 0.303404, -0.520139, 0.062674, -0.357165, -0.279056, 0.041978, 0.147071, 0.147071, 0.147071, 0.18009, 0.18009, 0.175784, 0.157627, 0.15504, 0.157191, 0.464371, 0.146517, 0.188454]"
S1[C@@]2(c3ccccc3)N(C(=O)c3c2cc(N)cc3)CC1,"[-0.193655, 0.15331, 0.030632, -0.13475, -0.092423, -0.106278, -0.09244, -0.141974, -0.240004, 0.515707, -0.654889, -0.174978, 0.044266, -0.272591, 0.349547, -0.656629, -0.247636, -0.049915, 0.005953, -0.144627, 0.108692, 0.108745, 0.107666, 0.11207, 0.11285, 0.141467, 0.372035, 0.381936, 0.13302, 0.112712, 0.101162, 0.083044, 0.110061, 0.117915]"
COC(=O)C(c1ccc(OC)cc1OC)C(C)C,"[-0.125654, -0.261371, 0.621919, -0.600398, -0.181515, -0.058199, -0.093112, -0.287627, 0.292159, -0.250569, -0.126334, -0.374614, 0.239101, -0.204772, -0.126743, 0.120175, -0.358368, -0.367298, 0.118974, 0.10741, 0.106348, 0.10762, 0.10872, 0.128225, 0.102153, 0.112351, 0.101821, 0.143508, 0.100348, 0.103689, 0.111703, 0.047031, 0.107973, 0.105553, 0.103695, 0.107297, 0.114594, 0.10421]"
Cn1c(=O)c(C#N)nn(-c2ccccc2Cl)c1=O,"[-0.204053, -0.157443, 0.488237, -0.533563, 0.01067, 0.296419, -0.41929, -0.106969, 0.01495, 0.0756, -0.138716, -0.082143, -0.063046, -0.145953, 0.085917, -0.088093, 0.560574, -0.549389, 0.13998, 0.13998, 0.13998, 0.141379, 0.12541, 0.126006, 0.143558]"
Cc1cc(C)c(C)c(C2(C(=O)N3CC[NH2+]CC3)CC2)c1C,"[-0.363093, 0.097651, -0.237521, 0.097651, -0.363093, 0.03976, -0.371337, -0.068345, 0.000645, 0.481324, -0.67373, -0.147673, -0.05954, -0.028348, -0.199174, -0.028348, -0.05954, -0.222837, -0.222837, 0.03976, -0.371337, 0.115947, 0.115947, 0.115947, 0.107612, 0.115947, 0.115947, 0.115947, 0.118499, 0.118499, 0.118499, 0.097962, 0.097962, 0.121473, 0.121473, 0.381298, 0.381298, 0.121473, 0.121473, 0.097962, 0.097962, 0.126335, 0.126335, 0.126335, 0.126335, 0.118499, 0.118499, 0.118499]"
CC(O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1,"[-0.40813, 0.231879, -0.616972, 0.298559, -0.403529, -0.41915, -0.433333, 0.583171, -0.723623, -0.005686, -0.132759, -0.05762, -0.197508, 0.262581, -0.248759, 0.293349, -0.219459, -0.069884, -0.006014, 0.330551, -0.547342, -0.074198, -0.207075, -0.22979, 0.122532, 0.122532, 0.122532, 0.035867, 0.437845, 0.119999, 0.119999, 0.119999, 0.119999, 0.119999, 0.119999, 0.313832, 0.126728, 0.122029, 0.143543, 0.148365, 0.139292, 0.139292, 0.148365, 0.157991]"
CN(C)c1ncnc2ncn(C3OC(CO)C(O)C3O)c12,"[-0.226981, -0.100739, -0.226981, 0.318957, -0.488455, 0.281739, -0.533458, 0.348548, -0.568944, 0.218282, -0.072303, 0.213872, -0.341952, 0.1197, 0.060684, -0.618077, 0.1197, -0.636916, 0.151168, -0.577192, -0.073146, 0.109159, 0.109159, 0.109159, 0.109159, 0.109159, 0.109159, 0.09102, 0.137124, 0.078693, 0.068538, 0.06327, 0.06327, 0.439476, 0.068538, 0.440422, 0.079769, 0.447421]"
CC1=NN(c2ccc(Br)cc2)C(=O)C1,"[-0.414163, 0.347491, -0.354848, -0.031183, 0.173318, -0.162412, -0.124111, 0.095946, -0.154532, -0.124111, -0.162412, 0.552999, -0.592325, -0.389014, 0.145492, 0.145492, 0.145492, 0.120585, 0.134915, 0.134915, 0.120585, 0.19594, 0.19594]"
CC(c1nc(C(=O)[O-])c2ccccn12)C(F)(F)F,"[-0.336874, -0.205207, 0.253673, -0.506066, -0.053739, 0.681821, -0.812093, -0.839941, 0.123651, -0.146047, -0.07491, -0.144034, 0.000477, -0.013849, 0.760263, -0.25468, -0.25468, -0.25468, 0.129041, 0.129041, 0.129041, 0.166084, 0.130542, 0.125589, 0.138834, 0.128743]"
Cc1ccc(S(=O)(=O)Oc2ccc(=O)[nH]n2)cc1,"[-0.388924, 0.20906, -0.150112, -0.0562, -0.148073, 1.226995, -0.58677, -0.58677, -0.384161, 0.398476, -0.129473, -0.184487, 0.530679, -0.728365, -0.181965, -0.314534, -0.0562, -0.150112, 0.132015, 0.132015, 0.132015, 0.133247, 0.138306, 0.179733, 0.173199, 0.388853, 0.138306, 0.133247]"
O=C(OC)/C(OC)=C\C=C\c1[nH]c2c(cccc2)c1,"[-0.571723, 0.572681, -0.250206, -0.127641, 0.082967, -0.209922, -0.127171, -0.223329, -0.069109, -0.182506, 0.201388, -0.333977, 0.173257, 0.011271, -0.15028, -0.147025, -0.123928, -0.209285, -0.33887, 0.11793, 0.11793, 0.11793, 0.111757, 0.111757, 0.111757, 0.136757, 0.107018, 0.135362, 0.363394, 0.110465, 0.103274, 0.104115, 0.128267, 0.145699]"
O=C1OC(c2ccccc2)(c2ccccc2)CC1=C,"[-0.623814, 0.604875, -0.310734, 0.242633, 0.017325, -0.136699, -0.09424, -0.107197, -0.091881, -0.137233, 0.011663, -0.142702, -0.093197, -0.103391, -0.093346, -0.130466, -0.259023, 0.007993, -0.252118, 0.110569, 0.109645, 0.10635, 0.109027, 0.111245, 0.121758, 0.109283, 0.107836, 0.110664, 0.110632, 0.13871, 0.129072, 0.152575, 0.164187]"
O(OC[NH+](C1CCCCC1)C1CCCCC1)C(C)(C)C,"[-0.217301, -0.131846, 0.071109, -0.121325, 0.13158, -0.185735, -0.111521, -0.120684, -0.116484, -0.191736, 0.126708, -0.194267, -0.116858, -0.12809, -0.1167, -0.200256, 0.40866, -0.439517, -0.421232, -0.433892, 0.131523, 0.146389, 0.297967, 0.089543, 0.099216, 0.083544, 0.077152, 0.070019, 0.066819, 0.069319, 0.070376, 0.078788, 0.088904, 0.094442, 0.05006, 0.088192, 0.103272, 0.079753, 0.074284, 0.074721, 0.072049, 0.081809, 0.073212, 0.101003, 0.092156, 0.127828, 0.136861, 0.121464, 0.125849, 0.137826, 0.126654, 0.122408, 0.123048, 0.132937]"
[O-]C(=O)C1=C2Nc3c(cccc3)C23C2[NH+](C/C(=C/C)C1C2)CC3,"[-0.826491, 0.691465, -0.806591, -0.241207, 0.160569, -0.388116, 0.198283, -0.047249, -0.121151, -0.141597, -0.089597, -0.206754, 0.021847, 0.099716, -0.007892, -0.095226, -0.017134, -0.085997, -0.322771, 0.017953, -0.23308, -0.04071, -0.184027, 0.32753, 0.121526, 0.105377, 0.108281, 0.132922, 0.047429, 0.338911, 0.124075, 0.131793, 0.096226, 0.114864, 0.115644, 0.113403, 0.082971, 0.121254, 0.119145, 0.122576, 0.119576, 0.112031, 0.110222]"
CC(C)(C)OC(=O)N1CC(O)C(C)(C)C1C(=O)[O-],"[-0.43012, 0.451581, -0.43012, -0.43012, -0.362885, 0.695422, -0.681153, -0.223176, -0.086465, 0.203879, -0.615948, 0.157677, -0.377211, -0.377211, -0.05211, 0.68093, -0.790872, -0.84273, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.12413, 0.085875, 0.085875, 0.042881, 0.436367, 0.111678, 0.111678, 0.111678, 0.111678, 0.111678, 0.111678, 0.072401]"
S1(=O)(=O)N(CN(C#N)c2nc(C)cc(C)n2)C(=O)c2c1cccc2,"[1.1655, -0.547028, -0.54979, -0.363141, 0.104634, -0.168527, 0.423136, -0.574941, 0.495433, -0.525346, 0.407351, -0.414713, -0.341563, 0.403015, -0.416554, -0.507241, 0.525392, -0.533753, -0.0618, -0.123372, -0.056366, -0.056396, -0.060857, -0.057678, 0.129489, 0.129489, 0.140896, 0.140896, 0.140896, 0.160605, 0.140896, 0.140896, 0.140896, 0.154976, 0.138206, 0.13526, 0.141207]"
CCOC(=O)c1cc(C(F)(F)F)cnc1CC#N,"[-0.364835, 0.123099, -0.275444, 0.61447, -0.594725, -0.142669, -0.016026, -0.176713, 0.774185, -0.252056, -0.252056, -0.252056, 0.133599, -0.379209, 0.298946, -0.274199, 0.402298, -0.549747, 0.121246, 0.121246, 0.121246, 0.077216, 0.077216, 0.154339, 0.127921, 0.191356, 0.191356]"
COc1ccc(C(C#N)NC(=O)C#Cc2ccccc2)c(OC)c1,"[-0.1276, -0.239353, 0.296908, -0.261376, -0.093817, -0.121738, 0.122809, 0.316796, -0.508655, -0.417253, 0.648744, -0.653866, -0.258879, 0.006886, 0.100639, -0.12138, -0.096015, -0.075551, -0.096015, -0.12138, 0.25352, -0.202248, -0.126298, -0.375829, 0.108868, 0.108868, 0.108868, 0.130509, 0.134248, 0.122507, 0.356717, 0.126298, 0.119129, 0.114965, 0.119129, 0.126298, 0.109583, 0.109583, 0.109583, 0.145796]"
O=C(Nc1[n-]nnn1)c1n(-c2ccccc2)c2c(cc(OC)cc2)c1O,"[-0.613403, 0.549612, -0.443218, 0.489774, -0.468682, -0.248699, -0.238635, -0.471356, -0.148021, -0.085405, 0.172494, -0.14458, -0.096037, -0.108939, -0.091599, -0.173987, 0.123351, -0.094016, -0.245542, 0.239306, -0.263949, -0.128123, -0.206357, -0.150674, 0.213433, -0.467868, 0.343746, 0.125456, 0.110841, 0.106766, 0.110035, 0.127008, 0.145422, 0.111587, 0.100197, 0.101149, 0.131686, 0.123409, 0.463819]"
Fc1cccc(F)c1COCCC1CCC[NH2+]C1,"[-0.149335, 0.2796, -0.259541, -0.025382, -0.259541, 0.2796, -0.149335, -0.186456, 0.059279, -0.332608, 0.07089, -0.193264, 0.000355, -0.16398, -0.159454, 0.001916, -0.18578, -0.03897, 0.149392, 0.12434, 0.149392, 0.069709, 0.069709, 0.057042, 0.057042, 0.087389, 0.087389, 0.069822, 0.082589, 0.082589, 0.093595, 0.093595, 0.098597, 0.098597, 0.364381, 0.364381, 0.106228, 0.106228]"
Cn1c(-c2nc3ccccc3[nH]c2=O)nc2ccccc12,"[-0.218488, -0.002864, 0.253683, 0.053027, -0.294051, 0.120188, -0.146523, -0.112159, -0.053539, -0.195195, 0.187701, -0.349597, 0.528306, -0.665337, -0.546524, 0.147984, -0.160392, -0.112232, -0.089858, -0.182594, 0.090191, 0.122559, 0.122559, 0.122559, 0.134004, 0.114186, 0.11568, 0.143244, 0.39828, 0.125888, 0.114186, 0.108744, 0.12638]"
CN(C(=O)C=C1CCCCC1)S(=O)(=O)c1ccccc1,"[-0.208236, -0.296094, 0.591803, -0.642608, -0.381923, 0.232227, -0.184086, -0.114965, -0.121225, -0.114965, -0.184086, 1.180932, -0.631297, -0.631297, -0.129406, -0.070331, -0.085244, -0.048013, -0.085244, -0.070331, 0.125131, 0.125131, 0.125131, 0.141252, 0.100195, 0.100195, 0.071348, 0.071348, 0.064781, 0.064781, 0.071348, 0.071348, 0.100195, 0.100195, 0.137834, 0.130481, 0.125382, 0.130481, 0.137834]"
COc1ccc(-c2nnn(C3CCCCC3O)n2)cc1OC,"[-0.1384, -0.179815, 0.16061, -0.217296, -0.112652, 0.0054, 0.28528, -0.343246, -0.138628, 0.249583, 0.021374, -0.175371, -0.117078, -0.116895, -0.201481, 0.22734, -0.654612, -0.380453, -0.224408, 0.154542, -0.229384, -0.126549, 0.103482, 0.103482, 0.103482, 0.140612, 0.111887, 0.104867, 0.099484, 0.099484, 0.069224, 0.069224, 0.071594, 0.071594, 0.092035, 0.092035, 0.038893, 0.441293, 0.129027, 0.103482, 0.103482, 0.103482]"
CC[NH+](Cc1cccc(F)c1)Cn1ccc(C(F)(F)F)n1,"[-0.355789, 0.00371, -0.026558, -0.099394, 0.097316, -0.16927, -0.053679, -0.231591, 0.307267, -0.16843, -0.274848, -0.003686, 0.160898, -0.049521, -0.223652, -0.03022, 0.764479, -0.248719, -0.255959, -0.245696, -0.332281, 0.132825, 0.126654, 0.122224, 0.107055, 0.112672, 0.32618, 0.149507, 0.134157, 0.127662, 0.119473, 0.151823, 0.156813, 0.155777, 0.154842, 0.185861, 0.172097]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC([NH3+])c1c(C#N)cccc12,"[-0.430071, 0.454769, -0.430071, -0.430071, -0.357079, 0.692944, -0.689156, -0.243785, -0.004358, -0.205772, 0.127411, -0.205772, -0.004358, -0.257154, 0.161449, -0.466383, -0.035497, 0.000845, 0.312305, -0.489852, -0.105413, -0.076589, -0.103597, 0.022637, 0.125016, 0.125016, 0.125016, 0.125016, 0.125016, 0.125016, 0.125016, 0.125016, 0.125016, 0.077123, 0.077123, 0.100393, 0.100393, 0.100393, 0.100393, 0.077123, 0.077123, 0.118522, 0.118522, 0.106741, 0.395477, 0.395477, 0.395477, 0.137859, 0.129719, 0.129614]"
C[NH2+]CC(=O)N(C)c1ccc(Br)s1,"[-0.201734, -0.112519, -0.170055, 0.490356, -0.550895, -0.073813, -0.232189, 0.103579, -0.218873, -0.150964, -0.010632, -0.07395, 0.02418, 0.135656, 0.135656, 0.135656, 0.35889, 0.35889, 0.173361, 0.173361, 0.135805, 0.135805, 0.135805, 0.150347, 0.14828]"
CN(C)c1nccc2cccc(NCc3ccccc3)c12,"[-0.216036, -0.139154, -0.216036, 0.329047, -0.464661, 0.076362, -0.211111, 0.123891, -0.20618, -0.053684, -0.230003, 0.225415, -0.421075, -0.028244, 0.07448, -0.147056, -0.092242, -0.107368, -0.092242, -0.147056, -0.150991, 0.095538, 0.095538, 0.095538, 0.095538, 0.095538, 0.095538, 0.092132, 0.129435, 0.112879, 0.111784, 0.127461, 0.248337, 0.086528, 0.086528, 0.105077, 0.105493, 0.10449, 0.105493, 0.105077]"
Cn1cc(C(C[NH3+])Cc2ccco2)c2ccccc12,"[-0.217581, 0.015881, -0.123594, -0.083783, -0.001162, 0.022903, -0.44366, -0.246954, 0.227151, -0.263824, -0.201433, 0.004981, -0.185565, -0.04484, -0.127997, -0.144968, -0.118477, -0.197317, 0.104687, 0.116967, 0.116967, 0.116967, 0.14029, 0.083653, 0.095803, 0.095803, 0.39699, 0.39699, 0.39699, 0.112468, 0.112468, 0.153497, 0.142912, 0.122997, 0.100289, 0.102262, 0.10283, 0.11841]"
CCc1nc(Cl)c(C)c(NCC2COc3ccccc3O2)n1,"[-0.307241, -0.172535, 0.471063, -0.588479, 0.290288, -0.119087, -0.080323, -0.357908, 0.39249, -0.335154, -0.028994, 0.138656, -0.0222, -0.268495, 0.14101, -0.20211, -0.114952, -0.114665, -0.19818, 0.141236, -0.257884, -0.596487, 0.10659, 0.10659, 0.10659, 0.096529, 0.096529, 0.124231, 0.124231, 0.124231, 0.339138, 0.10161, 0.10161, 0.072917, 0.100964, 0.100964, 0.136368, 0.107308, 0.107308, 0.136245]"
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]"
CC(=O)OC1CN2C(=O)CCC(OC(C)=O)C2C1OC(C)=O,"[-0.519398, 0.72783, -0.631993, -0.302694, 0.13264, -0.07617, -0.180871, 0.564075, -0.689983, -0.260291, -0.185335, 0.173823, -0.32224, 0.731337, -0.514384, -0.639294, 0.010838, 0.098171, -0.300326, 0.713477, -0.513438, -0.609939, 0.171988, 0.171988, 0.171988, 0.08697, 0.105807, 0.105807, 0.130879, 0.130879, 0.104915, 0.104915, 0.074989, 0.171988, 0.171988, 0.171988, 0.10244, 0.098675, 0.171988, 0.171988, 0.171988]"
Cn1ncc(Br)c1C(=O)n1cc(Br)cn1,"[-0.267697, 0.243989, -0.327541, -0.048231, -0.01385, -0.038935, -0.092229, 0.506935, -0.497832, 0.052873, -0.097872, 0.008341, -0.062606, 0.020439, -0.337362, 0.143746, 0.143746, 0.143746, 0.168079, 0.182075, 0.170187]"
C[NH+](C)C1CCC(NC(=O)Nc2ccc(-n3nccn3)cc2)C1,"[-0.250393, 0.039648, -0.250393, 0.142228, -0.192176, -0.19031, 0.201575, -0.48899, 0.700566, -0.708645, -0.463574, 0.256057, -0.187865, -0.143212, 0.097756, 0.271603, -0.332433, -0.03376, -0.03376, -0.332433, -0.143212, -0.187865, -0.263566, 0.145677, 0.145677, 0.145677, 0.338057, 0.145677, 0.145677, 0.145677, 0.076237, 0.10121, 0.10121, 0.090557, 0.090557, 0.05801, 0.349485, 0.364036, 0.136578, 0.117527, 0.155614, 0.155614, 0.117527, 0.136578, 0.115147, 0.115147]"
CC(C)(C)Sc1cnccc1NC(=O)C(C)(C)C,"[-0.400638, 0.297247, -0.402391, -0.388905, -0.214946, -0.05136, 0.091159, -0.411984, 0.128456, -0.211487, 0.239688, -0.433602, 0.557732, -0.659126, 0.157102, -0.374804, -0.374391, -0.381638, 0.12528, 0.116469, 0.11853, 0.124501, 0.126998, 0.124244, 0.1218, 0.121878, 0.127746, 0.102599, 0.102389, 0.154376, 0.317169, 0.106628, 0.120069, 0.115093, 0.11869, 0.126068, 0.11563, 0.117787, 0.125759, 0.104185]"
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]"
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2cnc3ccccn23)n1,"[-0.35687, 0.026509, -0.153056, 0.026509, -0.35687, 0.570157, -0.637037, 0.030198, 0.170002, -0.405592, 0.121679, 1.035239, -0.583808, -0.583808, -0.179522, 0.071779, -0.507136, 0.319809, -0.194897, -0.037266, -0.147331, 0.009984, 0.055997, -0.246908, 0.116797, 0.116797, 0.116797, 0.082068, 0.082068, 0.082068, 0.082068, 0.116797, 0.116797, 0.116797, 0.179312, 0.159741, 0.16051, 0.137009, 0.149006, 0.137606]"
[NH3+]C(c1cccc(F)c1)c1ccc2ccccc2n1,"[-0.457226, 0.080667, 0.066306, -0.165268, -0.051134, -0.227359, 0.306628, -0.16655, -0.276732, 0.21754, -0.18512, -0.071193, 0.026762, -0.136119, -0.09554, -0.075786, -0.176313, 0.200412, -0.423024, 0.39712, 0.39712, 0.39712, 0.133934, 0.125867, 0.11581, 0.148024, 0.155929, 0.136388, 0.131213, 0.118835, 0.113989, 0.115397, 0.122304]"
O=C(c1ccccc1)c1c(O)oc2ccccc2c1=O,"[-0.545883, 0.499853, -0.061397, -0.084928, -0.096703, -0.061103, -0.096703, -0.084928, -0.416881, 0.543511, -0.48816, -0.224026, 0.254563, -0.201743, -0.048673, -0.112548, -0.071272, -0.141292, 0.454833, -0.613365, 0.113136, 0.117763, 0.116965, 0.117763, 0.113136, 0.500257, 0.155994, 0.122856, 0.121997, 0.11698]"
COCc1nc2c(Cl)cc(C)cn2c1C(=O)[O-],"[-0.135894, -0.300821, 0.029499, 0.191823, -0.588448, 0.230069, 0.057864, -0.091169, -0.196512, 0.128649, -0.367927, -0.077771, 0.076429, -0.141862, 0.672914, -0.796896, -0.802557, 0.097158, 0.097158, 0.097158, 0.07788, 0.07788, 0.155047, 0.126809, 0.126809, 0.126809, 0.129903]"
O=C(NCCc1ccccc1F)C1CCN(C(=O)C2(O)CCC2)CC1,"[-0.685073, 0.55911, -0.411476, 0.045955, -0.1898, -0.010433, -0.133241, -0.123368, -0.073719, -0.234349, 0.235714, -0.160148, -0.100121, -0.161057, -0.026033, -0.12033, 0.42231, -0.659377, 0.269007, -0.633885, -0.228924, -0.123371, -0.226907, -0.019974, -0.162937, 0.355972, 0.07073, 0.07073, 0.097974, 0.097974, 0.115912, 0.109364, 0.109618, 0.141579, 0.089933, 0.095554, 0.095554, 0.083626, 0.083626, 0.406799, 0.102313, 0.102313, 0.079936, 0.079936, 0.102313, 0.102313, 0.083626, 0.083626, 0.095554, 0.095554]"
Cc1cc(=O)n2nc(Sc3ncnn3N)sc2n1,"[-0.420903, 0.404336, -0.397481, 0.551249, -0.631763, 0.015243, -0.219652, 0.117025, 0.025255, 0.19634, -0.505037, 0.18667, -0.405048, 0.28914, -0.610707, 0.113841, 0.28421, -0.480503, 0.148284, 0.148284, 0.148284, 0.176815, 0.150933, 0.357594, 0.357594]"
CC(C)(NS(C)(=O)=O)c1nc(-c2ccncc2)no1,"[-0.411893, 0.307623, -0.430779, -0.623093, 1.352381, -0.57014, -0.649404, -0.700898, 0.353835, -0.455819, 0.307107, 0.069372, -0.155011, 0.111566, -0.412034, 0.109743, -0.150373, -0.282581, -0.0634, 0.124874, 0.136063, 0.132769, 0.134537, 0.130532, 0.138426, 0.356636, 0.224922, 0.22473, 0.212427, 0.136606, 0.103491, 0.105121, 0.132665]"
CC(=O)c1cc(C(=O)n2cccc2C2CCC[NH2+]2)n(C)c1,"[-0.472574, 0.550726, -0.619792, -0.144133, -0.197065, -0.056781, 0.518027, -0.509726, -0.112744, -0.079387, -0.156437, -0.231137, 0.086759, 0.094143, -0.169538, -0.135874, 0.007583, -0.203383, 0.107497, -0.247664, -0.057705, 0.152654, 0.152654, 0.152654, 0.157941, 0.133433, 0.145672, 0.170218, 0.108004, 0.094522, 0.094522, 0.089424, 0.089424, 0.103628, 0.103628, 0.359604, 0.359604, 0.13284, 0.13284, 0.13284, 0.163096]"
C[NH+]1CCc2c(oc(N)c2C(=O)C(C)(C)c2ccccc2)C1,"[-0.24254, 0.049724, -0.038326, -0.176928, -0.035147, 0.098911, -0.229006, 0.48302, -0.631451, -0.329272, 0.417925, -0.590535, 0.092294, -0.370826, -0.377009, 0.064677, -0.144719, -0.089493, -0.111927, -0.087424, -0.145545, -0.093779, 0.132677, 0.1465, 0.144303, 0.350934, 0.122698, 0.119263, 0.11744, 0.072801, 0.365635, 0.40602, 0.108116, 0.106843, 0.119394, 0.116894, 0.123133, 0.124463, 0.110405, 0.103518, 0.106013, 0.105205, 0.108647, 0.142056, 0.134416]"
CN1C(=O)CC(C)(C(=O)[O-])c2cc(F)cc(F)c21,"[-0.223964, -0.079422, 0.55421, -0.667283, -0.311978, 0.047902, -0.37026, 0.685666, -0.816241, -0.793881, 0.041085, -0.286099, 0.322633, -0.158284, -0.36737, 0.245774, -0.138435, -0.009559, 0.118612, 0.118612, 0.118612, 0.13683, 0.13683, 0.117959, 0.117959, 0.117959, 0.148605, 0.193527]"
C#CCC(O)c1cccc(OCc2ccccc2)c1,"[-0.42756, 0.027377, -0.183812, 0.230332, -0.631472, 0.057175, -0.179141, -0.061407, -0.251321, 0.27547, -0.288154, 0.02969, 0.055594, -0.146315, -0.093594, -0.10326, -0.093594, -0.146315, -0.271647, 0.279535, 0.1285, 0.1285, 0.043978, 0.43118, 0.101295, 0.11195, 0.129868, 0.079296, 0.079296, 0.11485, 0.106884, 0.108981, 0.106884, 0.11485, 0.136104]"
[NH2+]=C1c2ccccc2CN1c1ccc(OC(F)(F)C(F)F)cc1,"[-0.582789, 0.425659, -0.086178, -0.095463, -0.101577, -0.061968, -0.139711, 0.084273, -0.08018, -0.141027, 0.153493, -0.143358, -0.192099, 0.281347, -0.356427, 0.614101, -0.224884, -0.224884, 0.259121, -0.190025, -0.190025, -0.192099, -0.143358, 0.399116, 0.399116, 0.142277, 0.120742, 0.118408, 0.134886, 0.136366, 0.136366, 0.150053, 0.153358, 0.133962, 0.153358, 0.150053]"
CCc1c[nH+]c(C)nc1N1CCC2(CC1)C[NH2+]C(C(=O)[O-])C2,"[-0.327156, -0.104183, -0.072931, 0.084747, -0.285524, 0.500474, -0.456652, -0.499467, 0.333993, -0.08624, -0.021374, -0.210959, 0.136447, -0.210959, -0.021374, -0.065972, -0.207255, 0.023169, 0.674408, -0.802017, -0.780629, -0.223961, 0.109093, 0.109093, 0.109093, 0.092037, 0.092037, 0.158712, 0.397324, 0.160862, 0.160862, 0.160862, 0.090238, 0.090238, 0.1074, 0.1074, 0.1074, 0.1074, 0.090238, 0.090238, 0.115031, 0.115031, 0.365459, 0.365459, 0.120204, 0.100853, 0.100853]"
NC(=O)Cn1ccsc1=NS(=O)(=O)c1ccc(N)cc1,"[-0.673467, 0.645857, -0.708555, -0.167661, 0.001865, -0.036663, -0.236543, 0.048639, 0.325621, -0.6643, 1.224881, -0.672551, -0.672551, -0.204448, -0.056891, -0.231766, 0.343839, -0.652769, -0.231766, -0.056891, 0.40027, 0.40027, 0.132979, 0.132979, 0.147081, 0.195873, 0.122934, 0.139769, 0.370629, 0.370629, 0.139769, 0.122934]"
Cc1ccsc1C([NH3+])CC(=O)N1CC[NH2+]CC1,"[-0.365074, 0.121078, -0.182901, -0.18296, 0.05071, -0.13872, 0.203928, -0.457805, -0.350543, 0.541292, -0.639952, -0.164277, -0.055809, -0.028005, -0.197161, -0.028005, -0.055809, 0.125278, 0.125278, 0.125278, 0.138264, 0.166288, 0.105777, 0.38394, 0.38394, 0.38394, 0.158913, 0.158913, 0.106435, 0.106435, 0.123788, 0.123788, 0.376659, 0.376659, 0.123788, 0.123788, 0.106435, 0.106435]"
COc1ccc(CNC(=O)Nn2cnc3ccccc23)cc1OC,"[-0.137623, -0.193811, 0.145187, -0.218778, -0.152398, 0.065515, 0.010511, -0.44576, 0.678008, -0.693981, -0.409456, 0.079651, 0.131971, -0.547333, 0.15033, -0.158683, -0.116282, -0.097077, -0.171029, 0.05953, -0.255904, 0.151834, -0.241483, -0.124024, 0.101737, 0.101737, 0.101737, 0.130819, 0.115448, 0.073709, 0.073709, 0.364758, 0.358529, 0.161735, 0.125434, 0.108515, 0.110542, 0.123997, 0.133468, 0.101737, 0.101737, 0.101737]"
C=CCCC(=O)NC[C@H]1Cc2c(F)ccc(-c3ccncc3)c2O1,"[-0.370752, -0.026901, -0.103149, -0.275887, 0.609509, -0.721502, -0.413767, -0.049922, 0.196367, -0.200878, -0.128668, 0.266963, -0.149879, -0.265892, -0.093135, -0.082604, 0.132906, -0.18946, 0.111106, -0.451518, 0.111106, -0.18946, 0.206876, -0.277993, 0.137495, 0.137495, 0.094254, 0.0842, 0.0842, 0.127617, 0.127617, 0.361251, 0.095575, 0.095575, 0.069979, 0.113414, 0.113414, 0.146604, 0.124957, 0.130213, 0.091231, 0.091231, 0.130213]"
Cc1cc(C)c(C[NH2+]C(C)C)c(-n2cc(Cl)cn2)n1,"[-0.409889, 0.356107, -0.269135, 0.199304, -0.388747, -0.103986, -0.035, -0.234329, 0.240472, -0.395822, -0.400341, 0.261711, 0.101234, -0.124995, 0.040217, -0.083266, -0.045314, -0.315642, -0.471702, 0.135948, 0.135948, 0.135948, 0.144398, 0.138467, 0.138467, 0.138467, 0.11611, 0.11611, 0.334614, 0.334614, 0.082969, 0.131127, 0.131127, 0.131127, 0.131127, 0.131127, 0.131127, 0.177968, 0.162338]"
COc1cccc(Br)c1OC(=O)c1ccncc1,"[-0.130877, -0.198219, 0.187749, -0.225643, -0.047558, -0.169859, 0.029358, -0.088878, 0.091721, -0.265919, 0.598504, -0.555928, -0.019539, -0.128165, 0.110408, -0.392465, 0.110481, -0.129881, 0.106968, 0.116583, 0.107922, 0.140236, 0.122151, 0.134418, 0.142254, 0.102785, 0.103246, 0.148147]"
CCc1cccc(S(=O)(=O)Nc2nonc2C)c1,"[-0.319325, -0.126975, 0.12484, -0.108381, -0.076246, -0.081475, -0.12414, 1.22563, -0.615164, -0.616313, -0.527897, 0.303091, -0.378791, 0.055783, -0.284175, 0.198491, -0.381515, -0.13005, 0.104017, 0.103412, 0.107071, 0.088081, 0.087369, 0.130453, 0.125207, 0.137079, 0.380953, 0.153172, 0.159089, 0.147958, 0.13875]"
COc1ccc(C(C)(C)CO)cc1Br,"[-0.127629, -0.236118, 0.211057, -0.220919, -0.112552, 0.045417, 0.162881, -0.379213, -0.379213, 0.080569, -0.606357, -0.190533, 0.00673, -0.133094, 0.108563, 0.108563, 0.108563, 0.136311, 0.115293, 0.10748, 0.10748, 0.10748, 0.10748, 0.10748, 0.10748, 0.052317, 0.052317, 0.430712, 0.12146]"
CCc1nsc(Oc2cncc(C(N)=O)c2)n1,"[-0.308025, -0.160775, 0.450881, -0.489117, 0.133591, 0.347229, -0.180507, 0.194372, 0.01427, -0.3526, 0.087813, -0.072486, 0.623184, -0.68312, -0.712669, -0.138966, -0.535145, 0.109233, 0.109233, 0.109233, 0.109353, 0.109353, 0.145738, 0.12277, 0.396747, 0.396747, 0.173664]"
CC(CSc1ccccc1)C(=O)N1CCCCC1C(N)=O,"[-0.343625, -0.03474, -0.15783, -0.15511, 0.068039, -0.142768, -0.086634, -0.108462, -0.086634, -0.142768, 0.508248, -0.661467, -0.167579, -0.034776, -0.147943, -0.12318, -0.169874, -0.010181, 0.611399, -0.69869, -0.695194, 0.116043, 0.116043, 0.116043, 0.095838, 0.10495, 0.10495, 0.116337, 0.110082, 0.10457, 0.110082, 0.116337, 0.085793, 0.085793, 0.082729, 0.082729, 0.078273, 0.078273, 0.095075, 0.095075, 0.103273, 0.390738, 0.390738]"
Nc1csc(S(=O)(=O)Nc2nc(C3CC3)cs2)c1,"[-0.72046, 0.299086, -0.296499, 0.153118, -0.235196, 1.230046, -0.618217, -0.618217, -0.571212, 0.35139, -0.50724, 0.229844, -0.055296, -0.22476, -0.22476, -0.298196, 0.045839, -0.167957, 0.364462, 0.364462, 0.201011, 0.373828, 0.095633, 0.117136, 0.117136, 0.117136, 0.117136, 0.179914, 0.180833]"
O=C1N2N(C(=O)C1c1c(CC)cc(C)cc1CC)CC(C)OC(C)C2,"[-0.569644, 0.514247, -0.128185, -0.11747, 0.526085, -0.582434, -0.273719, -0.041136, 0.073506, -0.125434, -0.316297, -0.231367, 0.174385, -0.371072, -0.230725, 0.07369, -0.118893, -0.312515, -0.108123, 0.232384, -0.402036, -0.387055, 0.229744, -0.397142, -0.116395, 0.191733, 0.081849, 0.088439, 0.105269, 0.101268, 0.104424, 0.114294, 0.119071, 0.118162, 0.118249, 0.110252, 0.067418, 0.085012, 0.105076, 0.104926, 0.10711, 0.115473, 0.119879, 0.037854, 0.124624, 0.124724, 0.121387, 0.038484, 0.120814, 0.124475, 0.123224, 0.110996, 0.121116]"
CC(=O)OC(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.512342, 0.736236, -0.631841, -0.32396, 0.197656, -0.405938, 0.156289, -0.372726, 0.109934, -0.158241, 0.772174, -0.25147, -0.25147, -0.25147, -0.089913, 0.087184, -0.071929, 0.169171, 0.169171, 0.169171, 0.068654, 0.132302, 0.132302, 0.132302, 0.12052, 0.168235]"
CC[NH+]1CCc2c([nH]c3ccccc23)C1c1c(O)[nH]c(=O)[nH]c1=O,"[-0.357078, 0.01423, -0.047847, -0.029632, -0.151756, -0.096977, 0.098483, -0.320527, 0.169376, -0.205316, -0.118227, -0.146674, -0.140109, -0.043498, 0.083734, -0.385617, 0.530165, -0.471943, -0.485142, 0.742852, -0.69143, -0.492251, 0.581733, -0.616396, 0.125859, 0.125859, 0.125859, 0.107815, 0.107815, 0.326787, 0.10529, 0.10529, 0.101946, 0.101946, 0.361131, 0.128792, 0.103403, 0.103124, 0.10922, 0.125071, 0.489336, 0.424314, 0.40099]"
Cc1nc(-c2ccc(Br)cc2)c(N)n1N,"[-0.412185, 0.30001, -0.631762, -0.022715, 0.071937, -0.119178, -0.14098, 0.103807, -0.162847, -0.144174, -0.12291, 0.216529, -0.699488, 0.052979, -0.591478, 0.141952, 0.141952, 0.141952, 0.11628, 0.129443, 0.129443, 0.11628, 0.355126, 0.355126, 0.337451, 0.337451]"
CN(C(=O)c1ccnn1C)C12CC3CC(CC(C3)C1)C2,"[-0.227157, -0.125262, 0.466177, -0.636738, -0.014856, -0.248351, 0.005941, -0.428916, 0.218093, -0.256316, 0.243565, -0.237589, 0.051956, -0.194976, 0.049631, -0.193419, 0.051585, -0.197102, -0.244249, -0.242332, 0.115204, 0.115204, 0.115204, 0.162966, 0.132932, 0.132054, 0.132054, 0.132054, 0.088612, 0.088612, 0.050577, 0.073206, 0.073206, 0.050577, 0.073206, 0.073206, 0.050577, 0.073206, 0.073206, 0.088612, 0.088612, 0.088612, 0.088612]"
O=C1CC(=O)c2ccc(Br)c3cccc1c23,"[-0.575896, 0.517204, -0.405703, 0.517204, -0.575896, -0.104438, -0.030973, -0.141218, 0.095977, -0.092327, 0.015034, -0.08506, -0.084796, -0.044875, -0.104438, 0.064413, 0.193453, 0.193453, 0.12839, 0.148743, 0.118686, 0.131547, 0.121514]"
Fc1c(Cl)cc(N2CC[NH2+]CC2)c(F)c1Cl,"[-0.124754, 0.181126, 0.041415, -0.085465, -0.214509, 0.077883, -0.19718, -0.06313, -0.031794, -0.194442, -0.031794, -0.06313, 0.166043, -0.119888, -0.069419, -0.047203, 0.160021, 0.099836, 0.099836, 0.11551, 0.11551, 0.37742, 0.37742, 0.11551, 0.11551, 0.099836, 0.099836]"
O([C@@]1(c2cc(O)ccc2)[C@@H](C[NH+](C)C)CCCC1)CC1CC1,"[-0.333998, 0.228633, 0.037257, -0.277125, 0.339629, -0.571985, -0.266054, -0.061755, -0.182793, -0.0728, -0.072025, 0.076478, -0.243757, -0.233708, -0.153127, -0.119634, -0.112588, -0.213242, 0.055213, -0.033169, -0.244333, -0.243209, 0.126948, 0.462054, 0.140309, 0.105797, 0.103935, 0.096468, 0.113216, 0.093039, 0.332528, 0.143502, 0.148691, 0.137252, 0.135855, 0.149132, 0.136667, 0.078037, 0.076795, 0.068394, 0.068415, 0.075157, 0.070694, 0.086315, 0.097963, 0.059518, 0.055134, 0.088512, 0.11145, 0.114372, 0.111474, 0.110467]"
O=C([O-])c1nonc1S(=O)(=O)c1ccccc1,"[-0.75359, 0.700726, -0.763254, 0.054656, -0.200007, 0.096847, -0.152897, -0.034214, 1.079158, -0.587648, -0.601053, -0.12558, -0.071542, -0.089491, -0.044562, -0.083683, -0.072211, 0.136014, 0.130997, 0.120906, 0.12885, 0.131578]"
O=C(OCC)C1=C(Cc2ccc(C)cc2)C(=O)c2c(cccc2)C1=O,"[-0.58248, 0.620092, -0.278582, 0.126119, -0.362211, -0.206638, 0.066103, -0.212333, 0.096097, -0.145163, -0.154988, 0.155867, -0.37159, -0.159135, -0.146077, 0.41045, -0.460869, -0.055876, -0.053064, -0.077914, -0.063323, -0.065034, -0.07735, 0.448756, -0.496187, 0.075973, 0.077504, 0.118062, 0.119772, 0.122989, 0.117551, 0.113444, 0.102731, 0.113644, 0.11781, 0.118377, 0.117453, 0.112867, 0.111827, 0.126531, 0.127849, 0.124509, 0.126438]"
Cc1ccccc1-c1c(Br)noc1C(=O)[O-],"[-0.37237, 0.120209, -0.162691, -0.089385, -0.107421, -0.14238, 0.016011, -0.061656, 0.150699, -0.017537, -0.291733, -0.032372, 0.062586, 0.667518, -0.750087, -0.801519, 0.121266, 0.121266, 0.121266, 0.114123, 0.10582, 0.111755, 0.11663]"
CC(=O)OCC1OC(n2cnc(N)nc2=O)CC1OC(C)=O,"[-0.514335, 0.730204, -0.643563, -0.298328, 0.013079, 0.110687, -0.355311, 0.312023, -0.238633, 0.304642, -0.558118, 0.67869, -0.642412, -0.732023, 0.700216, -0.707037, -0.286782, 0.163837, -0.321948, 0.724676, -0.512483, -0.620379, 0.168767, 0.168767, 0.168767, 0.097658, 0.097658, 0.097944, 0.085186, 0.119633, 0.403637, 0.403637, 0.141505, 0.141505, 0.087198, 0.170478, 0.170478, 0.170478]"
O=C(N(C1C[NH+](C2c3c(cccc3)CCc3c2cccc3)C1)C)C,"[-0.680849, 0.591617, -0.142366, 0.089955, -0.110088, -0.022312, 0.04785, 0.002821, 0.060839, -0.150849, -0.098839, -0.096592, -0.15183, -0.151094, -0.174322, 0.071706, -0.00769, -0.150442, -0.0989, -0.100468, -0.152587, -0.093453, -0.233946, -0.482733, 0.083682, 0.146211, 0.155727, 0.351744, 0.123812, 0.111395, 0.106235, 0.108458, 0.107458, 0.088921, 0.092184, 0.093938, 0.095681, 0.12034, 0.106471, 0.107821, 0.112268, 0.141936, 0.135426, 0.141087, 0.1212, 0.108994, 0.154621, 0.155825, 0.163136]"
O=C([O-])CC(c1ccccc1)c1nnc(C2CC2)o1,"[-0.800068, 0.744888, -0.859208, -0.30047, -0.08136, 0.080389, -0.14497, -0.088464, -0.110948, -0.092833, -0.150923, 0.387956, -0.362085, -0.38905, 0.404126, -0.116247, -0.211486, -0.205846, -0.229912, 0.123115, 0.123115, 0.111928, 0.108302, 0.107449, 0.107964, 0.107449, 0.108302, 0.133746, 0.123786, 0.123786, 0.123786, 0.123786]"
OC1(C#CC[NH+]2CCCC2)c2ccccc2Sc2ccccc21,"[-0.599149, 0.348294, -0.150012, -0.093593, -0.017753, 0.03664, -0.042234, -0.135679, -0.135679, -0.042234, -0.041805, -0.109036, -0.108262, -0.085151, -0.138271, 0.030841, -0.0719, 0.030841, -0.138271, -0.085151, -0.108262, -0.109036, -0.041805, 0.440527, 0.151523, 0.151523, 0.333294, 0.111864, 0.111864, 0.088402, 0.088402, 0.088402, 0.088402, 0.111864, 0.111864, 0.114496, 0.111853, 0.114257, 0.12376, 0.12376, 0.114257, 0.111853, 0.114496]"
Clc1cc2c(cc1)NC(=O)N[C@]2(C#Cc1cncnc1)C1CC1,"[-0.151173, 0.136178, -0.180261, -0.055481, 0.206958, -0.171343, -0.146836, -0.460545, 0.72176, -0.76509, -0.495626, 0.283558, -0.104963, -0.116299, 0.06074, 0.120028, -0.415814, 0.272658, -0.415814, 0.120028, -0.092639, -0.224245, -0.224245, 0.134894, 0.144744, 0.136764, 0.392704, 0.365822, 0.124496, 0.102304, 0.124496, 0.107305, 0.116235, 0.116235, 0.116235, 0.116235]"
Nc1nc2cccc(F)c2n1-c1ncccc1C[NH3+],"[-0.681004, 0.551809, -0.668488, 0.194082, -0.209481, -0.077148, -0.265137, 0.226546, -0.150941, -0.028, -0.191734, 0.291451, -0.41724, 0.115642, -0.139549, -0.080149, -0.036371, 0.007648, -0.435351, 0.392904, 0.392904, 0.128793, 0.112606, 0.146184, 0.106067, 0.134967, 0.155567, 0.118192, 0.118192, 0.395679, 0.395679, 0.395679]"
O=c1n(Cc2ccccn2)nc(-c2ccco2)n1C1CC1,"[-0.636157, 0.547791, -0.025408, -0.107618, 0.241254, -0.177078, -0.019662, -0.145582, 0.110547, -0.451214, -0.394768, 0.231935, 0.109828, -0.193392, -0.198966, 0.045169, -0.146413, -0.1719, 0.107877, -0.249342, -0.249342, 0.119509, 0.119509, 0.127751, 0.121649, 0.129374, 0.093166, 0.174547, 0.157298, 0.139213, 0.099401, 0.122757, 0.122757, 0.122757, 0.122757]"
S1(=O)(=O)[C@](C([O-])=O)(CN2C(=O)c3c(cccc3)C2=O)[NH2+]CC1,"[1.118112, -0.609404, -0.597979, -0.067762, 0.642795, -0.729602, -0.71308, -0.075429, -0.232508, 0.525482, -0.513606, -0.075624, -0.078195, -0.06601, -0.069185, -0.063558, -0.065596, 0.510527, -0.484115, -0.206704, 0.01712, -0.349355, 0.149242, 0.129493, 0.139123, 0.128085, 0.12792, 0.134885, 0.356424, 0.316038, 0.156092, 0.132149, 0.216987, 0.197238]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cc1n2c(nc1)cccc2,"[1.279771, -0.954776, -0.935786, -0.958387, -0.082797, 1.28709, -0.960905, -0.954058, -0.9424, -0.515782, -0.191222, 0.175641, -0.018254, 0.27776, -0.563393, -0.058739, -0.294324, -0.195322, -0.243544, 0.022236, 0.351211, 0.078479, 0.056641, 0.097614, 0.046898, 0.008744, 0.055421, 0.132182]"
O=c1c(C2CCCCC2)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.646922, 0.493399, -0.32076, 0.060764, -0.163168, -0.120525, -0.124896, -0.120525, -0.163168, 0.491264, -0.465051, -0.393061, 0.269477, -0.197991, 0.265415, -0.196906, -0.022289, -0.157638, 0.107753, -0.446376, 0.024019, -0.402178, -0.000173, 0.057475, 0.071557, 0.071557, 0.064714, 0.064714, 0.064668, 0.064668, 0.064714, 0.064714, 0.071557, 0.071557, 0.482822, 0.390913, 0.14196, 0.11849, 0.127568, 0.091553, 0.144337]"
O=C1O[C@H](CC(=O)C)[C@H](CC2=C(C)CCC2=O)C1=C,"[-0.619955, 0.601638, -0.311506, 0.196402, -0.354653, 0.619097, -0.59562, -0.492563, -0.061617, -0.157058, -0.13683, 0.212902, -0.390432, -0.190124, -0.265852, 0.470953, -0.610987, -0.041599, -0.228674, 0.079106, 0.149688, 0.149688, 0.162057, 0.162057, 0.162057, 0.096738, 0.098606, 0.098606, 0.139956, 0.139956, 0.139956, 0.109387, 0.109387, 0.127187, 0.127187, 0.152429, 0.152429]"
COc1ccc(N2CC[NH+](C3C[NH+](C(C)(C)C)C3)CC2)cc1,"[-0.128065, -0.261277, 0.246851, -0.217493, -0.166963, 0.142794, -0.233305, -0.056537, -0.075714, -0.032996, 0.06615, -0.109806, -0.01845, 0.345769, -0.430929, -0.430929, -0.430929, -0.109806, -0.075714, -0.056537, -0.166963, -0.217493, 0.105109, 0.105109, 0.105109, 0.130074, 0.124332, 0.095644, 0.095644, 0.136574, 0.136574, 0.33338, 0.139637, 0.156288, 0.156288, 0.333332, 0.137092, 0.137092, 0.137092, 0.137092, 0.137092, 0.137092, 0.137092, 0.137092, 0.137092, 0.156288, 0.156288, 0.136574, 0.136574, 0.095644, 0.095644, 0.124332, 0.130074]"
CCCc1noc(-c2cccn3c(CC(=O)N4CCCC4)nnc23)n1,"[-0.326783, -0.05975, -0.209152, 0.389416, -0.335911, -0.096643, 0.408457, -0.099308, -0.025482, -0.153774, 0.066065, -0.027896, 0.312301, -0.351388, 0.534632, -0.671915, -0.133164, -0.012778, -0.134788, -0.132754, -0.023622, -0.357438, -0.394312, 0.261305, -0.534399, 0.102532, 0.102532, 0.102532, 0.069687, 0.069687, 0.120141, 0.120141, 0.14221, 0.154721, 0.148296, 0.170031, 0.170031, 0.075772, 0.075772, 0.083363, 0.083363, 0.083363, 0.083363, 0.075772, 0.075772]"
O=C1O[C@]2(O)C(=O)C3=C[C@](CC)(C)CC[C@]3(O)[C@@]13[C@@H]2C(C)(C)CCC3,"[-0.562669, 0.59789, -0.375946, 0.383232, -0.537904, 0.362893, -0.497085, -0.158726, -0.033147, 0.168784, -0.123919, -0.321969, -0.381028, -0.166504, -0.227971, 0.305523, -0.59617, -0.092672, -0.179493, 0.2285, -0.381839, -0.381839, -0.190468, -0.113897, -0.15996, 0.443837, 0.112699, 0.073475, 0.073475, 0.103528, 0.103528, 0.103528, 0.117685, 0.117685, 0.117685, 0.086233, 0.086233, 0.101726, 0.101726, 0.43218, 0.106056, 0.109131, 0.109131, 0.109131, 0.109131, 0.109131, 0.109131, 0.082198, 0.082198, 0.075654, 0.075654, 0.09231, 0.09231]"
C[NH2+]Cc1cc(Br)cnc1OCC1CCCO1,"[-0.202848, -0.130392, -0.035838, -0.051963, -0.133915, 0.043275, -0.122632, 0.058213, -0.418939, 0.369249, -0.245836, -0.010037, 0.187529, -0.187595, -0.148165, 0.080359, -0.387346, 0.137709, 0.137709, 0.137709, 0.357936, 0.357936, 0.126721, 0.126721, 0.163321, 0.115789, 0.085376, 0.085376, 0.048738, 0.086694, 0.086694, 0.084982, 0.084982, 0.056245, 0.056245]"
CCc1nc(SC(C)C(=O)[O-])[nH]c(=O)c1C#N,"[-0.307345, -0.159271, 0.341228, -0.439701, 0.385926, -0.047493, -0.057186, -0.343883, 0.709727, -0.832797, -0.784964, -0.375005, 0.593473, -0.652067, -0.273707, 0.356327, -0.527614, 0.111199, 0.111199, 0.111199, 0.109161, 0.109161, 0.114952, 0.115733, 0.115733, 0.115733, 0.400282]"
O=c1cc(C2=NNC(=Cc3ccccc3)N2)[nH]c(=O)[nH]1,"[-0.674026, 0.636351, -0.404838, 0.241912, 0.237741, -0.312926, -0.21373, 0.326717, -0.450856, 0.150052, -0.163713, -0.10014, -0.130374, -0.10014, -0.163713, -0.386408, -0.40707, 0.737436, -0.701295, -0.478845, 0.19507, 0.349139, 0.139491, 0.104259, 0.104086, 0.103502, 0.104086, 0.104259, 0.37688, 0.375405, 0.401683]"
CC(C)CCC(C)([NH3+])c1noc(C(F)(F)F)n1,"[-0.364759, 0.131963, -0.365604, -0.164207, -0.22607, 0.285346, -0.431716, -0.499163, 0.270849, -0.221837, -0.033342, 0.2027, 0.721202, -0.221019, -0.210889, -0.221418, -0.381771, 0.100201, 0.101371, 0.103554, 0.042779, 0.105313, 0.102209, 0.105614, 0.080222, 0.085597, 0.106949, 0.114094, 0.150401, 0.153013, 0.150879, 0.405476, 0.41581, 0.406253]"
N#Cc1c(N2CCCC2=O)sc2c1CCCCC2,"[-0.56195, 0.350183, -0.152546, 0.123131, -0.142852, -0.012657, -0.120031, -0.267985, 0.564076, -0.597004, 0.018808, -0.024607, 0.023275, -0.142326, -0.114149, -0.132227, -0.110913, -0.138571, 0.092312, 0.092312, 0.094478, 0.094478, 0.137221, 0.137221, 0.088787, 0.088787, 0.07196, 0.07196, 0.068153, 0.068153, 0.072017, 0.072017, 0.094245, 0.094245]"
S(=O)(=O)(c1ccc(C)cc1)c1c(=O)c2c(n(C)c1O)cccc2,"[1.154357, -0.690935, -0.690935, -0.121821, -0.066971, -0.159617, 0.194885, -0.385831, -0.159617, -0.066971, -0.460981, 0.436779, -0.596967, -0.115776, 0.171282, -0.065734, -0.244817, 0.480412, -0.470372, -0.191529, -0.048088, -0.109953, -0.075519, 0.123525, 0.128921, 0.127678, 0.127678, 0.127678, 0.128921, 0.123525, 0.149229, 0.149229, 0.149229, 0.457204, 0.140008, 0.11853, 0.120551, 0.112812]"
[O-]C(=O)[C@]1(C)[C@@H]2[C@@](C)([C@H](CC([O-])=O)C(=C)[C@H](O)C2)CCC1,"[-0.832836, 0.68622, -0.83442, 0.033043, -0.360096, -0.05202, 0.135529, -0.38489, -0.036271, -0.310327, 0.746952, -0.829464, -0.869623, 0.061832, -0.407095, 0.218707, -0.64915, -0.21434, -0.16867, -0.115816, -0.159897, 0.113846, 0.108636, 0.110109, 0.057642, 0.108038, 0.110888, 0.109285, 0.06418, 0.102111, 0.119734, 0.142737, 0.141011, 0.043186, 0.425135, 0.088968, 0.082038, 0.062446, 0.07975, 0.07023, 0.062857, 0.068745, 0.07106]"
Nc1nc(N)nc(SCCS(=O)(=O)[O-])n1,"[-0.669386, 0.666791, -0.719321, 0.666791, -0.669386, -0.640246, 0.430482, -0.086519, -0.104654, -0.312513, 1.347451, -0.79455, -0.79455, -0.786173, -0.640246, 0.391682, 0.391682, 0.391682, 0.391682, 0.107005, 0.107005, 0.162645, 0.162645]"
Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(N)=O)c1C,"[-0.376798, 0.214637, -0.477851, 0.051688, 0.164798, -0.17014, -0.114414, 0.083225, -0.108891, 0.105209, -0.098066, -0.210659, 0.203821, -0.493686, 0.778081, -0.760419, -0.736501, -0.086048, -0.320948, 0.130998, 0.130998, 0.130998, 0.164574, 0.147411, 0.156691, 0.362455, 0.389962, 0.389962, 0.116304, 0.116304, 0.116304]"
C[NH+]1CCC(n2c(C(C)(C)[NH3+])nc3cccnc23)CC1,"[-0.244636, 0.028188, -0.032074, -0.211333, 0.122867, -0.133216, 0.240499, 0.328609, -0.439636, -0.439636, -0.502345, -0.50645, 0.112591, -0.099546, -0.158008, 0.087574, -0.394411, 0.231789, -0.211333, -0.032074, 0.143043, 0.143043, 0.143043, 0.333897, 0.122166, 0.122166, 0.109708, 0.109708, 0.08226, 0.149245, 0.149245, 0.149245, 0.149245, 0.149245, 0.149245, 0.409147, 0.409147, 0.409147, 0.136725, 0.12532, 0.09484, 0.109708, 0.109708, 0.122166, 0.122166]"
C[NH+](CC[NH3+])C1CCN(C(=O)OCc2ccccc2)C1,"[-0.258906, -0.001896, -0.082492, 0.016972, -0.442686, 0.12004, -0.206057, -0.001971, -0.200771, 0.679001, -0.692388, -0.305128, 0.033606, 0.065683, -0.148465, -0.095538, -0.106868, -0.095538, -0.148465, -0.076756, 0.154309, 0.154309, 0.154309, 0.329138, 0.133148, 0.133148, 0.121019, 0.121019, 0.403823, 0.403823, 0.403823, 0.118373, 0.115964, 0.115964, 0.0791, 0.0791, 0.086955, 0.086955, 0.115249, 0.108662, 0.108398, 0.108662, 0.115249, 0.099061, 0.099061]"
S(C1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O2)CCCC,"[-0.050871, 0.396973, -0.615755, 0.279237, 0.085462, -0.289844, 0.157923, -0.631514, 0.133584, -0.638178, 0.087422, 0.050783, -0.613855, -0.375654, -0.132736, -0.114359, -0.074952, -0.328206, 0.07047, 0.103425, 0.069828, 0.435428, 0.070149, 0.451085, 0.07622, 0.073687, 0.073687, 0.431941, 0.10779, 0.10779, 0.085568, 0.085568, 0.066488, 0.066488, 0.099643, 0.099643, 0.099643]"
Cc1nc(Br)c(C(=O)[O-])c(C(=O)[O-])c1C,"[-0.403788, 0.291539, -0.461743, 0.23813, -0.132969, -0.159194, 0.706811, -0.796945, -0.801928, -0.057684, 0.699031, -0.793064, -0.791783, 0.044928, -0.359458, 0.133071, 0.133071, 0.133071, 0.126301, 0.126301, 0.126301]"
COC(=O)C1C2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1,"[-0.130955, -0.254297, 0.641671, -0.617723, -0.284419, 0.030317, 0.030317, -0.212736, -0.049311, 0.07037, -0.144684, -0.091529, -0.10624, -0.091529, -0.144684, 0.586502, -0.671057, -0.212736, -0.049311, 0.07037, -0.144684, -0.091529, -0.10624, -0.091529, -0.144684, 0.11413, 0.11413, 0.11413, 0.156807, 0.118879, 0.118879, 0.096142, 0.096142, 0.111184, 0.10725, 0.107537, 0.10725, 0.111184, 0.096142, 0.096142, 0.111184, 0.10725, 0.107537, 0.10725, 0.111184]"
CCCCC([NH3+])(C(=O)OC)c1cncc(Br)c1,"[-0.326913, -0.073023, -0.128074, -0.22511, 0.136405, -0.485388, 0.547271, -0.537408, -0.217802, -0.136326, -0.008629, 0.06506, -0.359506, 0.061124, 0.071599, -0.100908, -0.113615, 0.099528, 0.099528, 0.099528, 0.068725, 0.068725, 0.075072, 0.075072, 0.124554, 0.124554, 0.408296, 0.408296, 0.408296, 0.123797, 0.123797, 0.123797, 0.117945, 0.120555, 0.161173]"
o1c(C2[NH2+]C(c3occc3)CC(O)(C)C2CCC)ccc1,"[-0.171095, 0.150273, 0.07596, -0.254777, 0.095527, 0.137347, -0.156073, 0.021271, -0.208664, -0.232978, -0.299657, 0.384898, -0.619779, -0.445656, -0.111642, -0.144185, -0.07138, -0.324553, -0.219169, -0.202897, 0.023065, 0.123328, 0.356009, 0.361965, 0.131154, 0.135126, 0.151054, 0.166621, 0.125066, 0.111261, 0.431347, 0.127196, 0.122416, 0.130421, 0.096155, 0.075239, 0.063596, 0.061519, 0.065202, 0.100068, 0.099146, 0.096943, 0.164571, 0.149273, 0.129488]"
Oc1cc2c(cc1)[C@]1(C)[C@]3(C)[C@@H]([N@H+](C)CC1)CCC[C@H]3C2,"[-0.589508, 0.328092, -0.29717, 0.084884, -0.02797, -0.116014, -0.268168, 0.109039, -0.396652, 0.064193, -0.395053, 0.056125, 0.046913, -0.247085, -0.038635, -0.213478, -0.189518, -0.114109, -0.16213, -0.0128, -0.191922, 0.474542, 0.132422, 0.105466, 0.138585, 0.12274, 0.116719, 0.112775, 0.117134, 0.120595, 0.118431, 0.086147, 0.33561, 0.138382, 0.141371, 0.13867, 0.110426, 0.110122, 0.11127, 0.092271, 0.09778, 0.090289, 0.077472, 0.074296, 0.079892, 0.080798, 0.059634, 0.089598, 0.09753]"
O(CC1C(O)C[NH+](Cc2c3c([nH]c2)C([NH3+])NC=[NH+]3)C1)C,"[-0.266837, 0.03248, -0.089339, 0.22758, -0.629336, -0.109305, 0.045483, -0.085216, -0.110939, 0.061091, -0.021237, -0.209211, -0.042413, 0.27347, -0.517861, -0.324248, 0.279961, -0.250234, -0.076621, -0.134978, 0.060084, 0.072721, 0.093152, 0.042586, 0.395551, 0.124024, 0.128087, 0.315362, 0.148321, 0.145059, 0.37668, 0.158168, 0.139537, 0.405514, 0.407789, 0.411276, 0.410562, 0.183968, 0.38192, 0.121936, 0.134876, 0.107463, 0.091119, 0.091956]"
COC(=O)N1[C@@H]2C=C[C@@H](CC2)[C@@H]1c1ccc(N)cc1,"[-0.118754, -0.271127, 0.687446, -0.716225, -0.26886, 0.144964, -0.168666, -0.114289, -0.014208, -0.14741, -0.179926, 0.076286, 0.003769, -0.134215, -0.234951, 0.286112, -0.744016, -0.234951, -0.134215, 0.10807, 0.10807, 0.10807, 0.077202, 0.120736, 0.109026, 0.083956, 0.079978, 0.079978, 0.087185, 0.087185, 0.060191, 0.107045, 0.126179, 0.35357, 0.35357, 0.126179, 0.107045]"
O=c1ccc(=O)n2n1CN(c1ccc(Cl)c(Cl)c1)C2,"[-0.641993, 0.498662, -0.150651, -0.155762, 0.496174, -0.640119, -0.060286, -0.061201, 0.05833, -0.188811, 0.201677, -0.19368, -0.121078, 0.062473, -0.126104, 0.109901, -0.110105, -0.259384, 0.062663, 0.177519, 0.184565, 0.111855, 0.100213, 0.143373, 0.142308, 0.156612, 0.096825, 0.106023]"
O=C(O[C@H](c1ccc(OC(=O)C)cc1)c1ccccc1)OC,"[-0.642656, 0.789995, -0.339143, 0.130952, 0.034618, -0.110607, -0.195191, 0.252925, -0.32687, 0.743375, -0.644094, -0.526487, -0.195191, -0.110607, 0.028545, -0.140906, -0.089437, -0.104599, -0.089437, -0.140906, -0.288688, -0.12358, 0.08545, 0.124365, 0.149275, 0.181423, 0.181423, 0.181423, 0.149275, 0.124365, 0.115179, 0.109626, 0.108679, 0.109626, 0.115179, 0.117568, 0.117568, 0.117568]"
CC1=CCCC2(C)CC3OC(=O)C(C[NH+]4CCCC4)C3C=C12,"[-0.370574, 0.082513, -0.171205, -0.110767, -0.176432, 0.16838, -0.384241, -0.248031, 0.187228, -0.343628, 0.625866, -0.58729, -0.177354, -0.058275, 0.031718, -0.042422, -0.139189, -0.139189, -0.042422, -0.043587, -0.186873, -0.001451, 0.113513, 0.113513, 0.113513, 0.097654, 0.080751, 0.080751, 0.080505, 0.080505, 0.110436, 0.110436, 0.110436, 0.099577, 0.099577, 0.065537, 0.171281, 0.128234, 0.128234, 0.332515, 0.111783, 0.111783, 0.087576, 0.087576, 0.087576, 0.087576, 0.111783, 0.111783, 0.097587, 0.115233]"
O=C(OC)N1[N][C](c2ccccc2)[C@@H]1c1ccccc1,"[-0.649249, 0.686937, -0.254323, -0.12409, -0.158514, -0.349884, 0.181295, 0.021591, -0.105191, -0.095676, -0.072539, -0.095676, -0.105191, -0.000723, 0.052642, -0.13355, -0.093025, -0.095916, -0.093025, -0.13355, 0.116497, 0.116497, 0.116497, 0.114511, 0.117448, 0.111612, 0.117448, 0.114511, 0.13506, 0.113736, 0.110744, 0.108616, 0.110744, 0.113736]"
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]"
CC(C(=O)[O-])C1NC(=O)C1NC(=O)OCc1ccccc1,"[-0.338884, -0.118397, 0.700287, -0.814058, -0.814904, 0.107965, -0.429129, 0.540033, -0.653829, 0.003147, -0.460557, 0.742546, -0.697768, -0.323784, 0.033511, 0.063966, -0.148879, -0.095325, -0.106964, -0.095325, -0.148879, 0.108148, 0.108148, 0.108148, 0.097764, 0.081986, 0.338917, 0.112544, 0.372846, 0.086846, 0.086846, 0.115214, 0.10744, 0.107725, 0.10744, 0.115214]"
COc1ccc(F)cc1C1(C[NH3+])NC(=O)NC1=O,"[-0.139842, -0.196852, 0.201914, -0.198715, -0.198851, 0.271901, -0.170272, -0.249161, -0.0594, 0.118919, -0.022313, -0.427378, -0.500154, 0.732655, -0.675889, -0.510882, 0.544787, -0.546736, 0.109377, 0.109377, 0.109377, 0.140711, 0.152595, 0.15614, 0.121561, 0.121561, 0.393175, 0.393175, 0.393175, 0.394758, 0.431289]"
CC1C=c2c(nc3nnc(SCc4ccccc4)n3c2=O)S1,"[-0.358531, 0.055819, 0.042664, -0.160789, 0.246455, -0.475456, 0.444306, -0.396397, -0.338091, 0.254152, -0.025731, -0.185664, 0.104075, -0.147077, -0.093999, -0.100729, -0.093999, -0.147077, -0.211984, 0.575263, -0.504623, -0.019075, 0.130672, 0.130672, 0.130672, 0.156835, 0.174226, 0.125171, 0.125171, 0.116836, 0.110107, 0.109182, 0.110107, 0.116836]"
O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCOCC1,"[-0.639014, 0.450492, 0.101891, -0.222529, 0.60344, -0.616793, -0.121636, -0.068553, -0.091397, -0.039303, -0.131355, 0.095627, -0.096713, 0.065938, -0.134165, -0.085451, -0.097195, -0.083488, -0.134721, -0.114115, -0.060681, 0.044264, -0.351129, 0.054284, -0.078014, 0.124143, 0.122223, 0.120398, 0.121015, 0.115412, 0.112484, 0.111014, 0.112484, 0.115412, 0.099672, 0.099672, 0.074261, 0.074261, 0.074261, 0.074261, 0.099672, 0.099672]"
O=C1c2ccccc2C2N1CCC1CCc3ccccc3N21,"[-0.638307, 0.509403, -0.101473, -0.078616, -0.099765, -0.066933, -0.123755, 0.022959, 0.172159, -0.232364, -0.006633, -0.208275, 0.13421, -0.178603, -0.151507, 0.017605, -0.144327, -0.147798, -0.092371, -0.209789, 0.132655, -0.231469, 0.118798, 0.113197, 0.117173, 0.109957, 0.066289, 0.088458, 0.088458, 0.103253, 0.103253, 0.040529, 0.086299, 0.086299, 0.085621, 0.085621, 0.108008, 0.103476, 0.10488, 0.113419]"
COc1cc(OC)c(-c2cc(N)c(=O)[nH]n2)c(OC)c1,"[-0.12532, -0.238153, 0.327523, -0.413969, 0.280563, -0.223269, -0.123573, -0.267601, 0.232918, -0.304207, 0.210821, -0.610748, 0.452704, -0.70842, -0.164465, -0.378379, 0.280563, -0.223269, -0.123573, -0.413969, 0.108545, 0.108545, 0.108545, 0.146588, 0.107544, 0.107544, 0.107544, 0.161474, 0.37021, 0.37021, 0.367858, 0.107544, 0.107544, 0.107544, 0.146588]"
CC(C)(C)C1CCCCC1NS(=O)(=O)CC(=O)[O-],"[-0.387702, 0.24043, -0.387702, -0.387702, -0.077977, -0.145648, -0.125499, -0.11351, -0.178557, 0.167459, -0.58641, 1.284438, -0.674725, -0.674725, -0.494827, 0.773015, -0.804803, -0.815014, 0.108768, 0.108768, 0.108768, 0.108768, 0.108768, 0.108768, 0.108768, 0.108768, 0.108768, 0.060464, 0.07165, 0.07165, 0.068095, 0.068095, 0.066119, 0.066119, 0.077331, 0.077331, 0.044814, 0.331568, 0.20366, 0.20366]"
[NH3+]CC1(c2c(Cl)cccc2Cl)CCOCC1,"[-0.416878, -0.008132, 0.110599, -0.077769, 0.116583, -0.088393, -0.168931, -0.04363, -0.168931, 0.116583, -0.088393, -0.254052, 0.080819, -0.363046, 0.080819, -0.254052, 0.39151, 0.39151, 0.39151, 0.099377, 0.099377, 0.136585, 0.12609, 0.136585, 0.101566, 0.101566, 0.061999, 0.061999, 0.061999, 0.061999, 0.101566, 0.101566]"
Brc1ncccc1NCc1cccs1,"[-0.13655, 0.152721, -0.411893, 0.064211, -0.12701, -0.147744, 0.163877, -0.363256, -0.000219, 0.002432, -0.187203, -0.121242, -0.20059, 0.038884, 0.091883, 0.130451, 0.122682, 0.312247, 0.097913, 0.097913, 0.136123, 0.125049, 0.15932]"
CC(C)(C(=O)[O-])C(C)(O)c1cc(F)c(Cl)cc1Cl,"[-0.373968, 0.016427, -0.373968, 0.687898, -0.798365, -0.766248, 0.337996, -0.428158, -0.645225, 0.003527, -0.225447, 0.230335, -0.144139, 0.047592, -0.093888, -0.207779, 0.099241, -0.073314, 0.108685, 0.108685, 0.108685, 0.108685, 0.108685, 0.108685, 0.126527, 0.126527, 0.126527, 0.370314, 0.148705, 0.156774]"
S=C(NC)[C@]1(c2cnccc2)/C(=C/C#N)CCCC1,"[-0.702716, 0.307198, -0.192671, -0.192078, 0.007814, 0.038529, 0.075887, -0.432831, 0.099621, -0.128789, -0.081775, 0.144879, -0.253614, 0.389794, -0.551782, -0.18564, -0.116077, -0.119512, -0.173928, 0.357533, 0.121413, 0.121413, 0.121413, 0.095173, 0.092995, 0.127304, 0.114687, 0.177591, 0.112265, 0.112265, 0.077841, 0.077841, 0.078851, 0.078851, 0.100127, 0.100127]"
Cc1ccc(CN(C)C(=O)C(C)(C)n2cc(Br)cn2)o1,"[-0.4116, 0.278837, -0.285614, -0.244025, 0.186158, -0.096904, -0.101609, -0.231886, 0.434068, -0.608286, 0.190726, -0.41158, -0.396682, 0.136914, -0.124165, -0.008449, -0.088902, -0.060467, -0.33587, -0.230065, 0.136301, 0.1307, 0.142006, 0.156641, 0.149716, 0.105628, 0.118627, 0.124548, 0.130068, 0.113381, 0.138218, 0.12893, 0.137552, 0.117735, 0.123101, 0.143874, 0.160369, 0.152006]"
COc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1N,"[-0.131456, -0.214265, 0.148676, -0.221594, -0.118307, -0.164403, -0.106359, -0.016773, -0.499488, 0.701814, -0.231566, -0.231566, -0.231566, 0.701814, -0.231566, -0.231566, -0.231566, 0.18936, -0.669888, 0.105241, 0.105241, 0.105241, 0.127665, 0.112931, 0.10682, 0.459627, 0.333749, 0.333749]"
O=C([O-])C12C[NH2+]CC1CN(c1nc3ccccc3o1)C2,"[-0.786286, 0.673217, -0.798414, -0.038554, -0.044714, -0.1804, -0.031593, -0.026591, -0.036456, -0.167433, 0.506158, -0.633952, 0.151213, -0.169828, -0.116591, -0.110286, -0.194287, 0.169265, -0.250908, -0.050955, 0.123939, 0.123939, 0.362266, 0.362266, 0.114482, 0.114482, 0.090437, 0.088775, 0.088775, 0.126398, 0.110246, 0.108085, 0.140891, 0.091207, 0.091207]"
N#Cc1nc2ccccc2n1C(=O)C[NH+]1CCc2ccccc2C1,"[-0.405219, 0.2618, 0.28711, -0.420653, 0.154871, -0.139406, -0.093505, -0.06651, -0.174587, 0.118271, -0.158708, 0.556097, -0.468537, -0.213008, 0.018467, -0.040548, -0.183391, 0.061156, -0.153703, -0.095273, -0.102442, -0.144235, 0.023552, -0.080086, 0.140502, 0.122211, 0.124765, 0.15177, 0.193096, 0.193096, 0.334379, 0.121547, 0.121547, 0.110375, 0.110375, 0.11463, 0.109197, 0.107286, 0.117025, 0.143344, 0.143344]"
CC(C(=O)[O-])[NH+]1CCc2c(Cl)cc(Cl)cc2C1,"[-0.376729, 0.009398, 0.67355, -0.788626, -0.780203, -0.021169, -0.029031, -0.182897, -0.004332, 0.121722, -0.11059, -0.233651, 0.1732, -0.129752, -0.223184, 0.076411, -0.076749, 0.127409, 0.126423, 0.137662, 0.129112, 0.329723, 0.117605, 0.116391, 0.11508, 0.11033, 0.159582, 0.151096, 0.148043, 0.134176]"
O=C1[C@@H]([C@@H](c2ccccc2)C=C)C[C@@H](O)[C@H](OC)C1,"[-0.544276, 0.538656, -0.128783, -0.032338, 0.081548, -0.158858, -0.090977, -0.118751, -0.090977, -0.158858, -0.054159, -0.354786, -0.207471, 0.186279, -0.644675, 0.135414, -0.309377, -0.130371, -0.338969, 0.112827, 0.079759, 0.11246, 0.107005, 0.107553, 0.107005, 0.11246, 0.099802, 0.136793, 0.136793, 0.100503, 0.100503, 0.052855, 0.430391, 0.065214, 0.097531, 0.097531, 0.097531, 0.133607, 0.133607]"
N1=C(Nc2ccccc2)N(CCc2ccccc2)[C@@H](C)C1,"[-0.649637, 0.474427, -0.424912, 0.243355, -0.209696, -0.086288, -0.13555, -0.0845, -0.20805, -0.272817, -0.017117, -0.197767, 0.108346, -0.160766, -0.099476, -0.119781, -0.098307, -0.160208, 0.162605, -0.39126, -0.015191, 0.345851, 0.130514, 0.108001, 0.104746, 0.110479, 0.106836, 0.066127, 0.09712, 0.092642, 0.089197, 0.11086, 0.105867, 0.106271, 0.105436, 0.11215, 0.046302, 0.125532, 0.10914, 0.120937, 0.076704, 0.071877]"
O=c1ccc2cc(Cl)ccc2n1C[NH+]1CC[NH2+]CC1,"[-0.624053, 0.527058, -0.254225, -0.033081, 0.023795, -0.184042, 0.140549, -0.138646, -0.11566, -0.180641, 0.155843, -0.170237, 0.025134, -0.036873, -0.078778, -0.037336, -0.19589, -0.037336, -0.078778, 0.157135, 0.152382, 0.152341, 0.145336, 0.154665, 0.153458, 0.153458, 0.32648, 0.145519, 0.145519, 0.138979, 0.138979, 0.379976, 0.379976, 0.138979, 0.138979, 0.145519, 0.145519]"
COc1ccc(C(C)C(=O)[O-])c(Br)c1,"[-0.129938, -0.241641, 0.277534, -0.240087, -0.109322, 0.017057, -0.089577, -0.335652, 0.699653, -0.85709, -0.817677, 0.084322, -0.107447, -0.274687, 0.106324, 0.106324, 0.106324, 0.134405, 0.121283, 0.096624, 0.101776, 0.101776, 0.101776, 0.14794]"
Cc1ccc(-n2nc(C(=O)OC(C)(C)C)[nH]c2=O)cc1,"[-0.375217, 0.150863, -0.141153, -0.174614, 0.159541, 0.001491, -0.3211, 0.176953, 0.568228, -0.536445, -0.323258, 0.454142, -0.434278, -0.434278, -0.434278, -0.396225, 0.6164, -0.65295, -0.174614, -0.141153, 0.119661, 0.119661, 0.119661, 0.117481, 0.119228, 0.130085, 0.130085, 0.130085, 0.130085, 0.130085, 0.130085, 0.130085, 0.130085, 0.130085, 0.408775, 0.119228, 0.117481]"
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]"
O=C(C1=C(O)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.657057, 0.568051, -0.43942, 0.352952, -0.425336, -0.028997, -0.102056, -0.063531, -0.070742, -0.062632, -0.122501, 1.138832, -0.638519, -0.638519, -0.149265, -0.067582, 0.041258, -0.346312, 0.041258, -0.067582, 0.469133, 0.156293, 0.128648, 0.130653, 0.144962, 0.097999, 0.097999, 0.079003, 0.079003, 0.079003, 0.079003, 0.097999, 0.097999]"
P(=O)(OC1CC(C)(C)N(O)C(C)(C)C1)(N1CC1)N1CC1,"[1.258488, -0.72419, -0.47376, 0.268834, -0.267224, 0.281895, -0.410436, -0.393994, -0.114295, -0.413587, 0.28386, -0.408326, -0.407925, -0.269949, -0.392911, -0.068374, -0.093476, -0.420405, -0.057863, -0.090822, 0.053442, 0.103693, 0.092182, 0.110236, 0.112976, 0.110531, 0.108186, 0.113618, 0.110854, 0.342443, 0.108552, 0.116199, 0.107418, 0.11011, 0.102897, 0.121018, 0.094583, 0.099961, 0.104683, 0.103646, 0.09416, 0.097916, 0.102338, 0.100864, 0.094403, 0.097548]"
CCOC1CC([NH2+]C2CCCCCCC2)C1OC,"[-0.377206, 0.111805, -0.354725, 0.146201, -0.275205, 0.093861, -0.267812, 0.151888, -0.186463, -0.10676, -0.121426, -0.125965, -0.121426, -0.10676, -0.186463, 0.0842, -0.305776, -0.126529, 0.114269, 0.114269, 0.114269, 0.060824, 0.060824, 0.065247, 0.121558, 0.121558, 0.101939, 0.360064, 0.360064, 0.080375, 0.090538, 0.090538, 0.069115, 0.069115, 0.064498, 0.064498, 0.063519, 0.063519, 0.064498, 0.064498, 0.069115, 0.069115, 0.090538, 0.090538, 0.086784, 0.09629, 0.09629, 0.09629]"
CCOC1COCC1NC(=O)c1scc2c1OCCO2,"[-0.365112, 0.11778, -0.361734, 0.129215, -0.004218, -0.342413, 0.011368, 0.094319, -0.413719, 0.605798, -0.671944, -0.26467, 0.088142, -0.313495, 0.155392, 0.13451, -0.236223, 0.016496, 0.021319, -0.257031, 0.114034, 0.114034, 0.114034, 0.053594, 0.053594, 0.064638, 0.077072, 0.077072, 0.082069, 0.082069, 0.080913, 0.349829, 0.194898, 0.100733, 0.100733, 0.098451, 0.098451]"
O=C(NN=C1OCC=C1)c1ccc(N2CCOCC2)cc1,"[-0.691183, 0.534032, -0.236062, -0.406836, 0.392092, -0.314195, 0.048777, -0.043639, -0.246878, -0.111644, -0.0932, -0.208382, 0.198606, -0.140241, -0.068097, 0.050215, -0.361489, 0.051123, -0.072696, -0.220518, -0.079734, 0.317858, 0.113032, 0.112621, 0.156208, 0.197067, 0.118832, 0.120887, 0.075555, 0.096083, 0.061791, 0.086185, 0.08071, 0.061255, 0.109191, 0.078314, 0.118883, 0.115478]"
[O-]C(=O)C1=CC[C@H]2N1C(=O)[C@H]2NC(=O)Cc1ccccc1,"[-0.814437, 0.699412, -0.80542, 0.016793, -0.182939, -0.149114, 0.074021, -0.283899, 0.531929, -0.512755, -0.014336, -0.417258, 0.623591, -0.685736, -0.327964, 0.12443, -0.165112, -0.095261, -0.112552, -0.093725, -0.163917, 0.145979, 0.096147, 0.100943, 0.083692, 0.12493, 0.351808, 0.151959, 0.142823, 0.116478, 0.108127, 0.107567, 0.107237, 0.116559]"
C[NH+]1CC2(CC(NC(=O)OC(C)(C)C)CC[NH2+]2)C1,"[-0.250812, 0.066022, -0.147828, 0.245894, -0.297303, 0.195667, -0.508967, 0.757432, -0.685395, -0.386691, 0.456983, -0.433156, -0.433156, -0.433156, -0.224466, 0.009601, -0.254873, -0.147828, 0.146374, 0.146374, 0.146374, 0.346486, 0.168897, 0.168897, 0.133349, 0.133349, 0.066609, 0.339068, 0.125247, 0.125247, 0.125247, 0.125247, 0.125247, 0.125247, 0.125247, 0.125247, 0.125247, 0.114797, 0.114797, 0.11578, 0.11578, 0.375043, 0.375043, 0.168897, 0.168897]"
O=C(OCC)C1Nc2c(cccc2)N(C)n2c1ccc2,"[-0.580652, 0.615323, -0.285005, 0.127881, -0.365455, -0.02003, -0.430251, 0.17598, 0.024915, -0.167632, -0.142579, -0.096944, -0.210514, -0.053842, -0.252116, 0.088747, 0.035407, -0.271372, -0.228461, -0.13415, 0.074201, 0.072128, 0.117708, 0.123568, 0.120304, 0.09702, 0.32033, 0.120399, 0.107503, 0.107395, 0.131433, 0.125874, 0.111281, 0.123257, 0.141475, 0.137147, 0.139727]"
O=c1c(I)cc(F)cn1CC1CCOCO1,"[-0.667659, 0.468285, -0.089968, -0.047931, -0.156576, 0.223697, -0.151149, -0.103585, -0.023751, -0.099099, 0.189704, -0.245975, 0.08999, -0.392336, 0.232411, -0.360052, 0.188088, 0.184385, 0.119082, 0.119082, 0.046985, 0.108329, 0.108329, 0.066553, 0.066553, 0.063303, 0.063303]"
Cc1sc2nc(-c3ccncc3)c(N)n2c1-c1ccco1,"[-0.354811, 0.042603, 0.01309, 0.214334, -0.561168, -0.005484, 0.126717, -0.188954, 0.112203, -0.445442, 0.108014, -0.18482, 0.263532, -0.688104, -0.094737, 0.021637, 0.151924, -0.210924, -0.196658, 0.029034, -0.158768, 0.136566, 0.136566, 0.136566, 0.135311, 0.095123, 0.095123, 0.135311, 0.336908, 0.336908, 0.165224, 0.154315, 0.142862]"
CN(C)C(=O)Sc1cnc2nc(C#N)c(C#N)n2c1,"[-0.219597, -0.043337, -0.219597, 0.443982, -0.59711, -0.105513, -0.010009, 0.148444, -0.395406, 0.452187, -0.483019, 0.149359, 0.297236, -0.404935, 0.012829, 0.281349, -0.411948, 0.001104, 0.044582, 0.122055, 0.122055, 0.122055, 0.122055, 0.122055, 0.122055, 0.137386, 0.189683]"
C=CCC(=O)OCC(=O)Nc1ccccc1Cl,"[-0.3468, -0.013917, -0.30087, 0.671678, -0.598534, -0.290748, -0.084753, 0.575209, -0.640307, -0.428725, 0.176371, -0.174962, -0.092286, -0.089463, -0.155625, 0.062763, -0.111132, 0.141836, 0.141836, 0.094592, 0.153634, 0.153634, 0.134822, 0.134822, 0.375463, 0.141188, 0.114627, 0.118732, 0.136915]"
COC(=O)c1sccc1NS(=O)(=O)CC#N,"[-0.124009, -0.255205, 0.59853, -0.584549, -0.298021, 0.094146, -0.119712, -0.217969, 0.291954, -0.504671, 1.23884, -0.57926, -0.57926, -0.401521, 0.401832, -0.490811, 0.110789, 0.110789, 0.110789, 0.183984, 0.153232, 0.355985, 0.252059, 0.252059]"
COc1c(OC)c(OC)c2c(c1OC)C1C=C(C)C2CC1,"[-0.129509, -0.225284, 0.032439, 0.050645, -0.225284, -0.129509, 0.071158, -0.228449, -0.126892, -0.036296, -0.060294, 0.10347, -0.228449, -0.126892, -0.051925, -0.075421, 0.165832, -0.372484, -0.086228, -0.292158, -0.261165, 0.09757, 0.09757, 0.09757, 0.09757, 0.09757, 0.09757, 0.098022, 0.098022, 0.098022, 0.098022, 0.098022, 0.098022, 0.083492, 0.08782, 0.108852, 0.108852, 0.108852, 0.092441, 0.118217, 0.118217, 0.1162, 0.1162]"
CCC(C)Oc1cccc(NC(=O)C(CC)C[NH3+])c1,"[-0.319813, -0.141093, 0.24773, -0.406943, -0.321302, 0.29442, -0.266562, -0.049752, -0.249315, 0.270861, -0.412983, 0.576182, -0.624151, -0.160589, -0.096484, -0.32609, 0.034913, -0.435456, -0.336443, 0.10194, 0.10194, 0.10194, 0.079844, 0.079844, 0.045648, 0.122556, 0.122556, 0.122556, 0.129036, 0.112716, 0.119724, 0.343588, 0.122852, 0.082921, 0.082921, 0.105, 0.105, 0.105, 0.097737, 0.097737, 0.394827, 0.394827, 0.394827, 0.15533]"
Cl[C@H]1C=C2[C@H]3[N@H+](Cc4c(cc5c(c4)OCO5)[C@@H]3[C@@H]1O)CC2,"[-0.236293, 0.080552, -0.214977, 0.072513, 0.055454, -0.01884, -0.074874, 0.015518, 0.031258, -0.245413, 0.162711, 0.156328, -0.24939, -0.278531, 0.223835, -0.275088, -0.110176, 0.192432, -0.596229, -0.025743, -0.18506, 0.11204, 0.131452, 0.107451, 0.349381, 0.126278, 0.137237, 0.149907, 0.155533, 0.088749, 0.091924, 0.096316, 0.065973, 0.44689, 0.117401, 0.117729, 0.117577, 0.108175]"
S(=O)(=O)(c1ccc(C#CC(=O)c2cc(OC)ccc2)cc1)C,"[1.208343, -0.687805, -0.687358, -0.114411, -0.06821, -0.105623, 0.134292, -0.004487, -0.195506, 0.503129, -0.543031, -0.023358, -0.211211, 0.265388, -0.238893, -0.133201, -0.203858, -0.062128, -0.132811, -0.104349, -0.070377, -0.556704, 0.135465, 0.143365, 0.132357, 0.115679, 0.104334, 0.104428, 0.139819, 0.12214, 0.111464, 0.143332, 0.13937, 0.210617, 0.219201, 0.210595]"
O=C([O-])C=C1C=C(c2ccccc2Br)CC1,"[-0.819177, 0.729583, -0.880831, -0.388947, 0.18275, -0.225957, 0.101041, 0.020259, -0.127443, -0.094578, -0.0854, -0.142464, 0.067356, -0.140237, -0.173194, -0.156735, 0.124745, 0.137271, 0.123617, 0.111803, 0.119387, 0.128885, 0.096623, 0.096623, 0.097511, 0.097511]"
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]"
CC(C)(C[NH3+])COc1ccccc1Br,"[-0.398965, 0.172509, -0.398252, -0.026204, -0.437148, 0.004381, -0.22303, 0.213918, -0.228962, -0.070555, -0.123668, -0.126561, -0.002089, -0.120166, 0.118638, 0.118638, 0.118638, 0.118638, 0.118638, 0.118638, 0.105106, 0.105106, 0.397894, 0.397894, 0.397894, 0.078652, 0.078652, 0.136194, 0.113701, 0.114664, 0.127208]"
CCn1cc(C([NH3+])C2(c3ccccc3)CCC2)cn1,"[-0.351454, -0.003699, 0.191146, -0.125217, -0.075195, 0.130197, -0.459594, 0.051267, 0.041732, -0.148636, -0.095701, -0.110494, -0.09359, -0.15263, -0.177471, -0.123062, -0.199022, -0.050878, -0.426868, 0.121338, 0.114748, 0.113844, 0.091949, 0.093739, 0.173973, 0.108345, 0.375886, 0.382073, 0.405869, 0.117429, 0.107417, 0.106984, 0.104157, 0.113343, 0.077279, 0.088564, 0.080714, 0.074856, 0.088631, 0.093548, 0.144482]"
O=c1[nH]cc(S(=O)(=O)[O-])cc1Br,"[-0.691822, 0.531381, -0.261222, 0.125749, -0.200014, 1.313304, -0.786359, -0.786359, -0.754135, -0.045573, -0.061753, -0.082964, 0.390368, 0.151535, 0.157864]"
CCN(Cc1nc(CC(C)[NH2+]C)cs1)c1cccc(C)c1,"[-0.353892, 0.020119, -0.232049, -0.09201, 0.193244, -0.469909, 0.242241, -0.257783, 0.210651, -0.405031, -0.176305, -0.203659, -0.282182, 0.063478, 0.178971, -0.214029, -0.078451, -0.20011, 0.179377, -0.373023, -0.251936, 0.111198, 0.111198, 0.111198, 0.070843, 0.070843, 0.102729, 0.102729, 0.121507, 0.121507, 0.076023, 0.129892, 0.129892, 0.129892, 0.357478, 0.357478, 0.133873, 0.133873, 0.133873, 0.191913, 0.121358, 0.103964, 0.109395, 0.118529, 0.118529, 0.118529, 0.114048]"
[NH3+]CCNc1nc2c(Cl)ccc(Cl)c2s1,"[-0.445247, 0.025337, -0.017553, -0.334174, 0.358957, -0.556905, 0.164982, 0.067947, -0.124541, -0.142898, -0.164462, 0.115887, -0.113702, -0.092222, -0.010836, 0.402094, 0.402094, 0.402094, 0.111463, 0.111463, 0.094313, 0.094313, 0.364633, 0.144502, 0.142463]"
S(SC)[C@@H]1[C@H](n2c(=O)[nH]c(=O)cc2)O[C@H](CO)[C@H]1O,"[-0.120436, -0.018449, -0.363323, -0.15526, 0.292122, -0.213886, 0.667818, -0.663653, -0.463481, 0.626377, -0.671526, -0.363333, 0.13109, -0.348719, 0.13722, 0.055859, -0.629695, 0.181248, -0.616372, 0.149811, 0.149811, 0.149811, 0.135203, 0.085325, 0.403677, 0.180312, 0.121291, 0.065078, 0.078829, 0.078829, 0.443001, 0.065768, 0.429653]"
CC(O)c1c(Cl)n(Cc2ccccc2)c2ccc(F)cc12,"[-0.415918, 0.327661, -0.663075, -0.192803, 0.127069, -0.046938, -0.071729, -0.071146, 0.072417, -0.150087, -0.094686, -0.108251, -0.094686, -0.150087, 0.091808, -0.147824, -0.24176, 0.275683, -0.176504, -0.277215, 0.013005, 0.119023, 0.119023, 0.119023, 0.055408, 0.409973, 0.108495, 0.108495, 0.107451, 0.108322, 0.107469, 0.108322, 0.107451, 0.12948, 0.142334, 0.144794]"
O=C(N[C@H]1C(=O)CC[C@@]2(C)c3c(ccc(C)c3)O[C@@H]12)CC[NH+](C)C,"[-0.658663, 0.617547, -0.423906, -0.015438, 0.510987, -0.533734, -0.266088, -0.152004, 0.107712, -0.381673, -0.059677, 0.199647, -0.214851, -0.15568, 0.130055, -0.370757, -0.183392, -0.289888, 0.121491, -0.305619, -0.023888, 0.075914, -0.242738, -0.246404, 0.341844, 0.123264, 0.131253, 0.120117, 0.087244, 0.104901, 0.119961, 0.116839, 0.121559, 0.134296, 0.113859, 0.115541, 0.115648, 0.113142, 0.116988, 0.061428, 0.147602, 0.15962, 0.098972, 0.116493, 0.337437, 0.140388, 0.140662, 0.147031, 0.145616, 0.141316, 0.148025]"
Cn1c(C2CC2)nc2c1CNc1c(C(=O)[O-])noc1-2,"[-0.225535, 0.006961, 0.276267, -0.098695, -0.216895, -0.216895, -0.563955, 0.056292, 0.047864, 0.001995, -0.361505, 0.068694, -0.022236, 0.690894, -0.808459, -0.758866, -0.349584, -0.041242, 0.068226, 0.129827, 0.129827, 0.129827, 0.110164, 0.118877, 0.118877, 0.118877, 0.118877, 0.078042, 0.078042, 0.315439]"
N#Cc1nnn(-c2ccccc2F)c1C(F)(F)F,"[-0.404698, 0.295236, 0.098547, -0.220182, -0.081084, 0.159208, -0.005595, -0.12922, -0.098163, -0.041855, -0.209717, 0.239035, -0.137789, -0.119535, 0.760244, -0.227959, -0.227959, -0.227959, 0.157518, 0.128605, 0.12897, 0.164353]"
[O-]C(=O)[C@H]1N(C(=O)NC2CCCCC2)C(=O)[C@@H]1CCCNC(=[NH2+])N,"[-0.792819, 0.6971, -0.815803, -0.018959, -0.299713, 0.691558, -0.722441, -0.464231, 0.170755, -0.185252, -0.114152, -0.123899, -0.120024, -0.176237, 0.547931, -0.532399, -0.137205, -0.128431, -0.149613, 0.034648, -0.43585, 0.672082, -0.721064, -0.730051, 0.100445, 0.352216, 0.042425, 0.083961, 0.073048, 0.069113, 0.068007, 0.063447, 0.062802, 0.070137, 0.068987, 0.087066, 0.084418, 0.116359, 0.08923, 0.095683, 0.091638, 0.084261, 0.073916, 0.073566, 0.362116, 0.42177, 0.393686, 0.412183, 0.413585]"
O=c1[nH]n(CCc2ccccn2)c(=O)c(Cl)c1Cl,"[-0.656698, 0.507535, -0.277672, 0.041172, -0.040291, -0.227204, 0.277406, -0.197517, -0.02395, -0.156602, 0.10098, -0.436568, 0.432108, -0.624724, -0.004714, -0.005157, -0.015958, -0.006753, 0.401462, 0.109355, 0.109355, 0.112998, 0.112998, 0.133559, 0.117301, 0.128116, 0.089465]"
CN(C)c1cc(I)cc(OC2CC2)c1,"[-0.222634, -0.102357, -0.222873, 0.224035, -0.285722, 0.114814, -0.119329, -0.319197, 0.308241, -0.281261, 0.166169, -0.26606, -0.263623, -0.354127, 0.094824, 0.108021, 0.115933, 0.095549, 0.108106, 0.117479, 0.124969, 0.133634, 0.077764, 0.122314, 0.130608, 0.130241, 0.125326, 0.139156]"
[O-]C(=O)c1c(C)nc2n(CCCCC)ncc2c1N,"[-0.822634, 0.706639, -0.806674, -0.340606, 0.358957, -0.396007, -0.584239, 0.26645, 0.089732, -0.045775, -0.154619, -0.120447, -0.071159, -0.329421, -0.408277, -0.007668, -0.201369, 0.34441, -0.599201, 0.114993, 0.131035, 0.131856, 0.094608, 0.085742, 0.080335, 0.078245, 0.071461, 0.070814, 0.063955, 0.062561, 0.094353, 0.096617, 0.097251, 0.14165, 0.371226, 0.335203]"
Clc1ccc(C(OC)C(C2CC[NH2+]CC2)C)cc1,"[-0.158671, 0.148552, -0.159608, -0.107007, 0.030759, 0.129114, -0.331347, -0.124973, -0.018745, -0.013162, -0.200446, 0.003727, -0.187552, -0.000516, -0.186969, -0.37211, -0.118553, -0.161066, 0.132158, 0.116669, 0.056068, 0.090801, 0.105711, 0.086156, 0.067286, 0.066159, 0.102335, 0.096954, 0.098943, 0.103851, 0.355551, 0.371931, 0.105857, 0.098686, 0.101106, 0.09546, 0.109809, 0.104451, 0.113906, 0.115951, 0.132775]"
O=C([O-])c1cn(-c2ccon2)c(Br)n1,"[-0.809095, 0.688272, -0.813045, 0.035823, -0.075055, -0.022863, 0.299918, -0.312729, 0.091761, -0.017124, -0.338238, 0.27713, -0.005252, -0.501401, 0.152766, 0.175549, 0.173582]"
O=C(Nc1nnc2n1CCCC2)C1CC1c1ccc(F)c(F)c1,"[-0.654961, 0.621401, -0.485779, 0.410894, -0.441835, -0.417786, 0.31599, -0.096745, -0.013628, -0.153776, -0.116246, -0.212277, -0.19436, -0.225845, -0.042025, 0.101223, -0.13975, -0.202583, 0.166066, -0.140767, 0.180978, -0.140717, -0.261857, 0.397059, 0.098541, 0.098541, 0.094462, 0.094462, 0.086729, 0.086729, 0.120191, 0.120191, 0.142877, 0.130945, 0.130945, 0.099809, 0.12538, 0.155438, 0.162091]"
Cc1c2c(C(F)F)cc(SCC(=O)[O-])nc2nn1C,"[-0.401259, 0.17063, -0.153043, 0.039448, 0.408865, -0.219246, -0.224302, -0.217117, 0.262185, -0.141181, -0.287096, 0.749541, -0.821219, -0.828102, -0.462704, 0.319158, -0.517102, 0.227913, -0.25942, 0.14573, 0.14573, 0.14573, 0.079815, 0.138731, 0.135535, 0.135535, 0.142416, 0.142416, 0.142416]"
CCC(CC)(CNC(=O)C1CCC(=O)N1)c1ccc(Cl)cc1,"[-0.319981, -0.130011, 0.071125, -0.130011, -0.319981, -0.029236, -0.385234, 0.535531, -0.666114, 0.042674, -0.140543, -0.269284, 0.620235, -0.729089, -0.426682, 0.050657, -0.114788, -0.166271, 0.148786, -0.161074, -0.166271, -0.114788, 0.100032, 0.100032, 0.100032, 0.0783, 0.0783, 0.0783, 0.0783, 0.100032, 0.100032, 0.100032, 0.072734, 0.072734, 0.319544, 0.091527, 0.097786, 0.097786, 0.131208, 0.131208, 0.369357, 0.117875, 0.133661, 0.133661, 0.117875]"
O=C1OCC2CC3c4ccccc4C12c1ccccc13,"[-0.584994, 0.611959, -0.31282, 0.027613, -0.02757, -0.178063, -0.042454, 0.038287, -0.146106, -0.101447, -0.102381, -0.142617, 0.020858, -0.085434, 0.020858, -0.142617, -0.102381, -0.101447, -0.146106, 0.038287, 0.097869, 0.097869, 0.08441, 0.097422, 0.097422, 0.093631, 0.116652, 0.106676, 0.109048, 0.112601, 0.112601, 0.109048, 0.106676, 0.116652]"
C=C[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-],"[-0.323983, -0.108899, 0.207134, -0.392737, -0.503726, 0.748161, -0.688526, -0.32912, 0.055451, -0.074701, 0.035079, -0.144246, -0.101946, -0.108144, -0.139043, 0.010147, 0.010147, -0.139043, -0.108144, -0.101946, -0.144246, 0.035079, 0.658936, -0.788806, -0.775746, 0.139281, 0.139281, 0.10717, 0.122155, 0.122155, 0.122155, 0.332152, 0.07636, 0.07636, 0.104384, 0.112294, 0.103056, 0.10735, 0.113007, 0.113007, 0.10735, 0.103056, 0.112294]"
CC1C[NH2+]CC(C)[NH+]1C(c1ccccc1)c1ccccc1,"[-0.396865, 0.139352, -0.077713, -0.182629, -0.077713, 0.139352, -0.396865, -0.11718, 0.021793, 0.03982, -0.136888, -0.086634, -0.093825, -0.086634, -0.136888, 0.03982, -0.136888, -0.086634, -0.093825, -0.086634, -0.136888, 0.138226, 0.138226, 0.138226, 0.1077, 0.144787, 0.144787, 0.377236, 0.377236, 0.144787, 0.144787, 0.1077, 0.138226, 0.138226, 0.138226, 0.30655, 0.117729, 0.120296, 0.111361, 0.110644, 0.111361, 0.120296, 0.120296, 0.111361, 0.110644, 0.111361, 0.120296]"
P([O-])([O-])(=O)CO[C@H](Cn1nc2nc(N)[nH]c(=O)c2n1)C,"[1.300779, -1.009888, -1.009888, -1.050561, -0.219024, -0.284222, 0.243999, -0.141894, 0.316542, -0.408377, 0.312136, -0.594268, 0.62336, -0.677842, -0.458689, 0.552546, -0.580145, -0.108973, -0.27874, -0.403003, 0.070749, 0.070749, 0.030014, 0.122334, 0.122334, 0.371853, 0.371853, 0.364113, 0.117384, 0.117384, 0.117384]"
S(c1nc2nc3c([n+]([O-])c2c(=O)[nH]1)cc(OC)cc3)C,"[-0.006454, 0.380856, -0.526711, 0.372261, -0.492158, 0.207342, 0.048212, 0.382347, -0.477432, -0.138669, 0.585581, -0.608425, -0.396963, -0.274282, 0.289389, -0.215928, -0.141487, -0.173286, -0.118762, -0.344929, 0.398179, 0.152555, 0.111562, 0.110768, 0.118096, 0.154776, 0.141767, 0.143878, 0.14466, 0.173259]"
Cc1nc(C[NH+]2CCCC(C)C2)sc1CC#N,"[-0.388522, 0.236096, -0.427509, 0.176674, -0.114832, 0.000387, -0.044765, -0.151837, -0.169794, 0.058076, -0.365382, -0.075518, 0.046891, -0.066447, -0.204548, 0.388737, -0.549005, 0.13555, 0.13555, 0.13555, 0.161138, 0.161138, 0.317193, 0.114587, 0.114587, 0.096377, 0.096377, 0.084852, 0.084852, 0.066634, 0.111644, 0.111644, 0.111644, 0.119106, 0.119106, 0.186884, 0.186884]"
P([O-])(=O)(OCC12CC3CC(C1)CC(C2)C3)OCC[N+](C)(C)C,"[1.460359, -0.922946, -0.953182, -0.4708, 0.043758, 0.119909, -0.20783, 0.045178, -0.19194, 0.045178, -0.20783, -0.19194, 0.045178, -0.20783, -0.19194, -0.487908, 0.075701, -0.095871, 0.257606, -0.269793, -0.269793, -0.269793, 0.05843, 0.05843, 0.074469, 0.074469, 0.042822, 0.068636, 0.068636, 0.042822, 0.074469, 0.074469, 0.068636, 0.068636, 0.042822, 0.074469, 0.074469, 0.068636, 0.068636, 0.081718, 0.081718, 0.121789, 0.121789, 0.148396, 0.148396, 0.148396, 0.148396, 0.148396, 0.148396, 0.148396, 0.148396, 0.148396]"
S(c1nc(N)nc2[nH]cnc12)C(c1ccc([N+]([O-])=O)cc1)(C)C,"[-0.21835, 0.236169, -0.561927, 0.623713, -0.686947, -0.603022, 0.359556, -0.321683, 0.207656, -0.488309, -0.008487, 0.216864, 0.078242, -0.112762, -0.103953, 0.047035, 0.597536, -0.429987, -0.429601, -0.100676, -0.118183, -0.398595, -0.385806, 0.383701, 0.383155, 0.395072, 0.143414, 0.127682, 0.143099, 0.140963, 0.13727, 0.131285, 0.131057, 0.119467, 0.107365, 0.127649, 0.130337]"
Cc1nc(CSc2ncc(C(C)(C)C)s2)no1,"[-0.461972, 0.51649, -0.558241, 0.390405, -0.246226, -0.013755, 0.120192, -0.432749, -0.016523, -0.038848, 0.251269, -0.385234, -0.385234, -0.385234, 0.051559, -0.328841, -0.093044, 0.174583, 0.174583, 0.174583, 0.166776, 0.166776, 0.126833, 0.11465, 0.11465, 0.11465, 0.11465, 0.11465, 0.11465, 0.11465, 0.11465, 0.11465]"
CCS(=O)(=O)NC(C[NH+]1CCc2ccccc2C1)C(C)(C)C,"[-0.295533, -0.28652, 1.271163, -0.679299, -0.679299, -0.571531, 0.100383, -0.129382, 0.008182, -0.04005, -0.191506, 0.058099, -0.150191, -0.099816, -0.102073, -0.144476, 0.02117, -0.094097, 0.224648, -0.393878, -0.393878, -0.393878, 0.120295, 0.120295, 0.120295, 0.183527, 0.183527, 0.351145, 0.074451, 0.126312, 0.126312, 0.254898, 0.130456, 0.130456, 0.113883, 0.113883, 0.116715, 0.109878, 0.1085, 0.123563, 0.138864, 0.138864, 0.119516, 0.119516, 0.119516, 0.119516, 0.119516, 0.119516, 0.119516, 0.119516, 0.119516]"
Cn1ccc(-c2c(CC(=O)[O-])c(C(F)(F)F)nn2C)c1,"[-0.235868, 0.12214, -0.117544, -0.25479, -0.042786, 0.045011, -0.003768, -0.29341, 0.741959, -0.809811, -0.840488, -0.109128, 0.78124, -0.265683, -0.266726, -0.241062, -0.408295, 0.212415, -0.249963, -0.15245, 0.111028, 0.123315, 0.130879, 0.134067, 0.121664, 0.128035, 0.113262, 0.128437, 0.132552, 0.136573, 0.129195]"
CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,"[-0.37209, 0.123403, -0.298158, 0.622649, -0.587569, -0.144106, -0.117966, -0.14312, 0.003494, 0.023813, 0.200325, -0.52517, 0.28853, -0.525418, 0.414635, -0.372796, 0.175864, -0.187465, -0.11682, -0.11682, -0.187465, -0.171045, -0.00728, 0.122638, 0.122638, 0.122638, 0.072037, 0.072037, 0.117162, 0.09368, 0.09368, 0.098145, 0.098145, 0.088257, 0.263084, 0.045253, 0.085329, 0.085329, 0.067465, 0.067465, 0.067465, 0.067465, 0.085329, 0.085329]"
O=C1C(C(=O)/C=C/c2ccccc2)=C(O)C(C)=C1C,"[-0.520331, 0.460626, -0.401415, 0.511178, -0.642831, -0.254197, -0.034359, 0.082556, -0.132854, -0.09851, -0.092933, -0.096567, -0.137921, 0.36792, -0.402141, 0.013101, -0.372907, 0.014962, -0.350475, 0.121941, 0.105216, 0.114595, 0.110282, 0.109837, 0.108602, 0.116665, 0.474567, 0.145565, 0.144052, 0.138537, 0.128296, 0.133954, 0.134987]"
S(=O)(=O)(N)c1cc([N+]([O-])=O)c(NN=C(CC)CC)cc1,"[1.285788, -0.669732, -0.669732, -0.83451, -0.160557, -0.076223, -0.046168, 0.599901, -0.444151, -0.443368, 0.23249, -0.167926, -0.292707, 0.266738, -0.162876, -0.31396, -0.162876, -0.31396, -0.169157, -0.031013, 0.407328, 0.407328, 0.148019, 0.272938, 0.099789, 0.099789, 0.108941, 0.108941, 0.108941, 0.099789, 0.099789, 0.108941, 0.108941, 0.108941, 0.135218, 0.150368]"
Cc1cc(C)c(C[NH+]2CCCC2c2nonc2C)c(C)c1CO,"[-0.376895, 0.1382, -0.23288, 0.134861, -0.38913, -0.073624, -0.099122, -0.029409, -0.02185, -0.124798, -0.171405, 0.092154, 0.062588, -0.209207, 0.069537, -0.291064, 0.232268, -0.392069, 0.087277, -0.396212, -0.093314, 0.111083, -0.64381, 0.119524, 0.124651, 0.122254, 0.112703, 0.121175, 0.1301, 0.122396, 0.148428, 0.128804, 0.300434, 0.105234, 0.115378, 0.094075, 0.09882, 0.115841, 0.103284, 0.145948, 0.160871, 0.150644, 0.154563, 0.131508, 0.138188, 0.125115, 0.068756, 0.050083, 0.428046]"
O=C(OC)/C=C1\C(=O)[C@]2(C)[C@@](C)([C@@H](C)CCC2)CC1,"[-0.625691, 0.655408, -0.234929, -0.133651, -0.30164, 0.058224, 0.424194, -0.51663, 0.025133, -0.373439, 0.116448, -0.377012, 0.027533, -0.365172, -0.153256, -0.115383, -0.166677, -0.191014, -0.162474, 0.112416, 0.11219, 0.123235, 0.176579, 0.114382, 0.112546, 0.124501, 0.112921, 0.112492, 0.1127, 0.050532, 0.108907, 0.105402, 0.101715, 0.070942, 0.070848, 0.063686, 0.073026, 0.070098, 0.0822, 0.085008, 0.095966, 0.114454, 0.103278]"
O=C1c2ccccc2-c2nc3[nH]c(=O)[nH]c(=O)c3n21,"[-0.478846, 0.544999, -0.096857, -0.057502, -0.075605, -0.059887, -0.079986, -0.013411, 0.322816, -0.482503, 0.351638, -0.410758, 0.727401, -0.700189, -0.493547, 0.569324, -0.640233, -0.128472, -0.153603, 0.137202, 0.123499, 0.124016, 0.138516, 0.412831, 0.419157]"
CCCNC(=O)NS(=O)(=O)c1cccc(C)c1,"[-0.329692, -0.095101, 0.031386, -0.465953, 0.726467, -0.732946, -0.60227, 1.239856, -0.625487, -0.625754, -0.122289, -0.093025, -0.08045, -0.121821, 0.168234, -0.375947, -0.128667, 0.104287, 0.101992, 0.102388, 0.075571, 0.079285, 0.06485, 0.083753, 0.355903, 0.377764, 0.133267, 0.126091, 0.127186, 0.126937, 0.126083, 0.12449, 0.123614]"
CCC(CC)[NH2+]C(c1nnco1)c1ccccc1O,"[-0.323751, -0.143857, 0.151795, -0.143857, -0.323751, -0.268931, 0.031071, 0.335142, -0.327966, -0.304053, 0.222384, -0.167615, -0.109385, -0.115903, -0.127833, -0.051115, -0.242747, 0.305566, -0.505131, 0.106784, 0.106784, 0.106784, 0.096353, 0.096353, 0.07804, 0.096353, 0.096353, 0.106784, 0.106784, 0.106784, 0.356013, 0.356013, 0.148381, 0.19107, 0.120612, 0.110319, 0.111934, 0.149272, 0.462167]"
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,"[-0.365434, 0.113334, -0.305944, -0.026374, 0.279776, -0.51904, 0.008964, 0.433804, -0.655971, -0.632966, 0.22351, -0.188091, -0.086332, -0.121548, -0.12088, -0.053419, 0.08087, -0.049083, -0.14477, 0.425921, -0.435096, -0.435096, -0.655309, 0.114583, 0.114583, 0.114583, 0.055891, 0.055891, 0.086533, 0.086533, 0.369911, 0.369911, 0.112542, 0.10794, 0.107662, 0.113649, 0.112272, 0.112272, 0.126352, 0.126352, 0.126352, 0.126352, 0.126352, 0.126352, 0.436308]"
Cc1sc2nc(C(=O)[O-])c(C(=O)[O-])cc2c1Cl,"[-0.359694, 0.063081, -0.003478, 0.172208, -0.423575, 0.109583, 0.669236, -0.785103, -0.796264, -0.111407, 0.704342, -0.79721, -0.811126, -0.07442, -0.025022, 0.003003, -0.080674, 0.139266, 0.139266, 0.139266, 0.128721]"
Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl,"[-0.599254, 0.313563, -0.254298, 1.279795, -0.834309, -0.643694, -0.643694, -0.033086, -0.221515, 1.28544, -0.834401, -0.6615, -0.6615, 0.1255, -0.052902, -0.029304, -0.054325, 0.373922, 0.373922, 0.408388, 0.408388, 0.141682, 0.406593, 0.406593]"
CCc1cc(S(N)(=O)=O)n(Cc2ccc(Br)cc2)n1,"[-0.318067, -0.125957, 0.214784, -0.273495, -0.104739, 1.266861, -0.787519, -0.659152, -0.659152, 0.180538, -0.101147, 0.072437, -0.115935, -0.140829, 0.115609, -0.151969, -0.140829, -0.115935, -0.38534, 0.105296, 0.105296, 0.105296, 0.093057, 0.093057, 0.165626, 0.415961, 0.415961, 0.115013, 0.115013, 0.117182, 0.132949, 0.132949, 0.117182]"
Sc1c(C(=O)CC(C([O-])=O)Cc2ccccc2)cccc1,"[-0.251402, 0.085142, -0.093936, 0.518537, -0.536842, -0.282028, -0.081931, 0.704488, -0.808199, -0.84512, -0.184949, 0.104562, -0.154337, -0.08854, -0.107304, -0.090485, -0.156422, -0.097213, -0.102518, -0.080215, -0.150163, 0.209304, 0.129316, 0.103791, 0.077033, 0.097469, 0.095562, 0.11406, 0.105448, 0.105047, 0.105109, 0.112164, 0.097694, 0.107248, 0.113108, 0.126521]"
CCc1cc(N2CC[NH2+]CC2)cc2c1OCC(C)C(=O)N2,"[-0.319682, -0.101178, 0.03976, -0.278406, 0.178169, -0.199258, -0.055811, -0.027086, -0.205379, -0.027086, -0.055811, -0.311738, 0.143439, 0.071188, -0.246614, 0.039405, -0.092154, -0.342115, 0.576223, -0.681301, -0.399096, 0.100864, 0.100864, 0.100864, 0.077369, 0.077369, 0.113819, 0.090498, 0.090498, 0.115296, 0.115296, 0.382822, 0.382822, 0.115296, 0.115296, 0.090498, 0.090498, 0.147639, 0.085539, 0.085539, 0.117896, 0.113644, 0.113644, 0.113644, 0.35702]"
ClC1=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2c(nccc2)C1=O,"[0.021827, 0.098783, -0.239303, 1.111565, -0.623414, -0.623414, -0.137987, -0.062136, -0.149013, 0.204102, -0.389714, -0.149013, -0.062136, 0.446984, -0.422363, -0.075187, 0.118411, -0.362565, 0.136317, -0.10369, -0.020305, 0.391194, -0.421387, 0.120378, 0.133518, 0.13072, 0.13072, 0.13072, 0.133518, 0.120378, 0.114632, 0.152969, 0.144894]"
CCN1C(=O)C2(CCC3CN(S(=O)(=O)CC(C)C)CC23)N=C1C,"[-0.360648, 0.04041, -0.201137, 0.476696, -0.577816, 0.138909, -0.174297, -0.151438, -0.00571, -0.04823, -0.326851, 1.19633, -0.654155, -0.654155, -0.368253, 0.158634, -0.366687, -0.366687, -0.032807, -0.060678, -0.591116, 0.440981, -0.43909, 0.117773, 0.117773, 0.117773, 0.086613, 0.086613, 0.098766, 0.098766, 0.081872, 0.081872, 0.065286, 0.093899, 0.093899, 0.167347, 0.167347, 0.051281, 0.110891, 0.110891, 0.110891, 0.110891, 0.110891, 0.110891, 0.089131, 0.089131, 0.08124, 0.158688, 0.158688, 0.158688]"
CC(C)c1ncc(Oc2ccccc2F)c(CO)n1,"[-0.349077, 0.03572, -0.351155, 0.399501, -0.409362, 0.067812, 0.107338, -0.213284, 0.130954, -0.206263, -0.089071, -0.092745, -0.215502, 0.194629, -0.139838, 0.184809, 0.068583, -0.595409, -0.480899, 0.115156, 0.109877, 0.107176, 0.067891, 0.114341, 0.097657, 0.110212, 0.142465, 0.14124, 0.118737, 0.117676, 0.153441, 0.07803, 0.095409, 0.38395]"
COc1ccc(NS(=O)(=O)c2c(C)[nH]c3ccccc3c2=O)cc1,"[-0.128657, -0.255041, 0.248388, -0.221479, -0.163058, 0.220214, -0.575909, 1.254554, -0.653611, -0.653611, -0.417005, 0.391088, -0.432988, -0.297829, 0.220671, -0.193506, -0.05336, -0.106071, -0.077408, -0.115676, 0.438006, -0.593949, -0.163058, -0.221479, 0.104865, 0.104865, 0.104865, 0.133097, 0.132757, 0.33498, 0.158398, 0.158398, 0.158398, 0.385017, 0.152094, 0.122113, 0.121503, 0.113572, 0.132757, 0.133097]"
C=Cc1c(S(C)(=O)=O)sc(NC(=O)Nc2ccccc2)c1C,"[-0.281867, -0.062917, 0.0869, -0.330847, 1.229976, -0.543212, -0.695685, -0.700613, 0.066252, 0.14703, -0.410522, 0.695004, -0.619424, -0.451792, 0.248146, -0.20993, -0.082557, -0.13151, -0.082769, -0.206073, -0.012384, -0.341993, 0.141958, 0.141958, 0.11654, 0.201071, 0.201071, 0.201071, 0.36968, 0.37036, 0.128334, 0.108208, 0.106162, 0.108208, 0.128334, 0.122609, 0.122609, 0.122609]"
Cc1nnc2n1-c1ccccc1C(=O)C2c1ccccc1,"[-0.431968, 0.382368, -0.414397, -0.375519, 0.295712, -0.129318, 0.187206, -0.175459, -0.031877, -0.103457, -0.055757, -0.134466, 0.473704, -0.522787, -0.216242, 0.092222, -0.148086, -0.077653, -0.100742, -0.085504, -0.148183, 0.160518, 0.162229, 0.159378, 0.145559, 0.129716, 0.126542, 0.125555, 0.160774, 0.099973, 0.109784, 0.108187, 0.113191, 0.118795]"
CCOC(=O)N=c1c(C#N)nc(C2OCCO2)cn1C,"[-0.364202, 0.129492, -0.317626, 0.77034, -0.696698, -0.624477, 0.326951, 0.110702, 0.293076, -0.436239, -0.293485, 0.068347, 0.30669, -0.357275, 0.040435, 0.040435, -0.357275, -0.004882, 0.096005, -0.258941, 0.119888, 0.119888, 0.119888, 0.070674, 0.070674, 0.073664, 0.081932, 0.081932, 0.081932, 0.081932, 0.173719, 0.150835, 0.150835, 0.150835]"
Cc1c(C(=O)NC2CC=CCC2C(N)=O)sc2ncn(C)c(=O)c12,"[-0.3683, 0.168242, -0.200528, 0.57699, -0.674603, -0.417116, 0.170771, -0.171207, -0.123546, -0.127321, -0.119798, -0.170289, 0.641439, -0.688263, -0.720009, 0.073755, 0.192486, -0.470601, 0.2295, -0.063492, -0.228959, 0.516057, -0.610527, -0.210635, 0.137575, 0.127688, 0.113178, 0.338587, 0.065416, 0.101917, 0.099813, 0.097362, 0.099229, 0.09374, 0.084845, 0.114509, 0.391061, 0.385563, 0.143597, 0.126154, 0.149015, 0.126704]"
n1c2c(c(C)cc1)-n1c(ncc1)-c1c(nccc1)N2C1CC1,"[-0.429804, 0.28386, -0.015286, 0.167095, -0.380705, -0.217414, 0.113778, -0.026056, 0.270217, -0.523957, -0.021467, -0.097583, -0.115109, 0.318976, -0.430504, 0.114845, -0.15641, -0.037045, -0.253971, 0.094316, -0.245546, -0.245546, 0.135097, 0.135097, 0.135097, 0.139744, 0.097461, 0.131646, 0.155516, 0.097128, 0.133279, 0.125121, 0.053707, 0.123606, 0.123606, 0.123606, 0.123606]"
[O-][N+](=O)c1c(O)c(O)ccc1C(=O)CCCc1ccccc1,"[-0.411138, 0.611778, -0.423177, -0.073878, 0.218321, -0.47039, 0.207312, -0.520652, -0.184517, -0.115912, -0.083218, 0.518943, -0.567088, -0.272414, -0.090172, -0.173071, 0.105184, -0.161407, -0.100837, -0.118353, -0.100837, -0.161407, 0.460316, 0.486454, 0.16762, 0.140992, 0.121124, 0.121124, 0.076929, 0.076929, 0.089828, 0.089828, 0.110123, 0.105394, 0.104754, 0.105394, 0.110123]"
CC(C)c1nnc(SCc2c(F)cccc2Cl)n1N,"[-0.355014, 0.058323, -0.355167, 0.240036, -0.405852, -0.395209, 0.193955, -0.065932, -0.152304, -0.071654, 0.270246, -0.146833, -0.237054, -0.032687, -0.19098, 0.129873, -0.110467, 0.099043, -0.578905, 0.112365, 0.11607, 0.108685, 0.085814, 0.116467, 0.112502, 0.108122, 0.122584, 0.118006, 0.151207, 0.127867, 0.142074, 0.342252, 0.342571]"
CC1(C)c2cc(N)ccc2CN(c2ccccc2)S1(=O)=O,"[-0.384595, 0.071863, -0.384595, 0.024626, -0.261961, 0.2999, -0.729555, -0.223716, -0.116675, -0.022587, -0.033852, -0.340317, 0.178369, -0.16839, -0.080275, -0.097986, -0.080275, -0.16839, 1.136296, -0.644646, -0.644646, 0.135541, 0.135541, 0.135541, 0.135541, 0.135541, 0.135541, 0.129015, 0.356154, 0.356154, 0.129372, 0.114317, 0.091811, 0.091811, 0.128279, 0.111907, 0.109157, 0.111907, 0.128279]"
S1C(C(=O)OCC)(C(=O)OCC)SCC([NH+](C)C)C1,"[-0.038355, -0.1718, 0.56916, -0.534426, -0.270454, 0.131477, -0.359085, 0.605752, -0.570346, -0.272449, 0.131376, -0.361541, -0.054046, -0.217299, 0.119999, 0.047341, -0.250487, -0.256093, -0.216486, 0.074848, 0.075806, 0.120653, 0.115227, 0.12244, 0.082343, 0.076954, 0.116597, 0.123077, 0.121203, 0.130598, 0.165475, 0.097621, 0.339841, 0.150926, 0.160152, 0.142888, 0.143454, 0.159262, 0.157127, 0.170082, 0.121187]"
CCCn1c2ccccc2n2c(C(C)=O)c(-c3ccccc3)nc12,"[-0.322621, -0.104482, -0.017552, -0.128117, 0.090314, -0.173292, -0.099794, -0.101931, -0.168138, 0.092616, -0.073137, -0.106845, 0.533895, -0.482945, -0.596505, 0.160128, 0.033659, -0.128731, -0.0955, -0.098886, -0.0955, -0.128731, -0.569062, 0.378499, 0.10507, 0.10507, 0.10507, 0.077932, 0.077932, 0.094881, 0.094881, 0.140166, 0.114886, 0.113612, 0.134734, 0.161028, 0.161028, 0.161028, 0.111686, 0.111532, 0.108909, 0.111532, 0.111686]"
CN(C)C(=O)c1nccc(OC2CC2)c1C(F)(F)F,"[-0.223282, -0.041852, -0.223282, 0.436123, -0.647301, 0.163701, -0.419303, 0.155491, -0.266495, 0.333784, -0.223768, 0.157054, -0.265675, -0.265675, -0.310097, 0.790128, -0.250052, -0.250052, -0.250052, 0.118393, 0.118393, 0.118393, 0.118393, 0.118393, 0.118393, 0.111079, 0.161196, 0.0901, 0.131968, 0.131968, 0.131968, 0.131968]"
CCOC(=O)C1=C(C)N=C(C(=O)NC2CC[NH+](C(C)C)CC2)C1C,"[-0.373863, 0.124683, -0.289247, 0.620953, -0.619307, -0.227764, 0.31588, -0.408182, -0.430624, 0.170547, 0.520601, -0.629649, -0.407369, 0.172269, -0.214754, -0.051023, -0.008962, 0.191937, -0.397438, -0.397438, -0.051023, -0.214754, 0.004959, -0.33958, 0.119801, 0.119801, 0.119801, 0.07189, 0.07189, 0.141328, 0.141328, 0.141328, 0.350095, 0.063426, 0.113879, 0.113879, 0.120935, 0.120935, 0.321271, 0.087305, 0.128515, 0.128515, 0.128515, 0.128515, 0.128515, 0.128515, 0.120935, 0.120935, 0.113879, 0.113879, 0.125319, 0.118075, 0.118075, 0.118075]"
COc1c2c(cc3c1OCO3)CC[N+](C(C)c1ccccc1)=C2,"[-0.1314, -0.176802, 0.167317, -0.16053, 0.136754, -0.284351, 0.229682, 0.007973, -0.2425, 0.216372, -0.233761, -0.186559, -0.045953, 0.04238, 0.096649, -0.388235, 0.029171, -0.140693, -0.092386, -0.095148, -0.092386, -0.140693, 0.111623, 0.112426, 0.112426, 0.112426, 0.163361, 0.097965, 0.097965, 0.119226, 0.119226, 0.108594, 0.108594, 0.10906, 0.130095, 0.130095, 0.130095, 0.117496, 0.110019, 0.106209, 0.110019, 0.117496, 0.160682]"
CCC([NH3+])C(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.340617, -0.137264, 0.173038, -0.474273, -0.04705, -0.372873, 0.181568, -0.380208, 0.108601, -0.160798, 0.777617, -0.252954, -0.252954, -0.252954, -0.090774, 0.069658, -0.055601, 0.110413, 0.110413, 0.110413, 0.086603, 0.086603, 0.072665, 0.397327, 0.397327, 0.397327, 0.099039, 0.116972, 0.116972, 0.116972, 0.119265, 0.169524]"
N#CC1CC2OC1CC(=O)C2(O)c1occc(=O)c1O,"[-0.543504, 0.360768, -0.100221, -0.191744, 0.10043, -0.321827, 0.199526, -0.330833, 0.440244, -0.472187, 0.151604, -0.575546, 0.066298, -0.103465, 0.145975, -0.321421, 0.400203, -0.613722, 0.091773, -0.45456, 0.166469, 0.124292, 0.124292, 0.075303, 0.08572, 0.147307, 0.147307, 0.418151, 0.152343, 0.179026, 0.452001]"
O=C1N(O)C(=O)[C@@H](Cc2ccccc2)N/C1=C(/O)c1ccccc1,"[-0.58794, 0.495543, -0.029507, -0.454313, 0.489833, -0.529034, 0.044625, -0.20476, 0.102616, -0.157262, -0.099353, -0.11727, -0.099353, -0.157262, -0.450218, -0.117341, 0.252298, -0.515155, 0.000109, -0.119052, -0.091259, -0.090309, -0.091259, -0.119052, 0.458948, 0.086612, 0.110198, 0.110198, 0.111023, 0.105551, 0.105593, 0.105551, 0.111023, 0.283625, 0.470281, 0.122787, 0.114161, 0.112175, 0.114161, 0.122787]"
CCC(CC)(Cc1nc2ccccc2s1)C(=O)Nc1cnn(C)c1,"[-0.324468, -0.130167, 0.037105, -0.123516, -0.316572, -0.236419, 0.259201, -0.419105, 0.174609, -0.160822, -0.098326, -0.0986, -0.131199, -0.014005, -0.034569, 0.526651, -0.599452, -0.395859, 0.150897, -0.101313, -0.437106, 0.246034, -0.258039, -0.204339, 0.102294, 0.102294, 0.102294, 0.080292, 0.080292, 0.080292, 0.080292, 0.102294, 0.102294, 0.102294, 0.116126, 0.116126, 0.127397, 0.111199, 0.113977, 0.126391, 0.349621, 0.150982, 0.13121, 0.13121, 0.13121, 0.148995]"
I/C=C/COCn1c2ncnc(N)c2nc1,"[-0.097563, -0.139143, -0.098933, 0.071796, -0.304761, 0.155359, -0.092281, 0.277431, -0.539958, 0.291502, -0.580161, 0.448853, -0.635175, -0.037585, -0.482837, 0.152546, 0.171591, 0.132216, 0.076931, 0.076931, 0.078624, 0.078624, 0.085924, 0.382725, 0.382725, 0.144618]"
Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21,"[-0.130619, 0.076492, 0.033222, -0.513602, 0.480353, -0.163737, -0.060129, 0.050688, -0.361826, 0.050688, -0.060129, -0.507141, 0.268375, -0.137479, -0.006199, -0.179578, 0.030575, -0.148363, -0.137361, -0.095008, -0.205391, 0.129079, 0.131573, 0.087722, 0.087722, 0.073636, 0.073636, 0.073636, 0.073636, 0.087722, 0.087722, 0.079049, 0.079049, 0.102015, 0.102015, 0.11743, 0.104277, 0.109668, 0.116578]"
COc1cc(C#N)ccc1OCCn1c2c(sc1=O)CC(C)CC2,"[-0.129902, -0.223469, 0.166037, -0.240931, 0.023419, 0.338937, -0.553789, -0.108146, -0.212863, 0.182844, -0.224757, 0.025136, -0.047424, -0.119215, 0.101877, -0.065537, -0.065534, 0.445551, -0.616754, -0.169328, 0.087987, -0.367202, -0.148473, -0.176018, 0.111425, 0.111425, 0.111425, 0.15257, 0.138913, 0.147556, 0.093415, 0.093415, 0.109155, 0.109155, 0.093791, 0.093791, 0.051956, 0.105562, 0.105562, 0.105562, 0.082555, 0.082555, 0.098882, 0.098882]"
Cc1nc(Br)c(C#N)c(C#N)c1-c1ccccc1,"[-0.417001, 0.345376, -0.385395, 0.242964, -0.057388, -0.052477, 0.301307, -0.429335, 0.050735, 0.295263, -0.408752, -0.027642, 0.050801, -0.136924, -0.087341, -0.093517, -0.087341, -0.136924, 0.149987, 0.149987, 0.149987, 0.121953, 0.113142, 0.113439, 0.113142, 0.121953]"
O1c2c(c(C)c(O)c(C)c2C)CCC1(C[NH2+]Cc1cnccc1)C,"[-0.291235, 0.12147, -0.08127, -0.0075, -0.342328, 0.163462, -0.550374, -0.035281, -0.351525, -0.003438, -0.343201, -0.124874, -0.23725, 0.320407, -0.103005, -0.182248, -0.047525, 0.021116, 0.057391, -0.419786, 0.109152, -0.136274, -0.082685, -0.441517, 0.112452, 0.113774, 0.11568, 0.432197, 0.127994, 0.120403, 0.121795, 0.114213, 0.113443, 0.114033, 0.083964, 0.093918, 0.118328, 0.101654, 0.125823, 0.1218, 0.349371, 0.340964, 0.135716, 0.134896, 0.111913, 0.095543, 0.132879, 0.143749, 0.133277, 0.135306, 0.143235]"
Oc1c2c(ccc1)CCC([NH+](CCC)CCC)(C)C2,"[-0.546598, 0.286295, -0.062884, 0.068061, -0.207702, -0.076062, -0.269822, -0.146847, -0.208493, 0.271361, -0.084018, -0.047886, -0.10122, -0.318427, -0.046648, -0.104085, -0.317156, -0.421626, -0.235594, 0.46042, 0.108346, 0.10431, 0.136071, 0.08984, 0.099921, 0.101089, 0.104317, 0.315085, 0.109485, 0.110701, 0.088525, 0.082162, 0.107943, 0.105002, 0.10647, 0.107362, 0.110036, 0.08316, 0.084305, 0.104531, 0.106342, 0.10818, 0.140188, 0.139956, 0.133461, 0.11707, 0.105072]"
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]"
Clc1c(C)cc2c(c1)SC1=NCC(C)N1S2(=O)=O,"[-0.090938, 0.124483, 0.120251, -0.375317, -0.114793, -0.157073, 0.078968, -0.182795, 0.002275, 0.318007, -0.536818, -0.003759, 0.19508, -0.394488, -0.345, 1.167163, -0.555363, -0.614869, 0.130281, 0.12999, 0.136408, 0.154366, 0.177901, 0.0936, 0.09962, 0.070974, 0.119698, 0.128291, 0.123856]"
Cc1ccc(C2CC(C(=O)[O-])=Nc3c(C(N)=O)nnn32)cc1,"[-0.377305, 0.162214, -0.156522, -0.139516, 0.01478, 0.107673, -0.260652, 0.232883, 0.660385, -0.768749, -0.766445, -0.448883, 0.252758, -0.08311, 0.630089, -0.673531, -0.726128, -0.264401, -0.153261, 0.047422, -0.139516, -0.156522, 0.119571, 0.119571, 0.119571, 0.11476, 0.11786, 0.102278, 0.151904, 0.151904, 0.388149, 0.388149, 0.11786, 0.11476]"
CC(C)(CC(=O)[O-])N(C(N)=O)c1ccccc1F,"[-0.41393, 0.366996, -0.41393, -0.36148, 0.756337, -0.830463, -0.858351, -0.321373, 0.725407, -0.756472, -0.723892, 0.07048, -0.146487, -0.109518, -0.065137, -0.225682, 0.228466, -0.145285, 0.120548, 0.120548, 0.120548, 0.120548, 0.120548, 0.120548, 0.112434, 0.112434, 0.382142, 0.382142, 0.131, 0.114731, 0.116338, 0.149809]"
CC(C)(C)OC(=O)NC1CC[NH2+]C1c1ncc[nH]1,"[-0.431675, 0.456906, -0.431675, -0.431675, -0.381667, 0.753076, -0.677468, -0.506293, 0.152334, -0.210482, 0.014716, -0.191559, 0.020606, 0.278787, -0.523622, -0.056597, -0.066919, -0.257892, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.125139, 0.36976, 0.076987, 0.108134, 0.108134, 0.106162, 0.106162, 0.357442, 0.357442, 0.155713, 0.125489, 0.140359, 0.353061]"
Oc1c(C2=NN(C)[C@H](c3c(C)cccc3)C2)ccc(O)c1,"[-0.497008, 0.333857, -0.151256, 0.245467, -0.431105, -0.032322, -0.251673, 0.070549, -0.001471, 0.104401, -0.371482, -0.164722, -0.116136, -0.111671, -0.146305, -0.239533, -0.066127, -0.292737, 0.376781, -0.55613, -0.401871, 0.456917, 0.106965, 0.106965, 0.106965, 0.064121, 0.119809, 0.119809, 0.119809, 0.10635, 0.105642, 0.105982, 0.092059, 0.109945, 0.109945, 0.098957, 0.140136, 0.465727, 0.164393]"
CN1C(=O)C2(CCC[NH+](C)C)CCCc3cccc1c32,"[-0.208027, -0.104747, 0.487741, -0.60922, 0.011848, -0.154749, -0.161411, -0.039878, 0.074299, -0.247854, -0.247854, -0.165291, -0.113917, -0.154649, 0.096494, -0.191987, -0.086332, -0.21091, 0.129795, -0.103249, 0.118771, 0.118771, 0.118771, 0.092819, 0.092819, 0.091318, 0.091318, 0.113483, 0.113483, 0.336774, 0.143489, 0.143489, 0.143489, 0.143489, 0.143489, 0.143489, 0.089555, 0.089555, 0.077436, 0.077436, 0.088081, 0.088081, 0.110783, 0.105609, 0.124105]"
O(c1ccc(N/C=C/C(OC)=C(C#N)C#N)cc1)C,"[-0.243971, 0.252038, -0.219897, -0.162615, 0.175061, -0.23458, 0.179188, -0.361073, 0.312214, -0.254198, -0.120393, -0.235026, 0.359353, -0.569882, 0.352811, -0.577656, -0.169301, -0.202761, -0.127886, 0.134381, 0.145543, 0.356082, 0.130497, 0.157582, 0.099209, 0.118932, 0.099857, 0.145111, 0.139893, 0.112107, 0.10489, 0.10449]"
S(=O)(=O)(Nc1nsnc1OCC)c1ccc(N)cc1,"[1.22383, -0.647289, -0.642673, -0.530162, 0.34038, -0.523724, 0.285949, -0.514141, 0.332948, -0.223644, 0.130111, -0.365036, -0.205544, -0.048072, -0.229082, 0.354349, -0.632679, -0.232376, -0.047808, 0.375484, 0.07241, 0.072215, 0.123259, 0.119071, 0.119857, 0.129622, 0.140461, 0.374236, 0.374692, 0.144983, 0.128372]"
n1c2c(ccc1)N1C(CN2C)C[NH+](Cc2ccccc2)CC1,"[-0.467207, 0.25649, 0.064098, -0.144749, -0.165838, 0.062002, -0.21134, 0.07647, -0.078822, -0.15256, -0.215603, -0.101191, 0.002116, -0.094792, 0.06214, -0.146738, -0.092678, -0.09523, -0.091798, -0.152908, -0.06351, -0.057869, 0.132012, 0.118902, 0.083416, 0.076533, 0.083984, 0.103922, 0.115014, 0.095764, 0.098434, 0.133029, 0.138179, 0.315238, 0.135251, 0.134708, 0.120214, 0.110935, 0.109921, 0.110859, 0.13195, 0.118331, 0.131535, 0.091582, 0.119805]"
CCOC(=O)C(C)C1(O)c2ccccc2-c2ncccc21,"[-0.364219, 0.121312, -0.266175, 0.614265, -0.561878, -0.167895, -0.337666, 0.283407, -0.638449, -0.027326, -0.120708, -0.084853, -0.098758, -0.107001, -0.015404, 0.197475, -0.435698, 0.097822, -0.145355, -0.057532, -0.064272, 0.121767, 0.117651, 0.117847, 0.069754, 0.07314, 0.131253, 0.118629, 0.118405, 0.113276, 0.398554, 0.112135, 0.111181, 0.112732, 0.107881, 0.093565, 0.128979, 0.132156]"
Fc1cc(NC(=O)N2[C@@H](C#N)[C@@H](c3ccccc3)[C@H]2CO)ccc1,"[-0.168523, 0.317773, -0.342189, 0.282137, -0.452361, 0.656051, -0.635509, -0.299371, 0.060203, 0.320213, -0.497909, -0.078507, 0.073469, -0.148731, -0.091924, -0.111415, -0.091924, -0.148731, 0.072016, 0.072501, -0.608567, -0.234686, -0.043997, -0.267101, 0.15685, 0.366098, 0.159826, 0.121291, 0.116844, 0.107186, 0.107863, 0.107186, 0.116844, 0.085052, 0.066707, 0.066707, 0.388398, 0.139005, 0.1154, 0.145822]"
S(=O)(=O)(C1=NNC[C@@H]1c1ccc(C)cc1)Cc1oc(S)nn1,"[1.142347, -0.653193, -0.653193, -0.077664, -0.193132, -0.18413, -0.024358, -0.057995, 0.044529, -0.142868, -0.156698, 0.156873, -0.375187, -0.156698, -0.142868, -0.419875, 0.432712, -0.207289, 0.367685, -0.145458, -0.365456, -0.319848, 0.3427, 0.094306, 0.094306, 0.110341, 0.112953, 0.113416, 0.118574, 0.118574, 0.118574, 0.113416, 0.112953, 0.209188, 0.209188, 0.263277]"
Cn1c(=O)c(S(=O)(=O)C2CCCCC2)c(O)c2ccccc12,"[-0.215031, -0.101902, 0.525271, -0.628187, -0.427414, 1.1497, -0.684791, -0.684791, -0.143453, -0.13885, -0.116312, -0.132806, -0.116312, -0.13885, 0.390009, -0.451871, -0.125138, -0.099591, -0.111982, -0.035856, -0.197997, 0.198098, 0.126667, 0.126667, 0.126667, 0.11766, 0.08451, 0.08451, 0.078567, 0.078567, 0.073362, 0.073362, 0.078567, 0.078567, 0.08451, 0.08451, 0.465224, 0.141252, 0.12333, 0.124927, 0.136631]"
Cn1cnnc1SC(C[NH3+])c1ccccc1Br,"[-0.23926, 0.052801, 0.091424, -0.368671, -0.339189, 0.189124, -0.095047, -0.041232, 0.014158, -0.418138, 0.018219, -0.122566, -0.092063, -0.076797, -0.138361, 0.060086, -0.101961, 0.137188, 0.137188, 0.137188, 0.172981, 0.121481, 0.11471, 0.11471, 0.390251, 0.390251, 0.390251, 0.130413, 0.11769, 0.121182, 0.13199]"
COc1cc(C)cc(C)c1-c1c(C[NH3+])csc1C,"[-0.131211, -0.222918, 0.229608, -0.32423, 0.193638, -0.370452, -0.274224, 0.143664, -0.366894, -0.122788, -0.043597, 0.00161, 0.037417, -0.432215, -0.268684, 0.024249, 0.044713, -0.348247, 0.105267, 0.105267, 0.105267, 0.129653, 0.118856, 0.118856, 0.118856, 0.11179, 0.119189, 0.119189, 0.119189, 0.103794, 0.103794, 0.396344, 0.396344, 0.396344, 0.181328, 0.127077, 0.127077, 0.127077]"
C#CC[NH2+]C1(C(=O)[O-])CCC(C)(C)c2ccccc21,"[-0.35876, -0.014406, 0.023848, -0.237509, 0.101211, 0.641634, -0.756785, -0.758415, -0.195619, -0.171336, 0.189355, -0.384705, -0.384705, 0.033256, -0.14225, -0.09239, -0.101547, -0.133222, -0.02187, 0.281065, 0.146613, 0.146613, 0.356196, 0.356196, 0.103432, 0.103432, 0.084688, 0.084688, 0.110939, 0.110939, 0.110939, 0.110939, 0.110939, 0.110939, 0.11177, 0.106543, 0.107769, 0.109574]"
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]"
CC(=O)NSCC(C(=O)[O-])N(C)C(=O)OC(C)(C)C,"[-0.495023, 0.689048, -0.706308, -0.465182, 0.056426, -0.223844, -0.015088, 0.684225, -0.831438, -0.77433, -0.207222, -0.211169, 0.673712, -0.62451, -0.337876, 0.452942, -0.433093, -0.433093, -0.433093, 0.156186, 0.156186, 0.156186, 0.382881, 0.129592, 0.129592, 0.062407, 0.11064, 0.11064, 0.11064, 0.125552, 0.125552, 0.125552, 0.125552, 0.125552, 0.125552, 0.125552, 0.125552, 0.125552]"
Oc1cc2c(cc1)CC1(C#N)[NH+](C)CCC2(C)C1C,"[-0.580943, 0.330719, -0.270331, 0.017373, 0.024797, -0.113932, -0.252657, -0.25659, 0.170612, 0.272942, -0.43161, -0.018015, -0.258406, -0.027375, -0.215004, 0.128759, -0.38341, -0.053791, -0.352576, 0.47508, 0.129498, 0.121374, 0.140066, 0.138577, 0.140644, 0.344909, 0.168184, 0.159003, 0.145117, 0.111324, 0.136399, 0.114737, 0.109081, 0.123648, 0.118194, 0.122415, 0.105061, 0.117357, 0.13147, 0.117299]"
N#CC1=C2N(c3c(cccc3)N2)C(N)=C(C#N)C12CCCC2,"[-0.629026, 0.370878, -0.272205, 0.316703, -0.149988, 0.095691, 0.164944, -0.187203, -0.10003, -0.106704, -0.181005, -0.349913, 0.401591, -0.643464, -0.294397, 0.369551, -0.625745, 0.183583, -0.189749, -0.118009, -0.117381, -0.188853, 0.141954, 0.112186, 0.11178, 0.144238, 0.387465, 0.388035, 0.357771, 0.083521, 0.082744, 0.073237, 0.065512, 0.072909, 0.065698, 0.080633, 0.083048]"
Brc1cc2c(cc1)C(=O)C(OC)(CO)N2,"[-0.126562, 0.166847, -0.271693, 0.294289, -0.180495, -0.022351, -0.210021, 0.378781, -0.543167, 0.278283, -0.322276, -0.121679, 0.014916, -0.59277, -0.456647, 0.162573, 0.126266, 0.134554, 0.09106, 0.105147, 0.11441, 0.078864, 0.094192, 0.442982, 0.364498]"
COc1ccc(C)cc1C1(C[NH3+])CCC(OC)(OC)CC1,"[-0.13206, -0.193836, 0.203665, -0.238379, -0.143732, 0.131898, -0.368444, -0.189969, -0.079666, 0.100006, -0.024199, -0.429045, -0.15945, -0.253735, 0.446799, -0.35861, -0.125528, -0.361115, -0.12046, -0.24922, -0.178187, 0.104171, 0.104171, 0.104171, 0.125447, 0.113637, 0.11446, 0.11446, 0.11446, 0.113793, 0.09741, 0.09741, 0.38973, 0.38973, 0.38973, 0.089685, 0.089685, 0.10333, 0.10333, 0.096404, 0.096404, 0.096404, 0.096404, 0.096404, 0.096404, 0.10333, 0.10333, 0.089685, 0.089685]"
Cn1c(C(=O)CN)cc2cccc(Br)c12,"[-0.229663, 0.036844, -0.011394, 0.426361, -0.51473, -0.048995, -0.73399, -0.240985, 0.029597, -0.127265, -0.110187, -0.138016, 0.023718, -0.112212, 0.072122, 0.115305, 0.115305, 0.115305, 0.09668, 0.09668, 0.304561, 0.304561, 0.158384, 0.124578, 0.118235, 0.129201]"
CCOC(=O)C(C)(C)C1(O)CCSc2ccccc21,"[-0.372596, 0.123097, -0.272092, 0.602152, -0.611218, 0.028319, -0.37052, -0.3797, 0.29789, -0.620739, -0.232526, -0.123482, -0.136061, 0.04161, -0.1473, -0.085537, -0.115391, -0.101991, -0.037356, 0.119948, 0.119948, 0.119948, 0.072692, 0.072692, 0.117257, 0.117257, 0.117257, 0.117257, 0.117257, 0.117257, 0.431084, 0.098566, 0.098566, 0.116329, 0.116329, 0.116455, 0.108241, 0.108604, 0.110498]"
Cc1ccc(S(=O)(=O)NC(C)(CO)c2ccccc2)cc1,"[-0.38748, 0.195034, -0.153335, -0.072169, -0.13767, 1.215192, -0.660268, -0.660268, -0.595759, 0.271207, -0.407517, 0.040594, -0.586432, 0.039988, -0.13927, -0.098888, -0.113761, -0.098888, -0.13927, -0.072169, -0.153335, 0.128403, 0.128403, 0.128403, 0.129268, 0.12903, 0.363097, 0.121556, 0.121556, 0.121556, 0.064372, 0.064372, 0.430304, 0.103436, 0.106414, 0.106144, 0.106414, 0.103436, 0.12903, 0.129268]"
O=c1c2c(Br)cccc2ccn1C1CC1,"[-0.645225, 0.490654, -0.142138, 0.11651, -0.131312, -0.156585, -0.050204, -0.149475, 0.128625, -0.248048, 0.019199, -0.078642, 0.085437, -0.248991, -0.248991, 0.132928, 0.125848, 0.125732, 0.13726, 0.134259, 0.086575, 0.129146, 0.129146, 0.129146, 0.129146]"
O=c1nc(SCCCO)[nH]nc1Cc1ccco1,"[-0.639897, 0.526346, -0.536536, 0.352033, -0.047134, -0.132425, -0.154456, 0.133979, -0.659689, -0.16573, -0.179278, 0.12327, -0.255987, 0.227376, -0.270019, -0.205733, 0.00377, -0.185588, 0.109629, 0.109629, 0.092379, 0.092379, 0.054085, 0.054085, 0.453007, 0.378192, 0.14218, 0.14218, 0.158573, 0.147288, 0.132098]"
O=C1C=C2[C@H]([C@@H]3[C@H]4OC[C@]5([C@](O)(C#C)CC[C@@H]5[C@H]3CC2)C4)CC1,"[-0.645585, 0.540535, -0.345669, 0.207196, -0.057262, -0.096188, 0.185582, -0.395057, 0.035155, 0.029645, 0.350882, -0.631098, -0.070297, -0.360309, -0.209314, -0.144672, -0.04377, -0.02832, -0.148522, -0.184705, -0.251016, -0.140848, -0.257538, 0.13239, 0.093202, 0.074124, 0.055007, 0.060485, 0.065019, 0.436592, 0.274821, 0.10088, 0.091036, 0.076759, 0.083613, 0.06453, 0.056158, 0.083116, 0.082907, 0.098534, 0.109593, 0.112127, 0.099897, 0.087465, 0.084702, 0.125459, 0.112761]"
COc1cc(N)cc(Br)c1N1CCCCC1C,"[-0.132117, -0.207887, 0.227601, -0.383819, 0.346114, -0.707316, -0.332946, 0.069454, -0.116534, -0.03056, -0.214907, -0.024192, -0.13549, -0.108137, -0.180802, 0.17241, -0.388775, 0.104179, 0.104179, 0.104179, 0.139738, 0.358336, 0.358336, 0.137519, 0.048509, 0.048509, 0.067621, 0.067621, 0.063736, 0.063736, 0.071105, 0.071105, 0.026328, 0.104388, 0.104388, 0.104388]"
S1(=O)(=O)N2O[C@]23C(=O)O[C@H]2C(C)(C)[C@]3(C1)CC2,"[1.180025, -0.562483, -0.562483, -0.234635, -0.169446, 0.125203, 0.580863, -0.546212, -0.284982, 0.153317, 0.126046, -0.38614, -0.38614, 0.046067, -0.383686, -0.192582, -0.202641, 0.094579, 0.126787, 0.126787, 0.126787, 0.126787, 0.126787, 0.126787, 0.200471, 0.200471, 0.111923, 0.111923, 0.109909, 0.109909]"
Cc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1,"[-0.388542, 0.210709, -0.154248, -0.048671, -0.130207, 1.166391, -0.569503, -0.569503, -0.344338, 0.387193, -0.431353, -0.368099, 0.455264, -0.423263, -0.611701, 0.677906, -0.66724, -0.048671, -0.154248, 0.131865, 0.131865, 0.131865, 0.133586, 0.13324, 0.155322, 0.155322, 0.155322, 0.16964, 0.149091, 0.149091, 0.149091, 0.13324, 0.133586]"
s1c(NC(=O)C(=O)[C@@H](C#N)c2c(C)cccc2)nc([N+](=O)[O-])c1,"[0.166375, 0.344889, -0.36013, 0.451908, -0.484684, 0.376395, -0.365026, -0.1587, 0.343013, -0.489101, 0.005428, 0.123227, -0.385474, -0.15997, -0.084038, -0.105157, -0.139093, -0.455091, 0.178587, 0.58925, -0.419559, -0.414811, -0.222599, 0.393878, 0.189712, 0.130238, 0.130238, 0.130238, 0.114101, 0.108224, 0.113715, 0.120072, 0.233945]"
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]"
COC1CCC(c2oc3ccc(C)cc3c(=O)c2O)CC1OC,"[-0.125108, -0.334711, 0.13245, -0.190064, -0.146014, -0.024951, 0.15935, -0.160922, 0.236777, -0.197452, -0.113336, 0.150995, -0.375262, -0.147396, -0.13198, 0.359673, -0.604046, 0.03986, -0.497111, -0.225498, 0.138864, -0.33012, -0.12863, 0.093975, 0.093975, 0.093975, 0.058135, 0.090241, 0.090241, 0.088273, 0.088273, 0.086109, 0.151727, 0.123278, 0.122389, 0.122389, 0.122389, 0.11551, 0.43679, 0.098197, 0.098197, 0.058646, 0.093975, 0.093975, 0.093975]"
Nc1cc(F)c(SCCOCC(F)(F)F)c(F)c1,"[-0.650525, 0.385568, -0.404499, 0.313662, -0.156718, -0.256142, -0.136291, -0.17547, 0.082013, -0.286253, -0.165341, 0.768445, -0.257256, -0.257256, -0.257256, 0.313662, -0.156718, -0.404499, 0.369881, 0.369881, 0.163526, 0.111864, 0.111864, 0.071991, 0.071991, 0.133173, 0.133173, 0.163526]"
Cc1ccc(-c2cn(CC(=O)NC3CCCCC3)c(=O)o2)cc1,"[-0.377626, 0.16075, -0.161868, -0.124457, 0.012587, 0.143133, -0.166682, -0.109094, -0.159895, 0.572916, -0.676373, -0.435179, 0.182914, -0.185069, -0.114688, -0.125723, -0.114688, -0.185069, 0.658702, -0.678666, -0.268779, -0.124457, -0.161868, 0.119669, 0.119669, 0.119669, 0.115957, 0.115349, 0.192177, 0.154263, 0.154263, 0.349226, 0.05287, 0.079618, 0.079618, 0.066, 0.066, 0.066145, 0.066145, 0.066, 0.066, 0.079618, 0.079618, 0.115349, 0.115957]"
P([O-])([O-])(=O)OP([O-])(=O)OCCC(O)(CC)C,"[1.607104, -0.948344, -0.950654, -0.966568, -0.649568, 1.553312, -0.934185, -0.949707, -0.495582, 0.125429, -0.237638, 0.389299, -0.577259, -0.164596, -0.296876, -0.402685, 0.018903, 0.031121, 0.07349, 0.083713, 0.225414, 0.069793, 0.080283, 0.027477, 0.010025, 0.036904, 0.015841, 0.107018, 0.118537]"
Cc1cc(=O)c(C(=O)OCc2ccccc2C#N)nn1-c1ccccc1,"[-0.417237, 0.277895, -0.32122, 0.420067, -0.654507, -0.043485, 0.605078, -0.558999, -0.24535, 0.017588, 0.06457, -0.140155, -0.054927, -0.097971, -0.097455, -0.017559, 0.32395, -0.508363, -0.20791, 0.09645, 0.114915, -0.162667, -0.073834, -0.090755, -0.073834, -0.162667, 0.154248, 0.154248, 0.154248, 0.176998, 0.109598, 0.109598, 0.12898, 0.123113, 0.124555, 0.134158, 0.144013, 0.117196, 0.11622, 0.117196, 0.144013]"
CN(C)c1nc(Cn2c(Cl)cccc2=O)ns1,"[-0.223753, 0.009673, -0.223753, 0.278789, -0.575964, 0.394908, -0.103375, -0.11183, 0.241724, -0.050548, -0.263827, 0.030015, -0.289851, 0.531165, -0.687965, -0.52824, 0.099217, 0.122853, 0.122853, 0.122853, 0.122853, 0.122853, 0.122853, 0.139076, 0.139076, 0.166474, 0.139898, 0.151974]"
Brc1cncc(Br)c1OC1CC1,"[-0.055803, -0.024391, 0.066069, -0.356465, 0.066069, -0.024391, -0.056077, 0.209675, -0.283418, 0.159626, -0.27182, -0.27182, 0.120996, 0.120996, 0.092875, 0.12697, 0.12697, 0.12697, 0.12697]"
Cc1nc(SCc2cc(=O)[nH][nH]2)c2oc3ccccc3c2n1,"[-0.438601, 0.480611, -0.43418, 0.151552, -0.016329, -0.217232, 0.275054, -0.452627, 0.554688, -0.751502, -0.304504, -0.229371, 0.0707, -0.182452, 0.221859, -0.200849, -0.058343, -0.120027, -0.083689, -0.085855, 0.179712, -0.496621, 0.142943, 0.142943, 0.142943, 0.147496, 0.147496, 0.181526, 0.367195, 0.357206, 0.153547, 0.114783, 0.116962, 0.122966]"
CC(=O)c1c(C)c2c(Br)cccc2n1C,"[-0.486197, 0.539881, -0.56879, -0.082983, 0.06012, -0.360576, -0.106021, 0.091279, -0.125332, -0.184427, -0.06733, -0.195997, 0.127581, 0.007739, -0.228403, 0.160213, 0.160213, 0.160213, 0.118762, 0.118762, 0.118762, 0.124917, 0.114091, 0.1293, 0.124742, 0.124742, 0.124742]"
CCc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)[O-],"[-0.315218, -0.12102, 0.203244, -0.436275, 0.073498, 0.128752, -0.136212, -0.143138, 0.154421, -0.14394, -0.143138, -0.136212, 0.180828, -0.016087, -0.085441, -0.205135, -0.205135, -0.085441, -0.290245, 0.750317, -0.819233, -0.816018, 0.104665, 0.104665, 0.104665, 0.092533, 0.092533, 0.142167, 0.141994, 0.141994, 0.142167, 0.131646, 0.138078, 0.138078, 0.131646]"
P(=O)(c1ccc(C)cc1)(c1ccc(C)cc1)CC([O-])=O,"[0.904116, -0.695004, -0.14219, -0.058729, -0.17672, 0.156749, -0.356883, -0.16224, -0.038719, -0.151939, -0.062886, -0.167314, 0.155433, -0.359387, -0.165947, -0.070292, -0.499177, 0.706144, -0.704515, -0.686172, 0.09658, 0.082338, 0.101699, 0.099821, 0.094618, 0.086489, 0.105251, 0.106665, 0.084133, 0.100847, 0.099507, 0.101542, 0.084509, 0.090829, 0.103517, 0.137327]"
S(P(=O)(OCC)OCC)Cc1ccncc1,"[-0.260868, 1.138312, -0.762513, -0.41557, 0.146792, -0.360875, -0.41557, 0.146792, -0.360875, -0.139825, 0.159743, -0.192818, 0.100087, -0.377015, 0.100087, -0.192818, 0.069075, 0.069075, 0.116746, 0.116746, 0.116746, 0.069075, 0.069075, 0.116746, 0.116746, 0.116746, 0.13009, 0.13009, 0.132104, 0.092885, 0.092885, 0.132104]"
Nc1ccc(SCc2ccco2)c(C(F)(F)F)c1,"[-0.692021, 0.324383, -0.213793, -0.098292, 0.016696, -0.175432, -0.21201, 0.232052, -0.253768, -0.202479, 0.012281, -0.18237, -0.142344, 0.767572, -0.258775, -0.258775, -0.258775, -0.228915, 0.366199, 0.366199, 0.135471, 0.119292, 0.131447, 0.131447, 0.15765, 0.1474, 0.128133, 0.141529]"
O=c1n([C@@H]2O[C@H](C[NH3+])[C@@H](O)C2)cc(C[NH3+])c(=O)[nH]1,"[-0.653196, 0.666118, -0.182746, 0.312454, -0.334715, 0.115032, -0.042604, -0.437863, 0.232531, -0.652807, -0.301935, 0.071691, -0.196935, 0.032805, -0.451892, 0.563011, -0.625635, -0.457594, 0.066836, 0.080378, 0.121133, 0.126032, 0.3967, 0.412336, 0.400913, 0.060208, 0.447731, 0.129529, 0.135108, 0.129151, 0.108087, 0.132757, 0.394641, 0.417372, 0.381724, 0.403642]"
CCOCc1nc(C2(C)CC2)n(CCc2ccccc2)n1,"[-0.36655, 0.115059, -0.338348, -0.011761, 0.315648, -0.577756, 0.263122, 0.117734, -0.370171, -0.254828, -0.245476, 0.119381, -0.049035, -0.196868, 0.107541, -0.155418, -0.09643, -0.113823, -0.096286, -0.157929, -0.435727, 0.113617, 0.113707, 0.117061, 0.056208, 0.054146, 0.085341, 0.087632, 0.109504, 0.120475, 0.128412, 0.126916, 0.125865, 0.126879, 0.121455, 0.099793, 0.106417, 0.095728, 0.095364, 0.112904, 0.105927, 0.106745, 0.107099, 0.110727]"
Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1,"[-0.682485, 0.385389, -0.403189, 0.170623, 0.149193, -0.205573, -0.201034, 0.040493, -0.173218, -0.478892, -0.038536, 0.511392, -0.538587, 0.307884, 0.018736, -0.122034, -0.09499, -0.085579, -0.09499, -0.122034, -0.389879, 0.62396, -0.688378, -0.408189, 0.383257, 0.383257, 0.177938, 0.16291, 0.153011, 0.134977, 0.116457, 0.11387, 0.107932, 0.11387, 0.116457, 0.172802, 0.383181]"
S(=O)(=O)(ON1C(=O)c2c(ccc(N)c2)C1=O)C(C)C,"[1.183062, -0.580708, -0.580708, -0.261337, -0.122342, 0.501822, -0.509737, -0.045177, -0.158942, -0.037718, -0.22669, 0.348203, -0.634695, -0.198007, 0.483016, -0.517294, -0.040031, -0.351444, -0.351444, 0.125874, 0.142703, 0.384443, 0.384443, 0.151857, 0.128038, 0.130469, 0.130469, 0.130469, 0.130469, 0.130469, 0.130469]"
S=C1N(/C=C(\C(=O)c2ccccc2)C(=O)C)CCN1,"[-0.696486, 0.408681, -0.072943, 0.088361, -0.280854, 0.446924, -0.535683, -0.065085, -0.085682, -0.096385, -0.058056, -0.097052, -0.077968, 0.560996, -0.589669, -0.475988, -0.036959, 0.011264, -0.304132, 0.095834, 0.110085, 0.119012, 0.117476, 0.11908, 0.113281, 0.169601, 0.153974, 0.158423, 0.103866, 0.113164, 0.091327, 0.105945, 0.385649]"
CC1CCC[NH+](Cc2nc(C(C)C)c(C[NH3+])s2)C1,"[-0.359503, 0.057062, -0.165223, -0.14751, -0.034351, 0.006287, -0.115577, 0.183576, -0.393841, 0.155906, 0.076874, -0.366582, -0.366582, -0.110246, 0.011432, -0.44517, 0.044769, -0.077499, 0.111043, 0.111043, 0.111043, 0.059096, 0.080839, 0.080839, 0.093684, 0.093684, 0.100915, 0.100915, 0.338899, 0.156086, 0.156086, 0.073498, 0.113067, 0.113067, 0.113067, 0.113067, 0.113067, 0.113067, 0.134388, 0.134388, 0.396921, 0.396921, 0.396921, 0.120284, 0.120284]"
CCOC(=O)C(C)(C)n1c(NC)nc2ccccc12,"[-0.363517, 0.122507, -0.257671, 0.551214, -0.594688, 0.208938, -0.40024, -0.41221, -0.182294, 0.475313, -0.417761, -0.163782, -0.651261, 0.168898, -0.17027, -0.115753, -0.103959, -0.180944, 0.086326, 0.119355, 0.123073, 0.119667, 0.07552, 0.076747, 0.124344, 0.143628, 0.13511, 0.136218, 0.133917, 0.128751, 0.332054, 0.103825, 0.090687, 0.103634, 0.124392, 0.106658, 0.10995, 0.113625]"
Cc1cnc2c(C(=O)N3CCCC3(C)C(N)=O)cnn2c1,"[-0.370199, 0.070726, 0.093346, -0.415326, 0.25386, -0.255351, 0.543211, -0.663849, -0.190412, -0.016619, -0.12708, -0.181897, 0.166753, -0.413278, 0.575219, -0.689483, -0.701549, 0.031358, -0.396522, 0.166055, -0.033873, 0.130515, 0.130515, 0.130515, 0.118035, 0.078753, 0.078753, 0.09028, 0.09028, 0.101843, 0.101843, 0.130732, 0.130732, 0.130732, 0.393852, 0.393852, 0.152356, 0.17132]"
O=C1c2ccccc2S(=O)N1OCc1ccccc1,"[-0.555267, 0.49624, -0.068609, -0.066326, -0.063407, -0.059507, -0.082085, -0.066957, 0.662565, -0.615455, -0.183934, -0.152356, -0.00326, 0.063653, -0.144822, -0.090583, -0.104274, -0.090583, -0.144822, 0.134428, 0.12449, 0.131513, 0.145575, 0.09141, 0.09141, 0.112831, 0.107918, 0.109469, 0.107918, 0.112831]"
CC(C)(C)OC(=O)N1CCC(C2([NH3+])CCCC2)CC1,"[-0.432104, 0.453715, -0.432104, -0.432104, -0.358855, 0.696516, -0.682687, -0.23814, -0.009273, -0.181083, -0.058929, 0.276628, -0.505427, -0.213826, -0.111403, -0.111403, -0.213826, -0.181083, -0.009273, 0.12569, 0.12569, 0.12569, 0.12569, 0.12569, 0.12569, 0.12569, 0.12569, 0.12569, 0.07824, 0.07824, 0.093352, 0.093352, 0.074675, 0.395205, 0.395205, 0.395205, 0.097094, 0.097094, 0.069606, 0.069606, 0.069606, 0.069606, 0.097094, 0.097094, 0.093352, 0.093352, 0.07824, 0.07824]"
Cc1nn(-c2ccc(Cl)cc2)c2c(=O)ccccc12,"[-0.388171, 0.233099, -0.385689, 0.130236, 0.122801, -0.132946, -0.147106, 0.153399, -0.144567, -0.147106, -0.132946, -0.016726, 0.436222, -0.592487, -0.226484, -0.011063, -0.108318, -0.067823, -0.059756, 0.139001, 0.139001, 0.139001, 0.13705, 0.145142, 0.145142, 0.13705, 0.143652, 0.121828, 0.115987, 0.122575]"
Nc1c(C(=O)C2CC2)oc2ccc(Br)cc12,"[-0.576837, 0.239316, -0.087687, 0.410853, -0.62414, -0.12479, -0.211353, -0.211353, -0.210583, 0.228034, -0.178251, -0.114934, 0.090536, -0.147235, -0.140802, -0.090191, 0.36543, 0.36543, 0.114127, 0.116064, 0.116064, 0.116064, 0.116064, 0.15288, 0.13502, 0.152277]"
CC(=O)c1nnn(-c2cc(C(F)(F)F)cnc2C#N)c1C,"[-0.481098, 0.556802, -0.578524, -0.073646, -0.242665, -0.09901, 0.053322, 0.116352, -0.084749, -0.125973, 0.764679, -0.243696, -0.243696, -0.243696, 0.121765, -0.315012, 0.155858, 0.270289, -0.411284, 0.222922, -0.424779, 0.163768, 0.163768, 0.163768, 0.162003, 0.146574, 0.168653, 0.168653, 0.168653]"
CNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(c1ccccc1)C2,"[-0.16148, -0.346497, 0.361537, -0.540061, 0.060198, 0.479171, -0.506058, 0.397897, -0.413328, -0.328084, 0.397897, -0.413328, -0.506058, 0.215312, -0.292936, 0.517135, -0.580375, -0.299227, 0.019374, 0.078883, -0.155597, -0.094534, -0.116506, -0.094534, -0.155597, -0.238692, 0.096712, 0.096712, 0.096712, 0.33706, 0.140485, 0.140485, 0.140485, 0.156728, 0.140485, 0.140485, 0.140485, 0.121955, 0.121955, 0.073203, 0.111554, 0.105586, 0.106716, 0.105586, 0.111554, 0.11527, 0.11527]"
CC1Sc2ccc(C([NH3+])C[NH+](C)C)cc2NC1=O,"[-0.337582, -0.070172, -0.085339, -0.039425, -0.110171, -0.164071, 0.040234, 0.129833, -0.471116, -0.132843, 0.085859, -0.253723, -0.253723, -0.233752, 0.199855, -0.417742, 0.577519, -0.644389, 0.124452, 0.124452, 0.124452, 0.133443, 0.127539, 0.140566, 0.115909, 0.402083, 0.402083, 0.402083, 0.149926, 0.149926, 0.326039, 0.151038, 0.151038, 0.151038, 0.151038, 0.151038, 0.151038, 0.165256, 0.386313]"
COC(=O)c1c(Br)cc(Br)c(N)c1C,"[-0.123989, -0.254565, 0.613445, -0.587613, -0.168802, 0.067792, -0.11533, -0.184148, 0.002752, -0.100928, 0.206999, -0.65611, 0.065826, -0.365266, 0.116592, 0.116592, 0.116592, 0.151526, 0.350762, 0.350762, 0.132371, 0.132371, 0.132371]"
O=C(NCC1C2Cc3ccccc3C12)c1scnc1C1CC1,"[-0.67605, 0.585234, -0.382082, 0.025318, -0.089295, -0.070526, -0.176217, 0.058053, -0.161897, -0.121753, -0.112063, -0.159911, 0.049872, -0.12574, -0.23153, 0.096028, 0.019909, -0.389126, 0.201513, -0.065212, -0.215724, -0.215724, 0.345017, 0.084657, 0.084657, 0.089698, 0.098745, 0.093263, 0.093263, 0.113665, 0.103925, 0.102187, 0.111153, 0.105032, 0.168865, 0.103938, 0.114713, 0.114713, 0.114713, 0.114713]"
CN(C)c1cc(CNS(=O)(=O)N2CCOC(C)(C)C2)ccn1,"[-0.219444, -0.112338, -0.219444, 0.346234, -0.296305, 0.160076, 0.000113, -0.542785, 1.251925, -0.626051, -0.626051, -0.298952, -0.055652, 0.051505, -0.379331, 0.377609, -0.433366, -0.433366, -0.109458, -0.251416, 0.115679, -0.496015, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.124533, 0.091685, 0.091685, 0.362745, 0.088746, 0.088746, 0.080283, 0.080283, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.096393, 0.096393, 0.127155, 0.087058]"
NC(=O)C1CN(C(=O)COc2ccccc2F)C1,"[-0.689854, 0.646673, -0.727547, -0.142577, -0.031259, -0.195488, 0.535186, -0.652139, -0.083786, -0.234513, 0.141677, -0.218212, -0.09648, -0.105576, -0.217399, 0.188764, -0.147584, -0.031259, 0.389315, 0.389315, 0.122825, 0.09712, 0.09712, 0.129053, 0.129053, 0.142952, 0.113703, 0.112374, 0.144302, 0.09712, 0.09712]"
NC(=O)C1Cn2ccnc2C2(CCN(C(=O)c3ccncn3)CC2)O1,"[-0.647474, 0.612282, -0.703136, 0.052794, -0.08748, 0.01103, -0.123774, -0.046516, -0.534476, 0.200079, 0.239767, -0.234363, -0.014338, -0.126868, 0.463512, -0.641067, 0.164993, -0.20058, 0.174635, -0.430358, 0.275929, -0.351179, -0.014338, -0.234363, -0.321095, 0.343042, 0.343042, 0.11036, 0.111534, 0.111534, 0.152575, 0.126241, 0.114961, 0.114961, 0.090939, 0.090939, 0.169011, 0.1165, 0.108945, 0.090939, 0.090939, 0.114961, 0.114961]"
COC(=O)c1c(CCO)c(=O)[nH]n1-c1ccc(C(=O)[O-])cc1,"[-0.135065, -0.225949, 0.591903, -0.562337, -0.042985, -0.097045, -0.184405, 0.140483, -0.653373, 0.509529, -0.678147, -0.326814, -0.009425, 0.120389, -0.15064, -0.103538, -0.044303, 0.714899, -0.819658, -0.820501, -0.103538, -0.15064, 0.121725, 0.121725, 0.121725, 0.104675, 0.104675, 0.055112, 0.055112, 0.45164, 0.380231, 0.134156, 0.123115, 0.123115, 0.134156]"
Cc1cc(C(F)(F)F)n(CC(C)Cn2cnnc2)n1,"[-0.389182, 0.270781, -0.286723, -0.119932, 0.762284, -0.248147, -0.248147, -0.248147, 0.191334, -0.101959, 0.039755, -0.373061, -0.074724, 0.015829, 0.104398, -0.380661, -0.380661, 0.104398, -0.419567, 0.134538, 0.134538, 0.134538, 0.172187, 0.110539, 0.110539, 0.06308, 0.11507, 0.11507, 0.11507, 0.115761, 0.115761, 0.172721, 0.172721]"
O=C(Cc1nc2ccccc2nc1Cl)NCC1CCCO1,"[-0.713724, 0.594266, -0.352386, 0.229783, -0.380349, 0.173286, -0.157156, -0.071177, -0.073596, -0.15698, 0.1856, -0.388305, 0.217895, -0.06475, -0.392893, -0.068596, 0.188739, -0.189626, -0.151927, 0.075388, -0.381226, 0.163069, 0.163069, 0.127721, 0.122376, 0.122376, 0.130734, 0.345016, 0.095356, 0.095356, 0.051677, 0.091982, 0.091982, 0.083032, 0.083032, 0.055479, 0.055479]"
CC(c1ccccc1-n1cccn1)N1Cc2ncccc2C1=O,"[-0.377559, 0.150491, -0.02261, -0.114932, -0.084125, -0.083998, -0.156348, 0.080761, 0.14316, -0.062751, -0.235713, 0.010544, -0.415857, -0.185029, -0.122162, 0.254541, -0.432698, 0.122927, -0.146238, -0.017197, -0.142119, 0.49979, -0.622419, 0.121518, 0.121518, 0.121518, 0.065824, 0.10991, 0.115955, 0.118658, 0.131312, 0.151498, 0.150944, 0.131659, 0.126055, 0.126055, 0.100244, 0.134066, 0.132806]"
O=C(N(NC(=O)c1ccccc1)C(C)(C)C)c1ccc(OC)cc1,"[-0.632938, 0.503426, -0.081944, -0.315675, 0.534178, -0.616074, -0.05434, -0.113343, -0.089453, -0.090384, -0.089453, -0.113343, 0.349428, -0.418241, -0.418241, -0.418241, -0.080537, -0.078068, -0.22024, 0.270471, -0.242509, -0.131108, -0.22024, -0.078068, 0.344045, 0.118973, 0.113723, 0.112102, 0.113723, 0.118973, 0.12082, 0.12082, 0.12082, 0.12082, 0.12082, 0.12082, 0.12082, 0.12082, 0.12082, 0.122132, 0.134201, 0.107784, 0.107784, 0.107784, 0.134201, 0.122132]"
O=C(O[C@@H]1C(/C=C/C(O)(C)C)=CC(=O)[C@@H]2O[C@H]12)C,"[-0.617965, 0.724525, -0.298233, 0.104293, 0.14021, -0.147504, -0.10346, 0.443072, -0.688651, -0.43772, -0.432586, -0.311059, 0.483819, -0.57154, -0.018099, -0.304274, 0.055821, -0.511084, 0.122842, 0.124815, 0.119958, 0.451181, 0.12785, 0.129481, 0.120315, 0.121405, 0.129192, 0.123856, 0.154494, 0.129438, 0.122272, 0.163046, 0.181355, 0.168937]"
CC1CN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)CC(C)O1,"[-0.405324, 0.243321, -0.102478, -0.111532, 0.476927, -0.683748, 0.063022, -0.388697, 0.283077, -0.229084, -0.070743, 0.502294, -0.678161, -0.063524, -0.217279, -0.2335, 0.144723, -0.243751, -0.351647, -0.102423, 0.233191, -0.397212, -0.392027, 0.120988, 0.123104, 0.120565, 0.038949, 0.092539, 0.10882, 0.175084, 0.129133, 0.12876, 0.115886, 0.111243, 0.114292, 0.135558, 0.114618, 0.113353, 0.133846, 0.122879, 0.143199, 0.077302, 0.094065, 0.040077, 0.126692, 0.122961, 0.120665]"
COC(=O)c1cccc2c1c(Br)nn2C1CCCCO1,"[-0.128746, -0.250478, 0.61258, -0.597502, -0.060816, -0.121243, -0.066727, -0.160283, 0.138023, -0.084658, 0.135845, -0.049242, -0.354679, 0.03135, 0.283218, -0.229962, -0.110245, -0.173039, 0.067448, -0.354407, 0.116609, 0.116609, 0.116609, 0.131178, 0.123809, 0.128895, 0.066236, 0.103852, 0.103852, 0.079426, 0.079426, 0.087226, 0.087226, 0.066305, 0.066305]"
CC(C)(C)[C@H]([NH3+])CNC(=O)C=C1N[C@@H](C(C)(C)C)CO1,"[-0.394835, 0.206921, -0.389106, -0.396579, 0.115331, -0.471356, -0.036224, -0.420422, 0.583608, -0.64422, -0.590847, 0.476803, -0.43352, 0.081757, 0.214019, -0.383771, -0.385837, -0.386272, 0.019739, -0.279372, 0.117948, 0.12058, 0.111673, 0.112499, 0.118548, 0.113064, 0.114604, 0.116, 0.117402, 0.083491, 0.390725, 0.382795, 0.332198, 0.107891, 0.085023, 0.344868, 0.170594, 0.309111, 0.064258, 0.110673, 0.116004, 0.11302, 0.106367, 0.108424, 0.119092, 0.108287, 0.116771, 0.110601, 0.096589, 0.095086]"
Nc1ccc(Br)c(I)n1,"[-0.816157, 0.474074, -0.207366, -0.04857, 0.027967, -0.081552, 0.175984, -0.084369, -0.46051, 0.357587, 0.355786, 0.154886, 0.152239]"
[O-]C(=O)CCc1c(/C=C2/c3c(cccc3)NC2=O)[nH]cc1C,"[-0.835075, 0.748493, -0.858719, -0.278741, -0.114781, -0.047563, 0.0822, -0.087261, -0.144601, -0.034822, 0.18598, -0.206778, -0.104237, -0.141688, -0.133798, -0.418501, 0.534661, -0.631273, -0.242597, -0.049972, 0.011764, -0.34428, 0.091351, 0.112744, 0.087733, 0.083772, 0.119929, 0.128726, 0.103226, 0.104049, 0.117066, 0.379844, 0.305472, 0.13439, 0.109284, 0.113553, 0.12045]"
O=C([O-])C1CCCc2sc(-c3cccnc3F)nc21,"[-0.817096, 0.716005, -0.848713, -0.159679, -0.126335, -0.11582, -0.145083, -0.022195, 0.012123, 0.170563, -0.116837, -0.024602, -0.161494, 0.139949, -0.480104, 0.42837, -0.163962, -0.425109, 0.148218, 0.092756, 0.081542, 0.081542, 0.080782, 0.080782, 0.097117, 0.097117, 0.134421, 0.139279, 0.106466]"
C=CCn1c(=O)ccc2c(C)c(C(=O)[O-])c(C)cc12,"[-0.317761, -0.060873, -0.033569, -0.111792, 0.513504, -0.694033, -0.273964, -0.029181, -0.072178, 0.129235, -0.372365, -0.202139, 0.71537, -0.818721, -0.821833, 0.184065, -0.369225, -0.279563, 0.165925, 0.139081, 0.139081, 0.099524, 0.104044, 0.104044, 0.149339, 0.126556, 0.126327, 0.126327, 0.126327, 0.12447, 0.12447, 0.12447, 0.135037]"
C[NH+](C)Cc1nc(-n2cnc(C(=O)NCC3CC3)c2)n2ccccc12,"[-0.253391, 0.085401, -0.24251, -0.102272, 0.076469, -0.495637, 0.298761, -0.044492, 0.133741, -0.454126, 0.016554, 0.529652, -0.697674, -0.373299, 0.022634, -0.033691, -0.24291, -0.24241, -0.082713, -0.012366, 0.000636, -0.141114, -0.069056, -0.155563, 0.084302, 0.14416, 0.14416, 0.14416, 0.322147, 0.14416, 0.14416, 0.14416, 0.143141, 0.143141, 0.165402, 0.32435, 0.078266, 0.078266, 0.086561, 0.112107, 0.112107, 0.112107, 0.112107, 0.17434, 0.14103, 0.143124, 0.12301, 0.158911]"
Fc1c(Cn2c3c(c4c(nc3)C(=O)N(O)CC4)cc2)ncc(F)c1,"[-0.12794, 0.24377, 0.098992, -0.090011, -0.011193, 0.069491, -0.005368, 0.060938, 0.01571, -0.407502, 0.032526, 0.445839, -0.624162, -0.018625, -0.511686, -0.047257, -0.182244, -0.24376, -0.016644, -0.355663, -0.048536, 0.28551, -0.14526, -0.295948, 0.135942, 0.120499, 0.11624, 0.455803, 0.083295, 0.097271, 0.110324, 0.121429, 0.147703, 0.147588, 0.133755, 0.209175]"
COCCn1c(=C(C#N)C#N)sc(=Cc2ccc(C)s2)c1=O,"[-0.128707, -0.306095, 0.045463, -0.036261, -0.109595, 0.172656, -0.154711, 0.329362, -0.502338, 0.321469, -0.485, 0.041928, -0.141302, -0.058415, 0.004921, -0.108413, -0.194528, 0.146056, -0.371617, 0.021203, 0.505993, -0.507822, 0.105806, 0.087816, 0.088113, 0.07043, 0.070182, 0.110027, 0.108443, 0.158153, 0.146533, 0.147361, 0.13833, 0.144221, 0.14034]"
COc1nccnc1S(=O)(=O)c1ccc(N)cc1,"[-0.127765, -0.215657, 0.386662, -0.382399, 0.105372, 0.023436, -0.25938, -0.078288, 1.085138, -0.675115, -0.675115, -0.187348, -0.056862, -0.230318, 0.346891, -0.657856, -0.230318, -0.056862, 0.11565, 0.11565, 0.11565, 0.124987, 0.118947, 0.126475, 0.143897, 0.37708, 0.37708, 0.143897, 0.126475]"
[NH3+]C(c1nnc(CC2=CCCCC2)o1)C1CCCCC1,"[-0.451824, 0.073647, 0.325562, -0.331989, -0.356593, 0.426693, -0.277012, 0.086468, -0.179385, -0.111251, -0.122912, -0.118581, -0.168603, -0.223996, -0.018543, -0.164628, -0.115263, -0.125132, -0.115263, -0.164628, 0.400183, 0.400183, 0.400183, 0.146206, 0.142696, 0.142696, 0.101464, 0.076652, 0.076652, 0.069698, 0.069698, 0.06939, 0.06939, 0.080289, 0.080289, 0.075813, 0.080054, 0.080054, 0.06883, 0.06883, 0.068108, 0.068108, 0.06883, 0.06883, 0.080054, 0.080054]"
CC(=O)Nc1nc(COC(=O)c2cc(Cl)cc(Cl)n2)cs1,"[-0.501849, 0.694479, -0.667766, -0.418637, 0.335325, -0.512912, 0.207576, 0.018648, -0.248155, 0.578081, -0.569278, 0.136833, -0.19931, 0.22303, -0.083595, -0.238803, 0.327369, -0.113008, -0.383146, -0.28769, 0.058957, 0.170923, 0.170923, 0.170923, 0.387619, 0.107786, 0.107786, 0.162791, 0.193275, 0.17183]"
COC1(OC)c2nonc2C(OC)(OC)c2nonc21,"[-0.122282, -0.302435, 0.376082, -0.303172, -0.121913, 0.044541, -0.172776, 0.087353, -0.171525, 0.039664, 0.377638, -0.303144, -0.123984, -0.304482, -0.12065, 0.042205, -0.173808, 0.087726, -0.171555, 0.04159, 0.123488, 0.095787, 0.103761, 0.095731, 0.103738, 0.123871, 0.106955, 0.123071, 0.09543, 0.102781, 0.124718, 0.095597]"
C(#CC(c1ccc2c(c1)OCO2)[NH+]1CCOCC1)c1cccnc1,"[-0.105119, -0.12348, 0.09792, 0.025856, -0.144554, -0.189909, 0.164469, 0.167605, -0.243341, -0.271697, 0.233983, -0.270934, -0.036675, -0.087802, 0.038285, -0.335154, 0.038285, -0.087802, 0.089871, -0.066925, -0.137077, 0.110766, -0.410712, 0.070917, 0.160182, 0.12997, 0.148286, 0.164499, 0.086086, 0.086086, 0.322473, 0.133208, 0.133208, 0.090962, 0.090962, 0.090962, 0.090962, 0.133208, 0.133208, 0.135273, 0.137669, 0.098178, 0.107846]"
O1[C@@H](n2c3ncnc(CN=[N+]=[N-])c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.352068, 0.223866, -0.12958, 0.269952, -0.415444, 0.259149, -0.438946, 0.235137, -0.055508, -0.303987, 0.393214, -0.256081, 0.030363, -0.467039, 0.185134, 0.128489, -0.608374, 0.14645, -0.605938, 0.104225, 0.048346, -0.597164, 0.099444, 0.101427, 0.119413, 0.113496, 0.170312, 0.071876, 0.430124, 0.063995, 0.441702, 0.070385, 0.089607, 0.04533, 0.388695]"
[NH3+]C(CO)c1nnc(-c2c(Cl)ncnc2Cl)o1,"[-0.471858, 0.092273, 0.068496, -0.60546, 0.332421, -0.298385, -0.304705, 0.36223, -0.195239, 0.340776, -0.042534, -0.423151, 0.330354, -0.423151, 0.340776, -0.042534, -0.204365, 0.412139, 0.412139, 0.412139, 0.154883, 0.084426, 0.084426, 0.447318, 0.136586]"
Cn1nnc(-c2cccc(Oc3ccccc3)c2)c1C#N,"[-0.277245, 0.209969, -0.139978, -0.30294, 0.120485, 0.063677, -0.155437, -0.051058, -0.20609, 0.271428, -0.280955, 0.260353, -0.215463, -0.072712, -0.125688, -0.072712, -0.215463, -0.232673, -0.022003, 0.298819, -0.436393, 0.15468, 0.15468, 0.15468, 0.117699, 0.117538, 0.135008, 0.136939, 0.111292, 0.108842, 0.111292, 0.136939, 0.14249]"
c1ccc2c(c1)nc1n2CN(n2cnnc2)CN1n1cnnc1,"[-0.113643, -0.107713, -0.182082, 0.090844, 0.166775, -0.169237, -0.590471, 0.358066, -0.101011, 0.040358, -0.139444, 0.080279, 0.0869, -0.359703, -0.347434, 0.086635, -0.015624, -0.116238, 0.077556, 0.085762, -0.335579, -0.351954, 0.092314, 0.109431, 0.110483, 0.135046, 0.127388, 0.124754, 0.124754, 0.192312, 0.192312, 0.13156, 0.13156, 0.192521, 0.192521]"
CS(=O)(=O)N1CCC2CC(C(=O)NCc3ccccn3)OC2C1,"[-0.564473, 1.275558, -0.671714, -0.671714, -0.327759, -0.010289, -0.173118, -0.021786, -0.216869, 0.095449, 0.515437, -0.651392, -0.38879, -0.036774, 0.253857, -0.187763, -0.025444, -0.156658, 0.109099, -0.467097, -0.366505, 0.160258, -0.082235, 0.217685, 0.217685, 0.217685, 0.077659, 0.077659, 0.09817, 0.09817, 0.074675, 0.102271, 0.102271, 0.078426, 0.356354, 0.096605, 0.096605, 0.12492, 0.122349, 0.128482, 0.090965, 0.04826, 0.091915, 0.091915]"
Cc1sc2ccccc2c1S(=O)(=O)Oc1ccc(C(N)=O)cc1,"[-0.388579, 0.167963, 0.073645, 0.007543, -0.131323, -0.091118, -0.092565, -0.142661, 0.065682, -0.276883, 1.255487, -0.582722, -0.582722, -0.381877, 0.308169, -0.213976, -0.074784, -0.089582, 0.630175, -0.693562, -0.741286, -0.074784, -0.213976, 0.152259, 0.152259, 0.152259, 0.13408, 0.117118, 0.115482, 0.122954, 0.142859, 0.123101, 0.392703, 0.392703, 0.123101, 0.142859]"
CC(C)C([NH3+])c1cc(=O)n2nc(-c3ccccn3)cc2[nH]1,"[-0.370256, 0.073689, -0.370256, 0.069482, -0.453695, 0.254897, -0.430934, 0.549769, -0.642102, 0.005599, -0.401894, 0.16608, 0.201677, -0.154439, -0.026302, -0.140251, 0.104334, -0.409347, -0.356894, 0.307813, -0.306243, 0.114788, 0.114788, 0.114788, 0.071951, 0.114788, 0.114788, 0.114788, 0.138436, 0.399458, 0.399458, 0.399458, 0.198588, 0.122809, 0.121984, 0.129421, 0.092924, 0.17592, 0.39014]"
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]"
Cc1ccc2[nH]c(=O)c(CNc3c(C)cc[nH]c3=O)cc2c1,"[-0.373323, 0.141296, -0.129301, -0.200843, 0.20219, -0.366221, 0.531175, -0.723858, -0.070997, 0.009323, -0.399377, -0.023149, 0.140353, -0.367753, -0.27097, 0.071858, -0.309733, 0.481789, -0.737855, -0.10463, 0.004906, -0.198341, 0.11863, 0.11863, 0.11863, 0.118566, 0.139493, 0.375127, 0.07682, 0.07682, 0.277196, 0.128659, 0.128659, 0.128659, 0.135787, 0.122081, 0.3863, 0.11689, 0.126514]"
Cc1cc(C)c2c(C3(C[NH3+])CCCC3)c(C)n(C)c2c1,"[-0.366681, 0.155901, -0.282959, 0.124669, -0.366095, -0.117953, -0.161379, 0.118974, -0.030737, -0.434549, -0.193393, -0.116945, -0.116945, -0.193393, 0.155732, -0.382368, -0.047674, -0.21271, 0.113041, -0.29247, 0.114432, 0.114432, 0.114432, 0.111588, 0.113405, 0.113405, 0.113405, 0.100341, 0.100341, 0.390634, 0.390634, 0.390634, 0.085664, 0.085664, 0.067445, 0.067445, 0.067445, 0.067445, 0.085664, 0.085664, 0.130547, 0.130547, 0.130547, 0.117701, 0.117701, 0.117701, 0.123078]"
CCOC(=O)C1CC(OC)(OC)CN1C(=O)OCC,"[-0.364366, 0.121685, -0.289725, 0.591136, -0.590784, 0.011412, -0.289892, 0.449284, -0.348524, -0.122937, -0.348524, -0.122937, -0.144016, -0.222726, 0.691024, -0.687393, -0.302636, 0.134079, -0.364964, 0.119035, 0.119035, 0.119035, 0.074024, 0.074024, 0.113534, 0.13366, 0.13366, 0.101433, 0.101433, 0.101433, 0.101433, 0.101433, 0.101433, 0.105995, 0.105995, 0.068104, 0.068104, 0.119332, 0.119332, 0.119332]"
O=C(NCn1ncc2ccccc2c1=O)NC1CCCCCC1,"[-0.736316, 0.701303, -0.499646, 0.112257, 0.01132, -0.280844, 0.009906, 0.059983, -0.12271, -0.067895, -0.07625, -0.087981, -0.071732, 0.453623, -0.625214, -0.489704, 0.182467, -0.180999, -0.114604, -0.121161, -0.121161, -0.114604, -0.180999, 0.335531, 0.094554, 0.094554, 0.12517, 0.130786, 0.123567, 0.12281, 0.118417, 0.35327, 0.046125, 0.076421, 0.076421, 0.064682, 0.064682, 0.062941, 0.062941, 0.062941, 0.062941, 0.064682, 0.064682, 0.076421, 0.076421]"
ClCCn1nnc2n(c1=O)cnc2S(=O)(=O)C,"[-0.17961, -0.067305, -0.067836, -0.020038, -0.010011, -0.228845, 0.222037, -0.140658, 0.586666, -0.518054, 0.1816, -0.35163, -0.082759, 1.242671, -0.680624, -0.680624, -0.559191, 0.128433, 0.128433, 0.124259, 0.124259, 0.176876, 0.223983, 0.223983, 0.223983]"
CCC(C)NC(=O)N1CCc2c(COCC#N)nn(C)c2C1,"[-0.322047, -0.136793, 0.230167, -0.393757, -0.474259, 0.638138, -0.737208, -0.236904, -0.007414, -0.166227, -0.091517, 0.083051, 0.012619, -0.302557, -0.001181, 0.335647, -0.512186, -0.473716, 0.20324, -0.250659, 0.05179, -0.070329, 0.100196, 0.100196, 0.100196, 0.074746, 0.074746, 0.049866, 0.115421, 0.115421, 0.115421, 0.331089, 0.079712, 0.079712, 0.099021, 0.099021, 0.0943, 0.0943, 0.142114, 0.142114, 0.132316, 0.132316, 0.132316, 0.108781, 0.108781]"
CN1C=[NH+]c2c(ncn2C2CCC(CO)O2)C1O,"[-0.239039, -0.046404, 0.224274, -0.287249, 0.194149, -0.025885, -0.474816, 0.132999, -0.112854, 0.295693, -0.208316, -0.194669, 0.180183, 0.064966, -0.634865, -0.379968, 0.304165, -0.611479, 0.137986, 0.137986, 0.137986, 0.194415, 0.389989, 0.14148, 0.094442, 0.112243, 0.112243, 0.101, 0.101, 0.053527, 0.060937, 0.060937, 0.441804, 0.090199, 0.450938]"
COC(OC)c1cn(C(=O)OC(C)(C)C)c(N)n1,"[-0.123029, -0.338684, 0.316487, -0.338684, -0.123029, 0.079711, -0.161215, -0.201978, 0.721713, -0.57626, -0.334165, 0.457556, -0.43704, -0.43704, -0.43704, 0.543682, -0.703874, -0.618037, 0.098064, 0.098064, 0.098064, 0.045784, 0.098064, 0.098064, 0.098064, 0.154971, 0.130321, 0.130321, 0.130321, 0.130321, 0.130321, 0.130321, 0.130321, 0.130321, 0.130321, 0.374449, 0.374449]"
Clc1c(O)c2ncccc2c2oc(N)c(C(=O)OCC)c12,"[-0.07829, -0.008217, 0.182086, -0.518129, 0.096066, -0.389284, 0.104708, -0.14673, -0.069296, -0.039013, 0.114204, -0.217079, 0.492608, -0.634264, -0.365971, 0.620023, -0.658635, -0.284475, 0.128022, -0.365032, -0.026293, 0.435495, 0.093594, 0.130558, 0.131028, 0.411741, 0.379959, 0.0677, 0.062407, 0.119666, 0.11675, 0.114092]"
Cn1c(=O)c2c(=O)c(N)c(NCCO)[nH]c2n(C)c1=O,"[-0.20487, -0.183672, 0.557017, -0.613188, -0.368936, 0.394284, -0.666152, -0.045694, -0.681666, 0.296305, -0.384773, -0.035815, 0.122037, -0.635926, -0.343268, 0.366427, -0.152973, -0.226368, 0.611353, -0.637439, 0.125379, 0.127412, 0.123815, 0.306473, 0.342549, 0.315673, 0.070023, 0.096211, 0.072216, 0.057434, 0.441642, 0.32721, 0.142949, 0.142207, 0.142124]"
COC1C(O)C(CO)OC1N1CN=C2C(=O)N=CN=C12,"[-0.129193, -0.274037, 0.045425, 0.147859, -0.589061, 0.096323, 0.057192, -0.575957, -0.352245, 0.231838, -0.108719, 0.034116, -0.254606, 0.061916, 0.579449, -0.584086, -0.608005, 0.381412, -0.541598, 0.350785, 0.094341, 0.094341, 0.094341, 0.095672, 0.068363, 0.383803, 0.078658, 0.066178, 0.066178, 0.44647, 0.078569, 0.174722, 0.174722, 0.114834]"
S(c1ccc(C)cc1)[C@@H](C(=O)ON=C(N)c1ccncc1)C,"[-0.16817, 0.056262, -0.128145, -0.1555, 0.166796, -0.377727, -0.158705, -0.122837, -0.075135, 0.583624, -0.562257, -0.178546, -0.451521, 0.411457, -0.634368, 0.044884, -0.161533, 0.111718, -0.418865, 0.110356, -0.156742, -0.339214, 0.12325, 0.118911, 0.120183, 0.122338, 0.119878, 0.118817, 0.116055, 0.126857, 0.384347, 0.389617, 0.14997, 0.10252, 0.103524, 0.144462, 0.117516, 0.117551, 0.128372]"
[O-]C(=O)C(N/C=C1/N=C(c2ccccc2)OC1=O)CCC([O-])=O,"[-0.804559, 0.678562, -0.79362, 0.021469, -0.229392, 0.119712, -0.075812, -0.520941, 0.371173, -0.01326, -0.114869, -0.094709, -0.089844, -0.096083, -0.105489, -0.311638, 0.541363, -0.630361, -0.139187, -0.281676, 0.754935, -0.871746, -0.828114, 0.10182, 0.298226, 0.158709, 0.113562, 0.113862, 0.109795, 0.114749, 0.106505, 0.082405, 0.093263, 0.107679, 0.113508]"
O=C1N(/C=C/c2ccc(O)cc2)C(O)=N/C1=C\CCNC(=[NH2+])N,"[-0.555458, 0.485189, -0.187367, 0.003581, -0.190936, 0.068365, -0.117195, -0.23253, 0.333733, -0.572033, -0.249682, -0.113501, 0.593768, -0.485115, -0.636994, 0.055862, -0.075246, -0.137423, 0.038299, -0.456011, 0.675017, -0.722733, -0.715493, 0.116909, 0.118263, 0.108033, 0.130185, 0.462953, 0.140992, 0.112618, 0.499017, 0.121544, 0.097072, 0.110053, 0.071396, 0.083253, 0.374135, 0.418042, 0.408541, 0.397636, 0.423262]"
CCn1cc(C(=O)Nc2ncccc2O)c(=O)c2cc(Cl)ccc12,"[-0.35484, -0.000816, 0.011299, 0.078767, -0.28169, 0.594688, -0.669426, -0.404239, 0.293914, -0.443853, 0.054745, -0.138089, -0.185851, 0.205287, -0.503033, 0.412339, -0.580289, -0.083292, -0.150729, 0.149949, -0.130194, -0.121974, -0.157129, 0.147452, 0.119197, 0.119197, 0.119197, 0.106259, 0.106259, 0.138414, 0.28614, 0.086009, 0.122109, 0.15223, 0.464147, 0.132593, 0.152365, 0.152888]"
CC(c1ccccc1F)[NH+](C)C1COCCC1O,"[-0.390143, 0.124197, -0.106036, -0.101977, -0.118077, -0.054902, -0.232135, 0.25962, -0.153492, -0.027597, -0.234276, -0.000454, 0.008793, -0.327906, 0.073666, -0.24945, 0.230911, -0.639354, 0.140455, 0.140455, 0.140455, 0.100805, 0.128147, 0.116101, 0.119787, 0.153876, 0.311018, 0.141898, 0.141898, 0.141898, 0.119007, 0.094633, 0.094633, 0.064476, 0.064476, 0.105481, 0.105481, 0.0618, 0.451834]"
S=C(SC)NNC(=O)CCC1CCCCC1,"[-0.677374, 0.259696, -0.03931, -0.340706, -0.075791, -0.310972, 0.590922, -0.590717, -0.276753, -0.143683, 0.03136, -0.155304, -0.123377, -0.125854, -0.121943, -0.157665, 0.170538, 0.1508, 0.134372, 0.352255, 0.33166, 0.137143, 0.128812, 0.073517, 0.069969, 0.050103, 0.07064, 0.065776, 0.064766, 0.062089, 0.06196, 0.066531, 0.062645, 0.0646, 0.065887, 0.073409]"
s1c(N2CC[NH+](Cc3ccccc3)CC2)ncc1C=O,"[0.01695, 0.285106, -0.113946, -0.047156, -0.074062, -6.5e-05, -0.103278, 0.060351, -0.145742, -0.094583, -0.095574, -0.095157, -0.148477, -0.072528, -0.065554, -0.455095, 0.097024, -0.15833, 0.347046, -0.560432, 0.120274, 0.112107, 0.149294, 0.129531, 0.322529, 0.141341, 0.135443, 0.120393, 0.111459, 0.10993, 0.110979, 0.13201, 0.133713, 0.125532, 0.13693, 0.122749, 0.138717, 0.07057]"
CCCn1c(SC(C)C(=O)Nc2ccnn2C(C)C)n[nH]c1=O,"[-0.322994, -0.098642, -0.010111, -0.175458, 0.191155, -0.059974, -0.067646, -0.3407, 0.576772, -0.654347, -0.431496, 0.239949, -0.314318, 0.014708, -0.365861, 0.036747, 0.203733, -0.382347, -0.395024, -0.320663, -0.232511, 0.607857, -0.686229, 0.107248, 0.107248, 0.107248, 0.067235, 0.067235, 0.094037, 0.094037, 0.085871, 0.134053, 0.134053, 0.134053, 0.379653, 0.170784, 0.132444, 0.058799, 0.121144, 0.121144, 0.121144, 0.121144, 0.121144, 0.121144, 0.386539]"
COc1cc(CC(C)(C)Cl)cc(OC)c1OC,"[-0.125891, -0.220541, 0.188126, -0.323328, 0.172874, -0.247578, 0.374796, -0.412664, -0.412664, -0.306816, -0.323328, 0.188126, -0.220541, -0.125891, 0.00488, -0.275583, -0.124833, 0.107699, 0.107699, 0.107699, 0.121547, 0.109418, 0.109418, 0.130196, 0.130196, 0.130196, 0.130196, 0.130196, 0.130196, 0.121547, 0.107699, 0.107699, 0.107699, 0.10052, 0.10052, 0.10052]"
NS(=O)(=O)c1cc(I)cc(OC2CC2)c1,"[-0.830402, 1.276142, -0.65915, -0.65915, -0.081903, -0.159972, 0.10023, -0.075795, -0.237315, 0.296097, -0.261638, 0.161377, -0.266822, -0.266822, -0.202234, 0.409904, 0.409904, 0.139297, 0.151301, 0.084878, 0.12888, 0.12888, 0.12888, 0.12888, 0.156556]"
COc1cc(C(C)(C)[NH3+])c(OC)cc1Br,"[-0.125174, -0.282318, 0.184414, -0.232647, -0.079709, 0.373883, -0.428414, -0.428414, -0.533097, 0.232842, -0.186931, -0.133574, -0.272973, 0.023872, -0.087543, 0.100415, 0.100415, 0.100415, 0.161688, 0.133089, 0.133089, 0.133089, 0.133089, 0.133089, 0.133089, 0.411282, 0.411282, 0.411282, 0.110879, 0.110879, 0.110879, 0.147828]"
CCc1cc(SCC(N)=O)n2c(nc3ccccc23)c1C#N,"[-0.318748, -0.12631, 0.171299, -0.255277, 0.181455, -0.033261, -0.298319, 0.673618, -0.679659, -0.73588, -0.05944, 0.317253, -0.577008, 0.179762, -0.168071, -0.086295, -0.097789, -0.169444, 0.08732, -0.127164, 0.338722, -0.493335, 0.111626, 0.111626, 0.111626, 0.100655, 0.100655, 0.157892, 0.161441, 0.161441, 0.395413, 0.395413, 0.130294, 0.110953, 0.113533, 0.114005]"
O=C([O-])CC1CS(=O)(=O)c2ccccc2NC1=O,"[-0.799235, 0.749669, -0.860493, -0.2983, -0.055685, -0.336483, 1.153518, -0.665358, -0.665358, -0.220065, -0.06141, -0.104529, -0.040487, -0.176717, 0.248526, -0.440958, 0.570636, -0.633999, 0.12803, 0.12803, 0.100949, 0.178202, 0.178202, 0.130789, 0.127417, 0.126123, 0.151596, 0.387387]"
[NH3+]CC1(C(=O)Nc2ccccc2C(F)(F)F)CC1,"[-0.444605, 0.012629, -0.01732, 0.55487, -0.572191, -0.410798, 0.272982, -0.19365, -0.051103, -0.113658, -0.077857, -0.246006, 0.771427, -0.253779, -0.239535, -0.259085, -0.257565, -0.252665, 0.402851, 0.402851, 0.402851, 0.104194, 0.104194, 0.271643, 0.129416, 0.120313, 0.121316, 0.129613, 0.147167, 0.147167, 0.147167, 0.147167]"
CC(C[NH3+])(c1ccccc1Cl)[NH+]1CCOCC1,"[-0.458673, 0.217808, -0.071977, -0.399067, -0.079764, -0.096623, -0.095921, -0.053839, -0.15906, 0.111261, -0.094638, -0.051814, -0.100029, 0.039804, -0.33026, 0.039804, -0.100029, 0.161205, 0.161205, 0.161205, 0.13526, 0.13526, 0.388107, 0.388107, 0.388107, 0.132258, 0.121309, 0.126033, 0.143345, 0.331986, 0.13296, 0.13296, 0.094447, 0.094447, 0.094447, 0.094447, 0.13296, 0.13296]"
CC(C)C1Oc2ccc(Br)cc2C1O,"[-0.359399, 0.063981, -0.359399, 0.091529, -0.287779, 0.229657, -0.198357, -0.11737, 0.081062, -0.161049, -0.152988, -0.073093, 0.191162, -0.644354, 0.106018, 0.106018, 0.106018, 0.062871, 0.106018, 0.106018, 0.106018, 0.070619, 0.143806, 0.131545, 0.141204, 0.064309, 0.445937]"
CC1(CNC(=O)NCC2CCCC(O)C2)Cc2ccccc2C1,"[-0.393406, 0.181856, -0.028663, -0.461671, 0.69626, -0.779108, -0.468404, 0.008616, 0.014714, -0.162976, -0.119224, -0.19346, 0.270965, -0.679362, -0.242913, -0.224809, 0.062106, -0.158855, -0.117421, -0.117421, -0.158855, 0.062106, -0.224809, 0.113542, 0.113542, 0.113542, 0.071572, 0.071572, 0.326016, 0.312003, 0.065733, 0.065733, 0.059518, 0.080214, 0.080214, 0.071219, 0.071219, 0.080565, 0.080565, 0.024689, 0.432138, 0.090684, 0.090684, 0.096993, 0.096993, 0.112032, 0.103868, 0.103868, 0.112032, 0.096993, 0.096993]"
Cc1nn(-c2ccc(F)c(F)c2F)c2oc(=O)cc(C(F)(F)F)c12,"[-0.398735, 0.26814, -0.3845, 0.072863, 0.047587, -0.135557, -0.196606, 0.20249, -0.125734, 0.071313, -0.101649, 0.14237, -0.112141, 0.318172, -0.237568, 0.642143, -0.575364, -0.300447, 0.002942, 0.75923, -0.237607, -0.237607, -0.237607, -0.202967, 0.142929, 0.142929, 0.142929, 0.158666, 0.169719, 0.19967]"
COC(=O)c1sc(Br)c(Br)c1F,"[-0.128218, -0.23517, 0.628162, -0.604135, -0.278092, 0.185637, -0.015464, 0.020543, -0.077979, -0.018741, 0.283552, -0.107041, 0.115649, 0.115649, 0.115649]"
COc1ccc(CN(Cc2nccs2)S(C)(=O)=O)cc1,"[-0.129595, -0.255712, 0.268538, -0.226138, -0.112605, 0.038519, -0.056087, -0.306746, -0.080154, 0.189621, -0.453123, 0.042566, -0.227278, 0.081579, 1.269096, -0.564308, -0.660092, -0.660092, -0.112605, -0.226138, 0.105727, 0.105727, 0.105727, 0.129368, 0.11318, 0.091176, 0.091176, 0.122946, 0.122946, 0.119445, 0.183443, 0.215783, 0.215783, 0.215783, 0.11318, 0.129368]"
Cc1cc(-n2ccnc2C)n2c(nc3ccccc23)c1C#N,"[-0.387199, 0.232914, -0.294716, 0.313425, -0.122222, -0.098164, -0.019157, -0.548669, 0.386224, -0.434952, -0.104169, 0.318127, -0.566902, 0.179806, -0.168532, -0.089069, -0.098423, -0.159297, 0.092194, -0.136239, 0.339699, -0.493449, 0.145405, 0.145405, 0.145405, 0.185454, 0.166032, 0.132961, 0.152965, 0.152965, 0.152965, 0.135693, 0.11483, 0.117277, 0.111413]"
[O-]C(=O)Cc1nc2c(n(C)nc2C)c2nc(C)cn12,"[-0.800085, 0.758178, -0.834035, -0.383205, 0.387349, -0.462089, 0.063328, -0.049305, 0.221182, -0.249754, -0.442642, 0.188893, -0.37513, 0.268784, -0.564158, 0.259219, -0.385208, -0.186698, -0.044894, 0.15498, 0.137012, 0.123261, 0.141134, 0.122487, 0.133928, 0.131947, 0.131234, 0.130466, 0.130099, 0.134884, 0.15884]"
Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,"[-0.267209, 0.207445, -0.31044, -0.026769, 0.766153, -0.248501, -0.248501, -0.248501, -0.214555, 0.572552, -0.583848, -0.392635, 0.224394, -0.158116, -0.216881, 0.283282, -0.1725, -0.216881, -0.158116, 0.130909, 0.008422, 0.147701, 0.147701, 0.147701, 0.264237, 0.129498, 0.151979, 0.151979, 0.129498]"
CCC(C)n1c(O)c(C#N)c(C)c(C(=O)c2ccccc2F)c1=O,"[-0.322612, -0.136961, 0.18969, -0.391186, -0.209504, 0.459425, -0.439435, -0.260862, 0.34015, -0.517258, 0.238951, -0.389056, -0.304156, 0.492477, -0.534075, -0.177164, -0.070022, -0.119147, -0.027201, -0.230626, 0.304904, -0.154969, 0.512553, -0.600608, 0.104438, 0.104438, 0.104438, 0.082686, 0.082686, 0.073606, 0.122584, 0.122584, 0.122584, 0.467061, 0.147494, 0.147494, 0.147494, 0.121702, 0.120463, 0.119226, 0.15572]"
O1c2c(cc(CCN(O)CC)cc2)[C@H](O)c2c(cccc2)C1,"[-0.281029, 0.22341, -0.087565, -0.183523, 0.089746, -0.190802, -0.057865, -0.049912, -0.553545, -0.016238, -0.353711, -0.124782, -0.215726, 0.205895, -0.630697, -0.014324, 0.028624, -0.142463, -0.098167, -0.096554, -0.135539, 0.029021, 0.118696, 0.085477, 0.085477, 0.072645, 0.072645, 0.42322, 0.068644, 0.068644, 0.110251, 0.110251, 0.110251, 0.113492, 0.128045, 0.049112, 0.43656, 0.113899, 0.108777, 0.110081, 0.110274, 0.079653, 0.079653]"
[NH3+]C1CCN(c2nc3c(Cl)ccc(Cl)c3s2)C1,"[-0.490391, 0.199134, -0.21625, -0.005673, -0.087257, 0.283258, -0.506145, 0.151429, 0.075404, -0.121822, -0.138776, -0.166019, 0.114308, -0.114216, -0.086132, -0.009643, -0.098513, 0.409251, 0.409251, 0.409251, 0.092624, 0.114878, 0.114878, 0.085111, 0.085111, 0.140181, 0.146907, 0.104929, 0.104929]"
C[NH+](C)C1(C[NH3+])CCC(c2ccccc2Cl)C1,"[-0.258645, 0.026578, -0.258645, 0.194641, -0.059748, -0.429003, -0.223003, -0.135877, 0.004836, 0.020107, -0.139778, -0.102093, -0.086853, -0.164122, 0.097208, -0.132353, -0.249642, 0.154692, 0.154692, 0.154692, 0.318301, 0.154692, 0.154692, 0.154692, 0.146886, 0.146886, 0.394618, 0.394618, 0.394618, 0.11601, 0.11601, 0.081114, 0.081114, 0.067851, 0.124306, 0.11036, 0.115181, 0.130253, 0.115057, 0.115057]"
Cc1c(C2CCN(C(=O)NCC3CCCO3)CC2)noc1N,"[-0.316817, -0.166875, 0.167511, 0.002954, -0.170685, -0.006493, -0.25753, 0.638782, -0.729317, -0.460981, -0.034881, 0.18448, -0.185322, -0.152817, 0.069483, -0.369815, -0.006493, -0.170685, -0.428906, -0.155476, 0.388711, -0.701099, 0.117211, 0.117211, 0.117211, 0.076663, 0.092483, 0.092483, 0.074011, 0.074011, 0.320136, 0.079432, 0.079432, 0.049149, 0.09098, 0.09098, 0.083579, 0.083579, 0.056717, 0.056717, 0.074011, 0.074011, 0.092483, 0.092483, 0.388649, 0.388649]"
Cc1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)c(C)c1,"[-0.384408, 0.203402, -0.162925, -0.064377, -0.207459, 1.216909, -0.663571, -0.627155, -0.551942, -0.094569, 0.45658, -0.4935, 0.158016, -0.382717, -0.384637, -0.378445, 0.193519, -0.384427, -0.223929, 0.126406, 0.12723, 0.131811, 0.131057, 0.121022, 0.350983, 0.116892, 0.089784, 0.10716, 0.112453, 0.120776, 0.127449, 0.114909, 0.121598, 0.129084, 0.12097, 0.112715, 0.131189, 0.126548, 0.125439, 0.13016]"
C[NH+]1CCC2(CC1)OCC(C(=O)[O-])N2C(=O)c1cccs1,"[-0.248189, 0.035222, -0.021981, -0.272498, 0.406783, -0.272498, -0.021981, -0.355433, 0.055312, -0.047023, 0.66691, -0.833302, -0.73761, -0.245429, 0.541441, -0.620404, -0.138207, -0.116216, -0.113614, -0.18453, 0.095774, 0.141883, 0.141883, 0.141883, 0.345057, 0.112594, 0.112594, 0.124922, 0.124922, 0.124922, 0.124922, 0.112594, 0.112594, 0.083459, 0.083459, 0.100176, 0.135443, 0.134277, 0.169891]"
COc1ccc(C)cc1-c1cnnn1C(C)(C)C(=O)[O-],"[-0.128216, -0.26471, 0.212818, -0.210043, -0.131488, 0.148612, -0.374595, -0.1797, -0.060123, 0.103731, -0.092136, -0.319859, -0.211138, 0.094667, 0.168952, -0.392355, -0.392355, 0.64894, -0.784149, -0.804366, 0.102722, 0.102722, 0.102722, 0.139683, 0.117175, 0.119188, 0.119188, 0.119188, 0.121823, 0.162928, 0.126696, 0.126696, 0.126696, 0.126696, 0.126696, 0.126696]"
F/C(=C/C[NH3+])COc1ccc(C(=O)N[C@@H](c2ccccc2)C)cc1,"[-0.16661, 0.24348, -0.310253, 0.093847, -0.435896, -0.044789, -0.250221, 0.268748, -0.234444, -0.05848, -0.09372, 0.549682, -0.690789, -0.427081, 0.181241, 0.044733, -0.15504, -0.093088, -0.109949, -0.093806, -0.147673, -0.387188, -0.081346, -0.214343, 0.167601, 0.096586, 0.089596, 0.400901, 0.396029, 0.39858, 0.121825, 0.126334, 0.143573, 0.111979, 0.317689, 0.063577, 0.113045, 0.106636, 0.106131, 0.104755, 0.12147, 0.119749, 0.118786, 0.116512, 0.12899, 0.14264]"
Cc1cccc(-n2nc3c(C)n[nH]c(=O)c3c2-n2cccc2)c1C,"[-0.371499, 0.118988, -0.147362, -0.078007, -0.167458, 0.062622, 0.095249, -0.367128, 0.117773, 0.228968, -0.400112, -0.281329, -0.218576, 0.553703, -0.668611, -0.251284, 0.224189, -0.00817, -0.082725, -0.187904, -0.187904, -0.082725, 0.03927, -0.369717, 0.123652, 0.123652, 0.123652, 0.11469, 0.11363, 0.136739, 0.137099, 0.137099, 0.137099, 0.366509, 0.125837, 0.138959, 0.138959, 0.125837, 0.12878, 0.12878, 0.12878]"
O(c1c(C[NH2+][C@@H]2[C@H](c3ccccc3)[NH2+][C@@H]3[C@H]2CCC3)cccc1)C,"[-0.202466, 0.209615, -0.049446, -0.031273, -0.240483, 0.079335, 0.067198, 0.01148, -0.141545, -0.078264, -0.092316, -0.074697, -0.154148, -0.258215, 0.146428, -0.069982, -0.156304, -0.111733, -0.185094, -0.120541, -0.133443, -0.064139, -0.235111, -0.137945, 0.143641, 0.128525, 0.28866, 0.318134, 0.128831, 0.132251, 0.128747, 0.115185, 0.115124, 0.114426, 0.1315, 0.368675, 0.364122, 0.097359, 0.113542, 0.085129, 0.085676, 0.07209, 0.077445, 0.086937, 0.105436, 0.124797, 0.110257, 0.11452, 0.13716, 0.11763, 0.109399, 0.107891]"
N#CC1CC(C#N)(C(=O)c2ccccc2)C2C=Cc3ccccc3N12,"[-0.510674, 0.325163, 0.083089, -0.215603, -0.033272, 0.317952, -0.481772, 0.422455, -0.457043, -0.047709, -0.096977, -0.091525, -0.06623, -0.091525, -0.096977, 0.102875, -0.165194, -0.119714, 0.003554, -0.123934, -0.13953, -0.073965, -0.211853, 0.152134, -0.19545, 0.15683, 0.138006, 0.138006, 0.117409, 0.120499, 0.117355, 0.120499, 0.117409, 0.089865, 0.122158, 0.122982, 0.111356, 0.1069, 0.106618, 0.125832]"
CC(=O)C1CC(=O)c2c(O)ccc(Br)c2C1,"[-0.483001, 0.571168, -0.562202, -0.066737, -0.284721, 0.514307, -0.583326, -0.214228, 0.352784, -0.52869, -0.246142, -0.072263, 0.017541, -0.128144, 0.091512, -0.194376, 0.15947, 0.15947, 0.15947, 0.099594, 0.124101, 0.124101, 0.478617, 0.163475, 0.135591, 0.106314, 0.106314]"
Cc1c(Cl)cnn1C(C)C(=O)N1C(C)CCCC1C,"[-0.384941, 0.14071, -0.036974, -0.092024, -0.057593, -0.419457, 0.112812, 0.027848, -0.374856, 0.468188, -0.630828, -0.215149, 0.17874, -0.394242, -0.180956, -0.120056, -0.180956, 0.17874, -0.394242, 0.135994, 0.135994, 0.135994, 0.150738, 0.111482, 0.132739, 0.132739, 0.132739, 0.057842, 0.116725, 0.116725, 0.116725, 0.085218, 0.085218, 0.074956, 0.074956, 0.085218, 0.085218, 0.057842, 0.116725, 0.116725, 0.116725]"
COc1ccc(N(CC(O)O)C(C)=O)cc1NCC(O)O,"[-0.130249, -0.224479, 0.149638, -0.211244, -0.1966, 0.170762, -0.194677, -0.1312, 0.482232, -0.66804, -0.66804, 0.61398, -0.483458, -0.679188, -0.280047, 0.13844, -0.407879, -0.088801, 0.477309, -0.677713, -0.677713, 0.104769, 0.104769, 0.104769, 0.133681, 0.109222, 0.11212, 0.11212, 0.028658, 0.451802, 0.451802, 0.153748, 0.153748, 0.153748, 0.133559, 0.265635, 0.088264, 0.088264, 0.025102, 0.455593, 0.455593]"
S1(=O)(=O)[C@H]2N(C(=O)/C2=C/c2ncccc2)C(C([O-])=O)=CC1,"[1.142495, -0.659931, -0.642026, -0.099226, -0.15973, 0.499329, -0.536908, -0.080321, -0.099368, 0.248764, -0.435725, 0.112327, -0.128552, -0.029543, -0.156061, 0.010276, 0.684701, -0.80717, -0.79793, -0.131797, -0.305183, 0.181806, 0.143846, 0.097327, 0.133079, 0.130205, 0.131609, 0.148794, 0.21097, 0.193944]"
COc1cccc(-n2ncc(C(=O)[O-])c2C(C)(C)C)c1,"[-0.131666, -0.238899, 0.278665, -0.235371, -0.044599, -0.19803, 0.156269, 0.101959, -0.432969, -0.018364, -0.226016, 0.743356, -0.826574, -0.827588, 0.073707, 0.230021, -0.379421, -0.379421, -0.379421, -0.278649, 0.107228, 0.107228, 0.107228, 0.133829, 0.1157, 0.133733, 0.141308, 0.112235, 0.112235, 0.112235, 0.112235, 0.112235, 0.112235, 0.112235, 0.112235, 0.112235, 0.15665]"
CCOC(=O)C(C#N)(COC)C(C)(C#N)c1ccccc1,"[-0.361853, 0.118088, -0.248486, 0.577116, -0.560317, -0.08605, 0.30415, -0.447963, 0.007122, -0.261741, -0.12439, 0.109257, -0.404789, 0.296797, -0.458944, 0.028223, -0.13197, -0.08603, -0.092728, -0.08603, -0.13197, 0.121601, 0.121601, 0.121601, 0.084138, 0.084138, 0.091476, 0.091476, 0.099395, 0.099395, 0.099395, 0.149139, 0.149139, 0.149139, 0.118454, 0.115543, 0.11288, 0.115543, 0.118454]"
CCN1CC2C3=C(CCC2S1(=O)=O)CN(C(=O)C1CC1)C3,"[-0.349891, 0.047527, -0.334164, -0.053, -0.024217, -0.011815, 0.0266, -0.143327, -0.122763, -0.1792, 1.176762, -0.659466, -0.659466, -0.065976, -0.141933, 0.530688, -0.705782, -0.147076, -0.210834, -0.210834, -0.048793, 0.11797, 0.11797, 0.11797, 0.070742, 0.070742, 0.094021, 0.094021, 0.095198, 0.100705, 0.100705, 0.096187, 0.096187, 0.155706, 0.090388, 0.090388, 0.12392, 0.118723, 0.118723, 0.118723, 0.118723, 0.089622, 0.089622]"
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]"
COc1ccc2c(c1)=C(CCN1C(=O)OC(C)(C)C1(C)O)C(C)N=2,"[-0.127551, -0.23, 0.250448, -0.133328, -0.154182, 0.254447, -0.029638, -0.291814, 0.04813, -0.193716, 0.00194, -0.309017, 0.704122, -0.697542, -0.380834, 0.314248, -0.414961, -0.414961, 0.407217, -0.457395, -0.615776, 0.153658, -0.362144, -0.591867, 0.107196, 0.107196, 0.107196, 0.139163, 0.128663, 0.133796, 0.106586, 0.106586, 0.097103, 0.097103, 0.133155, 0.133155, 0.133155, 0.133155, 0.133155, 0.133155, 0.146253, 0.146253, 0.146253, 0.43921, 0.096696, 0.122111, 0.122111, 0.122111]"
CC(C(=O)[O-])C(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.33788, -0.144502, 0.714369, -0.789773, -0.85064, 0.316057, -0.618718, -0.171667, 0.173928, 0.10299, -0.526166, 0.16171, -0.370088, -0.146874, -0.053652, -0.25687, 0.334488, -0.164419, -0.368239, 0.295171, -0.152831, 0.115295, 0.115295, 0.115295, 0.090255, 0.415871, 0.116569, 0.116569, 0.171743, 0.141227, 0.119406, 0.149199, 0.186882]"
Cc1cc2c3c(c1)c(=O)cc(O)n3C(C)(C)CC2C,"[-0.370967, 0.150801, -0.185463, -0.000639, 0.119284, -0.11241, -0.172004, 0.452511, -0.719954, -0.502338, 0.476184, -0.47235, -0.183578, 0.333337, -0.417629, -0.417629, -0.24376, 0.053183, -0.358146, 0.118819, 0.118819, 0.118819, 0.119488, 0.107442, 0.177778, 0.474465, 0.12247, 0.12247, 0.12247, 0.12247, 0.12247, 0.12247, 0.101655, 0.101655, 0.066293, 0.110503, 0.110503, 0.110503]"
Brc1nnn(C23C[NH+](CC2)CCC3)n1,"[0.006418, 0.273453, -0.318974, -0.082937, 0.223177, 0.184291, -0.135895, 0.052665, -0.034766, -0.233645, -0.050645, -0.139111, -0.205231, -0.326744, 0.160031, 0.141495, 0.347837, 0.122683, 0.127377, 0.120458, 0.122478, 0.106907, 0.117885, 0.10997, 0.089311, 0.116651, 0.104861]"
O=C1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1,"[-0.512003, 0.535035, -0.183963, -0.188319, 0.322396, -0.566024, 0.420249, -0.101103, -0.212849, -0.212849, -0.468947, 0.313237, -0.23015, -0.019801, -0.144555, -0.121281, -0.121281, -0.144555, -0.019801, -0.117472, -0.342038, -0.183963, 0.136649, 0.136649, 0.096461, 0.115748, 0.115748, 0.115748, 0.115748, 0.071079, 0.071079, 0.076091, 0.076091, 0.062249, 0.062249, 0.062249, 0.062249, 0.076091, 0.076091, 0.071079, 0.071079, 0.11877, 0.11877, 0.11877, 0.136649, 0.136649]"
[NH3+]C1(CC(O)c2ccccc2Br)CC1,"[-0.488433, 0.312731, -0.27437, 0.239934, -0.636809, -0.023099, -0.114249, -0.097542, -0.073115, -0.146189, 0.069747, -0.122749, -0.285091, -0.285091, 0.404155, 0.404155, 0.404155, 0.114221, 0.114221, 0.033054, 0.436208, 0.11995, 0.11552, 0.119989, 0.128335, 0.132591, 0.132591, 0.132591, 0.132591]"
S=C1Nc2c(cc(F)cc2)N(C(=O)OC)[C@H]1CC,"[-0.638102, 0.319478, -0.261419, 0.105509, 0.158509, -0.31204, 0.308772, -0.161207, -0.237646, -0.133571, -0.23613, 0.690604, -0.624087, -0.250234, -0.129507, 0.045812, -0.118686, -0.321496, 0.375596, 0.161267, 0.156265, 0.15309, 0.125059, 0.1127, 0.113308, 0.097895, 0.09573, 0.08762, 0.106562, 0.098374, 0.111977]"
CC([NH3+])c1nnc(-c2c(F)cccc2Br)o1,"[-0.39674, 0.167743, -0.468765, 0.333826, -0.321001, -0.330831, 0.375101, -0.182283, 0.309181, -0.142462, -0.228731, -0.014801, -0.163005, 0.115997, -0.085667, -0.210613, 0.141312, 0.141312, 0.141312, 0.144631, 0.409153, 0.409153, 0.409153, 0.166828, 0.136919, 0.143282]"
CC(=O)N1c2ccsc2NCC2CCCCC12,"[-0.484722, 0.60738, -0.702791, -0.201741, 0.03109, -0.192407, -0.23283, 0.018449, 0.089051, -0.40256, 0.004724, -0.046816, -0.154675, -0.125068, -0.116245, -0.188254, 0.091273, 0.157779, 0.157779, 0.157779, 0.141064, 0.162951, 0.334668, 0.07704, 0.07704, 0.070242, 0.079133, 0.079133, 0.070429, 0.070429, 0.071356, 0.071356, 0.083908, 0.083908, 0.060149]"
O=C([O-])c1cncc(OC2CC2)c1I,"[-0.798489, 0.706278, -0.79917, -0.096136, 0.076767, -0.381176, 0.011722, 0.190436, -0.305077, 0.161789, -0.265813, -0.265813, -0.034137, -0.018595, 0.111444, 0.121793, 0.070882, 0.128325, 0.128325, 0.128325, 0.128325]"
COc1c(N)c(C)c(Cl)c(C)c1C(=O)C1CCC[NH2+]1,"[-0.130722, -0.239912, 0.107555, 0.145314, -0.688669, 0.023022, -0.358867, 0.02308, -0.103688, 0.074941, -0.37804, -0.199322, 0.44907, -0.475404, 0.03243, -0.168696, -0.138968, 0.006182, -0.208617, 0.103649, 0.103649, 0.103649, 0.348085, 0.348085, 0.127325, 0.127325, 0.127325, 0.124534, 0.124534, 0.124534, 0.129027, 0.105649, 0.105649, 0.095879, 0.095879, 0.105717, 0.105717, 0.36155, 0.36155]"
[NH3+]CCC1COc2cc3oc(=O)sc3cc2C1,"[-0.45048, 0.051987, -0.199535, -0.003176, 0.028324, -0.269801, 0.231731, -0.308418, 0.224627, -0.22096, 0.53437, -0.528654, 0.000443, -0.079225, -0.139912, -0.016344, -0.185752, 0.400596, 0.400596, 0.400596, 0.091939, 0.091939, 0.096956, 0.096956, 0.07168, 0.08278, 0.08278, 0.174017, 0.143496, 0.098224, 0.098224]"
O=C1Nc2c(Br)cccc2C2(CCCC2)N1,"[-0.772906, 0.719844, -0.444265, 0.165009, 0.006217, -0.101334, -0.138745, -0.103726, -0.11339, -0.059618, 0.275912, -0.203049, -0.116515, -0.116515, -0.203049, -0.50101, 0.342576, 0.130542, 0.116744, 0.113956, 0.091062, 0.091062, 0.069205, 0.069205, 0.069205, 0.069205, 0.091062, 0.091062, 0.362257]"
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]"
Fc1cc(/C=C2/C(=O)/C(=C/c3cc(F)ccc3)C[NH2+]C2)ccc1,"[-0.168752, 0.30798, -0.282509, 0.122658, -0.072056, -0.071093, 0.424644, -0.565999, -0.070546, -0.067162, 0.121285, -0.281854, 0.30743, -0.168107, -0.23556, -0.050668, -0.170263, -0.033929, -0.170518, -0.035165, -0.169689, -0.050439, -0.236607, 0.162607, 0.131357, 0.127594, 0.16155, 0.151332, 0.116414, 0.123794, 0.111562, 0.143585, 0.377834, 0.360641, 0.142888, 0.114882, 0.123402, 0.115964, 0.151514]"
S=c1[nH]cnc2n(CC[C@@]3(CC)OC(=O)C(=C)C3)cnc12,"[-0.72525, 0.299436, -0.246176, 0.267294, -0.432865, 0.272051, -0.050658, -0.017495, -0.25257, 0.318622, -0.166713, -0.325249, -0.340717, 0.602102, -0.637491, 0.006753, -0.258321, -0.264645, 0.170951, -0.480529, 0.016944, 0.386423, 0.145678, 0.098993, 0.123127, 0.104649, 0.113856, 0.098407, 0.087786, 0.108775, 0.107204, 0.113987, 0.150838, 0.167521, 0.135051, 0.129725, 0.172504]"
Nc1c(NCCC[NH+]2CCOCC2)c2ccccc2oc1=O,"[-0.691612, -0.078065, 0.202728, -0.283406, 0.024116, -0.202483, -0.046507, 0.003267, -0.095188, 0.038424, -0.337622, 0.039604, -0.093967, -0.098489, -0.092185, -0.122006, -0.05782, -0.204432, 0.258893, -0.285254, 0.516448, -0.706254, 0.329628, 0.327942, 0.316237, 0.093317, 0.087863, 0.097913, 0.113621, 0.125399, 0.118641, 0.330797, 0.132824, 0.135179, 0.075606, 0.100488, 0.076833, 0.100026, 0.133322, 0.134617, 0.099406, 0.119488, 0.118688, 0.143972]"
O(c1c(OC)ccc([C@@H]2N=C(CC)C(C)(C)N2O)c1)C,"[-0.246562, 0.157641, 0.147418, -0.192477, -0.136407, -0.215015, -0.13583, 0.008065, 0.179359, -0.521462, 0.267346, -0.145617, -0.309737, 0.205376, -0.400799, -0.400799, -0.123808, -0.518406, -0.255254, -0.124091, 0.101788, 0.101788, 0.101788, 0.133276, 0.110117, 0.080598, 0.098489, 0.098489, 0.108124, 0.108124, 0.108124, 0.123671, 0.123671, 0.123671, 0.123671, 0.123671, 0.123671, 0.427624, 0.135344, 0.101788, 0.101788, 0.101788]"
CC1CN(C(=O)C(O)C2CCOCC2)CC(c2ccccc2)O1,"[-0.395342, 0.225419, -0.124542, -0.139217, 0.457433, -0.653586, 0.096318, -0.603787, -0.012831, -0.1986, 0.078835, -0.367411, 0.078835, -0.1986, -0.09528, 0.135568, 0.036333, -0.143817, -0.095373, -0.107617, -0.095373, -0.143817, -0.349123, 0.123946, 0.123946, 0.123946, 0.044182, 0.110045, 0.110045, 0.092664, 0.418701, 0.068343, 0.088401, 0.088401, 0.058919, 0.058919, 0.058919, 0.058919, 0.088401, 0.088401, 0.103714, 0.103714, 0.0567, 0.112279, 0.107694, 0.106409, 0.107694, 0.112279]"
[O-][N+](=O)OCc1cc(OC(=O)c2c(OC(=O)C)cccc2)ccc1,"[-0.406585, 0.727874, -0.383833, -0.205095, -0.00821, 0.09378, -0.250503, 0.267504, -0.283447, 0.616371, -0.557003, -0.179785, 0.266214, -0.309572, 0.730978, -0.594246, -0.516085, -0.195846, -0.040779, -0.109176, -0.069524, -0.19662, -0.067768, -0.156018, 0.113007, 0.113007, 0.156803, 0.176126, 0.176126, 0.176126, 0.151523, 0.119195, 0.122683, 0.130393, 0.147798, 0.118879, 0.125705]"
CC(C)C1C2OC(=O)C1C1CCC3C[NH+](C)C2C13C,"[-0.36125, 0.084121, -0.36125, -0.073287, 0.134686, -0.344078, 0.624481, -0.594342, -0.181131, -0.033686, -0.149035, -0.147706, -0.054465, -0.078461, 0.057627, -0.262993, -0.010438, 0.080866, -0.386497, 0.108118, 0.108118, 0.108118, 0.057913, 0.108118, 0.108118, 0.108118, 0.089299, 0.104784, 0.130983, 0.070925, 0.08628, 0.08628, 0.086377, 0.086377, 0.081346, 0.12697, 0.12697, 0.338474, 0.145775, 0.145775, 0.145775, 0.116758, 0.127023, 0.127023, 0.127023]"
[NH3+]CC(c1cc2cccc(Br)c2o1)C1CC1,"[-0.438477, 0.018194, -0.086557, 0.238397, -0.296072, 0.035926, -0.137777, -0.100926, -0.147852, 0.012233, -0.104711, 0.147357, -0.227726, -0.035854, -0.239116, -0.239116, 0.397065, 0.397065, 0.397065, 0.101617, 0.101617, 0.114472, 0.172952, 0.126402, 0.117133, 0.131011, 0.096051, 0.112406, 0.112406, 0.112406, 0.112406]"
Cc1cc2nc(C(C)C)c(CO)n2cc1Br,"[-0.372173, 0.150178, -0.254048, 0.298111, -0.603295, 0.138287, 0.086214, -0.35294, -0.35294, -0.039692, 0.089675, -0.623957, 0.023716, -0.045423, -0.006159, -0.097958, 0.127988, 0.127988, 0.127988, 0.156195, 0.058993, 0.106323, 0.106323, 0.106323, 0.106323, 0.106323, 0.106323, 0.072373, 0.072373, 0.43793, 0.14264]"
Cc1cc2c(o1)c1cnn(CC(=O)NCC3CC3)c(=O)c1n2C(C)C,"[-0.421934, 0.320751, -0.354775, 0.075787, 0.084605, -0.195432, -0.092528, 0.050022, -0.328341, 0.062132, -0.198391, 0.574992, -0.676797, -0.404526, 0.027684, -0.028946, -0.240998, -0.240998, 0.410291, -0.64705, -0.045015, -0.01096, 0.204925, -0.388155, -0.388155, 0.146305, 0.146305, 0.146305, 0.179469, 0.129025, 0.142984, 0.142984, 0.345525, 0.06836, 0.06836, 0.087983, 0.11315, 0.11315, 0.11315, 0.11315, 0.067356, 0.121376, 0.121376, 0.121376, 0.121376, 0.121376, 0.121376]"
Cc1c(C#N)c(=O)oc2c(Br)cc(Cl)cc12,"[-0.405864, 0.255164, -0.205173, 0.341458, -0.472288, 0.61344, -0.58664, -0.235895, 0.211914, 0.026131, -0.062357, -0.151236, 0.159612, -0.112435, -0.158018, -0.048626, 0.164018, 0.164018, 0.164018, 0.178481, 0.160276]"
COc1ccc(Br)c2c1C[NH+](C(C)C(=O)[O-])CC2,"[-0.134712, -0.208003, 0.218102, -0.225655, -0.113464, 0.02823, -0.135518, 0.036544, -0.074566, -0.053349, -0.02372, 0.020908, -0.362367, 0.67385, -0.794253, -0.778584, -0.022111, -0.184317, 0.108956, 0.108956, 0.108956, 0.141129, 0.130843, 0.124492, 0.124492, 0.334207, 0.122941, 0.12753, 0.12753, 0.12753, 0.117152, 0.117152, 0.10556, 0.10556]"
Cc1nc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)cc2O)cs1,"[-0.400542, 0.283395, -0.474699, 0.20566, -0.114344, -0.083702, 0.771393, -0.252475, -0.252475, -0.252475, -0.329751, -0.099788, 0.144466, -0.14358, -0.072273, -0.277361, 0.373845, -0.565887, -0.412815, 0.334092, -0.50432, -0.264994, 0.046898, 0.147282, 0.147282, 0.147282, 0.345376, 0.108774, 0.134731, 0.480271, 0.18323, 0.464441, 0.183061]"
COC(=O)C1=C(C(=O)OC)[C@]2(C)C(C)=C(C)[C@]12C,"[-0.133033, -0.23181, 0.622014, -0.603097, -0.119637, -0.119637, 0.622014, -0.603097, -0.23181, -0.133033, 0.094455, -0.365837, 0.017156, -0.345807, 0.017156, -0.345807, 0.094455, -0.365837, 0.115935, 0.115935, 0.115935, 0.115935, 0.115935, 0.115935, 0.119404, 0.119404, 0.119404, 0.119859, 0.119859, 0.119859, 0.119859, 0.119859, 0.119859, 0.119404, 0.119404, 0.119404]"
[NH2+]=C1CCCCN1c1ccc2c(c1)OC(F)(F)O2,"[-0.607135, 0.47766, -0.25477, -0.103675, -0.150205, -0.03252, -0.126903, 0.155509, -0.175692, -0.154797, 0.165837, 0.184341, -0.251223, -0.334291, 0.889395, -0.242514, -0.242514, -0.334833, 0.40041, 0.40041, 0.142254, 0.142254, 0.085053, 0.085053, 0.089468, 0.089468, 0.101545, 0.101545, 0.149212, 0.163775, 0.187886]"
CC1(c2ccc(N)cc2C(F)(F)F)COCC[NH2+]1,"[-0.434323, 0.238258, -0.040791, -0.132483, -0.203534, 0.322173, -0.692771, -0.232655, -0.136564, 0.768267, -0.254004, -0.254004, -0.254004, -0.042181, -0.308356, 0.029928, -0.047404, -0.240085, 0.140651, 0.140651, 0.140651, 0.139593, 0.137949, 0.36426, 0.36426, 0.146153, 0.098234, 0.098234, 0.092134, 0.092134, 0.127254, 0.127254, 0.352562, 0.352562]"
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)o1,"[-0.404133, 0.236056, -0.128548, -0.60042, 0.579421, -0.591744, 1.225882, -0.640072, -0.640072, -0.20997, -0.049225, -0.233188, 0.352485, -0.633305, -0.233188, -0.049225, -0.251093, 0.139439, 0.139439, 0.139439, 0.151437, 0.40482, 0.127052, 0.144275, 0.376557, 0.376557, 0.144275, 0.127052]"
IC/C=C/C(=O)OCCC,"[-0.140219, -0.142763, 0.042796, -0.290199, 0.647559, -0.642923, -0.299419, 0.071604, -0.114645, -0.319615, 0.142319, 0.152435, 0.112164, 0.158767, 0.076281, 0.076173, 0.081185, 0.081002, 0.103879, 0.101284, 0.102335]"
CCn1ccnc1C1CC2CN(C)C(=O)C23CCC[NH+]13,"[-0.355119, 0.007316, -0.001605, -0.111093, -0.044786, -0.465872, 0.190473, 0.039483, -0.188931, -0.046425, -0.062023, -0.103184, -0.21544, 0.458861, -0.613452, 0.066883, -0.190787, -0.127318, -0.036933, -0.031454, 0.119278, 0.119278, 0.119278, 0.101104, 0.101104, 0.15376, 0.126919, 0.133596, 0.109961, 0.109961, 0.111094, 0.102463, 0.102463, 0.116721, 0.116721, 0.116721, 0.108214, 0.108214, 0.095281, 0.095281, 0.108428, 0.108428, 0.34714]"
Nc1nc(C(F)(F)F)c(Br)c(=O)n1N,"[-0.645101, 0.553361, -0.52626, 0.072013, 0.753425, -0.244809, -0.244809, -0.244809, -0.163948, -0.066413, 0.478789, -0.628038, -0.022877, -0.555974, 0.399823, 0.399823, 0.342901, 0.342901]"
Cc1nc(C(=O)NCc2nnc(C(C)C)s2)c2ccccn12,"[-0.424728, 0.327361, -0.435815, -0.066564, 0.533213, -0.720363, -0.374011, -0.026878, 0.176908, -0.271638, -0.32871, 0.177457, 0.07862, -0.362681, -0.362681, 0.040848, 0.122668, -0.155604, -0.057396, -0.154762, 0.011544, -0.015615, 0.148033, 0.148033, 0.148033, 0.314829, 0.106205, 0.106205, 0.086298, 0.116303, 0.116303, 0.116303, 0.116303, 0.116303, 0.116303, 0.133089, 0.122648, 0.139273, 0.138362]"
Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1,"[-0.71361, 0.325443, -0.225083, -0.076778, -0.108805, 0.58298, -0.682934, -0.303996, -0.014657, -0.184843, 0.061891, -0.15802, -0.113378, -0.111525, -0.152386, 0.023153, -0.049254, -0.076778, -0.225083, 0.37102, 0.37102, 0.133755, 0.113736, 0.083447, 0.083447, 0.09298, 0.09298, 0.112785, 0.107163, 0.106766, 0.111321, 0.087875, 0.087875, 0.113736, 0.133755]"
Fc1ccc(N2C(n3cncc3)=[NH+]c3c(cccc3)C2CC(=O)C)cc1,"[-0.160265, 0.305606, -0.203316, -0.126907, 0.11149, -0.14964, 0.479781, -0.11468, 0.13838, -0.462326, -0.01267, -0.091089, -0.337862, 0.186019, -0.040317, -0.115869, -0.091654, -0.081687, -0.1692, 0.141235, -0.341661, 0.61589, -0.580172, -0.489227, -0.126284, -0.204969, 0.159229, 0.15504, 0.178469, 0.141118, 0.176579, 0.394423, 0.130803, 0.120362, 0.122289, 0.150635, 0.109008, 0.130206, 0.159263, 0.173733, 0.123614, 0.171652, 0.167658, 0.157315]"
Clc1nc(N2CC[NH+](C)CC2)nc(NC2CCCC2)c1OC,"[-0.095863, 0.247821, -0.562669, 0.505424, -0.198883, -0.056443, -0.066341, 0.047423, -0.254148, -0.068901, -0.05633, -0.577608, 0.366542, -0.393143, 0.171809, -0.177482, -0.108165, -0.111909, -0.178263, -0.0264, -0.227079, -0.140545, 0.105508, 0.099815, 0.120102, 0.12968, 0.347469, 0.144688, 0.144334, 0.144997, 0.119757, 0.129855, 0.108107, 0.100055, 0.331542, 0.052441, 0.074255, 0.080325, 0.063253, 0.061656, 0.065124, 0.063023, 0.076912, 0.085762, 0.116423, 0.103367, 0.092702]"
NC(=[NH2+])c1cc(C(F)(F)F)ccc1-n1cc(Cl)cn1,"[-0.63026, 0.574471, -0.621336, -0.091282, -0.091051, -0.144728, 0.76898, -0.256261, -0.256261, -0.256261, -0.055583, -0.164842, 0.151102, 0.137689, -0.1434, 0.04225, -0.083969, -0.054276, -0.268744, 0.410679, 0.410679, 0.406312, 0.406312, 0.153049, 0.143205, 0.163143, 0.188909, 0.161473]"
CC(C)c1nnc2sc(C3CCc4ccccc4C3)nn12,"[-0.353062, 0.060495, -0.354972, 0.254042, -0.364189, -0.387316, 0.195549, 0.062375, 0.177405, -0.02014, -0.156412, -0.155015, 0.05506, -0.162074, -0.111929, -0.110624, -0.15656, 0.059428, -0.190654, -0.269766, 0.061226, 0.114235, 0.114235, 0.114235, 0.081183, 0.114235, 0.114235, 0.114235, 0.108985, 0.090093, 0.090093, 0.091708, 0.091708, 0.110793, 0.105393, 0.105393, 0.111675, 0.097351, 0.097351]"
COCC1Cn2nnc(-c3cnn(C)c3)c2C[NH+]1Cc1cnn(C)c1,"[-0.138549, -0.259528, -0.004186, 0.057206, -0.111433, 0.138438, -0.210538, -0.33057, 0.08797, -0.059512, -0.036893, -0.429858, 0.245775, -0.262338, -0.115843, 0.051818, -0.101044, -0.021262, -0.078064, -0.057415, -0.04172, -0.434585, 0.245244, -0.26603, -0.132427, 0.098073, 0.098073, 0.098073, 0.079754, 0.079754, 0.14385, 0.130609, 0.130609, 0.146392, 0.134789, 0.134789, 0.134789, 0.157453, 0.169612, 0.169612, 0.315731, 0.155962, 0.155962, 0.150038, 0.134417, 0.134417, 0.134417, 0.178164]"
CC(C)N(C)c1cccc(NC(=O)NC2C3CCC(C3)C2CO)c1,"[-0.388121, 0.206247, -0.391655, -0.185582, -0.215614, 0.202291, -0.266929, -0.071091, -0.288616, 0.278035, -0.472265, 0.697262, -0.651861, -0.512745, 0.148134, -0.034657, -0.160267, -0.157829, -0.003708, -0.204176, -0.114636, 0.101294, -0.640295, -0.342192, 0.111601, 0.117814, 0.11145, 0.056052, 0.11745, 0.110876, 0.108582, 0.112207, 0.09172, 0.106965, 0.120458, 0.109842, 0.119154, 0.358088, 0.346301, 0.052015, 0.067153, 0.074374, 0.068984, 0.074937, 0.067027, 0.061574, 0.084832, 0.083802, 0.072122, 0.061405, 0.043362, 0.421909, 0.13692]"
ClCC[C@H]1C(=O)N[C@@]2([C@@H](O)CCC)C(=O)O[C@@]12C,"[-0.217317, -0.025333, -0.139792, -0.196509, 0.595194, -0.658857, -0.417357, -0.00758, 0.22081, -0.596966, -0.226504, -0.068614, -0.323683, 0.56789, -0.517123, -0.331036, 0.286921, -0.426951, 0.112576, 0.112576, 0.09507, 0.09507, 0.144809, 0.378754, 0.055727, 0.431324, 0.087434, 0.087434, 0.07125, 0.07125, 0.10038, 0.10038, 0.10038, 0.146131, 0.146131, 0.146131]"
CCCC(C)CSc1nnnn1-c1ccc(O)cc1,"[-0.32397, -0.073847, -0.15682, 0.089527, -0.367775, -0.172468, -0.024329, 0.206765, -0.361934, -0.115905, -0.171142, 0.071688, 0.088389, -0.131144, -0.223106, 0.34863, -0.564769, -0.223106, -0.131144, 0.096833, 0.096833, 0.096833, 0.064588, 0.064588, 0.076528, 0.076528, 0.052336, 0.110005, 0.110005, 0.110005, 0.112338, 0.112338, 0.138014, 0.149589, 0.48149, 0.149589, 0.138014]"
CC12CC(c3ccc(O)cc3O1)C(C(=O)c1ccccc1)C(=O)N2,"[-0.446594, 0.489412, -0.303348, -0.013497, -0.047827, -0.104767, -0.289101, 0.337808, -0.586581, -0.34258, 0.241171, -0.36882, -0.251327, 0.478513, -0.5401, -0.0393, -0.098842, -0.091966, -0.07436, -0.091966, -0.098842, 0.604749, -0.658543, -0.507342, 0.14217, 0.14217, 0.14217, 0.130403, 0.130403, 0.091728, 0.106846, 0.136527, 0.476932, 0.156003, 0.177104, 0.121241, 0.116483, 0.115482, 0.116483, 0.121241, 0.380668]"
CCOC(=O)C=C1CC(=O)c2c([nH]n(-c3nc(C)cc(C)n3)c2=O)N1,"[-0.365973, 0.13018, -0.310442, 0.647984, -0.638346, -0.45073, 0.365261, -0.351392, 0.546993, -0.623002, -0.401213, 0.414668, -0.275839, -0.118088, 0.488095, -0.508877, 0.394481, -0.414204, -0.337413, 0.398807, -0.414706, -0.525678, 0.535216, -0.604841, -0.333319, 0.1163, 0.11688, 0.120778, 0.065108, 0.066759, 0.175558, 0.168315, 0.166132, 0.373855, 0.144002, 0.132168, 0.140908, 0.153243, 0.13184, 0.142375, 0.144247, 0.393907]"
COc1ccccc1N1CC2CC(C3N=CC=N3)[NH+]3CCCC23C1=O,"[-0.133882, -0.192617, 0.181341, -0.233415, -0.081966, -0.122008, -0.162556, 0.073266, -0.158766, -0.052485, -0.052654, -0.213878, 0.102268, 0.177867, -0.397438, 0.099807, 0.099807, -0.397438, -0.069558, -0.032229, -0.138476, -0.195535, 0.073954, 0.473946, -0.579635, 0.107317, 0.107317, 0.107317, 0.132425, 0.113373, 0.108822, 0.121036, 0.104173, 0.104173, 0.113347, 0.114474, 0.114474, 0.13486, 0.131574, 0.147247, 0.147247, 0.360744, 0.107376, 0.107376, 0.103617, 0.103617, 0.120189, 0.120189]"
N#Cc1ccc(COC(=O)C2C[NH+](Cc3ccc(C#N)cc3)C2)cc1,"[-0.517842, 0.326072, 0.027211, -0.097572, -0.136556, 0.094154, 0.020266, -0.283016, 0.619166, -0.573093, -0.145556, -0.058933, 0.030667, -0.107953, 0.090642, -0.135913, -0.097005, 0.032381, 0.326072, -0.517842, -0.097005, -0.135913, -0.058933, -0.136556, -0.097572, 0.139631, 0.134618, 0.100607, 0.100607, 0.136849, 0.142583, 0.142583, 0.332497, 0.134782, 0.134782, 0.142826, 0.143011, 0.143011, 0.142826, 0.142583, 0.142583, 0.134618, 0.139631]"
O=c1c(-c2cc3ccccc3o2)coc2cc(O)ccc12,"[-0.61376, 0.436639, -0.202791, 0.234307, -0.304783, 0.016532, -0.133605, -0.12607, -0.09595, -0.206637, 0.203227, -0.22655, 0.132536, -0.135184, 0.271861, -0.365862, 0.383222, -0.547055, -0.231261, -0.041184, -0.175765, 0.171797, 0.119909, 0.10839, 0.107731, 0.142526, 0.144558, 0.188235, 0.48567, 0.144374, 0.114944]"
Cc1nc(C2C([NH3+])CCC[NH+]2Cc2ccccc2)c[nH]1,"[-0.429349, 0.414147, -0.566995, 0.071924, -0.013039, 0.160825, -0.471472, -0.200475, -0.137419, -0.037455, -0.01148, -0.093459, 0.064218, -0.144049, -0.091743, -0.094867, -0.091743, -0.144049, -0.07896, -0.281503, 0.144134, 0.144134, 0.144134, 0.154405, 0.089011, 0.401788, 0.401788, 0.401788, 0.111372, 0.111372, 0.100224, 0.100224, 0.102138, 0.102138, 0.311417, 0.125227, 0.125227, 0.12397, 0.109922, 0.110053, 0.109922, 0.12397, 0.153267, 0.375314]"
Clc1ncnc2n([C@@H]3[C@H]4[C@H]5[C@@H]([C@H](C4)C3)CCC5)cnc12,"[-0.083153, 0.289143, -0.472564, 0.283877, -0.451128, 0.283442, -0.074984, 0.099032, -0.069287, -0.012617, -0.023636, -0.005331, -0.209593, -0.221105, -0.153263, -0.118039, -0.153081, 0.179001, -0.47619, 0.014529, 0.107119, 0.067475, 0.082253, 0.053576, 0.053003, 0.069439, 0.093846, 0.093846, 0.093352, 0.093352, 0.069538, 0.069538, 0.063996, 0.063996, 0.071675, 0.071675, 0.157273]"
O=C([O-])c1cc(=O)n(C[NH+]2CCC(Cc3ccccc3)CC2)c(=O)[nH]1,"[-0.756271, 0.662693, -0.765061, 0.186057, -0.36651, 0.563305, -0.587487, -0.254036, 0.045531, -0.040679, -0.038476, -0.183052, 0.037935, -0.217397, 0.110177, -0.166139, -0.096541, -0.11813, -0.096726, -0.16145, -0.1932, -0.036712, 0.663183, -0.636215, -0.371757, 0.172584, 0.146835, 0.146835, 0.317444, 0.120159, 0.120159, 0.099175, 0.099175, 0.054934, 0.093201, 0.093201, 0.111144, 0.104622, 0.104911, 0.104622, 0.111144, 0.099175, 0.099175, 0.120159, 0.120159, 0.37815]"
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)C)[C@H]1OC1CCCCC1,"[-0.375952, 0.085999, 0.065062, -0.570506, 0.123617, -0.599048, 0.189852, -0.647413, -0.11929, -0.238634, 0.31943, -0.662764, -0.404119, 0.33094, -0.35881, 0.209939, -0.190581, -0.113964, -0.126714, -0.113964, -0.190581, 0.061002, 0.073089, 0.073089, 0.441843, 0.054525, 0.397299, 0.048636, 0.440854, 0.091523, 0.098141, 0.098141, 0.026664, 0.356768, 0.117469, 0.117469, 0.117469, 0.024311, 0.039569, 0.079434, 0.079434, 0.065015, 0.065015, 0.065927, 0.065927, 0.065015, 0.065015, 0.079434, 0.079434]"
CC1CCCCC1n1ccc2nc3ccn(N)c(=O)c3cc2c1=O,"[-0.362539, 0.03301, -0.162533, -0.115746, -0.111374, -0.182839, 0.084659, -0.112353, 0.067024, -0.279619, 0.289344, -0.478973, 0.29087, -0.28312, 0.037454, 0.099353, -0.610804, 0.465118, -0.644553, -0.144419, 0.002948, -0.139364, 0.499363, -0.638936, 0.109247, 0.108147, 0.109718, 0.056132, 0.079094, 0.068386, 0.06412, 0.067532, 0.073483, 0.066626, 0.085421, 0.088731, 0.06928, 0.130812, 0.144751, 0.145375, 0.138851, 0.33649, 0.334101, 0.121733]"
COc1c(Cl)c(OC)c(C#N)c(OC)c1C#N,"[-0.132492, -0.225142, 0.238471, -0.074783, -0.019518, 0.238471, -0.225142, -0.132492, -0.156817, 0.345885, -0.472789, 0.258993, -0.242356, -0.127614, -0.156817, 0.345885, -0.472789, 0.11196, 0.11196, 0.11196, 0.11196, 0.11196, 0.11196, 0.113097, 0.113097, 0.113097]"
CC1(C)CC1c1nc(-c2cccc(C[NH3+])c2)cs1,"[-0.381306, 0.235908, -0.381306, -0.281943, -0.151986, 0.212582, -0.427327, 0.171753, 0.047524, -0.124805, -0.088349, -0.152629, 0.060495, 0.009372, -0.442715, -0.188301, -0.265411, 0.051305, 0.112668, 0.112668, 0.112668, 0.112668, 0.112668, 0.112668, 0.123, 0.123, 0.117712, 0.10481, 0.113743, 0.117725, 0.106226, 0.106226, 0.397204, 0.397204, 0.397204, 0.134921, 0.182157]"
Cc1cn(C2OC(C(O)C(N)=O)C(O)C2O)c(=O)[nH]c1=O,"[-0.341372, -0.086051, 0.034434, -0.201932, 0.215058, -0.311986, 0.069186, 0.067771, -0.591647, 0.58685, -0.667109, -0.722436, 0.142463, -0.586207, 0.089393, -0.543485, 0.663605, -0.652734, -0.47347, 0.567752, -0.654204, 0.12291, 0.12291, 0.12291, 0.154124, 0.100344, 0.092081, 0.094919, 0.350447, 0.387761, 0.387761, 0.089841, 0.409297, 0.090676, 0.466322, 0.403818]"
Cc1oc2ncnc(NC3CCCC(C)C3C)c2c1C(=O)[O-],"[-0.413107, 0.3101, -0.22982, 0.391637, -0.591758, 0.292887, -0.542434, 0.423649, -0.383951, 0.129296, -0.177269, -0.119067, -0.159005, 0.051211, -0.362415, -0.007389, -0.354101, -0.20012, -0.222056, 0.702643, -0.729699, -0.812188, 0.144704, 0.144704, 0.144704, 0.08557, 0.285241, 0.037214, 0.082542, 0.082542, 0.067971, 0.067971, 0.071942, 0.071942, 0.044676, 0.101448, 0.101448, 0.101448, 0.050653, 0.105412, 0.105412, 0.105412]"
O=C([O-])C1(c2ccc3c(c2)OCCO3)CC2(CCCC2)C1,"[-0.840594, 0.695866, -0.822017, -0.004459, 0.073565, -0.163335, -0.193802, 0.131684, 0.147042, -0.254751, -0.275339, 0.022445, 0.020148, -0.278538, -0.232245, 0.181259, -0.171252, -0.119578, -0.119578, -0.171252, -0.232245, 0.109473, 0.133581, 0.132095, 0.092514, 0.092514, 0.092514, 0.092514, 0.084184, 0.084184, 0.069695, 0.069695, 0.061565, 0.061565, 0.061565, 0.061565, 0.069695, 0.069695, 0.084184, 0.084184]"
[O-]C(=O)CC[C@H]1C(=C(C)C)CC[C@@H](C)[C@@]12C(=O)O[C@H](c1cocc1)C2,"[-0.819045, 0.752019, -0.88446, -0.275712, -0.13646, -0.029624, -0.030759, 0.130122, -0.371389, -0.377382, -0.154426, -0.148179, 0.052074, -0.36311, -0.033368, 0.606604, -0.586198, -0.328004, 0.215403, -0.049263, -0.036388, -0.146929, 0.018177, -0.251311, -0.25864, 0.105278, 0.108209, 0.072334, 0.058581, 0.06522, 0.113785, 0.113872, 0.111044, 0.108805, 0.116236, 0.113906, 0.087219, 0.078165, 0.07251, 0.084042, 0.047157, 0.107072, 0.112282, 0.105934, 0.07801, 0.143914, 0.135959, 0.152325, 0.106613, 0.107778]"
C[NH+]1CC[NH+](CCc2cc3n(c2)CC[NH2+]C3)CC1,"[-0.245179, 0.035001, -0.077284, -0.083458, -0.004989, -0.040904, -0.178408, 0.032006, -0.341783, 0.076104, 0.005351, -0.182192, -0.055992, -0.032122, -0.196056, -0.053097, -0.08099, -0.078832, 0.146094, 0.146094, 0.146094, 0.343893, 0.147913, 0.147913, 0.148332, 0.148332, 0.331945, 0.112591, 0.112591, 0.105315, 0.105315, 0.149768, 0.138445, 0.107318, 0.107318, 0.125491, 0.125491, 0.380447, 0.380447, 0.126593, 0.126593, 0.148332, 0.148332, 0.147913, 0.147913]"
CC(C)c1ncc(C[NH+]2CCC(C)(c3cc[nH]n3)CC2)cn1,"[-0.347222, 0.029713, -0.347222, 0.410664, -0.453928, 0.115505, -0.022703, -0.099182, -0.000792, -0.04106, -0.199382, 0.141985, -0.388097, 0.150287, -0.313808, -0.017337, -0.092169, -0.414472, -0.199382, -0.04106, 0.115505, -0.453928, 0.109001, 0.109001, 0.109001, 0.066692, 0.109001, 0.109001, 0.109001, 0.127106, 0.144861, 0.144861, 0.319078, 0.119958, 0.119958, 0.100167, 0.100167, 0.118835, 0.118835, 0.118835, 0.152491, 0.138095, 0.356782, 0.100167, 0.100167, 0.119958, 0.119958, 0.127106]"
Cc1nc(C)c(COC(=O)CC(C)NC(=O)C2CCCC2)s1,"[-0.399745, 0.286225, -0.50895, 0.25159, -0.384467, -0.118883, 0.053706, -0.294495, 0.663587, -0.612312, -0.353638, 0.248635, -0.3983, -0.435797, 0.568175, -0.691823, -0.099748, -0.13811, -0.1129, -0.1129, -0.13811, 0.001597, 0.147163, 0.147163, 0.147163, 0.131727, 0.131727, 0.131727, 0.106243, 0.106243, 0.141474, 0.141474, 0.050075, 0.122657, 0.122657, 0.122657, 0.335838, 0.094895, 0.072444, 0.072444, 0.064002, 0.064002, 0.064002, 0.064002, 0.072444, 0.072444]"
O=C(C(c1ccccc1)C(F)(F)F)N1CCCC1,"[-0.676585, 0.51298, -0.350714, 0.092704, -0.142653, -0.087556, -0.098374, -0.087556, -0.142653, 0.795704, -0.256222, -0.256222, -0.256222, -0.126137, -0.017942, -0.136629, -0.136629, -0.017942, 0.177569, 0.116987, 0.109175, 0.109256, 0.109175, 0.116987, 0.076981, 0.076981, 0.085394, 0.085394, 0.085394, 0.085394, 0.076981, 0.076981]"
O=COC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@@H]1O,"[-0.559499, 0.488932, -0.25734, -0.006256, 0.124062, -0.372222, 0.228115, -0.120848, 0.283338, -0.549278, 0.289298, -0.580537, 0.450675, -0.647208, -0.039928, -0.473332, 0.15747, 0.12652, -0.580319, 0.162211, -0.634517, 0.107999, 0.095986, 0.095986, 0.077564, 0.073591, 0.08709, 0.394574, 0.394574, 0.13331, 0.087356, 0.443456, 0.072437, 0.446742]"
O=C([O-])c1c(Br)sc(Br)c1C(=O)[O-],"[-0.805122, 0.715264, -0.795029, -0.111569, -0.016491, -0.030585, 0.087063, -0.016491, -0.030585, -0.111569, 0.715264, -0.805122, -0.795029]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@H](OC)[C@H](OC)CO2)N,"[1.395254, -0.614095, -0.62358, -0.363728, -0.047298, 0.365929, -0.410841, 0.56143, -0.475021, -0.469168, -0.383726, 0.045897, 0.075384, -0.285385, -0.13493, 0.094288, -0.30881, -0.124052, 0.003474, -0.315225, -0.818279, 0.127445, 0.107119, 0.139707, 0.136535, 0.140119, 0.14248, 0.140411, 0.139417, 0.08242, 0.074764, 0.092919, 0.111095, 0.093742, 0.064508, 0.109135, 0.09474, 0.090458, 0.102961, 0.065859, 0.357181, 0.419467]"
COc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)[O-],"[-0.113757, -0.266705, 0.179707, -0.013942, -0.096516, 0.079034, -0.365278, -0.013942, -0.096516, 0.179707, -0.266705, -0.113757, -0.245603, 0.73656, -0.794586, -0.794172, 0.104632, 0.104632, 0.104632, 0.126226, 0.126226, 0.126226, 0.104632, 0.104632, 0.104632]"
COc1cccc2c1OC1(C)CC2NC(=O)N1CCc1ccccc1,"[-0.12686, -0.229242, 0.167607, -0.223101, -0.085757, -0.159911, -0.044478, 0.108936, -0.344879, 0.420626, -0.47001, -0.301207, 0.159527, -0.471501, 0.660414, -0.695903, -0.318209, -0.000204, -0.189933, 0.109714, -0.161882, -0.099072, -0.114973, -0.099072, -0.161882, 0.107203, 0.107203, 0.107203, 0.132774, 0.111837, 0.12025, 0.134255, 0.134255, 0.134255, 0.122986, 0.122986, 0.077885, 0.372736, 0.07194, 0.07194, 0.098227, 0.098227, 0.113446, 0.106015, 0.106165, 0.106015, 0.113446]"
Cn1ncc2c1NC(=O)CC2c1c(Cl)cccc1Cl,"[-0.248063, 0.153456, -0.475196, -0.036626, -0.14701, 0.204649, -0.407256, 0.644508, -0.676244, -0.305754, 0.032149, -0.036102, 0.114251, -0.107506, -0.166463, -0.056, -0.166463, 0.114251, -0.107506, 0.133427, 0.133427, 0.133427, 0.139952, 0.37867, 0.137261, 0.137261, 0.081878, 0.136372, 0.124879, 0.136372]"
CC(C)C1(C)[NH2+]Cc2ccc(Br)c(N)c21,"[-0.365026, 0.039777, -0.365026, 0.257058, -0.430365, -0.241256, -0.03676, 0.055629, -0.180902, -0.12183, -0.016796, -0.118726, 0.238677, -0.662959, -0.153877, 0.114996, 0.114996, 0.114996, 0.0685, 0.114996, 0.114996, 0.114996, 0.144316, 0.144316, 0.144316, 0.359424, 0.359424, 0.125495, 0.125495, 0.128182, 0.128769, 0.342087, 0.342087]"
C[NH+](C)C1(C(=O)NC2CCc3ccccc32)Cc2ccccc2C1,"[-0.251495, 0.040388, -0.251495, 0.111181, 0.495942, -0.615554, -0.396618, 0.146977, -0.175577, -0.164887, 0.071456, -0.154916, -0.096207, -0.106168, -0.130923, -0.020819, -0.257588, 0.057709, -0.143136, -0.102251, -0.102251, -0.143136, 0.057709, -0.257588, 0.151972, 0.151972, 0.151972, 0.336387, 0.151972, 0.151972, 0.151972, 0.282039, 0.075358, 0.092735, 0.092735, 0.090193, 0.090193, 0.11281, 0.106585, 0.105902, 0.110926, 0.132239, 0.132239, 0.119714, 0.106585, 0.106585, 0.119714, 0.132239, 0.132239]"
O=C(COc1cccc2ccccc12)n1ccnc1,"[-0.519262, 0.561581, -0.106777, -0.226415, 0.21712, -0.254997, -0.073049, -0.166153, 0.076349, -0.166153, -0.099825, -0.101793, -0.126297, -0.036089, -0.088264, -0.10153, -0.016008, -0.47283, 0.143712, 0.154619, 0.154619, 0.140884, 0.112047, 0.112312, 0.112312, 0.108399, 0.11028, 0.100746, 0.166649, 0.135581, 0.148232]"
CCOc1cccc2cc(C(C)NS(N)(=O)=O)oc12,"[-0.369127, 0.12091, -0.265344, 0.17275, -0.256044, -0.092722, -0.177077, 0.035397, -0.310216, 0.18956, 0.172099, -0.390691, -0.589523, 1.414959, -0.855466, -0.676349, -0.676349, -0.208037, 0.081871, 0.117797, 0.117797, 0.117797, 0.067638, 0.067638, 0.128062, 0.110198, 0.118496, 0.171784, 0.088369, 0.123694, 0.123694, 0.123694, 0.366469, 0.418137, 0.418137]"
Cc1noc(C(C)C)c1C(=O)OC(C)c1nc2ccccc2c(=O)[nH]1,"[-0.393006, 0.31, -0.361664, -0.053813, 0.265892, 0.050086, -0.35619, -0.35619, -0.317176, 0.651941, -0.597943, -0.278129, 0.156343, -0.394304, 0.37737, -0.476649, 0.240869, -0.171867, -0.054139, -0.100389, -0.075789, -0.148675, 0.577838, -0.666698, -0.398174, 0.144013, 0.144013, 0.144013, 0.081372, 0.116614, 0.116614, 0.116614, 0.116614, 0.116614, 0.116614, 0.094996, 0.129979, 0.129979, 0.129979, 0.131066, 0.120055, 0.120284, 0.114901, 0.386125]"
COC(C(C)C(=O)[O-])C1CCCN1C(=O)OC(C)(C)C,"[-0.125932, -0.27592, 0.123417, -0.131116, -0.329908, 0.710202, -0.845088, -0.824064, 0.07955, -0.167376, -0.13171, -0.005492, -0.236497, 0.683435, -0.672413, -0.369886, 0.45835, -0.433608, -0.433608, -0.433608, 0.090602, 0.090602, 0.090602, 0.035263, 0.092114, 0.102418, 0.102418, 0.102418, 0.055329, 0.08741, 0.08741, 0.082393, 0.082393, 0.068237, 0.068237, 0.124825, 0.124825, 0.124825, 0.124825, 0.124825, 0.124825, 0.124825, 0.124825, 0.124825]"
O=C([O-])Cc1c(F)cc(Br)cc1Br,"[-0.814193, 0.74119, -0.848546, -0.309933, -0.026625, 0.272953, -0.141809, -0.281385, 0.154652, -0.115683, -0.218647, 0.089971, -0.084861, 0.128408, 0.128408, 0.173649, 0.152452]"
Cc1nc(C)c2c(n1)OC(Cn1c(=O)cnc3ccccc13)C2,"[-0.444992, 0.5184, -0.572006, 0.347553, -0.405591, -0.148611, 0.428157, -0.581356, -0.291471, 0.201512, -0.111495, -0.103733, 0.479212, -0.6439, 0.001378, -0.327773, 0.13073, -0.135928, -0.107171, -0.05431, -0.191045, 0.130846, -0.199262, 0.144927, 0.151061, 0.137508, 0.141717, 0.143552, 0.132139, 0.078046, 0.13863, 0.125638, 0.130602, 0.125842, 0.120013, 0.121639, 0.14074, 0.122917, 0.125886]"
Cc1nn(C)c(C)c1OS(=O)(=O)c1c(Cl)nc2ccccn12,"[-0.372828, 0.171387, -0.490427, 0.188522, -0.247761, 0.099519, -0.378091, 0.013613, -0.30756, 1.215132, -0.590612, -0.578793, -0.243494, 0.254557, -0.02542, -0.544762, 0.335091, -0.193675, -0.038976, -0.145857, 0.006023, 0.069354, 0.135985, 0.134588, 0.131263, 0.127555, 0.136071, 0.125481, 0.141974, 0.132983, 0.135072, 0.165112, 0.138676, 0.15101, 0.149287]"
CC(C(=O)OC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.380094, 0.03672, 0.599092, -0.557442, -0.3243, 0.453015, -0.43581, -0.43581, -0.43581, -0.00606, 0.167474, -0.522205, 0.275489, -0.164754, 0.494177, -0.604051, -0.171193, -0.20604, 0.589997, -0.653437, -0.110021, -0.202816, 0.135016, 0.135016, 0.135016, 0.114231, 0.128727, 0.128727, 0.128727, 0.128727, 0.128727, 0.128727, 0.128727, 0.128727, 0.128727, 0.156591, 0.125791, 0.125791, 0.125791, 0.127363, 0.127363, 0.127363]"
CC(C)NC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12,"[-0.394974, 0.270018, -0.394134, -0.426311, 0.573745, -0.677258, -0.110996, -0.367516, 0.536146, -0.65734, 0.024665, -0.217333, -0.192817, 0.518225, -0.668734, -0.073129, -0.08626, -0.075436, -0.056193, -0.120835, 0.044368, 0.115419, 0.115419, 0.115419, 0.046744, 0.115419, 0.115419, 0.115419, 0.350031, 0.12408, 0.12408, 0.343588, 0.370936, 0.122011, 0.125313, 0.126331, 0.126469]"
Cc1sc2ncnc(SCC(=O)Nc3cncs3)c2c1C,"[-0.361274, 0.052544, -0.00548, 0.193931, -0.470521, 0.267369, -0.397082, 0.215887, -0.014353, -0.313998, 0.639885, -0.647232, -0.377787, 0.138298, -0.095458, -0.375161, 0.00306, 0.054087, -0.109536, 0.053217, -0.351618, 0.136483, 0.136483, 0.136483, 0.097955, 0.162881, 0.162881, 0.383649, 0.14793, 0.166001, 0.123491, 0.123491, 0.123491]"
CN1c2ccc(F)c(N)c2C2(CC[NH+](C)CC2)S1(=O)=O,"[-0.195685, -0.252143, 0.145614, -0.21415, -0.195529, 0.150094, -0.151873, 0.179974, -0.630351, -0.190019, 0.039403, -0.207977, -0.033544, 0.034361, -0.24708, -0.043536, -0.209405, 1.124397, -0.60028, -0.601803, 0.134991, 0.13038, 0.108074, 0.127485, 0.147345, 0.367691, 0.283032, 0.130384, 0.121308, 0.138362, 0.106301, 0.342562, 0.143737, 0.154132, 0.14334, 0.146616, 0.117561, 0.13162, 0.12461]"
C[NH+]1CCC(C(=O)[O-])(c2ccoc2Br)CC1,"[-0.241061, 0.03085, -0.033954, -0.197913, 0.012195, 0.685439, -0.801724, -0.806763, -0.057202, -0.23995, 0.045886, -0.169614, 0.131606, -0.047797, -0.192071, -0.03129, 0.13642, 0.140936, 0.147698, 0.342104, 0.091332, 0.117066, 0.091989, 0.110776, 0.15745, 0.139434, 0.106427, 0.108574, 0.105793, 0.117365]"
Cc1cc(=N)n(CC(=O)c2ccc(Br)cc2)c(C)n1,"[-0.408024, 0.365164, -0.362247, 0.467669, -0.880901, -0.118932, -0.193528, 0.460476, -0.519841, -0.054534, -0.069343, -0.143501, 0.135186, -0.126309, -0.143501, -0.069343, 0.453099, -0.449484, -0.58005, 0.136278, 0.136278, 0.136278, 0.148393, 0.335454, 0.165312, 0.165312, 0.1313, 0.143271, 0.143271, 0.1313, 0.155165, 0.155165, 0.155165]"
C#CCC([NH3+])c1nnc(C(O)c2cccc(Cl)c2)o1,"[-0.39923, 0.024982, -0.171058, 0.118266, -0.443792, 0.324882, -0.316546, -0.325877, 0.336958, 0.134328, -0.597427, 0.042458, -0.138378, -0.059171, -0.157886, 0.163349, -0.144394, -0.204264, -0.201183, 0.280472, 0.152498, 0.152498, 0.162115, 0.398065, 0.398065, 0.398065, 0.108566, 0.439881, 0.11188, 0.12304, 0.137344, 0.151496]"
[P@@]1(O)(=NCCCOC)OC[C@]([N+]([O-])=O)(C)CO1,"[1.305668, -0.656171, -0.872622, 0.124267, -0.190293, 0.066919, -0.281818, -0.138629, -0.418894, 0.029728, 0.110309, 0.568044, -0.381065, -0.379282, -0.413603, 0.029728, -0.418894, 0.455268, 0.049256, 0.049256, 0.082961, 0.082961, 0.046498, 0.046498, 0.086711, 0.086711, 0.086711, 0.100133, 0.100133, 0.147748, 0.147748, 0.147748, 0.100133, 0.100133]"
[NH3+]C(c1c(O)cc(F)cc1C(F)(F)F)C(F)(F)F,"[-0.441606, -0.015465, -0.121768, 0.335956, -0.489737, -0.359684, 0.353532, -0.150009, -0.268319, -0.103078, 0.760846, -0.245, -0.245, -0.245, 0.727894, -0.239889, -0.239889, -0.239889, 0.402173, 0.402173, 0.402173, 0.156363, 0.485018, 0.208215, 0.169991]"
Cn1c(=O)c2nc(Br)n(CC(N)=O)c2n(C)c1=O,"[-0.20312, -0.174768, 0.503547, -0.622694, -0.081472, -0.459484, 0.267714, -0.010559, -0.037411, -0.202469, 0.644202, -0.691221, -0.689494, 0.213483, -0.105518, -0.219828, 0.595197, -0.634207, 0.126371, 0.126371, 0.126371, 0.165799, 0.165799, 0.399222, 0.399222, 0.132981, 0.132981, 0.132981]"
O=C(OC(CC[NH+](C)C)C)c1oc(C(c2ccccc2)C)cc1,"[-0.621372, 0.566417, -0.303008, 0.264712, -0.224504, -0.037582, 0.077986, -0.247232, -0.247793, -0.408478, 0.015564, -0.185654, 0.247763, -0.029375, 0.077194, -0.147448, -0.091357, -0.112337, -0.092589, -0.160618, -0.351755, -0.256368, -0.140064, 0.053951, 0.103712, 0.116616, 0.110436, 0.114471, 0.337295, 0.147245, 0.143517, 0.139042, 0.141562, 0.149026, 0.14429, 0.123756, 0.134361, 0.129768, 0.095407, 0.111927, 0.104344, 0.105309, 0.106919, 0.112038, 0.111639, 0.1176, 0.118156, 0.164395, 0.171118]"
CC1(C)CC(C)(c2ccc(N)cc2)c2ccc(N)cc21,"[-0.382288, 0.204991, -0.382288, -0.230025, 0.135856, -0.379843, 0.016903, -0.137445, -0.237152, 0.280422, -0.749858, -0.237152, -0.137445, -0.040055, -0.12496, -0.255047, 0.285961, -0.741221, -0.27467, 0.025852, 0.107464, 0.107464, 0.107464, 0.107464, 0.107464, 0.107464, 0.086998, 0.086998, 0.109081, 0.109081, 0.109081, 0.10284, 0.123332, 0.354735, 0.354735, 0.123332, 0.10284, 0.106055, 0.123837, 0.349582, 0.349582, 0.122572]"
COc1ccc(CS(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,"[-0.132782, -0.24166, 0.271406, -0.228445, -0.107891, 0.08199, -0.369403, 1.225635, -0.614679, -0.614679, -0.055974, -0.060757, -0.147782, 0.094611, -0.146289, -0.095581, -0.113404, -0.095581, -0.146289, 0.363739, -0.706855, -0.474263, -0.107891, -0.228445, 0.107988, 0.107988, 0.107988, 0.137426, 0.124093, 0.187375, 0.187375, 0.160248, 0.107942, 0.108414, 0.107062, 0.108414, 0.107942, 0.364746, 0.364746, 0.124093, 0.137426]"
O=C(OCc1ccccc1)N1CCC[C@H]1C=CCn1ccnc1,"[-0.70783, 0.685729, -0.314226, 0.042548, 0.063927, -0.149865, -0.09214, -0.106125, -0.09214, -0.149865, -0.231146, -0.009066, -0.13693, -0.162401, 0.142951, -0.162437, -0.137937, -0.036787, 0.047122, -0.13338, -0.044803, -0.554368, 0.094391, 0.083644, 0.083644, 0.114308, 0.10539, 0.104875, 0.10539, 0.114308, 0.076105, 0.076105, 0.084913, 0.084913, 0.089677, 0.089677, 0.062045, 0.119549, 0.116259, 0.107427, 0.107427, 0.1523, 0.125753, 0.14107]"
ClC1(Cl)C(c2ccccc2)(C(=O)n2oc(C)cc2=O)C1,"[-0.121106, 0.232512, -0.117405, -0.08061, 0.058639, -0.134707, -0.088658, -0.094331, -0.092595, -0.133633, 0.518737, -0.536289, -0.091286, -0.129436, 0.394043, -0.431801, -0.440248, 0.55613, -0.597556, -0.315799, 0.115605, 0.112688, 0.110467, 0.112371, 0.115323, 0.168327, 0.169567, 0.165759, 0.222649, 0.176057, 0.176585]"
CC(C)n1cnc(S(=O)(=O)N(C)c2nc3ccccc3n2C)c1,"[-0.396599, 0.205578, -0.396599, 0.022968, 0.132879, -0.438699, -0.077254, 1.149139, -0.611289, -0.611289, -0.359522, -0.192948, 0.391516, -0.604626, 0.166761, -0.15881, -0.115114, -0.095806, -0.182486, 0.090269, -0.056738, -0.20943, -0.046138, 0.125042, 0.125042, 0.125042, 0.081489, 0.125042, 0.125042, 0.125042, 0.15692, 0.120912, 0.120912, 0.120912, 0.125898, 0.109354, 0.111485, 0.129647, 0.12742, 0.12742, 0.12742, 0.184197]"
Cc1cccc(CCc2cc(C)[nH]c(=O)c2C#N)c1,"[-0.374792, 0.164753, -0.18161, -0.093067, -0.174888, 0.112025, -0.159204, -0.176351, 0.205424, -0.336208, 0.385103, -0.426703, -0.353415, 0.562627, -0.703379, -0.226575, 0.352864, -0.535963, -0.228828, 0.1177, 0.1177, 0.1177, 0.108999, 0.102858, 0.109956, 0.091208, 0.091208, 0.105263, 0.105263, 0.161569, 0.152969, 0.152969, 0.152969, 0.382639, 0.117214]"
Cc1cc(=O)[nH]c(C)c1NCc1ccc2c(c1)CCO2,"[-0.367036, 0.179226, -0.36891, 0.565466, -0.782784, -0.361544, 0.241469, -0.40364, 0.001604, -0.437485, -0.022864, 0.048188, -0.13386, -0.22074, 0.212149, 0.002159, -0.190196, -0.18392, 0.081351, -0.311545, 0.126954, 0.126954, 0.126954, 0.146096, 0.38025, 0.14376, 0.14376, 0.14376, 0.270215, 0.066272, 0.066272, 0.107918, 0.132815, 0.122795, 0.101033, 0.101033, 0.073035, 0.073035]"
COC1=CC2(F)CC(C[NH3+])(C3C=CC=CC3)CC2=CC1,"[-0.132883, -0.25456, 0.294875, -0.44552, 0.359876, -0.27374, -0.287514, 0.102812, -0.017533, -0.427844, -0.019122, -0.146512, -0.103701, -0.139149, -0.087161, -0.147997, -0.22938, -0.01351, -0.117198, -0.205277, 0.107024, 0.107024, 0.107024, 0.148597, 0.112862, 0.112862, 0.106411, 0.106411, 0.38732, 0.38732, 0.38732, 0.062501, 0.097062, 0.107087, 0.104657, 0.098247, 0.086519, 0.086519, 0.108183, 0.108183, 0.113745, 0.124079, 0.124079]"
CC(=O)OCCOCn1cnn2c(=O)c(Br)c(C)nc12,"[-0.513389, 0.726183, -0.641451, -0.298424, 0.040014, 0.030292, -0.298059, 0.154411, -0.086508, 0.153036, -0.317923, -0.01476, 0.4993, -0.631363, -0.210851, -0.06688, 0.354238, -0.402836, -0.522795, 0.398539, 0.169103, 0.169103, 0.169103, 0.087188, 0.087188, 0.078647, 0.078647, 0.096142, 0.096142, 0.18764, 0.143441, 0.143441, 0.143441]"
O=C(NCc1ccc(F)cc1)Nc1nnc2cccc(Cl)n12,"[-0.718382, 0.72414, -0.440241, 0.004345, 0.044844, -0.111492, -0.236384, 0.299015, -0.172966, -0.234245, -0.109623, -0.520245, 0.435872, -0.387086, -0.408093, 0.313583, -0.190738, -0.026858, -0.215879, 0.242569, -0.063665, -0.13246, 0.358608, 0.080351, 0.080351, 0.122771, 0.148272, 0.148272, 0.122771, 0.370577, 0.160899, 0.140686, 0.170433]"
CN1CCC(NC(=O)CCSc2nnnn2C)=NC1=O,"[-0.215047, -0.154056, -0.000292, -0.277755, 0.538767, -0.433266, 0.634855, -0.549194, -0.2795, -0.11934, -0.014675, 0.187772, -0.36173, -0.125474, -0.186411, 0.163604, -0.256327, -0.658743, 0.663261, -0.722713, 0.116845, 0.114767, 0.106192, 0.074437, 0.096393, 0.142738, 0.144954, 0.375764, 0.15819, 0.162832, 0.115134, 0.115657, 0.142967, 0.157298, 0.142098]"
CCC(C)Oc1ccccc1-c1cc(C(C)[NH3+])c(C)o1,"[-0.320925, -0.15408, 0.242451, -0.39427, -0.278927, 0.236594, -0.24277, -0.069934, -0.143995, -0.109587, -0.096914, 0.189489, -0.297537, -0.143601, 0.249434, -0.39973, -0.49267, 0.249214, -0.40826, -0.207366, 0.1033, 0.1033, 0.1033, 0.082534, 0.082534, 0.04398, 0.11984, 0.11984, 0.11984, 0.127954, 0.10974, 0.107298, 0.110799, 0.166279, 0.084061, 0.129629, 0.129629, 0.129629, 0.400223, 0.400223, 0.400223, 0.139742, 0.139742, 0.139742]"
Oc1cc(O)c(C(O)(C(F)(F)F)C(F)(F)F)c(O)c1,"[-0.563489, 0.404271, -0.454558, 0.355014, -0.507144, -0.276842, 0.028853, -0.553581, 0.699372, -0.236159, -0.236159, -0.236159, 0.699372, -0.236159, -0.236159, -0.236159, 0.355014, -0.507144, -0.454558, 0.479702, 0.166238, 0.463983, 0.452233, 0.463983, 0.166238]"
CC(C)(C)OC(=O)N1CCN(c2c(N)cccc2F)CC1,"[-0.432567, 0.455353, -0.432567, -0.432567, -0.352717, 0.6756, -0.669754, -0.224562, -0.04554, -0.049094, -0.200239, -0.077982, 0.257744, -0.653344, -0.2533, -0.059572, -0.29381, 0.239468, -0.165003, -0.049094, -0.04554, 0.127651, 0.127651, 0.127651, 0.127651, 0.127651, 0.127651, 0.127651, 0.127651, 0.127651, 0.087723, 0.087723, 0.07499, 0.07499, 0.316692, 0.316692, 0.126125, 0.112361, 0.137504, 0.07499, 0.07499, 0.087723, 0.087723]"
CN(C(=O)c1noc(=O)n1C)c1ccc(Cl)cc1,"[-0.235512, -0.113933, 0.466917, -0.576456, 0.17136, -0.27153, -0.143179, 0.64807, -0.606945, -0.114526, -0.214626, 0.163457, -0.147188, -0.146341, 0.151361, -0.143862, -0.146341, -0.147188, 0.133727, 0.133727, 0.133727, 0.143537, 0.143537, 0.143537, 0.145772, 0.141563, 0.141563, 0.145772]"
COCC(C)n1c(SC2CCCCC2=O)nc2ccccc2c1=O,"[-0.125087, -0.309132, 0.005326, 0.142833, -0.392259, -0.19097, 0.321208, -0.144004, -0.097244, -0.149344, -0.132785, -0.109002, -0.261656, 0.538579, -0.5404, -0.482537, 0.249197, -0.169143, -0.051897, -0.101563, -0.071836, -0.138574, 0.512941, -0.583999, 0.094755, 0.094755, 0.094755, 0.081506, 0.081506, 0.069672, 0.12563, 0.12563, 0.12563, 0.130668, 0.092637, 0.092637, 0.085947, 0.085947, 0.083632, 0.083632, 0.123828, 0.123828, 0.133111, 0.119942, 0.120656, 0.111044]"
N#Cc1c(I)ccnc1Cl,"[-0.449936, 0.305892, -0.081288, 0.092293, 0.007036, -0.167288, 0.17354, -0.398666, 0.297564, -0.074791, 0.168416, 0.127227]"
Cc1nc(-c2ccc(Cl)cc2)c(Cc2nnc(N)o2)s1,"[-0.401084, 0.292647, -0.485178, 0.126599, 0.037916, -0.102524, -0.160101, 0.157297, -0.152702, -0.160101, -0.102524, -0.028567, -0.2431, 0.384322, -0.342989, -0.5398, 0.616119, -0.693886, -0.274002, -0.003957, 0.148297, 0.148297, 0.148297, 0.109928, 0.140856, 0.140856, 0.109928, 0.153567, 0.153567, 0.411009, 0.411009]"
CC(C)(C)C(COC(N)=O)Oc1cnc(N)cn1,"[-0.384403, 0.213783, -0.384403, -0.384403, 0.113623, 0.014121, -0.33065, 0.812685, -0.746919, -0.748392, -0.2733, 0.340774, -0.027824, -0.437201, 0.384253, -0.728979, -0.045281, -0.392477, 0.111085, 0.111085, 0.111085, 0.111085, 0.111085, 0.111085, 0.111085, 0.111085, 0.111085, 0.05511, 0.082074, 0.082074, 0.401112, 0.401112, 0.126744, 0.366775, 0.366775, 0.123449]"
Cn1ncc(Cl)c1C[NH+]1CCC(N2CCCNC2=O)CC1,"[-0.25589, 0.210624, -0.384405, -0.066274, -0.020279, -0.056635, 0.017576, -0.112989, 0.001134, -0.039031, -0.218159, 0.132589, -0.253158, -0.01634, -0.186516, 0.045451, -0.465781, 0.634237, -0.777029, -0.218159, -0.039031, 0.138132, 0.138132, 0.138132, 0.162352, 0.162162, 0.162162, 0.264828, 0.128474, 0.128474, 0.11316, 0.11316, 0.066387, 0.084283, 0.084283, 0.098632, 0.098632, 0.069935, 0.069935, 0.363537, 0.11316, 0.11316, 0.128474, 0.128474]"
O=C1CC=C(C2Nc3ccccc3N2Cc2ccccc2Cl)C=N1,"[-0.647586, 0.643722, -0.317858, 0.02859, -0.092642, 0.215938, -0.480729, 0.154178, -0.205461, -0.137086, -0.132685, -0.190412, 0.09136, -0.205678, -0.054953, 0.025019, -0.13117, -0.102283, -0.07978, -0.16494, 0.100132, -0.104139, 0.209196, -0.553749, 0.189106, 0.189106, 0.124677, 0.07773, 0.338744, 0.125113, 0.105165, 0.10293, 0.109502, 0.088654, 0.088654, 0.116606, 0.111544, 0.114934, 0.130219, 0.120332]"
COc1cc(C=Cc2ccc(OC)c(OC)c2)oc(=O)c1,"[-0.135652, -0.186507, 0.382622, -0.388738, 0.342782, -0.22439, -0.060375, 0.077521, -0.134454, -0.22125, 0.153014, -0.184028, -0.138509, 0.157844, -0.230657, -0.12341, -0.253043, -0.27327, 0.647153, -0.703667, -0.482181, 0.117213, 0.117213, 0.117213, 0.184062, 0.137512, 0.12535, 0.114231, 0.134876, 0.102477, 0.102477, 0.102477, 0.102477, 0.102477, 0.102477, 0.136115, 0.180551]"
P([O-])([O-])(=O)C(O)c1c([N+]([O-])=O)cc2c(c1)OCO2,"[1.277739, -1.008708, -1.008708, -1.002456, -0.04739, -0.550673, 0.040956, -0.00906, 0.606509, -0.402749, -0.411958, -0.249244, 0.168412, 0.168724, -0.218941, -0.247857, 0.222888, -0.251963, 0.064264, 0.374967, 0.161091, 0.149513, 0.087322, 0.087322]"
C#CCN(CC#C)C(=O)Cc1ccccc1C(=O)N(CC#C)CC#C,"[-0.383694, -0.010949, -0.012535, -0.152851, -0.012535, -0.010949, -0.383694, 0.553675, -0.647512, -0.321676, 0.102349, -0.138006, -0.084909, -0.092209, -0.10418, -0.107715, 0.515378, -0.63706, -0.162506, -0.006672, -0.010398, -0.380611, -0.006672, -0.010398, -0.380611, 0.279586, 0.128966, 0.128966, 0.128966, 0.128966, 0.279586, 0.135884, 0.135884, 0.120203, 0.112585, 0.113501, 0.115764, 0.129728, 0.129728, 0.279586, 0.129728, 0.129728, 0.279586]"
O=C([O-])c1c(C(F)(F)F)nc2ccc(Br)cn12,"[-0.784951, 0.665815, -0.775514, -0.063645, -0.024046, 0.771924, -0.252001, -0.250324, -0.252032, -0.513989, 0.304133, -0.159904, -0.103181, 0.05712, -0.098784, -0.036598, 0.061207, 0.1633, 0.148012, 0.143459]"
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]"
Oc1cn2c3ccccc3n(Cc3ccccc3)c2n1,"[-0.572009, 0.40605, -0.313028, -0.041044, 0.099133, -0.170861, -0.10561, -0.112304, -0.167263, 0.084623, -0.164768, -0.053089, 0.06715, -0.144981, -0.097318, -0.105074, -0.097318, -0.144981, 0.374658, -0.670656, 0.496379, 0.181052, 0.136467, 0.109729, 0.112533, 0.136845, 0.105897, 0.105897, 0.108214, 0.110032, 0.107397, 0.110032, 0.108214]"
CCC(=O)C1(c2cc(F)ccc2OC)CC[NH+](C)CC1,"[-0.309093, -0.215256, 0.473819, -0.527049, 0.003198, -0.026345, -0.27079, 0.277641, -0.175857, -0.214868, -0.200616, 0.183758, -0.192553, -0.132916, -0.200505, -0.048289, 0.083148, -0.262426, -0.039127, -0.198481, 0.100869, 0.105859, 0.111464, 0.112752, 0.122845, 0.15977, 0.149467, 0.136745, 0.10576, 0.114818, 0.103408, 0.099324, 0.110332, 0.106938, 0.116786, 0.336534, 0.141843, 0.146659, 0.13994, 0.123563, 0.110211, 0.114874, 0.121846]"
CCOc1cc(NC(=O)Cc2ccccc2)c(OCC)cc1[N+]#N,"[-0.36207, 0.117451, -0.211771, 0.270339, -0.319263, 0.248493, -0.374854, 0.647156, -0.604186, -0.341884, 0.122107, -0.160794, -0.093751, -0.107795, -0.093751, -0.160794, 0.155115, -0.255114, 0.119041, -0.367497, -0.22011, 0.02392, 0.324816, 0.024355, 0.12042, 0.12042, 0.12042, 0.088737, 0.088737, 0.162655, 0.341402, 0.161834, 0.161834, 0.115596, 0.108191, 0.108068, 0.108191, 0.115596, 0.069575, 0.069575, 0.12042, 0.12042, 0.12042, 0.198328]"
COc1ccc(-c2noc(CC(=O)C(C)C)n2)cc1OC,"[-0.132073, -0.19382, 0.174863, -0.215025, -0.090027, -0.000822, 0.32679, -0.337264, -0.094172, 0.469661, -0.396935, 0.526972, -0.524133, -0.005373, -0.352844, -0.352844, -0.527309, -0.201487, 0.142361, -0.274136, -0.129599, 0.106055, 0.106055, 0.106055, 0.141878, 0.116079, 0.191222, 0.191222, 0.09573, 0.11347, 0.11347, 0.11347, 0.11347, 0.11347, 0.11347, 0.133937, 0.106055, 0.106055, 0.106055]"
FC(F)(F)c1c([N+]([O-])=O)ccc(N2C(=O)NC(C)(C)C2=O)c1,"[-0.247666, 0.769043, -0.247666, -0.247666, -0.119921, 0.044241, 0.580529, -0.419446, -0.393277, -0.075339, -0.148035, 0.266519, -0.272124, 0.666187, -0.618508, -0.481759, 0.259774, -0.405778, -0.405778, 0.495145, -0.493336, -0.168123, 0.152124, 0.15254, 0.398362, 0.134797, 0.134797, 0.134797, 0.134797, 0.134797, 0.134797, 0.151176]"
Cc1ccncc1NS(=O)(=O)c1ccccc1C#CC[NH3+],"[-0.38122, 0.13736, -0.19521, 0.101406, -0.419827, 0.019805, 0.125016, -0.5461, 1.192074, -0.616837, -0.59608, -0.174624, -0.06565, -0.073294, -0.047731, -0.117247, 0.14943, -0.138604, -0.085384, 0.067731, -0.42312, 0.131014, 0.131014, 0.131014, 0.135166, 0.091677, 0.106973, 0.358158, 0.136678, 0.12947, 0.130726, 0.141843, 0.148062, 0.148062, 0.389417, 0.389417, 0.389417]"
CCCNC(=O)CCNC(=O)N1CCn2c1nc1ccccc21,"[-0.321816, -0.106758, 0.034791, -0.425149, 0.598506, -0.694729, -0.299541, 0.073882, -0.425649, 0.661294, -0.696698, -0.260209, -0.028544, -0.016121, -0.126466, 0.427766, -0.638178, 0.159205, -0.173088, -0.11919, -0.109884, -0.186426, 0.100636, 0.098884, 0.100901, 0.100485, 0.070936, 0.072277, 0.066393, 0.068277, 0.355022, 0.129243, 0.135877, 0.075817, 0.06527, 0.351749, 0.109164, 0.102389, 0.101863, 0.101344, 0.125246, 0.105272, 0.108033, 0.127925]"
FC(F)(F)[C@@]1(O)N(C(=O)C2CC2)N=C(C2CCCCC2)C1,"[-0.231217, 0.651481, -0.231217, -0.231217, 0.27619, -0.593538, -0.122021, 0.528194, -0.585865, -0.145282, -0.198901, -0.198901, -0.332346, 0.247804, -0.035114, -0.151035, -0.119804, -0.129145, -0.119804, -0.151035, -0.305404, 0.440043, 0.114944, 0.123636, 0.123636, 0.123636, 0.123636, 0.076157, 0.080086, 0.080086, 0.069979, 0.069979, 0.068125, 0.068125, 0.069979, 0.069979, 0.080086, 0.080086, 0.157992, 0.157992]"
COC(=O)C1C(C[NH3+])CCN1C(=O)OC(C)(C)C,"[-0.12506, -0.248508, 0.587108, -0.589197, -0.041939, -0.0202, 0.010375, -0.434902, -0.176965, -0.00836, -0.252306, 0.700438, -0.659807, -0.35349, 0.456053, -0.432363, -0.432363, -0.432363, 0.11433, 0.11433, 0.11433, 0.105052, 0.099024, 0.105085, 0.105085, 0.397959, 0.397959, 0.397959, 0.098731, 0.098731, 0.082283, 0.082283, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745]"
COc1ccc(F)c2c1C(=O)N(CC(=O)[O-])CC2,"[-0.117586, -0.297584, 0.242608, -0.186676, -0.177699, 0.223833, -0.154859, -0.00221, -0.173966, 0.509491, -0.633506, -0.13957, -0.170388, 0.720979, -0.825404, -0.81808, -0.02384, -0.173891, 0.100079, 0.100079, 0.100079, 0.146775, 0.157876, 0.101431, 0.101431, 0.085156, 0.085156, 0.110142, 0.110142]"
ClCS(=O)(=O)Oc1nn(C)cc1C(=O)NC(C)C,"[-0.070917, -0.277041, 1.263172, -0.576062, -0.576568, -0.345653, 0.389498, -0.507199, 0.259461, -0.266263, -0.066668, -0.279438, 0.582641, -0.681915, -0.444244, 0.268384, -0.393778, -0.389416, 0.227275, 0.227599, 0.150419, 0.13206, 0.132368, 0.181843, 0.329582, 0.043571, 0.108766, 0.114437, 0.115903, 0.118952, 0.111449, 0.11778]"
COc1cc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)on1,"[-0.131244, -0.190791, 0.386733, -0.306021, 0.097117, 0.536435, -0.538307, -0.400923, 0.41433, -0.480313, 0.518236, -0.657989, -0.082578, 0.17278, -0.190575, -0.082162, -0.122737, -0.079377, -0.190013, -0.311579, -0.041397, -0.384913, 0.116487, 0.116487, 0.116487, 0.217136, 0.376539, 0.187601, 0.121853, 0.109909, 0.106659, 0.109909, 0.121853, 0.36437]"
Cc1c(C)c(C)c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1C,"[-0.369055, 0.06183, 0.040166, -0.361392, 0.070989, -0.376371, -0.095714, 0.026829, 0.177997, -0.261056, 0.342881, -0.517645, 0.533412, -0.602645, -0.161677, -0.207744, 0.597414, -0.588571, -0.07372, -0.22162, 0.062737, -0.37445, 0.043844, -0.365451, 0.122748, 0.121755, 0.123327, 0.118231, 0.119164, 0.121636, 0.126184, 0.106426, 0.130523, 0.133576, 0.130548, 0.130327, 0.124916, 0.138382, 0.14011, 0.130071, 0.113392, 0.124882, 0.121417, 0.12124, 0.120157]"
COc1cccc2ccn(CCC(=O)N3CCCC(C(=O)[O-])C3)c12,"[-0.130053, -0.20199, 0.187202, -0.276774, -0.114304, -0.19141, 0.028222, -0.305668, -0.065256, 0.011162, -0.011799, -0.293842, 0.546392, -0.654313, -0.173641, -0.035432, -0.150223, -0.133514, -0.139543, 0.719103, -0.854758, -0.821486, -0.039805, -0.008979, 0.103975, 0.103975, 0.103975, 0.12537, 0.10661, 0.114167, 0.140248, 0.135069, 0.07922, 0.07922, 0.1319, 0.1319, 0.086335, 0.086335, 0.086073, 0.086073, 0.081298, 0.081298, 0.08244, 0.082614, 0.082614]"
COc1ccc(NS(=O)(=O)c2c(Cl)ccnc2Cl)cn1,"[-0.126053, -0.25785, 0.406284, -0.240797, -0.121156, 0.192362, -0.54412, 1.235903, -0.613434, -0.613434, -0.269277, 0.22277, -0.051267, -0.202122, 0.18324, -0.402524, 0.328932, -0.073272, -0.000684, -0.462948, 0.103657, 0.103657, 0.103657, 0.154255, 0.156589, 0.374556, 0.177029, 0.130004, 0.106045]"
CCCN1c2cccc(N3CC[NH2+]CC3)c2OCS1(=O)=O,"[-0.322967, -0.10943, 0.000807, -0.302004, 0.110265, -0.218377, -0.073492, -0.228955, 0.100958, -0.168724, -0.059021, -0.029229, -0.184826, -0.029229, -0.059021, 0.039133, -0.191803, -0.155342, 1.186782, -0.631041, -0.631041, 0.104185, 0.104185, 0.104185, 0.076122, 0.076122, 0.092209, 0.092209, 0.120227, 0.115012, 0.124715, 0.093691, 0.093691, 0.113926, 0.113926, 0.372667, 0.372667, 0.113926, 0.113926, 0.093691, 0.093691, 0.18579, 0.18579]"
CCN(CC)C(=O)N1CCCC(c2nccn2C(C)C)C1,"[-0.352483, 0.03723, -0.287219, 0.03723, -0.352483, 0.593645, -0.692195, -0.169944, -0.023313, -0.153264, -0.149198, -0.068105, 0.273867, -0.551156, -0.059332, -0.121944, -0.064542, 0.216054, -0.389533, -0.389533, -0.033615, 0.10973, 0.10973, 0.10973, 0.063166, 0.063166, 0.063166, 0.063166, 0.10973, 0.10973, 0.10973, 0.078431, 0.078431, 0.084172, 0.084172, 0.085831, 0.085831, 0.08752, 0.124039, 0.14292, 0.067788, 0.120579, 0.120579, 0.120579, 0.120579, 0.120579, 0.120579, 0.07309, 0.07309]"
O=C1c2ccccc2C2c3ccccc3C(CO)CN12,"[-0.660803, 0.502281, -0.101796, -0.079851, -0.10365, -0.069475, -0.129508, 0.046163, 0.046665, 0.012445, -0.138532, -0.1004, -0.095969, -0.149689, 0.035202, -0.062124, 0.10344, -0.620237, -0.030522, -0.198082, 0.115912, 0.117349, 0.113574, 0.126005, 0.097061, 0.1036, 0.109695, 0.108825, 0.110406, 0.085125, 0.059186, 0.059186, 0.438221, 0.075149, 0.075149]"
COc1cccc(C(c2ccccc2)C(CO)CO)c1,"[-0.125392, -0.256509, 0.272692, -0.252161, -0.057432, -0.196959, 0.109451, -0.085021, 0.080752, -0.154755, -0.090387, -0.116686, -0.090387, -0.154755, -0.097058, 0.098968, -0.625999, 0.098968, -0.625999, -0.283308, 0.104839, 0.104839, 0.104839, 0.122805, 0.107318, 0.11327, 0.080526, 0.113225, 0.104039, 0.103982, 0.104039, 0.113225, 0.075472, 0.057699, 0.057699, 0.418412, 0.057699, 0.057699, 0.418412, 0.13194]"
CC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,"[-0.499726, 0.66638, -0.662575, -0.366561, 0.017385, 0.186938, -0.458183, 0.234027, -0.192726, 0.457409, -0.586502, 0.158499, -0.183722, -0.115742, -0.115742, -0.183722, -0.231166, 0.094796, -0.157203, -0.075447, -0.11288, -0.102531, -0.034149, 0.170816, 0.170816, 0.170816, 0.369741, 0.159679, 0.079097, 0.079097, 0.065165, 0.065165, 0.065165, 0.065165, 0.079097, 0.079097, 0.10287, 0.10287, 0.117577, 0.109047, 0.113194, 0.098667]"
[O-][N+](=O)c1c2oc(-c3ccc([N+]([O-])=O)cc3)cc(=O)c2cc(O)c1,"[-0.389335, 0.609899, -0.393562, -0.01576, 0.193614, -0.170578, 0.290785, 0.035763, -0.094864, -0.103405, 0.055288, 0.599784, -0.417651, -0.419458, -0.103405, -0.094864, -0.362689, 0.483998, -0.607785, -0.096375, -0.206871, 0.347884, -0.530026, -0.203496, 0.14461, 0.149303, 0.149303, 0.14461, 0.186159, 0.165464, 0.470683, 0.182976]"
Cc1c(C2CC(=O)Nc3c2c(C2CC2)nn3C)sc2ccccc12,"[-0.356639, 0.044471, -0.050819, 0.058249, -0.30742, 0.63773, -0.678829, -0.404053, 0.212517, -0.215636, 0.155442, -0.051506, -0.219237, -0.219237, -0.495609, 0.140482, -0.243606, -0.025448, 0.016826, -0.140103, -0.102601, -0.116168, -0.133602, 0.004817, 0.123034, 0.123034, 0.123034, 0.087895, 0.140513, 0.140513, 0.377044, 0.09298, 0.110891, 0.110891, 0.110891, 0.110891, 0.130323, 0.130323, 0.130323, 0.121499, 0.109074, 0.105372, 0.111459]"
NC1=Nc2nc3ccccc3n2C2(CCOCC2)N1,"[-0.673713, 0.66062, -0.74962, 0.502276, -0.693557, 0.1686, -0.179682, -0.127252, -0.116333, -0.192983, 0.113386, -0.231408, 0.408255, -0.279788, 0.080076, -0.3523, 0.080076, -0.279788, -0.51577, 0.395848, 0.395848, 0.123677, 0.107241, 0.107864, 0.112167, 0.122678, 0.122678, 0.068709, 0.068709, 0.068709, 0.068709, 0.122678, 0.122678, 0.370709]"
Cc1ncc(C(=O)n2cnc3ccccc23)c(Cl)n1,"[-0.45602, 0.527812, -0.4477, 0.176409, -0.207698, 0.542555, -0.495571, -0.16134, 0.173772, -0.46476, 0.154925, -0.153942, -0.100025, -0.091483, -0.162013, 0.10644, 0.327909, -0.064694, -0.467595, 0.157103, 0.157103, 0.157103, 0.142159, 0.154468, 0.133395, 0.11526, 0.116686, 0.129742]"
O=C(NC1=NOC(C)(C)C1)C(=[NH+]OCC#N)C#N,"[-0.517406, 0.501937, -0.360028, 0.38128, -0.289675, -0.178549, 0.393111, -0.434834, -0.435797, -0.325321, 0.141377, 0.037932, -0.041498, -0.0599, 0.341352, -0.434439, 0.241751, -0.259081, 0.377572, 0.130761, 0.138023, 0.133162, 0.132012, 0.138261, 0.130208, 0.157099, 0.15571, 0.396807, 0.202604, 0.205571]"
CCCC(Nc1ncccn1)n1nnc2ccccc12,"[-0.326463, -0.066127, -0.20306, 0.234058, -0.483529, 0.545373, -0.495154, 0.174186, -0.243174, 0.174186, -0.495154, 0.025279, -0.118585, -0.34959, 0.121518, -0.143609, -0.102584, -0.078487, -0.156245, 0.078119, 0.101139, 0.101139, 0.101139, 0.068853, 0.068853, 0.099427, 0.099427, 0.082313, 0.343406, 0.10378, 0.140279, 0.10378, 0.134627, 0.114537, 0.117622, 0.128718]"
O=S(=O)([O-])c1cc(Br)sc1Br,"[-0.776467, 1.325352, -0.776467, -0.751157, -0.150796, -0.151122, 0.012782, -0.029684, 0.129081, 0.008317, -0.005453, 0.165615]"
Cn1cncc1CC1COC(=O)C1C(O)c1ccccc1,"[-0.228008, 0.04579, 0.076912, -0.553449, -0.113201, 0.100355, -0.211787, 0.006204, 0.027882, -0.304562, 0.646023, -0.629674, -0.239787, 0.227408, -0.629594, 0.013582, -0.142789, -0.090308, -0.100499, -0.090308, -0.142789, 0.125598, 0.125598, 0.125598, 0.143626, 0.129352, 0.099134, 0.099134, 0.083303, 0.090991, 0.090991, 0.150597, 0.070829, 0.431433, 0.120513, 0.10909, 0.107208, 0.10909, 0.120513]"
Cc1ccc(S(=O)(=O)NC2C3OCC(O3)C(O)C2O)cc1,"[-0.385638, 0.193476, -0.151871, -0.069901, -0.143795, 1.21523, -0.640404, -0.640404, -0.582585, 0.010129, 0.297136, -0.347838, -0.00424, 0.101024, -0.374823, 0.124784, -0.618533, 0.160371, -0.581226, -0.069901, -0.151871, 0.12814, 0.12814, 0.12814, 0.130212, 0.126676, 0.349665, 0.088764, 0.068316, 0.089307, 0.089307, 0.101464, 0.062426, 0.443242, 0.071482, 0.398708, 0.126676, 0.130212]"
Cc1noc(C=CN(C)C)c1S(=O)(=O)N1CCc2ccccc21,"[-0.401392, 0.317249, -0.366158, -0.079235, 0.321156, -0.381737, 0.092981, 0.081377, -0.243899, -0.234727, -0.410369, 1.197703, -0.636, -0.638712, -0.322336, -0.001857, -0.167242, 0.029067, -0.144793, -0.134747, -0.094019, -0.204968, 0.15671, 0.149409, 0.145743, 0.151278, 0.129271, 0.126003, 0.118412, 0.135022, 0.117829, 0.120964, 0.121243, 0.137981, 0.080032, 0.078654, 0.103482, 0.102747, 0.116172, 0.104724, 0.106417, 0.120566]"
CCC1CC2=c3ccccc3=NC2C(c2c(O)[nH]c(=O)[nH]c2=O)[NH2+]1,"[-0.321585, -0.139762, 0.159525, -0.233692, 0.083233, -0.047189, -0.105111, -0.105204, -0.0408, -0.187495, 0.265647, -0.557626, 0.038213, 0.142191, -0.389533, 0.523387, -0.469067, -0.471013, 0.745125, -0.686941, -0.486977, 0.59175, -0.656979, -0.258382, 0.106495, 0.106495, 0.106495, 0.092909, 0.092909, 0.098705, 0.129456, 0.129456, 0.118266, 0.116036, 0.12052, 0.126688, 0.12506, 0.116712, 0.498034, 0.417235, 0.403496, 0.351658, 0.351658]"
c1ccc(N=C(N2CCOCC2)n2nnc3ccccc23)cc1,"[-0.127676, -0.079966, -0.188606, 0.23754, -0.521203, 0.40602, -0.167123, -0.068508, 0.053312, -0.356345, 0.053312, -0.068508, -0.021498, -0.108588, -0.298964, 0.117933, -0.138768, -0.097958, -0.065237, -0.154834, 0.093516, -0.188606, -0.079966, 0.104639, 0.107886, 0.121408, 0.097989, 0.097989, 0.076062, 0.076062, 0.076062, 0.076062, 0.097989, 0.097989, 0.138401, 0.117953, 0.115726, 0.139209, 0.121408, 0.107886]"
CC1C[NH2+]CC(c2cccc(Br)c2)[NH+]1C,"[-0.39664, 0.144032, -0.085514, -0.178036, -0.080446, 0.025729, 0.055512, -0.141471, -0.061549, -0.138827, 0.125524, -0.13433, -0.201488, -0.030001, -0.249131, 0.137233, 0.137233, 0.137233, 0.127414, 0.141624, 0.141624, 0.382037, 0.382037, 0.146639, 0.146639, 0.144641, 0.13532, 0.12194, 0.133789, 0.159211, 0.316988, 0.151679, 0.151679, 0.151679]"
[n+]1(C[n+]2ccc(C(C)(C)C)cc2)ccc(C(C)(C)C)cc1,"[0.053104, -0.030912, 0.079842, 0.054098, -0.157945, 0.146937, 0.222177, -0.393586, -0.394453, -0.380842, -0.151087, 0.039168, 0.047003, -0.154959, 0.148976, 0.221371, -0.382155, -0.393084, -0.391965, -0.15661, 0.051632, 0.191829, 0.180553, 0.175015, 0.16446, 0.117462, 0.125372, 0.120848, 0.119406, 0.118757, 0.12444, 0.116482, 0.126537, 0.116103, 0.164134, 0.179194, 0.183973, 0.164241, 0.127173, 0.116924, 0.11719, 0.117749, 0.120077, 0.124248, 0.124828, 0.118947, 0.116591, 0.167787, 0.182969]"
CCCn1c(=O)c2oc(C)cc2n(-c2ccccc2C)c1=O,"[-0.322115, -0.098565, -0.007144, -0.219479, 0.476934, -0.624563, -0.0659, -0.163916, 0.358551, -0.428493, -0.35421, 0.163658, -0.182438, 0.110157, -0.159712, -0.095541, -0.087577, -0.146647, 0.096698, -0.370102, 0.605311, -0.641812, 0.10475, 0.10475, 0.10475, 0.076685, 0.076685, 0.090144, 0.090144, 0.154303, 0.154303, 0.154303, 0.190581, 0.133141, 0.116537, 0.111397, 0.117318, 0.125705, 0.125705, 0.125705]"
O=c1cc(O)n(-c2cccnc2)c(=O)n1-c1cccnc1,"[-0.638226, 0.5909, -0.536297, 0.518306, -0.478486, -0.253961, 0.146894, -0.100797, -0.123195, 0.10409, -0.400037, 0.04202, 0.633959, -0.606189, -0.261109, 0.145008, -0.103546, -0.130558, 0.10409, -0.405221, 0.043486, 0.212194, 0.492807, 0.15438, 0.135281, 0.097359, 0.118721, 0.150295, 0.135281, 0.097359, 0.115193]"
COc1ccc(OC)c(C2(C[NH3+])CC(C(C)C)C2)c1,"[-0.128984, -0.263771, 0.238387, -0.225381, -0.215685, 0.180291, -0.196034, -0.132561, -0.028412, 0.107022, -0.01323, -0.438573, -0.249381, 0.008186, 0.093041, -0.363237, -0.365104, -0.242902, -0.251939, 0.111951, 0.099843, 0.100238, 0.130208, 0.129095, 0.097943, 0.098785, 0.109759, 0.098948, 0.102012, 0.403864, 0.383436, 0.389846, 0.095302, 0.097688, 0.058714, 0.042596, 0.102898, 0.101653, 0.102342, 0.102138, 0.103126, 0.10214, 0.096389, 0.09962, 0.127733]"
CC(C)Cc1nc2sc3c(c2c(=O)n1N)CC(C(C)C)OC3,"[-0.365374, 0.145339, -0.365374, -0.277234, 0.373151, -0.469098, 0.177032, 0.03315, -0.069269, 0.066618, -0.206402, 0.497563, -0.642186, 0.010722, -0.59552, -0.229697, 0.163534, 0.063158, -0.359888, -0.359888, -0.331082, 0.045965, 0.10384, 0.10384, 0.10384, 0.03729, 0.10384, 0.10384, 0.10384, 0.127282, 0.127282, 0.338907, 0.338907, 0.104075, 0.104075, 0.044827, 0.055815, 0.104437, 0.104437, 0.104437, 0.104437, 0.104437, 0.104437, 0.083329, 0.083329]"
O=C(O[C@H]1[C@@H](Cc2cnccc2)[N@H+]2CC[C@@H]1CC2)Nc1ccccc1,"[-0.642994, 0.742064, -0.329826, 0.137764, 0.074493, -0.243405, 0.058922, 0.052373, -0.425963, 0.09764, -0.133229, -0.097075, -0.044884, -0.030484, -0.17339, -0.04491, -0.174504, -0.025587, -0.458184, 0.257285, -0.216187, -0.076766, -0.133625, -0.083801, -0.213579, 0.079376, 0.113317, 0.132182, 0.119677, 0.109868, 0.0928, 0.129234, 0.136201, 0.314599, 0.114126, 0.116112, 0.100302, 0.099882, 0.08464, 0.099045, 0.103346, 0.112867, 0.120411, 0.36845, 0.120061, 0.107655, 0.106333, 0.110198, 0.13717]"
Cc1cn(C2OC(CO)C(O)C2(O)F)c(=O)[nH]c1=O,"[-0.34624, -0.075722, 0.03981, -0.198725, 0.177641, -0.335119, 0.119139, 0.057248, -0.630158, 0.075546, -0.599307, 0.443018, -0.654485, -0.226926, 0.677373, -0.675203, -0.469509, 0.570786, -0.648609, 0.125646, 0.125646, 0.125646, 0.140856, 0.092516, 0.071012, 0.07581, 0.07581, 0.437901, 0.104559, 0.447888, 0.473952, 0.4022]"
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccccc1Cl,"[-0.647892, 0.576352, -0.41415, 0.003367, 0.128582, -0.390724, 0.121569, -0.126756, -0.16731, 0.167454, -0.137402, -0.252388, 0.175384, -0.400838, 0.556766, -0.623875, -0.109238, -0.090734, -0.101133, -0.065617, -0.161168, 0.132568, -0.118243, 0.346751, 0.135187, 0.108048, 0.136171, 0.14106, 0.173373, 0.393382, 0.127923, 0.119168, 0.121716, 0.142648]"
CCn1c(N)c2c(=O)n(CC)c3c(c2c(C#N)c1=O)CCC3,"[-0.356332, 0.021512, -0.166562, 0.44731, -0.602327, -0.298292, 0.490658, -0.615432, -0.109797, 0.028957, -0.356268, 0.191558, -0.085413, 0.128402, -0.263726, 0.372364, -0.629422, 0.505212, -0.655148, -0.1449, -0.099209, -0.199689, 0.118591, 0.118591, 0.118591, 0.101373, 0.101373, 0.379714, 0.379714, 0.085349, 0.085349, 0.11768, 0.11768, 0.11768, 0.087878, 0.087878, 0.080148, 0.080148, 0.109403, 0.109403]"
Clc1ccc(N2C(=S)SC[C@@]23COC(=O)C3)cc1,"[-0.137627, 0.160183, -0.141132, -0.143513, 0.1576, -0.150316, 0.238304, -0.586264, -0.000496, -0.229697, 0.25308, -0.020513, -0.291302, 0.674533, -0.622398, -0.407496, -0.143513, -0.141132, 0.144205, 0.154429, 0.152254, 0.152254, 0.117256, 0.117256, 0.197706, 0.197706, 0.154429, 0.144205]"
[O-]C(=O)C1c2c(occ2)CC2C3(C)C(C(C)(C)CCC3)C(O)C(O)C12,"[-0.851013, 0.719932, -0.831503, -0.13763, -0.055187, 0.180267, -0.191417, -0.000874, -0.259694, -0.226389, -0.041684, 0.143645, -0.388549, -0.144989, 0.215367, -0.384002, -0.397322, -0.179839, -0.1167, -0.182045, 0.158875, -0.599534, 0.151397, -0.609935, -0.067933, 0.086617, 0.125832, 0.151847, 0.105782, 0.101316, 0.060483, 0.110296, 0.113413, 0.113244, 0.067109, 0.109255, 0.108896, 0.104873, 0.10541, 0.101883, 0.102439, 0.073188, 0.071936, 0.069249, 0.068708, 0.077511, 0.07658, 0.057526, 0.417792, 0.043028, 0.400831, 0.071711]"
[O-][N+](=O)CC(OCn1c(C=NO)[n+](CC)cc1)(C)C,"[-0.444204, 0.661716, -0.387852, -0.247398, 0.396117, -0.331278, 0.141677, -0.025062, 0.210622, -0.068719, -0.077895, -0.402848, 0.027975, 0.014931, -0.354315, -0.092947, -0.079241, -0.44573, -0.450303, 0.181076, 0.158085, 0.12039, 0.105472, 0.172664, 0.45875, 0.123515, 0.09166, 0.114322, 0.131333, 0.120618, 0.198158, 0.189592, 0.142202, 0.128481, 0.113624, 0.133974, 0.137386, 0.133452]"
S(c1cc(OC)ccc1)c1oc2nc(N)nc(N)c2c1C,"[-0.09748, 0.098828, -0.278438, 0.277182, -0.247006, -0.128752, -0.258123, -0.044294, -0.190781, 0.056691, -0.244181, 0.440375, -0.690106, 0.64482, -0.688185, -0.690804, 0.511855, -0.635383, -0.304275, 0.086605, -0.351932, 0.144097, 0.113489, 0.102136, 0.102641, 0.12844, 0.111895, 0.108234, 0.39475, 0.383764, 0.366599, 0.385929, 0.120986, 0.134992, 0.135431]"
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(O)O2,"[-0.515866, 0.726587, -0.623067, -0.295961, 0.081624, 0.011207, -0.34538, -0.0067, -0.343861, 0.155571, -0.07776, 0.023662, -0.352506, -0.128232, -0.25414, 0.565739, -0.474843, -0.686018, -0.317775, 0.171537, 0.171537, 0.171537, 0.119506, 0.119506, 0.119506, 0.115937, 0.115937, 0.115937, 0.121648, 0.121648, 0.121648, 0.092298, 0.092298, 0.111807, 0.111807, 0.138645, 0.138645, 0.138645, 0.44769]"
Cc1nonc1C(=O)NC1CCC1[NH2+]C1CCCCCC1,"[-0.398681, 0.252659, -0.277966, 0.078045, -0.207568, -0.005467, 0.542694, -0.585167, -0.415976, 0.136969, -0.181284, -0.186603, 0.078658, -0.274617, 0.16302, -0.195309, -0.11861, -0.121336, -0.124931, -0.120783, -0.187332, 0.161186, 0.157522, 0.153244, 0.36074, 0.090451, 0.09699, 0.109644, 0.100423, 0.114164, 0.107584, 0.335858, 0.35499, 0.082089, 0.091034, 0.091638, 0.073735, 0.072377, 0.072935, 0.067348, 0.064292, 0.06879, 0.070562, 0.067389, 0.101684, 0.082917]"
O=c1c(NC2CCCC2)nc2ccncc2n1Cc1ccccc1,"[-0.598902, 0.418842, 0.288047, -0.353909, 0.185812, -0.178739, -0.115541, -0.115541, -0.178739, -0.484781, 0.200417, -0.215694, 0.090602, -0.437326, 0.034252, 0.038559, -0.080067, -0.075679, 0.070369, -0.149592, -0.089316, -0.106123, -0.089316, -0.149592, 0.329515, 0.048311, 0.082383, 0.082383, 0.066765, 0.066765, 0.066765, 0.066765, 0.082383, 0.082383, 0.141609, 0.093998, 0.096865, 0.115232, 0.115232, 0.114839, 0.108392, 0.108141, 0.108392, 0.114839]"
CNc1nc(I)ccc1OC1CC1,"[-0.17089, -0.399828, 0.303864, -0.47423, 0.209219, -0.141153, -0.179862, -0.13939, 0.125513, -0.240949, 0.159738, -0.270821, -0.270821, 0.095795, 0.095795, 0.095795, 0.316146, 0.145032, 0.146174, 0.080963, 0.128477, 0.128477, 0.128477, 0.128477]"
CC(C)n1cc(Br)c2c(Cl)ncnc12,"[-0.391531, 0.22069, -0.391531, -0.052587, -0.069583, 0.001363, -0.08662, -0.172114, 0.332875, -0.098086, -0.492773, 0.284236, -0.4698, 0.31352, 0.123101, 0.123101, 0.123101, 0.062672, 0.123101, 0.123101, 0.123101, 0.168915, 0.101747]"
Cc1nc(C)c(C(=O)NC(Cn2nnc3ccccc23)C(C)C)o1,"[-0.45831, 0.512519, -0.57396, 0.256949, -0.388436, -0.047708, 0.525831, -0.651958, -0.417523, 0.117325, -0.112133, 0.111812, -0.142451, -0.353393, 0.123713, -0.139194, -0.103207, -0.074209, -0.168287, 0.063734, 0.076066, -0.37214, -0.358773, -0.195674, 0.166146, 0.166182, 0.162976, 0.130804, 0.141758, 0.142849, 0.334179, 0.057591, 0.131987, 0.114657, 0.134821, 0.117082, 0.118285, 0.142444, 0.05884, 0.119796, 0.1005, 0.1135, 0.107936, 0.110411, 0.09666]"
S(=O)(=O)(NCc1ccccc1)c1cc(/C=C/C(=O)NO)ccc1,"[1.207382, -0.651487, -0.640135, -0.558399, 0.003577, 0.07409, -0.151298, -0.094475, -0.10602, -0.098131, -0.14552, -0.119455, -0.119514, 0.098751, -0.02678, -0.25918, 0.560041, -0.703451, -0.217338, -0.456589, -0.096921, -0.078815, -0.075805, 0.349035, 0.070622, 0.084117, 0.114681, 0.108798, 0.108193, 0.108932, 0.122529, 0.143143, 0.121437, 0.138729, 0.349045, 0.438715, 0.133073, 0.131505, 0.132921]"
CC(C)CC(C[NH3+])c1ccc2c(c1)CCCS2(=O)=O,"[-0.366009, 0.131802, -0.366009, -0.205399, -0.058194, 0.021566, -0.42667, 0.109599, -0.146199, -0.066566, -0.181435, 0.132503, -0.201924, -0.188277, -0.101643, -0.320566, 1.174393, -0.702869, -0.702869, 0.103343, 0.103343, 0.103343, 0.036844, 0.103343, 0.103343, 0.103343, 0.085427, 0.085427, 0.09192, 0.097536, 0.097536, 0.392483, 0.392483, 0.392483, 0.134502, 0.12618, 0.132923, 0.107774, 0.107774, 0.101171, 0.101171, 0.180534, 0.180534]"
CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NC3CCCC3)cc21,"[-0.371775, 0.137451, -0.371775, -0.185866, 0.59207, -0.631622, -0.418528, 0.214065, -0.184313, -0.066123, -0.153049, 1.219608, -0.669998, -0.669998, -0.588908, 0.209865, -0.183292, -0.114726, -0.114726, -0.183292, -0.114595, 0.001598, 0.108131, 0.108131, 0.108131, 0.05737, 0.108131, 0.108131, 0.108131, 0.138024, 0.404003, 0.147874, 0.121093, 0.363632, 0.050593, 0.079853, 0.079853, 0.065433, 0.065433, 0.065433, 0.065433, 0.079853, 0.079853, 0.135412]"
Cc1cc(Cl)cc2c1NCC(c1cccs1)C2,"[-0.359729, 0.075327, -0.234832, 0.129196, -0.175102, -0.231812, 0.032134, 0.108282, -0.425167, -0.008489, -0.008096, 0.005787, -0.195203, -0.118695, -0.207772, 0.033019, -0.186308, 0.119673, 0.119673, 0.119673, 0.128383, 0.135798, 0.313122, 0.070619, 0.070619, 0.084036, 0.134728, 0.124943, 0.159825, 0.093184, 0.093184]"
Brc1cccc(C2CCc3conc3N2)c1,"[-0.14941, 0.121563, -0.157056, -0.062915, -0.156414, 0.072222, 0.13374, -0.180084, -0.127099, -0.08495, 0.005606, -0.083475, -0.494043, 0.327543, -0.410681, -0.191241, 0.130366, 0.114952, 0.117284, 0.054646, 0.096908, 0.096908, 0.095147, 0.095147, 0.160501, 0.349141, 0.125693]"
Cc1nc(C(O)(C(=O)[O-])C(F)(F)F)sc1C,"[-0.378464, 0.209429, -0.426067, 0.10976, -0.012017, -0.55351, 0.652453, -0.764202, -0.759787, 0.735509, -0.242411, -0.242411, -0.242411, 0.026152, 0.014159, -0.348607, 0.129428, 0.129428, 0.129428, 0.434666, 0.133159, 0.133159, 0.133159]"
CCOC=C1N=C2c3ccccc3CC3(CCCC3)[C@H]2C(=O)N1,"[-0.365731, 0.111769, -0.225203, -0.07683, 0.233281, -0.463483, 0.274069, -0.040276, -0.109846, -0.112596, -0.082514, -0.154823, 0.085634, -0.227597, 0.157319, -0.180617, -0.120452, -0.120452, -0.180617, -0.231938, 0.588662, -0.659623, -0.442145, 0.117055, 0.117055, 0.117055, 0.065305, 0.065305, 0.143276, 0.104473, 0.111808, 0.107786, 0.11588, 0.101737, 0.101737, 0.07673, 0.07673, 0.06448, 0.06448, 0.06448, 0.06448, 0.07673, 0.07673, 0.137687, 0.373012]"
O(c1ccc(CC2[NH+](C)CCC3=C2CCCC3)cc1)C,"[-0.257732, 0.257093, -0.238453, -0.121719, 0.078008, -0.229345, 0.090059, 0.003695, -0.233767, -0.027415, -0.192908, 0.041752, -0.043782, -0.146731, -0.118018, -0.12341, -0.157683, -0.131539, -0.21965, -0.128526, 0.127657, 0.114563, 0.097286, 0.116318, 0.098592, 0.340707, 0.140479, 0.141906, 0.132891, 0.109371, 0.107163, 0.111803, 0.092313, 0.077305, 0.080208, 0.071327, 0.071267, 0.071942, 0.069186, 0.080458, 0.081513, 0.123148, 0.12737, 0.100949, 0.101947, 0.112401]"
Cc1cccc(C)c1N1CCN(CC[NH3+])S1(=O)=O,"[-0.375727, 0.104062, -0.169585, -0.083404, -0.169585, 0.104062, -0.375727, 0.046898, -0.306995, -0.033989, -0.039867, -0.317285, -0.058864, 0.028031, -0.440134, 1.20555, -0.595422, -0.595422, 0.123428, 0.123428, 0.123428, 0.11361, 0.110529, 0.11361, 0.123428, 0.123428, 0.123428, 0.09392, 0.09392, 0.10496, 0.10496, 0.112562, 0.112562, 0.108164, 0.108164, 0.385291, 0.385291, 0.385291]"
CC1(C)C(=O)OC(n2cc(F)c(=O)[nH]c2=O)C1=O,"[-0.364914, -0.009037, -0.364914, 0.589393, -0.520172, -0.303786, 0.158691, -0.157329, -0.044099, 0.066885, -0.114806, 0.525895, -0.60744, -0.446341, 0.662035, -0.638996, 0.399385, -0.405241, 0.138458, 0.138458, 0.138458, 0.138458, 0.138458, 0.138458, 0.15217, 0.17952, 0.412352]"
Cc1ccc(NC(=O)NC(C)c2nnc(C(C)C)o2)cc1C#N,"[-0.383637, 0.127596, -0.140223, -0.16446, 0.2507, -0.451244, 0.701662, -0.680093, -0.496909, 0.139904, -0.372105, 0.341261, -0.380519, -0.374343, 0.381226, 0.03382, -0.353376, -0.353376, -0.21946, -0.211488, -0.016394, 0.339816, -0.531911, 0.127821, 0.127821, 0.127821, 0.127027, 0.126149, 0.371382, 0.357749, 0.096439, 0.130979, 0.130979, 0.130979, 0.098728, 0.116786, 0.116786, 0.116786, 0.116786, 0.116786, 0.116786, 0.158957]"
Cc1nn(CCC(C)(C)C)c(C)c1C[NH2+]C(C)C,"[-0.382985, 0.217726, -0.500149, 0.12673, -0.048903, -0.212746, 0.271503, -0.384639, -0.395145, -0.38547, 0.156496, -0.384036, -0.195366, -0.012321, -0.224304, 0.242089, -0.409726, -0.3982, 0.132847, 0.131283, 0.13236, 0.095903, 0.089939, 0.081656, 0.086479, 0.106216, 0.106694, 0.106352, 0.107901, 0.106142, 0.113863, 0.109531, 0.107239, 0.110424, 0.137721, 0.14574, 0.130586, 0.112592, 0.124783, 0.337693, 0.352292, 0.079403, 0.123448, 0.132702, 0.136403, 0.129685, 0.12412, 0.127449]"
COC(=O)c1c(Br)ccc2nc(N)nn12,"[-0.129663, -0.233421, 0.583097, -0.549135, -0.030002, 0.025796, -0.06857, -0.094916, -0.169634, 0.311405, -0.653567, 0.57257, -0.701624, -0.51325, 0.168223, 0.123198, 0.123198, 0.123198, 0.153733, 0.166502, 0.396431, 0.396431]"
CCC(c1nnc(SC(C)C#N)n1-c1ccc(OC)cc1)[NH+](C)C,"[-0.324846, -0.132557, 0.028473, 0.225773, -0.307567, -0.327882, 0.212061, -0.08996, 0.027744, -0.356492, 0.343777, -0.491699, -0.094908, 0.111007, -0.13257, -0.206902, 0.27341, -0.231981, -0.13516, -0.206902, -0.13257, 0.055453, -0.251167, -0.251167, 0.109874, 0.109874, 0.109874, 0.109299, 0.109299, 0.120202, 0.172278, 0.133623, 0.133623, 0.133623, 0.142858, 0.142804, 0.110086, 0.110086, 0.110086, 0.142804, 0.142858, 0.336696, 0.152798, 0.152798, 0.152798, 0.152798, 0.152798, 0.152798]"
COC(=O)C1CC(CO)=CC(c2nccn2C)C1,"[-0.129345, -0.264027, 0.634507, -0.609897, -0.116493, -0.170131, 0.07559, 0.096768, -0.624164, -0.232749, -0.022981, 0.25853, -0.562489, -0.058795, -0.142271, 0.046477, -0.236246, -0.155397, 0.112908, 0.112908, 0.112908, 0.105977, 0.089662, 0.089662, 0.055508, 0.055508, 0.446469, 0.110559, 0.087509, 0.124469, 0.146539, 0.128353, 0.128353, 0.128353, 0.088733, 0.088733]"
COc1ccc(NC(=O)c2nn[nH]c2SC)cc1,"[-0.129777, -0.255089, 0.248526, -0.216218, -0.169697, 0.220409, -0.393023, 0.540659, -0.612058, -0.051414, -0.251706, -0.12496, -0.127307, 0.104577, -0.045352, -0.345758, -0.169697, -0.216218, 0.105828, 0.105828, 0.105828, 0.131923, 0.131019, 0.324509, 0.385804, 0.146807, 0.146807, 0.146807, 0.131019, 0.131923]"
Cc1ccc(C2C(C[NH3+])CCN2C(=O)OC(C)(C)C)o1,"[-0.41122, 0.277458, -0.289644, -0.241363, 0.145636, 0.046408, -0.044052, 0.018421, -0.441005, -0.177695, -0.002981, -0.254408, 0.683449, -0.639752, -0.359697, 0.45142, -0.434723, -0.433779, -0.42179, -0.208434, 0.141233, 0.136532, 0.129996, 0.156419, 0.146015, 0.076763, 0.090064, 0.098582, 0.103274, 0.392593, 0.402646, 0.400319, 0.100759, 0.090032, 0.084085, 0.067, 0.124863, 0.131515, 0.121649, 0.128985, 0.124708, 0.11922, 0.125177, 0.122924, 0.122399]"
[NH3+]CC1Cc2cc(Cl)cc(-c3nccs3)c2O1,"[-0.436248, -0.021312, 0.186236, -0.237605, 0.035454, -0.183101, 0.133872, -0.145907, -0.178687, -0.057702, 0.179401, -0.422772, 0.041374, -0.216215, 0.073391, 0.180832, -0.283774, 0.401155, 0.401155, 0.401155, 0.115311, 0.115311, 0.075621, 0.125226, 0.125226, 0.148778, 0.134208, 0.125039, 0.184581]"
C[NH2+]C1(C)CCCOc2ccc3c(c21)CCCN3C,"[-0.188943, -0.213039, 0.277183, -0.436282, -0.209825, -0.173759, 0.066873, -0.298979, 0.174037, -0.189861, -0.169888, 0.120893, 0.015033, -0.146576, -0.156929, -0.147103, -0.025919, -0.192645, -0.226588, 0.132767, 0.132767, 0.132767, 0.338915, 0.338915, 0.140077, 0.140077, 0.140077, 0.106136, 0.106136, 0.100917, 0.100917, 0.073636, 0.073636, 0.135222, 0.124072, 0.091949, 0.091949, 0.087277, 0.087277, 0.067165, 0.067165, 0.104167, 0.104167, 0.104167]"
O=C(NCc1csc2c1CCCC2)C1CCCCn2nnnc21,"[-0.661294, 0.571079, -0.392522, 0.015245, 0.007892, -0.25357, 0.006875, -0.01604, -0.020767, -0.149775, -0.118141, -0.117106, -0.143401, -0.179467, -0.137191, -0.125195, -0.151245, -0.051038, 0.107327, -0.184791, -0.144683, -0.318638, 0.265101, 0.296537, 0.091513, 0.091513, 0.158388, 0.084142, 0.084142, 0.072517, 0.072517, 0.074063, 0.074063, 0.086421, 0.086421, 0.138836, 0.095142, 0.095142, 0.084108, 0.084108, 0.09531, 0.09531, 0.115577, 0.115577]"
NS(=O)(=O)c1c(OC2CC2)ccnc1C(F)(F)F,"[-0.792809, 1.279528, -0.650273, -0.650273, -0.263407, 0.320266, -0.23829, 0.156603, -0.264151, -0.264151, -0.237378, 0.160023, -0.371309, 0.082666, 0.741289, -0.243874, -0.243874, -0.243874, 0.405875, 0.405875, 0.090578, 0.131833, 0.131833, 0.131833, 0.131833, 0.175274, 0.118353]"
Cn1c(=NC(=O)[C@@H]2CCOC2)sc2ccccc12,"[-0.213255, -0.041798, 0.308034, -0.541817, 0.628355, -0.618952, -0.135417, -0.165472, 0.078391, -0.368001, 0.060155, -0.020395, -0.025262, -0.12108, -0.114555, -0.085255, -0.189453, 0.126036, 0.128265, 0.128265, 0.128265, 0.107655, 0.101635, 0.101635, 0.060748, 0.060748, 0.063265, 0.063265, 0.131663, 0.114678, 0.114926, 0.134729]"
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]"
CCC1(CC)Nc2cc(F)ccc2N(C(C)(C)C(=O)[O-])C1=O,"[-0.318202, -0.143056, 0.141148, -0.143056, -0.318202, -0.478436, 0.187554, -0.334596, 0.298618, -0.172235, -0.262107, -0.135702, 0.064832, -0.19764, 0.1993, -0.392255, -0.392255, 0.651057, -0.800972, -0.799577, 0.465419, -0.557042, 0.102967, 0.102967, 0.102967, 0.085165, 0.085165, 0.085165, 0.085165, 0.102967, 0.102967, 0.102967, 0.318226, 0.169617, 0.143335, 0.11767, 0.121682, 0.121682, 0.121682, 0.121682, 0.121682, 0.121682]"
CC[NH2+]C(c1ccc(OC)cc1)C(C)OC1CCC1,"[-0.358896, 0.0509, -0.234066, 0.037411, 0.005935, -0.107914, -0.228104, 0.266349, -0.250082, -0.13064, -0.228104, -0.107914, 0.186056, -0.411724, -0.325598, 0.215569, -0.208222, -0.1263, -0.208222, 0.122821, 0.122821, 0.122821, 0.109786, 0.109786, 0.348795, 0.348795, 0.100945, 0.120511, 0.132402, 0.106839, 0.106839, 0.106839, 0.132402, 0.120511, 0.051542, 0.125779, 0.125779, 0.125779, 0.035542, 0.085624, 0.085624, 0.071867, 0.071867, 0.085624, 0.085624]"
Cc1oc2c(C[NH+](C)C)c(O)ccc2c(=O)c1-c1ccccc1,"[-0.424517, 0.338106, -0.181855, 0.225801, -0.177253, -0.063861, 0.076994, -0.2437, -0.2437, 0.330514, -0.484662, -0.250623, -0.032037, -0.174263, 0.436577, -0.625755, -0.22692, 0.097135, -0.152518, -0.091367, -0.103858, -0.091367, -0.152518, 0.15135, 0.15135, 0.15135, 0.132777, 0.132777, 0.310176, 0.145097, 0.145097, 0.145097, 0.145097, 0.145097, 0.145097, 0.469811, 0.161391, 0.121994, 0.118156, 0.10833, 0.109113, 0.10833, 0.118156]"
C[NH2+]CCOC(C)(c1ccccc1)c1ccccn1,"[-0.201302, -0.158753, -0.04582, 0.037035, -0.357044, 0.243384, -0.424847, -0.000975, -0.128282, -0.095165, -0.09342, -0.091444, -0.120708, 0.193488, -0.171644, -0.02394, -0.151253, 0.103196, -0.431474, 0.13742, 0.135856, 0.128794, 0.361875, 0.380963, 0.113791, 0.086556, 0.085184, 0.083805, 0.13528, 0.127248, 0.13792, 0.115653, 0.108792, 0.105558, 0.107683, 0.109216, 0.123854, 0.117748, 0.126353, 0.089419]"
C[NH2+][C@]1([NH3+])C=CC(OC=C[C@@]2([NH2+]C)C=CC=CC2)=CC1,"[-0.202485, -0.245814, 0.414501, -0.534604, -0.238936, -0.1042, 0.20042, -0.199472, 0.092999, -0.308899, 0.281709, -0.206347, -0.18746, -0.205132, -0.054655, -0.144596, -0.064187, -0.219016, -0.213103, -0.243819, 0.143631, 0.143631, 0.143631, 0.386057, 0.386057, 0.422156, 0.422156, 0.422156, 0.167906, 0.159011, 0.122782, 0.152001, 0.358292, 0.358292, 0.126629, 0.126629, 0.126629, 0.124745, 0.115954, 0.111788, 0.108177, 0.133636, 0.133636, 0.161254, 0.163129, 0.163129]"
C[NH+](C)CCc1c(C(=O)[O-])n[nH]c1Br,"[-0.235887, 0.077319, -0.235887, -0.028338, -0.164656, -0.040739, -0.00415, 0.663754, -0.729541, -0.845367, -0.34904, -0.115383, 0.102344, -0.057132, 0.139731, 0.139731, 0.139731, 0.343121, 0.139731, 0.139731, 0.139731, 0.103659, 0.103659, 0.097914, 0.097914, 0.378054]"
CCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,"[-0.328532, -0.079514, -0.165789, 0.63653, -0.625157, -0.297328, 0.057303, -0.166253, 0.131925, -0.251051, 0.145338, -0.086532, 0.484925, -0.69021, -0.063037, 0.02036, -0.119045, 0.03457, -0.13538, -0.089891, -0.0743, -0.173016, 0.204335, -0.426307, 0.163003, 0.106963, 0.106963, 0.106963, 0.081867, 0.081867, 0.167355, 0.104934, 0.104934, 0.14054, 0.129565, 0.129565, 0.151576, 0.122129, 0.115681, 0.117448, 0.124702]"
NC(=O)c1cnc(COc2ccccc2F)nc1N,"[-0.680026, 0.642898, -0.708501, -0.27602, 0.163773, -0.528312, 0.428098, -0.038488, -0.240601, 0.141834, -0.196218, -0.098779, -0.103029, -0.213325, 0.176318, -0.147046, -0.557572, 0.497138, -0.628725, 0.389195, 0.389195, 0.116828, 0.101196, 0.101196, 0.137643, 0.112569, 0.113733, 0.145977, 0.379526, 0.379526]"
CC(C)n1nnc(C2CCN(C(=O)OC(C)(C)C)C2)n1,"[-0.387217, 0.18249, -0.387217, 0.251009, -0.143808, -0.350466, 0.302154, -0.043607, -0.157646, -0.005866, -0.222785, 0.689417, -0.683935, -0.353009, 0.45318, -0.431954, -0.431954, -0.431954, -0.027123, -0.403469, 0.126174, 0.126174, 0.126174, 0.091925, 0.126174, 0.126174, 0.126174, 0.103998, 0.097592, 0.097592, 0.075093, 0.075093, 0.125439, 0.125439, 0.125439, 0.125439, 0.125439, 0.125439, 0.125439, 0.125439, 0.125439, 0.078235, 0.078235]"
COc1ccccc1-c1cc(Cl)n2nccc2n1,"[-0.132923, -0.211166, 0.24052, -0.242256, -0.055828, -0.138632, -0.099482, -0.106251, 0.305151, -0.306329, 0.24409, -0.046632, 0.094173, -0.406328, 0.060339, -0.325553, 0.304994, -0.467894, 0.108474, 0.108474, 0.108474, 0.131445, 0.114359, 0.113065, 0.11139, 0.178636, 0.14342, 0.172269]"
COc1c(C)c(Br)cc(C)c1C(=O)C(C)N,"[-0.129824, -0.256427, 0.185091, 0.01154, -0.356201, 0.07676, -0.121206, -0.223608, 0.171601, -0.377727, -0.206639, 0.452676, -0.524271, 0.137212, -0.373675, -0.764605, 0.105791, 0.105791, 0.105791, 0.126869, 0.126869, 0.126869, 0.135954, 0.130309, 0.130309, 0.130309, 0.082686, 0.121709, 0.121709, 0.121709, 0.313316, 0.313316]"
CC(C)N=C1C(=O)[C@@H]2C=CC=C[C@H]2C(O)=C1Cl,"[-0.384335, 0.251832, -0.384335, -0.432065, 0.126434, 0.437579, -0.510781, -0.111792, -0.112454, -0.106629, -0.11326, -0.11429, -0.047288, 0.27828, -0.436145, -0.127904, -0.062113, 0.112282, 0.112282, 0.112282, 0.029517, 0.112282, 0.112282, 0.112282, 0.125964, 0.109788, 0.115708, 0.116938, 0.111275, 0.123598, 0.442784]"
CC(C)(C)OC(=O)N1c2ccccc2C2CC[NH2+]CC12,"[-0.433457, 0.452281, -0.433457, -0.433457, -0.337503, 0.712484, -0.632092, -0.26618, 0.153634, -0.196004, -0.09132, -0.125985, -0.129971, -0.013286, -0.046789, -0.182565, -0.001831, -0.174143, -0.052535, 0.077135, 0.12781, 0.12781, 0.12781, 0.12781, 0.12781, 0.12781, 0.12781, 0.12781, 0.12781, 0.119963, 0.110191, 0.106537, 0.118549, 0.085603, 0.105022, 0.105022, 0.107352, 0.107352, 0.366111, 0.366111, 0.11205, 0.11205, 0.082837]"
CC(C)CCn1nc2c(c(CC#N)c1=O)CC(C)CC2,"[-0.364789, 0.133868, -0.364789, -0.18569, -0.051799, 0.083297, -0.307747, 0.182408, 0.053851, -0.058838, -0.205887, 0.392317, -0.548744, 0.420156, -0.663622, -0.208243, 0.087159, -0.363687, -0.1559, -0.196809, 0.103813, 0.103813, 0.103813, 0.043687, 0.103813, 0.103813, 0.103813, 0.083072, 0.083072, 0.091916, 0.091916, 0.173143, 0.173143, 0.108793, 0.108793, 0.054205, 0.105956, 0.105956, 0.105956, 0.085157, 0.085157, 0.100344, 0.100344]"
Cc1oc2c(C[NH+](C)C)c(O)ccc2c(=O)c1Oc1ccccc1,"[-0.422092, 0.288822, -0.16709, 0.222211, -0.172672, -0.064622, 0.075141, -0.243145, -0.243145, 0.331317, -0.485796, -0.245709, -0.028644, -0.170374, 0.384559, -0.600311, -0.038252, -0.229938, 0.254944, -0.227, -0.067246, -0.137383, -0.067246, -0.227, 0.158567, 0.158567, 0.158567, 0.134419, 0.134419, 0.31126, 0.145364, 0.145364, 0.145364, 0.145364, 0.145364, 0.145364, 0.473759, 0.162662, 0.12463, 0.131748, 0.110455, 0.107227, 0.110455, 0.131748]"
CC12OCC(c3ccccc3)N1C(=O)c1ccccc12,"[-0.444867, 0.396926, -0.368969, 0.030715, 0.074224, 0.045039, -0.151282, -0.09306, -0.111236, -0.09306, -0.151282, -0.299775, 0.534012, -0.615238, -0.094145, -0.072358, -0.095811, -0.065327, -0.113342, -0.020259, 0.140136, 0.140136, 0.140136, 0.081425, 0.081425, 0.089497, 0.113295, 0.107587, 0.106666, 0.107587, 0.113295, 0.120349, 0.119011, 0.119279, 0.129269]"
CCCN1C(=O)C(NC(=O)CC)(C(F)(F)F)N=C1c1ccccc1,"[-0.323098, -0.106488, -0.014651, -0.188111, 0.471995, -0.512048, 0.117152, -0.45121, 0.605626, -0.61517, -0.218965, -0.306718, 0.725846, -0.235101, -0.235101, -0.235101, -0.56129, 0.377531, -0.006166, -0.114059, -0.086775, -0.08236, -0.086775, -0.114059, 0.105527, 0.105527, 0.105527, 0.080556, 0.080556, 0.095161, 0.095161, 0.370297, 0.123323, 0.123323, 0.104158, 0.104158, 0.104158, 0.124409, 0.118186, 0.112474, 0.118186, 0.124409]"
CCc1nc2onc(-c3ccc(C)s3)c2c(=O)[nH]1,"[-0.312748, -0.187776, 0.488234, -0.527242, 0.407137, -0.082922, -0.312839, 0.218096, -0.059822, -0.114338, -0.199373, 0.11399, -0.363871, 0.039001, -0.304313, 0.601891, -0.627981, -0.41632, 0.107309, 0.107309, 0.107309, 0.127061, 0.127061, 0.130718, 0.144474, 0.133628, 0.133628, 0.133628, 0.389069]"
O=C([O-])c1nsc2c(Br)ncnc12,"[-0.772071, 0.694149, -0.770793, 0.080149, -0.350851, 0.208877, -0.130987, 0.278729, -0.062216, -0.39276, 0.2804, -0.392009, 0.209775, 0.119607]"
[NH3+]CCC(C(=O)[O-])c1nc(C2CCCCC2)no1,"[-0.446511, 0.052159, -0.164015, -0.221889, 0.723064, -0.799934, -0.790118, 0.435447, -0.566326, 0.348305, -0.036696, -0.144463, -0.119991, -0.126441, -0.113451, -0.142552, -0.346109, -0.09257, 0.400256, 0.409549, 0.390986, 0.100314, 0.092119, 0.105428, 0.101161, 0.147165, 0.091049, 0.072743, 0.077588, 0.068437, 0.06676, 0.066752, 0.068858, 0.069488, 0.070201, 0.077709, 0.075532]"
CCCC1=C2C=CC=[N+]2CCN1CC(=O)c1ccc(C)cc1,"[-0.320623, -0.064225, -0.218266, 0.220057, -0.015164, -0.154269, -0.195537, -0.003123, 0.036281, -0.059376, -0.072468, 0.019649, -0.206906, 0.455434, -0.525192, -0.071971, -0.080936, -0.164722, 0.196288, -0.3839, -0.164722, -0.080936, 0.105972, 0.105972, 0.105972, 0.078277, 0.078277, 0.122654, 0.122654, 0.154502, 0.144118, 0.153219, 0.118462, 0.118462, 0.12829, 0.12829, 0.163272, 0.163272, 0.118559, 0.122345, 0.127052, 0.127052, 0.127052, 0.122345, 0.118559]"
Cc1nn(C)c(C)c1C1[NH2+]C2(CCCC2)C(=O)N1CC(C)C,"[-0.398662, 0.233627, -0.472837, 0.179048, -0.251009, 0.167326, -0.399703, -0.264315, 0.251656, -0.297355, 0.158749, -0.197696, -0.10788, -0.110765, -0.206597, 0.446369, -0.606112, -0.198815, -0.034193, 0.102975, -0.364022, -0.36565, 0.138435, 0.138435, 0.138435, 0.132124, 0.132124, 0.132124, 0.146164, 0.146164, 0.146164, 0.12419, 0.369742, 0.369742, 0.111342, 0.111342, 0.076501, 0.076501, 0.076501, 0.076501, 0.111342, 0.111342, 0.097307, 0.097307, 0.047491, 0.104757, 0.104757, 0.104757, 0.104757, 0.104757, 0.104757]"
O=C(Cn1c(O)nn(-c2ccccc2)c1=O)N1CCCc2ccccc21,"[-0.607439, 0.511885, -0.14428, -0.234136, 0.543614, -0.48236, -0.518859, -0.038154, 0.181338, -0.189011, -0.078015, -0.125433, -0.078015, -0.189011, 0.565542, -0.611947, -0.171471, -0.021894, -0.141596, -0.161609, 0.034287, -0.154723, -0.107098, -0.100866, -0.18392, 0.134988, 0.148739, 0.148739, 0.499757, 0.119122, 0.112885, 0.105781, 0.112885, 0.119122, 0.087889, 0.087889, 0.091102, 0.091102, 0.09491, 0.09491, 0.114786, 0.104525, 0.11033, 0.123708]"
COc1c(I)cc(Br)cc1CO,"[-0.122251, -0.273251, 0.165898, -0.023372, -0.057667, -0.16988, 0.120642, -0.1271, -0.174519, 0.008102, 0.10399, -0.605028, 0.100668, 0.100668, 0.100668, 0.145818, 0.125362, 0.069962, 0.069962, 0.441326]"
Cn1cc(C[NH+]2CCC3(CCC3[NH+](C)Cc3ccco3)CC2)cn1,"[-0.261046, 0.24366, -0.136225, -0.051183, -0.069013, -0.007833, -0.036215, -0.210774, 0.111374, -0.197864, -0.186638, 0.055202, 0.018768, -0.236818, -0.128052, 0.177702, -0.223209, -0.204227, 0.024037, -0.167246, -0.210774, -0.036215, -0.041129, -0.439853, 0.13221, 0.13221, 0.13221, 0.175153, 0.132277, 0.132277, 0.323155, 0.117684, 0.117684, 0.112647, 0.112647, 0.092332, 0.092332, 0.091332, 0.091332, 0.102512, 0.32956, 0.143284, 0.143284, 0.143284, 0.151007, 0.151007, 0.164841, 0.150888, 0.137345, 0.112647, 0.112647, 0.117684, 0.117684, 0.14841]"
Cc1cc(C)n(-c2nc(C(C)C)cc3n[nH]c(=O)n23)n1,"[-0.391431, 0.299876, -0.364437, 0.244292, -0.39842, -0.047606, 0.477732, -0.486938, 0.273572, 0.063331, -0.359245, -0.359245, -0.270874, 0.327912, -0.390109, -0.236284, 0.625992, -0.642655, -0.245927, -0.452557, 0.135709, 0.135709, 0.135709, 0.174909, 0.143893, 0.143893, 0.143893, 0.06879, 0.111824, 0.111824, 0.111824, 0.111824, 0.111824, 0.111824, 0.180646, 0.398932]"
CNC(=O)NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,"[-0.150232, -0.411477, 0.684739, -0.690083, -0.514522, 0.094728, -0.442668, 0.56247, -0.609733, -0.05309, -0.112675, -0.090926, -0.085756, -0.090926, -0.112675, 0.704164, -0.229485, -0.229485, -0.229485, 0.704164, -0.229485, -0.229485, -0.229485, 0.098609, 0.098609, 0.098609, 0.360614, 0.37507, 0.366215, 0.126033, 0.113984, 0.113647, 0.113984, 0.126033]"
CN1CC(C(=O)NC2CCCC2)C2(COc3ccc(F)cc3C2=O)C1,"[-0.239034, -0.198068, -0.049142, -0.14937, 0.560824, -0.6543, -0.434066, 0.191884, -0.178139, -0.112597, -0.113136, -0.186318, -0.020267, 0.012856, -0.256987, 0.254495, -0.178022, -0.158419, 0.267019, -0.166121, -0.202818, -0.148196, 0.434594, -0.535818, -0.079121, 0.100339, 0.100339, 0.100339, 0.078392, 0.078392, 0.110362, 0.333285, 0.050958, 0.079671, 0.079671, 0.063842, 0.063842, 0.063842, 0.063842, 0.079671, 0.079671, 0.090447, 0.090447, 0.148355, 0.153961, 0.153006, 0.087797, 0.087797]"
O=c1[nH]nc2cc(C(F)(F)F)nc(NC3CC3)n12,"[-0.630043, 0.615823, -0.243295, -0.383918, 0.334463, -0.285919, 0.08134, 0.738696, -0.245545, -0.248489, -0.244065, -0.546708, 0.544526, -0.385078, 0.148079, -0.251683, -0.263947, -0.255009, 0.396048, 0.180984, 0.366113, 0.090659, 0.115399, 0.121298, 0.129812, 0.120459]"
CC(C)(C)OC(=O)NCC1(C[NH3+])CC(F)(F)C1,"[-0.433133, 0.458208, -0.433133, -0.433133, -0.384782, 0.745356, -0.676477, -0.467357, -0.028603, 0.129508, -0.018936, -0.431531, -0.379897, 0.597411, -0.253557, -0.253557, -0.379897, 0.125221, 0.125221, 0.125221, 0.125221, 0.125221, 0.125221, 0.125221, 0.125221, 0.125221, 0.346561, 0.08976, 0.08976, 0.110756, 0.110756, 0.394486, 0.394486, 0.394486, 0.146367, 0.146367, 0.146367, 0.146367]"
COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,"[-0.133179, -0.194971, 0.153987, -0.227645, -0.093756, -0.149309, -0.074673, 0.185299, -0.606918, 0.114093, -0.334923, 0.609973, -0.62086, -0.129354, -0.065396, -0.100475, -0.053413, -0.120095, 0.047001, 0.097424, -0.220782, -0.130289, 0.105922, 0.105922, 0.105922, 0.129157, 0.112994, 0.103732, 0.061007, 0.442289, 0.099518, 0.128774, 0.121234, 0.121443, 0.118086, 0.097419, 0.097419, 0.097419]"
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]"
O=C1C(OC)=CC(=O)[C@@H]2[C@H]3C(C)(C)Oc4c(cccc4)[C@H]3[C@H]12,"[-0.497204, 0.419608, 0.203392, -0.175375, -0.14227, -0.334498, 0.507508, -0.581471, -0.138395, -0.104101, 0.36649, -0.436066, -0.420718, -0.342779, 0.22576, -0.047005, -0.119323, -0.129402, -0.085118, -0.217414, -0.012654, -0.143292, 0.122439, 0.1257, 0.122097, 0.16546, 0.124507, 0.093193, 0.137673, 0.136604, 0.124141, 0.126497, 0.125238, 0.123975, 0.104603, 0.106687, 0.10614, 0.131784, 0.099354, 0.128238]"
O=C([O-])CC1(c2cccc(Br)c2)CC1,"[-0.84453, 0.757247, -0.844174, -0.320214, 0.135666, 0.083612, -0.149437, -0.069908, -0.160813, 0.119865, -0.158678, -0.198369, -0.258626, -0.258626, 0.107191, 0.107191, 0.117077, 0.113073, 0.128485, 0.132993, 0.115244, 0.115244, 0.115244, 0.115244]"
CC(C)(C)N1C(=O)CC(=O)CC1c1ccc(Cl)cc1Cl,"[-0.415412, 0.376288, -0.415412, -0.415412, -0.2781, 0.575984, -0.633989, -0.432822, 0.593543, -0.573387, -0.352096, 0.115487, -0.012557, -0.090949, -0.166845, 0.174582, -0.13116, -0.229419, 0.124385, -0.08291, 0.118862, 0.118862, 0.118862, 0.118862, 0.118862, 0.118862, 0.118862, 0.118862, 0.118862, 0.186661, 0.186661, 0.15512, 0.15512, 0.076349, 0.135207, 0.14442, 0.160907]"
Cc1sc(N2CCCCC2)[s+]c1SCC(=O)[O-],"[-0.384446, 0.125574, 0.227484, 0.066603, -0.169039, -0.025055, -0.134396, -0.11775, -0.134396, -0.025055, 0.285053, -0.09414, 0.00614, -0.306966, 0.760015, -0.823172, -0.817019, 0.160913, 0.160913, 0.160913, 0.076806, 0.076806, 0.084585, 0.084585, 0.074962, 0.074962, 0.084585, 0.084585, 0.076806, 0.076806, 0.14117, 0.14117]"
Cn1nccc1-c1nnn2c1COC(C[NH2+]Cc1nccs1)C2,"[-0.246651, 0.213407, -0.439341, 0.006008, -0.277931, 0.081472, 0.039192, -0.278978, -0.215621, 0.153183, 0.047758, 0.011567, -0.312819, 0.149143, -0.067152, -0.177682, -0.08364, 0.149363, -0.392774, 0.043232, -0.218574, 0.099235, -0.150183, 0.12451, 0.12451, 0.12451, 0.132618, 0.155503, 0.111908, 0.111908, 0.097389, 0.125214, 0.125214, 0.375161, 0.375161, 0.154329, 0.154329, 0.129235, 0.187283, 0.129502, 0.129502]"
O=C(NCC(O)(C)C)/C=C/CC/C=C\[C@H]1OO[C@@H](C)C=C1,"[-0.714118, 0.585687, -0.383409, -0.070601, 0.415385, -0.677024, -0.419363, -0.442035, -0.308546, 0.015294, -0.130982, -0.122949, -0.09163, -0.208564, 0.190545, -0.226773, -0.201113, 0.226233, -0.394426, -0.176566, -0.180233, 0.341766, 0.083289, 0.081421, 0.438514, 0.122541, 0.120439, 0.122695, 0.12497, 0.126367, 0.132943, 0.149612, 0.092026, 0.094487, 0.092181, 0.088903, 0.08947, 0.097239, 0.113626, 0.096904, 0.053493, 0.124546, 0.126888, 0.137853, 0.132264, 0.130747]"
CCC(C)[NH2+]C(c1nnco1)c1c(C)cccc1C,"[-0.318254, -0.142093, 0.198323, -0.400013, -0.264257, 0.027471, 0.333518, -0.313881, -0.310474, 0.221288, -0.164689, -0.113824, 0.132802, -0.389234, -0.164777, -0.069951, -0.164777, 0.132802, -0.389234, 0.107575, 0.107575, 0.107575, 0.09446, 0.09446, 0.077008, 0.136776, 0.136776, 0.136776, 0.346404, 0.346404, 0.14131, 0.19019, 0.131263, 0.131263, 0.131263, 0.117217, 0.113954, 0.117217, 0.131263, 0.131263, 0.131263]"
Fc1ccc(C(=O)CCC[NH+]2CCC([NH3+])(C(=O)N)CC2)cc1,"[-0.162428, 0.326146, -0.230577, -0.049272, -0.089868, 0.491663, -0.557586, -0.255371, -0.142195, -0.04285, -0.013464, -0.047882, -0.251948, 0.176193, -0.506349, 0.578327, -0.668945, -0.682754, -0.253528, -0.050916, -0.064025, -0.232016, 0.15779, 0.114758, 0.133847, 0.129495, 0.098066, 0.086285, 0.111851, 0.12191, 0.330487, 0.131671, 0.134948, 0.145425, 0.145659, 0.397129, 0.414796, 0.4192, 0.407333, 0.395867, 0.145915, 0.149338, 0.133458, 0.137142, 0.129527, 0.157749]"
Cc1ccc(C(O)C(C)[NH2+]C(C(=O)[O-])C(C)O)c(C)c1,"[-0.371579, 0.166108, -0.182339, -0.121052, -0.057844, 0.174013, -0.597272, 0.133589, -0.398775, -0.233784, -0.07956, 0.667049, -0.744525, -0.755998, 0.27044, -0.42756, -0.638806, 0.127527, -0.378486, -0.228434, 0.117398, 0.117313, 0.116985, 0.111439, 0.104773, 0.060365, 0.439299, 0.097748, 0.133745, 0.128425, 0.13922, 0.326279, 0.344628, 0.132515, 0.05813, 0.133239, 0.132543, 0.126497, 0.386994, 0.120836, 0.123186, 0.115129, 0.110599]"
C[NH+]1CCN(n2c3c(c(SCC(N)=O)nc2=O)CCC3)CC1,"[-0.244927, 0.036238, -0.060571, -0.092355, -0.08424, -0.076025, 0.223603, -0.114561, 0.240745, -0.011193, -0.299221, 0.692127, -0.68902, -0.718255, -0.562238, 0.623936, -0.679739, -0.1355, -0.095869, -0.202164, -0.092355, -0.060571, 0.144787, 0.144787, 0.144787, 0.342524, 0.127709, 0.127709, 0.108664, 0.108664, 0.159747, 0.159747, 0.39372, 0.39372, 0.086198, 0.086198, 0.082086, 0.082086, 0.118137, 0.118137, 0.108664, 0.108664, 0.127709, 0.127709]"
CCc1ccc2c(c1)-c1c(c(C(=O)[O-])nn1CC)CS2,"[-0.319691, -0.118371, 0.104017, -0.145083, -0.135258, 0.025817, 0.011611, -0.183435, 0.040139, -0.072847, -0.011719, 0.713583, -0.802348, -0.807678, -0.450934, 0.159708, -0.006557, -0.350487, -0.138214, -0.131527, 0.101968, 0.101968, 0.101968, 0.080479, 0.080479, 0.117545, 0.120254, 0.117742, 0.098209, 0.098209, 0.115547, 0.115547, 0.115547, 0.126907, 0.126907]"
[NH3+]CCc1c(F)cc(Br)c(F)c1F,"[-0.444691, 0.051912, -0.165401, -0.09782, 0.263706, -0.140368, -0.270829, 0.028587, -0.06653, 0.116674, -0.121576, 0.155861, -0.113629, 0.397243, 0.397243, 0.397243, 0.099405, 0.099405, 0.116121, 0.116121, 0.181323]"
Cn1c(C=c2sc3n(c2=O)CCN=3)nc2ccccc12,"[-0.225154, -0.016021, 0.301138, -0.160621, -0.06762, 0.027268, 0.293926, -0.174898, 0.519218, -0.603755, -0.021426, 0.022495, -0.490805, -0.520042, 0.151219, -0.161872, -0.107111, -0.095142, -0.186164, 0.087505, 0.131636, 0.131636, 0.131636, 0.151923, 0.104154, 0.104154, 0.096232, 0.096232, 0.126248, 0.109321, 0.113734, 0.130954]"
Cc1ccc(C)c(-n2cnc(=O)n2CCc2c(C)noc2C)c1,"[-0.376022, 0.169211, -0.142619, -0.134707, 0.087475, -0.383152, 0.068395, 0.010975, 0.221688, -0.617029, 0.626069, -0.671815, -0.108311, -0.039818, -0.14887, -0.143696, 0.254842, -0.381408, -0.39988, -0.100757, 0.265875, -0.405776, -0.222599, 0.123343, 0.123343, 0.123343, 0.116859, 0.121084, 0.127882, 0.127882, 0.127882, 0.184448, 0.103008, 0.103008, 0.094006, 0.094006, 0.137877, 0.137877, 0.137877, 0.148413, 0.148413, 0.148413, 0.142965]"
O=C([O-])Cc1nccc2cc(Cl)cc(Cl)c12,"[-0.846726, 0.751943, -0.846165, -0.367432, 0.306537, -0.423232, 0.085755, -0.193466, 0.138393, -0.222809, 0.18694, -0.116451, -0.23024, 0.152718, -0.08528, -0.097045, 0.127466, 0.127466, 0.097499, 0.141621, 0.150376, 0.162134]"
O=C1c2ccccc2NC2(C(=O)Nc3cc(F)cc(F)c32)N1C1CC1,"[-0.635281, 0.527907, -0.179855, -0.065156, -0.148998, -0.050249, -0.216256, 0.25629, -0.456051, 0.242151, 0.517446, -0.58196, -0.389074, 0.269064, -0.355698, 0.357276, -0.156904, -0.401387, 0.340077, -0.136048, -0.282404, -0.244468, 0.099977, -0.255693, -0.228551, 0.105299, 0.111534, 0.112232, 0.139891, 0.357791, 0.396871, 0.183529, 0.188301, 0.077686, 0.123565, 0.126923, 0.122857, 0.127366]"
O=c1n(-c2ccccc2)[nH]c2c3c(O)cccc3ncc12,"[-0.609439, 0.475429, -0.060943, 0.16781, -0.186838, -0.078375, -0.120433, -0.079028, -0.19115, -0.261777, 0.233006, -0.168286, 0.325903, -0.488989, -0.271635, -0.028562, -0.223549, 0.242793, -0.485108, 0.156162, -0.226516, 0.122888, 0.111794, 0.108296, 0.113833, 0.125386, 0.340191, 0.464788, 0.150546, 0.118208, 0.119331, 0.104265]"
COc1nc(N2CC(C(N)=O)CCC2C)ccc1N,"[-0.123874, -0.22799, 0.323879, -0.532958, 0.314657, -0.328716, -0.040162, -0.129055, 0.643841, -0.70666, -0.724984, -0.133743, -0.176472, 0.17234, -0.380593, -0.229412, -0.149456, 0.145356, -0.703266, 0.102928, 0.102928, 0.102928, 0.067034, 0.067034, 0.096613, 0.388332, 0.388332, 0.082511, 0.082511, 0.085666, 0.085666, 0.033516, 0.111713, 0.111713, 0.111713, 0.130973, 0.137201, 0.348977, 0.348977]"
Oc1ccc(C[C@@H]2N(CC3CCCCC3)C(N)=NC2)cc1,"[-0.592291, 0.324284, -0.251578, -0.123011, 0.073796, -0.229684, 0.116288, -0.240881, -0.054427, 0.008251, -0.157382, -0.122834, -0.123923, -0.122438, -0.158379, 0.543728, -0.724597, -0.762812, 0.003878, -0.129794, -0.234095, 0.477535, 0.138239, 0.11021, 0.10167, 0.088715, 0.04717, 0.094402, 0.060155, 0.047637, 0.074657, 0.065373, 0.066913, 0.064556, 0.066423, 0.062762, 0.067203, 0.064131, 0.075248, 0.06963, 0.363573, 0.376511, 0.069455, 0.069463, 0.107985, 0.128287]"
S1C(CCCCC(=O)OC)C2(O)NC(=O)NC2C1,"[-0.189886, -0.075496, -0.146379, -0.124783, -0.09399, -0.293901, 0.664985, -0.633738, -0.26754, -0.128206, 0.436098, -0.631494, -0.567483, 0.714478, -0.760659, -0.513461, 0.086354, -0.187359, 0.118962, 0.084089, 0.080762, 0.061327, 0.080149, 0.071963, 0.080057, 0.119422, 0.133855, 0.109391, 0.120254, 0.107625, 0.451898, 0.399035, 0.362504, 0.080051, 0.108149, 0.142965]"
CN(C(=O)C1CC1c1ccc(F)cc1)S(C)(=O)=O,"[-0.208568, -0.297078, 0.57537, -0.630378, -0.181833, -0.236814, -0.043566, 0.065547, -0.113797, -0.234636, 0.29382, -0.174763, -0.236761, -0.114369, 1.297233, -0.568254, -0.628509, -0.657239, 0.117973, 0.129366, 0.1383, 0.136782, 0.132977, 0.133809, 0.095963, 0.12124, 0.146259, 0.146902, 0.120755, 0.23507, 0.227446, 0.21175]"
s1nc(OC[C@@H](O)C[NH2+]C(C)(C)C)c(N2CCOCC2)n1,"[0.280886, -0.505927, 0.344806, -0.205981, -0.033385, 0.198246, -0.609711, -0.068666, -0.268694, 0.395288, -0.434216, -0.430598, -0.428695, 0.237664, -0.1355, -0.081004, 0.055531, -0.361121, 0.053877, -0.059705, -0.517241, 0.109447, 0.11448, 0.069118, 0.423371, 0.124992, 0.121639, 0.368477, 0.346173, 0.138565, 0.142026, 0.133131, 0.134336, 0.136217, 0.13417, 0.12963, 0.138581, 0.140526, 0.111722, 0.082095, 0.086084, 0.060034, 0.062127, 0.087719, 0.079293, 0.100193]"
CCO/C([O-])=C1/C(N)=Nc2ccccc2N=C1CC,"[-0.367445, 0.131264, -0.317811, 0.578927, -0.718455, -0.490856, 0.508275, -0.696892, -0.681418, 0.169561, -0.197402, -0.112005, -0.130239, -0.178701, 0.131134, -0.569382, 0.353286, -0.16936, -0.303802, 0.115524, 0.115524, 0.115524, 0.058528, 0.058528, 0.346212, 0.346212, 0.109739, 0.108436, 0.108436, 0.109582, 0.084, 0.084, 0.10036, 0.10036, 0.10036]"
CCC(C)OC(=O)C(C)n1ccc(C[NH3+])cc1=O,"[-0.323839, -0.143196, 0.261178, -0.40955, -0.309989, 0.597555, -0.579908, 0.025987, -0.375909, -0.100063, 0.066525, -0.26537, 0.156796, -0.002993, -0.428672, -0.33152, 0.527571, -0.697867, 0.104145, 0.104145, 0.104145, 0.085023, 0.085023, 0.050338, 0.126189, 0.126189, 0.126189, 0.115794, 0.137604, 0.137604, 0.137604, 0.132152, 0.161152, 0.124674, 0.124674, 0.397116, 0.397116, 0.397116, 0.159272]"
CS(=O)(=O)n1nc(OC(=O)c2ccccc2Cl)cc1N,"[-0.57388, 1.297329, -0.617816, -0.617816, -0.167733, -0.497123, 0.399791, -0.284755, 0.627009, -0.510879, -0.138892, -0.081049, -0.099941, -0.054705, -0.156444, 0.146047, -0.112724, -0.47408, 0.422947, -0.699384, 0.239801, 0.239801, 0.239801, 0.134577, 0.123445, 0.124996, 0.142255, 0.194427, 0.377498, 0.377498]"
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]"
C=C(C)[C@H](O)[C@H](OC)c1cc2ccc(=O)oc2cc1OC,"[-0.421829, 0.136948, -0.382988, 0.14598, -0.630555, 0.106602, -0.293761, -0.125659, -0.092143, -0.134203, -0.053353, 0.011191, -0.315944, 0.636024, -0.672686, -0.257631, 0.287824, -0.353916, 0.275182, -0.172791, -0.139269, 0.141615, 0.141615, 0.127962, 0.127962, 0.127962, 0.068697, 0.42062, 0.061655, 0.090805, 0.090805, 0.090805, 0.137171, 0.14452, 0.167835, 0.166932, 0.113339, 0.113339, 0.113339]"
Cc1ccc(C[NH+](C)C(C[NH3+])Cc2ccccc2)o1,"[-0.414064, 0.292444, -0.280728, -0.229135, 0.161839, -0.135941, 0.009372, -0.262828, 0.079344, -0.031652, -0.416529, -0.2598, 0.100913, -0.167355, -0.08928, -0.107129, -0.08928, -0.167355, -0.221202, 0.139362, 0.139362, 0.139362, 0.155304, 0.167146, 0.163373, 0.163373, 0.325738, 0.152188, 0.152188, 0.152188, 0.118612, 0.135298, 0.135298, 0.38549, 0.38549, 0.38549, 0.129319, 0.129319, 0.1244, 0.108943, 0.107779, 0.108943, 0.1244]"
CCC(C)[NH2+]Cc1nnc2scc(C(F)(F)F)n12,"[-0.321314, -0.143464, 0.198114, -0.394625, -0.232983, -0.085894, 0.252699, -0.297176, -0.359209, 0.201564, 0.183209, -0.18634, -0.050573, 0.741734, -0.236379, -0.235178, -0.223349, -0.04959, 0.105457, 0.109828, 0.103134, 0.090162, 0.093411, 0.091902, 0.128178, 0.13219, 0.13387, 0.362348, 0.34851, 0.137451, 0.158296, 0.244018]"
CCCc1cc(=O)oc2c(C)c(O)c(-c3ccc(C#N)c(=O)[nH]3)cc12,"[-0.330465, -0.065381, -0.18312, 0.20334, -0.370451, 0.641628, -0.659543, -0.242802, 0.228616, -0.075627, -0.354205, 0.272288, -0.47909, -0.123559, 0.295121, -0.249545, 0.016986, -0.160678, 0.344343, -0.531257, 0.552844, -0.691836, -0.336872, -0.10667, -0.108315, 0.102023, 0.102023, 0.102023, 0.071995, 0.071995, 0.11336, 0.11336, 0.15906, 0.132306, 0.132306, 0.132306, 0.459398, 0.162285, 0.154207, 0.374727, 0.130877]"
CC(C)(NC(=O)Cn1cncn1)c1c(Cl)cccc1Cl,"[-0.417949, 0.359149, -0.417949, -0.450888, 0.57939, -0.684347, -0.204839, 0.181606, 0.128981, -0.52618, 0.165555, -0.390467, -0.100544, 0.12543, -0.103546, -0.169832, -0.054257, -0.169832, 0.12543, -0.103546, 0.131129, 0.131129, 0.131129, 0.131129, 0.131129, 0.131129, 0.352348, 0.146901, 0.146901, 0.152534, 0.144317, 0.135895, 0.127073, 0.135895]"
[NH3+]CC(c1cccc(Br)c1)c1nnn[n-]1,"[-0.428678, 0.026691, -0.111769, 0.093516, -0.156409, -0.061098, -0.150155, 0.125425, -0.144538, -0.194991, 0.3063, -0.416627, -0.245098, -0.245098, -0.416627, 0.393383, 0.393383, 0.393383, 0.109259, 0.109259, 0.12053, 0.125791, 0.117231, 0.133149, 0.123786]"
FC(F)(F)c1cc(C2COCC[NH2+]2)n(-c2ccccc2)n1,"[-0.250112, 0.766685, -0.250112, -0.250112, -0.031916, -0.254714, 0.071974, 0.054853, 0.00341, -0.307218, 0.041039, -0.043303, -0.201404, 0.134373, 0.117134, -0.158257, -0.076538, -0.087829, -0.076538, -0.158257, -0.333897, 0.194644, 0.113677, 0.098367, 0.098367, 0.084648, 0.084648, 0.125253, 0.125253, 0.363389, 0.363389, 0.142359, 0.119202, 0.115986, 0.119202, 0.142359]"
O(c1cc2c(cc1)CC1[NH+](C)CCC3C14C2CCC3CC4)C,"[-0.257551, 0.26022, -0.274456, 0.043039, 0.030828, -0.119751, -0.248213, -0.216637, 0.068435, 0.011652, -0.24183, -0.031953, -0.18099, -0.058347, 0.042045, -0.0537, -0.144235, -0.15653, 0.005334, -0.15284, -0.18643, -0.123881, 0.126012, 0.114778, 0.127707, 0.098223, 0.109197, 0.090813, 0.341673, 0.140623, 0.145902, 0.140682, 0.111431, 0.105825, 0.108349, 0.092444, 0.064214, 0.070498, 0.086881, 0.074501, 0.073541, 0.072709, 0.055632, 0.07477, 0.079553, 0.084146, 0.083924, 0.100353, 0.100715, 0.110697]"
s1nc(OCC(O)C[NH2+]C(C)(C)C)c(C#N)c1,"[0.289008, -0.520437, 0.409654, -0.218827, -0.034061, 0.209379, -0.613784, -0.067951, -0.272723, 0.395909, -0.429971, -0.437786, -0.429001, -0.104109, 0.353076, -0.507275, -0.147252, 0.108959, 0.103242, 0.071567, 0.428918, 0.12286, 0.120205, 0.373723, 0.344895, 0.13375, 0.133646, 0.136559, 0.132469, 0.140927, 0.142526, 0.140209, 0.12959, 0.138682, 0.223425]"
COc1c2c(cc3c(C)cc(=O)n(C)c13)c(C)cc(=O)n2C,"[-0.146363, -0.21841, 0.070111, 0.081757, -0.055195, -0.128594, -0.055195, 0.210089, -0.382893, -0.338411, 0.530386, -0.687271, -0.066016, -0.217242, 0.081757, 0.210089, -0.382893, -0.338411, 0.530386, -0.687271, -0.066016, -0.217242, 0.108191, 0.108191, 0.108191, 0.102672, 0.137264, 0.137264, 0.137264, 0.152373, 0.119544, 0.119544, 0.119544, 0.137264, 0.137264, 0.137264, 0.152373, 0.119544, 0.119544, 0.119544]"
O=c1c2c(O)cc3c(c2[nH]c2c1cccc2)C[C@@H](C(=C)C)O3,"[-0.651934, 0.427275, -0.282015, 0.377005, -0.526558, -0.4138, 0.288555, -0.170172, 0.21766, -0.318107, 0.229973, -0.138667, -0.084386, -0.131837, -0.054358, -0.208476, -0.192224, 0.170429, 0.136388, -0.414689, -0.375286, -0.286816, 0.474256, 0.176681, 0.347928, 0.105883, 0.112304, 0.109816, 0.136872, 0.106406, 0.106406, 0.072686, 0.141946, 0.141946, 0.122971, 0.122971, 0.122971]"
CC(C)[NH+](C)CC(C)(C[NH2+]C1CC1)c1ccccc1,"[-0.399763, 0.205901, -0.399763, 0.00167, -0.241792, -0.116113, 0.109922, -0.428347, -0.077235, -0.185872, 0.102871, -0.255358, -0.255358, 0.007875, -0.141177, -0.086462, -0.094359, -0.086462, -0.141177, 0.131622, 0.131622, 0.131622, 0.097132, 0.131622, 0.131622, 0.131622, 0.286727, 0.141197, 0.141197, 0.141197, 0.137606, 0.137606, 0.13737, 0.13737, 0.13737, 0.132406, 0.132406, 0.338867, 0.338867, 0.121405, 0.137205, 0.137205, 0.137205, 0.137205, 0.127154, 0.111261, 0.106896, 0.111261, 0.127154]"
Cc1nc(C(=O)NC(C)(C(N)=O)C(C)C)cs1,"[-0.400451, 0.275548, -0.406948, 0.066475, 0.533208, -0.641396, -0.427583, 0.160857, -0.407502, 0.594121, -0.672298, -0.719294, 0.067489, -0.363324, -0.363324, -0.210524, 0.073867, 0.14914, 0.14914, 0.14914, 0.31079, 0.130566, 0.130566, 0.130566, 0.380599, 0.380599, 0.061873, 0.113218, 0.113218, 0.113218, 0.113218, 0.113218, 0.113218, 0.188793]"
Cc1ccc[nH+]c1N1CCN(CC2(C(F)(F)F)CC2)CC1,"[-0.370953, 0.068042, -0.045291, -0.133506, 0.111126, -0.191609, 0.272256, -0.252534, -0.04254, -0.055008, -0.208194, -0.054273, -0.075294, 0.735442, -0.255875, -0.255875, -0.255875, -0.22406, -0.22406, -0.055008, -0.04254, 0.138396, 0.138396, 0.138396, 0.156555, 0.154969, 0.164095, 0.382543, 0.083119, 0.083119, 0.072816, 0.072816, 0.075725, 0.075725, 0.126771, 0.126771, 0.126771, 0.126771, 0.072816, 0.072816, 0.083119, 0.083119]"
S(=O)(=O)(N=C(N(C)C)N(C)C)c1ccc(C)cc1,"[1.243183, -0.68607, -0.686648, -0.677604, 0.493623, -0.17934, -0.217599, -0.213984, -0.069266, -0.228683, -0.216494, -0.130785, -0.071054, -0.153902, 0.192978, -0.385158, -0.151497, -0.069739, 0.10835, 0.090326, 0.118262, 0.114651, 0.111748, 0.093349, 0.116645, 0.111508, 0.109946, 0.118397, 0.113614, 0.107839, 0.129294, 0.129408, 0.130549, 0.126536, 0.125582, 0.12987, 0.122164]"
N=c1nc(N)nc(N)n1-c1ccc(S(=O)(=O)[O-])cc1,"[-0.900655, 0.621253, -0.761389, 0.672014, -0.673551, -0.713858, 0.616948, -0.661645, -0.275131, 0.201395, -0.157089, -0.068114, -0.111539, 1.300226, -0.775478, -0.775478, -0.789301, -0.068114, -0.157089, 0.340221, 0.394103, 0.394103, 0.395767, 0.395767, 0.148965, 0.129351, 0.129351, 0.148965]"
O1N(C(C)(C)C)[C@@H]2c3nc4c(n3C[C@H]1C2)cccc4,"[-0.281438, -0.164817, 0.319671, -0.410678, -0.410678, -0.410678, 0.014475, 0.27725, -0.599472, 0.159987, 0.091849, -0.079526, -0.089137, 0.173975, -0.250285, -0.181773, -0.10626, -0.114981, -0.171833, 0.119551, 0.119551, 0.119551, 0.119551, 0.119551, 0.119551, 0.119551, 0.119551, 0.119551, 0.127648, 0.106047, 0.106047, 0.094917, 0.126599, 0.126599, 0.128553, 0.109637, 0.107572, 0.124771]"
FC(F)(F)c1c(Br)cncc1Br,"[-0.242047, 0.77319, -0.242047, -0.242047, -0.161008, 0.078673, -0.057163, 0.057127, -0.304391, 0.057127, 0.078673, -0.058756, 0.131334, 0.131334]"
Cn1cnc(S(=O)(=O)Oc2cccc3c2OC(C)(C)C3)c1Cl,"[-0.247478, 0.046826, 0.126016, -0.432949, -0.141605, 1.236805, -0.591743, -0.591743, -0.354896, 0.14966, -0.189884, -0.114766, -0.138888, 0.024997, 0.113315, -0.280082, 0.401553, -0.425961, -0.425961, -0.251533, 0.154982, -0.010774, 0.140561, 0.140561, 0.140561, 0.168135, 0.143108, 0.10825, 0.119814, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.125044, 0.11643, 0.11643]"
S(C1CCCC1)Cc1c(OC)ccc(NC(=[NH2+])CC)c1,"[-0.255552, 0.05208, -0.158686, -0.115754, -0.115364, -0.151453, -0.155271, 0.015006, 0.208841, -0.199175, -0.139347, -0.21621, -0.156472, 0.185997, -0.381744, 0.536392, -0.633873, -0.201707, -0.309135, -0.217019, 0.073365, 0.077087, 0.073398, 0.067215, 0.064243, 0.066288, 0.068914, 0.081896, 0.077863, 0.125815, 0.116943, 0.114713, 0.10657, 0.106124, 0.130453, 0.135764, 0.38092, 0.413635, 0.406304, 0.132488, 0.111915, 0.122031, 0.104864, 0.111851, 0.137787]"
O=C(NO)[C@@H]1[C@](C(=O)N)(Cc2ccc(OCC#CC)cc2)C1,"[-0.648057, 0.549097, -0.231031, -0.452975, -0.191675, 0.013209, 0.620879, -0.712523, -0.68456, -0.208548, 0.076495, -0.124703, -0.212765, 0.26043, -0.295871, 0.12976, -0.233618, -0.024849, -0.289125, -0.239434, -0.120818, -0.258247, 0.352199, 0.430097, 0.145775, 0.392236, 0.382936, 0.098819, 0.098968, 0.112964, 0.130725, 0.100493, 0.098647, 0.139626, 0.14436, 0.142866, 0.129957, 0.10832, 0.137641, 0.1323]"
O=C([O-])C1=C(O)N(c2ccc(Cl)c(F)c2)CC1,"[-0.849231, 0.738322, -0.857948, -0.334343, 0.377434, -0.518993, -0.221104, 0.212764, -0.199633, -0.120777, 0.002139, -0.121166, 0.255504, -0.144804, -0.325264, 0.002406, -0.120793, 0.457263, 0.134823, 0.145026, 0.166851, 0.077984, 0.077984, 0.082777, 0.082777]"
O=C([O-])c1nc2n(n1)-c1ccccc1S(=O)(=O)N2,"[-0.781633, 0.671365, -0.795352, 0.216402, -0.589177, 0.492637, 0.026397, -0.382145, 0.185313, -0.15404, -0.035694, -0.092779, -0.059955, -0.21017, 1.244295, -0.597464, -0.597464, -0.529974, 0.138333, 0.135367, 0.134255, 0.146674, 0.434809]"
NS(=O)(=O)c1cnn(-c2ccccn2)c1Cl,"[-0.810253, 1.310955, -0.677053, -0.677053, -0.304282, 0.040921, -0.32822, 0.074946, 0.298778, -0.205804, -0.007681, -0.138268, 0.128123, -0.441279, 0.184117, -0.006934, 0.422783, 0.422783, 0.177534, 0.156532, 0.136444, 0.137129, 0.105783]"
P([O-])([O-])(=O)c1c2c(ccc1)C[NH2+]C(C([O-])=O)C2,"[1.270666, -0.903979, -0.902117, -0.924757, -0.151226, 0.07775, -0.047891, -0.211789, -0.135409, -0.062676, -0.016335, -0.187869, 0.008376, 0.602465, -0.73265, -0.629774, -0.223554, 0.039342, 0.049568, 0.097389, 0.041705, 0.054318, 0.264579, 0.294971, 0.063466, 0.152326, 0.113102]"
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]"
O=C(OCc1ccccc1)N1N[C@@H](C[NH3+])[C@H](O)[C@H](O)[C@H]1C,"[-0.685304, 0.677562, -0.279916, 0.036678, 0.060376, -0.150093, -0.090715, -0.10988, -0.090203, -0.15441, -0.128025, -0.367144, 0.035426, 0.004263, -0.424276, 0.140474, -0.621197, 0.128082, -0.610724, 0.092427, -0.383282, 0.086162, 0.097511, 0.110127, 0.106526, 0.106895, 0.105363, 0.114032, 0.278679, 0.098905, 0.106303, 0.09992, 0.4037, 0.398203, 0.384511, 0.057611, 0.424699, 0.064105, 0.442221, 0.069272, 0.120249, 0.121864, 0.123025]"
O=c1n(Cc2nccn2CC(F)(F)F)nc2c(Cl)cccn12,"[-0.622781, 0.543812, -0.019608, -0.121517, 0.258059, -0.530572, -0.030561, -0.110855, 0.010542, -0.264619, 0.776209, -0.249498, -0.252409, -0.256873, -0.392899, 0.23527, 0.050357, -0.07142, -0.096734, -0.149936, 0.040709, -0.107578, 0.142522, 0.142522, 0.130698, 0.161001, 0.162406, 0.162406, 0.162621, 0.153663, 0.145061]"
O=C([O-])c1ncc(Br)cc1C(F)(F)F,"[-0.798681, 0.651087, -0.766285, 0.131452, -0.359376, 0.075553, 0.072048, -0.097471, -0.068855, -0.166251, 0.780551, -0.248448, -0.248448, -0.248448, 0.126428, 0.165143]"
CN(c1ncccc1F)C(CCO)c1ccccc1,"[-0.219483, -0.225939, 0.207771, -0.404997, 0.075048, -0.130305, -0.165926, 0.175137, -0.138537, 0.081732, -0.235763, 0.14226, -0.647683, 0.04482, -0.142111, -0.091757, -0.110591, -0.097726, -0.13253, 0.115625, 0.112806, 0.076276, 0.094964, 0.129569, 0.161477, 0.05995, 0.097424, 0.090843, 0.040108, 0.068349, 0.4353, 0.104356, 0.106005, 0.106531, 0.105359, 0.111635]"
CN1C(=O)C(=C2C=C(O)NN2)C(=O)c2ccccc21,"[-0.21298, -0.104768, 0.492083, -0.665888, -0.362099, 0.286344, -0.438017, 0.481898, -0.503933, -0.265906, -0.194304, 0.402247, -0.645237, -0.132535, -0.080467, -0.132832, -0.061125, -0.206557, 0.168472, 0.114631, 0.114631, 0.114631, 0.177298, 0.492817, 0.384155, 0.33287, 0.100798, 0.108812, 0.112737, 0.122222]"
O(c1c(C(O)C#Cc2c(N)nc(N)nc2C)cc(OC)cc1)C,"[-0.239422, 0.193075, -0.052457, 0.287054, -0.633228, -0.195836, -0.0889, -0.194634, 0.486159, -0.635908, -0.6791, 0.63801, -0.693712, -0.659072, 0.372865, -0.401022, -0.234996, 0.240821, -0.258658, -0.131881, -0.216703, -0.208579, -0.12881, 0.058087, 0.440461, 0.357881, 0.383275, 0.395475, 0.381992, 0.137899, 0.13719, 0.128831, 0.124994, 0.101719, 0.112603, 0.100815, 0.12823, 0.130928, 0.112263, 0.100778, 0.101514]"
CC[NH+]1CCCC1Cn1c(N)nc2cc(F)ccc12,"[-0.356675, -0.017876, 0.015748, -0.042507, -0.136612, -0.185094, 0.106225, -0.107141, -0.1249, 0.528248, -0.684986, -0.700469, 0.195952, -0.323815, 0.285112, -0.176173, -0.256939, -0.152142, 0.057091, 0.121185, 0.121185, 0.121185, 0.116888, 0.116888, 0.329548, 0.111254, 0.111254, 0.09327, 0.09327, 0.097237, 0.097237, 0.096125, 0.124022, 0.124022, 0.38506, 0.38506, 0.157823, 0.139718, 0.134728]"
COC(=O)c1ccoc1C[NH2+]C(C)(C)c1ccccc1OC,"[-0.128407, -0.239636, 0.625635, -0.608883, -0.209053, -0.212605, 0.031653, -0.144682, 0.235904, -0.08022, -0.266698, 0.345336, -0.434001, -0.434001, -0.106715, -0.135231, -0.130324, -0.070979, -0.234677, 0.228916, -0.187891, -0.136494, 0.112173, 0.112173, 0.112173, 0.169559, 0.146939, 0.151101, 0.151101, 0.349226, 0.349226, 0.139378, 0.139378, 0.139378, 0.139378, 0.139378, 0.139378, 0.130621, 0.108054, 0.113197, 0.129366, 0.107291, 0.107291, 0.107291]"
CC1(Cl)CCN(C(=O)OCc2ccccc2)CC1,"[-0.416087, 0.313199, -0.273251, -0.228595, -0.010849, -0.207704, 0.687291, -0.705785, -0.308681, 0.031801, 0.065499, -0.145625, -0.095214, -0.101231, -0.095214, -0.145625, -0.010849, -0.228595, 0.129369, 0.129369, 0.129369, 0.111281, 0.111281, 0.080187, 0.080187, 0.083959, 0.083959, 0.114376, 0.108226, 0.108409, 0.108226, 0.114376, 0.080187, 0.080187, 0.111281, 0.111281]"
COc1cc(C)cc2c(C3(C[NH3+])CCCCC3)cn(C)c12,"[-0.134756, -0.207536, 0.194678, -0.341228, 0.158069, -0.366273, -0.262951, -0.01798, -0.101125, 0.102677, -0.012594, -0.428342, -0.187843, -0.113328, -0.126888, -0.116055, -0.189626, -0.114478, 0.044832, -0.216311, -0.02067, 0.104862, 0.104862, 0.104862, 0.128112, 0.115249, 0.115249, 0.115249, 0.112185, 0.091813, 0.091813, 0.389979, 0.389979, 0.389979, 0.082723, 0.082723, 0.066559, 0.066559, 0.066696, 0.066696, 0.066559, 0.066559, 0.082723, 0.082723, 0.134379, 0.112881, 0.112881, 0.112881]"
COc1ccc(OC)c(C2(C(=O)[O-])CC(=O)N(C)C2)c1,"[-0.12867, -0.264772, 0.240785, -0.217984, -0.208878, 0.178372, -0.189949, -0.133305, -0.012881, 0.001812, 0.695622, -0.802416, -0.808827, -0.314244, 0.553773, -0.699215, -0.131229, -0.20488, -0.065016, -0.253389, 0.103727, 0.103727, 0.103727, 0.127967, 0.130998, 0.103683, 0.103683, 0.103683, 0.130722, 0.130722, 0.112224, 0.112224, 0.112224, 0.081038, 0.081038, 0.123901]"
CNC(=O)C1CN(C(=O)c2cncs2)CC[NH+]1C(C)C,"[-0.156538, -0.32997, 0.516412, -0.642891, -0.049027, -0.075486, -0.142759, 0.514658, -0.618925, -0.163934, 0.035451, -0.37508, 0.029804, 0.124916, -0.070323, -0.065548, -0.06183, 0.209697, -0.398, -0.398, 0.108037, 0.108037, 0.108037, 0.35628, 0.152817, 0.120279, 0.120279, 0.157567, 0.179387, 0.119414, 0.119414, 0.135072, 0.135072, 0.315659, 0.102557, 0.129911, 0.129911, 0.129911, 0.129911, 0.129911, 0.129911]"
O=C(OCc1nc(N=[N+]=[N-])n(C)c1COC(=O)NC)NC,"[-0.675645, 0.715894, -0.358988, 0.036543, 0.09658, -0.592791, 0.374559, -0.325583, 0.425451, -0.184884, -0.003915, -0.223553, 0.015649, 0.024361, -0.339595, 0.733264, -0.708569, -0.416231, -0.148173, -0.405351, -0.148548, 0.106203, 0.08779, 0.13121, 0.132573, 0.12796, 0.090951, 0.091737, 0.363531, 0.092535, 0.103697, 0.110215, 0.364898, 0.104764, 0.108555, 0.092908]"
O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1,"[-0.700241, 0.605446, -0.468407, 0.229296, 0.022261, -0.126508, -0.062087, -0.090577, -0.072388, -0.097554, 0.512022, -0.5315, -0.244185, 0.250653, -0.262707, 0.042811, -0.381977, 0.057663, 0.142228, -0.153551, -0.081849, -0.088381, -0.081849, -0.153551, 0.375965, 0.087093, 0.144978, 0.121008, 0.119038, 0.124553, 0.15148, 0.136885, 0.113524, 0.11, 0.113524, 0.136885]"
CCC(C)n1c(-c2ccccc2)cc(C)c(C[NH3+])c1=O,"[-0.32155, -0.136665, 0.165408, -0.386381, -0.130685, 0.194504, 0.025958, -0.126527, -0.089963, -0.097576, -0.089963, -0.126527, -0.312622, 0.207752, -0.380386, -0.187137, 0.035582, -0.439832, 0.456813, -0.651893, 0.10484, 0.10484, 0.10484, 0.079113, 0.079113, 0.065126, 0.118117, 0.118117, 0.118117, 0.117675, 0.110036, 0.110006, 0.110036, 0.117675, 0.143129, 0.135057, 0.135057, 0.135057, 0.10828, 0.10828, 0.389726, 0.389726, 0.389726]"
CC1CN(C(=O)c2nn(C)cc2I)CC(C)O1,"[-0.396433, 0.225276, -0.10774, -0.123474, 0.495798, -0.664387, 0.016657, -0.385556, 0.257819, -0.261966, -0.106116, -0.104937, -0.021332, -0.10774, 0.225276, -0.396433, -0.37763, 0.124707, 0.124707, 0.124707, 0.032717, 0.107385, 0.107385, 0.136263, 0.136263, 0.136263, 0.180907, 0.107385, 0.107385, 0.032717, 0.124707, 0.124707, 0.124707]"
N#Cc1c[nH]c2nc(SCc3ccccc3)ncc12,"[-0.546346, 0.348555, -0.097919, 0.040439, -0.265503, 0.356792, -0.458301, 0.36006, -0.105101, -0.178074, 0.107704, -0.146482, -0.09839, -0.101514, -0.09839, -0.146482, -0.474121, 0.147567, -0.118094, 0.177001, 0.395322, 0.11377, 0.11377, 0.113576, 0.108789, 0.107817, 0.108789, 0.113576, 0.121189]"
O1c2c(c(C)c(N)c(C)c2C)CC1(C[NH2+]CCc1ccccc1)C,"[-0.318124, 0.112652, -0.069587, 0.003432, -0.347648, 0.132111, -0.719045, -0.02189, -0.345816, -0.011297, -0.340476, -0.247377, 0.333835, -0.115491, -0.168428, 0.001368, -0.204815, 0.105514, -0.164449, -0.094086, -0.113593, -0.095139, -0.161942, -0.442783, 0.114955, 0.123594, 0.118529, 0.336122, 0.330052, 0.116926, 0.113149, 0.119256, 0.116392, 0.115456, 0.111969, 0.113597, 0.121472, 0.127326, 0.123239, 0.349002, 0.349721, 0.111026, 0.107451, 0.104917, 0.108791, 0.112941, 0.106659, 0.107165, 0.107431, 0.113133, 0.143431, 0.138171, 0.131203]"
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]"
CC1COC(CO)CN1C(=O)C1(Cc2ccccc2)CC1,"[-0.389417, 0.126653, 0.017217, -0.358305, 0.156024, 0.078517, -0.640582, -0.098033, -0.182394, 0.493127, -0.661926, 0.037481, -0.205199, 0.112417, -0.159723, -0.098895, -0.117165, -0.098895, -0.159723, -0.240621, -0.240621, 0.121473, 0.121473, 0.121473, 0.07414, 0.077872, 0.077872, 0.045045, 0.063786, 0.063786, 0.446526, 0.099737, 0.099737, 0.099075, 0.099075, 0.107984, 0.10564, 0.105062, 0.10564, 0.107984, 0.121671, 0.121671, 0.121671, 0.121671]"
C[NH+](C)CC(C(=O)c1cccc(Cl)c1)=[N+]1CCOCC1,"[-0.259249, 0.099747, -0.259249, -0.161423, 0.161279, 0.346879, -0.386389, -0.02973, -0.097437, -0.055076, -0.10727, 0.157247, -0.122852, -0.138732, 0.122539, -0.126961, 0.051429, -0.337577, 0.051429, -0.126961, 0.158283, 0.158283, 0.158283, 0.31717, 0.158283, 0.158283, 0.158283, 0.190396, 0.190396, 0.136489, 0.131319, 0.150702, 0.150468, 0.159353, 0.159353, 0.091077, 0.091077, 0.091077, 0.091077, 0.159353, 0.159353]"
O=C1C(n2cc(-c3ccccc3)sc2=O)CCN1CC(F)(F)F,"[-0.631085, 0.489441, 0.025535, -0.108668, -0.084398, -0.051047, 0.075402, -0.137356, -0.089679, -0.101195, -0.089679, -0.137356, -0.046707, 0.421856, -0.534265, -0.189875, -0.023935, -0.130549, -0.238884, 0.772997, -0.253778, -0.253778, -0.253778, 0.140768, 0.168469, 0.110213, 0.108395, 0.106545, 0.108395, 0.110213, 0.110661, 0.110661, 0.084251, 0.084251, 0.163982, 0.163982]"
CC1OC(O)C(C(=O)NCCCCC[NH3+])C(O)C1O,"[-0.390485, 0.201538, -0.410308, 0.423025, -0.660274, -0.301092, 0.582611, -0.691736, -0.399211, 0.037882, -0.149278, -0.131099, -0.169277, 0.050454, -0.455178, 0.18062, -0.584697, 0.109622, -0.619767, 0.12155, 0.12155, 0.12155, 0.05037, 0.035872, 0.45668, 0.152475, 0.312679, 0.066098, 0.066098, 0.082766, 0.082766, 0.075372, 0.075372, 0.091106, 0.091106, 0.088974, 0.088974, 0.399113, 0.399113, 0.399113, 0.068678, 0.437901, 0.067932, 0.423441]"
Cn1c(-c2nc(C3CCOC3)no2)cc2ccc(Cl)cc12,"[-0.226692, 0.019089, 0.012758, 0.368597, -0.539903, 0.348569, -0.054923, -0.17519, 0.087015, -0.364309, 0.057867, -0.341215, -0.068862, -0.229072, 0.004427, -0.097806, -0.192207, 0.171132, -0.146215, -0.265432, 0.139664, 0.125176, 0.125176, 0.125176, 0.105007, 0.09921, 0.09921, 0.05619, 0.05619, 0.064286, 0.064286, 0.155811, 0.130821, 0.131217, 0.154952]"
Cc1cc(C(F)(F)F)c(C#N)c(S(C)(=O)=O)n1,"[-0.425089, 0.386913, -0.163545, -0.068896, 0.755275, -0.237627, -0.237627, -0.237627, 0.008548, 0.277579, -0.418096, 0.058773, 1.195894, -0.561211, -0.657833, -0.657833, -0.334278, 0.15121, 0.15121, 0.15121, 0.182617, 0.226813, 0.226813, 0.226813]"
CCOc1ccc(CCNS(=O)(=O)c2ccccc2)s1,"[-0.365092, 0.132249, -0.25075, 0.188951, -0.305335, -0.162725, 0.020762, -0.166045, 0.041501, -0.552989, 1.188202, -0.654154, -0.654154, -0.126659, -0.078409, -0.084255, -0.061999, -0.084255, -0.078409, -0.048854, 0.118466, 0.118466, 0.118466, 0.068164, 0.068164, 0.144366, 0.133776, 0.108315, 0.108315, 0.06569, 0.06569, 0.364054, 0.126725, 0.123562, 0.119916, 0.123562, 0.126725]"
CC1(C)CC(NC(=O)c2cccnc2SC(F)F)CC(C)(C)[NH2+]1,"[-0.431574, 0.36662, -0.431574, -0.278093, 0.192062, -0.41579, 0.555832, -0.646014, -0.127941, -0.037152, -0.154021, 0.116082, -0.365088, 0.215209, -0.155342, 0.409871, -0.202227, -0.202227, -0.278093, 0.36662, -0.431574, -0.431574, -0.340147, 0.136015, 0.136015, 0.136015, 0.136015, 0.136015, 0.136015, 0.116604, 0.116604, 0.070296, 0.350394, 0.13983, 0.134547, 0.1062, 0.080019, 0.116604, 0.116604, 0.136015, 0.136015, 0.136015, 0.136015, 0.136015, 0.136015, 0.36313, 0.36313]"
COc1ccc(S(=O)(=O)c2csc3c(=O)[nH]cnc23)cc1,"[-0.137868, -0.218092, 0.298482, -0.216272, -0.046032, -0.160875, 1.113404, -0.664801, -0.664801, -0.189993, -0.127472, 0.218252, -0.231007, 0.580342, -0.670669, -0.346648, 0.289878, -0.471311, 0.255181, -0.046032, -0.216272, 0.112738, 0.112738, 0.112738, 0.150031, 0.136022, 0.193223, 0.410227, 0.13884, 0.136022, 0.150031]"
CN(CC1CCCCC1)C(=O)C1C=c2ccsc2=N1,"[-0.235748, -0.093858, -0.068474, 0.010736, -0.154879, -0.117959, -0.120303, -0.117959, -0.154879, 0.488335, -0.662817, 0.034102, -0.139311, 0.031061, -0.15408, -0.123008, 0.017514, 0.202127, -0.498207, 0.120194, 0.120194, 0.120194, 0.083084, 0.083084, 0.051475, 0.071508, 0.071508, 0.065152, 0.065152, 0.060569, 0.060569, 0.065152, 0.065152, 0.071508, 0.071508, 0.130552, 0.155791, 0.149829, 0.175431]"
NC(=O)C1CC(=O)N(C2CC2)C1c1ccc(F)c(F)c1,"[-0.696691, 0.642449, -0.710362, -0.138028, -0.289004, 0.552678, -0.67535, -0.192228, 0.106821, -0.250881, -0.250881, 0.070291, 0.053938, -0.117346, -0.19455, 0.172962, -0.141201, 0.183608, -0.141303, -0.25203, 0.394348, 0.394348, 0.118193, 0.139979, 0.139979, 0.086792, 0.122203, 0.122203, 0.122203, 0.122203, 0.067053, 0.120451, 0.154255, 0.162898]"
O=C(Nc1nc(-c2ccco2)cs1)C(c1ccccc1)n1cccc1,"[-0.550909, 0.545587, -0.403113, 0.34411, -0.498824, 0.160603, 0.155479, -0.226716, -0.201444, 0.02689, -0.180498, -0.277609, 0.071568, -0.063086, 0.058946, -0.140755, -0.087858, -0.100727, -0.087858, -0.140755, 0.022669, -0.110284, -0.236181, -0.236181, -0.110284, 0.39179, 0.160066, 0.151399, 0.129704, 0.18769, 0.15113, 0.115967, 0.109998, 0.111465, 0.109998, 0.115967, 0.131279, 0.13475, 0.13475, 0.131279]"
Cc1ccc2nc(N=C(N)NC(=O)Cc3ccccc3)nc(C)c2c1,"[-0.376031, 0.151466, -0.118891, -0.169227, 0.25194, -0.621534, 0.581706, -0.742427, 0.671926, -0.640296, -0.480857, 0.637262, -0.584444, -0.330926, 0.117806, -0.164443, -0.09186, -0.107976, -0.09186, -0.164443, -0.476513, 0.360913, -0.421261, -0.093357, -0.178943, 0.121338, 0.121338, 0.121338, 0.122254, 0.119063, 0.355731, 0.355731, 0.370588, 0.149186, 0.149186, 0.114815, 0.106667, 0.105569, 0.106667, 0.114815, 0.143024, 0.143024, 0.143024, 0.118913]"
O=C(N1CCCn2ncnc21)C1(c2ccccc2)CCOCC1,"[-0.575877, 0.511309, -0.213011, -0.024282, -0.169427, -0.040409, 0.078465, -0.421224, 0.180951, -0.566814, 0.389347, -9.3e-05, 0.044968, -0.144078, -0.085774, -0.104452, -0.085774, -0.144078, -0.216742, 0.07582, -0.359264, 0.07582, -0.216742, 0.095523, 0.095523, 0.114516, 0.114516, 0.10419, 0.10419, 0.144417, 0.115136, 0.10843, 0.108647, 0.10843, 0.115136, 0.103973, 0.103973, 0.066705, 0.066705, 0.066705, 0.066705, 0.103973, 0.103973]"
CN(Cc1ccncn1)C(=O)C1(c2ccccc2F)CC1(C)C,"[-0.220629, -0.136353, -0.108769, 0.288968, -0.2313, 0.164801, -0.458812, 0.269262, -0.369992, 0.496126, -0.631167, -0.064467, -0.0414, -0.123926, -0.118109, -0.072668, -0.234688, 0.253422, -0.149624, -0.309312, 0.23089, -0.378221, -0.378221, 0.109743, 0.109743, 0.109743, 0.115023, 0.115023, 0.152961, 0.10688, 0.095046, 0.11886, 0.110272, 0.113944, 0.146677, 0.129697, 0.129697, 0.110147, 0.110147, 0.110147, 0.110147, 0.110147, 0.110147]"
N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CC1(CC[NH2+]CC1)CC2,"[-0.557167, 0.349606, -0.185281, 0.454496, -0.651998, -0.551248, 0.280935, -0.052555, 0.031184, 0.165006, -0.206159, -0.244579, 0.20333, 0.059543, -0.633708, -0.194637, -0.2121, 0.138237, -0.215415, -0.000668, -0.19306, -0.000668, -0.215415, -0.180316, -0.198065, 0.380114, 0.380114, 0.161808, 0.160799, 0.079046, 0.079046, 0.445389, 0.090694, 0.090694, 0.100202, 0.100202, 0.103431, 0.103431, 0.371007, 0.371007, 0.103431, 0.103431, 0.100202, 0.100202, 0.086832, 0.086832, 0.106392, 0.106392]"
Cc1c(Br)cccc1CS(=O)c1nc(C2CC2)n[nH]1,"[-0.373514, 0.077225, 0.053899, -0.133048, -0.13884, -0.081694, -0.143868, 0.062856, -0.299636, 0.590136, -0.664292, 0.1887, -0.524112, 0.34676, -0.089435, -0.212737, -0.212737, -0.372936, -0.105749, 0.127057, 0.127057, 0.127057, 0.131315, 0.121907, 0.118838, 0.158261, 0.158261, 0.114867, 0.118013, 0.118013, 0.118013, 0.118013, 0.376349]"
Cc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(N)c1C#N,"[-0.395997, 0.286133, -0.486341, 0.018522, -0.091138, 0.130485, -0.459586, 0.112217, 0.150814, -0.175937, -0.07583, -0.115832, -0.07583, -0.175937, 0.10179, -0.10558, -0.130185, -0.099344, -0.179127, 0.372439, -0.625876, -0.29742, 0.39292, -0.613541, 0.142146, 0.142146, 0.142146, 0.125269, 0.125269, 0.11726, 0.113055, 0.109841, 0.113055, 0.11726, 0.074338, 0.074338, 0.078469, 0.078469, 0.098974, 0.098974, 0.393587, 0.393587]"
Cc1ccc(Cl)c(OC(=O)CNC(=O)CC(C)(C)C)c1,"[-0.374145, 0.180016, -0.154628, -0.135953, 0.034991, -0.09998, 0.199547, -0.290109, 0.637994, -0.545007, -0.144048, -0.40452, 0.620495, -0.674298, -0.331132, 0.292712, -0.388079, -0.388079, -0.388079, -0.243786, 0.12246, 0.12246, 0.12246, 0.124332, 0.138018, 0.136937, 0.136937, 0.328215, 0.128514, 0.128514, 0.106005, 0.106005, 0.106005, 0.106005, 0.106005, 0.106005, 0.106005, 0.106005, 0.106005, 0.153193]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OC(=O)O[C@@H]1CO2)N,"[1.408732, -0.631503, -0.631503, -0.342423, -0.050809, 0.360778, -0.396183, 0.565677, -0.47621, -0.47621, -0.374679, 0.042816, 0.109747, -0.323232, 0.794554, -0.650436, -0.322421, 0.124839, -0.010006, -0.330779, -0.832627, 0.12548, 0.12548, 0.142048, 0.142048, 0.142048, 0.142048, 0.142048, 0.142048, 0.110268, 0.120721, 0.110735, 0.107237, 0.107237, 0.391215, 0.391215]"
C[NH2+]C(c1ccc(F)cc1F)C(F)(F)C(F)(F)F,"[-0.214767, -0.15576, -0.02876, -0.131245, -0.073756, -0.239866, 0.349672, -0.153462, -0.353879, 0.296802, -0.141589, 0.307725, -0.168683, -0.168683, 0.644193, -0.209035, -0.209035, -0.209035, 0.152284, 0.152284, 0.152284, 0.367961, 0.367961, 0.149702, 0.149813, 0.163888, 0.202989]"
C[NH+](C)C(Cn1ccnc1-c1ccccn1)c1ccccn1,"[-0.24063, 0.051807, -0.24063, 0.02131, -0.107782, 0.0216, -0.11556, -0.029176, -0.536282, 0.209912, 0.167692, -0.15479, -0.025324, -0.138617, 0.108387, -0.405082, 0.183514, -0.167639, -0.019399, -0.128163, 0.110558, -0.423853, 0.147603, 0.147603, 0.147603, 0.345385, 0.147603, 0.147603, 0.147603, 0.109221, 0.12457, 0.12457, 0.167392, 0.128083, 0.132584, 0.125393, 0.128109, 0.098519, 0.141095, 0.125226, 0.127702, 0.094681]"
Fc1ccc(-n2nnc(C3=C[C@@](O)(C([O-])=O)C[C@@H](O)[C@@H]3O)c2)cc1,"[-0.166777, 0.301624, -0.214562, -0.133891, 0.113943, 0.148128, -0.194522, -0.337219, 0.13197, 0.002573, -0.218143, 0.237199, -0.62998, 0.646102, -0.789767, -0.782488, -0.274204, 0.1993, -0.64316, 0.159806, -0.580257, -0.121151, -0.128615, -0.21118, 0.159765, 0.150851, 0.126524, 0.403163, 0.096575, 0.113347, 0.049812, 0.455578, 0.054571, 0.413914, 0.16825, 0.13291, 0.160012]"
Cc1cc(C(C#N)c2ccc(F)cc2)n2ncnc2n1,"[-0.420312, 0.406328, -0.293312, 0.214808, -0.112147, 0.339998, -0.484432, 0.050783, -0.106641, -0.220866, 0.302478, -0.168871, -0.220866, -0.106641, 0.070635, -0.358541, 0.219529, -0.58241, 0.448856, -0.497986, 0.147904, 0.147904, 0.147904, 0.164313, 0.181749, 0.132139, 0.153313, 0.153313, 0.132139, 0.15893]"
O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2,"[-0.638282, 0.555872, -0.011557, -0.063192, 0.014627, -0.133398, -0.099468, -0.07566, -0.161135, 0.10501, -0.122756, -0.403259, 0.321237, -0.208196, 0.166897, -0.167684, -0.087159, -0.098077, -0.122269, -0.02701, -0.057154, -0.237608, 0.117794, 0.116481, 0.122176, 0.111919, 0.116926, 0.13346, 0.132444, 0.117339, 0.117953, 0.126169, 0.184765, 0.152793]"
Cc1c(C#N)c(N)n(-c2cc(F)c(F)c(F)c2)c1C,"[-0.340846, 0.004496, -0.271195, 0.388607, -0.655693, 0.351785, -0.678062, -0.129871, 0.223894, -0.295577, 0.221889, -0.125568, 0.046309, -0.104727, 0.221889, -0.125568, -0.295577, 0.09352, -0.372458, 0.118352, 0.118352, 0.118352, 0.374814, 0.374814, 0.178275, 0.178275, 0.127173, 0.127173, 0.127173]"
Cc1ccc(-n2ncc3c(C(C)C)nnc(SCC(N)=O)c23)cc1,"[-0.380716, 0.17344, -0.143272, -0.153964, 0.105235, 0.112532, -0.311204, -0.009343, -0.067367, 0.206474, 0.067585, -0.359718, -0.359718, -0.350213, -0.251247, 0.12369, -0.03129, -0.303384, 0.686879, -0.685066, -0.707061, 0.059466, -0.153964, -0.143272, 0.123763, 0.123763, 0.123763, 0.122782, 0.136298, 0.151806, 0.061641, 0.113205, 0.113205, 0.113205, 0.113205, 0.113205, 0.113205, 0.15667, 0.15667, 0.390018, 0.390018, 0.136298, 0.122782]"
O=C(NCC1CC1)C1CCN(c2ccccc2-n2cccc2)C1=O,"[-0.701605, 0.582924, -0.415554, 0.007854, -0.024247, -0.240156, -0.240156, -0.233314, -0.144218, -0.011208, -0.18422, 0.108861, -0.154566, -0.088694, -0.081768, -0.160354, 0.093772, 0.003535, -0.09755, -0.214152, -0.214152, -0.09755, 0.545332, -0.647608, 0.355582, 0.077073, 0.077073, 0.087242, 0.113626, 0.113626, 0.113626, 0.113626, 0.145291, 0.105898, 0.105898, 0.08174, 0.08174, 0.126757, 0.118832, 0.119072, 0.134731, 0.132905, 0.135778, 0.135778, 0.132905]"
C[NH2+]C(C)c1cc(F)ccc1Sc1nccn1C,"[-0.207576, -0.187302, 0.157024, -0.400519, 0.029898, -0.275183, 0.320828, -0.161396, -0.21236, -0.091029, 0.005762, -0.079685, 0.21364, -0.488816, -0.055532, -0.129977, 0.045514, -0.232724, 0.133943, 0.133943, 0.133943, 0.372617, 0.372617, 0.109223, 0.120825, 0.120825, 0.120825, 0.17509, 0.16311, 0.130837, 0.126948, 0.148459, 0.128742, 0.128742, 0.128742]"
CC1CC(C)CN(S(=O)(=O)N2c3ccccc3CC2C(N)=O)C1,"[-0.362716, 0.064365, -0.197794, 0.067878, -0.362737, -0.040618, -0.302965, 1.170139, -0.563804, -0.569565, -0.333002, 0.145279, -0.188611, -0.092459, -0.121677, -0.136592, 0.038483, -0.192786, 0.012815, 0.620542, -0.673144, -0.693386, -0.049777, 0.11081, 0.106228, 0.107433, 0.057768, 0.083836, 0.076199, 0.062856, 0.109948, 0.098679, 0.104262, 0.069352, 0.077758, 0.129149, 0.11089, 0.106837, 0.121098, 0.110528, 0.106575, 0.10279, 0.350901, 0.393921, 0.071245, 0.093068]"
CS(=O)c1cc(C(F)(F)F)ccc1C(=O)[O-],"[-0.46315, 0.652223, -0.742594, -0.042562, -0.094996, -0.120284, 0.769625, -0.256136, -0.256136, -0.256136, -0.075416, -0.081701, -0.047716, 0.681278, -0.77118, -0.807339, 0.171503, 0.171503, 0.171503, 0.128948, 0.13844, 0.130321]"
COc1ccc(Cn2cccc2C2=NC(C)(C)CO2)cc1,"[-0.12717, -0.252107, 0.266526, -0.219468, -0.116777, 0.039236, -0.07668, 0.049858, -0.062329, -0.21285, -0.199984, -0.028204, 0.399572, -0.648182, 0.342836, -0.410525, -0.411944, -0.010996, -0.268407, -0.107313, -0.240939, 0.10574, 0.10574, 0.10574, 0.130688, 0.116861, 0.092, 0.092, 0.120997, 0.137685, 0.136079, 0.121065, 0.121065, 0.121065, 0.121065, 0.121065, 0.121065, 0.08919, 0.08919, 0.116861, 0.130688]"
CCOC(=O)c1nccnc1Oc1ccccc1Br,"[-0.363301, 0.130905, -0.296509, 0.601155, -0.59525, -0.048745, -0.284073, 0.035622, 0.116683, -0.38279, 0.388734, -0.249712, 0.197426, -0.182023, -0.073923, -0.085052, -0.122422, 0.006494, -0.085858, 0.119911, 0.119911, 0.119911, 0.073747, 0.073747, 0.119611, 0.128813, 0.158475, 0.120567, 0.120772, 0.137176]"
Cc1nc2cc(CC(C)(C)Br)ccc2n1C,"[-0.428441, 0.392216, -0.649127, 0.161685, -0.228831, 0.114388, -0.246003, 0.353108, -0.411791, -0.411791, -0.310582, -0.163827, -0.180069, 0.068454, -0.033124, -0.22225, 0.150791, 0.150791, 0.150791, 0.130123, 0.102842, 0.102842, 0.131714, 0.131714, 0.131714, 0.131714, 0.131714, 0.131714, 0.113326, 0.126083, 0.126039, 0.126039, 0.126039]"
Brc1ccc(CC2C=C3CCN=C3N2)cc1,"[-0.15812, 0.106689, -0.141124, -0.13292, 0.107624, -0.232436, 0.179001, -0.212709, 0.019743, -0.175867, 0.04358, -0.660699, 0.377709, -0.446624, -0.13292, -0.141124, 0.129154, 0.121643, 0.099109, 0.099109, 0.064145, 0.142591, 0.102436, 0.102436, 0.066125, 0.066125, 0.356529, 0.121643, 0.129154]"
Cn1c(-c2ccco2)c(-c2nc(CC(=O)[O-])cs2)c2ccccc12,"[-0.214734, -0.003762, 0.051141, 0.145557, -0.218851, -0.194727, 0.02749, -0.1533, -0.167721, 0.214524, -0.470434, 0.260214, -0.337479, 0.752813, -0.824159, -0.843967, -0.280914, 0.048642, -0.013016, -0.133862, -0.129957, -0.106349, -0.193024, 0.112492, 0.120233, 0.120233, 0.120233, 0.156797, 0.151306, 0.131303, 0.126237, 0.126237, 0.1723, 0.111097, 0.106218, 0.107009, 0.124183]"
Cn1ccc(C(C[NH3+])C2CCC[NH+]2Cc2ccccc2)c1,"[-0.238307, 0.111624, -0.1191, -0.286132, -0.024676, -0.090227, 0.00205, -0.42129, 0.118499, -0.195252, -0.130759, -0.030911, -0.038608, -0.102426, 0.068722, -0.152206, -0.090636, -0.101149, -0.090636, -0.152206, -0.172583, 0.119872, 0.119872, 0.119872, 0.126101, 0.132293, 0.121093, 0.107965, 0.107965, 0.386738, 0.386738, 0.386738, 0.099247, 0.106048, 0.106048, 0.091998, 0.091998, 0.103486, 0.103486, 0.328177, 0.134175, 0.134175, 0.128283, 0.109574, 0.110063, 0.109574, 0.128283, 0.136352]"
Brc1c([C@H](OC)c2nc[nH]c2)scc1,"[-0.100906, 0.044936, -0.098935, 0.141488, -0.299617, -0.127604, 0.098044, -0.570326, 0.147415, -0.227573, -0.111689, 0.093911, -0.17067, -0.163124, 0.07605, 0.096715, 0.096715, 0.096715, 0.126434, 0.391014, 0.140418, 0.174419, 0.146173]"
CCOC(=O)Cc1c(Cl)cncc1C(F)(F)F,"[-0.363874, 0.123457, -0.292382, 0.651926, -0.611921, -0.362511, 0.132006, 0.056555, -0.069476, 0.061665, -0.35129, 0.107787, -0.216532, 0.77769, -0.247334, -0.247334, -0.247334, 0.119051, 0.119051, 0.119051, 0.0747, 0.0747, 0.172166, 0.172166, 0.130869, 0.117148]"
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,"[-0.612855, 0.377891, 0.047673, -0.49462, 0.134001, -0.020441, -0.091289, -0.24007, 0.345972, -0.571846, -0.24007, -0.091289, -0.176426, 0.298431, -0.415679, 0.408828, -0.535257, -0.417785, 0.389161, -0.517336, -0.288092, 0.431907, 0.117485, 0.140729, 0.478759, 0.140729, 0.117485, 0.175975, 0.470827, 0.171407, 0.465795]"
NC1=Nc2nc3ccccc3n2C(C2CCCCC2)N1,"[-0.666002, 0.655781, -0.742774, 0.496158, -0.693618, 0.165504, -0.178471, -0.127736, -0.119767, -0.190154, 0.107996, -0.204519, 0.257648, -0.03953, -0.15634, -0.117281, -0.125531, -0.117281, -0.15634, -0.500706, 0.398249, 0.398249, 0.12301, 0.106081, 0.107349, 0.11727, 0.047687, 0.073168, 0.080325, 0.080325, 0.069299, 0.069299, 0.065104, 0.065104, 0.069299, 0.069299, 0.080325, 0.080325, 0.35319]"
COC(=O)C1=C(CSc2n[nH]c(=O)n2C2CC2)CCO1,"[-0.125788, -0.247704, 0.570797, -0.575485, 0.02613, 0.062306, -0.168289, -0.043918, 0.219108, -0.375472, -0.262689, 0.614297, -0.703968, -0.192822, 0.110253, -0.248025, -0.248025, -0.200156, 0.086224, -0.291154, 0.117137, 0.117137, 0.117137, 0.126233, 0.126233, 0.3919, 0.090677, 0.129822, 0.129822, 0.129822, 0.129822, 0.11256, 0.11256, 0.081759, 0.081759]"
Cc1c(N2CC[NH2+]CC2)cc(Cl)c2c1NC(=O)C(C)CO2,"[-0.36373, 0.011582, 0.116088, -0.208223, -0.063114, -0.026502, -0.192145, -0.02707, -0.063079, -0.253621, 0.064731, -0.117973, 0.100165, 0.083128, -0.381347, 0.579608, -0.662341, -0.09067, -0.344263, 0.040715, -0.253207, 0.12523, 0.117871, 0.131586, 0.103783, 0.07424, 0.112382, 0.108638, 0.37369, 0.376403, 0.108813, 0.112915, 0.075699, 0.101677, 0.143415, 0.326733, 0.122794, 0.12007, 0.114579, 0.111579, 0.099541, 0.089631]"
NC(=O)C[NH2+]C1(Cc2ccc(Br)cc2)CCCCC1,"[-0.690005, 0.651363, -0.698846, -0.164301, -0.260431, 0.273515, -0.272819, 0.115994, -0.122287, -0.143909, 0.10958, -0.153146, -0.143909, -0.122287, -0.213266, -0.115318, -0.127147, -0.115318, -0.213266, 0.396836, 0.396836, 0.166012, 0.166012, 0.351166, 0.351166, 0.118876, 0.118876, 0.122966, 0.1328, 0.1328, 0.122966, 0.102518, 0.102518, 0.069414, 0.069414, 0.070383, 0.070383, 0.069414, 0.069414, 0.102518, 0.102518]"
[NH3+]C1CC2CCC(C1)N2S(=O)(=O)CCCC(=O)[O-],"[-0.484955, 0.215024, -0.249065, 0.143894, -0.194643, -0.194786, 0.145733, -0.246262, -0.384144, 1.183315, -0.652879, -0.650002, -0.324413, -0.064462, -0.276456, 0.751976, -0.847472, -0.851413, 0.401922, 0.401922, 0.401922, 0.074989, 0.109974, 0.109974, 0.079919, 0.094962, 0.094962, 0.094962, 0.094962, 0.079919, 0.109974, 0.109974, 0.164466, 0.164466, 0.085645, 0.085645, 0.110226, 0.110226]"
O=C(NO)C(COc1ccc(-c2ccccc2)cc1)(CO)C,"[-0.585606, 0.498597, -0.228084, -0.456982, 0.002581, 0.003073, -0.239999, 0.260419, -0.22195, -0.11881, 0.027865, 0.063142, -0.15117, -0.09813, -0.115495, -0.095504, -0.150348, -0.112736, -0.236971, 0.082843, -0.622978, -0.373753, 0.34082, 0.439947, 0.07646, 0.088256, 0.136187, 0.111256, 0.109193, 0.106833, 0.105265, 0.106274, 0.108347, 0.110408, 0.130343, 0.083343, 0.055501, 0.392596, 0.118106, 0.126162, 0.124699]"
CSc1nc2nc(N)c(C#N)c(-c3ccc(C)cc3)n2n1,"[-0.349298, 0.009972, 0.313883, -0.578781, 0.469641, -0.558513, 0.486572, -0.622835, -0.222704, 0.34457, -0.502394, 0.208179, -0.006842, -0.116567, -0.152242, 0.174292, -0.378392, -0.152242, -0.116567, 0.072391, -0.438911, 0.152365, 0.152365, 0.152365, 0.398087, 0.398087, 0.126787, 0.121283, 0.12246, 0.12246, 0.12246, 0.121283, 0.126787]"
s1c(=O)n(C)c(C)c1-c1nc(NCc2cnccc2)ncc1,"[-0.027367, 0.441047, -0.601357, -0.069495, -0.208679, 0.211223, -0.390203, -0.18188, 0.321651, -0.531413, 0.552056, -0.408342, -0.006328, 0.039757, 0.054538, -0.427827, 0.100953, -0.137904, -0.083652, -0.525577, 0.177993, -0.291412, 0.130996, 0.126142, 0.128248, 0.143252, 0.142318, 0.139181, 0.334612, 0.07719, 0.072512, 0.104041, 0.093181, 0.129642, 0.132912, 0.100283, 0.137711]"
O(c1ccc(N2C=C(c3ccccc3)[C@H]3c4nncn4C=N[C@H]23)cc1)C,"[-0.261625, 0.241911, -0.213189, -0.165634, 0.155553, -0.17737, -0.068044, -0.045564, 0.076983, -0.146165, -0.098132, -0.112434, -0.098132, -0.146165, -0.136873, 0.293414, -0.323246, -0.365443, 0.127527, -0.072726, 0.223134, -0.42664, 0.203668, -0.165634, -0.213189, -0.125831, 0.129207, 0.122939, 0.143813, 0.101401, 0.108229, 0.107026, 0.108229, 0.101401, 0.130495, 0.18576, 0.159181, 0.078067, 0.122939, 0.129207, 0.103984, 0.103984, 0.103984]"
Cc1cc(NC(=O)C2CCCCC2C(=O)[O-])n(C2CCCC2)n1,"[-0.383662, 0.268683, -0.42462, 0.285834, -0.441562, 0.574507, -0.570388, -0.11683, -0.134272, -0.117737, -0.121562, -0.132793, -0.119302, 0.706665, -0.839744, -0.821471, 0.02809, 0.121837, -0.17243, -0.114972, -0.114972, -0.17243, -0.47671, 0.129142, 0.129142, 0.129142, 0.16007, 0.334814, 0.094497, 0.076084, 0.076084, 0.071485, 0.071485, 0.066143, 0.066143, 0.062464, 0.062464, 0.091821, 0.074254, 0.081305, 0.081305, 0.067346, 0.067346, 0.067346, 0.067346, 0.081305, 0.081305]"
Nc1ccccc1C(O)CSc1cccc(Br)c1,"[-0.714324, 0.2591, -0.232986, -0.082631, -0.157543, -0.130515, -0.095234, 0.249749, -0.61572, -0.219911, -0.158371, 0.092873, -0.139404, -0.060569, -0.142915, 0.123828, -0.138971, -0.182154, 0.335593, 0.335593, 0.12765, 0.103887, 0.103236, 0.114936, 0.045462, 0.427797, 0.116875, 0.116875, 0.12833, 0.121596, 0.133192, 0.134673]"
N#CN/C(=N/C(c1ccccc1)(C)C)Nc1ccncc1,"[-0.633462, 0.508162, -0.416892, 0.548494, -0.52429, 0.334825, 0.026259, -0.146358, -0.099838, -0.111169, -0.099838, -0.146358, -0.405722, -0.405722, -0.458812, 0.307667, -0.265462, 0.126019, -0.502042, 0.126019, -0.265462, 0.399736, 0.108233, 0.10576, 0.103124, 0.10576, 0.108233, 0.122144, 0.122144, 0.122144, 0.122144, 0.122144, 0.122144, 0.370088, 0.143207, 0.091886, 0.091886, 0.143207]"
Cn1nccc1C(=O)N1CCCC1(c1ccccc1)C(F)(F)F,"[-0.257623, 0.221246, -0.41336, 0.006331, -0.245963, -0.020838, 0.477639, -0.611189, -0.18261, -0.016391, -0.122408, -0.182091, 0.031568, 0.038502, -0.134276, -0.088368, -0.097728, -0.088368, -0.134276, 0.715391, -0.242758, -0.242758, -0.242758, 0.135631, 0.135631, 0.135631, 0.137197, 0.168423, 0.084791, 0.084791, 0.095353, 0.095353, 0.109414, 0.109414, 0.103273, 0.112412, 0.110086, 0.112412, 0.103273]"
COC(=O)c1ccc(C2NC(=O)C3C=NC=CN23)cc1,"[-0.126309, -0.246846, 0.599985, -0.61701, -0.080729, -0.079787, -0.134242, 0.049155, 0.212386, -0.432723, 0.569288, -0.665377, -0.039072, 0.121414, -0.376868, -0.080145, -0.02335, -0.169156, -0.134242, -0.079787, 0.113598, 0.113598, 0.113598, 0.119545, 0.126251, 0.072534, 0.392616, 0.110752, 0.096214, 0.105201, 0.123714, 0.126251, 0.119545]"
COc1ncc(C[NH2+]Cc2ccccc2OC)s1,"[-0.120382, -0.193699, 0.360589, -0.497248, 0.014694, -0.061628, -0.027388, -0.195965, -0.026648, -0.039829, -0.146779, -0.131806, -0.074951, -0.235328, 0.208212, -0.215662, -0.133708, 0.001207, 0.117719, 0.117719, 0.117719, 0.142692, 0.142598, 0.142598, 0.35195, 0.35195, 0.117367, 0.117367, 0.131477, 0.105468, 0.109002, 0.128801, 0.107296, 0.107296, 0.107296]"
[NH3+]CCc1nc2c(Cl)cc(Cl)c(Cl)c2s1,"[-0.454045, 0.065763, -0.235317, 0.252205, -0.384729, 0.127166, 0.107793, -0.091768, -0.211913, 0.110589, -0.087144, 0.047616, -0.074798, -0.059257, 0.019019, 0.404153, 0.404153, 0.404153, 0.097771, 0.097771, 0.144976, 0.144976, 0.170866]"
CC(C)n1c(-c2ccccc2)cnc1SCC(=O)[O-],"[-0.38751, 0.222246, -0.38751, -0.075455, 0.08782, 0.040056, -0.131677, -0.092766, -0.095726, -0.092766, -0.131677, -0.066876, -0.539496, 0.210292, -0.108656, -0.297907, 0.754755, -0.822566, -0.832963, 0.1198, 0.1198, 0.1198, 0.055239, 0.1198, 0.1198, 0.1198, 0.115958, 0.110214, 0.107872, 0.110214, 0.115958, 0.136177, 0.138973, 0.138973]"
CC1(C)C(=O)Nc2ccc(C(CC[NH3+])C(C)(C)C)cc21,"[-0.36398, 0.091273, -0.368907, 0.555592, -0.665862, -0.420027, 0.174927, -0.198629, -0.138134, 0.0597, -0.056853, -0.193504, 0.0545, -0.434192, 0.237437, -0.382581, -0.390475, -0.384932, -0.172957, -0.043234, 0.126605, 0.119354, 0.115134, 0.126409, 0.11968, 0.116967, 0.397328, 0.128314, 0.114233, 0.06015, 0.085073, 0.086873, 0.089549, 0.091265, 0.390145, 0.394196, 0.395301, 0.102896, 0.113037, 0.103808, 0.112334, 0.107623, 0.105999, 0.106891, 0.101488, 0.110369, 0.119815]"
Cc1nc(=O)c(C(C)c2c(O)[nH]c(C)nc2=O)c(O)[nH]1,"[-0.450531, 0.541628, -0.656878, 0.569536, -0.720518, -0.301452, 0.130597, -0.362611, -0.301452, 0.49277, -0.476183, -0.419457, 0.541628, -0.450531, -0.656878, 0.569536, -0.720518, 0.49277, -0.476183, -0.419457, 0.156724, 0.156724, 0.156724, 0.065817, 0.10776, 0.10776, 0.10776, 0.475009, 0.397361, 0.156724, 0.156724, 0.156724, 0.475009, 0.397361]"
O=c1oc2nnn(-c3ccccc3)c2c2ccccc12,"[-0.578344, 0.595979, -0.230099, 0.289679, -0.355091, -0.149203, 0.117512, 0.1273, -0.159176, -0.075533, -0.083397, -0.075533, -0.159176, -0.0518, 0.080499, -0.125027, -0.036747, -0.091125, -0.062489, -0.11447, 0.139006, 0.121729, 0.113478, 0.121729, 0.139006, 0.112658, 0.129859, 0.128618, 0.130157]"
Cc1cc(C)c(C#N)c(SC(C)c2nnnn2-c2ccccc2)n1,"[-0.414284, 0.371874, -0.286346, 0.22594, -0.390663, -0.135087, 0.335794, -0.504215, 0.208231, -0.089586, 0.013657, -0.360288, 0.257188, -0.359029, -0.104097, -0.161823, 0.065239, 0.132905, -0.160305, -0.074262, -0.086494, -0.074262, -0.160305, -0.395822, 0.139754, 0.139754, 0.139754, 0.151312, 0.140549, 0.140549, 0.140549, 0.130671, 0.124349, 0.124349, 0.124349, 0.144646, 0.121183, 0.118442, 0.121183, 0.144646]"
N#Cc1nnn(Cc2cccc(F)c2)c1C(F)(F)F,"[-0.411704, 0.296182, 0.098791, -0.241691, -0.103285, 0.187293, -0.123795, 0.099318, -0.17282, -0.045558, -0.236777, 0.309743, -0.169177, -0.284405, -0.128598, 0.762338, -0.225478, -0.236276, -0.225916, 0.151089, 0.151089, 0.119875, 0.117097, 0.150112, 0.162551]"
CN1CC(CCC(N)=O)N2CCNc3cccc1c32,"[-0.218822, -0.152084, -0.084406, 0.095057, -0.155775, -0.279466, 0.677754, -0.709636, -0.741064, -0.211287, -0.048227, 0.00169, -0.453444, 0.154563, -0.267995, -0.11854, -0.271587, 0.105076, -0.027767, 0.106066, 0.106066, 0.106066, 0.078968, 0.078968, 0.048728, 0.08705, 0.08705, 0.124274, 0.124274, 0.390962, 0.390962, 0.079924, 0.079924, 0.071344, 0.071344, 0.320734, 0.126038, 0.111365, 0.11585]"
FC(F)c1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1,"[-0.20214, 0.349118, -0.201204, 0.350678, -0.515915, 0.475018, -0.261518, 0.645897, -0.612942, -0.370861, 0.250163, -0.183922, -0.138643, 0.000104, -0.246537, -0.249938, -0.291631, 0.590131, -0.597641, -0.370226, 0.108702, 0.173975, 0.113874, 0.113904, 0.085454, 0.078714, 0.07871, 0.111195, 0.107878, 0.107396, 0.111011, 0.391196]"
CCN(CC)C(=O)CCCNC(=O)c1scnc1Br,"[-0.360244, 0.017364, -0.158507, 0.027978, -0.35669, 0.534584, -0.687991, -0.261621, -0.133422, 0.0365, -0.382713, 0.575121, -0.670388, -0.204645, 0.152317, 0.04459, -0.38579, 0.192423, -0.063807, 0.112434, 0.112434, 0.112434, 0.076551, 0.076551, 0.076551, 0.076551, 0.112434, 0.112434, 0.112434, 0.119704, 0.119704, 0.083311, 0.083311, 0.08096, 0.08096, 0.3485, 0.187685]"
NC(=O)Cc1csc(NS(=O)(=O)C=Cc2ccccc2)n1,"[-0.691119, 0.682306, -0.747962, -0.330357, 0.261762, -0.322098, 0.036847, 0.370748, -0.539483, 1.276202, -0.628182, -0.628182, -0.359558, 0.025367, 0.074105, -0.128184, -0.095888, -0.079218, -0.095888, -0.128184, -0.55701, 0.391997, 0.391997, 0.141586, 0.141586, 0.182308, 0.401301, 0.216196, 0.143978, 0.124877, 0.115673, 0.111926, 0.115673, 0.124877]"
COc1cccc(Cl)c1C(C(=O)[O-])[NH+](C)Cc1nnc(C)o1,"[-0.1335, -0.197484, 0.244529, -0.239693, -0.028391, -0.205407, 0.132113, -0.081913, -0.140671, -0.063598, 0.667964, -0.747844, -0.792564, 0.04752, -0.2438, -0.161919, 0.376095, -0.332884, -0.390812, 0.476772, -0.452976, -0.218063, 0.109795, 0.118676, 0.108332, 0.134802, 0.125243, 0.137797, 0.151647, 0.286872, 0.146862, 0.14671, 0.136135, 0.190864, 0.179188, 0.170284, 0.171568, 0.171754]"
Brc1c2c(c(O)cc1)[C@@]1(CC=C(C)C)[C@@H](N2)[N@@H+](C)CC1,"[-0.134509, -0.035191, 0.163401, -0.186879, 0.313335, -0.495975, -0.281296, -0.108276, 0.104863, -0.166674, -0.20776, 0.170167, -0.372092, -0.380024, 0.186315, -0.405835, 0.024857, -0.240344, -0.041974, -0.204039, 0.450169, 0.14064, 0.124164, 0.089064, 0.092941, 0.092586, 0.110325, 0.117913, 0.116545, 0.113665, 0.1124, 0.113802, 0.112684, 0.341363, 0.339474, 0.133647, 0.136462, 0.136834, 0.114152, 0.112395, 0.092199, 0.104505]"
BrC1C2(C[NH+]3CC[NH+](C)CC3)CC3CC1CC(C2)C3,"[-0.182196, 0.009891, 0.106551, -0.118009, 0.047903, -0.08455, -0.067363, 0.043715, -0.245015, -0.074382, -0.079259, -0.21177, 0.044856, -0.187679, 0.005625, -0.197136, 0.049145, -0.228678, -0.195927, 0.1053, 0.124337, 0.127893, 0.334367, 0.149842, 0.098925, 0.144413, 0.140936, 0.339364, 0.143206, 0.155083, 0.143682, 0.116757, 0.153973, 0.144058, 0.109887, 0.091, 0.096139, 0.059463, 0.081168, 0.086797, 0.064172, 0.087177, 0.068379, 0.059083, 0.089308, 0.096096, 0.076795, 0.076677]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc([O-])c2sccc2n1,"[-0.578444, 0.519914, -0.06047, -0.067449, -0.058316, -0.064342, -0.061303, -0.1264, 1.170293, -0.566716, -0.583011, -0.316572, -0.085944, 0.416196, -0.687933, 0.57121, -0.789743, -0.230337, 0.06449, -0.148662, -0.197476, 0.252131, -0.514126, 0.14058, 0.132646, 0.136169, 0.158245, 0.127055, 0.13439, 0.170374, 0.143549]"
COCC(=O)N1CCc2ccccc2C12CC[NH2+]CC2,"[-0.129327, -0.285932, -0.084353, 0.51889, -0.599631, -0.245742, -0.039647, -0.188487, 0.071608, -0.153821, -0.103966, -0.108227, -0.137197, -0.03222, 0.206713, -0.251353, 0.01645, -0.200061, -0.0003, -0.229775, 0.097772, 0.097772, 0.097772, 0.10411, 0.10411, 0.098321, 0.098321, 0.100639, 0.100639, 0.112459, 0.107462, 0.108554, 0.110268, 0.117867, 0.117867, 0.105199, 0.105199, 0.372959, 0.372959, 0.105199, 0.105199, 0.117867, 0.117867]"
O(N(c1nc(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12)C)C,"[-0.208113, 0.026945, 0.292004, -0.587766, 0.624066, -0.682098, -0.626859, 0.314861, -0.153355, 0.226976, -0.366569, 0.117849, 0.062329, -0.631103, 0.117849, -0.616359, 0.128188, -0.602338, 0.130601, -0.439108, -0.05207, -0.26202, -0.1595, 0.384269, 0.384269, 0.075026, 0.069128, 0.065464, 0.065464, 0.450149, 0.069128, 0.45274, 0.089053, 0.429628, 0.144013, 0.119661, 0.119661, 0.119661, 0.10276, 0.10276, 0.10276]"
Nc1c(C(=O)N2CCCC2)nsc1C(=O)NCc1ccccc1,"[-0.595301, 0.266295, 0.048981, 0.458071, -0.645282, -0.103677, -0.018211, -0.134536, -0.134536, -0.018211, -0.349448, 0.198422, -0.303008, 0.561338, -0.658127, -0.39804, -0.002745, 0.072542, -0.147074, -0.096656, -0.107516, -0.096656, -0.147074, 0.344542, 0.344542, 0.074301, 0.074301, 0.08399, 0.08399, 0.08399, 0.08399, 0.074301, 0.074301, 0.325294, 0.078174, 0.078174, 0.111962, 0.107517, 0.107598, 0.107517, 0.111962]"
O=[N+]([O-])c1c(N(Cc2ccccc2)C)ccc(N2C(=O)CCC2=O)c1,"[-0.383062, 0.611967, -0.39096, -0.002711, 0.13088, -0.171096, -0.069289, 0.08231, -0.148195, -0.097717, -0.11024, -0.097717, -0.148195, -0.220377, -0.144203, -0.141917, 0.204812, -0.256159, 0.589538, -0.573315, -0.268973, -0.268973, 0.589538, -0.573315, -0.20579, 0.080009, 0.080009, 0.106169, 0.10574, 0.103726, 0.10574, 0.106169, 0.101194, 0.101194, 0.101194, 0.14717, 0.144356, 0.152855, 0.152855, 0.152855, 0.152855, 0.169067]"
CC(C)[NH+]1CN=C2NC3(CCCC3)n3c(nc4ccccc34)N2C1,"[-0.399838, 0.2037, -0.399838, -0.070125, 0.1159, -0.607329, 0.506932, -0.489871, 0.392715, -0.230073, -0.112509, -0.112509, -0.230073, -0.210875, 0.437016, -0.607384, 0.16495, -0.169309, -0.116443, -0.108754, -0.175735, 0.098712, -0.235153, 0.072221, 0.131599, 0.131599, 0.131599, 0.098651, 0.131599, 0.131599, 0.131599, 0.340018, 0.116342, 0.116342, 0.370333, 0.105455, 0.105455, 0.075055, 0.075055, 0.075055, 0.075055, 0.105455, 0.105455, 0.126094, 0.109039, 0.111087, 0.119459, 0.132335, 0.132335]"
CCC(C)NC(=O)CCNc1n[nH]c(=O)[nH]c1=O,"[-0.320761, -0.137097, 0.222832, -0.390683, -0.447292, 0.604311, -0.696814, -0.291148, 0.0528, -0.364327, 0.190708, -0.295146, -0.269183, 0.68211, -0.720027, -0.449234, 0.524817, -0.591538, 0.100811, 0.102024, 0.098202, 0.076811, 0.072529, 0.045529, 0.113678, 0.116312, 0.116074, 0.343854, 0.135115, 0.12942, 0.061148, 0.061515, 0.321241, 0.38792, 0.413487]"
CC(C)C1OC(=O)C2(CCCCC2)C(=O)C1(C)C,"[-0.361544, 0.075122, -0.361544, 0.104567, -0.300331, 0.608946, -0.610931, -0.098166, -0.15121, -0.120217, -0.125116, -0.120217, -0.15121, 0.423335, -0.460982, 0.057745, -0.372559, -0.372559, 0.108937, 0.108937, 0.108937, 0.062839, 0.108937, 0.108937, 0.108937, 0.07068, 0.092778, 0.092778, 0.074977, 0.074977, 0.070693, 0.070693, 0.074977, 0.074977, 0.092778, 0.092778, 0.122887, 0.122887, 0.122887, 0.122887, 0.122887, 0.122887]"
CCCN(C(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O,"[-0.320794, -0.101596, -0.029807, -0.141027, 0.50855, -0.658329, -0.043957, -0.116831, -0.088601, -0.091958, -0.088601, -0.116831, -0.121116, 0.19893, -0.395302, -0.006073, -0.246599, -0.128431, 0.164029, -0.182076, -0.081219, -0.113177, -0.081219, -0.182076, 0.435126, -0.616438, 0.104451, 0.104451, 0.104451, 0.072534, 0.072534, 0.086028, 0.086028, 0.12158, 0.115204, 0.110892, 0.115204, 0.12158, 0.153131, 0.153131, 0.153131, 0.127446, 0.127446, 0.127446, 0.126725, 0.113701, 0.107906, 0.113701, 0.126725]"
CC(C)CC(Nc1ccc2nnnn2n1)C(C)(C)C,"[-0.361895, 0.127643, -0.361895, -0.215753, 0.096759, -0.363983, 0.384124, -0.178398, -0.0908, 0.221669, -0.375554, -0.122142, -0.232663, 0.26762, -0.428262, 0.215614, -0.387061, -0.387061, -0.387061, 0.101925, 0.101925, 0.101925, 0.040824, 0.101925, 0.101925, 0.101925, 0.084487, 0.084487, 0.070089, 0.344133, 0.161264, 0.180361, 0.111323, 0.111323, 0.111323, 0.111323, 0.111323, 0.111323, 0.111323, 0.111323, 0.111323]"
CC1C[NH+](COc2cccc(C(=O)[O-])c2)CC(C)O1,"[-0.395454, 0.229121, -0.127004, -0.030925, 0.11605, -0.267711, 0.253888, -0.22206, -0.059188, -0.157027, -0.015955, 0.714103, -0.822159, -0.819021, -0.260445, -0.127004, 0.229121, -0.395454, -0.374141, 0.126315, 0.126315, 0.126315, 0.05508, 0.129977, 0.129977, 0.34439, 0.134103, 0.134103, 0.139316, 0.114171, 0.115868, 0.16136, 0.129977, 0.129977, 0.05508, 0.126315, 0.126315, 0.126315]"
C[NH+]1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5O,"[-0.258462, 0.069078, -0.046453, -0.204953, 0.050897, -0.112508, -0.042168, -0.133107, -0.240337, 0.234671, -0.541454, 0.111124, -0.296543, 0.101203, 0.212769, -0.644373, -0.167541, -0.132158, -0.062312, -0.0015, 0.190411, -0.606952, 0.146646, 0.146646, 0.146646, 0.334847, 0.124963, 0.124963, 0.114459, 0.114459, 0.115536, 0.14234, 0.466738, 0.08473, 0.061805, 0.440731, 0.119437, 0.126061, 0.100121, 0.097019, 0.07245, 0.44007]"
[NH+]1(Cc2c3c([nH]c2-c2ccccc2)c(C)ccc3)CCCC1,"[0.030525, -0.052555, -0.150219, -0.03323, 0.104318, -0.308674, 0.127301, 0.029561, -0.135307, -0.092614, -0.099452, -0.092912, -0.125853, 0.077319, -0.356309, -0.188136, -0.1262, -0.161866, -0.038093, -0.139011, -0.140794, -0.036044, 0.340168, 0.120453, 0.110676, 0.351657, 0.119466, 0.112694, 0.109781, 0.111386, 0.116199, 0.120305, 0.117491, 0.119025, 0.108433, 0.103777, 0.108555, 0.089388, 0.112741, 0.084159, 0.091973, 0.085058, 0.093294, 0.071766, 0.109801]"
Cc1cc(N2CCN(C(=O)c3cccs3)CC2)nc2nnc(C)n12,"[-0.419096, 0.343399, -0.365018, 0.401255, -0.123554, -0.055477, -0.057181, -0.135607, 0.508453, -0.667298, -0.129257, -0.129439, -0.112368, -0.182584, 0.097231, -0.057181, -0.055477, -0.566943, 0.454221, -0.513981, -0.400572, 0.370197, -0.430151, -0.16295, 0.154053, 0.154053, 0.154053, 0.178984, 0.10612, 0.10612, 0.101972, 0.101972, 0.148116, 0.136758, 0.17233, 0.101972, 0.101972, 0.10612, 0.10612, 0.152888, 0.152888, 0.152888]"
O=C1NC(c2cc(F)ccc2F)[NH+]2CCCCC12,"[-0.640247, 0.563751, -0.457672, 0.227884, -0.087001, -0.241226, 0.287671, -0.165859, -0.177681, -0.186693, 0.246376, -0.15178, -0.075781, -0.04115, -0.136553, -0.1197, -0.166474, -0.001756, 0.404927, 0.128107, 0.18045, 0.158494, 0.158968, 0.353086, 0.109357, 0.109357, 0.092926, 0.092926, 0.084245, 0.084245, 0.100784, 0.100784, 0.165238]"
[O-]C(=O)CCCCCN=C(C1C(=O)NC(=O)NC1=O)C,"[-0.834072, 0.749471, -0.877476, -0.281257, -0.096166, -0.128856, -0.151747, 0.025276, -0.45198, 0.351182, -0.370413, 0.639215, -0.579126, -0.495876, 0.753046, -0.643327, -0.499405, 0.639516, -0.578832, -0.439886, 0.110421, 0.101873, 0.065494, 0.065621, 0.071439, 0.069361, 0.070739, 0.075672, 0.069162, 0.081493, 0.204823, 0.409926, 0.410625, 0.145428, 0.159233, 0.159403]"
Cc1c(NC2=[NH+]CCN2)ccc2c1ncn2C(=O)OC(C)(C)C,"[-0.355154, 0.037451, 0.14322, -0.404903, 0.552728, -0.40833, 0.020489, 0.012294, -0.409751, -0.166868, -0.160088, 0.116805, 0.100226, -0.474049, 0.193844, -0.191915, 0.726014, -0.571031, -0.344913, 0.457324, -0.435331, -0.435331, -0.435331, 0.127634, 0.127634, 0.127634, 0.38128, 0.356527, 0.0867, 0.0867, 0.085575, 0.085575, 0.380149, 0.134432, 0.129848, 0.148651, 0.130473, 0.130473, 0.130473, 0.130473, 0.130473, 0.130473, 0.130473, 0.130473, 0.130473]"
CC1Sc2ccc(C(=O)C3(C)CC3)cc2NC1=O,"[-0.335961, -0.074199, -0.066438, -0.014079, -0.122567, -0.103935, -0.044736, 0.445728, -0.563151, 0.074832, -0.362805, -0.249123, -0.249123, -0.176656, 0.193216, -0.415578, 0.57889, -0.646347, 0.123873, 0.123873, 0.123873, 0.138349, 0.133203, 0.119152, 0.119468, 0.119468, 0.119468, 0.12014, 0.12014, 0.12014, 0.12014, 0.140947, 0.389798]"
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc2ccccc12,"[-0.38664, 0.260023, -0.415962, 0.03111, 0.409776, -0.591657, -0.223824, 0.349554, -0.547739, 0.13646, -0.466092, 0.255922, -0.192514, 0.057448, -0.143548, -0.095347, -0.151109, 0.068565, -0.14295, -0.101437, -0.096023, -0.136642, 0.018205, 0.135697, 0.139078, 0.139464, 0.391703, 0.399242, 0.123996, 0.114488, 0.111783, 0.116176, 0.110201, 0.109528, 0.110152, 0.102914]"
Nc1nc2c(Cl)c(Br)c(Cl)cc2o1,"[-0.668322, 0.64583, -0.649275, 0.100791, 0.04378, -0.079429, -0.032487, -0.082365, 0.113959, -0.108853, -0.248379, 0.199498, -0.251315, 0.415155, 0.422287, 0.179125]"
CC[NH2+]C(C)C[NH+]1CCc2c(c(=O)oc3ccccc23)C1,"[-0.362241, 0.043049, -0.224899, 0.167973, -0.409076, -0.115689, -0.001721, -0.043072, -0.204948, 0.133693, -0.160393, 0.596819, -0.630766, -0.255902, 0.25164, -0.203721, -0.0514, -0.113453, -0.107853, -0.072694, -0.053819, 0.122431, 0.122431, 0.122431, 0.107741, 0.107741, 0.357594, 0.357594, 0.113253, 0.13543, 0.13543, 0.13543, 0.147284, 0.147284, 0.336277, 0.138551, 0.138551, 0.143983, 0.143983, 0.147807, 0.120561, 0.119956, 0.129241, 0.143743, 0.143743]"
COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1,"[-0.129252, -0.250886, 0.263079, -0.230318, -0.110619, 0.037103, -7e-05, -0.388434, 0.471955, -0.576682, 0.339935, -0.029404, -0.045628, -0.134972, 0.11185, -0.414237, 0.09851, -0.433041, -0.069691, 0.653045, -0.513854, -0.593816, -0.110619, -0.230318, 0.106385, 0.106385, 0.106385, 0.130592, 0.113969, 0.080529, 0.080529, 0.319681, 0.122729, 0.135734, 0.096772, 0.094618, 0.182497, 0.182497, 0.182497, 0.113969, 0.130592]"
CCC[NH2+]Cc1nnnn1C(C)(C)CC(C)(C)C,"[-0.323286, -0.109368, -0.006111, -0.173068, -0.095943, 0.260884, -0.346115, -0.138807, -0.140249, 0.029386, 0.331043, -0.43052, -0.43052, -0.26833, 0.281783, -0.389856, -0.389856, -0.389856, 0.104597, 0.104597, 0.104597, 0.087532, 0.087532, 0.111129, 0.111129, 0.358789, 0.358789, 0.157817, 0.157817, 0.137665, 0.137665, 0.137665, 0.137665, 0.137665, 0.137665, 0.087826, 0.087826, 0.109203, 0.109203, 0.109203, 0.109203, 0.109203, 0.109203, 0.109203, 0.109203, 0.109203]"
FC(F)(F)c1ccncc1-c1noc(-c2ccccc2)n1,"[-0.250208, 0.766327, -0.250208, -0.250208, -0.091572, -0.125923, 0.128752, -0.371117, 0.100685, -0.011352, 0.30557, -0.274554, -0.07681, 0.383152, -0.020965, -0.096833, -0.09366, -0.068296, -0.09366, -0.096833, -0.495658, 0.155492, 0.117341, 0.112078, 0.12083, 0.120153, 0.11649, 0.120153, 0.12083]"
S1C2(SCC1)C1[NH2+]C(C(C(=O)OC)C1)CC2,"[-0.133157, 0.076697, -0.17861, -0.128615, -0.118043, 0.114613, -0.262514, 0.161559, -0.177381, 0.618373, -0.603171, -0.230822, -0.133693, -0.201264, -0.178263, -0.18939, 0.109724, 0.141607, 0.11605, 0.107585, 0.110298, 0.363237, 0.386751, 0.099043, 0.154504, 0.122772, 0.111954, 0.112215, 0.116007, 0.082293, 0.109827, 0.098204, 0.105607, 0.116005]"
CCC(=O)OC1(c2ccccc2)CC[NH+](C)C1CC,"[-0.304369, -0.239889, 0.664384, -0.590816, -0.360448, 0.247128, 0.000956, -0.134602, -0.087228, -0.0976, -0.087228, -0.134602, -0.251641, -0.025041, 0.010925, -0.240537, 0.023918, -0.1296, -0.333335, 0.108435, 0.108435, 0.108435, 0.13153, 0.13153, 0.118219, 0.109678, 0.106677, 0.109678, 0.118219, 0.128694, 0.128694, 0.122587, 0.122587, 0.320374, 0.14503, 0.14503, 0.14503, 0.124269, 0.095545, 0.095545, 0.115135, 0.115135, 0.115135]"
CNS(=O)(=O)c1ccc(C(=O)NC2CCc3nc(C)cn3C2)o1,"[-0.156154, -0.502849, 1.180527, -0.646185, -0.632206, 9.1e-05, -0.132768, -0.171107, 0.105256, 0.514185, -0.651211, -0.404995, 0.160153, -0.176022, -0.206153, 0.299865, -0.654074, 0.231456, -0.384386, -0.223514, 0.005171, -0.093883, -0.15158, 0.133054, 0.100472, 0.093366, 0.378117, 0.193478, 0.198823, 0.351554, 0.072859, 0.099551, 0.101909, 0.117346, 0.109274, 0.129771, 0.125846, 0.121914, 0.153638, 0.106217, 0.103193]"
CC1(C)CC(O)C2CC(C)(C1)CC21CC(C)(C)C(=O)O1,"[-0.388381, 0.229513, -0.388381, -0.267459, 0.253376, -0.646456, -0.13918, -0.232867, 0.218401, -0.385827, -0.249335, -0.292443, 0.296248, -0.280146, 0.118301, -0.374148, -0.374148, 0.610383, -0.630275, -0.326062, 0.107907, 0.107907, 0.107907, 0.107907, 0.107907, 0.107907, 0.088919, 0.088919, 0.046476, 0.422735, 0.077575, 0.099108, 0.099108, 0.107907, 0.107907, 0.107907, 0.084556, 0.084556, 0.106687, 0.106687, 0.117346, 0.117346, 0.122951, 0.122951, 0.122951, 0.122951, 0.122951, 0.122951]"
N#Cc1c(F)cccc1SCCN1CCOCC1,"[-0.494696, 0.329552, -0.120825, 0.298985, -0.141084, -0.220471, -0.012625, -0.142122, 0.079235, -0.13156, -0.159479, -0.020154, -0.244499, -0.080159, 0.045706, -0.35296, 0.045706, -0.080159, 0.171723, 0.135118, 0.134141, 0.107773, 0.107773, 0.074077, 0.074077, 0.078331, 0.078331, 0.070899, 0.070899, 0.070899, 0.070899, 0.078331, 0.078331]"
Cn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O,"[-0.202692, -0.172856, 0.495295, -0.615663, -0.178331, 0.282133, -0.549091, 0.376156, -0.022674, -0.112179, -0.017698, -0.47653, 0.137034, 0.042293, -0.230895, -0.109844, -0.202292, 0.587512, -0.647771, 0.124387, 0.124387, 0.124387, 0.165594, 0.138152, 0.141437, 0.138656, 0.138656, 0.138656, 0.127927, 0.127927, 0.127927]"
CN(Cc1ccccc1)c1ccc2nc(CC(=O)[O-])cn2c1,"[-0.225827, -0.131173, -0.068866, 0.077745, -0.154968, -0.094983, -0.114959, -0.094983, -0.154968, 0.123574, -0.157822, -0.18001, 0.284183, -0.657656, 0.233067, -0.329979, 0.750491, -0.83374, -0.843368, -0.211444, 0.074496, -0.139163, 0.104962, 0.104962, 0.104962, 0.086654, 0.086654, 0.107228, 0.105454, 0.104972, 0.105454, 0.107228, 0.132129, 0.147165, 0.125215, 0.125215, 0.158522, 0.143577]"
c1ccc2c(c1)nc1n2CC2(CO1)COc1nc3ccccc3n1C2,"[-0.118431, -0.113417, -0.183874, 0.092094, 0.167848, -0.172236, -0.672392, 0.48915, -0.127847, -0.068515, 0.043261, -0.007613, -0.254505, -0.007613, -0.254505, 0.48915, -0.672392, 0.167848, -0.172236, -0.118431, -0.113417, -0.183874, 0.092094, -0.127847, -0.068515, 0.107209, 0.108101, 0.132445, 0.125178, 0.120661, 0.120661, 0.116924, 0.116924, 0.116924, 0.116924, 0.125178, 0.107209, 0.108101, 0.132445, 0.120661, 0.120661]"
[S+](O)(CP([O-])([O-])=O)CCC([NH3+])(C([O-])=O)C,"[0.582572, -0.591789, -0.52235, 1.341871, -0.858593, -0.702709, -0.832029, -0.236832, -0.180496, 0.202368, -0.47668, 0.56559, -0.675761, -0.60074, -0.402572, 0.359081, 0.129527, 0.139537, 0.098226, 0.119004, 0.072732, 0.095023, 0.345962, 0.32083, 0.331964, 0.161281, 0.102557, 0.112427]"
CCOC(=O)C(NC(C)=O)([NH+]1CC[NH+](C)CC1)C(F)(F)F,"[-0.362008, 0.127363, -0.261445, 0.546122, -0.510966, 0.042328, -0.463453, 0.676919, -0.495475, -0.562517, -0.059375, -0.074715, -0.088745, 0.091334, -0.26641, -0.088745, -0.074715, 0.687274, -0.213482, -0.213482, -0.213482, 0.122657, 0.122657, 0.122657, 0.084676, 0.084676, 0.378585, 0.173255, 0.173255, 0.173255, 0.345208, 0.15101, 0.15101, 0.151924, 0.151924, 0.337414, 0.149215, 0.149215, 0.149215, 0.151924, 0.151924, 0.15101, 0.15101]"
O=C([O-])C1COc2ccc(Br)cc2C1=O,"[-0.803758, 0.727992, -0.820839, -0.28444, 0.059857, -0.262973, 0.272721, -0.188651, -0.078938, 0.085164, -0.13917, -0.108867, -0.156561, 0.497884, -0.555459, 0.144293, 0.092879, 0.092879, 0.151193, 0.141219, 0.133576]"
NC(=O)c1cc(Cl)c(Br)c(Cl)c1,"[-0.680849, 0.625378, -0.719078, -0.007033, -0.165503, 0.128959, -0.090566, -0.013173, -0.060514, 0.128959, -0.090566, -0.165503, 0.397933, 0.397933, 0.15681, 0.15681]"
O1C2([NH2+]CCc3ccccc3)C3C4C1C1C2C2C3C4C1C2,"[-0.419294, 0.355454, -0.255513, 0.011568, -0.202265, 0.104319, -0.15752, -0.095752, -0.11218, -0.095498, -0.159298, -0.149577, -0.080472, 0.153226, -0.08342, -0.144287, -0.031169, -0.056147, -0.058258, -0.021267, -0.192072, 0.375924, 0.377058, 0.105818, 0.10903, 0.10677, 0.10831, 0.110812, 0.106297, 0.106878, 0.106606, 0.113568, 0.114533, 0.089917, 0.082486, 0.088673, 0.112508, 0.073166, 0.079422, 0.076755, 0.07072, 0.08695, 0.08722]"
O=C1C=C2[C@](C)(C=C1)[C@@H]1[C@H](C[C@](C=O)(C)CC1)CC2,"[-0.65005, 0.520392, -0.33791, 0.161392, 0.101297, -0.367301, -0.02996, -0.260035, -0.048723, 0.015155, -0.208158, 0.099417, 0.362848, -0.501888, -0.377004, -0.167358, -0.153431, -0.15511, -0.177254, 0.14126, 0.12484, 0.12484, 0.12484, 0.115665, 0.136662, 0.06821, 0.055084, 0.087847, 0.087847, 0.052736, 0.113579, 0.113579, 0.113579, 0.085454, 0.085454, 0.083604, 0.083604, 0.080862, 0.080862, 0.106636, 0.106636]"
[O]N1c2c(cccc2)N(C)C2=C1C(=O)N=C(c1ccccc1)[N]2,"[-0.403273, 0.388148, 0.017679, 0.144283, -0.178246, -0.030888, -0.077645, -0.11652, 0.012547, -0.230264, 0.32573, -0.127525, 0.576034, -0.670966, -0.61945, 0.44507, -0.014379, -0.098217, -0.100919, -0.071829, -0.100919, -0.098217, -0.506212, 0.155002, 0.136256, 0.134434, 0.140985, 0.138325, 0.138325, 0.138325, 0.105163, 0.11562, 0.112759, 0.11562, 0.105163]"
O=C1c2c3c(c(O)c(C)c2OC1)[C@@]1(C)C(=CC(O)=C(C(=O)C)C1=O)O3,"[-0.587226, 0.480387, -0.292611, 0.256865, -0.202183, 0.306524, -0.470428, -0.106926, -0.350037, 0.232275, -0.223429, -0.089087, 0.014661, -0.358817, 0.290552, -0.391358, 0.441224, -0.469348, -0.396837, 0.603388, -0.622369, -0.475393, 0.451133, -0.522319, -0.185059, 0.455589, 0.128953, 0.128287, 0.13193, 0.141256, 0.144187, 0.12569, 0.136664, 0.136692, 0.21175, 0.477201, 0.15513, 0.151643, 0.141448]"
CC(C#N)C(=O)N(C)C(C)c1ccc(Cl)cc1,"[-0.342313, -0.097438, 0.374278, -0.537483, 0.49905, -0.661535, -0.118054, -0.235167, 0.12195, -0.390428, 0.031739, -0.115208, -0.159683, 0.15552, -0.154482, -0.159683, -0.115208, 0.133056, 0.133056, 0.133056, 0.173866, 0.122743, 0.122743, 0.122743, 0.072816, 0.124402, 0.124402, 0.124402, 0.123729, 0.134701, 0.134701, 0.123729]"
CN1c2ccccc2C(=O)N2CCC3=c4ccccc4=NC3C12,"[-0.213214, -0.157705, 0.187826, -0.202332, -0.044577, -0.138486, -0.067579, -0.165649, 0.518108, -0.65326, -0.2254, -0.012923, -0.193298, 0.069869, -0.053028, -0.108772, -0.114209, -0.048055, -0.185519, 0.242898, -0.518131, 0.023778, 0.171484, 0.10873, 0.10873, 0.10873, 0.128255, 0.113279, 0.114164, 0.109127, 0.096889, 0.096889, 0.114191, 0.114191, 0.11518, 0.114604, 0.113321, 0.122366, 0.117538, 0.091991]"
COc1ccc(CCc2cccc3[nH][nH]c(=O)c23)cc1,"[-0.127637, -0.258253, 0.251339, -0.235625, -0.128301, 0.07655, -0.166239, -0.163048, 0.140368, -0.193667, -0.050284, -0.206778, 0.198544, -0.286524, -0.320831, 0.527482, -0.690566, -0.216103, -0.128301, -0.235625, 0.104591, 0.104591, 0.104591, 0.128401, 0.111284, 0.085494, 0.085494, 0.090882, 0.090882, 0.113739, 0.109921, 0.134475, 0.342189, 0.367281, 0.111284, 0.128401]"
Cc1nc2ncc(-c3ccccc3)c-2c(N)n1-c1ccccc1,"[-0.441008, 0.448031, -0.566963, 0.348639, -0.663955, -0.027371, -0.037992, 0.07313, -0.147852, -0.092417, -0.106855, -0.092417, -0.147852, -0.245648, 0.437706, -0.612796, -0.191815, 0.162566, -0.164422, -0.077825, -0.089856, -0.077825, -0.164422, 0.149981, 0.149981, 0.149981, 0.11317, 0.110435, 0.106438, 0.106649, 0.106438, 0.110435, 0.367287, 0.367287, 0.143987, 0.118273, 0.11662, 0.118273, 0.143987]"
CCCn1c(NC(=O)c2c(C)cc(C)[nH]c2=O)nc2ccccc12,"[-0.321477, -0.099445, -0.023691, -0.104286, 0.461523, -0.475336, 0.593094, -0.604588, -0.329376, 0.272871, -0.38139, -0.340956, 0.377751, -0.426462, -0.352629, 0.553353, -0.667352, -0.628995, 0.161041, -0.168194, -0.120376, -0.101888, -0.184162, 0.085102, 0.102845, 0.102845, 0.102845, 0.075944, 0.075944, 0.091456, 0.091456, 0.338156, 0.133385, 0.133385, 0.133385, 0.148119, 0.151254, 0.151254, 0.151254, 0.376339, 0.123683, 0.108728, 0.105818, 0.127768]"
Cc1ccc(-n2nc(NC3CCN(C(N)=O)CC3)cc2C)cc1,"[-0.375457, 0.15294, -0.149114, -0.167287, 0.134612, 0.084005, -0.566257, 0.343124, -0.457592, 0.177077, -0.213055, -0.017673, -0.235904, 0.701013, -0.755246, -0.783468, -0.017673, -0.213055, -0.427773, 0.223783, -0.392827, -0.167287, -0.149114, 0.119, 0.119, 0.119, 0.11837, 0.123751, 0.318224, 0.050457, 0.096015, 0.096015, 0.081348, 0.081348, 0.390336, 0.390336, 0.081348, 0.081348, 0.096015, 0.096015, 0.164454, 0.135908, 0.135908, 0.135908, 0.123751, 0.11837]"
O=C(Cn1nc2ccccn2c1=O)Nc1nc(-c2ccccn2)n[nH]1,"[-0.539605, 0.588927, -0.192359, -0.017551, -0.483927, 0.311063, -0.195498, -0.027608, -0.172115, 0.040938, -0.124627, 0.547802, -0.628159, -0.440245, 0.503058, -0.584841, 0.274458, 0.180369, -0.148106, -0.02621, -0.141592, 0.114646, -0.430426, -0.391185, -0.178259, 0.168162, 0.168162, 0.157884, 0.135793, 0.145789, 0.14565, 0.395625, 0.122565, 0.127716, 0.130087, 0.095344, 0.368276]"
CCOc1cccc(C2[NH2+]CCN=C2NC2CCCCC2)c1O,"[-0.364396, 0.119053, -0.262547, 0.130089, -0.2079, -0.096679, -0.150616, -0.087091, 0.028861, -0.19164, -0.039054, 0.006169, -0.530707, 0.357759, -0.464684, 0.177419, -0.179667, -0.115128, -0.126103, -0.115128, -0.179667, 0.182358, -0.488493, 0.116984, 0.116984, 0.116984, 0.066035, 0.066035, 0.13199, 0.112401, 0.115608, 0.138787, 0.373686, 0.373686, 0.115131, 0.115131, 0.086856, 0.086856, 0.286472, 0.039815, 0.076528, 0.076528, 0.066525, 0.066525, 0.067217, 0.067217, 0.066525, 0.066525, 0.076528, 0.076528, 0.431706]"
Cc1sc(S(=O)(=O)N2CCOCC2)cc1N,"[-0.347711, 0.002562, 0.070744, -0.22803, 1.170496, -0.644409, -0.644409, -0.322679, -0.062852, 0.048084, -0.342172, 0.048084, -0.062852, -0.163449, 0.206781, -0.708482, 0.135312, 0.135312, 0.135312, 0.090723, 0.090723, 0.081966, 0.081966, 0.081966, 0.081966, 0.090723, 0.090723, 0.173519, 0.355042, 0.355042]"
COc1ccc(Cl)cc1C(CC[NH3+])(OC)OC,"[-0.138863, -0.182418, 0.231253, -0.21547, -0.128656, 0.129702, -0.158535, -0.169346, -0.138452, 0.436336, -0.301254, 0.073438, -0.434712, -0.32821, -0.118915, -0.351146, -0.112374, 0.102994, 0.104174, 0.114097, 0.138129, 0.137051, 0.138556, 0.118936, 0.122037, 0.088059, 0.09425, 0.394597, 0.397699, 0.392112, 0.086702, 0.092519, 0.101187, 0.11077, 0.085666, 0.088088]"
Clc1c2c(ccc1)Sc1c(cccc1)N2CCC[NH+](C)C,"[-0.100992, 0.079091, 0.068687, 0.00235, -0.13783, -0.077267, -0.163213, -0.04578, -0.016973, 0.134638, -0.156873, -0.097702, -0.100606, -0.129337, -0.212747, -0.010612, -0.193464, -0.041722, 0.071266, -0.243175, -0.247197, 0.126327, 0.119579, 0.130543, 0.125335, 0.11148, 0.114205, 0.123854, 0.075095, 0.084369, 0.089111, 0.091661, 0.108952, 0.118329, 0.336334, 0.144273, 0.14781, 0.14135, 0.145174, 0.146784, 0.138896]"
CN(C)C(=O)CN1CC2CC[NH2+]CCC2S1(=O)=O,"[-0.229265, -0.061507, -0.229265, 0.514203, -0.656145, -0.158, -0.311806, -0.065422, -0.01431, -0.190964, -0.008475, -0.205615, -0.006515, -0.161657, -0.17754, 1.183961, -0.632229, -0.632229, 0.115354, 0.115354, 0.115354, 0.115354, 0.115354, 0.115354, 0.125277, 0.125277, 0.10107, 0.10107, 0.091464, 0.113894, 0.113894, 0.11349, 0.11349, 0.374136, 0.374136, 0.114481, 0.114481, 0.108108, 0.108108, 0.158279]"
Brc1ccc(OC(=O)NCC2=CC3CCN2CC3)cc1,"[-0.151501, 0.094418, -0.119752, -0.185636, 0.264916, -0.329949, 0.751898, -0.684467, -0.447872, -0.023048, 0.129808, -0.211752, 0.061663, -0.182504, -0.025818, -0.31215, -0.025818, -0.182504, -0.185636, -0.119752, 0.135267, 0.150174, 0.344954, 0.083996, 0.083996, 0.128805, 0.065041, 0.078041, 0.078041, 0.073905, 0.073905, 0.073905, 0.073905, 0.078041, 0.078041, 0.150174, 0.135267]"
C[NH+](C)Cc1cc(F)cc(CC([NH3+])C(=O)[O-])c1O,"[-0.24727, 0.085026, -0.24727, -0.079377, -0.006528, -0.266255, 0.292744, -0.168693, -0.261298, 0.025706, -0.216111, 0.058719, -0.432652, 0.67697, -0.801639, -0.779934, 0.179497, -0.525667, 0.143182, 0.143182, 0.143182, 0.330493, 0.143182, 0.143182, 0.143182, 0.13137, 0.13137, 0.165168, 0.156096, 0.124127, 0.124127, 0.11184, 0.372298, 0.372298, 0.372298, 0.463455]"
s1nc(OC2C3CC[NH+](C2)CC3)c(CCSC)n1,"[0.303353, -0.495411, 0.350827, -0.239989, 0.161791, -0.038392, -0.176583, -0.035905, 0.042434, -0.124053, -0.038542, -0.1764, 0.201418, -0.171413, -0.136415, -0.148936, -0.348308, -0.430244, 0.084063, 0.095487, 0.098016, 0.100857, 0.112761, 0.108125, 0.346489, 0.13591, 0.138693, 0.113628, 0.110204, 0.092254, 0.098713, 0.122275, 0.106419, 0.092435, 0.122337, 0.152409, 0.135238, 0.134454]"
O=c1cc(C(F)(F)F)oc2cc(F)cc(F)c12,"[-0.583615, 0.507371, -0.301109, 0.105697, 0.7111, -0.228807, -0.228807, -0.228807, -0.145252, 0.318455, -0.36269, 0.380232, -0.143546, -0.37698, 0.362724, -0.137632, -0.277436, 0.208163, 0.209054, 0.211883]"
S(=O)(=O)(c1ccccc1)c1c2c([nH]c1)cccc2CC[NH2+]C(C)C,"[1.102524, -0.678343, -0.643699, -0.12065, -0.08009, -0.086117, -0.060315, -0.083565, -0.081577, -0.279733, -0.040579, 0.177488, -0.241356, 0.049386, -0.197617, -0.084238, -0.190063, 0.072443, -0.20507, 0.002202, -0.234899, 0.240595, -0.399912, -0.404239, 0.128194, 0.126032, 0.122129, 0.124578, 0.128703, 0.377874, 0.140507, 0.140922, 0.112729, 0.116401, 0.10432, 0.10342, 0.103501, 0.106429, 0.301261, 0.370535, 0.081533, 0.131007, 0.127176, 0.12734, 0.128802, 0.126276, 0.137753]"
Cc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(C)c2=O)cc1,"[-0.378889, 0.164377, -0.143302, -0.15686, 0.124361, -0.008929, -0.140729, -0.076959, 0.548969, -0.656866, -0.374305, -0.045286, 0.189257, -0.188542, -0.152718, 0.075136, -0.375896, 0.493928, -0.565865, -0.139206, -0.213395, 0.570146, -0.593128, -0.15686, -0.143302, 0.122724, 0.122724, 0.122724, 0.12174, 0.134733, 0.355841, 0.095231, 0.095231, 0.049495, 0.092104, 0.092104, 0.083216, 0.083216, 0.054248, 0.054248, 0.13627, 0.13627, 0.13627, 0.134733, 0.12174]"
CC(C)(C)OC(=O)N1CC2[NH2+]CCC2C1C(=O)[O-],"[-0.432292, 0.455262, -0.432292, -0.432292, -0.350578, 0.698823, -0.656721, -0.257266, -0.080925, 0.111483, -0.225693, 0.00446, -0.183538, -0.04851, -0.022767, 0.689863, -0.809047, -0.82981, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.102353, 0.102353, 0.111646, 0.377808, 0.377808, 0.108239, 0.108239, 0.10346, 0.10346, 0.093801, 0.079597]"
C=CCC1=C(C)[C@@]2(OC1)C(=O)N(C)c1ccccc12,"[-0.357909, -0.022919, -0.152338, 0.011146, 0.002705, -0.34819, 0.126702, -0.348797, 0.03229, 0.451311, -0.606671, -0.087565, -0.206416, 0.132192, -0.192229, -0.075199, -0.128616, -0.091794, -0.082404, 0.138571, 0.138571, 0.093187, 0.10211, 0.10211, 0.126306, 0.126306, 0.126306, 0.077515, 0.077515, 0.122073, 0.122073, 0.122073, 0.129336, 0.111999, 0.10985, 0.1188]"
S1(=O)(=O)C[C@@H](C(=O)OC)[NH2+][C@@H](C(=O)OC)C1,"[1.205802, -0.648109, -0.652824, -0.39254, 0.036561, 0.585926, -0.537999, -0.219021, -0.140019, -0.254786, 0.049961, 0.581666, -0.537537, -0.21912, -0.135094, -0.396963, 0.21642, 0.211663, 0.174703, 0.119061, 0.11853, 0.130008, 0.367561, 0.372437, 0.172823, 0.117261, 0.128773, 0.117862, 0.210996, 0.216]"
CC1CCCC(C)[NH+]1C(C)(C)C(=O)N1CCCC1C(=O)[O-],"[-0.399913, 0.167943, -0.187613, -0.125347, -0.188684, 0.178026, -0.395823, -0.138605, 0.217773, -0.419057, -0.423772, 0.430629, -0.606693, -0.150158, -0.018254, -0.135921, -0.152114, 0.004968, 0.670075, -0.771571, -0.850909, 0.136518, 0.137484, 0.120811, 0.087055, 0.093214, 0.104247, 0.085835, 0.075813, 0.091967, 0.103747, 0.086821, 0.12099, 0.135369, 0.128624, 0.302532, 0.152453, 0.14313, 0.148268, 0.144964, 0.13211, 0.147282, 0.082211, 0.080493, 0.094543, 0.084342, 0.091967, 0.098818, 0.083414]"
CCC(CC)(C(=O)NCc1nc(C)sc1C)c1ccccc1,"[-0.323927, -0.12127, -0.010773, -0.12127, -0.323927, 0.536787, -0.701614, -0.386182, -0.028838, 0.11313, -0.472933, 0.281051, -0.399992, -0.029047, 0.025384, -0.355691, 0.073715, -0.14182, -0.10262, -0.112333, -0.10262, -0.14182, 0.105621, 0.105621, 0.105621, 0.078585, 0.078585, 0.078585, 0.078585, 0.105621, 0.105621, 0.105621, 0.331582, 0.091568, 0.091568, 0.145885, 0.145885, 0.145885, 0.13625, 0.13625, 0.13625, 0.108929, 0.106749, 0.106064, 0.106749, 0.108929]"
COc1cccc(OC)c1-c1n[nH]c(C(=O)[O-])c1C,"[-0.124961, -0.224636, 0.2513, -0.279401, -0.037374, -0.279401, 0.2513, -0.224636, -0.124961, -0.200409, 0.114137, -0.407002, -0.088133, -0.047892, 0.674792, -0.824544, -0.791116, 0.013272, -0.342852, 0.103971, 0.103971, 0.103971, 0.128442, 0.110566, 0.128442, 0.103971, 0.103971, 0.103971, 0.345138, 0.118701, 0.118701, 0.118701]"
[NH3+]Cc1nnc(-c2c(Cl)ccc(Cl)c2O)o1,"[-0.422169, -0.072065, 0.377492, -0.337606, -0.341872, 0.386379, -0.19219, 0.150423, -0.098112, -0.178357, -0.086554, 0.005501, -0.091792, 0.280798, -0.487603, -0.22022, 0.40687, 0.40687, 0.40687, 0.175076, 0.175076, 0.149847, 0.15324, 0.454098]"
FC(F)(F)c1c2c(cc(/C=C/C(=O)N(C)C)c1)OCO2,"[-0.254406, 0.788576, -0.254406, -0.254406, -0.233504, 0.16916, 0.169043, -0.223325, 0.094559, -0.053209, -0.260862, 0.516994, -0.716974, -0.044552, -0.226339, -0.226339, -0.146766, -0.258719, 0.223007, -0.242385, 0.157237, 0.116852, 0.143521, 0.114081, 0.114081, 0.114081, 0.114081, 0.114081, 0.114081, 0.136852, 0.097953, 0.097953]"
Cn1ncc(I)c1C(N)=[NH2+],"[-0.268709, 0.228578, -0.353335, -0.026375, -0.09023, -0.026493, -0.056434, 0.547821, -0.597268, -0.596112, 0.142611, 0.142611, 0.142611, 0.161037, 0.412497, 0.412497, 0.412345, 0.412345]"
S=C(NCC=C)/C([n+]1ccccc1)=C(/O)c1ccc([N+]([O-])=O)cc1,"[-0.573084, 0.276861, -0.260023, 0.023322, -0.068225, -0.319319, -0.140108, 0.086397, 0.059851, -0.10774, 0.014137, -0.107829, 0.068241, 0.278174, -0.458072, 0.027265, -0.106365, -0.099875, 0.055352, 0.59244, -0.416253, -0.414177, -0.095193, -0.089738, 0.327069, 0.086664, 0.084463, 0.119048, 0.143774, 0.139814, 0.174843, 0.160411, 0.156434, 0.161748, 0.162039, 0.466582, 0.15476, 0.149268, 0.145027, 0.142018]"
[O-][n+]1n(-c2c3c(ccc2)cccc3)c(C#N)c2c1cccc2,"[-0.55787, 0.371355, 0.011966, 0.068604, 0.009182, 0.072635, -0.117499, -0.083129, -0.140133, -0.135818, -0.094695, -0.073608, -0.142777, -0.020282, 0.295105, -0.484614, -0.009159, 0.047049, -0.136912, -0.081668, -0.077337, -0.111872, 0.126153, 0.123273, 0.150889, 0.121618, 0.116567, 0.118255, 0.106843, 0.14275, 0.127553, 0.123991, 0.133586]"
COCC[NH2+]CC1(Cc2ccco2)CCCCC1,"[-0.13732, -0.297966, 0.031893, -0.034235, -0.186201, -0.080268, 0.132954, -0.273002, 0.243918, -0.262942, -0.20586, 0.003073, -0.184875, -0.180854, -0.120172, -0.122016, -0.120172, -0.180854, 0.096154, 0.096154, 0.096154, 0.075387, 0.075387, 0.11848, 0.11848, 0.347658, 0.347658, 0.110374, 0.110374, 0.118821, 0.118821, 0.159324, 0.145054, 0.124469, 0.081531, 0.081531, 0.064289, 0.064289, 0.066434, 0.066434, 0.064289, 0.064289, 0.081531, 0.081531]"
O=c1[nH]c(-c2ncccc2)nc(OCC)c1CC1CC1,"[-0.706328, 0.551176, -0.378149, 0.373876, 0.146356, -0.37189, 0.103923, -0.131209, -0.03251, -0.140311, -0.513116, 0.406763, -0.212518, 0.11628, -0.363731, -0.235325, -0.123331, 0.010126, -0.244886, -0.257935, 0.349718, 0.097026, 0.132635, 0.129121, 0.133159, 0.069958, 0.067948, 0.116455, 0.11722, 0.116753, 0.087317, 0.079648, 0.077069, 0.104572, 0.108908, 0.107627, 0.107604]"
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(F)C1O,"[-0.490347, 0.663441, -0.712161, -0.413272, 0.009784, 0.293763, -0.30861, 0.030371, 0.068939, -0.151675, -0.097693, -0.112682, -0.097693, -0.151675, -0.360011, 0.075652, 0.070889, -0.612459, 0.130655, -0.206945, 0.134223, -0.60565, 0.156573, 0.156573, 0.156573, 0.348408, 0.088596, 0.056102, 0.07482, 0.07482, 0.111643, 0.105855, 0.104357, 0.105855, 0.111643, 0.064054, 0.074004, 0.074004, 0.417468, 0.072554, 0.057381, 0.431875]"
CCN(C)C(=O)C1(c2ccc(Cl)cc2)CCC1,"[-0.35106, 0.030652, -0.12895, -0.23216, 0.478406, -0.657701, 0.01139, 0.064036, -0.124301, -0.163654, 0.148849, -0.161041, -0.163654, -0.124301, -0.180593, -0.131964, -0.180593, 0.111829, 0.111829, 0.111829, 0.072015, 0.072015, 0.115116, 0.115116, 0.115116, 0.120508, 0.134084, 0.134084, 0.120508, 0.092266, 0.092266, 0.081763, 0.081763, 0.092266, 0.092266]"
COc1cccc(C2CCCN2C(=O)n2ccnc2)c1,"[-0.128401, -0.253036, 0.273443, -0.250965, -0.054317, -0.186972, 0.065149, 0.117389, -0.170028, -0.126261, -0.018225, -0.19885, 0.611666, -0.662017, -0.115137, -0.102772, -0.020608, -0.496882, 0.145528, -0.281452, 0.105864, 0.105864, 0.105864, 0.126716, 0.108938, 0.106978, 0.071343, 0.095018, 0.095018, 0.087983, 0.087983, 0.085254, 0.085254, 0.166322, 0.133807, 0.145342, 0.139201]"
S(c1ncc([N+]([O-])=O)c(C)c1[N+](=O)[O-])c1ccccc1,"[-0.06249, 0.179515, -0.313179, 0.08741, -0.047641, 0.603242, -0.393333, -0.395435, 0.171765, -0.404077, -0.08218, 0.596524, -0.367299, -0.364876, 0.062081, -0.128631, -0.086157, -0.078838, -0.086157, -0.128631, 0.153514, 0.159528, 0.159528, 0.159528, 0.126875, 0.118852, 0.114835, 0.118852, 0.126875]"
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@@H]14)[C@]1(C(O)=Nc4ccccc41)[C@H]23,"[-0.362759, -0.043862, 0.070878, -0.083422, -0.249118, -0.229802, 0.054069, -0.086589, 0.048761, -0.345621, 0.190103, -0.229299, -0.036248, -0.059518, 0.493152, -0.45137, -0.634847, 0.204073, -0.191093, -0.093581, -0.12859, -0.123471, -0.03031, -0.104684, 0.13329, 0.13329, 0.093839, 0.07993, 0.07993, 0.098026, 0.098026, 0.098026, 0.07441, 0.07804, 0.064977, 0.064977, 0.056275, 0.097371, 0.097371, 0.073701, 0.476534, 0.12048, 0.106306, 0.104023, 0.106029, 0.088296]"
CC(C)(C)C1CCN(S(=O)(=O)N2CCCC3(C2)OCCO3)CC1,"[-0.385741, 0.235078, -0.385741, -0.385741, -0.022351, -0.175476, -0.008741, -0.299061, 1.204028, -0.645383, -0.645383, -0.28556, -0.021679, -0.119457, -0.244725, 0.45517, -0.141526, -0.380063, 0.045098, 0.045098, -0.380063, -0.008741, -0.175476, 0.105742, 0.105742, 0.105742, 0.105742, 0.105742, 0.105742, 0.105742, 0.105742, 0.105742, 0.052876, 0.090772, 0.090772, 0.076191, 0.076191, 0.077067, 0.077067, 0.087265, 0.087265, 0.108464, 0.108464, 0.100425, 0.100425, 0.076898, 0.076898, 0.076898, 0.076898, 0.076191, 0.076191, 0.090772, 0.090772]"
COC(=O)c1cn(CC#N)nc1S(=O)(=O)N1CCCCC1,"[-0.1291, -0.243473, 0.613825, -0.589302, -0.172795, -0.043086, 0.210891, -0.134911, 0.35173, -0.487733, -0.29838, -0.004242, 1.141705, -0.617448, -0.617448, -0.312988, -0.00756, -0.142869, -0.121128, -0.142869, -0.00756, 0.114554, 0.114554, 0.114554, 0.20497, 0.206127, 0.206127, 0.077456, 0.077456, 0.085482, 0.085482, 0.071054, 0.071054, 0.085482, 0.085482, 0.077456, 0.077456]"
CC(C)c1nc(C2(NS(=O)(=O)CC3(C#N)CC3)CCCC2)no1,"[-0.353496, 0.029377, -0.353496, 0.402147, -0.512531, 0.299695, 0.248673, -0.604395, 1.256314, -0.64117, -0.64117, -0.39226, 0.142778, 0.310286, -0.521301, -0.231671, -0.231671, -0.207753, -0.111404, -0.111404, -0.207753, -0.303442, -0.081603, 0.118181, 0.118181, 0.118181, 0.097648, 0.118181, 0.118181, 0.118181, 0.360693, 0.198179, 0.198179, 0.148344, 0.148344, 0.148344, 0.148344, 0.093131, 0.093131, 0.071893, 0.071893, 0.071893, 0.071893, 0.093131, 0.093131]"
Clc1c(Cn2c(=S)[nH]c3n(C)c(=O)n(C)c(=O)c23)cccc1,"[-0.10495, 0.097732, 0.014791, -0.047036, -0.033259, 0.367628, -0.669394, -0.325498, 0.275069, -0.109082, -0.21387, 0.593967, -0.638459, -0.168805, -0.209017, 0.484193, -0.598551, -0.176077, -0.129546, -0.097352, -0.075775, -0.162308, 0.119071, 0.119071, 0.399084, 0.138951, 0.138951, 0.138951, 0.128905, 0.128905, 0.128905, 0.121542, 0.111796, 0.118476, 0.132991]"
OCCC1CCCC[NH+]1C(C[NH+]1CC[NH2+]CC1)c1ccco1,"[-0.638947, 0.144028, -0.238523, 0.122127, -0.188283, -0.121436, -0.15589, -0.047764, -0.07525, 0.018276, -0.121119, 0.006444, -0.08203, -0.039787, -0.199297, -0.039787, -0.08203, 0.118074, -0.193378, -0.196965, 0.0423, -0.157427, 0.43976, 0.053696, 0.053696, 0.10642, 0.10642, 0.06139, 0.103693, 0.103693, 0.08302, 0.08302, 0.103102, 0.103102, 0.12754, 0.12754, 0.333022, 0.138577, 0.149188, 0.149188, 0.341651, 0.143588, 0.143588, 0.140187, 0.140187, 0.380718, 0.380718, 0.140187, 0.140187, 0.143588, 0.143588, 0.171558, 0.154309, 0.136539]"
CCOC(=O)C([NH2+]C)c1ccnn1Cc1ccccc1,"[-0.373568, 0.126628, -0.274517, 0.587694, -0.549992, -0.046936, -0.1548, -0.204689, 0.049801, -0.260505, 0.014642, -0.38502, 0.153893, -0.109852, 0.066603, -0.144342, -0.086206, -0.104452, -0.086206, -0.144342, 0.124084, 0.124084, 0.124084, 0.081994, 0.081994, 0.125238, 0.358375, 0.358375, 0.147098, 0.147098, 0.147098, 0.166632, 0.138928, 0.120259, 0.120259, 0.116066, 0.109563, 0.10931, 0.109563, 0.116066]"
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]"
Cc1nc(C2NC(N)=Nc3nc4ccccc4n32)cs1,"[-0.4022, 0.284141, -0.478065, 0.135139, 0.253693, -0.459975, 0.653053, -0.685397, -0.752096, 0.501947, -0.695144, 0.171935, -0.178714, -0.120875, -0.117113, -0.186326, 0.104276, -0.193328, -0.245463, 0.065119, 0.14852, 0.14852, 0.14852, 0.072371, 0.387555, 0.395448, 0.395448, 0.123955, 0.104183, 0.108523, 0.118636, 0.193714]"
Clc1cc2c([nH]c(C([O-])=O)c2C2(c3ccccc3)CC2)cc1,"[-0.175718, 0.131915, -0.205175, -0.021434, 0.162507, -0.310689, 0.005687, 0.703685, -0.79593, -0.813714, -0.128488, 0.107278, 0.071431, -0.14486, -0.093073, -0.115296, -0.093364, -0.144202, -0.25571, -0.245836, -0.17556, -0.189595, 0.109216, 0.366719, 0.108366, 0.102644, 0.10527, 0.104447, 0.110519, 0.113262, 0.115205, 0.121678, 0.109182, 0.133355, 0.126276]"
Cn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O,"[-0.20237, -0.170995, 0.488503, -0.619423, -0.184394, 0.286431, -0.414613, 0.627622, -0.695767, -0.058386, -0.204053, -0.168381, -0.057211, 0.065931, -0.152062, -0.093627, -0.102075, -0.090522, -0.148033, 0.592648, -0.635804, 0.128314, 0.12274, 0.12234, 0.380365, 0.1284, 0.122001, 0.122451, 0.125461, 0.117792, 0.121643, 0.110746, 0.108444, 0.111207, 0.114677]"
CC(C)(C)OC(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1N,"[-0.431247, 0.451062, -0.431247, -0.431247, -0.335452, 0.62322, -0.589009, -0.218979, -0.060098, -0.182164, -0.028583, 0.702304, -0.809237, -0.821732, -0.211462, 0.698878, -0.796338, -0.805329, 0.303903, -0.657025, 0.125149, 0.125149, 0.125149, 0.125149, 0.125149, 0.125149, 0.125149, 0.125149, 0.125149, 0.115967, 0.115795, 0.335842, 0.335842]"
CC(C)(C)OC(=O)N1CCC(CC2(C(N)=O)CCC[NH2+]2)CC1,"[-0.436721, 0.455261, -0.436553, -0.42356, -0.34783, 0.691365, -0.686479, -0.257105, -0.004005, -0.189732, 0.040028, -0.239069, 0.135759, 0.570642, -0.689279, -0.640592, -0.204817, -0.138185, 0.005264, -0.239751, -0.17901, -0.00631, 0.125352, 0.125352, 0.125352, 0.125352, 0.125352, 0.125352, 0.125352, 0.125352, 0.125352, 0.075822, 0.075822, 0.0889, 0.0889, 0.052348, 0.105318, 0.105318, 0.397977, 0.397977, 0.114496, 0.114496, 0.093943, 0.093943, 0.109339, 0.109339, 0.369563, 0.369563, 0.0889, 0.0889, 0.075822, 0.075822]"
CC1(C)C2=[N+](CCN3c4ccccc4C(C)(C)C3(C)C2)c2ccccc21,"[-0.38005, 0.134144, -0.38005, 0.268307, 0.032073, -0.066443, -0.038831, -0.258492, 0.13298, -0.204716, -0.094703, -0.140456, -0.124024, -0.036426, 0.141919, -0.375864, -0.375864, 0.228948, -0.419232, -0.313653, 0.095153, -0.160885, -0.085116, -0.08517, -0.120095, -0.015003, 0.135072, 0.135072, 0.135072, 0.135072, 0.135072, 0.135072, 0.138136, 0.138136, 0.096034, 0.096034, 0.119029, 0.106445, 0.103794, 0.109948, 0.117136, 0.117136, 0.117136, 0.117136, 0.117136, 0.117136, 0.126746, 0.126746, 0.126746, 0.157417, 0.157417, 0.152354, 0.121468, 0.118921, 0.132926]"
[NH3+]CCC1(c2ccc3c(c2)OCCCO3)OCCO1,"[-0.449056, 0.074235, -0.287235, 0.424134, -0.035246, -0.124725, -0.192143, 0.145757, 0.142944, -0.221585, -0.290723, 0.074696, -0.209497, 0.077156, -0.285691, -0.360009, 0.041226, 0.041226, -0.360009, 0.400728, 0.400728, 0.400728, 0.086463, 0.086463, 0.121503, 0.121503, 0.11093, 0.133891, 0.13464, 0.074584, 0.074584, 0.096956, 0.096956, 0.074584, 0.074584, 0.076179, 0.076179, 0.076179, 0.076179]"
O=C(Nc1nc(-c2cccs2)n[nH]1)c1occc1Br,"[-0.606242, 0.55319, -0.425905, 0.508154, -0.586047, 0.312305, -0.066588, -0.132176, -0.116281, -0.182642, 0.078877, -0.376806, -0.191163, -0.013097, -0.124749, 0.101581, -0.241892, 0.031269, -0.003497, 0.315191, 0.130533, 0.136584, 0.168324, 0.388048, 0.157389, 0.18564]"
CCCC[C@H](CC)CNc1cccc2c1C(=N)N=C2N,"[-0.325811, -0.071995, -0.124795, -0.158105, -0.003265, -0.100433, -0.32639, -0.019468, -0.400061, 0.24075, -0.198391, -0.065664, -0.151493, -0.040296, -0.173423, 0.480668, -0.741506, -0.750709, 0.488444, -0.597742, 0.096325, 0.096325, 0.096325, 0.058533, 0.058533, 0.065636, 0.065636, 0.070029, 0.070029, 0.047879, 0.062579, 0.062579, 0.100419, 0.100419, 0.100419, 0.074911, 0.074911, 0.248164, 0.127315, 0.114022, 0.127001, 0.333121, 0.39429, 0.39429]"
CCC(CC1CCCC1)C(=O)Oc1cccc(S(C)(=O)=O)c1,"[-0.329702, -0.088466, -0.12245, -0.183309, 0.045881, -0.155597, -0.115378, -0.115378, -0.155597, 0.636908, -0.576678, -0.29677, 0.272176, -0.16671, -0.050876, -0.097292, -0.100899, 1.206323, -0.555542, -0.686888, -0.686888, -0.18631, 0.105867, 0.105867, 0.105867, 0.078961, 0.078961, 0.1006, 0.076694, 0.076694, 0.048226, 0.069178, 0.069178, 0.05982, 0.05982, 0.05982, 0.05982, 0.069178, 0.069178, 0.150768, 0.129145, 0.133571, 0.212698, 0.212698, 0.212698, 0.164137]"
Cc1cc2nc(C)c(S(C)(=O)=O)nc2cc1C,"[-0.371977, 0.140444, -0.231152, 0.18452, -0.401517, 0.311931, -0.418249, -0.030925, 1.208628, -0.556957, -0.677997, -0.677997, -0.283815, 0.166213, -0.220529, 0.127949, -0.371977, 0.127294, 0.127294, 0.127294, 0.128129, 0.141341, 0.141341, 0.141341, 0.218057, 0.218057, 0.218057, 0.133319, 0.127294, 0.127294, 0.127294]"
N#Cc1c(Br)cnc(N)c1Br,"[-0.445471, 0.3046, 0.016072, -0.00234, -0.082597, 0.077021, -0.4228, 0.42008, -0.640312, -0.070966, -0.034672, 0.124127, 0.378628, 0.378628]"
C=CC=c1c(=CC)oc2c(NCc3ccccc3)nc(C)nc12,"[-0.313754, -0.024493, -0.08796, -0.056123, 0.161297, -0.121368, -0.31698, -0.235435, 0.027091, 0.346885, -0.345071, -0.015113, 0.074726, -0.14858, -0.095145, -0.108674, -0.095145, -0.14858, -0.55121, 0.483338, -0.433952, -0.556646, 0.153587, 0.138005, 0.138005, 0.103311, 0.106592, 0.12061, 0.116714, 0.116714, 0.116714, 0.335078, 0.074829, 0.074829, 0.115392, 0.106917, 0.108457, 0.106917, 0.115392, 0.137609, 0.137609, 0.137609]"
CC(C)(CO)c1nc2ccccc2n1CCC(=O)[O-],"[-0.376311, 0.13114, -0.376311, 0.091063, -0.615861, 0.281661, -0.591428, 0.147515, -0.1705, -0.117077, -0.111784, -0.18203, 0.082126, -0.074357, -0.001061, -0.315734, 0.753993, -0.811715, -0.862472, 0.117154, 0.117154, 0.117154, 0.117154, 0.117154, 0.117154, 0.045215, 0.045215, 0.445931, 0.122951, 0.106008, 0.108328, 0.127903, 0.087536, 0.087536, 0.119797, 0.119797]"
O=C([O-])CCC1(C2CCCCC2)CCC(=O)NC1,"[-0.858795, 0.753176, -0.843539, -0.284155, -0.155875, 0.079262, -0.017482, -0.156604, -0.115745, -0.122054, -0.115745, -0.156604, -0.154318, -0.254714, 0.606724, -0.769292, -0.404489, -0.031726, 0.101986, 0.101986, 0.073201, 0.073201, 0.049601, 0.070727, 0.070727, 0.063728, 0.063728, 0.060075, 0.060075, 0.063728, 0.063728, 0.070727, 0.070727, 0.083359, 0.083359, 0.122462, 0.122462, 0.370336, 0.081026, 0.081026]"
Cc1cc(C)n2c(CNC(=O)CC3C=CCC3)nnc2n1,"[-0.420913, 0.414757, -0.33314, 0.347968, -0.438583, -0.134653, 0.278026, -0.065202, -0.397148, 0.617503, -0.693558, -0.309357, 0.069668, -0.180732, -0.122959, -0.112128, -0.14982, -0.308625, -0.463373, 0.436814, -0.511813, 0.145925, 0.145925, 0.145925, 0.170749, 0.164035, 0.164035, 0.164035, 0.119467, 0.119467, 0.313531, 0.130899, 0.130899, 0.053204, 0.10641, 0.104595, 0.073844, 0.073844, 0.075238, 0.075238]"
Nc1nc(Oc2ccccc2)c(Br)c(=O)[nH]1,"[-0.669015, 0.648236, -0.618407, 0.456575, -0.255758, 0.256333, -0.205034, -0.075053, -0.117272, -0.075053, -0.205034, -0.304528, -0.082863, 0.577999, -0.705575, -0.454732, 0.403302, 0.403302, 0.143545, 0.11347, 0.109483, 0.11347, 0.143545, 0.399066]"
N#CC(CC(=O)NCC1CCCO1)c1cccnc1,"[-0.538932, 0.350966, -0.02619, -0.298879, 0.60702, -0.704554, -0.394934, -0.062923, 0.194318, -0.189735, -0.15217, 0.069316, -0.369868, 0.031041, -0.087472, -0.13083, 0.100997, -0.415121, 0.053135, 0.146606, 0.153926, 0.153926, 0.32796, 0.093868, 0.093868, 0.047248, 0.091378, 0.091378, 0.083773, 0.083773, 0.057061, 0.057061, 0.141511, 0.133332, 0.096461, 0.111683]"
COc1cc(C(=O)N(C)c2cnn(C)c2)cc(OC)c1C,"[-0.132146, -0.218567, 0.227455, -0.298549, 0.004814, 0.516453, -0.648438, -0.101677, -0.213569, 0.077181, -0.082876, -0.431303, 0.250572, -0.26443, -0.188182, -0.298549, 0.227455, -0.218567, -0.132146, -0.071906, -0.336153, 0.106715, 0.106715, 0.106715, 0.136813, 0.118755, 0.118755, 0.118755, 0.14199, 0.13373, 0.13373, 0.13373, 0.176426, 0.136813, 0.106715, 0.106715, 0.106715, 0.114449, 0.114449, 0.114449]"
[NH3+]Cc1cccc(-c2c(F)ccc3cnccc23)c1,"[-0.450537, 0.003842, 0.062341, -0.149269, -0.081928, -0.136111, 0.085757, -0.118025, 0.267211, -0.148315, -0.209374, -0.093815, 0.005201, 0.087485, -0.436439, 0.088998, -0.176937, 0.078469, -0.190801, 0.40036, 0.40036, 0.40036, 0.11064, 0.11064, 0.122099, 0.114416, 0.121064, 0.157369, 0.127565, 0.102452, 0.095491, 0.120731, 0.128701]"
CC1=C(C(=O)[O-])C2(CC[NH+](C(C)C)CC2)OC1=O,"[-0.341453, 0.006607, -0.132062, 0.701948, -0.750112, -0.794438, 0.290944, -0.240211, -0.034499, -0.014114, 0.19821, -0.400788, -0.400788, -0.034499, -0.240211, -0.353382, 0.587792, -0.613389, 0.13142, 0.13142, 0.13142, 0.128304, 0.128304, 0.115635, 0.115635, 0.330166, 0.083884, 0.130063, 0.130063, 0.130063, 0.130063, 0.130063, 0.130063, 0.115635, 0.115635, 0.128304, 0.128304]"
O=C1Sc2ccc(S(=O)(=O)NCCO)c3cccc1c23,"[-0.460187, 0.406454, -0.092933, 0.053135, -0.108705, -0.048204, -0.163114, 1.217312, -0.6547, -0.6547, -0.527982, -0.004245, 0.11493, -0.639494, 0.079995, -0.091539, -0.080322, -0.036486, -0.069619, 0.002065, 0.151026, 0.134754, 0.362893, 0.072836, 0.072836, 0.06468, 0.06468, 0.444097, 0.122559, 0.132591, 0.135385]"
O=C(Nc1ccc2c3c(cccc13)S(=O)(=O)N2)c1ccccc1,"[-0.652902, 0.575117, -0.412952, 0.159809, -0.157087, -0.191128, 0.204659, -0.040737, -0.149697, -0.055801, -0.086068, -0.095873, 0.011349, 1.255772, -0.644501, -0.644501, -0.52703, -0.053877, -0.121145, -0.090784, -0.099697, -0.090784, -0.121145, 0.345553, 0.135783, 0.146073, 0.148266, 0.126774, 0.138427, 0.407707, 0.121673, 0.112777, 0.111519, 0.112777, 0.121673]"
CC(C)(C)c1csc2nc(-c3ccncc3)c(CC(=O)[O-])n12,"[-0.38815, 0.232387, -0.38815, -0.38815, 0.130062, -0.282052, 0.066469, 0.226444, -0.555714, 0.069007, 0.115807, -0.182948, 0.113256, -0.446634, 0.113256, -0.182948, 0.104331, -0.346429, 0.743676, -0.797504, -0.847565, -0.072799, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.117097, 0.188003, 0.134216, 0.095269, 0.095269, 0.134216, 0.131752, 0.131752]"
O=C([O-])c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1,"[-0.818508, 0.66257, -0.816991, 0.039724, -0.178591, -0.250043, 0.224689, -0.143598, 0.200915, -0.329533, -0.005614, 0.422697, -0.228249, -0.229462, 0.002977, -0.045373, -0.081606, 0.417012, -0.216191, -0.223573, -0.190711, 0.163021, 0.162441, 0.141622, 0.152541, 0.083456, 0.084379]"
COC1c2ccccc2C2(CC[NH+](CC(C)(C)[NH3+])CC2)C1O,"[-0.132666, -0.295813, 0.085271, -0.018304, -0.126792, -0.106325, -0.101069, -0.14501, 0.013201, 0.045341, -0.20068, -0.041638, 0.009273, -0.170314, 0.377751, -0.453638, -0.453638, -0.497915, -0.041638, -0.20068, 0.150521, -0.60116, 0.095796, 0.095796, 0.095796, 0.068796, 0.108132, 0.107032, 0.108089, 0.118173, 0.106771, 0.106771, 0.122062, 0.122062, 0.304472, 0.154568, 0.154568, 0.14656, 0.14656, 0.14656, 0.14656, 0.14656, 0.14656, 0.405127, 0.405127, 0.405127, 0.122062, 0.122062, 0.106771, 0.106771, 0.061427, 0.423209]"
O=C(C=C1N=C(c2ccccc2)NO1)c1ccccc1,"[-0.648063, 0.473629, -0.473505, 0.457897, -0.530796, 0.378374, -0.013331, -0.093364, -0.093878, -0.061266, -0.093878, -0.093364, -0.23301, -0.134198, -0.030155, -0.110908, -0.096985, -0.085093, -0.096985, -0.110908, 0.15954, 0.120096, 0.119783, 0.111132, 0.119783, 0.120096, 0.378791, 0.112577, 0.112138, 0.111132, 0.112138, 0.112577]"
S=P(N1C(CC)C1)(N1C(CC)C1)N1C(CC)C1,"[-0.708197, 0.962503, -0.422579, 0.107983, -0.111637, -0.326563, -0.113418, -0.422579, 0.107983, -0.111637, -0.326563, -0.113418, -0.422579, 0.107983, -0.111637, -0.326563, -0.113418, 0.077524, 0.080551, 0.080551, 0.103696, 0.103696, 0.103696, 0.115866, 0.115866, 0.077524, 0.080551, 0.080551, 0.103696, 0.103696, 0.103696, 0.115866, 0.115866, 0.077524, 0.080551, 0.080551, 0.103696, 0.103696, 0.103696, 0.115866, 0.115866]"
[O-]C(=O)C1=C(C(C)(C)C)O[C@H]2N1C(=O)[C@@H]2[C@H](O)c1nnn(C)c1,"[-0.791746, 0.709001, -0.830124, -0.127119, 0.151705, 0.220672, -0.376998, -0.380802, -0.379992, -0.276644, 0.26418, -0.33454, 0.563733, -0.507425, -0.256817, 0.231813, -0.625487, 0.071753, -0.303835, -0.25105, 0.239624, -0.267426, -0.157121, 0.107746, 0.117511, 0.114357, 0.11694, 0.113179, 0.108473, 0.110465, 0.117962, 0.113549, 0.08045, 0.165829, 0.066994, 0.454078, 0.135707, 0.15436, 0.136054, 0.200991]"
[O-]C(=O)C1=C[C@@]2(C)C(=CC1=O)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2,"[-0.818718, 0.724659, -0.820438, -0.203729, -0.064217, 0.141818, -0.374729, 0.088095, -0.299496, 0.50504, -0.608837, 0.113613, -0.377211, 0.002575, -0.11085, 0.340671, -0.50509, 0.435743, -0.518097, 0.103934, -0.370859, -0.382536, -0.07339, -0.158606, -0.168728, 0.131796, 0.127294, 0.125752, 0.127011, 0.150233, 0.13282, 0.133872, 0.128946, 0.163963, 0.117288, 0.129516, 0.124764, 0.1243, 0.114155, 0.121912, 0.071526, 0.08671, 0.098024, 0.09971, 0.089791]"
Cc1ccc(-n2nnc(C(=O)Nc3nc[nH]n3)c2C2CC2)cc1,"[-0.378505, 0.171366, -0.145518, -0.152473, 0.116648, 0.077619, -0.181287, -0.241917, -0.081053, 0.572585, -0.608597, -0.430194, 0.497545, -0.576607, 0.172732, -0.097138, -0.458328, 0.135677, -0.060014, -0.211155, -0.211155, -0.152473, -0.145518, 0.1235, 0.1235, 0.1235, 0.124182, 0.142026, 0.366292, 0.157878, 0.378051, 0.106797, 0.118957, 0.118957, 0.118957, 0.118957, 0.142026, 0.124182]"
COc1ccc(C(=O)n2nc(C)c3c2CC2C3C2(C)C)c(OC)n1,"[-0.127215, -0.228827, 0.459599, -0.299089, 0.002714, -0.257611, 0.543963, -0.577919, 0.012742, -0.424555, 0.244262, -0.381855, -0.104197, 0.116239, -0.182961, -0.104201, -0.13031, 0.195231, -0.376173, -0.376173, 0.435999, -0.224315, -0.122577, -0.512081, 0.110875, 0.110875, 0.110875, 0.154545, 0.124794, 0.134127, 0.134127, 0.134127, 0.107471, 0.107471, 0.098004, 0.10208, 0.109564, 0.109564, 0.109564, 0.109564, 0.109564, 0.109564, 0.110851, 0.110851, 0.110851]"
CN1C(=O)Cc2cc(C(C)(C)C3CC[NH2+]C3)ccc21,"[-0.209697, -0.095123, 0.5517, -0.671748, -0.314488, 0.038187, -0.182053, 0.034414, 0.166441, -0.391827, -0.391827, -0.041766, -0.186535, 0.010949, -0.188713, -0.026338, -0.134271, -0.189249, 0.105168, 0.120603, 0.120603, 0.120603, 0.158901, 0.158901, 0.123234, 0.11446, 0.11446, 0.11446, 0.11446, 0.11446, 0.11446, 0.067402, 0.093644, 0.093644, 0.096855, 0.096855, 0.37026, 0.37026, 0.101603, 0.101603, 0.110787, 0.124257]"
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]"
CC(C)(C)Oc1c(C#N)ccc(F)c1S(C)(=O)=O,"[-0.438048, 0.457934, -0.438048, -0.438048, -0.327552, 0.303557, -0.092514, 0.333178, -0.48388, -0.016647, -0.232051, 0.35666, -0.128727, -0.348139, 1.237117, -0.55498, -0.666605, -0.666605, 0.128732, 0.128732, 0.128732, 0.128732, 0.128732, 0.128732, 0.128732, 0.128732, 0.128732, 0.16522, 0.182483, 0.212369, 0.212369, 0.212369]"
CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ncccc1O,"[-0.213387, -0.166017, -0.063786, 0.001028, -0.166291, -0.01003, -0.235669, 0.693201, -0.681869, -0.364373, 0.45775, -0.436998, -0.434154, -0.426617, -0.044486, 0.225935, -0.467199, 0.058831, -0.157421, -0.193007, 0.207516, -0.499709, 0.090817, 0.106656, 0.101027, 0.076064, 0.067514, 0.064097, 0.083347, 0.08209, 0.06638, 0.081278, 0.13147, 0.126753, 0.122191, 0.12133, 0.130548, 0.1252, 0.124757, 0.123336, 0.126819, 0.08552, 0.076236, 0.08548, 0.117824, 0.14945, 0.450574]"
[NH3+]CC=C1OC(=O)c2c(O)ccc(Br)c21,"[-0.44155, 0.059825, -0.196751, 0.192911, -0.296878, 0.606068, -0.566555, -0.251088, 0.3652, -0.496352, -0.191834, -0.076405, 0.052882, -0.088907, -0.006657, 0.399602, 0.399602, 0.399602, 0.106648, 0.106648, 0.16411, 0.454375, 0.161775, 0.143729]"
s1c2[n+](c3c(cccc3)c(=O)n2C)c(-c2cc([N+]([O-])=O)ccc2)c1,"[0.214589, 0.208485, -0.040823, 0.181752, -0.127399, -0.058676, -0.08218, -0.0266, -0.162901, 0.510906, -0.542194, -0.054413, -0.242219, 0.15576, 0.040362, -0.140362, 0.062063, 0.599317, -0.414149, -0.4174, -0.092352, -0.065098, -0.089036, -0.247613, 0.133599, 0.134087, 0.139557, 0.124009, 0.151316, 0.152398, 0.150822, 0.161182, 0.144417, 0.140839, 0.154807, 0.243151]"
Cc1c(C([NH3+])C2CCCO2)cc2c(c1C)NC(=O)C2C,"[-0.378669, 0.06831, -0.058792, 0.092183, -0.446797, 0.13437, -0.177698, -0.150654, 0.073825, -0.359729, -0.177704, -0.018575, 0.11427, 0.016202, -0.359024, -0.412463, 0.588678, -0.669717, -0.084288, -0.3295, 0.127268, 0.127268, 0.127268, 0.107026, 0.385284, 0.385284, 0.385284, 0.065793, 0.090356, 0.090356, 0.08533, 0.08533, 0.057644, 0.057644, 0.127811, 0.124286, 0.124286, 0.124286, 0.385037, 0.122815, 0.116706, 0.116706, 0.116706]"
COc1cc(C=Cc2ccc(N(C)C)cc2)oc(=O)c1,"[-0.135365, -0.188183, 0.379964, -0.387809, 0.344941, -0.238394, -0.063564, 0.044141, -0.110086, -0.211475, 0.189593, -0.093065, -0.224837, -0.224837, -0.211475, -0.110086, -0.275383, 0.642368, -0.706573, -0.484853, 0.117224, 0.117224, 0.117224, 0.176229, 0.137856, 0.11785, 0.113698, 0.118992, 0.106035, 0.106035, 0.106035, 0.106035, 0.106035, 0.106035, 0.118992, 0.113698, 0.179787]"
COc1cc(OC)c(C(C)([NH3+])CC(=O)[O-])c(OC)c1,"[-0.125171, -0.234415, 0.325626, -0.416628, 0.273925, -0.184436, -0.129995, -0.27063, 0.378274, -0.426633, -0.504981, -0.377378, 0.736564, -0.83848, -0.782428, 0.273925, -0.184436, -0.129995, -0.416628, 0.108426, 0.108426, 0.108426, 0.143498, 0.108265, 0.108265, 0.108265, 0.128946, 0.128946, 0.128946, 0.373197, 0.373197, 0.373197, 0.132812, 0.132812, 0.108265, 0.108265, 0.108265, 0.143498]"
Cc1sc2ccccc2c1S(=O)(=O)N1CCC2(C1)OCCO2,"[-0.382845, 0.153739, 0.042672, 0.011625, -0.136757, -0.092853, -0.096444, -0.14163, 0.061441, -0.264604, 1.162175, -0.623737, -0.623737, -0.295227, 0.003771, -0.276265, 0.472742, -0.141492, -0.385324, 0.049673, 0.049673, -0.385324, 0.147899, 0.147899, 0.147899, 0.131136, 0.115653, 0.110683, 0.118424, 0.083669, 0.083669, 0.120518, 0.120518, 0.104159, 0.104159, 0.075612, 0.075612, 0.075612, 0.075612]"
O=C([O-])c1c(C(F)(F)F)ncnc1C(F)(F)F,"[-0.765718, 0.672602, -0.765454, -0.097311, 0.093134, 0.7452, -0.238409, -0.238409, -0.238409, -0.350963, 0.285214, -0.350963, 0.093134, 0.7452, -0.238409, -0.238409, -0.238409, 0.12638]"
Clc1cc2nc(Cc3ccc(Cl)cc3)c(O)c(C([O-])=O)c2cc1,"[-0.154099, 0.156157, -0.23922, 0.18535, -0.395469, 0.204543, -0.235402, 0.112381, -0.129151, -0.165223, 0.148401, -0.162888, -0.163221, -0.130595, 0.248376, -0.521427, -0.23099, 0.687545, -0.748576, -0.748541, 0.03834, -0.11726, -0.159308, 0.141837, 0.109278, 0.11655, 0.118383, 0.135545, 0.131909, 0.119502, 0.396684, 0.119441, 0.131146]"
CCc1cc2c(c(C([NH3+])C(C)(C)C)c1)NC(=O)CC2,"[-0.31782, -0.116434, 0.106134, -0.201126, 0.026074, 0.125166, -0.056274, 0.095294, -0.459219, 0.22013, -0.400613, -0.401566, -0.392748, -0.198909, -0.402926, 0.627991, -0.698364, -0.272067, -0.136964, 0.100722, 0.100722, 0.100722, 0.079536, 0.079536, 0.121704, 0.102681, 0.393457, 0.393457, 0.393457, 0.118887, 0.118887, 0.118887, 0.118887, 0.118887, 0.118887, 0.118887, 0.118887, 0.118887, 0.122365, 0.328784, 0.133931, 0.133931, 0.099628, 0.099628]"
CCOC(=O)c1sc(SC)c(C(C)=O)c1C,"[-0.363528, 0.125754, -0.287621, 0.6154, -0.600351, -0.221668, 0.098358, -0.041954, 0.002455, -0.357568, -0.151801, 0.569074, -0.496863, -0.544232, 0.176371, -0.372118, 0.118519, 0.118519, 0.118519, 0.070999, 0.070999, 0.150294, 0.150294, 0.150294, 0.16563, 0.16563, 0.16563, 0.134987, 0.134987, 0.134987]"
Cc1cncc(C2C([NH3+])CCC[NH+]2Cc2ccccc2)c1,"[-0.37537, 0.131819, 0.047599, -0.404525, 0.046168, -0.011325, -0.010863, 0.148139, -0.463291, -0.197424, -0.131692, -0.059436, 0.024446, -0.107568, 0.065735, -0.145302, -0.091537, -0.095985, -0.091537, -0.145302, -0.144343, 0.127027, 0.127027, 0.127027, 0.099325, 0.118443, 0.1469, 0.107448, 0.399549, 0.399549, 0.399549, 0.110719, 0.110719, 0.097211, 0.097211, 0.118425, 0.118425, 0.309168, 0.131005, 0.131005, 0.127236, 0.108655, 0.110344, 0.108655, 0.127236, 0.15374]"
C=CCN1CC2=C(C1=O)[C@H](c1c(OC)ccc3ccccc13)NC(=O)N2,"[-0.339804, -0.059132, -0.018379, -0.251972, -0.110527, 0.260256, -0.272272, 0.504915, -0.635937, 0.19154, -0.140368, 0.222392, -0.212466, -0.131534, -0.217334, -0.106235, 0.043369, -0.13863, -0.112412, -0.080065, -0.146408, 0.046536, -0.458137, 0.714405, -0.746153, -0.417643, 0.140071, 0.140071, 0.08357, 0.091333, 0.091333, 0.130922, 0.130922, 0.064303, 0.106274, 0.106274, 0.106274, 0.1294, 0.116844, 0.111228, 0.107434, 0.109761, 0.083543, 0.371469, 0.390968]"
Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1C,"[-0.3676, 0.110169, -0.173816, -0.088914, -0.196742, 0.110943, -0.206963, -0.058553, 0.032729, -0.355098, -0.047817, -0.054597, 0.409258, -0.595436, 0.291111, -0.182608, 0.556199, -0.668525, -0.479014, 0.658131, -0.695469, -0.115918, -0.203767, 0.027635, -0.358135, 0.119303, 0.119303, 0.119303, 0.111662, 0.111632, 0.121746, 0.096736, 0.096736, 0.072665, 0.115511, 0.115511, 0.115511, 0.098276, 0.098276, 0.398044, 0.12701, 0.12701, 0.12701, 0.120519, 0.120519, 0.120519]"
Cn1nccc1-c1ccc2nc(C3CC[NH+](CC4CC4)CC3)nn2c1,"[-0.260102, 0.201256, -0.439958, 0.003357, -0.279061, 0.079701, -0.001144, -0.087727, -0.180661, 0.2978, -0.580154, 0.360871, -0.042279, -0.166834, -0.031856, -0.010853, -0.059002, -0.041402, -0.230714, -0.240145, -0.034961, -0.17079, -0.470115, 0.18287, -0.044473, 0.124729, 0.131676, 0.140258, 0.131792, 0.158704, 0.136043, 0.159856, 0.101722, 0.100294, 0.097272, 0.109553, 0.116133, 0.329102, 0.107031, 0.122913, 0.105344, 0.118858, 0.117696, 0.115886, 0.115364, 0.117466, 0.11851, 0.109209, 0.093442, 0.167525]"
CCCCCC1C(O)C(=O)OC1(C(F)(F)F)C(F)(F)F,"[-0.329022, -0.074083, -0.125906, -0.123875, -0.164874, -0.077787, 0.10225, -0.568625, 0.591221, -0.518218, -0.283827, -0.091842, 0.71841, -0.225114, -0.225114, -0.225114, 0.71841, -0.225114, -0.225114, -0.225114, 0.09613, 0.09613, 0.09613, 0.061628, 0.061628, 0.070738, 0.070738, 0.076929, 0.076929, 0.088041, 0.088041, 0.121293, 0.122352, 0.451743]"
O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1(O)O,"[-0.798508, 0.68727, -0.756137, -0.130076, -0.44532, 0.242141, 0.013983, -0.12563, -0.092019, -0.093004, -0.092019, -0.12563, -0.087299, -0.170435, 0.122401, -0.160199, -0.129548, -0.18496, 0.238458, -0.501615, 0.687796, -0.691734, -0.691734, 0.108326, 0.11329, 0.109524, 0.105956, 0.109524, 0.11329, 0.129233, 0.134592, 0.137919, 0.362301, 0.42993, 0.42993]"
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]"
N#CC(C(=O)CCc1ccccc1)c1cccs1,"[-0.513874, 0.358007, -0.175808, 0.525508, -0.499171, -0.272423, -0.149662, 0.105221, -0.161726, -0.095583, -0.11732, -0.095583, -0.161726, -0.004734, -0.162172, -0.112069, -0.179007, 0.059015, 0.208875, 0.138473, 0.138473, 0.088364, 0.088364, 0.112417, 0.103347, 0.10435, 0.103347, 0.112417, 0.150554, 0.134542, 0.169583]"
CNc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.168498, -0.365098, 0.130092, -0.285396, 0.22064, -0.276404, 0.161995, -0.268053, -0.268053, -0.093445, -0.396442, 0.290643, -0.5685, 1.357752, -0.563443, -0.688718, -0.688718, 0.099171, 0.099171, 0.099171, 0.319457, 0.143832, 0.076935, 0.126875, 0.126875, 0.126875, 0.126875, 0.103103, 0.368454, 0.217618, 0.217618, 0.217618]"
Cc1nonc1-c1csc(NC(=O)c2ccco2)n1,"[-0.391011, 0.238726, -0.291709, 0.074883, -0.26816, 0.082984, 0.183613, -0.26163, 0.100047, 0.34959, -0.389988, 0.518202, -0.591631, 0.035617, -0.155474, -0.198514, 0.079471, -0.147678, -0.496835, 0.153641, 0.153641, 0.153641, 0.200886, 0.379793, 0.18231, 0.161126, 0.14446]"
COc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1OC,"[-0.140123, -0.200806, 0.131526, -0.042569, -0.220561, 0.03506, 0.174529, -0.154833, -0.070056, -0.097783, -0.114575, 0.767053, -0.256036, -0.256036, -0.256036, -0.169387, 0.407545, -0.606513, 0.026183, -0.169978, -0.128697, 0.111589, 0.111589, 0.111589, 0.15348, 0.138924, 0.125319, 0.129252, 0.127448, 0.110968, 0.110968, 0.110968]"
Cc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N,"[-0.425478, 0.341198, -0.447407, -0.385284, 0.175418, -0.00915, -0.144459, 0.312533, -0.634929, -0.232766, -0.003574, 0.622525, -0.671393, -0.72736, -0.249098, 0.144988, -0.120934, 0.098688, -0.578978, 0.151276, 0.151276, 0.151276, 0.363309, 0.363309, 0.13806, 0.388788, 0.388788, 0.151131, 0.344124, 0.344124]"
COC(=O)c1ccc(N2CCC(O)CC2)c(C#Cc2ccccc2)c1,"[-0.122464, -0.255744, 0.596563, -0.649799, -0.142971, -0.053675, -0.221604, 0.178461, -0.104286, -0.013159, -0.223552, 0.275872, -0.667928, -0.223552, -0.013159, 0.018763, -0.123892, -0.151579, 0.127967, -0.13354, -0.095727, -0.095295, -0.095727, -0.13354, -0.103171, 0.108847, 0.108847, 0.108847, 0.110778, 0.128486, 0.079329, 0.079329, 0.100972, 0.100972, 0.024896, 0.433691, 0.100972, 0.100972, 0.079329, 0.079329, 0.116044, 0.110787, 0.109035, 0.110787, 0.116044, 0.118443]"
Cc1[nH]c2c(-c3ccccn3)cnn2c(=O)c1-c1ccccc1,"[-0.417235, 0.333542, -0.317855, 0.259374, -0.195641, 0.262452, -0.192009, -0.023465, -0.156495, 0.109225, -0.445362, 0.031859, -0.3952, 0.006705, 0.499114, -0.633873, -0.254021, 0.091254, -0.146281, -0.092313, -0.1001, -0.092313, -0.146281, 0.153025, 0.153025, 0.153025, 0.364346, 0.143214, 0.118907, 0.127158, 0.091557, 0.147767, 0.11733, 0.109357, 0.109522, 0.109357, 0.11733]"
Cc1cccc(C)c1-n1nnnc1S(C)(=O)=O,"[-0.377393, 0.117931, -0.162113, -0.066527, -0.162113, 0.117931, -0.377393, -0.024303, 0.12129, -0.113677, -0.086087, -0.282386, 0.048537, 1.169409, -0.565881, -0.592606, -0.592606, 0.12939, 0.12939, 0.12939, 0.1256, 0.116599, 0.1256, 0.12939, 0.12939, 0.12939, 0.22795, 0.22795, 0.22795]"
COc1ccc(N2CCN(C(=O)CC(C)C#N)CC2)cc1,"[-0.124567, -0.266437, 0.235321, -0.226124, -0.183401, 0.146558, -0.217018, -0.03842, -0.042139, -0.150942, 0.542182, -0.663913, -0.296924, 0.062414, -0.361186, 0.356726, -0.553778, -0.043586, -0.050394, -0.172325, -0.207921, 0.099292, 0.111019, 0.098587, 0.127555, 0.116966, 0.06765, 0.088353, 0.099015, 0.08437, 0.137644, 0.141977, 0.113607, 0.12662, 0.124696, 0.125008, 0.094243, 0.083204, 0.070955, 0.095377, 0.120333, 0.129401]"
Cc1c(C(=O)N2CCC3(CCCN(C(C)C)C3=O)C2)ccn1C,"[-0.387248, 0.15467, -0.220856, 0.532763, -0.710788, -0.143062, -0.003733, -0.184006, 0.025702, -0.165032, -0.14825, -0.022708, -0.187877, 0.21906, -0.390255, -0.392756, 0.491063, -0.680634, -0.050412, -0.261586, -0.125361, 0.056968, -0.227547, 0.12708, 0.138122, 0.128735, 0.075967, 0.078926, 0.096948, 0.103826, 0.085562, 0.092843, 0.088928, 0.084107, 0.094816, 0.066194, 0.054097, 0.11283, 0.123409, 0.116811, 0.112693, 0.124605, 0.117792, 0.085253, 0.075947, 0.142271, 0.13029, 0.113401, 0.134316, 0.11612]"
Cc1ccnc(NC2CC2)c1NC(=O)c1cccnc1Cl,"[-0.367756, 0.14957, -0.261976, 0.118578, -0.498269, 0.324948, -0.396663, 0.147764, -0.261628, -0.261628, 0.014094, -0.395794, 0.571929, -0.650266, -0.135859, -0.027382, -0.13821, 0.127295, -0.420573, 0.279025, -0.100321, 0.129792, 0.129792, 0.129792, 0.126455, 0.08796, 0.268558, 0.068443, 0.119447, 0.119447, 0.119447, 0.119447, 0.366457, 0.144755, 0.139229, 0.1141]"
COCC1CC2(CCN(C(=O)c3cncc(C)c3)CC2)C[NH+]1C(C)C,"[-0.133989, -0.282001, -0.007361, 0.086584, -0.259039, 0.147221, -0.209491, -0.018288, -0.137936, 0.500375, -0.688486, -0.070907, 0.066561, -0.407589, 0.044478, 0.141872, -0.383334, -0.13348, -0.018288, -0.209491, -0.107043, -0.023938, 0.20331, -0.4013, -0.4013, 0.096869, 0.096869, 0.096869, 0.078386, 0.078386, 0.103075, 0.109169, 0.109169, 0.103096, 0.103096, 0.085336, 0.085336, 0.107458, 0.101246, 0.129189, 0.129189, 0.129189, 0.141801, 0.085336, 0.085336, 0.103096, 0.103096, 0.122066, 0.122066, 0.333706, 0.081118, 0.130551, 0.130551, 0.130551, 0.130551, 0.130551, 0.130551]"
CCn1ncc(-c2ccno2)c1C(=O)Nc1ccc(Cl)cc1,"[-0.347053, 0.004637, 0.18377, -0.332935, -0.029817, -0.099088, 0.227346, -0.283861, 0.057489, -0.297725, -0.071132, -0.060075, 0.533014, -0.585719, -0.399213, 0.243028, -0.172407, -0.149494, 0.138573, -0.155887, -0.149494, -0.172407, 0.116297, 0.116297, 0.116297, 0.092588, 0.092588, 0.154449, 0.188136, 0.164072, 0.328898, 0.135595, 0.13882, 0.13882, 0.135595]"
O=C(c1c(-c2cccs2)[nH]c2ccc(F)cc12)C1CC1,"[-0.55923, 0.531867, -0.244117, 0.158218, -0.04934, -0.150207, -0.115926, -0.191492, 0.079911, -0.311084, 0.154964, -0.158769, -0.242705, 0.278176, -0.17615, -0.286665, 0.021845, -0.147418, -0.208476, -0.208476, 0.139707, 0.12945, 0.163593, 0.365526, 0.138792, 0.142393, 0.152456, 0.135398, 0.114439, 0.114439, 0.114439, 0.114439]"
O=C(Oc1cc2c(cc1)C[C@@H]1[N@H+](C)CC[C@@]2(C)[C@]1(OC(=O)C)C)C,"[-0.607799, 0.732338, -0.302282, 0.254032, -0.241794, 0.019139, 0.035549, -0.11446, -0.202123, -0.227184, 0.030143, 0.019117, -0.232658, -0.046046, -0.194532, 0.079233, -0.383157, 0.268281, -0.331181, 0.727798, -0.60004, -0.518431, -0.436174, -0.514791, 0.139731, 0.119686, 0.143369, 0.121772, 0.124535, 0.125347, 0.344053, 0.131221, 0.154681, 0.141371, 0.111805, 0.103659, 0.096287, 0.117806, 0.126642, 0.119876, 0.121238, 0.179555, 0.172254, 0.157019, 0.140549, 0.137492, 0.141596, 0.165896, 0.167905, 0.181677]"
Brc1c2c(ncnc2NO)n(COC(CO)CO)c1,"[-0.106945, 0.00111, -0.191121, 0.314994, -0.521681, 0.283958, -0.557443, 0.382727, -0.223787, -0.432507, -0.061636, 0.158958, -0.318927, 0.129967, 0.070862, -0.619526, 0.070862, -0.619526, -0.088719, 0.089156, 0.33169, 0.429726, 0.075224, 0.075224, 0.057933, 0.060995, 0.060995, 0.438673, 0.060995, 0.060995, 0.438673, 0.1481]"
Cc1cccc2cc(C3NC(=O)c4cccnc4N3)c(Cl)nc12,"[-0.369616, 0.099581, -0.149005, -0.088517, -0.143549, 0.032569, -0.097111, -0.08668, 0.292225, -0.451515, 0.578537, -0.704345, -0.225509, -0.003191, -0.205941, 0.140673, -0.512303, 0.394853, -0.43118, 0.279475, -0.101041, -0.430946, 0.159033, 0.119202, 0.118212, 0.124484, 0.119596, 0.113905, 0.117107, 0.145377, 0.078214, 0.380444, 0.119164, 0.127272, 0.098279, 0.362249]"
[NH3+]CC(Cc1nc(C(=O)[O-])c2ccccn12)C(=O)[O-],"[-0.42801, 0.031243, -0.132947, -0.217709, 0.267344, -0.461806, -0.08211, 0.67433, -0.823723, -0.837565, 0.112278, -0.151786, -0.079446, -0.154259, -0.000132, -0.007279, 0.695289, -0.801278, -0.801719, 0.382569, 0.382569, 0.382569, 0.098746, 0.098746, 0.104816, 0.113305, 0.113305, 0.131293, 0.122648, 0.134099, 0.134623]"
Cc1nn(-c2ccc(Cl)cc2)c2nc(N)nc(N)c12,"[-0.396474, 0.284457, -0.442676, 0.05772, 0.159515, -0.156271, -0.143754, 0.137939, -0.157321, -0.143754, -0.156271, 0.322161, -0.612899, 0.634189, -0.6927, -0.691097, 0.522962, -0.64267, -0.331812, 0.140186, 0.140186, 0.140186, 0.114965, 0.137694, 0.137694, 0.114965, 0.380819, 0.380819, 0.380618, 0.380618]"
O(c1c(OC)c2c(c3c4[n+](c2)CCC4CCC3)cc1OC)C,"[-0.223527, 0.023889, 0.15407, -0.17313, -0.12766, -0.097102, 0.091813, 0.008023, 0.098244, 0.076354, 0.032637, -0.040969, -0.176025, -0.004013, -0.144897, -0.120712, -0.156149, -0.317853, 0.223045, -0.171298, -0.136939, -0.145312, 0.106339, 0.105823, 0.108341, 0.163845, 0.117132, 0.107459, 0.096779, 0.104151, 0.085926, 0.079827, 0.078011, 0.07283, 0.082403, 0.106323, 0.100876, 0.145967, 0.119774, 0.115689, 0.116201, 0.115284, 0.099165, 0.099363]"
Cc1ccc2cccc(S(=O)(=O)NC3(CO)CCC3)c2n1,"[-0.414493, 0.356411, -0.192098, -0.071275, 0.029695, -0.091376, -0.094458, -0.047078, -0.193151, 1.225518, -0.657866, -0.657866, -0.592338, 0.261052, 0.045853, -0.597324, -0.227387, -0.127367, -0.227387, 0.2031, -0.441838, 0.136407, 0.136407, 0.136407, 0.1372, 0.135204, 0.125891, 0.129665, 0.119651, 0.36383, 0.071855, 0.071855, 0.411892, 0.093799, 0.093799, 0.080109, 0.080109, 0.093799, 0.093799]"
O=S(=O)(c1ccc2ccccc2c1)C1(c2ccccc2)OCCO1,"[-0.625548, 0.987764, -0.625548, -0.108888, -0.097306, -0.121887, 0.082434, -0.149596, -0.076057, -0.092282, -0.13279, 0.067763, -0.099755, 0.268704, -0.041992, -0.10511, -0.090414, -0.085584, -0.090414, -0.10511, -0.311051, 0.046696, 0.046696, -0.311051, 0.126493, 0.127558, 0.120934, 0.115386, 0.115386, 0.123668, 0.129334, 0.110553, 0.111937, 0.108716, 0.111937, 0.110553, 0.089469, 0.089469, 0.089469, 0.089469]"
c1ccc(C(c2nccs2)[NH+]2CC[NH2+]CC2)nc1,"[-0.142597, -0.019524, -0.169235, 0.179065, -0.025229, 0.122296, -0.383224, 0.039211, -0.207984, 0.110304, -0.033066, -0.071096, -0.035295, -0.190397, -0.035295, -0.071096, -0.378803, 0.108454, 0.134034, 0.128518, 0.153326, 0.156872, 0.134268, 0.189733, 0.3204, 0.142192, 0.142192, 0.139541, 0.139541, 0.378091, 0.378091, 0.139541, 0.139541, 0.142192, 0.142192, 0.103245]"
CCOC(=O)c1sc(S(C)(=O)=O)nc1C(F)(F)F,"[-0.363833, 0.127057, -0.273331, 0.606009, -0.543643, -0.16364, 0.27576, -0.028044, 1.221841, -0.559101, -0.659861, -0.659861, -0.26265, 0.03485, 0.763171, -0.243091, -0.243091, -0.243091, 0.120899, 0.120899, 0.120899, 0.076177, 0.076177, 0.233165, 0.233165, 0.233165]"
Cc1nn(C2CCCC2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.396334, 0.257985, -0.402024, 0.051544, 0.116573, -0.178694, -0.11342, -0.11342, -0.178694, 0.302197, -0.240651, 0.643179, -0.596013, -0.310093, 0.003493, 0.759866, -0.238628, -0.238628, -0.238628, -0.209566, 0.139407, 0.139407, 0.139407, 0.083953, 0.084724, 0.084724, 0.070868, 0.070868, 0.070868, 0.070868, 0.084724, 0.084724, 0.195409]"
O=c1[nH]n2c(-c3ccccc3)nc([O-])c2c2ccccc12,"[-0.675713, 0.540725, -0.308408, 0.100598, 0.222627, 0.019208, -0.123821, -0.094246, -0.097606, -0.094246, -0.123821, -0.747339, 0.460616, -0.795236, -0.158583, 0.092072, -0.153314, -0.056058, -0.139389, -0.077594, -0.133871, 0.347999, 0.111751, 0.111533, 0.107808, 0.111533, 0.111751, 0.109802, 0.111127, 0.111474, 0.108621]"
O=C1OCC2=C1CC[C@]1(C)C3=C[C@@H]4O[C@]4(C(C)C)[C@@H](O)[C@@]34O[C@H]4C[C@@H]21,"[-0.634525, 0.593705, -0.330074, -0.008256, 0.084689, -0.129862, -0.119935, -0.181213, 0.133518, -0.381289, -0.000755, -0.185344, 0.096445, -0.401048, 0.141812, 0.056556, -0.360269, -0.360269, 0.12511, -0.600625, 0.132539, -0.361015, 0.114226, -0.196899, -0.062329, 0.129816, 0.129816, 0.098218, 0.098218, 0.087939, 0.087939, 0.114767, 0.114767, 0.114767, 0.129284, 0.097563, 0.065117, 0.110026, 0.110026, 0.110026, 0.110026, 0.110026, 0.110026, 0.068526, 0.434849, 0.08334, 0.108573, 0.108573, 0.102874]"
O1Cc2c(cc3c(c2)C(c2ccc(N)cc2)=NN=C(C)C3)C1,"[-0.363766, 0.034875, 0.024536, 0.05171, -0.202167, 0.10511, -0.032602, -0.146998, 0.198831, -0.040963, -0.097606, -0.230501, 0.316909, -0.706793, -0.235259, -0.102315, -0.328333, -0.378366, 0.353307, -0.420354, -0.251616, 0.033377, 0.07832, 0.076128, 0.134545, 0.125137, 0.108025, 0.125045, 0.359838, 0.357488, 0.13011, 0.102853, 0.144092, 0.144371, 0.127968, 0.123408, 0.12463, 0.078832, 0.078191]"
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]"
Cc1nn(C)cc1COC(=O)c1cc2ccccc2oc1=O,"[-0.382275, 0.224957, -0.512024, 0.23888, -0.261041, -0.130008, -0.119781, 0.064948, -0.275476, 0.632644, -0.608418, -0.253239, 0.022798, -0.035299, -0.090633, -0.121029, -0.029169, -0.211831, 0.267754, -0.251576, 0.623716, -0.621994, 0.131379, 0.131379, 0.131379, 0.12985, 0.12985, 0.12985, 0.160337, 0.091201, 0.091201, 0.159606, 0.135816, 0.124209, 0.125926, 0.156113]"
Nn1c(SCc2nnnn2C2CC2)nnc1-c1cccs1,"[-0.559412, 0.123513, 0.165853, -0.019079, -0.226837, 0.289544, -0.35559, -0.119563, -0.158504, 0.087896, 0.052444, -0.239566, -0.239566, -0.3512, -0.380476, 0.225625, -0.068511, -0.129685, -0.113113, -0.180432, 0.079791, 0.346332, 0.346332, 0.159404, 0.159404, 0.114339, 0.138006, 0.138006, 0.138006, 0.138006, 0.131009, 0.137919, 0.170106]"
CCNC(=O)C1CCC(C)(c2ncnn2C2CCCCC2)C1(C)C,"[-0.357413, 0.083156, -0.423419, 0.575636, -0.69053, -0.158974, -0.139629, -0.177652, 0.066926, -0.380501, 0.25537, -0.48568, 0.141508, -0.403442, 0.074107, 0.099666, -0.182047, -0.113998, -0.131368, -0.113998, -0.182047, 0.196403, -0.383974, -0.383974, 0.115336, 0.115336, 0.115336, 0.06245, 0.06245, 0.33349, 0.091916, 0.085284, 0.085284, 0.088401, 0.088401, 0.122868, 0.122868, 0.122868, 0.137141, 0.060586, 0.082885, 0.082885, 0.072682, 0.072682, 0.071382, 0.071382, 0.072682, 0.072682, 0.082885, 0.082885, 0.106804, 0.106804, 0.106804, 0.106804, 0.106804, 0.106804]"
CC(C)(C)OC(=O)N1CC2(CCC1C(=O)[O-])CC2,"[-0.433605, 0.4596, -0.433605, -0.433605, -0.365805, 0.69191, -0.617541, -0.266489, -0.06888, 0.13932, -0.166059, -0.162554, -0.004791, 0.690674, -0.817206, -0.844049, -0.271222, -0.271222, 0.125517, 0.125517, 0.125517, 0.125517, 0.125517, 0.125517, 0.125517, 0.125517, 0.125517, 0.083004, 0.083004, 0.083153, 0.083153, 0.080718, 0.080718, 0.094869, 0.114214, 0.114214, 0.114214, 0.114214]"
COc1c(C(=O)[O-])c2cccc(Cl)c2[nH]c1=O,"[-0.128584, -0.248807, 0.059916, -0.111305, 0.709293, -0.794609, -0.777239, 0.002655, -0.117452, -0.092219, -0.13442, 0.050687, -0.102496, 0.150995, -0.350315, 0.501776, -0.665978, 0.116594, 0.097834, 0.097835, 0.117899, 0.126234, 0.141049, 0.350657]"
CC(CC(=O)Oc1ccccc1S(=O)(=O)[O-])CC(C)(C)C,"[-0.36591, 0.113255, -0.336174, 0.701021, -0.629649, -0.320589, 0.270237, -0.193704, -0.047391, -0.10223, -0.064948, -0.21473, 1.297177, -0.746207, -0.746207, -0.772155, -0.215507, 0.270603, -0.388438, -0.388438, -0.388438, 0.108825, 0.108825, 0.108825, 0.048212, 0.131141, 0.131141, 0.153927, 0.122078, 0.124065, 0.130085, 0.077904, 0.077904, 0.105055, 0.105055, 0.105055, 0.105055, 0.105055, 0.105055, 0.105055, 0.105055, 0.105055]"
Cc1nc(C)c(CN(c2ccc(Cl)cc2F)S(C)(=O)=O)s1,"[-0.400914, 0.285842, -0.507059, 0.243595, -0.384936, -0.104645, -0.017133, -0.344265, 0.04799, -0.099068, -0.171535, 0.187773, -0.129466, -0.291891, 0.25149, -0.134554, 1.269512, -0.564114, -0.65042, -0.65042, 0.002904, 0.147008, 0.147008, 0.147008, 0.128427, 0.128427, 0.128427, 0.111242, 0.111242, 0.128527, 0.143522, 0.180256, 0.220074, 0.220074, 0.220074]"
CC(C)(C)OC(=O)N1CCOC(C2CCCCC2[NH3+])C1,"[-0.433664, 0.455092, -0.433664, -0.433664, -0.348297, 0.692871, -0.67837, -0.232167, -0.058879, 0.047565, -0.328042, 0.151622, -0.104355, -0.148937, -0.131853, -0.122969, -0.192813, 0.179057, -0.485152, -0.090378, 0.126443, 0.126443, 0.126443, 0.126443, 0.126443, 0.126443, 0.126443, 0.126443, 0.126443, 0.088546, 0.088546, 0.075442, 0.075442, 0.040709, 0.095177, 0.080312, 0.080312, 0.075257, 0.075257, 0.072628, 0.072628, 0.090167, 0.090167, 0.068883, 0.398677, 0.398677, 0.398677, 0.096753, 0.096753]"
S1/C(=C\CO)[C@H](C([O-])=O)N2C(=O)[C@H]([C@@H](O)C)[C@@H]12,"[-0.101888, 0.017446, -0.212245, 0.152462, -0.644132, -0.034104, 0.687524, -0.781985, -0.819875, -0.239928, 0.535336, -0.535222, -0.24671, 0.305202, -0.633796, -0.400656, 0.076477, 0.121311, 0.056665, 0.056324, 0.441558, 0.121101, 0.14107, 0.03696, 0.422026, 0.124073, 0.123114, 0.128406, 0.103484]"
O=S(=O)(NCc1cccnc1)c1cc(Cl)cc(Cl)c1O,"[-0.644212, 1.248599, -0.669871, -0.524592, 0.004244, 0.039933, -0.078219, -0.140103, 0.103918, -0.427088, 0.061645, -0.200131, -0.132721, 0.148986, -0.122603, -0.173529, 0.034991, -0.071794, 0.279352, -0.485381, 0.358592, 0.079598, 0.079598, 0.132402, 0.130779, 0.094196, 0.10304, 0.144869, 0.17674, 0.448766]"
Cn1cccc1C(O)CNC(=O)NC1CCC[NH+](C2CCCCC2)C1,"[-0.228708, 0.076735, -0.127247, -0.252509, -0.273815, 0.013741, 0.202679, -0.627288, -0.032345, -0.468668, 0.698554, -0.730758, -0.520962, 0.167159, -0.202806, -0.138722, -0.044968, -0.041463, 0.113119, -0.193106, -0.115345, -0.131382, -0.115345, -0.193106, -0.109691, 0.117333, 0.117333, 0.117333, 0.130759, 0.134243, 0.141595, 0.067082, 0.432872, 0.075826, 0.075826, 0.34675, 0.352604, 0.061627, 0.099022, 0.099022, 0.091364, 0.091364, 0.115985, 0.115985, 0.322926, 0.091036, 0.095293, 0.095293, 0.074596, 0.074596, 0.070482, 0.070482, 0.074596, 0.074596, 0.095293, 0.095293, 0.128921, 0.128921]"
O=C1N=C(O)/C(=C\NNC(=O)CCCC)C(=O)N1c1ccccc1,"[-0.689646, 0.706905, -0.704719, 0.568862, -0.486214, -0.344772, 0.144616, -0.05636, -0.313691, 0.593778, -0.604853, -0.283895, -0.10654, -0.071954, -0.327676, 0.549113, -0.638137, -0.282527, 0.190619, -0.171702, -0.089039, -0.098993, -0.089039, -0.171702, 0.492905, 0.170048, 0.310871, 0.366565, 0.132508, 0.132508, 0.070973, 0.070973, 0.06477, 0.06477, 0.098165, 0.098165, 0.098165, 0.134522, 0.113702, 0.109729, 0.113702, 0.134522]"
CCSc1cc(C2=CC(c3cccs3)=NC(=O)C2C#N)c(C)o1,"[-0.315691, -0.078087, -0.096545, 0.170925, -0.308547, -0.107954, 0.174819, -0.264372, 0.351029, -0.074648, -0.0934, -0.113322, -0.13264, 0.094986, -0.578019, 0.619546, -0.630433, -0.204409, 0.362436, -0.49963, 0.298964, -0.423984, -0.178414, 0.114996, 0.114996, 0.114996, 0.103295, 0.103295, 0.177942, 0.139793, 0.148648, 0.13808, 0.178726, 0.237049, 0.151858, 0.151858, 0.151858]"
C[NH+]1CCCC1C1CCCN1C(=O)C(C)(C)n1cc(Cl)cn1,"[-0.25357, 0.050099, -0.049272, -0.144844, -0.173783, 0.05997, 0.072969, -0.175418, -0.133239, -0.024294, -0.16342, 0.447738, -0.614041, 0.196176, -0.406308, -0.418056, 0.145691, -0.133387, 0.033558, -0.100489, -0.082511, -0.36113, 0.146181, 0.141548, 0.145777, 0.345208, 0.116808, 0.108981, 0.099004, 0.090031, 0.095762, 0.099935, 0.091296, 0.063633, 0.099558, 0.095517, 0.093765, 0.083785, 0.080918, 0.089245, 0.131434, 0.143226, 0.130664, 0.134138, 0.143055, 0.137405, 0.168321, 0.152365]"
O=C(Nc1cc(-c2ccc(C(O)(c3nc[nH]c3)C)cc2)ccc1)C,"[-0.738624, 0.676128, -0.446519, 0.234515, -0.239119, 0.079557, 0.045926, -0.134985, -0.132579, 0.02133, 0.329916, -0.639032, 0.067384, -0.546881, 0.13724, -0.220305, -0.107068, -0.425834, -0.129666, -0.133415, -0.15872, -0.076732, -0.191638, -0.490611, 0.377456, 0.134863, 0.109078, 0.108253, 0.439748, 0.120978, 0.370796, 0.141193, 0.117794, 0.127396, 0.129504, 0.107023, 0.108779, 0.110983, 0.113665, 0.123425, 0.152122, 0.157013, 0.169665]"
O=c1cc[nH]c(N2CCc3sccc3C2C2CC2)n1,"[-0.756294, 0.620537, -0.36739, 0.151905, -0.338781, 0.511385, -0.208222, -0.017723, -0.166718, -0.008148, 0.03073, -0.197514, -0.157123, -0.017642, 0.098163, -0.057779, -0.233762, -0.233762, -0.643004, 0.158333, 0.145184, 0.377046, 0.102201, 0.102201, 0.104034, 0.104034, 0.161028, 0.134044, 0.071426, 0.086008, 0.1114, 0.1114, 0.1114, 0.1114]"
C[NH+]1CCN(C(Nc2ccccc2)=[NH+]Cc2ccc(Cl)cc2)CC1,"[-0.254748, 0.040801, -0.065506, -0.056166, -0.146025, 0.487183, -0.405109, 0.21575, -0.167642, -0.06845, -0.09606, -0.075285, -0.192202, -0.419946, -0.024445, 0.050948, -0.118301, -0.150009, 0.152568, -0.149321, -0.157462, -0.125364, -0.066589, -0.068052, 0.143938, 0.15153, 0.141852, 0.346445, 0.13579, 0.146724, 0.113376, 0.129097, 0.368124, 0.133813, 0.104401, 0.109313, 0.110641, 0.146648, 0.312178, 0.098973, 0.103972, 0.127559, 0.132, 0.136248, 0.121583, 0.12696, 0.137492, 0.134708, 0.14607]"
COc1ccc(-c2cc(N)c(=O)oc2C)cc1OC,"[-0.134403, -0.193655, 0.144464, -0.218222, -0.14643, 0.075486, -0.087429, -0.170575, 0.116385, -0.680586, 0.534956, -0.659542, -0.24197, 0.276808, -0.414046, -0.256225, 0.155108, -0.246028, -0.123774, 0.101228, 0.101228, 0.101228, 0.132782, 0.11628, 0.150428, 0.352643, 0.352643, 0.139832, 0.139832, 0.139832, 0.138039, 0.101228, 0.101228, 0.101228]"
C=CC[NH2+][C@@](C)(C(=O)OCC)c1cccc(O)c1,"[-0.298379, -0.065656, -0.006305, -0.245439, 0.134913, -0.421829, 0.544096, -0.552619, -0.249639, 0.119956, -0.362037, 0.039653, -0.189802, -0.051179, -0.246569, 0.346432, -0.565146, -0.25742, 0.143986, 0.143986, 0.11218, 0.120836, 0.120836, 0.3567, 0.3567, 0.152442, 0.152442, 0.152442, 0.078576, 0.078576, 0.121017, 0.121017, 0.121017, 0.119229, 0.11562, 0.147271, 0.468563, 0.143528]"
Cc1nc(Br)c2noc(C(=O)[O-])c2n1,"[-0.446103, 0.510202, -0.421762, 0.281412, -0.057293, 0.05062, -0.23079, 0.012386, 0.030357, 0.681002, -0.774301, -0.784751, 0.137503, -0.449089, 0.149014, 0.15039, 0.161203]"
Cc1nn(C)c(OC2CC(C)CC(C)(C)C2)c1N,"[-0.370545, 0.155664, -0.54184, 0.139371, -0.235101, 0.144949, -0.311206, 0.211868, -0.232781, 0.091636, -0.362936, -0.220641, 0.23355, -0.38937, -0.38937, -0.254863, 0.016557, -0.686776, 0.127805, 0.127805, 0.127805, 0.124838, 0.124838, 0.124838, 0.053878, 0.088276, 0.088276, 0.048107, 0.102839, 0.102839, 0.102839, 0.079504, 0.079504, 0.107342, 0.107342, 0.107342, 0.107342, 0.107342, 0.107342, 0.090319, 0.090319, 0.336575, 0.336575]"
S(=O)(=O)(OCC(c1ccccc1)c1ccccc1)N,"[1.424397, -0.661103, -0.661103, -0.391181, 0.0656, -0.075088, 0.076758, -0.155021, -0.093107, -0.113735, -0.093107, -0.155021, 0.076758, -0.155021, -0.093107, -0.113735, -0.093107, -0.155021, -0.806077, 0.075098, 0.075098, 0.092976, 0.110993, 0.107125, 0.107031, 0.107125, 0.110993, 0.110993, 0.107125, 0.107031, 0.107125, 0.110993, 0.420656, 0.420656]"
NC(=O)c1c(F)cccc1Oc1cc(F)ccc1N,"[-0.690059, 0.660046, -0.691768, -0.276068, 0.301505, -0.154819, -0.257908, -0.022846, -0.237732, 0.271509, -0.256041, 0.15943, -0.328702, 0.283036, -0.173657, -0.236618, -0.177942, 0.180938, -0.698138, 0.397776, 0.397776, 0.15525, 0.124516, 0.143804, 0.154968, 0.144322, 0.135315, 0.346053, 0.346053]"
Cn1nc(C(F)(F)F)cc1COc1ccncn1,"[-0.259684, 0.211014, -0.372277, -0.046311, 0.769771, -0.258228, -0.260069, -0.243086, -0.276168, 0.107183, 0.007128, -0.222743, 0.465458, -0.295212, 0.170876, -0.484526, 0.29754, -0.493246, 0.140229, 0.140229, 0.140229, 0.173421, 0.101293, 0.101293, 0.175636, 0.110415, 0.099833]"
COc1ccc(N(C)c2cncc(C(=O)[O-])c2)cc1,"[-0.127746, -0.259796, 0.244167, -0.217189, -0.163692, 0.145883, -0.158317, -0.221369, 0.141667, 0.021414, -0.413431, 0.081762, -0.088876, 0.696252, -0.818593, -0.81332, -0.134343, -0.163692, -0.217189, 0.104392, 0.104392, 0.104392, 0.129741, 0.120773, 0.110766, 0.110766, 0.110766, 0.097933, 0.087897, 0.134078, 0.120773, 0.129741]"
Fc1c(=O)n(C(=O)OC)c(=O)n(C(=O)NCCCCCCCC)c1,"[-0.11319, 0.063014, 0.488156, -0.54809, -0.353037, 0.749599, -0.561762, -0.235876, -0.129496, 0.652183, -0.603616, -0.222286, 0.664154, -0.641629, -0.396057, 0.037225, -0.157838, -0.123164, -0.123376, -0.129009, -0.124842, -0.067987, -0.330408, -0.014496, 0.125129, 0.125129, 0.125129, 0.387371, 0.082495, 0.082495, 0.082377, 0.082377, 0.068298, 0.068298, 0.06811, 0.06811, 0.062734, 0.062734, 0.062127, 0.062127, 0.058056, 0.058056, 0.094933, 0.094933, 0.094933, 0.205877]"
OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCC2,"[-0.591272, 0.418548, -0.133411, -0.139109, -0.112982, -0.181587, 0.092382, -0.13391, -0.123921, 0.165439, -0.1709, -0.079169, -0.095478, -0.079169, -0.1709, 0.383809, -0.208016, -0.01157, -0.152844, -0.105531, -0.238599, 0.446199, 0.149048, 0.136165, 0.170207, 0.140459, 0.140459, 0.140882, 0.116259, 0.115272, 0.116259, 0.140882, 0.093081, 0.093081, 0.096239, 0.096239, 0.091833, 0.091833, 0.146894, 0.146894]"
O=c1c(-c2cc(O)on2)c(O)n(-c2ccccc2)c2ccccc12,"[-0.642765, 0.421081, -0.307287, 0.275909, -0.456408, 0.500857, -0.511827, -0.141183, -0.396931, 0.449844, -0.482023, -0.183555, 0.142766, -0.158637, -0.076066, -0.085846, -0.076066, -0.158637, 0.185756, -0.184625, -0.051436, -0.113836, -0.078373, -0.118489, 0.192595, 0.496735, 0.442717, 0.145714, 0.119894, 0.117474, 0.119894, 0.145714, 0.123474, 0.116211, 0.117464, 0.109893]"
O=C1N2C(=N/C1=C\c1occc1)N(Cc1ccccc1)C=C2N,"[-0.575798, 0.503691, -0.25838, 0.404822, -0.619472, 0.085805, -0.202666, 0.222565, -0.17621, 0.054256, -0.201032, -0.212304, -0.079037, -0.055383, 0.067912, -0.147528, -0.090804, -0.103106, -0.090804, -0.147528, -0.304902, 0.359174, -0.698584, 0.149228, 0.135391, 0.154324, 0.167894, 0.103834, 0.103834, 0.111448, 0.108022, 0.105373, 0.108022, 0.111448, 0.167487, 0.369505, 0.369505]"
CNc1cc(I)c(OC2CC2)cn1,"[-0.162166, -0.441465, 0.381732, -0.249339, 0.012225, -0.053714, 0.160937, -0.274055, 0.165718, -0.26425, -0.268337, 0.012125, -0.466412, 0.082192, 0.109297, 0.099006, 0.302182, 0.154301, 0.080158, 0.13225, 0.120077, 0.131399, 0.121807, 0.11433]"
Fc1c(Nn2c3c(cc(OC(=O)NC)cc3)c(C)c2)ccnc1,"[-0.1327, 0.151484, 0.143455, -0.2875, 0.043409, 0.076061, -0.015346, -0.240411, 0.237058, -0.316191, 0.737108, -0.737391, -0.403813, -0.154812, -0.206767, -0.154712, 0.051158, -0.349452, -0.166282, -0.224825, 0.092007, -0.436999, -0.013191, 0.334129, 0.14712, 0.368348, 0.094499, 0.09472, 0.119171, 0.135549, 0.126758, 0.116253, 0.121484, 0.116988, 0.150904, 0.156147, 0.099147, 0.127437]"
O=c1n(CC(=O)C)c(=O)c2nc[nH]c2n1CCC,"[-0.632528, 0.595163, -0.216241, -0.172033, 0.586053, -0.550588, -0.489265, 0.499286, -0.613909, -0.098939, -0.478653, 0.200854, -0.291181, 0.270253, -0.173767, -0.020134, -0.104321, -0.321498, 0.153068, 0.146727, 0.172541, 0.169508, 0.149867, 0.149299, 0.382728, 0.097761, 0.113905, 0.079891, 0.081369, 0.104306, 0.103747, 0.106728]"
CSc1nsc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)n1,"[-0.348291, -0.023187, 0.349554, -0.490838, 0.157321, 0.362215, -0.376303, 0.526913, -0.503203, 0.176159, -0.334279, 0.485465, -0.587511, -0.212021, 0.199439, -0.374621, -0.244318, 0.222051, -0.37964, -0.291974, 0.268592, -0.164358, -0.510367, 0.145011, 0.141904, 0.170203, 0.392632, 0.200524, 0.126278, 0.120751, 0.125601, 0.126769, 0.12669, 0.13142, 0.126747, 0.158672]"
CCN(C(=O)c1n[nH]c2ccnn2c1=O)c1cccc(C)c1,"[-0.350428, 0.02872, -0.188853, 0.510453, -0.63862, -0.103351, -0.127388, -0.119577, 0.260829, -0.313868, 0.08148, -0.374892, 0.01374, 0.461013, -0.551873, 0.181418, -0.193296, -0.072978, -0.170298, 0.174278, -0.373078, -0.233915, 0.115095, 0.115095, 0.115095, 0.08589, 0.08589, 0.388712, 0.189336, 0.152748, 0.130807, 0.11109, 0.115614, 0.121037, 0.121037, 0.121037, 0.132]"
NC1=Nc2nc3cc4c(cc3n2C(c2ccco2)N1)OCCCO4,"[-0.67035, 0.649229, -0.75659, 0.496064, -0.684787, 0.177262, -0.280989, 0.140146, 0.133911, -0.283971, 0.106212, -0.207156, 0.231699, 0.11006, -0.220477, -0.206405, 0.026844, -0.152103, -0.481287, -0.296469, 0.080271, -0.209463, 0.075268, -0.286435, 0.39795, 0.39795, 0.149677, 0.150452, 0.113039, 0.161125, 0.149195, 0.131431, 0.379234, 0.071909, 0.071909, 0.095914, 0.095914, 0.071909, 0.071909]"
Cc1cc(I)nc(CC[NH3+])c1,"[-0.382295, 0.241686, -0.245624, 0.220078, -0.129424, -0.409481, 0.296358, -0.239246, 0.067006, -0.457614, -0.267793, 0.131518, 0.131518, 0.131518, 0.148244, 0.119565, 0.119565, 0.087594, 0.087594, 0.402953, 0.402953, 0.402953, 0.140375]"
CC(C)c1ccc(N2CC(CO)CC(C[NH+]3CCOCC3)C2)nn1,"[-0.358658, 0.060714, -0.358658, 0.189566, -0.100466, -0.165739, 0.308817, -0.157422, -0.058804, -0.030292, 0.093631, -0.629196, -0.215264, -0.004001, -0.072133, -0.003662, -0.087562, 0.043366, -0.353679, 0.043366, -0.087562, -0.055574, -0.346165, -0.331007, 0.109512, 0.109512, 0.109512, 0.057459, 0.109512, 0.109512, 0.109512, 0.132989, 0.146906, 0.085688, 0.085688, 0.069973, 0.061588, 0.061588, 0.422003, 0.094239, 0.094239, 0.093034, 0.118918, 0.118918, 0.342959, 0.137513, 0.137513, 0.084143, 0.084143, 0.084143, 0.084143, 0.137513, 0.137513, 0.073249, 0.073249]"
Clc1ncnc(Cl)c1I,"[-0.064272, 0.332354, -0.42037, 0.310629, -0.42037, 0.332354, -0.064272, -0.15665, 0.020415, 0.130179]"
OC1(C[NH+]2CCC3(C=Cc4ccccc43)CC2)C[NH2+]CCOC1,"[-0.60502, 0.291525, -0.171724, 0.007261, -0.042097, -0.199431, 0.114537, -0.172603, -0.157406, 0.058832, -0.1501, -0.110189, -0.109864, -0.148739, 0.009757, -0.199431, -0.042097, -0.104136, -0.162512, -0.050175, 0.034923, -0.314341, -0.038232, 0.449798, 0.150753, 0.150753, 0.307503, 0.122795, 0.122795, 0.106524, 0.106524, 0.126324, 0.130221, 0.111917, 0.105352, 0.103971, 0.114012, 0.106524, 0.106524, 0.122795, 0.122795, 0.129326, 0.129326, 0.365966, 0.365966, 0.114236, 0.114236, 0.084003, 0.084003, 0.103162, 0.103162]"
COc1cc(I)cc2nccn12,"[-0.126905, -0.201391, 0.358299, -0.352653, 0.120826, -0.076515, -0.278575, 0.336936, -0.58563, 0.01319, -0.134889, -0.045962, 0.117164, 0.117164, 0.117164, 0.168395, 0.163907, 0.134323, 0.155153]"
CCc1n[nH]c(S(=O)(=O)CCC(C)(C)C#N)n1,"[-0.31296, -0.154099, 0.36377, -0.359096, -0.092672, 0.13529, 1.129209, -0.629753, -0.629753, -0.31517, -0.157625, 0.209445, -0.393823, -0.393823, 0.326114, -0.528464, -0.494878, 0.10823, 0.10823, 0.10823, 0.106604, 0.106604, 0.384759, 0.174142, 0.174142, 0.106144, 0.106144, 0.135844, 0.135844, 0.135844, 0.135844, 0.135844, 0.135844]"
COc1cccc(C2CCN2S(=O)(=O)NCc2ccccc2)c1,"[-0.1282, -0.256834, 0.269347, -0.25193, -0.061983, -0.175563, 0.075594, 0.120009, -0.193254, 0.004525, -0.349562, 1.267812, -0.637753, -0.637753, -0.563327, 0.001473, 0.062682, -0.144001, -0.086039, -0.09962, -0.086039, -0.144001, -0.27823, 0.105028, 0.105028, 0.105028, 0.128006, 0.102473, 0.084817, 0.071745, 0.10784, 0.10784, 0.081934, 0.081934, 0.353598, 0.09376, 0.09376, 0.112604, 0.104028, 0.105296, 0.104028, 0.112604, 0.131291]"
Cc1nnc(N2CCCC3(CN(c4cccc[nH+]4)CCO3)C2)o1,"[-0.444922, 0.464902, -0.41347, -0.451349, 0.465362, -0.172629, -0.026516, -0.139748, -0.235333, 0.267098, -0.155116, -0.140389, 0.350258, -0.235799, 0.026205, -0.176854, 0.104343, -0.230067, -0.082697, 0.042039, -0.342098, -0.122183, -0.251378, 0.164056, 0.164056, 0.164056, 0.09208, 0.09208, 0.087842, 0.087842, 0.106153, 0.106153, 0.125485, 0.125485, 0.180958, 0.139841, 0.152381, 0.164755, 0.338433, 0.115018, 0.115018, 0.079328, 0.079328, 0.109995, 0.109995]"
P([O-])([O-])(=O)CCC1(CO)/C(=C/n2c3nc(N)[nH]c(=O)c3nc2)C1,"[1.304305, -0.867475, -0.870182, -0.87306, -0.395269, -0.111798, 0.086175, 0.096056, -0.512194, -0.057294, -0.085901, -0.034513, 0.250458, -0.554998, 0.563285, -0.704255, -0.476958, 0.519497, -0.569461, -0.119882, -0.369424, 0.086238, -0.28721, 0.088316, 0.065561, 0.073077, 0.070902, 0.074173, -0.00287, 0.329841, 0.101831, 0.28079, 0.33224, 0.274242, 0.092859, 0.078088, 0.124806]"
Cc1ccc(S(=O)(=O)c2cn(C)c(=O)n2C)cc1,"[-0.385798, 0.190689, -0.147296, -0.078508, -0.135893, 1.083292, -0.636498, -0.636498, -0.14657, -0.055745, -0.044579, -0.206489, 0.546177, -0.704701, -0.053418, -0.208093, -0.078508, -0.147296, 0.127829, 0.127829, 0.127829, 0.128145, 0.125759, 0.186472, 0.129432, 0.129432, 0.129432, 0.126555, 0.126555, 0.126555, 0.125759, 0.128145]"
c1ccc2c(c1)nc1n2C[NH+](CC2CCCO2)CN1n1cnnc1,"[-0.111119, -0.09884, -0.181859, 0.09977, 0.164539, -0.166207, -0.56781, 0.35947, -0.127442, 0.051559, -0.02965, -0.125143, 0.183508, -0.198936, -0.148582, 0.07959, -0.37096, -0.003567, -0.114608, 0.078244, 0.077964, -0.330262, -0.34734, 0.09507, 0.108705, 0.110807, 0.140113, 0.130453, 0.138148, 0.17134, 0.3535, 0.149991, 0.138868, 0.07425, 0.099376, 0.092969, 0.086335, 0.086405, 0.05, 0.066301, 0.177364, 0.156974, 0.204885, 0.195828]"
CCCc1nc(C(=O)C(C#N)c2ccccn2)nn1-c1ccccc1F,"[-0.32409, -0.060852, -0.229082, 0.326513, -0.478623, 0.189886, 0.442709, -0.452917, -0.202903, 0.3549, -0.50784, 0.247719, -0.179725, -0.017507, -0.144306, 0.109917, -0.421666, -0.334613, 0.104678, 0.006152, -0.12685, -0.100742, -0.048392, -0.213751, 0.234741, -0.139018, 0.104605, 0.104605, 0.104605, 0.070611, 0.070611, 0.123348, 0.123348, 0.20514, 0.147454, 0.122064, 0.132233, 0.097161, 0.147497, 0.124801, 0.12589, 0.161686]"
CCn1c(N)c(C(=O)C[NH+](C)C(C)c2ccccn2)c(=O)[nH]c1=O,"[-0.356579, 0.023634, -0.215238, 0.470166, -0.597095, -0.435245, 0.479599, -0.517765, -0.172516, 0.012046, -0.239385, 0.090941, -0.387123, 0.206543, -0.183445, -0.024446, -0.153766, 0.096209, -0.379649, 0.590193, -0.619206, -0.486029, 0.67934, -0.65342, 0.119495, 0.119495, 0.119495, 0.103412, 0.103412, 0.383721, 0.383721, 0.150638, 0.150638, 0.307256, 0.138277, 0.138277, 0.138277, 0.124666, 0.135515, 0.135515, 0.135515, 0.141315, 0.120049, 0.126677, 0.095868, 0.401003]"
N#Cc1c(N)c(C#N)c(-c2ccco2)c2c1CCCC2,"[-0.528408, 0.344484, -0.166147, 0.296452, -0.622357, -0.139862, 0.338075, -0.530482, 0.008461, 0.167508, -0.226587, -0.201296, 0.024371, -0.174852, -0.00672, 0.107147, -0.17236, -0.118017, -0.121232, -0.157591, 0.375059, 0.3858, 0.161316, 0.150144, 0.129508, 0.097896, 0.101375, 0.078254, 0.076923, 0.077067, 0.07507, 0.085034, 0.085969]"
Cc1nn(C)c(Cl)c1-c1nnc2cccc(C)n12,"[-0.383573, 0.260032, -0.45259, 0.191675, -0.253293, 0.110146, -0.026341, -0.237776, 0.270482, -0.338918, -0.426913, 0.306351, -0.199528, -0.035259, -0.218072, 0.268259, -0.418124, -0.101206, 0.136576, 0.136576, 0.136576, 0.136175, 0.136175, 0.136175, 0.156847, 0.131303, 0.152276, 0.14199, 0.14199, 0.14199]"
[O-]C(=O)[C@@H]1[C@H]2C(=O)C[C@@H](C)[C@@]3(C(=O)O[C@H](c4cocc4)C3)[C@@H]2CCC1,"[-0.859601, 0.706122, -0.824692, -0.121678, -0.146901, 0.52665, -0.55113, -0.310567, 0.068983, -0.364696, -0.049969, 0.600207, -0.600827, -0.313362, 0.20947, -0.045105, -0.037369, -0.144345, 0.024131, -0.256275, -0.255422, -0.022553, -0.160987, -0.117594, -0.134312, 0.084979, 0.116244, 0.137992, 0.127839, 0.075164, 0.106166, 0.116501, 0.122239, 0.074372, 0.145188, 0.132657, 0.15156, 0.120952, 0.110356, 0.066499, 0.087185, 0.084947, 0.078408, 0.077131, 0.083031, 0.08241]"
NS(=O)(=O)C(Cc1cccs1)c1cccs1,"[-0.802512, 1.273028, -0.676832, -0.676832, -0.169448, -0.172772, 0.041852, -0.176657, -0.117864, -0.199306, 0.037129, -0.009805, -0.153579, -0.115314, -0.17998, 0.060734, 0.402743, 0.402743, 0.157789, 0.110751, 0.110751, 0.127753, 0.126514, 0.161482, 0.140361, 0.130499, 0.166772]"
O=C1OCC2=C1CC[C@]1(C)[C@]34O[C@H]3C(=O)C(C(C)C)=C[C@@]43O[C@H]3C[C@@H]21,"[-0.630937, 0.589806, -0.324671, -0.010825, 0.080689, -0.125294, -0.120016, -0.183623, 0.099427, -0.380907, 0.129089, -0.294897, -0.03853, 0.441807, -0.535258, -0.048602, 0.107643, -0.361049, -0.362425, -0.140734, 0.14624, -0.317808, 0.119482, -0.19846, -0.053912, 0.131543, 0.13127, 0.096282, 0.103005, 0.096877, 0.088759, 0.123535, 0.114875, 0.114168, 0.128268, 0.052923, 0.111964, 0.107186, 0.107913, 0.106007, 0.1081, 0.109659, 0.140597, 0.10289, 0.115024, 0.113621, 0.109299]"
CC(CC#N)Sc1ccccc1NCc1nnsc1Cl,"[-0.373854, 0.101949, -0.23508, 0.405655, -0.568303, -0.166589, -0.057906, -0.110436, -0.143852, -0.062965, -0.207366, 0.196545, -0.40524, -0.020178, 0.095893, -0.156261, -0.209427, 0.196833, -0.020038, 0.024434, 0.119753, 0.119753, 0.119753, 0.094303, 0.161011, 0.161011, 0.110382, 0.10821, 0.10904, 0.119873, 0.270048, 0.111525, 0.111525]"
CCC1CCc2nc(NC(=O)C3([NH3+])CCCC3)sc2C1,"[-0.326847, -0.110125, 0.035293, -0.148984, -0.173636, 0.178156, -0.528462, 0.339771, -0.392368, 0.495778, -0.538109, 0.192051, -0.493847, -0.206649, -0.11642, -0.120985, -0.211345, -0.00779, -0.057699, -0.178875, 0.098031, 0.098536, 0.099604, 0.069479, 0.067208, 0.055793, 0.077353, 0.078637, 0.093535, 0.090686, 0.361286, 0.421625, 0.399908, 0.398301, 0.103833, 0.121498, 0.080612, 0.077012, 0.081665, 0.08363, 0.124096, 0.10213, 0.091595, 0.095035]"
CC(=O)OC1=C(C2COC(C)(C)O2)OC2OC(C)(C)OC12,"[-0.517303, 0.729766, -0.575797, -0.257671, 0.072701, 0.067462, 0.145852, 0.019091, -0.385756, 0.553659, -0.473303, -0.473303, -0.391732, -0.286134, 0.302997, -0.406656, 0.562969, -0.473168, -0.473168, -0.375362, 0.030448, 0.175189, 0.175189, 0.175189, 0.082965, 0.08475, 0.08475, 0.135944, 0.135944, 0.135944, 0.135944, 0.135944, 0.135944, 0.059718, 0.146642, 0.146642, 0.146642, 0.146642, 0.146642, 0.146642, 0.071143]"
Cc1cc(C)c(C(=O)C(O)c2ccccc2)c(C)c1,"[-0.374109, 0.180629, -0.239299, 0.157604, -0.381072, -0.194427, 0.438926, -0.504217, 0.100364, -0.609895, 0.029051, -0.136992, -0.08693, -0.104131, -0.08693, -0.136992, 0.157604, -0.381072, -0.239299, 0.119813, 0.119813, 0.119813, 0.118548, 0.12275, 0.12275, 0.12275, 0.10385, 0.421552, 0.114999, 0.107137, 0.108477, 0.107137, 0.114999, 0.12275, 0.12275, 0.12275, 0.118548]"
S1CC[NH+](Cc2[n+]([O-])onc2-c2ccccc2)CC1,"[-0.148606, -0.162768, -0.034863, -0.002668, -0.097338, -0.007004, 0.392792, -0.418287, -0.01563, -0.246812, 0.128713, 0.034659, -0.125704, -0.086254, -0.08394, -0.090311, -0.116282, -0.044283, -0.16661, 0.123891, 0.12953, 0.146207, 0.144792, 0.266929, 0.163512, 0.179415, 0.138476, 0.11659, 0.114754, 0.117975, 0.120547, 0.122276, 0.137093, 0.116576, 0.152636]"
Cl[C@@H]1[C@](P2(=O)OCC(C)(C)CO2)(O)CCC1,"[-0.170605, 0.068381, 0.063108, 1.148356, -0.684944, -0.377529, 0.037534, 0.157738, -0.385427, -0.387926, 0.051919, -0.429018, -0.488953, -0.206855, -0.108295, -0.167713, 0.085992, 0.05254, 0.079403, 0.104946, 0.114325, 0.111668, 0.110239, 0.110111, 0.122874, 0.07152, 0.074092, 0.358506, 0.085519, 0.09066, 0.063184, 0.075241, 0.084583, 0.084823]"
s1nc(SC)c(OC2C3CC[NH+](C2)CC3)n1,"[0.307759, -0.414815, 0.094276, 0.019235, -0.354087, 0.376899, -0.252865, 0.157734, -0.04365, -0.172843, -0.031829, -0.002707, -0.093727, -0.026638, -0.172357, -0.492276, 0.147073, 0.171677, 0.146195, 0.085754, 0.084962, 0.104826, 0.099041, 0.110697, 0.114042, 0.355367, 0.137557, 0.133292, 0.104965, 0.113483, 0.091065, 0.101896]"
O=C([O-])CSc1cccnc1Sc1ccc(Cl)cc1,"[-0.837678, 0.759946, -0.817916, -0.293904, -0.093004, -0.002944, -0.052508, -0.127996, 0.118965, -0.409735, 0.197813, -0.163709, 0.06494, -0.102248, -0.156106, 0.159271, -0.149164, -0.156106, -0.102248, 0.12741, 0.12741, 0.129882, 0.138706, 0.106799, 0.122608, 0.144454, 0.144454, 0.122608]"
Cn1nc2ccc(Br)cc2c1C(N)=[NH2+],"[-0.27579, 0.260255, -0.434985, 0.16263, -0.128728, -0.13662, 0.11179, -0.137514, -0.171759, -0.02713, -0.080291, 0.553507, -0.611672, -0.599009, 0.147111, 0.150993, 0.144917, 0.138893, 0.133915, 0.144508, 0.427954, 0.408574, 0.411999, 0.406454]"
COC(=O)c1ccoc1CSc1ccccc1S(C)(=O)=O,"[-0.130275, -0.238556, 0.6183, -0.613102, -0.218659, -0.203295, 0.037321, -0.143253, 0.250839, -0.238201, -0.071127, 0.057756, -0.115308, -0.047509, -0.087091, -0.073496, -0.159046, 1.213959, -0.544789, -0.680212, -0.680212, 0.113238, 0.113238, 0.113238, 0.160402, 0.144669, 0.158839, 0.158839, 0.134796, 0.126348, 0.127427, 0.129536, 0.195128, 0.195128, 0.195128]"
O=S(=O)(CC1CC[NH2+]CC1)c1cccc(Br)n1,"[-0.657278, 1.131024, -0.657278, -0.358491, 0.065195, -0.196481, -0.002427, -0.194298, -0.002427, -0.196481, 0.075291, -0.129994, 0.007518, -0.155544, 0.272005, -0.121059, -0.342881, 0.170596, 0.170596, 0.067318, 0.105233, 0.105233, 0.105953, 0.105953, 0.371295, 0.371295, 0.105953, 0.105953, 0.105233, 0.105233, 0.156134, 0.147486, 0.164142]"
FC(F)(F)c1ncc(Br)cc1OC1CC1,"[-0.253022, 0.761845, -0.253022, -0.253022, -0.080983, -0.308718, 0.024409, 0.10431, -0.089441, -0.216845, 0.254541, -0.225927, 0.154874, -0.263114, -0.263114, 0.117784, 0.169908, 0.095935, 0.130901, 0.130901, 0.130901, 0.130901]"
Cc1nc(C(c2ccccc2)C(C)C)sc1C(=O)[O-],"[-0.386483, 0.269181, -0.39683, 0.191751, -0.10615, 0.086425, -0.143724, -0.099257, -0.111297, -0.099257, -0.143724, 0.1248, -0.367281, -0.367281, 0.003125, -0.232386, 0.728364, -0.830314, -0.799652, 0.129848, 0.129848, 0.129848, 0.09209, 0.10787, 0.105455, 0.104842, 0.105455, 0.10787, 0.048636, 0.103038, 0.103038, 0.103038, 0.103038, 0.103038, 0.103038]"
CNC1=Nc2ccc(C(C)(C)C)cc2S(=O)(=O)N1,"[-0.156267, -0.377537, 0.567686, -0.637581, 0.273723, -0.17342, -0.091081, 0.038899, 0.23243, -0.385702, -0.385702, -0.385702, -0.123474, -0.243184, 1.282263, -0.660015, -0.660015, -0.580282, 0.098256, 0.098256, 0.098256, 0.36855, 0.128442, 0.119639, 0.110961, 0.110961, 0.110961, 0.110961, 0.110961, 0.110961, 0.110961, 0.110961, 0.110961, 0.123225, 0.431685]"
Cc1ccc(S(=O)(=O)CC(C)NC(=O)C2(C)CCC2)cc1,"[-0.385929, 0.195078, -0.155207, -0.067132, -0.141387, 1.149463, -0.674361, -0.67268, -0.386663, 0.262032, -0.400439, -0.433855, 0.549761, -0.685603, 0.079971, -0.373165, -0.184473, -0.122184, -0.183363, -0.075274, -0.150377, 0.129158, 0.1258, 0.131028, 0.12888, 0.126693, 0.182405, 0.175922, 0.052568, 0.11736, 0.12154, 0.126449, 0.341518, 0.121794, 0.112748, 0.113518, 0.087074, 0.083987, 0.075508, 0.074426, 0.078835, 0.088093, 0.128404, 0.132077]"
Brc1cccc2oc3c(c12)C[NH2+]CC3,"[-0.111099, 0.080773, -0.170061, -0.06871, -0.202781, 0.213036, -0.203728, 0.199288, -0.109548, -0.083901, -0.00979, -0.181964, 0.008804, -0.222609, 0.130327, 0.120032, 0.151443, 0.116684, 0.116684, 0.368389, 0.368389, 0.114319, 0.114319, 0.130852, 0.130852]"
O=c1cc(N2CCc3ccccc3C2)cnn1C1C=CCCC1,"[-0.721314, 0.488847, -0.405823, 0.217841, -0.087208, -0.028336, -0.188546, 0.063218, -0.156085, -0.105162, -0.109165, -0.148881, 0.029319, -0.049942, -0.061567, -0.230071, 0.021666, 0.105917, -0.210992, -0.090792, -0.117706, -0.110199, -0.1734, 0.151671, 0.089828, 0.089828, 0.104939, 0.104939, 0.112248, 0.107615, 0.108298, 0.114514, 0.092975, 0.092975, 0.128483, 0.077377, 0.111571, 0.100137, 0.082216, 0.082216, 0.075365, 0.075365, 0.082912, 0.082912]"
Clc1c(N(S(=O)(=O)C)C(C([O-])=O)C)cccc1,"[-0.101348, 0.081542, 0.139497, -0.366863, 1.276203, -0.663384, -0.681234, -0.55825, 0.062995, 0.682035, -0.849657, -0.76708, -0.372583, -0.140096, -0.096097, -0.075992, -0.152417, 0.221083, 0.22026, 0.212706, 0.07107, 0.117547, 0.125218, 0.115851, 0.130047, 0.114819, 0.11923, 0.134898]"
O=C(c1ccccc1)C1=CC=C(O)C2(O)C1=NC1(CO2)CCCC1,"[-0.576491, 0.443827, -0.039674, -0.105407, -0.092376, -0.076923, -0.096188, -0.098685, -0.165243, -0.003836, -0.298976, 0.252658, -0.484167, 0.376733, -0.608471, 0.168552, -0.392673, 0.230286, -0.000869, -0.354785, -0.194327, -0.117662, -0.116216, -0.185901, 0.113616, 0.113745, 0.111039, 0.114405, 0.11274, 0.127202, 0.153729, 0.475807, 0.447749, 0.084986, 0.072813, 0.086541, 0.087528, 0.067069, 0.071166, 0.068599, 0.066389, 0.080243, 0.081447]"
O=C(Nc1cccc(Cl)c1F)c1c(O)[nH]c2ccsc2c1=O,"[-0.636077, 0.611993, -0.405623, 0.152402, -0.184762, -0.080459, -0.157628, 0.040898, -0.107382, 0.140007, -0.120171, -0.412279, 0.503958, -0.508996, -0.366306, 0.230822, -0.209723, -0.145141, 0.098721, -0.223762, 0.447447, -0.68281, 0.365471, 0.144579, 0.123973, 0.139504, 0.483892, 0.410382, 0.167995, 0.179078]"
S1C(C[N@@H+](CC(=O)N)C)=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@@H]12,"[-0.110198, -0.063594, -0.07016, 0.055414, -0.209672, 0.645641, -0.69142, -0.687268, -0.238167, 0.001511, 0.688413, -0.764845, -0.786488, -0.226312, 0.556414, -0.511821, -0.241313, 0.318928, -0.64472, -0.414866, 0.084965, 0.138964, 0.1558, 0.312473, 0.184633, 0.17442, 0.393585, 0.404332, 0.149142, 0.128333, 0.140796, 0.163001, 0.049182, 0.443549, 0.129526, 0.119885, 0.12064, 0.101298]"
COC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1,"[-0.129421, -0.238826, 0.570518, -0.614155, -0.001578, -0.151769, -0.223735, 1.168468, -0.61865, -0.61865, -0.320823, -0.212785, 0.303248, -0.417507, -0.417507, 0.293462, -0.508283, 0.061412, -0.194299, 0.114599, 0.114599, 0.114599, 0.168514, 0.119485, 0.119485, 0.119485, 0.143121, 0.143121, 0.143121, 0.143121, 0.143121, 0.143121, 0.16606, 0.375329]"
COc1cccc(OC)c1-c1cnn(C)c(=O)c1N,"[-0.129229, -0.214024, 0.241891, -0.277952, -0.033189, -0.277952, 0.241891, -0.214024, -0.129229, -0.167169, -0.044363, 0.023688, -0.352348, 0.130316, -0.247395, 0.386615, -0.671383, 0.135967, -0.620073, 0.107286, 0.107286, 0.107286, 0.128365, 0.116145, 0.128365, 0.107286, 0.107286, 0.107286, 0.118916, 0.128976, 0.128976, 0.128976, 0.347762, 0.347762]"
O=c1[nH]nc(N2CCCCC2C2CCC[NH2+]2)c(=O)[nH]1,"[-0.718258, 0.683222, -0.279276, -0.234493, 0.129529, -0.14502, -0.030721, -0.148463, -0.117732, -0.178171, 0.063689, 0.097458, -0.179369, -0.149298, 0.00611, -0.216608, 0.527395, -0.568205, -0.450586, 0.396862, 0.078889, 0.078889, 0.083715, 0.083715, 0.07081, 0.07081, 0.09842, 0.09842, 0.059638, 0.079001, 0.095346, 0.095346, 0.093147, 0.093147, 0.104865, 0.104865, 0.357505, 0.357505, 0.407901]"
CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)[O-],"[-0.334106, -0.060264, -0.130544, -0.11344, 0.072551, -0.23115, 0.492246, -0.621641, 0.04419, 0.154825, -0.171066, -0.080536, -0.104972, -0.083672, -0.180061, -0.220077, 0.043997, 0.670531, -0.761015, -0.800303, 0.100747, 0.100747, 0.100747, 0.081185, 0.081185, 0.099395, 0.099395, 0.172183, 0.119677, 0.114412, 0.110746, 0.114412, 0.119677]"
o1c([C@H]2O[C@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@@H]3C)ccc1,"[-0.158078, 0.128066, 0.106293, -0.32473, 0.474657, -0.452361, -0.326006, 0.489259, -0.737206, -0.084343, 0.297297, -0.414058, 0.056977, 0.277919, -0.394471, 0.278249, -0.385935, -0.102541, -0.346737, -0.212609, -0.200173, 0.032828, 0.13927, 0.155206, 0.155806, 0.154552, 0.396249, 0.15148, 0.108389, 0.135342, 0.136862, 0.168479, 0.154743, 0.141323]"
Cc1nc(C(F)(F)F)c(CC([NH3+])C(=O)[O-])s1,"[-0.404832, 0.291255, -0.422015, -0.065429, 0.770507, -0.251096, -0.251096, -0.251096, 0.03243, -0.219886, 0.069273, -0.446839, 0.673481, -0.784432, -0.777168, 0.041076, 0.152097, 0.152097, 0.152097, 0.133432, 0.133432, 0.113439, 0.386426, 0.386426, 0.386426]"
Fc1ccc(C2N3c4c(cccc4)NC3=[NH+]C(N)=C2C#N)cc1,"[-0.169626, 0.300057, -0.218514, -0.096624, -0.00243, 0.109155, -0.137412, 0.088885, 0.154522, -0.176623, -0.094418, -0.094591, -0.163294, -0.338583, 0.488217, -0.41784, 0.455397, -0.641626, -0.318457, 0.370222, -0.617838, -0.107766, -0.220345, 0.150267, 0.115215, 0.115984, 0.152921, 0.119149, 0.120618, 0.144479, 0.416636, 0.426669, 0.404063, 0.404866, 0.131742, 0.146924]"
O=C(O[C@@H]1c2c(ccc(C(=O)C)c2)O[C@@H]1C(=C)CO)C,"[-0.618828, 0.723857, -0.304746, 0.134282, -0.094978, 0.257653, -0.21359, -0.065032, -0.095982, 0.547385, -0.605721, -0.478854, -0.082263, -0.269981, 0.117948, 0.05263, -0.378084, 0.087042, -0.605588, -0.512955, 0.092312, 0.152545, 0.12702, 0.1613, 0.145175, 0.157691, 0.110894, 0.092736, 0.152653, 0.141217, 0.08225, 0.059057, 0.417764, 0.174655, 0.165605, 0.172935]"
CC(C)(C)OC(=O)NC1(C(=O)[O-])CN(C(=O)OC(C)(C)C)C1,"[-0.433811, 0.457596, -0.433811, -0.433811, -0.389203, 0.753851, -0.646755, -0.517568, 0.13359, 0.646526, -0.798521, -0.786014, -0.078258, -0.261774, 0.702898, -0.668074, -0.356609, 0.457372, -0.433016, -0.433016, -0.433016, -0.078258, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.354576, 0.101738, 0.101738, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.126008, 0.101738, 0.101738]"
Nc1nc(-c2ccc(F)cc2)c(I)c(=O)[nH]1,"[-0.674301, 0.640001, -0.610909, 0.288114, -0.004936, -0.095148, -0.222876, 0.299853, -0.169844, -0.222876, -0.095148, -0.277487, -0.069841, 0.588319, -0.698519, -0.444078, 0.406898, 0.406898, 0.126517, 0.148972, 0.148972, 0.126517, 0.404908]"
COC(=O)CCC1(C(F)(F)F)N=C(C(C)C)C(=O)O1,"[-0.127867, -0.268595, 0.671735, -0.60192, -0.294264, -0.194322, 0.217713, 0.690988, -0.223784, -0.223784, -0.223784, -0.378331, 0.159933, 0.078421, -0.356025, -0.356025, 0.553085, -0.491119, -0.310302, 0.112328, 0.112328, 0.112328, 0.145388, 0.145388, 0.129829, 0.129829, 0.085707, 0.117522, 0.117522, 0.117522, 0.117522, 0.117522, 0.117522]"
CC(Cn1cncn1)NC(=O)Nc1scnc1C(C)(C)C,"[-0.385081, 0.212124, -0.137753, 0.174799, 0.111795, -0.51095, 0.16732, -0.418355, -0.483809, 0.688383, -0.684845, -0.444943, 0.092891, 0.027579, -0.009159, -0.392513, 0.065068, 0.23596, -0.383005, -0.383005, -0.383005, 0.121945, 0.121945, 0.121945, 0.063935, 0.122342, 0.122342, 0.159612, 0.144185, 0.363868, 0.339514, 0.15348, 0.11171, 0.11171, 0.11171, 0.11171, 0.11171, 0.11171, 0.11171, 0.11171, 0.11171]"
CCS(=O)(=O)NC1(c2cccc(Br)c2)CC1,"[-0.294693, -0.280653, 1.250119, -0.661456, -0.679903, -0.610651, 0.250851, 0.044788, -0.133332, -0.068445, -0.152216, 0.124011, -0.151266, -0.193715, -0.293916, -0.251638, 0.120302, 0.120302, 0.120302, 0.165511, 0.165511, 0.385215, 0.114617, 0.11608, 0.1297, 0.134213, 0.13259, 0.13259, 0.13259, 0.13259]"
[O-]C(=O)c1c(CCc2n(CC)nc(-c3ccccc3)c2C#N)cccc1,"[-0.822547, 0.715731, -0.817519, -0.115071, 0.083231, -0.154405, -0.190432, 0.1483, 0.142634, 0.001014, -0.352448, -0.415977, 0.155465, 0.034576, -0.128277, -0.093644, -0.093373, -0.090516, -0.128307, -0.19082, 0.367831, -0.551052, -0.153038, -0.105785, -0.103709, -0.122184, 0.085605, 0.096284, 0.110969, 0.119847, 0.10656, 0.097023, 0.126498, 0.117625, 0.116412, 0.113567, 0.113388, 0.107865, 0.112427, 0.113083, 0.114884, 0.107332, 0.10783, 0.113119]"
S(=O)(=O)(C(c1ccccc1)C(=O)C(=O)N)Cc1ccccc1,"[1.149653, -0.647873, -0.630615, -0.301047, 0.077993, -0.138641, -0.096471, -0.093627, -0.09096, -0.136395, 0.383153, -0.3939, 0.538039, -0.650453, -0.652079, -0.364866, 0.114358, -0.141971, -0.096425, -0.093984, -0.093671, -0.144585, 0.181016, 0.129418, 0.11107, 0.1105, 0.110434, 0.114119, 0.405093, 0.400378, 0.169935, 0.196097, 0.120466, 0.112029, 0.110912, 0.111818, 0.121079]"
Cc1cc(-n2cnnc2C(C)n2cccn2)n(C)n1,"[-0.383415, 0.274391, -0.358956, 0.170056, -0.080219, 0.126938, -0.344394, -0.351826, 0.240418, 0.09037, -0.380834, 0.126025, -0.070614, -0.238611, 0.001919, -0.365718, 0.171933, -0.250984, -0.464625, 0.131787, 0.131787, 0.131787, 0.191752, 0.184969, 0.099615, 0.135175, 0.135175, 0.135175, 0.147262, 0.149039, 0.129782, 0.12828, 0.12828, 0.12828]"
C[NH+]1CCC(C[NH3+])(c2sccc2Br)CC1,"[-0.249862, 0.035736, -0.031302, -0.211098, 0.109966, -0.024023, -0.420097, -0.103993, 0.098161, -0.171765, -0.161391, 0.039812, -0.077768, -0.23839, -0.029498, 0.144095, 0.144095, 0.144095, 0.34555, 0.116269, 0.116269, 0.119158, 0.119158, 0.113089, 0.113089, 0.389129, 0.389129, 0.389129, 0.175807, 0.1466, 0.119158, 0.119158, 0.116269, 0.116269]"
CCC(C)C1NC(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C1=O,"[-0.321454, -0.114459, 0.045799, -0.364948, 0.003588, -0.465803, 0.664338, -0.667444, -0.2584, -0.042585, 0.101657, -0.12595, -0.070613, -0.132928, 1.281895, -0.835248, -0.673597, -0.673597, -0.070613, -0.12595, 0.512437, -0.545619, 0.100175, 0.100175, 0.100175, 0.069257, 0.069257, 0.062055, 0.114593, 0.114593, 0.114593, 0.111988, 0.370647, 0.113116, 0.113116, 0.125758, 0.129824, 0.407296, 0.407296, 0.129824, 0.125758]"
O=C(OC1=C(/C=C/C)C(=O)c2c(cccc2)C1=O)CC,"[-0.586811, 0.666475, -0.265116, 0.106975, -0.047917, -0.16678, 0.037719, -0.339913, 0.431871, -0.475898, -0.059502, -0.043964, -0.075823, -0.0689, -0.064687, -0.076059, 0.368102, -0.484196, -0.243363, -0.295522, 0.11544, 0.104827, 0.123216, 0.123216, 0.123216, 0.12225, 0.125604, 0.125604, 0.119909, 0.129399, 0.129399, 0.113742, 0.113742, 0.113742]"
COC(=O)C1(C)CCCCN1C(=O)OC(C)(C)C,"[-0.128315, -0.228816, 0.552624, -0.59635, 0.157607, -0.406456, -0.186231, -0.106675, -0.142339, -0.010206, -0.265216, 0.687813, -0.636585, -0.361065, 0.45183, -0.430954, -0.430954, -0.430954, 0.114171, 0.114171, 0.114171, 0.124187, 0.124187, 0.124187, 0.10017, 0.10017, 0.076077, 0.076077, 0.080531, 0.080531, 0.07998, 0.07998, 0.124739, 0.124739, 0.124739, 0.124739, 0.124739, 0.124739, 0.124739, 0.124739, 0.124739]"
CC1CC(C)CN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,"[-0.360333, 0.062089, -0.199219, 0.062089, -0.360333, -0.049348, -0.295831, 1.191078, -0.62619, -0.62619, -0.320468, 0.003994, -0.237864, 0.174765, -0.634535, 0.703029, -0.243059, -0.243059, -0.243059, -0.104554, -0.049348, 0.107311, 0.107311, 0.107311, 0.057978, 0.082414, 0.082414, 0.057978, 0.107311, 0.107311, 0.107311, 0.083053, 0.083053, 0.094914, 0.094914, 0.121117, 0.121117, 0.471721, 0.117849, 0.117849, 0.083053, 0.083053]"
S=C1NC(C)(C)CC(Nc2ccc(OC)cc2)=C1,"[-0.916845, 0.402851, -0.361953, 0.367115, -0.421829, -0.412594, -0.301316, 0.351022, -0.329224, 0.171271, -0.152344, -0.207765, 0.258227, -0.246739, -0.127961, -0.2274, -0.144104, -0.430188, 0.345228, 0.127473, 0.121327, 0.124272, 0.13075, 0.122057, 0.129494, 0.129358, 0.124077, 0.362497, 0.134613, 0.136697, 0.103402, 0.113287, 0.103289, 0.133513, 0.135868, 0.152577]"
CC(C)N1C(=O)C2(c3ccccc31)C(C(=O)[O-])CC1CCC[NH+]21,"[-0.394084, 0.240677, -0.394084, -0.193134, 0.492366, -0.598891, 0.074782, -0.082157, -0.109438, -0.126708, -0.068705, -0.193323, 0.164685, -0.164377, 0.684926, -0.704791, -0.823232, -0.184253, 0.142735, -0.172542, -0.139921, -0.026024, -0.073546, 0.119606, 0.119606, 0.119606, 0.056378, 0.119606, 0.119606, 0.119606, 0.134993, 0.110829, 0.113686, 0.130127, 0.118311, 0.104947, 0.104947, 0.08701, 0.097391, 0.097391, 0.095569, 0.095569, 0.11984, 0.11984, 0.344575]"
Cc1ccc(C(=O)Nc2cc(CC(C)C(C)(C)C)n[nH]2)c(=O)[nH]1,"[-0.424776, 0.35401, -0.279551, 0.011608, -0.260403, 0.587028, -0.610608, -0.420626, 0.344696, -0.407404, 0.232002, -0.218055, 0.035803, -0.358865, 0.23069, -0.385751, -0.385751, -0.385751, -0.461425, -0.179991, 0.550327, -0.723042, -0.360324, 0.147582, 0.147582, 0.147582, 0.144092, 0.139282, 0.378178, 0.175075, 0.092961, 0.092961, 0.048827, 0.102998, 0.102998, 0.102998, 0.105921, 0.105921, 0.105921, 0.105921, 0.105921, 0.105921, 0.105921, 0.105921, 0.105921, 0.347682, 0.39207]"
CCOC(=O)C([NH2+]C)c1cc(C(F)(F)F)nn1C,"[-0.363007, 0.124284, -0.266743, 0.575122, -0.542567, -0.062605, -0.14846, -0.215389, 0.061333, -0.259689, -0.04235, 0.76763, -0.250838, -0.250838, -0.250838, -0.339214, 0.226613, -0.269957, 0.122243, 0.122243, 0.122243, 0.080376, 0.080376, 0.173206, 0.367403, 0.367403, 0.147128, 0.147128, 0.147128, 0.196125, 0.144839, 0.144839, 0.144839]"
CCC1CCCCN1C(=O)C(C)Sc1nnc(-c2ccco2)n1N,"[-0.320862, -0.134305, 0.126738, -0.181392, -0.116971, -0.14317, -0.030293, -0.162987, 0.494014, -0.657906, -0.045808, -0.346782, -0.06775, 0.180854, -0.352947, -0.408181, 0.18711, 0.125124, -0.199314, -0.19779, 0.050248, -0.166484, 0.121799, -0.548672, 0.102982, 0.100745, 0.105451, 0.076539, 0.078078, 0.052631, 0.091718, 0.083045, 0.073726, 0.07022, 0.088782, 0.075744, 0.106291, 0.072384, 0.109499, 0.127523, 0.123607, 0.127585, 0.145752, 0.156035, 0.137555, 0.340056, 0.349777]"
S(=O)(=O)(N1[C@@H]2[C@H]1COCOC2)c1ccc(NC(=O)C)cc1,"[1.191489, -0.64221, -0.64221, -0.4244, 0.038486, 0.038486, 0.044663, -0.355544, 0.20235, -0.355544, 0.044663, -0.155503, -0.058494, -0.188604, 0.282851, -0.426232, 0.671838, -0.638816, -0.499628, -0.188604, -0.058494, 0.112959, 0.112959, 0.08365, 0.08365, 0.074874, 0.074874, 0.08365, 0.08365, 0.135187, 0.142823, 0.37119, 0.160661, 0.160661, 0.160661, 0.142823, 0.135187]"
O=C(O[C@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O)/C(=C/CC[C@](O)(C=C)C)CO,"[-0.547174, 0.589033, -0.296019, 0.058828, 0.195945, -0.393459, -0.391808, 0.364892, -0.650588, 0.090881, -0.632816, 0.134407, -0.608469, -0.163878, -0.013965, -0.128276, -0.214741, 0.397888, -0.688021, -0.111761, -0.308491, -0.434243, 0.123773, -0.63388, 0.082943, 0.059815, 0.12504, 0.12504, 0.12504, 0.051268, 0.458017, 0.078937, 0.440765, 0.07098, 0.433818, 0.119324, 0.08667, 0.08667, 0.095405, 0.095405, 0.447887, 0.106705, 0.137328, 0.137328, 0.124724, 0.124724, 0.124724, 0.067843, 0.067843, 0.387695]"
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]"
CCOC(=O)c1sc(N(C(=O)C2CC2)C(C)C)nc1C,"[-0.363187, 0.117826, -0.257997, 0.620466, -0.656486, -0.295936, 0.055643, 0.305889, -0.210138, 0.541865, -0.541397, -0.153114, -0.196347, -0.196347, 0.237388, -0.398641, -0.398641, -0.489019, 0.340726, -0.399009, 0.118304, 0.118304, 0.118304, 0.070492, 0.070492, 0.129483, 0.123248, 0.123248, 0.123248, 0.123248, 0.06059, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.125263, 0.135306, 0.135306, 0.135306]"
COC(=O)c1ccsc1N1CCC([NH2+]Cc2cccc(O)c2)C1=O,"[-0.131135, -0.247008, 0.611482, -0.601096, -0.188196, -0.123446, -0.185853, 0.073197, 0.117345, -0.130738, -0.005968, -0.205671, 0.029867, -0.193981, -0.056733, 0.086914, -0.194742, -0.061071, -0.25359, 0.34277, -0.580914, -0.288822, 0.48424, -0.546633, 0.114801, 0.114801, 0.114801, 0.144835, 0.176428, 0.099945, 0.099945, 0.126472, 0.126472, 0.161116, 0.350296, 0.350296, 0.13345, 0.13345, 0.118633, 0.111253, 0.143409, 0.477969, 0.151412]"
CCOC1CC(N(C)C(=O)c2cc(C)nn2CC)C1(C)C,"[-0.377915, 0.113245, -0.344096, 0.152389, -0.265643, 0.083501, -0.117865, -0.235829, 0.476994, -0.632439, -0.008821, -0.318736, 0.27005, -0.384774, -0.484815, 0.16176, -0.00167, -0.353224, 0.124364, -0.374143, -0.392253, 0.118755, 0.110549, 0.112101, 0.05233, 0.059549, 0.047899, 0.114952, 0.102181, 0.06495, 0.111118, 0.133616, 0.11007, 0.166295, 0.133809, 0.129247, 0.128483, 0.099055, 0.085448, 0.119225, 0.112031, 0.125886, 0.114417, 0.116586, 0.105642, 0.114626, 0.112399, 0.108704]"
[O-][N+](=O)c1c(-n2cncc2)cc2c(c1)NC(=O)C1=NCC(CC)N21,"[-0.423394, 0.59914, -0.441932, -0.023588, 0.169192, -0.029166, 0.15134, -0.521009, -0.037653, -0.107608, -0.250137, 0.155675, 0.153954, -0.19059, -0.347067, 0.522037, -0.630138, 0.212399, -0.46757, -0.025821, 0.102587, -0.135764, -0.321345, -0.098139, 0.142586, 0.129535, 0.161924, 0.165741, 0.18142, 0.404613, 0.106105, 0.105008, 0.092259, 0.08758, 0.085929, 0.110167, 0.107814, 0.103916]"
CN(C(=O)c1ccccc1C(=O)[O-])C(CO)Cc1ccccc1,"[-0.222301, -0.138538, 0.490728, -0.647059, -0.06407, -0.114026, -0.096946, -0.083951, -0.11678, -0.071759, 0.70051, -0.790784, -0.81021, 0.090852, 0.077581, -0.607235, -0.234771, 0.103175, -0.161975, -0.087491, -0.114632, -0.087491, -0.161975, 0.114142, 0.114142, 0.114142, 0.121035, 0.113791, 0.113188, 0.118222, 0.074993, 0.067962, 0.067962, 0.364067, 0.103046, 0.103046, 0.117163, 0.10801, 0.109065, 0.10801, 0.117163]"
CCOC(=O)C1N=C(C)C(C(=O)OCC(=O)N(C)C)=C1C,"[-0.365605, 0.122795, -0.284253, 0.624024, -0.595658, -0.064829, -0.524825, 0.378779, -0.422377, -0.250541, 0.631986, -0.594696, -0.230593, -0.083584, 0.49448, -0.634571, -0.062131, -0.231177, -0.231177, 0.225658, -0.394582, 0.120483, 0.120483, 0.120483, 0.077201, 0.077201, 0.161849, 0.140892, 0.140892, 0.140892, 0.129389, 0.129389, 0.115607, 0.115607, 0.115607, 0.115607, 0.115607, 0.115607, 0.146695, 0.146695, 0.146695]"
Cc1cc(C)c(CC(=O)NCC(C)c2nnn[n-]2)c(C)c1,"[-0.369748, 0.1629, -0.24977, 0.111949, -0.369374, -0.018242, -0.299336, 0.599369, -0.670543, -0.398026, 0.005258, -0.022029, -0.351549, 0.322277, -0.439748, -0.251957, -0.251957, -0.439748, 0.111949, -0.369374, -0.24977, 0.116068, 0.116068, 0.116068, 0.111021, 0.116304, 0.116304, 0.116304, 0.125862, 0.125862, 0.324926, 0.079861, 0.079861, 0.087287, 0.115245, 0.115245, 0.115245, 0.116304, 0.116304, 0.116304, 0.111021]"
Cn1nc(C2CCCCC2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2C[NH3+],"[-0.254416, 0.179043, -0.482623, 0.185809, -0.013656, -0.144162, -0.118897, -0.124275, -0.118897, -0.144162, -0.371274, 0.100019, -0.069262, -0.072961, 0.002237, -0.038482, -0.178055, 0.009967, -0.214065, 0.073789, -0.026268, -0.437002, 0.128465, 0.128465, 0.128465, 0.071076, 0.067609, 0.067609, 0.065689, 0.065689, 0.064699, 0.064699, 0.065689, 0.065689, 0.067609, 0.067609, 0.159491, 0.095075, 0.129425, 0.129425, 0.328009, 0.117278, 0.117278, 0.099053, 0.099053, 0.078456, 0.103447, 0.103447, 0.123038, 0.129867, 0.129867, 0.398775, 0.398775, 0.398775]"
Cc1ccc2c(Cl)cc(Cl)c(OC(=O)N3CCOCC3)c2n1,"[-0.415173, 0.353006, -0.190285, -0.059851, -0.0303, 0.128378, -0.103384, -0.212523, 0.078706, -0.068694, 0.116395, -0.295206, 0.678262, -0.669638, -0.212001, -0.054592, 0.038802, -0.344916, 0.042974, -0.064138, 0.147049, -0.422649, 0.136021, 0.136021, 0.136021, 0.144284, 0.122982, 0.168641, 0.099871, 0.099871, 0.079081, 0.079081, 0.079081, 0.079081, 0.099871, 0.099871]"
CCc1ccc(C(Nc2cccc(Cl)c2)C(N)=O)s1,"[-0.31854, -0.106184, 0.049003, -0.200354, -0.158857, -0.038853, -0.001684, -0.435527, 0.263597, -0.232665, -0.048686, -0.223332, 0.177065, -0.16142, -0.286957, 0.613081, -0.671364, -0.69192, 0.001589, 0.102776, 0.102776, 0.102776, 0.091028, 0.091028, 0.13572, 0.135955, 0.122432, 0.295165, 0.122235, 0.110888, 0.12723, 0.15334, 0.389329, 0.389329]"
CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N,"[-0.309468, -0.159528, 0.346566, -0.44563, 0.387115, -0.041328, -0.065586, -0.347872, 0.569157, -0.625982, -0.40075, 0.171215, -0.187314, -0.099719, -0.112695, -0.15287, 0.072963, -0.368231, -0.369742, 0.588974, -0.647477, -0.27323, 0.356013, -0.523892, 0.110866, 0.110866, 0.110866, 0.110865, 0.110865, 0.134694, 0.12687, 0.12687, 0.12687, 0.34678, 0.125313, 0.110218, 0.107608, 0.10871, 0.123724, 0.123724, 0.123724, 0.399879]"
CC(=O)c1sc2c(c1C)c(C)c(C(=O)[O-])n2C,"[-0.467479, 0.554877, -0.62427, -0.220081, 0.000123, 0.040981, -0.152254, 0.163613, -0.364799, 0.074369, -0.347297, -0.117067, 0.663046, -0.811109, -0.811258, 0.066979, -0.210912, 0.153787, 0.153787, 0.153787, 0.131311, 0.131311, 0.131311, 0.116424, 0.116424, 0.116424, 0.119323, 0.119323, 0.119323]"
COC(=O)C(Nc1ccc(Cl)cn1)(OC)C(F)(F)F,"[-0.131769, -0.222423, 0.528994, -0.524114, 0.105163, -0.502333, 0.397099, -0.202797, -0.080782, 0.085116, -0.130048, 0.046688, -0.426154, -0.285362, -0.123188, 0.68514, -0.220394, -0.220394, -0.220394, 0.12492, 0.12492, 0.12492, 0.331168, 0.142511, 0.151043, 0.118634, 0.107946, 0.107946, 0.107946]"
COc1c(O)ccc2c1C(C1CC3C=CC1C3)[NH2+]CC2,"[-0.114195, -0.194262, 0.101087, 0.205004, -0.528349, -0.228274, -0.162215, 0.048108, -0.114564, 0.105578, -0.046466, -0.198803, 0.04081, -0.164739, -0.165283, 0.001624, -0.194906, -0.218725, 0.010389, -0.186241, 0.096787, 0.096787, 0.096787, 0.466562, 0.140612, 0.115508, 0.087225, 0.072348, 0.081278, 0.081278, 0.070029, 0.113352, 0.115629, 0.073425, 0.077421, 0.077421, 0.366787, 0.366787, 0.100475, 0.100475, 0.103725, 0.103725]"
CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1,"[-0.306303, -0.141441, 0.251394, -0.499586, 0.217463, 0.061116, 0.257117, -0.407242, -0.277035, 0.133108, -0.238788, 1.216238, -0.637671, -0.614728, -0.585083, 0.230177, -0.18375, -0.07388, -0.110642, -0.077083, -0.188144, 0.109879, 0.103778, 0.100463, 0.104623, 0.100129, 0.163013, 0.164431, 0.16732, 0.390817, 0.114448, 0.10788, 0.105777, 0.108499, 0.133708]"
S1[C@@H](n2c(=O)[nH]c(=O)c([N+]([O-])=O)c2)C[C@@H](O)[C@@H]1CO,"[-0.21147, 0.126285, -0.103469, 0.658126, -0.585294, -0.458406, 0.579352, -0.610185, -0.182128, 0.634424, -0.420612, -0.421293, 0.085135, -0.270612, 0.252347, -0.627979, -0.079336, 0.109239, -0.622004, 0.13575, 0.414508, 0.197581, 0.127778, 0.115603, 0.063643, 0.441882, 0.100955, 0.056193, 0.053717, 0.44027]"
O=C([O-])CCC(=O)Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc12,"[-0.823245, 0.748838, -0.868356, -0.258706, -0.250574, 0.605179, -0.667109, -0.415167, 0.062967, 0.257362, -0.515887, -0.209007, -0.130846, 1.305165, -0.773641, -0.773641, -0.776394, 0.049537, -0.135179, -0.098416, -0.087844, -0.134885, 0.010162, 0.111203, 0.111203, 0.121999, 0.121999, 0.356056, 0.461049, 0.160524, 0.102683, 0.113269, 0.113216, 0.106482]"
O=C([O-])c1c(Cl)nn(-c2ccccc2)c1Cl,"[-0.816263, 0.736355, -0.821777, -0.271913, 0.237175, -0.06292, -0.414588, 0.109747, 0.13796, -0.166391, -0.074243, -0.100528, -0.074243, -0.166391, 0.168472, -0.028417, 0.130978, 0.115747, 0.114515, 0.115747, 0.130978]"
CCN(CC)C1=Nc2ccccc2-n2ccnc2C1,"[-0.354382, 0.028914, -0.157978, 0.028914, -0.354382, 0.379809, -0.527489, 0.165542, -0.179068, -0.094436, -0.107402, -0.167934, 0.077574, -0.034221, -0.119438, -0.036651, -0.562628, 0.327636, -0.323201, 0.111985, 0.111985, 0.111985, 0.0726, 0.0726, 0.0726, 0.0726, 0.111985, 0.111985, 0.111985, 0.122692, 0.110723, 0.108846, 0.130911, 0.151582, 0.128595, 0.147581, 0.147581]"
O=C([O-])C1C[NH2+]CC1(C(F)(F)F)C(F)(F)F,"[-0.807095, 0.682115, -0.772202, -0.156708, -0.01843, -0.184187, -0.046724, -0.240896, 0.750349, -0.234257, -0.234257, -0.234257, 0.750349, -0.234257, -0.234257, -0.234257, 0.150039, 0.114558, 0.114558, 0.380075, 0.380075, 0.154835, 0.154835]"
C=C(Cn1nc(CC)c2ccccc2c1=O)c1ccccn1,"[-0.366752, 0.054761, -0.093023, 0.057539, -0.332551, 0.195034, -0.145857, -0.315303, 0.012996, -0.117367, -0.064967, -0.075578, -0.085545, -0.067776, 0.445428, -0.647318, 0.229556, -0.183538, -0.023143, -0.152204, 0.110568, -0.452558, 0.150685, 0.150685, 0.114803, 0.114803, 0.094913, 0.094913, 0.107083, 0.107083, 0.107083, 0.128145, 0.122851, 0.123263, 0.116385, 0.138308, 0.123224, 0.129852, 0.093518]"
O1c2c(cccc2)-c2nc(NN)ncc2C1OC(C)(C)C,"[-0.315354, 0.259425, -0.111509, -0.081213, -0.132328, -0.056049, -0.216198, 0.276293, -0.52719, 0.513645, -0.271049, -0.591757, -0.504711, 0.142892, -0.178482, 0.345178, -0.386429, 0.433046, -0.42966, -0.420659, -0.432416, 0.103022, 0.113106, 0.113902, 0.14085, 0.32644, 0.305534, 0.300232, 0.116296, 0.064949, 0.124498, 0.117847, 0.118801, 0.121496, 0.120362, 0.121578, 0.131437, 0.123469, 0.120707]"
O=C(NC1=C[C@]2(C)[C@H](CC1=O)Oc1c2cc(C)cc1)C[NH+](C)C,"[-0.588246, 0.567744, -0.393728, 0.080262, -0.159517, 0.113633, -0.380436, 0.192443, -0.326945, 0.480272, -0.562341, -0.310657, 0.213985, -0.06714, -0.177261, 0.127465, -0.367231, -0.150097, -0.217359, -0.206984, 0.100454, -0.247284, -0.243835, 0.37418, 0.158226, 0.119914, 0.123773, 0.125728, 0.072603, 0.149213, 0.132066, 0.122178, 0.1141, 0.113069, 0.116094, 0.111978, 0.133558, 0.173539, 0.186166, 0.328566, 0.143843, 0.135768, 0.151297, 0.150233, 0.146819, 0.139889]"
CC1=C(C(N)=O)C(c2ccc(C)o2)C(C(N)=O)=C(C)N1,"[-0.404918, 0.269502, -0.276972, 0.646335, -0.690025, -0.724409, -0.006977, 0.188628, -0.264082, -0.294739, 0.272762, -0.410738, -0.235534, -0.276972, 0.646335, -0.690025, -0.724409, 0.269502, -0.404918, -0.372898, 0.134645, 0.134645, 0.134645, 0.380011, 0.380011, 0.08838, 0.149297, 0.15605, 0.135994, 0.135994, 0.135994, 0.380011, 0.380011, 0.134645, 0.134645, 0.134645, 0.354935]"
Cc1ccc(S(=O)(=O)NC(C)C(C)(C)C[NH+](C)C)c(C)c1,"[-0.383062, 0.199146, -0.166036, -0.070729, -0.204472, 1.223967, -0.65283, -0.65283, -0.56477, 0.179939, -0.405239, 0.16155, -0.40829, -0.40829, -0.122703, 0.088385, -0.24452, -0.24452, 0.192276, -0.387758, -0.222957, 0.127048, 0.127048, 0.127048, 0.129019, 0.121718, 0.343774, 0.062957, 0.122013, 0.122013, 0.122013, 0.126391, 0.126391, 0.126391, 0.126391, 0.126391, 0.126391, 0.122336, 0.122336, 0.301281, 0.145655, 0.145655, 0.145655, 0.145655, 0.145655, 0.145655, 0.127786, 0.127786, 0.127786, 0.127507]"
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]"
[NH3+]C(c1nnc2ccc(C(F)(F)F)cn12)C1CCCCC1,"[-0.445892, 0.090384, 0.18848, -0.286864, -0.398098, 0.295911, -0.156121, -0.060298, -0.174831, 0.773304, -0.249266, -0.249266, -0.249266, 0.031088, -0.031804, -0.013545, -0.166416, -0.115962, -0.123526, -0.115962, -0.166416, 0.395735, 0.395735, 0.395735, 0.134013, 0.174054, 0.157857, 0.165947, 0.071988, 0.080268, 0.080268, 0.069396, 0.069396, 0.067324, 0.067324, 0.069396, 0.069396, 0.080268, 0.080268]"
s1c([NH+]=C(N)N)nc(CSCCC(=NC#N)NC)c1,"[0.064737, 0.326562, -0.430727, 0.703126, -0.698093, -0.655398, -0.445579, 0.236373, -0.196002, -0.153319, -0.137153, -0.246036, 0.467179, -0.504832, 0.517851, -0.769562, -0.291412, -0.176833, -0.301493, 0.395085, 0.412433, 0.425637, 0.35293, 0.417865, 0.130412, 0.145293, 0.11174, 0.129448, 0.119027, 0.127229, 0.373778, 0.113661, 0.132913, 0.113758, 0.189401]"
Cc1nn(-c2ccccc2)c(C)c1C([NH3+])C(F)(F)F,"[-0.403973, 0.233073, -0.451668, 0.096042, 0.14131, -0.1699, -0.078819, -0.099801, -0.078819, -0.1699, 0.186539, -0.401424, -0.229912, 0.019914, -0.448114, 0.725891, -0.241823, -0.241823, -0.241823, 0.141089, 0.141089, 0.141089, 0.131739, 0.116816, 0.11216, 0.116816, 0.131739, 0.146903, 0.146903, 0.146903, 0.167167, 0.404873, 0.404873, 0.404873]"
CN(C)c1ncc(-c2cnncc2Br)o1,"[-0.213384, -0.107402, -0.213384, 0.497215, -0.559872, -0.030121, 0.110627, 0.007779, 0.059701, -0.257708, -0.241872, 0.03315, 0.0645, -0.053476, -0.236757, 0.114828, 0.114828, 0.114828, 0.114828, 0.114828, 0.114828, 0.165819, 0.140472, 0.145746]"
Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)CCC5)c1Cl,"[-0.379201, 0.196749, -0.431149, 0.228073, -0.25223, -0.028211, 0.313223, -0.497629, 0.295328, -0.117916, 0.027316, 0.005507, 0.039011, 0.144892, -0.409412, 0.173094, 0.110476, -0.385293, -0.150019, -0.102286, -0.145287, -0.041564, -0.063864, 0.134884, 0.134884, 0.134884, 0.129192, 0.129192, 0.129192, 0.155744, 0.095699, 0.095699, 0.078434, 0.078434, 0.087077, 0.087077]"
Nc1cccc(C(Cc2cccs2)C(=O)N2CCCC2)c1,"[-0.727018, 0.301234, -0.244346, -0.082987, -0.21654, 0.108118, -0.131716, -0.169508, 0.043381, -0.186052, -0.127117, -0.20484, 0.032093, 0.499961, -0.680801, -0.137202, -0.015796, -0.131999, -0.131999, -0.015796, -0.276014, 0.347581, 0.347581, 0.124514, 0.107745, 0.107614, 0.084996, 0.106212, 0.106212, 0.135305, 0.129559, 0.158546, 0.071667, 0.071667, 0.082626, 0.082626, 0.082626, 0.082626, 0.071667, 0.071667, 0.121909]"
CCOC(C)c1noc(CN(c2ccccc2C)C(C)C)n1,"[-0.366393, 0.116451, -0.347447, 0.171875, -0.391316, 0.301277, -0.323832, -0.066584, 0.436084, -0.142502, -0.233218, 0.11113, -0.170723, -0.109112, -0.112025, -0.159552, 0.096738, -0.370497, 0.219652, -0.391526, -0.391526, -0.554751, 0.115762, 0.115762, 0.115762, 0.054499, 0.054499, 0.075963, 0.130693, 0.130693, 0.130693, 0.127791, 0.127791, 0.118174, 0.106035, 0.105428, 0.109321, 0.112948, 0.112948, 0.112948, 0.043738, 0.112725, 0.112725, 0.112725, 0.112725, 0.112725, 0.112725]"
CCOC=C[C@@](O)(CNC(=O)c1cccnc1)C(F)(F)F,"[-0.368214, 0.113391, -0.25044, 0.116596, -0.345624, 0.180031, -0.620228, -0.050725, -0.371295, 0.539951, -0.608099, -0.095691, -0.044736, -0.134015, 0.114143, -0.409038, 0.08708, 0.696595, -0.245265, -0.244376, -0.249426, 0.115335, 0.118955, 0.115361, 0.067445, 0.063238, 0.104928, 0.14953, 0.383442, 0.124818, 0.099548, 0.36763, 0.129842, 0.138032, 0.09853, 0.112752]"
C=C[C@H](C)S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1,"[-0.298039, -0.057653, -0.090474, -0.346633, 1.086431, -0.664176, -0.664176, -0.135911, -0.036712, -0.216566, 0.323406, -0.14296, -0.166677, 0.718411, -0.812358, -0.811899, -0.054705, 0.146096, 0.146096, 0.104377, 0.151573, 0.127396, 0.127396, 0.127396, 0.139433, 0.172464, 0.128463]"
COCC[NH+](C(C)C1CC1)C1(C[NH3+])CCCCC1C,"[-0.131393, -0.286145, 0.032799, -0.093984, -0.098951, 0.146153, -0.405059, -0.066656, -0.219506, -0.232425, 0.171918, -0.07826, -0.429584, -0.237496, -0.107673, -0.139611, -0.150657, 0.004065, -0.36591, 0.10694, 0.093315, 0.091701, 0.077545, 0.070218, 0.123713, 0.128878, 0.298751, 0.105424, 0.140117, 0.138282, 0.128266, 0.09554, 0.12143, 0.121052, 0.126873, 0.118774, 0.140355, 0.153789, 0.394872, 0.414794, 0.385182, 0.091206, 0.120541, 0.085259, 0.076269, 0.083737, 0.070964, 0.080023, 0.087589, 0.078301, 0.12003, 0.104251, 0.114393]"
Cc1cc2c(c(C)c1N1CC[NH2+]CC1)N(C)CC(C)O2,"[-0.36101, 0.091311, -0.289401, 0.178263, -0.004052, 0.026156, -0.35582, 0.017314, -0.188762, -0.066291, -0.025503, -0.189886, -0.025503, -0.066291, -0.177899, -0.22551, -0.104406, 0.232651, -0.396857, -0.31427, 0.116848, 0.116848, 0.116848, 0.133132, 0.112727, 0.112727, 0.112727, 0.086222, 0.086222, 0.106907, 0.106907, 0.37149, 0.37149, 0.106907, 0.106907, 0.086222, 0.086222, 0.103361, 0.103361, 0.103361, 0.085003, 0.085003, 0.05234, 0.125329, 0.125329, 0.125329]"
CCn1cc(I)c(C(C)=O)n1,"[-0.351889, -0.005547, 0.206867, -0.101434, -0.099895, -0.02724, 0.016608, 0.571497, -0.487428, -0.556312, -0.391795, 0.118422, 0.118422, 0.118422, 0.101561, 0.101561, 0.181054, 0.162375, 0.162375, 0.162375]"
CN(C)c1nc(N)nc(CS(=O)c2ncccc2Cl)n1,"[-0.216843, -0.091071, -0.216843, 0.539095, -0.647798, 0.656139, -0.675043, -0.620109, 0.514419, -0.355092, 0.586277, -0.724336, 0.048233, -0.298477, 0.091507, -0.100536, -0.089656, 0.099158, -0.083515, -0.594324, 0.107934, 0.107934, 0.107934, 0.107934, 0.107934, 0.107934, 0.387721, 0.387721, 0.170851, 0.170851, 0.109451, 0.145112, 0.159506]"
CN1c2ccccc2S(=O)(=O)N(C)C1C1CC[NH+](C)CC1,"[-0.230208, -0.177473, 0.208381, -0.19479, -0.04278, -0.131467, -0.065502, -0.238452, 1.161895, -0.625957, -0.625957, -0.323193, -0.217827, 0.178141, -0.029922, -0.195601, -0.039091, 0.036297, -0.24706, -0.039091, -0.195601, 0.117545, 0.117545, 0.117545, 0.142613, 0.118627, 0.120752, 0.128594, 0.123528, 0.123528, 0.123528, 0.052473, 0.087006, 0.10701, 0.10701, 0.118147, 0.118147, 0.336395, 0.14165, 0.14165, 0.14165, 0.118147, 0.118147, 0.10701, 0.10701]"
CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)NS2(=O)=O,"[-0.43218, 0.458634, -0.43218, -0.43218, -0.35579, 0.693355, -0.652393, -0.244174, -0.047044, -0.022491, -0.339915, -0.023536, -0.055074, 0.603792, -0.595828, -0.566425, 1.291698, -0.589328, -0.589328, 0.126485, 0.126485, 0.126485, 0.126485, 0.126485, 0.126485, 0.126485, 0.126485, 0.126485, 0.104542, 0.104542, 0.101199, 0.101199, 0.123527, 0.104798, 0.104798, 0.447419]"
O=C(c1cccnc1)C1(c2ccccc2)CCCC1,"[-0.526431, 0.429706, -0.083284, -0.033862, -0.131838, 0.124879, -0.411278, 0.10472, -0.004102, 0.063654, -0.147905, -0.088253, -0.105015, -0.088253, -0.147905, -0.164469, -0.113095, -0.113095, -0.164469, 0.109988, 0.134529, 0.099666, 0.102292, 0.112089, 0.107703, 0.104839, 0.107703, 0.112089, 0.082543, 0.082543, 0.069805, 0.069805, 0.069805, 0.069805, 0.082543, 0.082543]"
NC(=O)C1([NH2+]CC(F)(F)F)Cc2ccccc2C1,"[-0.655265, 0.572889, -0.650596, 0.152679, -0.213974, -0.24394, 0.773571, -0.245901, -0.245901, -0.245901, -0.25268, 0.060529, -0.149515, -0.103123, -0.103123, -0.149515, 0.060529, -0.25268, 0.38863, 0.38863, 0.356627, 0.356627, 0.203612, 0.203612, 0.134084, 0.134084, 0.121599, 0.10732, 0.10732, 0.121599, 0.134084, 0.134084]"
CC(OC(=O)c1cnns1)c1ccccc1Cl,"[-0.405324, 0.233425, -0.305135, 0.635189, -0.560554, -0.155146, 0.020653, -0.138614, -0.205589, 0.256334, -0.024527, -0.126721, -0.098141, -0.077007, -0.16521, 0.118202, -0.125548, 0.129267, 0.129267, 0.129267, 0.072657, 0.17156, 0.125651, 0.110976, 0.118457, 0.136613]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CO)O2,"[-0.431669, 0.454431, -0.431669, -0.431669, -0.350377, 0.686602, -0.687025, -0.236836, -0.003223, -0.241935, 0.335797, -0.241935, -0.003223, -0.307553, 0.200144, 0.07261, -0.64892, -0.464346, 0.125164, 0.125164, 0.125164, 0.125164, 0.125164, 0.125164, 0.125164, 0.125164, 0.125164, 0.077122, 0.077122, 0.108214, 0.108214, 0.108214, 0.108214, 0.077122, 0.077122, 0.117447, 0.117447, 0.058452, 0.062412, 0.062412, 0.444805]"
COc1cncc(CNC(=O)OC(C)(C)C)c1C#N,"[-0.137416, -0.190696, 0.21587, -0.042621, -0.334671, 0.022669, 0.053842, 0.001385, -0.469738, 0.744721, -0.679738, -0.385624, 0.457284, -0.43238, -0.43238, -0.43238, -0.083744, 0.330923, -0.480705, 0.116634, 0.116634, 0.116634, 0.129259, 0.099964, 0.101247, 0.101247, 0.365203, 0.125397, 0.125397, 0.125397, 0.125397, 0.125397, 0.125397, 0.125397, 0.125397, 0.125397]"
CC(C)C(C#CC[NH+]1CCOCC1)(OCCC#N)C(C)C,"[-0.358277, 0.037344, -0.358277, 0.256224, -0.13278, -0.115115, -0.00864, 0.001835, -0.089538, 0.033193, -0.335307, 0.033193, -0.089538, -0.338654, 0.075833, -0.224531, 0.400608, -0.560889, 0.037344, -0.358277, -0.358277, 0.108915, 0.108915, 0.108915, 0.066171, 0.108915, 0.108915, 0.108915, 0.159934, 0.159934, 0.330249, 0.129578, 0.129578, 0.093334, 0.093334, 0.093334, 0.093334, 0.129578, 0.129578, 0.073421, 0.073421, 0.162296, 0.162296, 0.066171, 0.108915, 0.108915, 0.108915, 0.108915, 0.108915, 0.108915]"
CC1(C)CC(CCn2cnnc2)(c2ccccc2)CCO1,"[-0.432816, 0.396134, -0.432816, -0.270127, 0.12672, -0.21793, -0.034982, 0.012036, 0.100954, -0.382579, -0.382579, 0.100954, 0.046767, -0.149427, -0.093141, -0.11495, -0.093141, -0.149427, -0.237492, 0.089786, -0.395963, 0.121053, 0.121053, 0.121053, 0.121053, 0.121053, 0.121053, 0.099889, 0.099889, 0.090581, 0.090581, 0.103437, 0.103437, 0.175929, 0.175929, 0.110317, 0.104555, 0.104982, 0.104555, 0.110317, 0.099333, 0.099333, 0.057321, 0.057321]"
CCOC(=O)C(CC(=O)[O-])c1c(C)n(C)c(=O)n(C)c1=O,"[-0.361703, 0.122855, -0.278254, 0.613195, -0.606677, -0.085533, -0.307017, 0.742766, -0.859971, -0.806265, -0.241724, 0.279924, -0.41358, -0.10943, -0.221488, 0.592282, -0.65719, -0.169332, -0.203798, 0.502211, -0.596637, 0.118126, 0.118126, 0.118126, 0.070748, 0.070748, 0.114018, 0.118306, 0.118306, 0.153318, 0.153318, 0.153318, 0.129809, 0.129809, 0.129809, 0.123161, 0.123161, 0.123161]"
O=C(OC(C)C)[C@H]1O[C@H](C[C@@H](OC)CCO)[C@@H](C)CC1,"[-0.601527, 0.595709, -0.324313, 0.308801, -0.408344, -0.404256, 0.076134, -0.367208, 0.183695, -0.293121, 0.210119, -0.329036, -0.127791, -0.254458, 0.140844, -0.652343, 0.009956, -0.362076, -0.143324, -0.185909, 0.04658, 0.124341, 0.124341, 0.124341, 0.124341, 0.124341, 0.124341, 0.078722, 0.054249, 0.10132, 0.10132, 0.040416, 0.09277, 0.09277, 0.09277, 0.098951, 0.098951, 0.053624, 0.053624, 0.436322, 0.05391, 0.108088, 0.108088, 0.108088, 0.084914, 0.084914, 0.096007, 0.096007]"
O=C(NCC1=NC2=CC=CCN2C1)c1n[nH]c2ccccc12,"[-0.657853, 0.539187, -0.381422, -0.048666, 0.311907, -0.472662, 0.287906, -0.297476, -0.09176, -0.162352, 0.017238, -0.203721, -0.127689, -0.022399, -0.271947, -0.129568, 0.156969, -0.186532, -0.086662, -0.113357, -0.116819, -0.040859, 0.300813, 0.116567, 0.116567, 0.136296, 0.11222, 0.111855, 0.06467, 0.06467, 0.115516, 0.115516, 0.371851, 0.139048, 0.112492, 0.110436, 0.11002]"
O=C(O[C@H]1[C@H](C(=O)OC)[C@H]2[N+](C)(C)[C@@H](C1)CC2)c1ccccc1,"[-0.594635, 0.606586, -0.292445, 0.196869, -0.257701, 0.621913, -0.567027, -0.23885, -0.134531, 0.079257, 0.176767, -0.279961, -0.272894, 0.10063, -0.26108, -0.187116, -0.185874, -0.084775, -0.088654, -0.097635, -0.06555, -0.096053, -0.086024, 0.061142, 0.145911, 0.113953, 0.124581, 0.112829, 0.128502, 0.155084, 0.164573, 0.155506, 0.154327, 0.15851, 0.149272, 0.11485, 0.122903, 0.126466, 0.101346, 0.117601, 0.108857, 0.108848, 0.123092, 0.117845, 0.113224, 0.117298, 0.112262]"
CCC1(c2cccc(OC)c2)CCCCN(C)C1=O,"[-0.318983, -0.127373, 0.007174, 0.093036, -0.166087, -0.07951, -0.251511, 0.259652, -0.226466, -0.13185, -0.277474, -0.178827, -0.127791, -0.156932, -0.026829, -0.106129, -0.231757, 0.437616, -0.586953, 0.108783, 0.096423, 0.104962, 0.076946, 0.081223, 0.101672, 0.109221, 0.118103, 0.111584, 0.096108, 0.095698, 0.118142, 0.086782, 0.08492, 0.074774, 0.081195, 0.080457, 0.082855, 0.072361, 0.087385, 0.109339, 0.102255, 0.115809]"
CC1(C)CC2=c3c(nc4nnnn4c3=O)SC2CO1,"[-0.43705, 0.397906, -0.43705, -0.315211, 0.279293, -0.222041, 0.259857, -0.468489, 0.448239, -0.396752, -0.071255, -0.137232, -0.071997, 0.548039, -0.486474, 0.040142, -0.112055, 0.05983, -0.356112, 0.131739, 0.131739, 0.131739, 0.131739, 0.131739, 0.131739, 0.163385, 0.163385, 0.192368, 0.084419, 0.084419]"
[NH3+]CCc1csc(C23CC4CC(CC(C4)C2)C3)n1,"[-0.424627, 0.057794, -0.220168, 0.214692, -0.295007, 0.040747, 0.164277, 0.102596, -0.210149, 0.049059, -0.193148, 0.044842, -0.192195, 0.046753, -0.191837, -0.209586, -0.199381, -0.40181, 0.371546, 0.371546, 0.371546, 0.100282, 0.100282, 0.118582, 0.118582, 0.189552, 0.080654, 0.080654, 0.051113, 0.072994, 0.072994, 0.051113, 0.072994, 0.072994, 0.051113, 0.072994, 0.072994, 0.080654, 0.080654, 0.080654, 0.080654]"
CCOc1cc(C2NC(=O)NC(C(=O)[O-])=C2OC)cc(Cl)c1O,"[-0.377105, 0.125133, -0.264086, 0.168905, -0.259582, 0.057293, 0.093789, -0.464818, 0.711357, -0.778557, -0.430426, -0.024491, 0.707445, -0.784948, -0.795576, 0.056175, -0.274867, -0.12363, -0.221788, 0.042468, -0.108658, 0.142191, -0.499356, 0.114466, 0.114466, 0.114466, 0.066025, 0.066025, 0.136632, 0.082287, 0.364962, 0.386376, 0.09869, 0.09869, 0.09869, 0.116512, 0.444844]"
Clc1c(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3CC2)ncc(Cl)c1,"[-0.058496, 0.060311, 0.280378, -0.334389, 0.568222, -0.537619, -0.156606, -0.156606, 0.568222, -0.537619, 0.036451, -0.144528, -0.144528, 0.036451, -0.156063, -0.156063, -0.375958, 0.046409, 0.127018, -0.094519, -0.153734, 0.126932, 0.126932, 0.07912, 0.113064, 0.113064, 0.07912, 0.082308, 0.082308, 0.082308, 0.082308, 0.129772, 0.186028]"
O=C1C2=C(OC(C)(C)C1)CC1(O)C(OC(C(O)(C)C)C1)C2,"[-0.620614, 0.50221, -0.233335, 0.323697, -0.28231, 0.40665, -0.42666, -0.43349, -0.36683, -0.327112, 0.320325, -0.617515, 0.125224, -0.376358, 0.126415, 0.382175, -0.686256, -0.432943, -0.436874, -0.294983, -0.178625, 0.126937, 0.133791, 0.127754, 0.124711, 0.132696, 0.137916, 0.140023, 0.142978, 0.143039, 0.147666, 0.440064, 0.052364, 0.050948, 0.446057, 0.123614, 0.117957, 0.133496, 0.122319, 0.123644, 0.128768, 0.12742, 0.110913, 0.093612, 0.098524]"
CC(C)Sc1nc2sccn2c1CCC(=O)[O-],"[-0.366327, 0.152766, -0.366327, -0.167079, 0.074187, -0.523354, 0.207358, 0.060187, -0.234762, -0.028644, -0.016113, 0.03873, -0.140823, -0.282303, 0.751604, -0.873911, -0.816614, 0.114303, 0.114303, 0.114303, 0.065096, 0.114303, 0.114303, 0.114303, 0.19248, 0.168394, 0.094609, 0.094609, 0.115208, 0.115208]"
Brc1c(O)c(O)c(Br)cc1C=O,"[-0.077094, -0.02697, 0.189162, -0.493422, 0.190485, -0.460784, -0.017104, -0.074491, -0.139991, -0.05579, 0.3671, -0.501007, 0.454964, 0.444118, 0.138814, 0.062011]"
CC1(C(=O)[O-])C(CC(=O)[O-])CCC2C1CCC1(C)C2CCC1(C)O,"[-0.364994, -0.0093, 0.686124, -0.835362, -0.828807, 0.020648, -0.315149, 0.749028, -0.83247, -0.868945, -0.152873, -0.153404, -0.024176, -0.02308, -0.152161, -0.167094, 0.083267, -0.368826, -0.041118, -0.150175, -0.234923, 0.354604, -0.44067, -0.640404, 0.107562, 0.107562, 0.107562, 0.039653, 0.106527, 0.106527, 0.073391, 0.073391, 0.071275, 0.071275, 0.058957, 0.048685, 0.068653, 0.068653, 0.076015, 0.076015, 0.102333, 0.102333, 0.102333, 0.053945, 0.067617, 0.067617, 0.090705, 0.090705, 0.115946, 0.115946, 0.115946, 0.423133]"
Cc1ccc(NC(=O)CCC(C)C#N)cc1Cl,"[-0.364608, 0.078445, -0.126403, -0.21039, 0.253005, -0.42467, 0.62696, -0.681308, -0.272589, -0.131876, 0.034701, -0.356458, 0.357632, -0.562289, -0.275191, 0.108626, -0.131408, 0.124256, 0.117164, 0.117695, 0.12146, 0.13839, 0.362113, 0.141862, 0.146222, 0.088451, 0.087151, 0.126065, 0.131435, 0.121507, 0.121538, 0.132515]"
S1(=O)(=O)O[C@@](Cc2ccccc2)(CC)C(OCC#N)=C1,"[1.316215, -0.633312, -0.633312, -0.431399, 0.252059, -0.257243, 0.109551, -0.145976, -0.096062, -0.107621, -0.096062, -0.145976, -0.154409, -0.326389, 0.27003, -0.14896, -0.017618, 0.357561, -0.482478, -0.518501, 0.117271, 0.117271, 0.110121, 0.103426, 0.105156, 0.103426, 0.110121, 0.099766, 0.099766, 0.104158, 0.104158, 0.104158, 0.176053, 0.176053, 0.259002]"
CNc1cncc(NS(C)(=O)=O)c1OC1CC1,"[-0.173639, -0.344579, 0.108725, -0.031432, -0.404053, -0.037219, 0.144364, -0.525637, 1.340265, -0.575777, -0.650144, -0.650144, 0.068831, -0.268881, 0.156238, -0.271313, -0.271313, 0.102843, 0.102843, 0.102843, 0.276018, 0.097759, 0.099788, 0.330066, 0.223476, 0.223476, 0.223476, 0.08851, 0.128654, 0.128654, 0.128654, 0.128654]"
Cn1c(NC(C)(C)CCc2ccccc2)c(C#N)c(=O)n(C)c1=O,"[-0.218193, -0.126401, 0.382611, -0.470701, 0.36518, -0.419571, -0.419571, -0.215605, -0.164796, 0.109022, -0.163619, -0.099552, -0.119309, -0.099552, -0.163619, -0.32212, 0.368541, -0.537801, 0.53988, -0.614961, -0.18502, -0.202582, 0.609859, -0.607787, 0.134874, 0.134874, 0.134874, 0.334255, 0.12777, 0.12777, 0.12777, 0.12777, 0.12777, 0.12777, 0.08631, 0.08631, 0.085204, 0.085204, 0.112112, 0.104369, 0.102733, 0.104369, 0.112112, 0.130481, 0.130481, 0.130481]"
CC1=CC2=C(C)C(C(=O)NCc3nc(C)cc(=O)[nH]3)[NH2+]C2C(C)=C1,"[-0.37772, 0.17712, -0.235973, -0.020639, 0.055297, -0.365774, -0.012208, 0.517885, -0.579905, -0.360848, -0.079679, 0.428686, -0.551008, 0.40108, -0.416702, -0.402935, 0.616611, -0.706544, -0.386087, -0.231524, 0.083648, 0.113384, -0.388065, -0.236183, 0.123545, 0.123545, 0.123545, 0.122107, 0.131881, 0.131881, 0.131881, 0.162924, 0.357867, 0.128858, 0.128858, 0.143037, 0.143037, 0.143037, 0.170418, 0.347395, 0.347677, 0.347677, 0.128183, 0.132546, 0.132546, 0.132546, 0.123093]"
COc1cc2c(c(Cl)c1N)C(=O)CC(C)(C)O2,"[-0.134846, -0.176436, 0.227724, -0.366081, 0.305025, -0.266731, 0.063177, -0.091302, 0.091596, -0.697984, 0.51263, -0.599526, -0.36241, 0.407992, -0.430933, -0.430933, -0.293349, 0.113242, 0.113242, 0.113242, 0.159991, 0.337305, 0.337305, 0.142514, 0.142514, 0.130505, 0.130505, 0.130505, 0.130505, 0.130505, 0.130505]"
n1[nH]c(NC=C2N=CC=C2)nc1NC=C1N=CC=C1,"[-0.440427, -0.195993, 0.478904, -0.294423, 0.072323, 0.109145, -0.576455, 0.104507, -0.176606, -0.179283, -0.628141, 0.468815, -0.280426, 0.085973, 0.100917, -0.545479, 0.098319, -0.203623, -0.176895, 0.383611, 0.374134, 0.1618, 0.105704, 0.134392, 0.147599, 0.359882, 0.143854, 0.102092, 0.128647, 0.137134]"
Cc1nn2c(=O)c(C3CCCC3)c(C)[nH]c2c1C(=O)[O-],"[-0.386499, 0.311028, -0.482562, 0.006264, 0.486727, -0.641758, -0.240573, 0.051471, -0.167336, -0.118677, -0.11852, -0.159026, 0.313949, -0.412422, -0.313817, 0.292007, -0.341478, 0.72421, -0.813418, -0.821446, 0.138588, 0.138215, 0.135212, 0.060779, 0.07809, 0.07066, 0.067901, 0.066217, 0.066458, 0.061676, 0.069227, 0.073737, 0.15454, 0.155886, 0.144335, 0.350354]"
O=c1c(OC)ccc(-c2c(OC)c(C=O)c(C=O)cc2)cc1,"[-0.582687, 0.434254, 0.152744, -0.202975, -0.131921, -0.210664, -0.083346, 0.045761, -0.043613, 0.208566, -0.243319, -0.126271, -0.143399, 0.349908, -0.456501, 0.019367, 0.382317, -0.519535, -0.131261, -0.074552, -0.05534, -0.216782, 0.114908, 0.114908, 0.114908, 0.149442, 0.127453, 0.10299, 0.10299, 0.10299, 0.085161, 0.066764, 0.136826, 0.135392, 0.121072, 0.153445]"
COC(=O)c1sc2cncc(Br)c2c1C,"[-0.133518, -0.224306, 0.627552, -0.596586, -0.191654, 0.079719, -0.016605, 0.071158, -0.360901, 0.030162, 0.042071, -0.076729, -0.003981, 0.148921, -0.379454, 0.117985, 0.117985, 0.117985, 0.12232, 0.114828, 0.131016, 0.131016, 0.131016]"
N#CCc1ccc(-c2cccs2)n(CC2CCCO2)c1=O,"[-0.561884, 0.393565, -0.199883, -0.0621, -0.044657, -0.23035, 0.186301, -0.061184, -0.138116, -0.110706, -0.183844, 0.090516, -0.091404, -0.099717, 0.192403, -0.188036, -0.149123, 0.080576, -0.382476, 0.459638, -0.656766, 0.165906, 0.165906, 0.140572, 0.142309, 0.145133, 0.133462, 0.168669, 0.100243, 0.100243, 0.049557, 0.085849, 0.085849, 0.079866, 0.079866, 0.056907, 0.056907]"
CCC([NH3+])C([NH+](C)CC[NH+]1CCCC1)C(F)(F)F,"[-0.32574, -0.156182, 0.142511, -0.4842, -0.183665, 0.054089, -0.286816, -0.092852, -0.085643, 0.005741, -0.035666, -0.138053, -0.138053, -0.035666, 0.737193, -0.228571, -0.228571, -0.228571, 0.116316, 0.116316, 0.116316, 0.120554, 0.120554, 0.114583, 0.412566, 0.412566, 0.412566, 0.198309, 0.283391, 0.173811, 0.173811, 0.173811, 0.1553, 0.1553, 0.142228, 0.142228, 0.337868, 0.118805, 0.118805, 0.088775, 0.088775, 0.088775, 0.088775, 0.118805, 0.118805]"
O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)co1,"[-0.799541, 0.665865, -0.802203, 0.072645, -0.179057, -0.209748, 1.175986, -0.637783, -0.637783, -0.335295, -0.057068, 0.049805, -0.343841, 0.049805, -0.057068, 0.117202, -0.108446, 0.18324, 0.089258, 0.089258, 0.080567, 0.080567, 0.080567, 0.080567, 0.089258, 0.089258, 0.173985]"
COc1ccc(-c2nc3ccccc3c(=O)n2C)c(N)c1,"[-0.127909, -0.247719, 0.294241, -0.29004, -0.065922, -0.197032, 0.368525, -0.533873, 0.245538, -0.168208, -0.05658, -0.098996, -0.079854, -0.139544, 0.50759, -0.641912, -0.094508, -0.219228, 0.315701, -0.674012, -0.368721, 0.106688, 0.106688, 0.106688, 0.127949, 0.119938, 0.125978, 0.116704, 0.118584, 0.11344, 0.12616, 0.12616, 0.12616, 0.350411, 0.350411, 0.150502]"
Cc1nn2c(S(=O)(=O)Nc3cccc(F)c3C)c(C)nc2s1,"[-0.404226, 0.264659, -0.292255, 0.140754, -0.239103, 1.222577, -0.618961, -0.618961, -0.511107, 0.215925, -0.229064, -0.051856, -0.264683, 0.248866, -0.159747, -0.060394, -0.351817, 0.296601, -0.397312, -0.510842, 0.219559, 0.062017, 0.164418, 0.164418, 0.164418, 0.356335, 0.112153, 0.119058, 0.144429, 0.130428, 0.130428, 0.130428, 0.140952, 0.140952, 0.140952]"
O1c2c(O)c(C)c(OC)cc2CCc2c1cccc2O,"[-0.275434, 0.055333, 0.186158, -0.516154, -0.097391, -0.341611, 0.211464, -0.226053, -0.129627, -0.333924, 0.036662, -0.136068, -0.129518, -0.119029, 0.218527, -0.253388, -0.061616, -0.275306, 0.298541, -0.547235, 0.437555, 0.120687, 0.120687, 0.120687, 0.10479, 0.10479, 0.10479, 0.124575, 0.090939, 0.090939, 0.088101, 0.088101, 0.128694, 0.111468, 0.139284, 0.459581]"
COc1ccccc1-n1c(N)c(C#N)c2c(c1=O)COC(C(C)C)C2,"[-0.133855, -0.206661, 0.198027, -0.22967, -0.05437, -0.125216, -0.136708, 0.054269, -0.211551, 0.42962, -0.629792, -0.254457, 0.363276, -0.584459, 0.151675, -0.212079, 0.510955, -0.644515, 0.05819, -0.320099, 0.185251, 0.063569, -0.35942, -0.35942, -0.256993, 0.110108, 0.110108, 0.110108, 0.138418, 0.116626, 0.114375, 0.136646, 0.387939, 0.387939, 0.070492, 0.070492, 0.03912, 0.056287, 0.103173, 0.103173, 0.103173, 0.103173, 0.103173, 0.103173, 0.118369, 0.118369]"
N#CCCN(Cn1nnc2ccccc12)c1ccccc1,"[-0.565601, 0.402602, -0.217837, -0.032437, -0.179606, 0.019591, 0.054454, -0.109244, -0.353462, 0.123596, -0.13953, -0.101894, -0.072758, -0.173189, 0.066465, 0.186296, -0.210901, -0.079635, -0.145731, -0.079635, -0.210901, 0.147005, 0.147005, 0.099419, 0.099419, 0.131182, 0.131182, 0.135387, 0.117011, 0.117929, 0.146907, 0.113215, 0.107895, 0.104692, 0.107895, 0.113215]"
CCCNS(=O)(=O)c1ccccc1C(C)C(C)O,"[-0.327429, -0.094069, 0.039142, -0.556236, 1.217527, -0.659782, -0.659782, -0.173648, -0.0779, -0.100346, -0.056882, -0.14688, 0.106742, -0.070458, -0.34099, 0.288607, -0.420553, -0.657551, 0.102702, 0.102702, 0.102702, 0.076561, 0.076561, 0.065461, 0.065461, 0.377572, 0.110541, 0.123322, 0.119414, 0.126028, 0.075645, 0.110481, 0.110481, 0.110481, 0.038331, 0.122265, 0.122265, 0.122265, 0.429247]"
O=c1cc[nH]c(C2[NH2+]CCc3ccc4c(c32)CCO4)c1,"[-0.736157, 0.482948, -0.31303, 0.111573, -0.255702, 0.199049, 0.055263, -0.206882, -0.003607, -0.194322, 0.028894, -0.131949, -0.218236, 0.219945, -0.048828, -0.040188, -0.187695, 0.086434, -0.303121, -0.339219, 0.152773, 0.145865, 0.383148, 0.151058, 0.368421, 0.368421, 0.11658, 0.11658, 0.108819, 0.108819, 0.11913, 0.137347, 0.101656, 0.101656, 0.076628, 0.076628, 0.161305]"
[O-][n+]1c(NCC[NH+](CC)CC)c(C)nc(C#N)c1N,"[-0.597458, 0.204202, 0.186784, -0.381824, -0.024974, -0.092474, 0.031456, -0.015672, -0.361345, -0.001104, -0.361791, 0.203928, -0.396145, -0.386324, 0.004109, 0.310966, -0.497255, 0.291196, -0.611649, 0.302399, 0.105092, 0.12461, 0.133038, 0.118595, 0.298381, 0.120076, 0.117509, 0.131741, 0.125717, 0.116149, 0.114116, 0.102774, 0.120198, 0.123107, 0.134944, 0.138551, 0.142032, 0.13687, 0.379567, 0.409907]"
CCOC(=O)c1c(F)c(F)c(SC)c(F)c1F,"[-0.364008, 0.122216, -0.277237, 0.64826, -0.595164, -0.256196, 0.193647, -0.110021, 0.150518, -0.112956, -0.127233, -0.004341, -0.35559, 0.150518, -0.112956, 0.193647, -0.110021, 0.120063, 0.120063, 0.120063, 0.077163, 0.077163, 0.150799, 0.150799, 0.150799]"
Nc1nonc1-c1noc(C(Cl)(Cl)Cl)n1,"[-0.63579, 0.37223, -0.40197, 0.088866, -0.193143, 0.008627, 0.316703, -0.198687, -0.052249, 0.304753, 0.223831, -0.063247, -0.063304, -0.059441, -0.420719, 0.386769, 0.386769]"
CC(C)(C)c1cnc(C(=O)NCc2cc(C(N)=O)no2)o1,"[-0.382915, 0.210781, -0.382915, -0.382915, 0.184464, -0.110509, -0.368588, 0.232335, 0.496877, -0.678627, -0.352521, -0.052064, 0.239169, -0.289127, 0.070906, 0.615045, -0.669353, -0.694101, -0.242757, -0.053633, -0.180862, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.117512, 0.167899, 0.35739, 0.108115, 0.108115, 0.197391, 0.397399, 0.397399]"
O=C(NN/C=C/c1ccccc1)c1noc(/C=C\c2occc2)c1,"[-0.638994, 0.528613, -0.282918, -0.239924, 0.006916, -0.256201, 0.115436, -0.161112, -0.098475, -0.124191, -0.098475, -0.161112, 0.088819, -0.291467, -0.056817, 0.270602, -0.192062, -0.125995, 0.196558, -0.177892, 0.038095, -0.200881, -0.215224, -0.296128, 0.355438, 0.307424, 0.124142, 0.127623, 0.11009, 0.105927, 0.104307, 0.105927, 0.11009, 0.144631, 0.138995, 0.129389, 0.151503, 0.154176, 0.203169]"
Nc1cc(C(F)(F)F)ccc1NS(N)(=O)=O,"[-0.690246, 0.223572, -0.214968, -0.135941, 0.767359, -0.25551, -0.265527, -0.260419, -0.131986, -0.163982, 0.147223, -0.573866, 1.394692, -0.816616, -0.640334, -0.683822, 0.364339, 0.34427, 0.139123, 0.119563, 0.125987, 0.366725, 0.42023, 0.420132]"
CC(OC(=O)C(C)S(=O)(=O)c1ccc(F)cc1)c1ccccn1,"[-0.397815, 0.190356, -0.309906, 0.633701, -0.554487, -0.246324, -0.324621, 1.100475, -0.635366, -0.635366, -0.152188, -0.037801, -0.214749, 0.334975, -0.160528, -0.214749, -0.037801, 0.201409, -0.170421, -0.02367, -0.146922, 0.10517, -0.446048, 0.132664, 0.132664, 0.132664, 0.067951, 0.187201, 0.132263, 0.132263, 0.132263, 0.137523, 0.169692, 0.169692, 0.137523, 0.135882, 0.119755, 0.127505, 0.095168]"
O=C(Cc1ncon1)Nc1cc(C(F)(F)F)ccc1Cl,"[-0.680704, 0.630407, -0.357219, 0.385397, -0.507283, 0.257117, -0.052033, -0.288063, -0.428483, 0.174029, -0.148844, -0.131057, 0.765095, -0.256062, -0.256062, -0.256062, -0.069177, -0.134932, 0.076055, -0.091079, 0.174776, 0.174776, 0.182873, 0.380833, 0.160981, 0.140192, 0.15453]"
Cc1cc(C2C[NH+]3CCCCC3C[NH2+]2)c(C)n1C1CC1,"[-0.387743, 0.16931, -0.351566, -0.141549, 0.116145, -0.116529, 0.000965, -0.049145, -0.142661, -0.121733, -0.186299, 0.092174, -0.074199, -0.22298, 0.136131, -0.389352, -0.072707, 0.090643, -0.243814, -0.247441, 0.117886, 0.124292, 0.134744, 0.152207, 0.119508, 0.139355, 0.147375, 0.335808, 0.117645, 0.116913, 0.092601, 0.083706, 0.079036, 0.082386, 0.105645, 0.095113, 0.123641, 0.137554, 0.143088, 0.357281, 0.36892, 0.140508, 0.119792, 0.128788, 0.077561, 0.123057, 0.126144, 0.123634, 0.128161]"
O1[C@H](CO)[C@@H](O)[C@@H]2OC[C@H](O)C[C@H]2[C@H]1OC1CCCCC1,"[-0.376093, 0.105075, 0.048214, -0.621561, 0.13386, -0.634266, 0.129437, -0.360913, -0.005955, 0.248273, -0.661847, -0.203946, -0.12401, 0.344608, -0.367018, 0.201601, -0.187128, -0.117394, -0.128252, -0.116565, -0.200564, 0.065851, 0.061461, 0.077732, 0.427842, 0.07427, 0.433492, 0.058269, 0.059723, 0.086284, 0.035063, 0.441903, 0.090341, 0.102431, 0.088361, 0.02885, 0.037486, 0.082267, 0.076384, 0.067489, 0.06715, 0.065027, 0.068128, 0.068112, 0.067619, 0.083706, 0.079205]"
[NH3+]CC(Cc1ccco1)c1nnc(COc2ccccc2)o1,"[-0.431273, 0.022443, -0.096917, -0.231709, 0.211943, -0.260161, -0.21078, 0.009496, -0.175917, 0.372427, -0.357818, -0.359535, 0.381645, -0.044998, -0.249996, 0.263967, -0.237889, -0.06938, -0.147223, -0.06938, -0.237889, -0.210673, 0.399271, 0.399271, 0.399271, 0.113878, 0.113878, 0.143785, 0.127996, 0.127996, 0.160483, 0.146787, 0.131666, 0.13291, 0.13291, 0.136776, 0.109279, 0.107404, 0.109279, 0.136776]"
Cc1cc(C)nc(-n2[nH]c(-c3ccccc3)c(Cl)c2=O)n1,"[-0.413155, 0.396886, -0.337326, 0.396886, -0.413155, -0.514356, 0.490449, -0.067671, -0.239508, 0.165509, 0.03627, -0.124279, -0.090361, -0.088579, -0.090361, -0.124279, -0.159847, -0.048253, 0.459542, -0.642736, -0.514356, 0.139634, 0.139634, 0.139634, 0.15453, 0.139634, 0.139634, 0.139634, 0.345235, 0.121018, 0.115393, 0.11229, 0.115393, 0.121018]"
CC(c1ccco1)[NH+](C)CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,"[-0.383216, 0.10368, 0.129513, -0.220457, -0.201817, 0.027081, -0.158292, 0.006441, -0.244235, -0.171021, 0.474287, -0.518631, -0.430086, 0.467851, -0.58791, -0.221152, 0.092016, -0.236403, -0.255272, 0.679961, -0.644785, -0.487715, 0.591769, -0.616757, 0.141959, 0.126194, 0.131782, 0.129699, 0.162811, 0.150536, 0.131454, 0.316167, 0.135463, 0.137823, 0.155271, 0.144688, 0.15284, 0.369875, 0.388695, 0.098356, 0.131028, 0.13458, 0.132721, 0.134405, 0.398804]"
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(O)=C1\C(C)=NC(C)=C(C#N)C1c1cnccc1)C,"[-0.189078, 0.513203, -0.471628, -0.30483, 0.38493, -0.419809, -0.579498, 0.318272, -0.407817, -0.167841, 0.354641, -0.60496, 0.011355, 0.023151, 0.0551, -0.429828, 0.096997, -0.133437, -0.080173, -0.166612, 0.467048, 0.143258, 0.119454, 0.139796, 0.132302, 0.141541, 0.13744, 0.079098, 0.095554, 0.090894, 0.126745, 0.122811, 0.135187, 0.131554, 0.13518]"
O=C(N1CC(=O)N(C2CCCCC2)C(=O)C1)c1[nH]c2c(cccc2)c1,"[-0.617283, 0.499983, -0.129224, -0.190538, 0.553768, -0.552856, -0.264683, 0.145639, -0.18365, -0.113151, -0.128335, -0.113151, -0.18365, 0.553768, -0.552856, -0.190538, 0.047676, -0.298425, 0.172565, 0.01722, -0.14401, -0.136732, -0.110329, -0.202535, -0.295794, 0.156163, 0.156163, 0.067134, 0.082107, 0.082107, 0.069784, 0.069784, 0.068894, 0.068894, 0.069784, 0.069784, 0.082107, 0.082107, 0.156163, 0.156163, 0.372664, 0.116419, 0.103066, 0.105135, 0.128724, 0.153975]"
CC(=O)OC(O)C(O)(OC(C)=O)C1OC(=O)C(O)C1=O,"[-0.506966, 0.72635, -0.612372, -0.335809, 0.313246, -0.599403, 0.418284, -0.618441, -0.370919, 0.735706, -0.51439, -0.572633, -0.058857, -0.264438, 0.601346, -0.558675, -0.00778, -0.551774, 0.413467, -0.418176, 0.170237, 0.170237, 0.170237, 0.079776, 0.447429, 0.452348, 0.172209, 0.172209, 0.172209, 0.165466, 0.151911, 0.457964]"
SC1=N/C(=C\c2ccc(C#N)cc2)C(=O)N1CCCn1cncc1,"[-0.146261, 0.335568, -0.521529, 0.087646, -0.133652, 0.131144, -0.122875, -0.104414, 0.035069, 0.323772, -0.517448, -0.104414, -0.122875, 0.486621, -0.576783, -0.186581, -0.003777, -0.180373, -0.041603, 0.04798, 0.087116, -0.555628, -0.04639, -0.131062, 0.251028, 0.135833, 0.130322, 0.142142, 0.142142, 0.130322, 0.099818, 0.099818, 0.093823, 0.093823, 0.106553, 0.106553, 0.147007, 0.126058, 0.155507]"
[NH3+]CC(C(=O)[O-])c1ccc(Br)s1,"[-0.435295, 0.039588, -0.178294, 0.717328, -0.829031, -0.784561, 0.02479, -0.152509, -0.158756, 0.001931, -0.065762, 0.031153, 0.3924, 0.3924, 0.3924, 0.103623, 0.103623, 0.118472, 0.135353, 0.151144]"
CC1CCCCC1([NH2+]C1CCCCCC1)C(N)=O,"[-0.359198, 0.019376, -0.152121, -0.129537, -0.113386, -0.205367, 0.104698, -0.291349, 0.148902, -0.193134, -0.108236, -0.127111, -0.127111, -0.108236, -0.193134, 0.577395, -0.644336, -0.677413, 0.116473, 0.116473, 0.116473, 0.073058, 0.076354, 0.076354, 0.075848, 0.075848, 0.078694, 0.078694, 0.106342, 0.106342, 0.353521, 0.353521, 0.060276, 0.09792, 0.09792, 0.072998, 0.072998, 0.065633, 0.065633, 0.065633, 0.065633, 0.072998, 0.072998, 0.09792, 0.09792, 0.384411, 0.384411]"
CCOC(=O)c1cc(C(=O)n2cc(Br)cn2)nn1C,"[-0.364436, 0.119834, -0.264914, 0.591822, -0.602213, -0.053625, -0.177396, 0.015506, 0.497917, -0.537255, 0.074147, -0.078637, 0.001935, -0.068461, 0.011794, -0.344239, -0.251104, 0.256699, -0.274088, 0.120638, 0.120638, 0.120638, 0.078063, 0.078063, 0.177035, 0.150422, 0.168125, 0.144364, 0.144364, 0.144364]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)N[C@H]1C)C,"[1.303581, -0.667523, -0.667523, -0.450015, -0.122816, 0.496129, -0.609617, -0.184242, 0.253323, -0.217037, -0.042674, -0.149227, -0.065402, -0.451123, 0.284734, -0.417338, -0.565273, 0.339949, 0.132978, 0.109206, 0.109038, 0.106929, 0.347329, 0.064891, 0.128342, 0.128342, 0.128342, 0.225566, 0.225566, 0.225566]"
C=CCN(CC=C)C(=[NH2+])Nc1ccccc1Cl,"[-0.319666, -0.062405, -0.031755, -0.169833, -0.031755, -0.062405, -0.319666, 0.566473, -0.625251, -0.462105, 0.178601, -0.182099, -0.081666, -0.099278, -0.143589, 0.046974, -0.101196, 0.140288, 0.140288, 0.106793, 0.113309, 0.113309, 0.113309, 0.113309, 0.106793, 0.140288, 0.140288, 0.39247, 0.39247, 0.38331, 0.145414, 0.112513, 0.114296, 0.132178]"
O=C(OCC)[C@]1([C@H]2[C@H](C(=O)OC)C2)N2O[C@]2(c2ccccc2)CC1,"[-0.589452, 0.585691, -0.256589, 0.120621, -0.365521, 0.074595, -0.063033, -0.196909, 0.639904, -0.631422, -0.239169, -0.129809, -0.226189, -0.213534, -0.265579, 0.309341, -0.009444, -0.123967, -0.092364, -0.093355, -0.092364, -0.123967, -0.221084, -0.184333, 0.075887, 0.075887, 0.120261, 0.120261, 0.120261, 0.101252, 0.139867, 0.113048, 0.113048, 0.113048, 0.137204, 0.137204, 0.116606, 0.111323, 0.109999, 0.111323, 0.116606, 0.120427, 0.120427, 0.106997, 0.106997]"
O=C(OC(/C=C/C=N/c1ccc(OC)cc1)=C\COC(=O)C)C,"[-0.617009, 0.729033, -0.302902, 0.233886, -0.160556, -0.120497, 0.151025, -0.435914, 0.184776, -0.140917, -0.219809, 0.2613, -0.246279, -0.130233, -0.219809, -0.140917, -0.231035, 0.092257, -0.310863, 0.721948, -0.626126, -0.513393, -0.515282, 0.140814, 0.124886, 0.091141, 0.121415, 0.133096, 0.106885, 0.106885, 0.106885, 0.133096, 0.121415, 0.157655, 0.092241, 0.092241, 0.168801, 0.168801, 0.168801, 0.174087, 0.174087, 0.174087]"
CS(=O)(=O)N=c1sccn1S(C)(=O)=O,"[-0.567875, 1.376487, -0.707187, -0.707187, -0.625593, 0.366364, 0.054256, -0.220091, -0.005132, -0.24766, 1.29752, -0.574929, -0.601432, -0.601432, 0.230525, 0.230525, 0.230525, 0.204147, 0.165897, 0.234092, 0.234092, 0.234092]"
C=C(COC(C)=O)c1cc2cc(C(C)=O)c(O)cc2o1,"[-0.348793, 0.038637, 0.038907, -0.276192, 0.720639, -0.509364, -0.642374, 0.176054, -0.272376, -0.022083, -0.096086, -0.198837, 0.567881, -0.465823, -0.614989, 0.341789, -0.504904, -0.365349, 0.258265, -0.205765, 0.145246, 0.146929, 0.09183, 0.093137, 0.158288, 0.17162, 0.176157, 0.174762, 0.123128, 0.147058, 0.13553, 0.15859, 0.475563, 0.182923]"
COc1cccc(C(=O)c2c(C(C)C)coc2N)c1,"[-0.126885, -0.250428, 0.273565, -0.245007, -0.048949, -0.164591, 0.010565, 0.44799, -0.642835, -0.339805, 0.005604, 0.107818, -0.360803, -0.359191, -0.086201, -0.21573, 0.490692, -0.628458, -0.257015, 0.102092, 0.102758, 0.112678, 0.130293, 0.112634, 0.114011, 0.049684, 0.098832, 0.102372, 0.105665, 0.099748, 0.106766, 0.107346, 0.133485, 0.366373, 0.405631, 0.139297]"
Cn1c(-c2ccccc2)cnc1C(=O)Nc1ccccc1,"[-0.22611, 0.056703, 0.063597, 0.038831, -0.135341, -0.090661, -0.098741, -0.090661, -0.135341, -0.067522, -0.463047, 0.105388, 0.499122, -0.588513, -0.390629, 0.248299, -0.205537, -0.082728, -0.130417, -0.082728, -0.205537, 0.123563, 0.123563, 0.123563, 0.117111, 0.110552, 0.110818, 0.110552, 0.117111, 0.137352, 0.330714, 0.126731, 0.108313, 0.106587, 0.108313, 0.126731]"
COC(C(=O)C[NH+](C)C)(c1ccccc1)c1ccccc1,"[-0.121602, -0.275209, 0.110365, 0.415889, -0.460482, -0.185625, 0.094905, -0.243152, -0.243152, 0.010714, -0.12396, -0.090465, -0.095284, -0.090465, -0.12396, 0.010714, -0.12396, -0.090465, -0.095284, -0.090465, -0.12396, 0.095688, 0.095688, 0.095688, 0.168153, 0.168153, 0.335805, 0.146042, 0.146042, 0.146042, 0.146042, 0.146042, 0.146042, 0.110854, 0.10982, 0.108392, 0.10982, 0.110854, 0.110854, 0.10982, 0.108392, 0.10982, 0.110854]"
Fc1c(C2=CC(N(CC)CC)=NCCN2)cccc1,"[-0.162052, 0.264289, -0.095585, 0.25939, -0.455217, 0.377538, -0.249382, 0.029194, -0.355088, 0.029194, -0.355088, -0.589524, 0.003073, 0.015768, -0.355164, -0.106923, -0.121849, -0.064086, -0.232821, 0.126262, 0.062907, 0.062907, 0.10878, 0.10878, 0.10878, 0.062907, 0.062907, 0.10878, 0.10878, 0.10878, 0.066994, 0.066994, 0.079328, 0.079328, 0.34415, 0.12341, 0.113253, 0.11195, 0.148356]"
CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,"[-0.323253, -0.124587, 0.146135, -0.124587, -0.323253, -0.222682, 0.091673, -0.16031, -0.081536, -0.115006, -0.11391, -0.021437, 0.242573, -0.572427, 0.552001, -0.426753, 0.04798, -0.206477, 0.143201, -0.654356, -0.449929, 0.558535, -0.689784, -0.263655, 0.099973, 0.099973, 0.099973, 0.069552, 0.069552, 0.069552, 0.069552, 0.099973, 0.099973, 0.099973, 0.096358, 0.096358, 0.115353, 0.10368, 0.110269, 0.101704, 0.364961, 0.060136, 0.060136, 0.092032, 0.092032, 0.052232, 0.052232, 0.435081, 0.381238]"
Oc1cc([C@@]2(C)[C@@H](C)C[N@H+](CCC)[C@H](CCC)C2)ccc1,"[-0.58946, 0.342125, -0.300972, 0.090497, 0.125992, -0.387894, -0.004383, -0.353546, -0.07462, -0.009144, -0.0493, -0.10658, -0.322712, 0.125091, -0.205668, -0.067515, -0.32687, -0.246987, -0.206778, -0.067225, -0.252364, 0.475775, 0.140255, 0.112921, 0.116856, 0.117797, 0.067451, 0.115871, 0.113607, 0.108221, 0.108284, 0.104706, 0.330637, 0.101622, 0.112965, 0.079974, 0.084602, 0.111407, 0.108169, 0.103963, 0.089839, 0.085256, 0.086673, 0.073567, 0.066846, 0.10241, 0.103429, 0.103994, 0.101357, 0.108617, 0.115947, 0.106773, 0.128525]"
Cc1ccn(N2CCc3ccccc32)c(=O)c1C#Cc1cccnc1,"[-0.377813, 0.212841, -0.248084, 0.026175, -0.00266, -0.113232, -0.043743, -0.175207, 0.043156, -0.13869, -0.115496, -0.094684, -0.176245, 0.078067, 0.466396, -0.677884, -0.107351, -0.084004, -0.137038, 0.090723, -0.067979, -0.136926, 0.107676, -0.413152, 0.071739, 0.135809, 0.135809, 0.135809, 0.149165, 0.146055, 0.087944, 0.087944, 0.102978, 0.102978, 0.117128, 0.106232, 0.111787, 0.126666, 0.132095, 0.135432, 0.095182, 0.104401]"
Cc1sc(C)c(-c2c(C)sc(C)c2C(=O)[O-])c1C(=O)[O-],"[-0.348183, 0.062977, -0.051882, 0.052372, -0.342068, -0.023761, -0.023761, 0.052372, -0.342068, -0.051882, 0.062977, -0.348183, -0.196688, 0.722785, -0.78969, -0.830929, -0.196688, 0.722785, -0.78969, -0.830929, 0.126553, 0.126553, 0.126553, 0.121804, 0.121804, 0.121804, 0.121804, 0.121804, 0.121804, 0.126553, 0.126553, 0.126553]"
CC1CN(c2ccccc2)C(=O)C12CCCN2C(=O)OC(C)(C)C,"[-0.352432, -0.010045, -0.055141, -0.16603, 0.193262, -0.191295, -0.080062, -0.119848, -0.080062, -0.191295, 0.459354, -0.61778, 0.094106, -0.171821, -0.131957, -0.002629, -0.257481, 0.688691, -0.649523, -0.357901, 0.453613, -0.432923, -0.432923, -0.432923, 0.11409, 0.11409, 0.11409, 0.0796, 0.091964, 0.091964, 0.12525, 0.1107, 0.108456, 0.1107, 0.12525, 0.101606, 0.101606, 0.088575, 0.088575, 0.07555, 0.07555, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527, 0.12527]"
Nc1ccc(C(=O)Cc2ccccc2Br)o1,"[-0.696403, 0.495428, -0.354782, -0.121916, 0.001001, 0.412925, -0.62556, -0.28975, 0.079953, -0.139951, -0.094373, -0.083216, -0.14236, 0.055674, -0.125055, -0.239241, 0.398846, 0.398846, 0.170232, 0.16529, 0.129161, 0.129161, 0.12263, 0.109069, 0.117792, 0.126598]"
CCC(O)=c1n(C)c2cccc3cccc(c23)n1C,"[-0.325619, -0.151356, 0.156997, -0.514069, 0.030989, -0.142972, -0.207839, 0.159718, -0.229761, -0.082985, -0.199841, 0.097267, -0.199841, -0.082985, -0.229761, 0.159718, -0.114036, -0.142972, -0.207839, 0.108988, 0.108988, 0.108988, 0.091015, 0.091015, 0.438749, 0.101057, 0.101057, 0.101057, 0.120078, 0.107357, 0.109116, 0.109116, 0.107357, 0.120078, 0.101057, 0.101057, 0.101057]"
Cc1nn(-c2ccccc2)c(Cn2nnc(-c3ccsc3)n2)c1C#N,"[-0.394543, 0.272714, -0.407642, 0.11852, 0.125606, -0.15792, -0.077722, -0.092346, -0.074485, -0.154997, 0.122543, -0.139723, 0.269901, -0.108108, -0.327377, 0.285637, 0.003241, -0.136014, -0.186791, 0.133128, -0.215215, -0.354549, -0.190452, 0.361154, -0.526713, 0.144837, 0.144522, 0.144746, 0.135136, 0.120243, 0.115716, 0.119965, 0.109398, 0.182342, 0.154723, 0.132939, 0.171889, 0.175697]"
S1[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C=C(F)[C@H]1CO,"[-0.165861, 0.145229, -0.145761, 0.664509, -0.667898, -0.467761, 0.570252, -0.646091, -0.073503, -0.345384, 0.021024, -0.325071, 0.277006, -0.136356, -0.095323, 0.106084, -0.615903, 0.110509, 0.401461, 0.126264, 0.126264, 0.126264, 0.128904, 0.182244, 0.125291, 0.064647, 0.064647, 0.444316]"
s1c(-c2c(OC)cccc2)nc([C@H]2SC[C@@H](C([O-])=O)[N@H+]2C)c1,"[0.087728, 0.189726, -0.093007, 0.239528, -0.223806, -0.12434, -0.237421, -0.056066, -0.138014, -0.094582, -0.438501, 0.158067, 0.04059, -0.133252, -0.179463, -0.013005, 0.682533, -0.787196, -0.776644, 0.010349, -0.234748, -0.232748, 0.112824, 0.1052, 0.102312, 0.13425, 0.115835, 0.11252, 0.121383, 0.156228, 0.143817, 0.113684, 0.153487, 0.350786, 0.148096, 0.141859, 0.137258, 0.204733]"
CN(C)C(=O)Cn1c(C2CC2)c(C[NH+]2CCOCC2)c2cccnc12,"[-0.230585, -0.046698, -0.230585, 0.484494, -0.65596, -0.155983, -0.079933, 0.116753, -0.072335, -0.219698, -0.219698, -0.135175, -0.065932, -0.000358, -0.090863, 0.041483, -0.35096, 0.041483, -0.090863, -0.064521, -0.069224, -0.176138, 0.098703, -0.465848, 0.268327, 0.117427, 0.117427, 0.117427, 0.117427, 0.117427, 0.117427, 0.133161, 0.133161, 0.113022, 0.121188, 0.121188, 0.121188, 0.121188, 0.126453, 0.126453, 0.321824, 0.135754, 0.135754, 0.085639, 0.085639, 0.085639, 0.085639, 0.135754, 0.135754, 0.1279, 0.124674, 0.088583]"
N#Cc1c(N2CCc3ccccc32)[nH]c(=O)[nH]c1=O,"[-0.543892, 0.362118, -0.341496, 0.391314, -0.13041, -0.01409, -0.17378, 0.044982, -0.142048, -0.109191, -0.084894, -0.190942, 0.118711, -0.436041, 0.745251, -0.663937, -0.476687, 0.604386, -0.645779, 0.096022, 0.096022, 0.110153, 0.110153, 0.125064, 0.111448, 0.113887, 0.139244, 0.375789, 0.408641]"
CC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2,"[-0.384288, 0.053542, 1.053645, -0.657087, -0.657087, -0.116408, -0.078021, -0.087292, -0.052925, -0.087292, -0.078021, -0.107784, -0.215729, 0.464258, -0.236935, -0.163661, -0.382012, 0.042888, 0.042888, -0.382012, 0.13512, 0.13512, 0.13512, 0.130417, 0.127451, 0.119366, 0.127451, 0.130417, 0.115362, 0.144452, 0.113466, 0.113466, 0.095938, 0.095938, 0.077562, 0.077562, 0.077562, 0.077562]"
C#CCC(C(=O)Nc1c(C)cccc1C)[NH+](CC)CC,"[-0.383066, 0.030513, -0.171089, -0.012839, 0.521719, -0.611286, -0.389489, 0.091852, 0.093005, -0.367579, -0.174291, -0.086679, -0.173922, 0.092906, -0.363939, -0.050303, 0.021054, -0.367136, 0.007403, -0.361005, 0.278529, 0.133421, 0.160611, 0.138854, 0.322002, 0.120742, 0.121877, 0.125101, 0.115592, 0.109013, 0.114581, 0.12788, 0.124015, 0.116252, 0.326652, 0.114207, 0.092925, 0.124637, 0.135856, 0.124936, 0.121369, 0.117392, 0.13155, 0.132762, 0.123417]"
CCC[NH2+]C1(C(F)(F)F)[NH+]=CNc2ccnc(C)c21,"[-0.32017, -0.100384, -0.016468, -0.257953, 0.19595, 0.673011, -0.205311, -0.205311, -0.205311, -0.341485, 0.340961, -0.278906, 0.257603, -0.227778, 0.154716, -0.409727, 0.330711, -0.438758, -0.209277, 0.108721, 0.108721, 0.108721, 0.091818, 0.091818, 0.119303, 0.119303, 0.374491, 0.374491, 0.39861, 0.201088, 0.422291, 0.191748, 0.118443, 0.144771, 0.144771, 0.144771]"
Clc1c2c3n(cc(C([O-])=O)c(=O)c3cc1F)CCS2(=O)=O,"[-0.034607, 0.063385, -0.225606, 0.169971, -0.02925, 0.050867, -0.256792, 0.733328, -0.82323, -0.817142, 0.4229, -0.636104, -0.07201, -0.165483, 0.238514, -0.133598, -0.021277, -0.348435, 1.168681, -0.663219, -0.656726, 0.168103, 0.17048, 0.158291, 0.114563, 0.202844, 0.221553]"
Cc1nnc(C)n1NC(=O)c1ccccc1NC(=O)c1ccccc1,"[-0.428826, 0.348153, -0.421887, -0.422806, 0.34857, -0.428977, 0.014866, -0.31822, 0.553179, -0.565749, -0.143894, -0.093567, -0.104168, -0.063372, -0.168338, 0.209859, -0.41241, 0.584508, -0.650404, -0.057303, -0.109777, -0.089806, -0.085865, -0.086309, -0.107567, 0.159751, 0.159751, 0.159751, 0.159751, 0.159751, 0.159751, 0.371804, 0.126174, 0.118265, 0.1173, 0.124273, 0.300517, 0.120583, 0.115093, 0.111916, 0.115093, 0.120583]"
CCCn1c(=NC(C)=O)n(CC(=O)OCC)c2ccccc12,"[-0.323342, -0.09715, -0.021715, -0.116908, 0.439046, -0.661988, 0.696474, -0.484717, -0.694674, -0.123551, -0.181232, 0.626789, -0.589163, -0.291853, 0.128544, -0.365498, 0.091404, -0.177773, -0.098254, -0.105059, -0.174993, 0.094082, 0.104753, 0.104753, 0.104753, 0.076823, 0.076823, 0.093656, 0.093656, 0.148783, 0.148783, 0.148783, 0.161418, 0.161418, 0.072291, 0.072291, 0.119393, 0.119393, 0.119393, 0.141588, 0.112246, 0.112246, 0.138289]"
O=C1[C@]2(C)[C@H]([C@@H]3[C@H](O)C[C@@H]4[C@@](C)([C@H]3CC2)CC[C@H](O)C4)CC1,"[-0.58097, 0.505606, 0.037621, -0.3633, -0.04026, -0.108689, 0.241078, -0.638969, -0.241058, -0.008497, 0.124774, -0.384377, -0.051325, -0.147319, -0.16621, -0.173791, -0.201488, 0.268905, -0.683106, -0.240308, -0.156782, -0.274277, 0.121892, 0.120421, 0.122659, 0.059597, 0.07412, 0.042503, 0.41141, 0.084249, 0.092836, 0.053996, 0.108934, 0.1137, 0.109474, 0.055915, 0.074804, 0.081206, 0.074676, 0.081893, 0.075894, 0.076583, 0.079404, 0.087365, 0.043829, 0.4301, 0.084782, 0.092158, 0.08547, 0.08219, 0.129126, 0.131556]"
O=C(N1N=C2C(C)=CC=C[C@]2(C)CN1C)Nc1ccccc1,"[-0.656209, 0.610619, -0.021922, -0.334633, 0.169349, 0.085203, -0.367997, -0.149625, -0.118912, -0.14568, 0.114772, -0.375207, -0.112398, -0.062552, -0.258402, -0.436413, 0.254153, -0.201561, -0.084931, -0.12703, -0.084931, -0.201561, 0.119783, 0.119783, 0.119783, 0.120363, 0.112855, 0.113904, 0.118648, 0.118648, 0.118648, 0.098531, 0.098531, 0.11009, 0.11009, 0.11009, 0.33151, 0.129755, 0.109479, 0.106141, 0.109479, 0.129755]"
CC(C)Nc1nc(NC(C)C)nc(N2CC(=O)N=C2N)n1,"[-0.39233, 0.269628, -0.39233, -0.422241, 0.584454, -0.609572, 0.584454, -0.422241, 0.269628, -0.39233, -0.39233, -0.656054, 0.558921, -0.197774, -0.173256, 0.622903, -0.666263, -0.739984, 0.617624, -0.602922, -0.656054, 0.114563, 0.114563, 0.114563, 0.042513, 0.114563, 0.114563, 0.114563, 0.34921, 0.34921, 0.042513, 0.114563, 0.114563, 0.114563, 0.114563, 0.114563, 0.114563, 0.141759, 0.141759, 0.383177, 0.383177]"
Cc1ccc(C(C(N)=O)C(C(N)=O)c2ccccc2)cc1,"[-0.375236, 0.154934, -0.158518, -0.142097, 0.068511, -0.159109, 0.631499, -0.68553, -0.701627, -0.164766, 0.631499, -0.68553, -0.701627, 0.08839, -0.143463, -0.095751, -0.10674, -0.095751, -0.143463, -0.142097, -0.158518, 0.118003, 0.118003, 0.118003, 0.111842, 0.110378, 0.103561, 0.384902, 0.384902, 0.103561, 0.384902, 0.384902, 0.108544, 0.108558, 0.105607, 0.108558, 0.108544, 0.110378, 0.111842]"
CC(c1ccccc1)N1CCC2(CCCN2C(=O)c2ccccc2)C1=O,"[-0.381125, 0.150818, 0.041194, -0.140482, -0.09576, -0.102718, -0.09576, -0.140482, -0.183046, -0.016942, -0.216125, 0.128555, -0.179467, -0.12479, -0.015723, -0.185981, 0.498676, -0.646334, -0.04754, -0.120026, -0.088099, -0.09626, -0.088099, -0.120026, 0.45764, -0.632527, 0.117797, 0.117797, 0.117797, 0.060246, 0.10974, 0.108513, 0.104492, 0.108513, 0.10974, 0.079043, 0.079043, 0.107409, 0.107409, 0.099522, 0.099522, 0.090271, 0.090271, 0.077692, 0.077692, 0.119572, 0.113603, 0.111568, 0.113603, 0.119572]"
N#CC1=C(N)N(c2cc(C)ccc2)[C@@H](c2ccccc2)C1(C#N)C#N,"[-0.628872, 0.362777, -0.328858, 0.423941, -0.607745, -0.213538, 0.18438, -0.243031, 0.180513, -0.377301, -0.174328, -0.068295, -0.19096, 0.059413, 0.022325, -0.125352, -0.087516, -0.093971, -0.087516, -0.125352, 0.077914, 0.292946, -0.43432, 0.292946, -0.43432, 0.392414, 0.392414, 0.142624, 0.121221, 0.121221, 0.121221, 0.115376, 0.109397, 0.124992, 0.117297, 0.117416, 0.110328, 0.110453, 0.110328, 0.117416]"
CC1CCc2nc(CC([NH3+])C(C)(C)C)sc2C1,"[-0.364394, 0.089987, -0.151953, -0.180297, 0.165689, -0.46526, 0.226668, -0.258363, 0.155352, -0.475307, 0.206788, -0.392766, -0.392766, -0.392766, -0.019296, -0.040678, -0.182437, 0.104596, 0.104596, 0.104596, 0.050956, 0.078798, 0.078798, 0.091841, 0.091841, 0.135378, 0.135378, 0.066445, 0.396365, 0.396365, 0.396365, 0.116594, 0.116594, 0.116594, 0.116594, 0.116594, 0.116594, 0.116594, 0.116594, 0.116594, 0.095069, 0.095069]"
C[NH2+]C(C)(C(=O)OC)c1ccc(Cl)cc1Cl,"[-0.197306, -0.184652, 0.1383, -0.422722, 0.523644, -0.55245, -0.222396, -0.128103, -0.071506, -0.077778, -0.161978, 0.182941, -0.117005, -0.215935, 0.121308, -0.057375, 0.143667, 0.143667, 0.143667, 0.349952, 0.349952, 0.159433, 0.159433, 0.159433, 0.120508, 0.120508, 0.120508, 0.14938, 0.150598, 0.172309]"
Clc1ccc(C(=O)c2n(C)c(CC([O-])=O)cc2CO)cc1,"[-0.149125, 0.157772, -0.152457, -0.097301, -0.032303, 0.404368, -0.589715, -0.108656, 0.043551, -0.217352, 0.199354, -0.349338, 0.749378, -0.840885, -0.822627, -0.333741, 0.015263, 0.106187, -0.616726, -0.094684, -0.159274, 0.138966, 0.127211, 0.12078, 0.120142, 0.119538, 0.156112, 0.126251, 0.151854, 0.07084, 0.055171, 0.428646, 0.129565, 0.143234]"
ClC1=C(NCC[NH+]2CCOCC2)C(=O)c2c(nccc2)C1=O,"[-0.080393, -0.11438, 0.114205, -0.237139, -0.025433, -0.076424, 0.002261, -0.089124, 0.041669, -0.353122, 0.042781, -0.09027, 0.403786, -0.429976, -0.100353, 0.152535, -0.385062, 0.138307, -0.125798, -0.016082, 0.357136, -0.578468, 0.337175, 0.109948, 0.101283, 0.138295, 0.137721, 0.340117, 0.133066, 0.141029, 0.069178, 0.101005, 0.071227, 0.095344, 0.146763, 0.13649, 0.108229, 0.146159, 0.136315]"
O=C(c1ccccc1)C1C(O)(c2ccccc2)CC[N+](CC)(C)C1,"[-0.528564, 0.477573, -0.043171, -0.098865, -0.091869, -0.074914, -0.089428, -0.109251, -0.20222, 0.310153, -0.592293, -0.009262, -0.129086, -0.091628, -0.104849, -0.088118, -0.13614, -0.260877, -0.055742, 0.180504, -0.021038, -0.362273, -0.275424, -0.086364, 0.112844, 0.111442, 0.108109, 0.111094, 0.130098, 0.128127, 0.433534, 0.105125, 0.104432, 0.10282, 0.103573, 0.116888, 0.113921, 0.138434, 0.13132, 0.117222, 0.116405, 0.117894, 0.136527, 0.122916, 0.121076, 0.155131, 0.155521, 0.156442, 0.10164, 0.130608]"
Cc1oc(NC(=O)C(C)[NH2+]C(c2ccccc2)C(C)C)c(C#N)c1C,"[-0.400456, 0.207349, -0.215033, 0.38388, -0.425016, 0.550122, -0.551427, 0.057638, -0.390972, -0.258547, 0.061221, 0.037059, -0.141358, -0.09129, -0.100708, -0.09129, -0.141358, 0.068144, -0.363459, -0.363459, -0.227848, 0.374112, -0.546477, 0.000762, -0.340344, 0.142624, 0.142624, 0.142624, 0.393014, 0.145366, 0.14817, 0.14817, 0.14817, 0.338326, 0.338326, 0.097469, 0.124103, 0.111395, 0.110536, 0.111395, 0.124103, 0.075601, 0.113711, 0.113711, 0.113711, 0.113711, 0.113711, 0.113711, 0.128158, 0.128158, 0.128158]"
Cc1ccc(C)c(-c2csc(C(C)[NH+]3CC[NH2+]CC3)n2)c1,"[-0.370978, 0.154126, -0.166187, -0.157447, 0.112512, -0.371113, -0.018252, 0.205273, -0.26176, 0.112429, 0.112177, 0.10264, -0.404395, -0.040573, -0.077058, -0.037544, -0.186953, -0.037544, -0.077058, -0.416332, -0.199043, 0.117495, 0.117495, 0.117495, 0.11117, 0.109827, 0.118922, 0.118922, 0.118922, 0.194721, 0.141146, 0.144603, 0.144603, 0.144603, 0.336471, 0.141427, 0.141427, 0.137644, 0.137644, 0.376156, 0.376156, 0.137644, 0.137644, 0.141427, 0.141427, 0.118092]"
COC(=O)C([NH2+]C(C)(C)CO)c1ccc(OC)cc1,"[-0.133726, -0.228359, 0.57631, -0.543458, -0.042707, -0.288136, 0.311063, -0.430087, -0.437809, 0.029322, -0.595723, 0.000272, -0.11208, -0.208044, 0.273594, -0.23935, -0.130495, -0.23133, -0.097937, 0.120796, 0.120796, 0.120796, 0.145126, 0.350355, 0.350355, 0.140883, 0.140883, 0.140883, 0.140883, 0.140883, 0.140883, 0.088279, 0.088279, 0.443398, 0.129379, 0.136022, 0.108131, 0.108131, 0.108131, 0.136022, 0.129379]"
O(c1ccc(C(C#Cc2c(N)nc(N)nc2C)(C)C)cc1)C,"[-0.25715, 0.256988, -0.231289, -0.115476, 0.018676, 0.239509, -0.154292, -0.138747, -0.179509, 0.481745, -0.634437, -0.6796, 0.632583, -0.70896, -0.662047, 0.363543, -0.400382, -0.380585, -0.380585, -0.115476, -0.231289, -0.130221, 0.127775, 0.107239, 0.367901, 0.367901, 0.385674, 0.385674, 0.13468, 0.13468, 0.13468, 0.118121, 0.118121, 0.118121, 0.118121, 0.118121, 0.118121, 0.107239, 0.127775, 0.105686, 0.105686, 0.105686]"
[NH3+]C1(c2cccc(Br)c2)CCOCC1,"[-0.501917, 0.271134, 0.020159, -0.142897, -0.062709, -0.141581, 0.122149, -0.139932, -0.18395, -0.268734, 0.078778, -0.354478, 0.078778, -0.268734, 0.401106, 0.401106, 0.401106, 0.132546, 0.119509, 0.132926, 0.142552, 0.121689, 0.121689, 0.069083, 0.069083, 0.069083, 0.069083, 0.121689, 0.121689]"
Cc1cccc(Cc2sc(SCC(=O)[O-])nc2N)c1,"[-0.373209, 0.167175, -0.185125, -0.088102, -0.171637, 0.111078, -0.170733, -0.122545, 0.026021, 0.134494, -0.089144, -0.288026, 0.759774, -0.82803, -0.822663, -0.475468, 0.363211, -0.704011, -0.230939, 0.117601, 0.117601, 0.117601, 0.107534, 0.103064, 0.102557, 0.111159, 0.111159, 0.133666, 0.133666, 0.359409, 0.359409, 0.113452]"
CCOC(=O)c1c(O)cc(Br)cc1F,"[-0.364096, 0.125655, -0.288427, 0.65443, -0.60971, -0.335981, 0.382318, -0.516396, -0.32485, 0.181102, -0.114443, -0.323522, 0.332222, -0.140644, 0.120283, 0.120283, 0.120283, 0.074604, 0.074604, 0.476463, 0.181295, 0.174528]"
Clc1ccc(OC[C@H]2O[C@]3(c4cnccc4)N(C(=O)CC3)C2)cc1,"[-0.166164, 0.125352, -0.138098, -0.210927, 0.259891, -0.255838, -0.009002, 0.174182, -0.37506, 0.352762, -0.055669, 0.073912, -0.424878, 0.103525, -0.138351, -0.051453, -0.265092, 0.587744, -0.640511, -0.266456, -0.210038, -0.079246, -0.210927, -0.138098, 0.13318, 0.142573, 0.090508, 0.090508, 0.060477, 0.096966, 0.093146, 0.132122, 0.121932, 0.142392, 0.142392, 0.114301, 0.114301, 0.103942, 0.103942, 0.142573, 0.13318]"
S1C(=O)[C@]2(C)N(C(=O)[C@@H]1C)Cc1c(cccc1)C2,"[-0.096999, 0.368747, -0.453794, 0.190354, -0.410993, -0.222672, 0.515567, -0.600435, -0.054426, -0.33998, -0.053158, 0.029349, 0.069584, -0.150116, -0.105072, -0.106867, -0.148051, -0.238514, 0.135388, 0.145888, 0.141556, 0.144703, 0.122392, 0.128345, 0.119312, 0.086371, 0.106088, 0.115466, 0.10797, 0.108955, 0.117612, 0.115189, 0.112241]"
CCN(Cc1ccc(OC)c(OC)c1)S(N)(=O)=O,"[-0.36069, 0.041153, -0.324759, -0.044918, 0.075598, -0.142606, -0.217518, 0.145597, -0.194418, -0.136105, 0.148536, -0.25006, -0.128512, -0.257057, 1.341695, -0.819224, -0.676953, -0.676953, 0.113489, 0.113489, 0.113489, 0.072078, 0.072078, 0.086135, 0.086135, 0.115017, 0.132078, 0.101818, 0.101818, 0.101818, 0.101818, 0.101818, 0.101818, 0.134842, 0.413728, 0.413728]"
O=C(c1ccc[nH]c1=O)N1CC[NH+](C2CC2)CC1Cc1ccccc1,"[-0.611028, 0.529077, -0.238612, -0.009004, -0.212515, 0.111443, -0.297799, 0.536348, -0.717857, -0.210194, -0.069204, -0.060191, -0.014905, 0.073913, -0.253817, -0.253817, -0.10778, 0.117475, -0.218726, 0.102912, -0.15791, -0.097456, -0.11403, -0.097456, -0.15791, 0.142372, 0.140532, 0.135815, 0.394634, 0.118202, 0.118202, 0.126655, 0.126655, 0.35013, 0.124196, 0.136551, 0.136551, 0.136551, 0.136551, 0.128136, 0.128136, 0.090979, 0.104882, 0.104882, 0.114601, 0.106363, 0.106499, 0.106363, 0.114601]"
O=C([O-])C(O)(c1ccccc1)C(O)c1ccccc1,"[-0.763453, 0.637867, -0.793722, 0.110689, -0.574013, 0.019816, -0.131639, -0.093545, -0.114015, -0.093545, -0.131639, 0.158039, -0.619834, 0.047578, -0.131962, -0.10396, -0.108873, -0.10396, -0.131962, 0.402423, 0.105379, 0.106537, 0.105897, 0.106537, 0.105379, 0.048789, 0.411387, 0.103953, 0.108, 0.105897, 0.108, 0.103953]"
Nc1nc2cc(C(=O)[O-])ccn2c1Br,"[-0.692297, 0.372307, -0.648791, 0.304018, -0.203922, -0.041894, 0.69082, -0.816296, -0.820517, -0.165642, -0.00835, 0.032681, -0.091482, -0.049616, 0.37141, 0.37141, 0.143432, 0.126363, 0.126368]"
CC(C)(C)c1cc(NC(N)=O)n(Cc2ccccc2)n1,"[-0.37663, 0.222251, -0.376086, -0.376977, 0.179491, -0.405721, 0.286701, -0.472577, 0.773609, -0.750878, -0.719934, 0.041547, -0.092885, 0.073151, -0.167174, -0.088206, -0.105215, -0.09216, -0.132418, -0.454179, 0.109551, 0.109551, 0.109551, 0.109551, 0.109551, 0.109551, 0.109551, 0.109551, 0.109551, 0.15227, 0.336673, 0.392091, 0.392091, 0.111134, 0.111134, 0.116771, 0.10689, 0.105616, 0.10689, 0.116771]"
S1(=O)(=O)N=C(N(CC)CC)C(c2ccc(OC)cc2)=C1,"[1.267225, -0.651374, -0.651374, -0.690349, 0.350172, -0.063141, 0.017177, -0.353436, 0.017177, -0.353436, 0.060143, 0.026878, -0.102438, -0.220182, 0.267738, -0.245457, -0.127676, -0.220182, -0.102438, -0.319521, 0.081933, 0.081933, 0.115678, 0.115678, 0.115678, 0.081933, 0.081933, 0.115678, 0.115678, 0.115678, 0.123611, 0.136604, 0.106904, 0.106904, 0.106904, 0.136604, 0.123611, 0.231554]"
CCOC(=O)C([NH3+])c1cc(C(F)(F)F)nn1C,"[-0.362026, 0.124912, -0.269957, 0.569402, -0.552487, 0.02384, -0.438574, 0.052358, -0.264927, -0.043295, 0.767967, -0.251261, -0.251261, -0.251261, -0.34252, 0.222916, -0.265018, 0.122044, 0.122044, 0.122044, 0.077529, 0.077529, 0.170381, 0.404251, 0.404251, 0.404251, 0.199436, 0.142477, 0.142477, 0.142477]"
C#CCC(C)(C)COC(=O)c1cc(N2CCNC2=O)ccc1F,"[-0.442349, 0.042186, -0.168008, 0.212976, -0.38758, -0.38758, -0.000306, -0.249713, 0.62189, -0.618427, -0.179821, -0.174271, 0.182728, -0.204226, -0.03869, 0.026562, -0.459537, 0.643276, -0.698397, -0.125778, -0.212387, 0.282225, -0.146137, 0.278066, 0.115449, 0.115449, 0.112678, 0.112678, 0.112678, 0.112678, 0.112678, 0.112678, 0.083305, 0.083305, 0.122064, 0.093536, 0.093536, 0.078364, 0.078364, 0.374404, 0.130692, 0.158765]"
Clc1ccc(C[NH2+]C[C@H]([C@H]2[C@H](c3nc[nH]c3)C2)CC)cc1,"[-0.146188, 0.158166, -0.160284, -0.119622, 0.054902, -0.06361, -0.176353, -0.043832, -0.019752, -0.047946, -0.086524, 0.160086, -0.587617, 0.136059, -0.2192, -0.131251, -0.269731, -0.117511, -0.326264, -0.121668, -0.157801, 0.137782, 0.134107, 0.121809, 0.130673, 0.362825, 0.328348, 0.107846, 0.105951, 0.075392, 0.078016, 0.094542, 0.119808, 0.369927, 0.143525, 0.116544, 0.120364, 0.076827, 0.085262, 0.102924, 0.101905, 0.102594, 0.13209, 0.136881]"
Cc1ccc(-n2c(N3CCN(c4ccccc4)CC3)nc(C)c2O)cc1,"[-0.379624, 0.156939, -0.151956, -0.167157, 0.171584, -0.176719, 0.372846, -0.218159, -0.03506, -0.047543, -0.199275, 0.18499, -0.220616, -0.083067, -0.15698, -0.083067, -0.220616, -0.047543, -0.03506, -0.634578, 0.094876, -0.35828, 0.235022, -0.554122, -0.167157, -0.151956, 0.119816, 0.119816, 0.119816, 0.116451, 0.128032, 0.077917, 0.077917, 0.083541, 0.083541, 0.115791, 0.105297, 0.103701, 0.105297, 0.115791, 0.083541, 0.083541, 0.077917, 0.077917, 0.121133, 0.121133, 0.121133, 0.468759, 0.128032, 0.116451]"
[NH+]1(C2c3c(cccc3)CCc3c2cccc3)CC([NH+](CC#C)CC#C)C1,"[-0.03431, 0.041553, -0.012969, 0.072735, -0.152151, -0.097256, -0.097399, -0.152394, -0.172355, -0.15537, 0.068502, -0.000414, -0.157867, -0.097851, -0.095457, -0.149648, -0.109304, 0.060345, 0.010072, -0.050261, -0.013965, -0.336438, -0.04354, -0.013318, -0.309031, -0.101053, 0.32529, 0.11645, 0.114754, 0.109559, 0.109663, 0.127778, 0.094471, 0.103408, 0.089173, 0.09425, 0.123823, 0.111663, 0.106947, 0.114374, 0.143367, 0.166089, 0.160076, 0.336874, 0.176181, 0.156288, 0.284588, 0.152621, 0.16505, 0.284863, 0.162365, 0.169179]"
P([O-])([O-])(=O)CC[C@H]1C[C@@H](n2c3ncnc(N)c3nc2)CC1,"[1.310735, -0.874743, -0.875698, -0.864282, -0.388701, -0.110171, 0.045396, -0.222179, 0.149816, -0.108396, 0.268035, -0.49978, 0.226905, -0.5375, 0.399877, -0.660657, -0.059833, -0.433746, 0.0821, -0.178636, -0.151129, 0.061025, 0.066798, 0.057611, 0.06561, 0.03046, 0.067846, 0.080381, 0.048057, 0.034236, 0.318119, 0.299964, 0.094807, 0.061005, 0.054383, 0.069279, 0.073006]"
O=C1C=C(c2occc2)OC2(C1)CC[NH+](CCc1ccccc1)CC2,"[-0.64939, 0.545757, -0.439803, 0.284914, 0.101587, -0.147843, 0.059696, -0.196881, -0.169144, -0.262135, 0.321713, -0.367987, -0.258195, -0.018419, -0.021745, -0.035217, -0.204272, 0.109431, -0.159751, -0.096815, -0.111939, -0.093194, -0.163764, -0.029956, -0.246029, 0.172074, 0.148598, 0.158624, 0.168894, 0.145726, 0.146213, 0.1252, 0.132134, 0.124106, 0.112844, 0.338828, 0.105821, 0.116602, 0.101151, 0.108553, 0.116627, 0.106101, 0.106335, 0.104643, 0.112842, 0.125734, 0.122254, 0.119625, 0.129849]"
CC(C)C(C#N)NC(=O)Nc1ccc(Cl)cc1,"[-0.374741, 0.084636, -0.368327, 0.096, 0.319769, -0.512923, -0.492683, 0.710258, -0.686073, -0.459814, 0.249464, -0.187294, -0.145558, 0.129257, -0.164957, -0.147363, -0.184861, 0.121707, 0.111269, 0.121461, 0.075988, 0.11898, 0.112593, 0.111539, 0.116798, 0.350855, 0.364326, 0.140982, 0.1316, 0.131615, 0.125497]"
CCOC(=O)c1c[nH+]c2c(c(C3CC3)nn2C)c1N1CCOCC1,"[-0.373737, 0.124168, -0.298083, 0.602507, -0.549735, -0.241568, 0.122805, -0.235358, 0.236889, -0.211182, 0.183789, -0.073055, -0.220124, -0.20612, -0.371, 0.150145, -0.25529, 0.241435, -0.07132, -0.084967, 0.041931, -0.338531, 0.027965, -0.078394, 0.122316, 0.129634, 0.116951, 0.085251, 0.074813, 0.165152, 0.403712, 0.111477, 0.124357, 0.120943, 0.104701, 0.122833, 0.145748, 0.134736, 0.145951, 0.096978, 0.115304, 0.09738, 0.071311, 0.069568, 0.096852, 0.108518, 0.112347]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@](OC)(C)[C@H](O)[C@H]1CO,"[-0.356324, 0.218864, -0.131313, 0.290425, -0.547346, 0.290614, -0.582247, 0.451201, -0.634924, -0.041372, -0.463796, 0.161435, 0.214116, -0.317443, -0.126457, -0.438514, 0.123377, -0.612229, 0.106617, 0.051168, -0.626724, 0.073066, 0.087999, 0.389346, 0.389346, 0.126552, 0.097059, 0.097059, 0.097059, 0.1371, 0.1371, 0.1371, 0.076254, 0.456426, 0.073747, 0.072151, 0.072151, 0.451358]"
CC(C)c1c(OC(=O)N(C)C)c(C#N)c2[nH]c3ccccc3n2c1=O,"[-0.362591, 0.140944, -0.362591, -0.2301, 0.254584, -0.296474, 0.67264, -0.64945, -0.135131, -0.215463, -0.215463, -0.258603, 0.363711, -0.545646, 0.336736, -0.320573, 0.159316, -0.179328, -0.093156, -0.10178, -0.158554, 0.10199, -0.15012, 0.510538, -0.570449, 0.106437, 0.106437, 0.106437, 0.052616, 0.106437, 0.106437, 0.106437, 0.117168, 0.117168, 0.117168, 0.117168, 0.117168, 0.117168, 0.395905, 0.147842, 0.118791, 0.117549, 0.130681]"
COC(c1ccc(Cl)cc1)C(C)NS(C)(=O)=O,"[-0.133193, -0.262601, 0.091331, 0.023302, -0.114173, -0.162447, 0.152743, -0.158434, -0.162447, -0.114173, 0.176789, -0.385085, -0.599311, 1.334499, -0.562595, -0.690782, -0.690782, 0.093173, 0.093173, 0.093173, 0.057867, 0.121523, 0.133527, 0.133527, 0.121523, 0.064659, 0.117948, 0.117948, 0.117948, 0.352501, 0.212957, 0.212957, 0.212957]"
Cn1c(=O)c(C=Cc2ccsc2)nc2ccccc12,"[-0.226362, -0.035828, 0.438997, -0.636354, 0.15011, -0.177741, -0.058725, 0.078754, -0.163353, -0.190534, 0.111601, -0.225591, -0.372211, 0.138127, -0.149903, -0.107466, -0.065265, -0.191644, 0.105968, 0.129518, 0.129518, 0.129518, 0.116048, 0.10258, 0.141707, 0.166135, 0.17286, 0.124877, 0.116464, 0.117501, 0.130693]"
O=c1n(CCC)c(=O)c2nc([C@@H]3[C@H]4[C@H]5O[C@H]5[C@@H](C3)C4)[nH]c2n1CCC,"[-0.635379, 0.602309, -0.24426, -0.007091, -0.09754, -0.32086, 0.506183, -0.630961, -0.099289, -0.5184, 0.358758, -0.088817, -0.032706, 0.068566, -0.355832, 0.06584, -0.016284, -0.177691, -0.203891, -0.347869, 0.276417, -0.17408, -0.021417, -0.102366, -0.322806, 0.08991, 0.08991, 0.076387, 0.076387, 0.104451, 0.104451, 0.104451, 0.094092, 0.088463, 0.097484, 0.093943, 0.082883, 0.094262, 0.094262, 0.094272, 0.094272, 0.356558, 0.104681, 0.104681, 0.080157, 0.080157, 0.104451, 0.104451, 0.104451]"
CC(C)(C)C(=O)CSc1nc2[nH]c(=O)[nH]c(=O)c2s1,"[-0.381264, 0.157698, -0.381264, -0.381264, 0.483506, -0.507022, -0.281785, 0.050532, 0.144166, -0.413221, 0.400064, -0.431688, 0.731497, -0.698027, -0.47776, 0.604117, -0.653688, -0.304177, 0.131529, 0.118774, 0.118774, 0.118774, 0.118774, 0.118774, 0.118774, 0.118774, 0.118774, 0.118774, 0.151408, 0.151408, 0.425316, 0.410948]"
O=C(OC)[C@]12Oc3c(c(O)cc(C)c3)C(=O)C1=C(O)OC=C[C@H]2O,"[-0.575182, 0.542059, -0.209933, -0.131174, 0.127616, -0.282003, 0.300892, -0.313397, 0.376705, -0.530713, -0.341285, 0.244265, -0.380604, -0.328871, 0.474304, -0.560934, -0.406894, 0.550404, -0.508611, -0.228022, 0.077215, -0.244721, 0.213851, -0.60114, 0.11702, 0.126919, 0.119108, 0.407873, 0.13961, 0.129086, 0.126409, 0.125326, 0.144804, 0.490404, 0.129258, 0.159655, 0.066719, 0.453983]"
CCC1C[NH2+]C(C(C)C)CN1c1cc(Cl)ccn1,"[-0.32695, -0.12849, 0.088022, -0.049823, -0.202451, 0.085275, 0.07029, -0.36737, -0.36737, -0.087017, -0.287633, 0.35763, -0.288308, 0.219252, -0.110468, -0.23577, 0.145066, -0.480694, 0.106837, 0.106837, 0.106837, 0.083237, 0.083237, 0.070133, 0.118541, 0.118541, 0.357608, 0.357608, 0.097261, 0.066087, 0.114016, 0.114016, 0.114016, 0.114016, 0.114016, 0.114016, 0.094476, 0.094476, 0.161872, 0.157112, 0.102014]"
COC(=O)C(O)Cc1sc(-c2ccccc2Cl)nc1C,"[-0.127833, -0.235423, 0.570621, -0.59074, 0.12768, -0.606792, -0.196762, -0.046697, 0.023069, 0.167449, -0.031096, -0.107153, -0.097687, -0.067764, -0.159517, 0.125599, -0.12261, -0.482348, 0.230206, -0.37867, 0.114239, 0.114239, 0.114239, 0.08877, 0.439881, 0.11912, 0.11912, 0.129232, 0.117175, 0.121585, 0.138081, 0.130263, 0.130263, 0.130263]"
O1[C@@H](C[C@H]2C(C)(C)[C@H]3C[C@@H]2CC3)OC[C@H]1C[NH+]1CCCCC1,"[-0.387813, 0.375341, -0.270351, -0.039866, 0.178465, -0.387638, -0.384679, -0.033699, -0.206943, -0.006538, -0.158027, -0.155811, -0.351727, -0.007392, 0.166171, -0.13368, 0.001295, -0.046179, -0.150732, -0.126683, -0.150991, -0.033099, 0.047083, 0.098209, 0.101745, 0.053674, 0.109129, 0.106201, 0.103918, 0.103441, 0.108327, 0.104693, 0.059489, 0.080222, 0.086237, 0.05089, 0.066971, 0.069235, 0.068723, 0.068972, 0.093196, 0.089213, 0.074584, 0.117792, 0.129821, 0.325667, 0.114722, 0.120275, 0.102891, 0.085416, 0.0762, 0.075195, 0.087164, 0.09867, 0.117574, 0.11504]"
CC(C)(C)Oc1nccc(OC2CC2)c1NS(C)(=O)=O,"[-0.426467, 0.448654, -0.426467, -0.426467, -0.318973, 0.375293, -0.446124, 0.126664, -0.31393, 0.243823, -0.227978, 0.164513, -0.267763, -0.267763, -0.03665, -0.552371, 1.328954, -0.561364, -0.674951, -0.674951, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.099307, 0.141546, 0.081961, 0.129354, 0.129354, 0.129354, 0.129354, 0.375524, 0.20898, 0.20898, 0.20898]"
Cc1noc(C)c1C(=O)NC(C)CC1=CCC[NH+](CCCF)C1,"[-0.392125, 0.283137, -0.36337, -0.076667, 0.308524, -0.423838, -0.298622, 0.620498, -0.718505, -0.431241, 0.222943, -0.397963, -0.233382, 0.065876, -0.179539, -0.135644, -0.04085, -0.009253, -0.035268, -0.218846, 0.118872, -0.217578, -0.08701, 0.147421, 0.147421, 0.147421, 0.157939, 0.157939, 0.157939, 0.372371, 0.065773, 0.11711, 0.11711, 0.11711, 0.098049, 0.098049, 0.118143, 0.103488, 0.103488, 0.11837, 0.11837, 0.332758, 0.112689, 0.112689, 0.114004, 0.114004, 0.063298, 0.063298, 0.1318, 0.1318]"
Cc1nnnn1Cc1nc(CCc2ccccc2)nn1C(C)(C)C,"[-0.421466, 0.363022, -0.406648, -0.135523, -0.142404, 0.083191, -0.128534, 0.25453, -0.507098, 0.3417, -0.199303, -0.158609, 0.108397, -0.161163, -0.096776, -0.118845, -0.096776, -0.161163, -0.412398, 0.065257, 0.346154, -0.416954, -0.416954, -0.416954, 0.155145, 0.155145, 0.155145, 0.154259, 0.154259, 0.109092, 0.109092, 0.088059, 0.088059, 0.111095, 0.103174, 0.10556, 0.103174, 0.111095, 0.125885, 0.125885, 0.125885, 0.125885, 0.125885, 0.125885, 0.125885, 0.125885, 0.125885]"
O=C(NCC1CC[NH+](C2CC2)C1)Nc1ccc(Cl)cc1,"[-0.703452, 0.694632, -0.468068, -0.002789, -0.005166, -0.184488, -0.045824, 0.032991, 0.043727, -0.251308, -0.251308, -0.081438, -0.473343, 0.246381, -0.187393, -0.154294, 0.128993, -0.166983, -0.154294, -0.187393, 0.35085, 0.080395, 0.080395, 0.070553, 0.104323, 0.104323, 0.115818, 0.115818, 0.333747, 0.123324, 0.134891, 0.134891, 0.134891, 0.134891, 0.120313, 0.120313, 0.374546, 0.131961, 0.136306, 0.136306, 0.131961]"
CCN(CC)C(=O)Cn1c(=O)c2ccccc2n1-c1ccccc1,"[-0.358345, 0.024468, -0.160429, 0.024468, -0.358345, 0.501702, -0.634903, -0.18878, -0.098993, 0.488184, -0.631697, -0.14931, -0.061981, -0.12574, -0.044032, -0.178399, 0.151757, -0.098474, 0.153726, -0.177536, -0.076818, -0.114317, -0.076818, -0.177536, 0.11497, 0.11497, 0.11497, 0.082845, 0.082845, 0.082845, 0.082845, 0.11497, 0.11497, 0.11497, 0.137851, 0.137851, 0.124665, 0.117354, 0.116461, 0.127253, 0.126504, 0.112602, 0.107299, 0.112602, 0.126504]"
O=C1O[C@H]2[C@@H](O)[C@@]3(C)[C@]4(OC4)[C@@H]4O[C@@H]4[C@]3(O)[C@@H]1[C@H]2C(=C)C,"[-0.616847, 0.651096, -0.33699, 0.105722, 0.165349, -0.540321, -0.018689, -0.3744, 0.185636, -0.347973, -0.081054, 0.011692, -0.301558, 0.028285, 0.261443, -0.601366, -0.231824, -0.10634, 0.188332, -0.42402, -0.380372, 0.097376, 0.061608, 0.439241, 0.121725, 0.121725, 0.121725, 0.121385, 0.121385, 0.12392, 0.12892, 0.37875, 0.147722, 0.118649, 0.14347, 0.14347, 0.124376, 0.124376, 0.124376]"
o1c(C(O)(c2occc2)C2[NH+]3CCC(C2)CC3)ccc1,"[-0.149816, 0.110059, 0.183683, -0.586828, 0.112206, -0.149202, 0.023971, -0.201103, -0.213083, 0.039237, 0.010049, -0.032106, -0.181553, 0.037954, -0.22378, -0.183087, -0.035125, -0.222803, -0.198626, 0.024826, 0.440722, 0.135766, 0.151112, 0.155649, 0.103397, 0.323559, 0.112559, 0.076428, 0.094991, 0.092813, 0.077599, 0.095368, 0.104724, 0.095606, 0.094634, 0.10965, 0.116835, 0.167664, 0.15272, 0.133329]"
Cc1ncsc1C1[NH2+]C2(CCCC2)C(=O)N1CC1CC1,"[-0.398648, 0.279011, -0.428151, 0.037488, 0.108803, -0.192318, 0.227416, -0.298108, 0.165609, -0.204604, -0.113047, -0.113047, -0.204604, 0.45021, -0.588741, -0.197093, -0.024178, -0.041106, -0.239161, -0.239161, 0.141192, 0.141192, 0.141192, 0.175962, 0.141222, 0.376688, 0.376688, 0.111651, 0.111651, 0.07989, 0.07989, 0.07989, 0.07989, 0.111651, 0.111651, 0.105797, 0.105797, 0.084502, 0.114258, 0.114258, 0.114258, 0.114258]"
COc1cccc(I)c1OC1CC1,"[-0.135781, -0.193644, 0.169356, -0.222011, -0.067125, -0.155899, -0.030223, -0.077238, 0.115065, -0.292491, 0.16222, -0.263354, -0.263354, 0.110082, 0.110082, 0.110082, 0.134838, 0.119896, 0.119896, 0.066763, 0.120709, 0.120709, 0.120709, 0.120709]"
[O-][N+](=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@@H]2C#N)cc1,"[-0.442727, 0.599211, -0.442323, 0.026163, -0.08729, -0.17591, 0.18937, -0.00556, -0.268652, 0.204163, 0.054308, -0.105726, -0.10519, 0.057154, 0.597345, -0.442727, -0.442323, -0.10519, -0.105726, -0.247951, 0.073087, 0.310846, -0.484757, -0.17591, -0.08729, 0.14298, 0.143618, 0.140634, 0.14402, 0.14402, 0.140634, 0.153877, 0.153877, 0.163349, 0.143618, 0.14298]"
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]"
OCC(c1ccccc1)(c1ccncc1)c1ccncc1,"[-0.584736, 0.074065, -0.021372, 0.053216, -0.14304, -0.087971, -0.105848, -0.087971, -0.14304, 0.113658, -0.181351, 0.11355, -0.443086, 0.11355, -0.181351, 0.113658, -0.181351, 0.11355, -0.443086, 0.11355, -0.181351, 0.414495, 0.072367, 0.072367, 0.105706, 0.107584, 0.105079, 0.107584, 0.105706, 0.126849, 0.094618, 0.094618, 0.126849, 0.126849, 0.094618, 0.094618, 0.126849]"
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2C)cc1,"[-0.384694, 0.19877, -0.151798, -0.067048, -0.140708, 1.151851, -0.627632, -0.627632, -0.331162, -0.047921, 0.013837, -0.390049, 0.556221, -0.724415, 0.066632, -0.377958, -0.067048, -0.151798, 0.128202, 0.128202, 0.128202, 0.128885, 0.124187, 0.092345, 0.092345, 0.090858, 0.090858, 0.381349, 0.087372, 0.125558, 0.125558, 0.125558, 0.124187, 0.128885]"
N#Cc1ccc(OCC(=O)c2cnc(N3CCCCC3)s2)cc1F,"[-0.53399, 0.344727, -0.131328, -0.038967, -0.259812, 0.330585, -0.228471, -0.071767, 0.450556, -0.601764, -0.212662, 0.108048, -0.489468, 0.287678, -0.077372, -0.026446, -0.142297, -0.122935, -0.146336, -0.008021, -0.0021, -0.350333, 0.312726, -0.144121, 0.149894, 0.158833, 0.133686, 0.133686, 0.140125, 0.086052, 0.086052, 0.088902, 0.088902, 0.073302, 0.073302, 0.088902, 0.088902, 0.086052, 0.086052, 0.191224]"
Cc1c(O)ccc2c(C[NH+]3CCCCC3C3OCCO3)cc(=O)oc12,"[-0.340046, -0.066596, 0.307148, -0.521795, -0.254214, -0.080729, -0.105621, 0.169875, -0.106432, -0.026282, -0.034977, -0.150374, -0.129089, -0.167949, 0.00988, 0.307781, -0.340417, 0.038904, 0.038904, -0.340417, -0.37858, 0.64646, -0.662815, -0.244583, 0.209956, 0.122361, 0.122361, 0.122361, 0.470182, 0.153431, 0.135653, 0.156247, 0.156247, 0.31375, 0.109031, 0.109031, 0.098822, 0.098822, 0.078315, 0.078315, 0.104147, 0.104147, 0.123858, 0.05748, 0.07891, 0.07891, 0.07891, 0.07891, 0.191812]"
N#Cc1ccc(-c2c(F)cccc2Br)nc1[O-],"[-0.608787, 0.366798, -0.175548, -0.010475, -0.261818, 0.298282, -0.145965, 0.281495, -0.149117, -0.228271, -0.039626, -0.168682, 0.102694, -0.109976, -0.596877, 0.551343, -0.784269, 0.128917, 0.138168, 0.150866, 0.126678, 0.13417]"
C=C[C@](C)(O)C[NH2+]Cc1nc(-c2ccc3c(c2)OCO3)no1,"[-0.311251, -0.132432, 0.381869, -0.445683, -0.629586, -0.102519, -0.152218, -0.128075, 0.41208, -0.50128, 0.324334, -0.005373, -0.10198, -0.202997, 0.180812, 0.162959, -0.218693, -0.265049, 0.220333, -0.259245, -0.318957, -0.086574, 0.141127, 0.141127, 0.114977, 0.134099, 0.134099, 0.134099, 0.444688, 0.129773, 0.129773, 0.346962, 0.346962, 0.18522, 0.18522, 0.112279, 0.158408, 0.149711, 0.095501, 0.095501]"
S(SC1C(C)(C)Oc2[nH]c3c(cccc3)c(=O)c2C1)(=O)(=O)O,"[1.229561, -0.105936, -0.064992, 0.369935, -0.434848, -0.436526, -0.284429, 0.399929, -0.358664, 0.226073, -0.132304, -0.090245, -0.121135, -0.061335, -0.202016, 0.405096, -0.673594, -0.244669, -0.152285, -0.589006, -0.588642, -0.623765, 0.135116, 0.125501, 0.14054, 0.134145, 0.134793, 0.145855, 0.142727, 0.382924, 0.107696, 0.112863, 0.110644, 0.142638, 0.105244, 0.096846, 0.516264]"
O=C(COC(=O)c1cc(O)cs1)NCCc1ccc(F)cc1,"[-0.682721, 0.566246, -0.074532, -0.266095, 0.612572, -0.598245, -0.161419, -0.212164, 0.327412, -0.546489, -0.309822, 0.119709, -0.401793, 0.040086, -0.201258, 0.081437, -0.121228, -0.235342, 0.290005, -0.175472, -0.235342, -0.121228, 0.119556, 0.119556, 0.170199, 0.469134, 0.195827, 0.366608, 0.075888, 0.075888, 0.094238, 0.094238, 0.11665, 0.145624, 0.145624, 0.11665]"
C[NH2+]C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(C)(C)C,"[-0.212165, -0.170863, 0.030524, 0.051835, -0.131465, -0.175559, 0.146849, -0.330715, 0.461764, -0.633716, 0.461974, -0.633716, -0.333104, 0.144864, -0.225045, 0.224348, -0.397479, -0.397479, -0.397479, 0.13733, 0.13733, 0.13733, 0.362824, 0.362824, 0.103521, 0.124991, 0.151259, 0.388622, 0.393679, 0.162741, 0.11713, 0.11713, 0.11713, 0.11713, 0.11713, 0.11713, 0.11713, 0.11713, 0.11713]"
CCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1,"[-0.366408, 0.121455, -0.281261, 0.276028, -0.241426, -0.050595, -0.161625, -0.034662, 0.612376, -0.584457, -0.395085, 0.333345, -0.290928, -0.159568, -0.076061, 1.14099, -0.643453, -0.643453, -0.261285, -0.296705, 0.129092, -0.237413, 0.117246, 0.117246, 0.117246, 0.065457, 0.065457, 0.132861, 0.118533, 0.124184, 0.388458, 0.170159, 0.170159, 0.125236, 0.125236, 0.125236, 0.148384]"
Cc1cc(C(O)C(=O)N2CC[NH2+]CC2)c(C)n1C(C)C,"[-0.381558, 0.172447, -0.368751, -0.153245, 0.132906, -0.591712, 0.471623, -0.643162, -0.154728, -0.068503, -0.036395, -0.191808, -0.036395, -0.068503, 0.117997, -0.386497, -0.094903, 0.220006, -0.39073, -0.39073, 0.123898, 0.123898, 0.123898, 0.142784, 0.095056, 0.42597, 0.106547, 0.106547, 0.119064, 0.119064, 0.37514, 0.37514, 0.119064, 0.119064, 0.106547, 0.106547, 0.128675, 0.128675, 0.128675, 0.059037, 0.118226, 0.118226, 0.118226, 0.118226, 0.118226, 0.118226]"
OCC1(COc2cccc(F)c2Br)CCC1,"[-0.607723, 0.075879, 0.0921, 0.000923, -0.204843, 0.244523, -0.258375, -0.033322, -0.26401, 0.272201, -0.152699, -0.143299, -0.06603, -0.184169, -0.127705, -0.184169, 0.43048, 0.050085, 0.050085, 0.076608, 0.076608, 0.137147, 0.120754, 0.151766, 0.07712, 0.07712, 0.069352, 0.069352, 0.07712, 0.07712]"
COc1cc2ccnc(C(C)[NH3+])c2c(OC)c1OC,"[-0.132042, -0.188464, 0.202516, -0.329352, 0.137215, -0.192786, 0.072221, -0.41398, 0.198202, 0.167477, -0.390042, -0.473552, -0.133294, 0.144995, -0.153694, -0.129918, 0.015795, -0.232166, -0.141388, 0.112148, 0.112148, 0.112148, 0.142135, 0.131656, 0.090813, 0.084996, 0.126492, 0.126492, 0.126492, 0.3946, 0.3946, 0.3946, 0.104836, 0.104836, 0.104836, 0.10281, 0.10281, 0.10281]"
Nc1cn(Cc2cccc(C(=O)[O-])c2)nc1C(F)(F)F,"[-0.695823, 0.229349, -0.223225, 0.202535, -0.093353, 0.074542, -0.129316, -0.092559, -0.095121, -0.059758, 0.691035, -0.822071, -0.827004, -0.151627, -0.3741, -0.196934, 0.782186, -0.257548, -0.257548, -0.257548, 0.353969, 0.353969, 0.165422, 0.114593, 0.114593, 0.116848, 0.11311, 0.108035, 0.113347]"
Cc1oc(Br)cc1C1(C(=O)[O-])CCC1,"[-0.402626, 0.236507, -0.213478, 0.190287, -0.089101, -0.296888, -0.06689, 0.015307, 0.701078, -0.832922, -0.819295, -0.169619, -0.133521, -0.171875, 0.130209, 0.144443, 0.139213, 0.16503, 0.079854, 0.080777, 0.070565, 0.078072, 0.080506, 0.084368]"
O=c1c(O)c(Cl)cnn1-c1cccc(Cl)c1,"[-0.561379, 0.385107, 0.152682, -0.446684, 0.003428, -0.057122, 0.004346, -0.223901, 0.048011, 0.179935, -0.189739, -0.052869, -0.173086, 0.172953, -0.137349, -0.240188, 0.457022, 0.149159, 0.132373, 0.123428, 0.140211, 0.133662]"
CCn1ccnc(Sc2ccc(C(=O)[O-])cc2)c1=O,"[-0.355449, 0.017268, -0.016322, -0.011394, -0.020091, -0.331627, 0.085954, -0.127734, 0.073031, -0.128274, -0.093958, -0.051628, 0.693584, -0.825488, -0.823556, -0.097749, -0.10478, 0.421808, -0.605712, 0.127078, 0.118672, 0.114749, 0.092749, 0.097985, 0.161888, 0.119081, 0.125886, 0.114206, 0.115585, 0.114238]"
O=C(OCC)N/C(OC)=N/C(=O)Nc1ccc(C(=O)OCC)cc1,"[-0.637254, 0.76468, -0.314267, 0.12537, -0.361727, -0.51126, 0.668116, -0.295664, -0.115574, -0.66142, 0.743879, -0.638823, -0.435594, 0.279159, -0.201476, -0.06844, -0.114513, 0.603415, -0.631422, -0.295625, 0.129337, -0.373232, -0.06844, -0.201476, 0.073827, 0.073827, 0.119538, 0.119538, 0.119538, 0.404484, 0.108064, 0.108064, 0.108064, 0.372503, 0.135518, 0.11705, 0.071158, 0.071158, 0.119119, 0.119119, 0.119119, 0.11705, 0.135518]"
NC(=O)CSc1nnc2n1N=CN(c1ccccc1F)C2,"[-0.684995, 0.685396, -0.728011, -0.294127, -0.024057, 0.18968, -0.370164, -0.378798, 0.261671, 0.091747, -0.405488, 0.175851, -0.085497, 0.033202, -0.147561, -0.104761, -0.056606, -0.224272, 0.230888, -0.142982, -0.089257, 0.400674, 0.400674, 0.156677, 0.156677, 0.15866, 0.144576, 0.119533, 0.118195, 0.156663, 0.127906, 0.127906]"
CCn1c(NC(=O)c2ccoc2C)nc2ccc(Br)cc12,"[-0.357505, 0.026284, -0.125097, 0.473939, -0.433097, 0.606891, -0.608582, -0.232633, -0.224294, 0.021152, -0.164827, 0.330623, -0.423272, -0.609738, 0.151093, -0.140494, -0.167298, 0.114396, -0.151933, -0.235939, 0.105952, 0.118338, 0.118338, 0.118338, 0.102712, 0.102712, 0.315268, 0.170624, 0.142386, 0.148207, 0.148207, 0.148207, 0.132798, 0.128191, 0.150058]"
CCOc1cccc2c1N(C)CCCC2CC[NH3+],"[-0.369149, 0.117662, -0.2946, 0.176863, -0.225781, -0.102587, -0.173296, 0.008427, 0.023581, -0.168141, -0.224862, -0.015665, -0.145241, -0.153463, 0.006854, -0.197277, 0.061905, -0.443601, 0.115621, 0.115621, 0.115621, 0.060087, 0.060087, 0.130037, 0.106604, 0.103118, 0.093661, 0.093661, 0.093661, 0.060787, 0.060787, 0.079948, 0.079948, 0.076374, 0.076374, 0.05128, 0.089501, 0.089501, 0.08846, 0.08846, 0.39639, 0.39639, 0.39639]"
CC12CCC3(CO)COC(c4ccccc4O1)C2C3,"[-0.433427, 0.323155, -0.205744, -0.179867, 0.086772, 0.072427, -0.619781, 0.002199, -0.42372, 0.172302, -0.070475, -0.116755, -0.119987, -0.077145, -0.211937, 0.236895, -0.360329, -0.122333, -0.211865, 0.126242, 0.126242, 0.126242, 0.103669, 0.103669, 0.088701, 0.088701, 0.053991, 0.053991, 0.434637, 0.076957, 0.076957, 0.058183, 0.11622, 0.104324, 0.109445, 0.130552, 0.083281, 0.098805, 0.098805]"
C[NH+]1CCc2nc3cccc(Br)c3c(C(=O)[O-])c2C1,"[-0.255399, 0.079875, -0.047784, -0.226754, 0.260312, -0.479176, 0.229178, -0.172489, -0.050212, -0.144065, 0.073, -0.090767, -0.035482, -0.055916, 0.685708, -0.794972, -0.788659, -0.03585, -0.076252, 0.146221, 0.146221, 0.146221, 0.338031, 0.127644, 0.127644, 0.127011, 0.127011, 0.123294, 0.12306, 0.135919, 0.128713, 0.128713]"
Cn1c(C[NH+](C)C)nnc1C1CCC[NH+](C(CO)CO)C1,"[-0.236174, -0.018657, 0.25635, -0.13964, 0.100661, -0.236462, -0.240166, -0.348781, -0.398867, 0.259337, -0.07222, -0.152307, -0.145732, -0.051457, -0.029833, 0.027985, 0.049949, -0.56691, 0.065523, -0.617122, -0.06563, 0.135779, 0.155691, 0.133935, 0.170229, 0.169122, 0.351297, 0.123592, 0.143494, 0.145472, 0.147046, 0.123831, 0.144437, 0.124064, 0.093626, 0.092457, 0.099863, 0.10514, 0.122765, 0.133106, 0.332064, 0.107499, 0.076112, 0.086931, 0.462153, 0.064128, 0.089693, 0.38478, 0.127446, 0.114397]"
Oc1cc(Br)cc(Br)c1,"[-0.541158, 0.380157, -0.300999, 0.159894, -0.126711, -0.250121, 0.159894, -0.127271, -0.300999, 0.468482, 0.165531, 0.147767, 0.165531]"
C[NH+]1CCC(O)(C#CCNc2ccc(Cl)cc2)CC1,"[-0.244106, 0.027534, -0.025238, -0.24516, 0.403434, -0.628837, -0.219415, -0.08895, 0.072718, -0.428457, 0.226028, -0.197623, -0.148051, 0.117229, -0.173576, -0.148051, -0.197623, -0.24516, -0.025238, 0.142716, 0.142716, 0.142716, 0.341033, 0.114407, 0.114407, 0.122646, 0.122646, 0.43969, 0.091453, 0.091453, 0.315723, 0.12677, 0.129643, 0.129643, 0.12677, 0.122646, 0.122646, 0.114407, 0.114407]"
BrC(c1ccc(Cl)cc1)C[NH+](C)C,"[-0.189968, 0.026075, 0.055427, -0.113336, -0.159087, 0.158136, -0.145366, -0.154945, -0.112748, -0.100355, 0.081093, -0.247271, -0.240997, 0.12803, 0.133135, 0.138459, 0.13906, 0.126595, 0.134946, 0.154828, 0.299162, 0.15172, 0.144316, 0.150657, 0.142634, 0.152003, 0.147793]"
CC1Sc2ccc(C(O)C(N)=O)cc2NC1=O,"[-0.34099, -0.063895, -0.088741, -0.038411, -0.113556, -0.150383, 0.04163, 0.084456, -0.595506, 0.59418, -0.66648, -0.72925, -0.232787, 0.202084, -0.420392, 0.577059, -0.646022, 0.12421, 0.12421, 0.12421, 0.129739, 0.127366, 0.121236, 0.099127, 0.433761, 0.381632, 0.381632, 0.152897, 0.386985]"
O=C([O-])[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2NS(=O)(=O)c1ccccc1,"[-0.705622, 0.692129, -0.833902, -0.137933, -0.036135, -0.194863, -0.045347, 0.108499, -0.313689, 0.644329, -0.630577, -0.166943, 0.087765, -0.575507, 1.198349, -0.646925, -0.646925, -0.123605, -0.078188, -0.08612, -0.063261, -0.08612, -0.078188, 0.100815, 0.093295, 0.105802, 0.105802, 0.096851, 0.083111, 0.13243, 0.085036, 0.291667, 0.127436, 0.124933, 0.119232, 0.124933, 0.127436]"
Brc1ncccc1C=[N+]([O-])C(C)(C)C,"[-0.11931, 0.22278, -0.411668, 0.127193, -0.146263, -0.051771, 0.007567, -0.108391, 0.317248, -0.576217, 0.305329, -0.417397, -0.415526, -0.403105, 0.109103, 0.138986, 0.137359, 0.134479, 0.121412, 0.128656, 0.136104, 0.128045, 0.126283, 0.136552, 0.117247, 0.11897, 0.136336]"
[O-]C(=O)C[C@@]1(O)[C@]2(C)[C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1,"[-0.837712, 0.746776, -0.78569, -0.394299, 0.33027, -0.647458, 0.074132, -0.358969, -0.046781, -0.026068, -0.02153, -0.023848, 0.088402, -0.307863, 0.327964, -0.592597, -0.272673, -0.118727, -0.155825, -0.153688, -0.153184, -0.167285, -0.15056, -0.221092, 0.119451, 0.129185, 0.361512, 0.103397, 0.108444, 0.105244, 0.054805, 0.063225, 0.055912, 0.127752, 0.474125, 0.135634, 0.101502, 0.082618, 0.081373, 0.074799, 0.074858, 0.072617, 0.075983, 0.075208, 0.072852, 0.075373, 0.072336, 0.084094, 0.086005]"
COCCOc1ccc(I)c2c(N)noc12,"[-0.132235, -0.309189, 0.034084, 0.01905, -0.23427, 0.184329, -0.199919, -0.117483, 0.02746, -0.073353, -0.141376, 0.398625, -0.668754, -0.435407, -0.081483, 0.117113, 0.095715, 0.095715, 0.095715, 0.075522, 0.075522, 0.083019, 0.083019, 0.146941, 0.132047, 0.364797, 0.364797]"
CCOc1ccc(C2(O)C(C)N(c3ccccc3)C3=[N+]2CCC3)cc1,"[-0.367488, 0.121714, -0.280829, 0.274094, -0.226285, -0.088605, -0.068586, 0.369705, -0.614476, 0.078528, -0.377583, -0.13037, 0.172755, -0.182689, -0.077229, -0.102264, -0.077229, -0.182689, 0.368024, -0.179028, -0.009054, -0.120783, -0.235725, -0.088605, -0.226285, 0.117348, 0.117348, 0.117348, 0.06507, 0.06507, 0.133633, 0.117748, 0.444552, 0.109188, 0.129958, 0.129958, 0.129958, 0.141733, 0.116893, 0.112571, 0.116893, 0.141733, 0.092667, 0.092667, 0.100798, 0.100798, 0.152834, 0.152834, 0.117748, 0.133633]"
O=C(OC)/C=C\N(O)Cc1ccc(OCc2ccccc2)cc1,"[-0.596592, 0.623607, -0.265058, -0.125534, -0.432462, 0.05605, 0.143496, -0.514336, -0.105706, 0.032789, -0.123204, -0.212719, 0.263855, -0.27002, 0.029622, 0.063155, -0.145661, -0.094978, -0.10732, -0.096432, -0.153506, -0.237182, -0.111162, 0.106802, 0.104757, 0.118259, 0.150759, 0.132166, 0.36074, 0.093227, 0.107216, 0.115803, 0.130468, 0.082447, 0.080561, 0.111282, 0.107929, 0.106659, 0.107658, 0.113326, 0.132554, 0.116686]"
CNS(=O)(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)s1,"[-0.152148, -0.51886, 1.229038, -0.653668, -0.653668, -0.243219, -0.075121, -0.147504, 0.038981, -0.003085, -0.35068, 0.346763, -0.330476, -0.265288, 0.196794, -0.398168, 0.13818, -0.377341, -0.13197, 0.336787, -0.480706, 0.135602, 0.105661, 0.105661, 0.105661, 0.380755, 0.151356, 0.159037, 0.096816, 0.096816, 0.326415, 0.134314, 0.134314, 0.134314, 0.142878, 0.142878, 0.142878]"
O=S(=O)(Nc1ccc(F)cc1)c1cccn2cnnc12,"[-0.644006, 1.22965, -0.644006, -0.593038, 0.204248, -0.13122, -0.221237, 0.304304, -0.169041, -0.221237, -0.13122, -0.214512, 0.000719, -0.147747, 0.046713, 0.030712, 0.083607, -0.298851, -0.38722, 0.265717, 0.393431, 0.128331, 0.151817, 0.151817, 0.128331, 0.154913, 0.162063, 0.18301, 0.183947]"
CC1CCCC(CO)(NC(=O)C([NH3+])C(C)(C)C)C1,"[-0.367137, 0.083564, -0.157522, -0.117884, -0.196574, 0.253334, 0.053398, -0.555815, -0.465469, 0.534281, -0.615439, -0.011803, -0.443093, 0.232033, -0.399752, -0.399752, -0.399752, -0.226752, 0.100367, 0.100367, 0.100367, 0.04452, 0.068523, 0.068523, 0.06465, 0.06465, 0.080692, 0.080692, 0.052444, 0.052444, 0.419486, 0.341184, 0.128014, 0.39368, 0.39368, 0.39368, 0.119197, 0.119197, 0.119197, 0.119197, 0.119197, 0.119197, 0.119197, 0.119197, 0.119197, 0.089698, 0.089698]"
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]"
N#Cc1ccc(F)cc1COc1cccc2c1NC(=O)CO2,"[-0.516956, 0.325348, -0.043454, -0.060802, -0.235304, 0.337076, -0.154398, -0.274586, 0.097985, 0.01362, -0.219974, 0.188567, -0.271703, -0.065229, -0.247296, 0.186926, -0.001261, -0.355861, 0.586149, -0.676388, -0.077619, -0.221913, 0.146962, 0.167984, 0.171233, 0.102971, 0.102971, 0.136079, 0.115919, 0.135108, 0.356678, 0.125584, 0.125584]"
COCC(O)CN(C)c1ccc2ncccc2c1N,"[-0.138758, -0.310233, -0.01609, 0.210538, -0.641986, -0.096563, -0.180976, -0.230519, 0.030792, -0.12975, -0.231433, 0.220625, -0.477264, 0.127393, -0.161467, -0.063417, -0.073824, 0.194793, -0.665417, 0.099738, 0.099738, 0.099738, 0.072837, 0.072837, 0.040575, 0.410046, 0.083908, 0.083908, 0.098931, 0.098931, 0.098931, 0.114736, 0.112699, 0.087773, 0.126046, 0.133211, 0.349487, 0.349487]"
S=C(N1N=C2C(C)=CC=C[C@@]2(C)CN1C)Nc1ccccc1,"[-0.728745, 0.37983, 0.06478, -0.308502, 0.167806, 0.089462, -0.366741, -0.145365, -0.116688, -0.145142, 0.117029, -0.378549, -0.109742, -0.075193, -0.258732, -0.338093, 0.231207, -0.180974, -0.083593, -0.103438, -0.083593, -0.180974, 0.119657, 0.119657, 0.119657, 0.118925, 0.111649, 0.11497, 0.119898, 0.119898, 0.119898, 0.100801, 0.100801, 0.113714, 0.113714, 0.113714, 0.344382, 0.133912, 0.112073, 0.110641, 0.112073, 0.133912]"
CCC[NH2+]Cc1ccc(C(C)(C)C)n(C(C)C)c1=O,"[-0.32468, -0.108301, -0.012556, -0.185577, -0.021763, -0.108908, -0.072154, -0.235421, 0.180877, 0.219434, -0.389147, -0.389147, -0.389147, -0.144466, 0.231463, -0.395671, -0.395671, 0.459212, -0.673917, 0.105866, 0.105866, 0.105866, 0.085157, 0.085157, 0.102868, 0.102868, 0.3586, 0.3586, 0.115229, 0.115229, 0.142972, 0.131483, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.116216, 0.066082, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292, 0.121292]"
CCCC(=O)OC1=C(C(=O)OC)N(C)S(=O)(=O)c2ccccc21,"[-0.32578, -0.043496, -0.302145, 0.663124, -0.586744, -0.289831, 0.065256, -0.031784, 0.585761, -0.534061, -0.228272, -0.125266, -0.176254, -0.222583, 1.169855, -0.608844, -0.608844, -0.155163, -0.070235, -0.091093, -0.052229, -0.114937, 0.046977, 0.104569, 0.104569, 0.104569, 0.070775, 0.070775, 0.136401, 0.136401, 0.119901, 0.119901, 0.119901, 0.14016, 0.14016, 0.14016, 0.140113, 0.130091, 0.128484, 0.129661]"
CCOC(=O)Cn1cc(Br)c(C(F)F)n1,"[-0.36394, 0.129532, -0.288335, 0.637465, -0.600799, -0.241823, 0.230591, -0.12247, -0.028615, -0.070613, 0.010346, 0.418808, -0.229084, -0.229084, -0.378567, 0.119246, 0.119246, 0.119246, 0.071063, 0.071063, 0.179402, 0.179402, 0.190454, 0.077467]"
Brc1ccc(-c2nncn2C2C[NH2+]C2)cc1,"[-0.134775, 0.122529, -0.133563, -0.097432, 0.003788, 0.246964, -0.389147, -0.361544, 0.10719, -0.055045, 0.07639, -0.069524, -0.189338, -0.061667, -0.092774, -0.134681, 0.139155, 0.13894, 0.17382, 0.114847, 0.142148, 0.132312, 0.384868, 0.376242, 0.137983, 0.150622, 0.130855, 0.140837]"
Fc1c(N2[C@H](C)[C@@H](O)C2)cc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.13758, 0.194312, 0.116597, -0.164421, 0.104057, -0.387987, 0.210704, -0.641322, -0.100697, -0.299749, 0.166284, -0.017453, 0.07266, -0.245871, -0.244374, 0.030627, -0.274941, 0.738878, -0.827429, -0.825306, 0.407937, -0.681804, -0.115331, -0.21743, 0.066183, 0.112947, 0.120283, 0.116446, 0.052769, 0.447298, 0.092911, 0.103364, 0.128146, 0.091766, 0.132882, 0.128967, 0.12777, 0.130297, 0.143605, 0.144005]"
CCn1c(C)nc2sc3c(c2c1=O)C(C(=O)[O-])CC3,"[-0.358083, 0.029522, -0.154841, 0.44643, -0.44381, -0.529598, 0.186314, 0.023507, -0.013975, 0.031708, -0.203019, 0.51147, -0.619997, -0.140287, 0.715262, -0.860731, -0.807839, -0.116491, -0.139784, 0.118326, 0.118326, 0.118326, 0.090416, 0.090416, 0.152492, 0.152492, 0.152492, 0.092764, 0.085153, 0.085153, 0.093942, 0.093942]"
O=C1N(C)C(=O)C(=CNC2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)N1C,"[-0.64097, 0.614678, -0.183329, -0.205138, 0.524169, -0.593863, -0.376566, 0.191297, -0.235722, 0.159095, -0.277639, 0.365657, -0.428683, -0.432691, -0.340844, 0.36626, -0.431293, -0.430441, -0.283121, 0.53798, -0.648217, -0.201747, -0.197306, 0.126354, 0.120746, 0.120689, 0.14877, 0.305427, 0.095055, 0.12193, 0.12311, 0.134518, 0.137944, 0.134903, 0.141189, 0.137975, 0.134704, 0.361255, 0.364031, 0.134621, 0.137974, 0.13621, 0.133814, 0.139998, 0.138786, 0.12313, 0.126017, 0.127892, 0.120137, 0.121257]"
CCC(C)C(NC(=O)C(C)(C)[NH+](C)C1CCCCC1)C(=O)[O-],"[-0.323797, -0.105094, 0.039565, -0.357563, -0.005093, -0.386628, 0.489486, -0.627095, 0.206323, -0.425995, -0.425995, -0.057615, -0.25158, 0.116332, -0.189191, -0.116436, -0.132257, -0.116436, -0.189191, 0.68312, -0.813299, -0.783557, 0.099126, 0.099126, 0.099126, 0.069959, 0.069959, 0.057569, 0.107258, 0.107258, 0.107258, 0.079918, 0.306991, 0.148013, 0.148013, 0.148013, 0.148013, 0.148013, 0.148013, 0.323418, 0.145856, 0.145856, 0.145856, 0.090658, 0.095647, 0.095647, 0.075862, 0.075862, 0.071341, 0.071341, 0.075862, 0.075862, 0.095647, 0.095647]"
Oc1c(O)ccc2c1-c1c3c(cc(O)c1)CCC[C@@H]3N2C,"[-0.485684, 0.183073, 0.168682, -0.548238, -0.22034, -0.231773, 0.128201, -0.149722, 0.07538, -0.110508, 0.104943, -0.329028, 0.336431, -0.587128, -0.296524, -0.159974, -0.113223, -0.177334, 0.105684, -0.213483, -0.216649, 0.437905, 0.462234, 0.141037, 0.116628, 0.140066, 0.47477, 0.12749, 0.08506, 0.085074, 0.075292, 0.076098, 0.083575, 0.086651, 0.034889, 0.108145, 0.092658, 0.109642]"
O=C([O-])c1snc(-c2ccccc2F)c1C(=O)[O-],"[-0.77397, 0.716032, -0.805109, -0.125424, 0.207817, -0.459708, 0.242734, -0.094202, -0.088668, -0.120536, -0.055694, -0.23137, 0.269001, -0.15545, -0.148533, 0.720091, -0.806158, -0.797414, 0.115924, 0.118347, 0.118063, 0.154226]"
O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21,"[-0.480917, 0.45664, -0.264868, -0.108964, -0.171541, 0.028701, 0.159906, 0.035836, -0.130786, -0.085083, -0.090106, -0.085083, -0.130786, -0.21512, 0.330812, -0.02696, -0.087706, -0.091606, -0.047638, -0.091606, -0.087706, -0.084145, 0.130658, 0.138945, 0.138945, 0.095654, 0.095654, 0.119046, 0.119046, 0.126891, 0.114912, 0.116709, 0.114912, 0.126891, 0.204899, 0.130135, 0.124293, 0.116709, 0.124293, 0.130135]"
ClCS(=O)(=O)NCc1cc(OC)c(OC)c(OC)c1,"[-0.108583, -0.275976, 1.229104, -0.658345, -0.654292, -0.522997, 0.00858, 0.117104, -0.292826, 0.186942, -0.22997, -0.1268, 0.009234, -0.231832, -0.13775, 0.185528, -0.229389, -0.126148, -0.295883, 0.211601, 0.204846, 0.368578, 0.083261, 0.082515, 0.13748, 0.105583, 0.092671, 0.105282, 0.114654, 0.102717, 0.099703, 0.104551, 0.102399, 0.096433, 0.142026]"
CC(=O)c1c(C)cc(C)c(CS(=O)(=O)c2nccs2)c1C,"[-0.49226, 0.574434, -0.567189, -0.183602, 0.160616, -0.381086, -0.234052, 0.134766, -0.376795, -0.014826, -0.336485, 1.124533, -0.634507, -0.634507, -0.062972, -0.317043, 0.057378, -0.205948, 0.20341, 0.108066, -0.381021, 0.162626, 0.162626, 0.162626, 0.127229, 0.127229, 0.127229, 0.121067, 0.124605, 0.124605, 0.124605, 0.174574, 0.174574, 0.138303, 0.213656, 0.131178, 0.131178, 0.131178]"
S(c1nc(=O)c(OC)c[nH]1)CCC(F)=C(F)F,"[-0.075506, 0.369076, -0.561041, 0.519856, -0.696033, 0.044952, -0.204028, -0.135765, -0.03506, -0.252869, -0.12087, -0.181822, 0.044604, -0.118482, 0.313931, -0.14155, -0.14155, 0.112928, 0.112928, 0.112928, 0.170506, 0.386932, 0.11015, 0.11015, 0.127819, 0.127819]"
s1c2c(cc1)Cc1c(cccc1)N1C2C[NH+](C)CC1,"[0.048843, -0.101451, 0.06297, -0.171107, -0.190026, -0.185189, 0.032046, 0.122383, -0.205556, -0.099621, -0.129125, -0.156597, -0.222667, 0.102018, -0.104162, 0.042085, -0.241173, -0.057681, -0.059437, 0.139491, 0.164934, 0.111558, 0.09808, 0.116992, 0.104822, 0.103895, 0.111721, 0.059564, 0.131364, 0.1364, 0.350504, 0.141973, 0.147356, 0.143267, 0.137778, 0.118188, 0.10505, 0.09051]"
[NH3+]C(CO)c1ccc(Cl)c(I)c1,"[-0.47956, 0.123013, 0.064723, -0.617771, 0.04187, -0.115764, -0.135592, 0.120364, -0.109878, 0.004407, -0.068179, -0.158657, 0.392269, 0.402228, 0.418867, 0.101551, 0.070882, 0.074701, 0.445575, 0.129255, 0.14563, 0.150068]"
CC(C)(C)OC(=O)N1CC2[NH2+]CCC2(c2ccccc2)C1,"[-0.432827, 0.452766, -0.432827, -0.432827, -0.348856, 0.700672, -0.678198, -0.227165, -0.084596, 0.108799, -0.210543, 0.00863, -0.216308, 0.058163, 0.045787, -0.15136, -0.092401, -0.107495, -0.092401, -0.15136, -0.072339, 0.126613, 0.126613, 0.126613, 0.126613, 0.126613, 0.126613, 0.126613, 0.126613, 0.126613, 0.103287, 0.103287, 0.108035, 0.366085, 0.366085, 0.108244, 0.108244, 0.11468, 0.11468, 0.114364, 0.108074, 0.105498, 0.108074, 0.114364, 0.087083, 0.087083]"
Cc1ccc(N2CC(C(=O)OC(C#N)C(C)C)CCC2=O)cc1C,"[-0.367134, 0.094548, -0.150569, -0.194214, 0.172885, -0.177423, -0.035443, -0.144687, 0.631591, -0.56734, -0.285046, 0.11677, 0.303008, -0.470014, 0.082646, -0.371291, -0.371291, -0.123296, -0.259258, 0.558533, -0.688998, -0.240547, 0.110039, -0.364839, 0.117444, 0.117444, 0.117444, 0.111776, 0.127539, 0.087774, 0.087774, 0.140134, 0.130407, 0.078916, 0.115138, 0.115138, 0.115138, 0.115138, 0.115138, 0.115138, 0.095285, 0.095285, 0.130514, 0.130514, 0.124631, 0.119222, 0.119222, 0.119222]"
O=C([O-])CCCC(=O)Nc1scc2c1c(=O)oc1ccccc21,"[-0.879302, 0.754503, -0.82652, -0.284375, -0.080359, -0.279288, 0.617083, -0.571868, -0.395251, 0.212012, 0.1058, -0.255821, 0.069503, -0.26074, 0.617398, -0.618325, -0.277308, 0.231376, -0.208498, -0.074228, -0.118757, -0.113878, -0.042797, 0.11213, 0.11208, 0.071885, 0.070051, 0.137635, 0.136359, 0.357124, 0.180146, 0.145275, 0.114014, 0.113808, 0.129133]"
Cc1ccc(NC2=Nn3c(nnc3C(F)(F)F)SC2)cc1,"[-0.372103, 0.149152, -0.149, -0.183781, 0.207774, -0.354485, 0.417517, -0.439865, 0.156604, 0.167777, -0.348743, -0.300483, 0.012462, 0.74902, -0.239448, -0.239448, -0.239448, 0.031031, -0.275424, -0.183781, -0.149, 0.117895, 0.117895, 0.117895, 0.11639, 0.133186, 0.362406, 0.184217, 0.184217, 0.133186, 0.11639]"
COC(=O)c1ccc(CNC(=O)Nn2cnc3ccccc23)cc1,"[-0.127787, -0.245333, 0.602611, -0.620611, -0.089284, -0.081043, -0.141585, 0.101683, 0.0023, -0.440592, 0.684661, -0.686834, -0.40645, 0.082946, 0.13265, -0.551072, 0.152994, -0.16364, -0.111254, -0.099347, -0.176203, 0.061739, -0.141585, -0.081043, 0.113473, 0.113473, 0.113473, 0.118813, 0.126108, 0.081612, 0.081612, 0.358329, 0.359313, 0.161094, 0.126152, 0.106609, 0.111569, 0.125528, 0.126108, 0.118813]"
CCC(C)C(C)(O)CNC(=O)c1cccnc1Cl,"[-0.321674, -0.102746, -0.026505, -0.355873, 0.335847, -0.431376, -0.636604, -0.055422, -0.376267, 0.56468, -0.672299, -0.134399, -0.032533, -0.141515, 0.12873, -0.425247, 0.283279, -0.114487, 0.099672, 0.098172, 0.098524, 0.066027, 0.069232, 0.054643, 0.107144, 0.107469, 0.108546, 0.126851, 0.128967, 0.124118, 0.428294, 0.083001, 0.093317, 0.327057, 0.147132, 0.138491, 0.107754]"
CC(=O)Nc1ccccc1OS(=O)(=O)N(C)C1CCCCC1,"[-0.492577, 0.677306, -0.712909, -0.419355, 0.131354, -0.169673, -0.087537, -0.080364, -0.172674, 0.180145, -0.362308, 1.253713, -0.572219, -0.572219, -0.293552, -0.209927, 0.140264, -0.186014, -0.112682, -0.126663, -0.112682, -0.186014, 0.157256, 0.157256, 0.157256, 0.357508, 0.138539, 0.11807, 0.115775, 0.143222, 0.120629, 0.120629, 0.120629, 0.033177, 0.082353, 0.082353, 0.070852, 0.070852, 0.066908, 0.066908, 0.070852, 0.070852, 0.082353, 0.082353]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](O)[C@H]1C(C)=CC[C@@H](O)[C@]1(C)C2,"[-0.615109, 0.60569, -0.332878, 0.181935, -0.14105, -0.029179, -0.247632, 0.223907, -0.602702, -0.131051, 0.117303, -0.378995, -0.194006, -0.189622, 0.212939, -0.640298, 0.101324, -0.389276, -0.24664, 0.069915, 0.105353, 0.160322, 0.152321, 0.059507, 0.42602, 0.077178, 0.110752, 0.112669, 0.119282, 0.098003, 0.093874, 0.092009, 0.050129, 0.417663, 0.122539, 0.119787, 0.11169, 0.099385, 0.096944]"
CCCSc1csc2c1C(=O)N(CCC)CC2,"[-0.327962, -0.060236, -0.131898, -0.172364, 0.059174, -0.235515, 0.105973, 0.042266, -0.157184, 0.498434, -0.642653, -0.160433, -0.022805, -0.092992, -0.330464, -0.013725, -0.185855, 0.099463, 0.099463, 0.099463, 0.075302, 0.075302, 0.094784, 0.094784, 0.178479, 0.077109, 0.077109, 0.074597, 0.074597, 0.101442, 0.101442, 0.101442, 0.084701, 0.084701, 0.11703, 0.11703]"
O=C(N/N=C1/c2c(c(OC)c3occc3c2OC)OC(C)(C)C1)N,"[-0.721802, 0.738218, -0.326584, -0.231367, 0.228224, -0.207343, 0.146957, 0.046859, -0.213716, -0.123578, 0.11401, -0.163848, 0.038881, -0.230464, -0.108503, 0.197831, -0.276, -0.117722, -0.315653, 0.403439, -0.429864, -0.429864, -0.304376, -0.77288, 0.340562, 0.104366, 0.104366, 0.104366, 0.147192, 0.15874, 0.090297, 0.090297, 0.090297, 0.129147, 0.129147, 0.129147, 0.129147, 0.129147, 0.129147, 0.132557, 0.132557, 0.394333, 0.394333]"
O=c1cn[nH]c(SCc2c(F)cccc2Cl)n1,"[-0.666688, 0.577788, -0.085262, -0.125815, -0.165157, 0.3589, -0.042013, -0.159987, -0.07145, 0.264928, -0.144347, -0.236261, -0.034185, -0.185852, 0.128473, -0.108261, -0.521905, 0.157218, 0.381821, 0.129967, 0.124159, 0.155461, 0.12967, 0.138799]"
Cc1ccc(-c2nc(Cl)c(C#N)c(N)c2C#N)cc1,"[-0.379572, 0.172415, -0.15724, -0.113806, -0.008442, 0.277163, -0.468726, 0.321101, -0.074206, -0.198274, 0.332592, -0.4836, 0.349525, -0.580769, -0.186665, 0.336911, -0.501409, -0.113806, -0.15724, 0.122359, 0.122359, 0.122359, 0.11969, 0.120274, 0.39352, 0.39352, 0.120274, 0.11969]"
Cc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,"[-0.369559, 0.128072, -0.157792, -0.208289, 0.189981, -0.079875, -0.198619, 0.166534, -0.387386, 0.07537, -0.187109, -0.075234, 0.074857, 0.162422, -0.246505, -0.206574, 0.011993, -0.175147, -0.467519, 0.114493, 0.114493, 0.114493, 0.110954, 0.126741, 0.113572, 0.046333, 0.057524, 0.057524, 0.093549, 0.093549, 0.084106, 0.068272, 0.161424, 0.147155, 0.132547, 0.313652]"
Cn1ncc(N2CCC(CNC(=O)C(C)(C)n3cccc3)C2)cc1=O,"[-0.245122, 0.107656, -0.251766, -0.064274, 0.214399, -0.083924, -0.019141, -0.170233, -0.000538, -0.025479, -0.377269, 0.514082, -0.688081, 0.207178, -0.408695, -0.408695, -0.018851, -0.102942, -0.24044, -0.24044, -0.102942, -0.051827, -0.40668, 0.483348, -0.729681, 0.125567, 0.125567, 0.125567, 0.122077, 0.080358, 0.080358, 0.095727, 0.095727, 0.073228, 0.080081, 0.080081, 0.337607, 0.13872, 0.13872, 0.13872, 0.13872, 0.13872, 0.13872, 0.128635, 0.134835, 0.134835, 0.128635, 0.088012, 0.088012, 0.153132]"
Cc1c(C([NH3+])C2CC[NH+](C)CC2)c2ccccc2n1C,"[-0.395146, 0.170796, -0.206651, 0.154051, -0.456443, -0.036055, -0.188968, -0.036524, 0.031039, -0.243466, -0.036524, -0.188968, -0.026816, -0.153406, -0.131353, -0.116058, -0.193641, 0.09781, -0.024131, -0.22274, 0.137864, 0.137864, 0.137864, 0.098272, 0.385674, 0.385674, 0.385674, 0.083959, 0.105405, 0.105405, 0.115024, 0.115024, 0.338763, 0.140774, 0.140774, 0.140774, 0.115024, 0.115024, 0.105405, 0.105405, 0.120089, 0.100238, 0.104958, 0.120885, 0.120459, 0.120459, 0.120459]"
C[NH2+]C(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-],"[-0.202806, -0.164242, 0.068137, -0.381261, 0.527908, -0.606042, -0.417327, 0.167858, 0.083679, -0.090809, -0.206552, 0.161437, -0.126608, -0.155897, -0.104679, 0.686051, -0.733576, -0.796868, 0.137944, 0.137944, 0.137944, 0.361142, 0.361142, 0.131573, 0.135133, 0.135133, 0.135133, 0.319656, 0.164261, 0.13459]"
N#CC(C(=O)c1ccn(-c2ccccc2)n1)c1nnc2n1CCCCC2,"[-0.484784, 0.363803, -0.208857, 0.485274, -0.441106, 0.043845, -0.228839, -0.060187, 0.15528, 0.133061, -0.169295, -0.074295, -0.106938, -0.074295, -0.169295, -0.319376, 0.250277, -0.378268, -0.408277, 0.308186, -0.087475, -0.019803, -0.149481, -0.130744, -0.112971, -0.202828, 0.228717, 0.172209, 0.168812, 0.129707, 0.116493, 0.110777, 0.116493, 0.129707, 0.103444, 0.103444, 0.080293, 0.080293, 0.076769, 0.076769, 0.081814, 0.081814, 0.114917, 0.114917]"
CCN1C(N2CCC[NH2+]CC2)=Nc2ccccc2S1(=O)=O,"[-0.355458, 0.040556, -0.309826, 0.466834, -0.248046, -0.031564, -0.174337, 0.004267, -0.197102, -0.018022, -0.047922, -0.564806, 0.269822, -0.166017, -0.052249, -0.104974, -0.062685, -0.221677, 1.19716, -0.616134, -0.616134, 0.118765, 0.118765, 0.118765, 0.097473, 0.097473, 0.084462, 0.084462, 0.107776, 0.107776, 0.101044, 0.101044, 0.370447, 0.370447, 0.106995, 0.106995, 0.098337, 0.098337, 0.135586, 0.124089, 0.126077, 0.133198]"
CC(C)Sc1nc(N)c(S(=O)(=O)c2ccccc2)s1,"[-0.365146, 0.1467, -0.373237, -0.059457, 0.168846, -0.437019, 0.475203, -0.625493, -0.431762, 1.102822, -0.679422, -0.627613, -0.11598, -0.085198, -0.086971, -0.067423, -0.087423, -0.086854, 0.062088, 0.120577, 0.120577, 0.120577, 0.077368, 0.120577, 0.120577, 0.120577, 0.378088, 0.378088, 0.124803, 0.123939, 0.118854, 0.123939, 0.124803]"
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]"
CCC(C)c1noc(C2CCCCN2S(=O)(=O)CC)n1,"[-0.321958, -0.096796, 0.004253, -0.352958, 0.351524, -0.335331, -0.063359, 0.39142, 0.052047, -0.185208, -0.119979, -0.155853, -0.023399, -0.338535, 1.175535, -0.637103, -0.637103, -0.275076, -0.294516, -0.549434, 0.102795, 0.102795, 0.102795, 0.074735, 0.074735, 0.088412, 0.113948, 0.113948, 0.113948, 0.120105, 0.102214, 0.102214, 0.076965, 0.076965, 0.085466, 0.085466, 0.08868, 0.08868, 0.167692, 0.167692, 0.120525, 0.120525, 0.120525]"
Cc1ccc(C2=NC(C)(C)[NH2+]C(c3ccccc3O)C2)cc1,"[-0.379463, 0.168373, -0.161408, -0.124831, -0.009234, 0.313006, -0.493222, 0.470194, -0.443211, -0.443211, -0.331494, 0.155359, -0.106266, -0.115184, -0.145344, -0.063006, -0.254033, 0.297975, -0.519835, -0.283732, -0.124831, -0.161408, 0.121368, 0.121368, 0.121368, 0.116496, 0.118147, 0.144469, 0.144469, 0.144469, 0.144469, 0.144469, 0.144469, 0.361114, 0.361114, 0.093182, 0.127807, 0.107529, 0.108499, 0.142641, 0.460706, 0.146004, 0.146004, 0.118147, 0.116496]"
COc1ncccc1CNc1nc2ccccc2c(=O)n1C1CC1,"[-0.126988, -0.230273, 0.381338, -0.482299, 0.11464, -0.184007, -0.063191, -0.080318, 0.020515, -0.389656, 0.495802, -0.594944, 0.259804, -0.186095, -0.0515, -0.127045, -0.074559, -0.168572, 0.523351, -0.634941, -0.200007, 0.087641, -0.228375, -0.261225, 0.10551, 0.10551, 0.10551, 0.094061, 0.127292, 0.133808, 0.08207, 0.08207, 0.285213, 0.121928, 0.110891, 0.113315, 0.108977, 0.094936, 0.132453, 0.132453, 0.132453, 0.132453]"
CC(C)(C)N(C(=O)[O-])C1CCC(c2cccc(F)c2F)CNC1=O,"[-0.416266, 0.387256, -0.416266, -0.416266, -0.316471, 0.778097, -0.821205, -0.874531, 0.019109, -0.171739, -0.160402, -0.015076, -0.019063, -0.155421, -0.08354, -0.22085, 0.18058, -0.143032, 0.116473, -0.125955, -0.005317, -0.409856, 0.528662, -0.660485, 0.1117, 0.1117, 0.1117, 0.1117, 0.1117, 0.1117, 0.1117, 0.1117, 0.1117, 0.083306, 0.093529, 0.093529, 0.08434, 0.08434, 0.078662, 0.118781, 0.117407, 0.152674, 0.081165, 0.081165, 0.347366]"
O=c1[nH]c2cccc(I)c2c(=O)o1,"[-0.671614, 0.779551, -0.44538, 0.281674, -0.202244, -0.000715, -0.151125, 0.08848, -0.056623, -0.215493, 0.636493, -0.556118, -0.340151, 0.416908, 0.16589, 0.132929, 0.137539]"
Cc1ccc(CC2(c3ccc(C)o3)N=C(N)NC2=O)o1,"[-0.412812, 0.272361, -0.292642, -0.264581, 0.212659, -0.243911, 0.127908, 0.149814, -0.238331, -0.285361, 0.286859, -0.404847, -0.210244, -0.742665, 0.615054, -0.699924, -0.485085, 0.556875, -0.582657, -0.233211, 0.135272, 0.135272, 0.135272, 0.157016, 0.14324, 0.121936, 0.121936, 0.154919, 0.156062, 0.135272, 0.135272, 0.135272, 0.394888, 0.394888, 0.418224]"
O=C([O-])CCc1ncn(-c2cccc(Cl)c2)n1,"[-0.869065, 0.750453, -0.817827, -0.267494, -0.18383, 0.367395, -0.538159, 0.129449, 0.125861, 0.170278, -0.195419, -0.048114, -0.177949, 0.177286, -0.135331, -0.238766, -0.411889, 0.116237, 0.116237, 0.107928, 0.107928, 0.168134, 0.147073, 0.125966, 0.137361, 0.136256]"
N#Cc1cc(Cl)c(NCC2CCCO2)cc1C#N,"[-0.519445, 0.319297, -0.019791, -0.141666, 0.05326, -0.082532, 0.213272, -0.330203, -0.063587, 0.198904, -0.205399, -0.16372, 0.0797, -0.394767, -0.203484, 0.034296, 0.317054, -0.481191, 0.170601, 0.343157, 0.076537, 0.076537, 0.039941, 0.099745, 0.099745, 0.091326, 0.091326, 0.057677, 0.057677, 0.185736]"
C#CC(C)OC(=O)C1(c2ccc(F)cc2)CCOCC1,"[-0.343742, -0.062765, 0.276003, -0.390632, -0.284085, 0.594319, -0.599293, -0.011713, 0.029544, -0.103103, -0.229311, 0.297773, -0.170698, -0.229311, -0.103103, -0.217707, 0.07767, -0.362094, 0.07767, -0.217707, 0.280594, 0.086786, 0.133963, 0.133963, 0.133963, 0.119468, 0.1503, 0.1503, 0.119468, 0.100287, 0.100287, 0.065583, 0.065583, 0.065583, 0.065583, 0.100287, 0.100287]"
O=C(N(C)C)[C@@H]1OC(C(O)O)=C[C@H]([NH3+])[C@H]1NC(=O)C,"[-0.612664, 0.448997, -0.043236, -0.236391, -0.222886, 0.045645, -0.242529, 0.165474, 0.435869, -0.673737, -0.662664, -0.359728, 0.179981, -0.465696, 0.052609, -0.455757, 0.677802, -0.729754, -0.496838, 0.117006, 0.127359, 0.105837, 0.111984, 0.112204, 0.115266, 0.123603, 0.051002, 0.448439, 0.454468, 0.168785, 0.112941, 0.378799, 0.411673, 0.402802, 0.109613, 0.363543, 0.150662, 0.159637, 0.16988]"
FC(F)(F)c1c2oc3c(cccc3CC([O-])=O)c(=O)c2ccc1,"[-0.252368, 0.788335, -0.251601, -0.256434, -0.246221, 0.265904, -0.178659, 0.199497, -0.143908, -0.075475, -0.102211, -0.100554, 0.045808, -0.309463, 0.752271, -0.824871, -0.842932, 0.44498, -0.58737, -0.142526, -0.043219, -0.105191, -0.031164, 0.114311, 0.119676, 0.123777, 0.117694, 0.123946, 0.12521, 0.130868, 0.14189]"
NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,"[-0.724685, 0.599411, -0.724701, 1.233741, -0.677123, -0.677123, -0.123884, -0.050611, -0.150372, 0.181155, -0.12627, -0.150372, -0.050611, -0.173723, -0.060831, 0.049856, -0.361109, 0.049856, -0.060831, 0.366602, 0.366602, 0.140671, 0.157055, 0.157055, 0.140671, 0.092252, 0.092252, 0.075141, 0.075141, 0.075141, 0.075141, 0.092252, 0.092252]"
Cl[C@@]1(c2ccccc2)C(=O)N(C(=O)OCC)CCC1,"[-0.157406, 0.090506, 0.032249, -0.135066, -0.091151, -0.095727, -0.090409, -0.133834, 0.51077, -0.571708, -0.242528, 0.71971, -0.640131, -0.294163, 0.125962, -0.362158, -0.021111, -0.148729, -0.197415, 0.118569, 0.111761, 0.10567, 0.112228, 0.109599, 0.077878, 0.075547, 0.122462, 0.11969, 0.118075, 0.092461, 0.105135, 0.110588, 0.087523, 0.117634, 0.117516]"
Cc1nn(C)c(N(Cc2cccs2)C(C)C)c1N,"[-0.369094, 0.15252, -0.54261, 0.156552, -0.24284, 0.06544, -0.226828, -0.044285, 0.021735, -0.192231, -0.121667, -0.211431, 0.045257, 0.214181, -0.383686, -0.397394, 0.03716, -0.688109, 0.127361, 0.127361, 0.127361, 0.119004, 0.119004, 0.119004, 0.088332, 0.088332, 0.134364, 0.122974, 0.158283, 0.04745, 0.113854, 0.113854, 0.113854, 0.113854, 0.113854, 0.113854, 0.332687, 0.332687]"
Cc1cc(C)c2c(c1Br)OCC(=O)N2C,"[-0.370422, 0.134499, -0.23057, 0.108428, -0.372306, -0.003794, 0.132619, -0.059552, -0.098401, -0.237715, -0.078534, 0.508145, -0.650552, -0.070771, -0.217356, 0.120666, 0.121431, 0.128956, 0.124248, 0.12565, 0.123199, 0.129215, 0.140615, 0.122713, 0.121099, 0.116299, 0.13219]"
CC(c1nn2c(Cc3ccccc3)nnc2s1)n1cncn1,"[-0.373479, 0.099131, 0.127773, -0.217042, 0.056558, 0.297647, -0.248468, 0.111918, -0.160885, -0.093529, -0.108684, -0.093529, -0.160885, -0.359119, -0.371796, 0.197277, 0.079697, 0.104994, 0.109334, -0.510213, 0.176382, -0.378002, 0.132158, 0.132158, 0.132158, 0.155257, 0.136156, 0.136156, 0.115805, 0.109077, 0.108722, 0.109077, 0.115805, 0.184963, 0.147425]"
S=C(N1c2c(cccc2)CC1C)NC(=O)c1occc1,"[-0.621111, 0.415761, -0.116526, 0.125449, 0.04707, -0.146519, -0.098276, -0.093118, -0.172241, -0.216138, 0.169553, -0.395546, -0.421291, 0.543922, -0.601626, 0.033621, -0.144965, 0.072906, -0.19821, -0.155782, 0.124276, 0.107541, 0.115089, 0.120102, 0.118922, 0.112988, 0.07999, 0.133321, 0.126132, 0.134826, 0.302014, 0.154715, 0.167322, 0.17583]"
Cc1nc(-c2ccccc2Br)ncc1C#N,"[-0.429311, 0.378379, -0.45474, 0.406522, -0.05527, -0.095977, -0.094019, -0.064207, -0.139547, 0.087036, -0.116569, -0.428385, 0.153817, -0.106361, 0.329255, -0.481736, 0.153794, 0.153794, 0.153794, 0.125624, 0.121385, 0.124229, 0.136359, 0.142133]"
O=c1n2c3c([nH]1)cccc3CN(C=C(C)C)[C@H](C)[C@@H]2C,"[-0.72148, 0.639947, -0.216095, 0.036264, 0.160883, -0.433383, -0.19928, -0.107531, -0.174939, 0.020886, -0.054024, -0.218417, -0.13753, 0.141597, -0.369527, -0.369527, 0.106378, -0.378564, 0.141189, -0.387039, 0.407697, 0.137242, 0.107845, 0.115094, 0.069565, 0.069565, 0.082078, 0.114022, 0.114022, 0.114022, 0.114022, 0.114022, 0.114022, 0.049561, 0.119266, 0.119266, 0.119266, 0.069449, 0.123388, 0.123388, 0.123388]"
[NH2+]=C(Nc1ccccc1)Nc1nc(=O)c2ccccc2s1,"[-0.633149, 0.640705, -0.404052, 0.215851, -0.181561, -0.078542, -0.097454, -0.078542, -0.181561, -0.4375, 0.413679, -0.553932, 0.589859, -0.628819, -0.098086, -0.072695, -0.094251, -0.046175, -0.137437, 0.068117, -0.004527, 0.413343, 0.413343, 0.41249, 0.140795, 0.11695, 0.11116, 0.11695, 0.140795, 0.413864, 0.124438, 0.124814, 0.127001, 0.144128]"
COc1cccc(CNC2=NC=[NH+]C3=NC=CC23)c1OC,"[-0.135955, -0.192824, 0.147725, -0.224629, -0.101628, -0.165273, -0.039, -0.021447, -0.247864, 0.477275, -0.532708, 0.328889, -0.336887, 0.406153, -0.484115, 0.047663, -0.179139, -0.184719, 0.107767, -0.189278, -0.127766, 0.105722, 0.105722, 0.105722, 0.131815, 0.109054, 0.116918, 0.114176, 0.114176, 0.356815, 0.151269, 0.415182, 0.12856, 0.147537, 0.250703, 0.098129, 0.098129, 0.098129]"
COc1cc(C2CCCC2)nc(C([NH3+])C(C)C)n1,"[-0.13496, -0.236174, 0.469809, -0.360299, 0.329602, -0.034694, -0.14315, -0.124967, -0.119407, -0.141397, -0.533199, 0.390609, 0.058573, -0.437922, 0.076641, -0.37474, -0.360274, -0.532373, 0.118715, 0.123718, 0.118759, 0.150743, 0.0692, 0.074391, 0.081439, 0.066383, 0.073258, 0.070518, 0.069346, 0.074409, 0.081279, 0.105261, 0.405229, 0.385624, 0.384298, 0.065258, 0.114441, 0.119311, 0.11844, 0.109891, 0.118919, 0.10949]"
O=c1nc[nH]c(O)c1C(c1ccccc1)c1c(O)[nH]cnc1=O,"[-0.710611, 0.563194, -0.601066, 0.319655, -0.358872, 0.488388, -0.466603, -0.291328, 0.040777, 0.06437, -0.142722, -0.108714, -0.113912, -0.108714, -0.142722, -0.291328, 0.488388, -0.466603, -0.358872, 0.319655, -0.601066, 0.563194, -0.710611, 0.136115, 0.395321, 0.475886, 0.076828, 0.107613, 0.106349, 0.106726, 0.106349, 0.107613, 0.475886, 0.395321, 0.136115]"
O=C1NC2(CCC3C[NH+](Cc4ccccc4)CC23)Nc2ccccc21,"[-0.716429, 0.586856, -0.468384, 0.38117, -0.2532, -0.145627, 0.006279, -0.079246, 0.046662, -0.115989, 0.067761, -0.149591, -0.092229, -0.099995, -0.092415, -0.152931, -0.077429, -0.125749, -0.46085, 0.258384, -0.223454, -0.046608, -0.156225, -0.069821, -0.189571, 0.345622, 0.105153, 0.105153, 0.084046, 0.084046, 0.078072, 0.113494, 0.113494, 0.320744, 0.135351, 0.135351, 0.124263, 0.109069, 0.109544, 0.109069, 0.124263, 0.138791, 0.138791, 0.094762, 0.334586, 0.136139, 0.108666, 0.110868, 0.10929]"
O=C(c1cncnc1)c1cc(Cl)cc(Cl)c1O,"[-0.518182, 0.469697, -0.116653, 0.1622, -0.417863, 0.293792, -0.417863, 0.1622, -0.133669, -0.147842, 0.144522, -0.130418, -0.18028, 0.033381, -0.08237, 0.249687, -0.469746, 0.117124, 0.107329, 0.117124, 0.145438, 0.170042, 0.442348]"
CC(C)(C)Oc1cncc(OC2CC2)c1Br,"[-0.431781, 0.443365, -0.431781, -0.431781, -0.344112, 0.206743, -0.016228, -0.366687, -0.016924, 0.190072, -0.296269, 0.166283, -0.271266, -0.271266, -0.063501, -0.034191, 0.126107, 0.126107, 0.126107, 0.126107, 0.126107, 0.126107, 0.126107, 0.126107, 0.126107, 0.123757, 0.127861, 0.085872, 0.124218, 0.124218, 0.124218, 0.124218]"
CSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2,"[-0.355067, -0.011285, 0.33358, -0.311088, -0.151243, 0.048778, 0.421411, -0.490346, -0.317291, 0.269696, 0.12006, -0.206088, -0.286447, 0.291831, -0.414392, -0.213495, -0.465816, 0.207168, -0.198202, -0.071828, -0.120322, -0.111421, -0.05925, 0.15139, 0.15139, 0.15139, 0.101837, 0.158916, 0.162493, 0.13847, 0.13847, 0.13847, 0.336247, 0.136562, 0.111716, 0.112812, 0.100895]"
Cc1cn(C2CC(O)C(CO)O2)c(=O)n2nnnc12,"[-0.350979, 0.009461, 0.013638, -0.167155, 0.312064, -0.302672, 0.239949, -0.643473, 0.115109, 0.085325, -0.632399, -0.344654, 0.591069, -0.595134, -0.038508, -0.139309, -0.071388, -0.359529, 0.266176, 0.133155, 0.133155, 0.133155, 0.14814, 0.076918, 0.12923, 0.12923, 0.050165, 0.445476, 0.067118, 0.0638, 0.0638, 0.439064]"
Cc1cc2ccccc2n1CCC(=O)NC1CC=CCC1C(N)=O,"[-0.393669, 0.207788, -0.379505, 0.019231, -0.14906, -0.147478, -0.121438, -0.200748, 0.103218, -0.087193, 0.001287, -0.301352, 0.614526, -0.679036, -0.437488, 0.165352, -0.172607, -0.120442, -0.131666, -0.132745, -0.159139, 0.638354, -0.703068, -0.706032, 0.134231, 0.134231, 0.134231, 0.149659, 0.111663, 0.101253, 0.104003, 0.122359, 0.086438, 0.086438, 0.131561, 0.131561, 0.331466, 0.051882, 0.093278, 0.093278, 0.100003, 0.099614, 0.096297, 0.096297, 0.108528, 0.387318, 0.387318]"
[NH2+]=C1N(c2ccccc2)CCCN1c1ccccc1,"[-0.671294, 0.5141, -0.201964, 0.15938, -0.168631, -0.078302, -0.098564, -0.075283, -0.168807, -0.009123, -0.181169, -0.010233, -0.200884, 0.159711, -0.166971, -0.079167, -0.096901, -0.081248, -0.167021, 0.387535, 0.378832, 0.138507, 0.115139, 0.114612, 0.115724, 0.136172, 0.086866, 0.106772, 0.104537, 0.123174, 0.087343, 0.107747, 0.135342, 0.116235, 0.114366, 0.115125, 0.138342]"
C[NH+](C)CCCC1(O)c2ccccc2OCc2c1oc1ccccc21,"[-0.245096, 0.072365, -0.245096, -0.046112, -0.148426, -0.199763, 0.282086, -0.619558, -0.09885, -0.110991, -0.107051, -0.079463, -0.203211, 0.211176, -0.291147, 0.068915, -0.112255, 0.090647, -0.191635, 0.199999, -0.199898, -0.092289, -0.120973, -0.126427, -0.035227, 0.142943, 0.142943, 0.142943, 0.33878, 0.142943, 0.142943, 0.142943, 0.11644, 0.11644, 0.087199, 0.087199, 0.103676, 0.103676, 0.395863, 0.11828, 0.110816, 0.113009, 0.140941, 0.091236, 0.091236, 0.140971, 0.108023, 0.109007, 0.117836]"
N#Cc1c(N)nc2c(c1COCc1ccccc1)CC([NH3+])CC2,"[-0.541504, 0.346165, -0.192666, 0.458227, -0.672561, -0.547425, 0.271393, -0.064192, 0.070356, 0.016595, -0.29333, 0.014916, 0.052744, -0.142008, -0.087485, -0.095825, -0.087485, -0.142008, -0.226086, 0.204615, -0.469696, -0.187644, -0.196968, 0.37894, 0.37894, 0.088736, 0.088736, 0.07642, 0.07642, 0.106625, 0.104151, 0.105155, 0.104151, 0.106625, 0.102818, 0.102818, 0.082572, 0.396786, 0.396786, 0.396786, 0.100429, 0.100429, 0.108773, 0.108773]"
NC(=O)c1ccnc(I)c1OC1CC1,"[-0.670987, 0.637335, -0.6793, -0.074018, -0.142029, 0.114442, -0.368475, 0.113468, -0.066374, 0.170691, -0.283239, 0.168947, -0.267018, -0.276027, 0.38764, 0.39573, 0.150075, 0.107412, 0.081178, 0.122242, 0.131956, 0.123541, 0.122811]"
CC(C1CC1)N(Cc1ccccc1)S(N)(=O)=O,"[-0.392111, 0.175403, -0.05429, -0.239308, -0.239308, -0.343822, -0.048185, 0.088056, -0.139487, -0.093572, -0.106305, -0.093572, -0.139487, 1.335707, -0.815083, -0.674591, -0.674591, 0.121493, 0.121493, 0.121493, 0.045306, 0.078615, 0.109929, 0.109929, 0.109929, 0.109929, 0.088471, 0.088471, 0.107462, 0.104819, 0.10308, 0.104819, 0.107462, 0.410922, 0.410922]"
Brc1nc(Br)n(CC2CCOCO2)n1,"[-0.029865, 0.331606, -0.521532, 0.263999, 0.01123, 0.151523, -0.135012, 0.198615, -0.242495, 0.092988, -0.358596, 0.234471, -0.365545, -0.394649, 0.134634, 0.134634, 0.040498, 0.105163, 0.105163, 0.066777, 0.066777, 0.054807, 0.054807]"
O(N=C1[C@@]2(C)C(C)(C)[C@@H](C1)CC2)C[C@H](O)C[NH2+]C(C)(C)C,"[-0.163948, -0.316869, 0.209467, 0.07271, -0.373045, 0.151261, -0.379135, -0.372967, -0.025168, -0.23946, -0.160057, -0.176634, -0.041304, 0.198102, -0.603239, -0.067819, -0.270176, 0.393306, -0.427718, -0.428605, -0.430401, 0.10895, 0.118317, 0.106676, 0.11165, 0.106722, 0.114401, 0.113985, 0.108017, 0.110008, 0.073909, 0.112412, 0.110544, 0.077616, 0.075932, 0.084193, 0.088932, 0.084991, 0.086772, 0.062065, 0.420077, 0.12225, 0.132358, 0.344065, 0.365177, 0.136516, 0.139288, 0.127777, 0.132978, 0.134704, 0.134018, 0.130087, 0.140611, 0.1357]"
O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1,"[-0.605175, 0.672163, -0.479178, 1.162703, -0.652442, -0.658108, -0.128599, -0.07449, -0.085984, -0.053935, -0.088089, -0.075995, -0.40482, 0.34833, -0.509471, 0.193825, -0.16623, -0.094396, -0.106501, -0.125478, -0.020404, -0.002576, 0.212937, 0.212937, 0.134805, 0.126507, 0.122306, 0.126507, 0.134805, 0.395743, 0.129608, 0.114201, 0.116008, 0.128486]"
COc1ccc(Cc2c3cc(O)c(=O)cc-3ccn2C)cc1OC,"[-0.135451, -0.192357, 0.138628, -0.21202, -0.158086, 0.104292, -0.248429, 0.176925, -0.037242, -0.268154, 0.214912, -0.520868, 0.329629, -0.740656, -0.342089, 0.11899, -0.193165, -0.017849, 0.084888, -0.244974, -0.268586, 0.160025, -0.239828, -0.126553, 0.113125, 0.10204, 0.100894, 0.128823, 0.106472, 0.126406, 0.134591, 0.138069, 0.425664, 0.13173, 0.141862, 0.139087, 0.122021, 0.147226, 0.13272, 0.134224, 0.096159, 0.095307, 0.1016]"
O=C([O-])C(O)(c1ccc(F)cc1F)C(F)(F)F,"[-0.74618, 0.639581, -0.760557, 0.020682, -0.584477, -0.104524, -0.076472, -0.25248, 0.335664, -0.16085, -0.363195, 0.296358, -0.134356, 0.70903, -0.238798, -0.238798, -0.238798, 0.417054, 0.128707, 0.156987, 0.195421]"
[NH3+]C1(C(=O)[O-])CC[NH+](Cc2cccn2S(=O)(=O)c2ccccc2)C1,"[-0.496007, 0.155927, 0.631234, -0.77318, -0.7282, -0.215747, -0.030383, 0.000732, -0.11933, 0.108562, -0.213352, -0.185379, -0.047725, -0.211889, 1.132164, -0.544849, -0.544849, -0.12929, -0.076236, -0.080889, -0.0515, -0.080889, -0.076236, -0.123566, 0.414561, 0.414561, 0.414561, 0.125237, 0.125237, 0.119082, 0.119082, 0.278826, 0.140392, 0.140392, 0.154909, 0.141863, 0.133862, 0.140244, 0.129984, 0.126124, 0.129984, 0.140244, 0.155868, 0.155868]"
Ic1ncn2ccsc12,"[-0.054228, 0.04743, -0.498967, 0.101086, 0.046359, -0.032416, -0.211216, 0.079431, -0.007055, 0.154755, 0.174433, 0.200389]"
O=S(=O)(NCC1CCC[NH2+]1)c1ncccc1Cl,"[-0.621839, 1.159885, -0.621839, -0.520166, -0.043335, 0.140063, -0.190249, -0.15565, 0.010162, -0.212804, -0.024278, -0.282536, 0.095236, -0.090947, -0.08799, 0.115565, -0.075773, 0.370707, 0.106393, 0.106393, 0.092278, 0.101459, 0.101459, 0.094361, 0.094361, 0.099557, 0.099557, 0.361492, 0.361492, 0.113386, 0.142573, 0.161029]"
COC(=O)c1cc(OC)c2c(OC(C)=O)c(OC)c(OC)cc2c1,"[-0.128986, -0.250319, 0.613138, -0.612835, -0.04091, -0.276602, 0.24937, -0.195747, -0.133753, -0.126921, 0.140433, -0.291348, 0.730102, -0.50709, -0.61989, 0.05349, -0.233295, -0.130502, 0.184346, -0.190714, -0.137563, -0.284116, 0.118387, -0.175545, 0.114352, 0.114352, 0.114352, 0.133614, 0.110143, 0.110143, 0.110143, 0.172358, 0.172358, 0.172358, 0.103731, 0.103731, 0.103731, 0.112779, 0.112779, 0.112779, 0.143226, 0.129939]"
O1C2(OCC(C)(C)C1)C[C@@]1(C)[C@@](C)(C2)C[C@@H](O)[C@H]1C,"[-0.393107, 0.486141, -0.393107, 0.023185, 0.159992, -0.388605, -0.388605, 0.023185, -0.310354, 0.130637, -0.381861, 0.167391, -0.37917, -0.31298, -0.271205, 0.24514, -0.659148, -0.053794, -0.352185, 0.071087, 0.071087, 0.110894, 0.110894, 0.110894, 0.110894, 0.110894, 0.110894, 0.071087, 0.071087, 0.1045, 0.1045, 0.106657, 0.106657, 0.106657, 0.107953, 0.107953, 0.107953, 0.104915, 0.104915, 0.092992, 0.092992, 0.041211, 0.421572, 0.059331, 0.109327, 0.109327, 0.109327]"
NC(=O)c1cn2cc(-c3cccs3)n(CC3CC3)c(=O)c2n1,"[-0.694006, 0.610754, -0.720824, 0.032744, -0.094577, 0.108014, -0.153909, 0.130281, -0.048876, -0.145623, -0.116339, -0.182421, 0.089702, -0.098307, -0.033215, -0.02962, -0.23649, -0.23649, 0.441854, -0.622781, 0.136917, -0.480691, 0.400628, 0.400628, 0.192154, 0.180454, 0.147464, 0.134018, 0.166211, 0.093415, 0.093415, 0.089244, 0.111569, 0.111569, 0.111569, 0.111569]"
ClC1=CC2Oc3c(c(O)ccc3)C(=O)C2C1(O)C(=O)OC,"[-0.066684, 0.062983, -0.19592, 0.210618, -0.273961, 0.284008, -0.300873, 0.375241, -0.532967, -0.294239, 0.002401, -0.265067, 0.495952, -0.521411, -0.263292, 0.180265, -0.588495, 0.536623, -0.564227, -0.229502, -0.130555, 0.180468, 0.076848, 0.480843, 0.149351, 0.116583, 0.141039, 0.154466, 0.420541, 0.126175, 0.115543, 0.117244]"
FCCC1OC2(c3c1cccc3)CC[NH+](Cc1ccccc1)CC2,"[-0.223193, 0.124656, -0.250548, 0.18235, -0.400093, 0.277768, -0.030332, -0.000725, -0.136388, -0.096111, -0.105146, -0.124442, -0.251786, -0.026521, -0.007797, -0.102887, 0.06359, -0.146614, -0.09395, -0.099201, -0.092906, -0.151378, -0.034162, -0.238284, 0.061808, 0.058463, 0.105486, 0.105706, 0.056141, 0.116249, 0.106885, 0.110224, 0.120651, 0.131074, 0.111551, 0.115568, 0.106672, 0.325385, 0.134358, 0.135007, 0.121414, 0.11031, 0.110684, 0.110694, 0.130585, 0.117692, 0.129907, 0.117537, 0.114049]"
O=C1NCCCc2[nH]c(C3CCc4ccccc4O3)nc21,"[-0.746204, 0.544563, -0.405159, 0.028102, -0.145445, -0.189806, 0.184225, -0.310944, 0.302655, 0.135298, -0.195263, -0.146958, -0.015782, -0.138319, -0.143916, -0.086893, -0.22507, 0.214277, -0.278699, -0.553962, -0.049307, 0.359391, 0.078572, 0.078572, 0.086955, 0.086955, 0.109623, 0.109623, 0.367185, 0.08379, 0.106213, 0.106213, 0.095289, 0.095289, 0.114308, 0.106518, 0.105461, 0.132654]"
CC(C)([NH3+])c1nnc(NC(=O)C2CCCO2)s1,"[-0.436989, 0.353906, -0.436989, -0.506351, 0.078701, -0.22838, -0.344961, 0.334263, -0.411125, 0.558996, -0.570865, 0.076383, -0.170611, -0.147754, 0.071685, -0.356699, 0.042724, 0.146077, 0.146077, 0.146077, 0.146077, 0.146077, 0.146077, 0.410706, 0.410706, 0.410706, 0.383674, 0.102601, 0.099584, 0.099584, 0.089132, 0.089132, 0.060889, 0.060889]"
BrC(=C)CC1(CC=C)C(=O)NC(=O)NC1=O,"[-0.150693, 0.173127, -0.347566, -0.204176, -0.096503, -0.158649, -0.012164, -0.35346, 0.585504, -0.549631, -0.51023, 0.752841, -0.650987, -0.51023, 0.585504, -0.549631, 0.16868, 0.16868, 0.132082, 0.132082, 0.104525, 0.104525, 0.08449, 0.134169, 0.134169, 0.41677, 0.41677]"
N#Cc1ccc(-c2noc(-c3n[nH]c4ccccc4c3=O)n2)nc1,"[-0.4804, 0.317623, 0.007381, -0.035526, -0.131849, 0.203542, 0.294762, -0.273913, -0.064132, 0.398838, -0.065617, -0.132024, -0.076866, 0.178551, -0.175456, -0.048301, -0.086863, -0.076292, -0.094779, 0.393499, -0.591994, -0.538758, -0.366728, 0.097273, 0.160763, 0.149724, 0.370288, 0.159816, 0.128259, 0.126475, 0.119506, 0.133199]"
Fc1ccc([C@@H]2C(C#N)=C(N)O[C@@]3(OC)[C@H]2C[N@H+](CCC)CC3)cc1,"[-0.174114, 0.294029, -0.230599, -0.11618, 0.043009, -0.003034, -0.31017, 0.381419, -0.665129, 0.488721, -0.669188, -0.32422, 0.420868, -0.305368, -0.124868, -0.156321, -0.061886, -0.014538, -0.042891, -0.106177, -0.32093, -0.026037, -0.286919, -0.106769, -0.228592, 0.147687, 0.121828, 0.070951, 0.395306, 0.385093, 0.098312, 0.100794, 0.114031, 0.125433, 0.120904, 0.12091, 0.335707, 0.116609, 0.112325, 0.08959, 0.080059, 0.105529, 0.108917, 0.103699, 0.127062, 0.118168, 0.142081, 0.138049, 0.1177, 0.149138]"
CCOC(=O)C12CCC=C1N(Cc1ccccc1)C(=O)C2CC(=O)[O-],"[-0.374406, 0.129001, -0.292386, 0.594354, -0.565366, -0.055708, -0.159647, -0.104544, -0.220672, 0.100518, -0.129499, -0.044542, 0.077901, -0.151563, -0.097176, -0.10896, -0.097176, -0.151563, 0.516268, -0.616108, -0.109215, -0.289244, 0.744241, -0.851037, -0.821735, 0.119674, 0.119674, 0.119674, 0.071552, 0.071552, 0.093836, 0.093836, 0.083529, 0.083529, 0.13293, 0.097781, 0.097781, 0.108984, 0.108762, 0.107131, 0.108762, 0.108984, 0.100608, 0.124844, 0.124844]"
CCC(C)C([NH3+])C(=O)Nc1c(Br)cccc1C(=O)[O-],"[-0.3334, -0.117692, 0.024442, -0.379492, 0.02474, -0.449253, 0.52701, -0.60523, -0.418176, 0.180118, 0.024439, -0.095043, -0.12371, -0.083765, -0.090724, -0.126543, 0.69707, -0.810555, -0.762042, 0.104895, 0.104895, 0.104895, 0.082992, 0.082992, 0.075277, 0.114379, 0.114379, 0.114379, 0.118825, 0.401351, 0.401351, 0.401351, 0.318719, 0.133254, 0.124405, 0.119468]"
CCC1(C)CC(NC(C)=O)c2cc(C(C)[NH3+])c(C)c(C)c2O1,"[-0.318521, -0.161722, 0.343136, -0.427945, -0.297013, 0.158342, -0.438781, 0.667339, -0.484376, -0.754148, -0.087401, -0.171812, -0.068928, 0.217232, -0.404146, -0.480896, 0.070151, -0.383051, -0.00161, -0.351543, 0.174382, -0.278355, 0.101498, 0.101498, 0.101498, 0.084562, 0.084562, 0.129236, 0.129236, 0.129236, 0.110924, 0.110924, 0.068859, 0.348644, 0.159732, 0.159732, 0.159732, 0.115071, 0.086289, 0.128815, 0.128815, 0.128815, 0.394024, 0.394024, 0.394024, 0.12652, 0.12652, 0.12652, 0.116784, 0.116784, 0.116784]"
O=C(Nc1nc(-c2ccoc2)n[nH]1)c1ncn(-c2ccccc2)n1,"[-0.565066, 0.529504, -0.418353, 0.502995, -0.606116, 0.33563, -0.074295, -0.233944, 0.029319, -0.131807, 0.007852, -0.388224, -0.190159, 0.171345, -0.435455, 0.123124, 0.149644, 0.136347, -0.172679, -0.073285, -0.100732, -0.073285, -0.172679, -0.328657, 0.380354, 0.154816, 0.136634, 0.138276, 0.367471, 0.179592, 0.136558, 0.11735, 0.114015, 0.11735, 0.136558]"
CCOC(=O)C1(C)C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O,"[-0.36554, 0.121541, -0.249728, 0.604892, -0.587583, -0.190938, -0.35809, 0.621088, -0.576892, -0.287575, 0.10381, 0.034676, -0.102422, -0.162172, 0.154079, -0.151336, -0.159998, -0.113202, 0.058964, -0.37124, -0.375923, 0.43884, -0.449638, 0.123284, 0.120035, 0.119587, 0.076007, 0.080031, 0.147476, 0.148402, 0.152132, 0.09753, 0.120846, 0.141109, 0.139968, 0.130234, 0.123069, 0.127994, 0.12276, 0.134201, 0.136024, 0.123693]"
O=C(OCc1ccccc1)[C@H]1[C@@H]2[C@@H](C)C(=O)N(C(=O)CO)[C@H]2CC1,"[-0.603365, 0.621316, -0.273242, 0.027778, 0.064452, -0.145815, -0.096121, -0.11104, -0.092271, -0.152856, -0.148121, -0.061984, -0.088729, -0.337987, 0.566476, -0.564529, -0.255133, 0.553795, -0.594567, -0.021997, -0.59107, 0.087739, -0.187066, -0.125685, 0.08678, 0.092046, 0.113956, 0.107826, 0.107344, 0.105403, 0.114412, 0.115617, 0.08454, 0.124751, 0.116112, 0.122772, 0.110767, 0.107605, 0.120784, 0.43118, 0.081654, 0.099886, 0.094293, 0.09728, 0.095012]"
C=CCN(CC=C)C(=O)C1(c2cc(-c3ccco3)on2)CC1,"[-0.335405, -0.058079, -0.03006, -0.144327, -0.03006, -0.058079, -0.335405, 0.494166, -0.658851, -0.023791, 0.195998, -0.313611, 0.177576, 0.120543, -0.195119, -0.198022, 0.048407, -0.147116, -0.063673, -0.304733, -0.219981, -0.219981, 0.140667, 0.140667, 0.104828, 0.092934, 0.092934, 0.092934, 0.092934, 0.104828, 0.140667, 0.140667, 0.185786, 0.164621, 0.157046, 0.136672, 0.127854, 0.127854, 0.127854, 0.127854]"
O=CN1C(C)C[NH+](CC[NH+]2C(C)CN(C=O)C(C)C2)C(C)C1,"[-0.641758, 0.396886, -0.15061, 0.138579, -0.389715, -0.107566, -0.024256, -0.080602, -0.080587, -0.030344, 0.140159, -0.395479, -0.089145, -0.149378, 0.383744, -0.64502, 0.14008, -0.404773, -0.124303, 0.141012, -0.404148, -0.082147, 0.093384, 0.0937, 0.121501, 0.122229, 0.13022, 0.130496, 0.155254, 0.329092, 0.141512, 0.145329, 0.149769, 0.143419, 0.308325, 0.119773, 0.1378, 0.134648, 0.139659, 0.109952, 0.117773, 0.101169, 0.108056, 0.125547, 0.132502, 0.134235, 0.149322, 0.143937, 0.112926, 0.135087, 0.141557, 0.135603, 0.11547, 0.100124]"
O=C(OCC12C(C(C)=CC(=O)C1)C(O)C(C(C)C)CC2)C,"[-0.632031, 0.713613, -0.281105, 0.001606, 0.111499, -0.169109, 0.252144, -0.395211, -0.350415, 0.536228, -0.631014, -0.322969, 0.222754, -0.61795, -0.069315, 0.100747, -0.366053, -0.361787, -0.151754, -0.181847, -0.516726, 0.092078, 0.071944, 0.098014, 0.148734, 0.139088, 0.126002, 0.144806, 0.120219, 0.139619, 0.041164, 0.419958, 0.065653, 0.036994, 0.107203, 0.102121, 0.104108, 0.103788, 0.099722, 0.10086, 0.083942, 0.080083, 0.087365, 0.084633, 0.164677, 0.165596, 0.180325]"
COC(=O)c1cc(Cl)c(NC(C)=O)c2c1OCC2,"[-0.126987, -0.245463, 0.625786, -0.618971, -0.18161, -0.139515, 0.039356, -0.100419, 0.154269, -0.428641, 0.675099, -0.499092, -0.708554, -0.060868, 0.236159, -0.266696, 0.0769, -0.175926, 0.113681, 0.113681, 0.113681, 0.1432, 0.371672, 0.161073, 0.161073, 0.161073, 0.086539, 0.086539, 0.116483, 0.116483]"
CC1CS(=O)(=O)c2ccc(C(C)C)cc2C1=O,"[-0.34491, -0.018806, -0.354606, 1.152329, -0.670035, -0.670035, -0.129847, -0.076519, -0.097614, 0.105487, 0.081738, -0.360588, -0.360588, -0.134574, -0.033933, 0.445805, -0.502592, 0.119624, 0.119624, 0.119624, 0.116146, 0.194138, 0.194138, 0.139283, 0.129595, 0.061207, 0.10923, 0.10923, 0.10923, 0.10923, 0.10923, 0.10923, 0.12053]"
COCc1oc(-c2cc(F)ccc2F)cc1C(C)=O,"[-0.131158, -0.298659, -0.016145, 0.221852, -0.179625, 0.205503, -0.068765, -0.237272, 0.281901, -0.165853, -0.199461, -0.197171, 0.2479, -0.153024, -0.251297, -0.17489, 0.568221, -0.472148, -0.581838, 0.096939, 0.096939, 0.096939, 0.090363, 0.090363, 0.162275, 0.156488, 0.160355, 0.181501, 0.156588, 0.156588, 0.156588]"
Clc1cc(Cl)cc(-c2c(=O)[nH]oc2C2CC[NH2+]CC2)c1,"[-0.127126, 0.184889, -0.233496, 0.185365, -0.126898, -0.220762, 0.158504, -0.251253, 0.525106, -0.647706, -0.292276, -0.093886, 0.219615, -0.043377, -0.178507, -0.001917, -0.210324, 0.001968, -0.180311, -0.222331, 0.164449, 0.144782, 0.380087, 0.101148, 0.111249, 0.108288, 0.097408, 0.108429, 0.380606, 0.381722, 0.107881, 0.106291, 0.114147, 0.100695, 0.147542]"
s1c2nc(C)c(/C=N/N3C(=O)N(C(=O)C)CC3)n2cc1,"[0.081715, 0.224543, -0.580139, 0.248516, -0.380822, -0.023387, 0.021665, -0.234108, -0.062672, 0.601832, -0.629354, -0.248694, 0.659588, -0.636934, -0.499491, -0.033168, -0.072261, -0.007668, -0.025119, -0.226171, 0.127158, 0.127158, 0.127158, 0.120609, 0.169249, 0.169249, 0.169249, 0.108428, 0.108428, 0.111753, 0.111753, 0.173862, 0.198075]"
Nn1c(N2CCN(c3ccc(F)cc3)CC2)nncc1=O,"[-0.530393, 0.004543, 0.388977, -0.087464, -0.050264, -0.048051, -0.207476, 0.156337, -0.174458, -0.221897, 0.268804, -0.181104, -0.221897, -0.174458, -0.048051, -0.050264, -0.416682, -0.162912, -0.161511, 0.484747, -0.645127, 0.33623, 0.33623, 0.095398, 0.095398, 0.087325, 0.087325, 0.121651, 0.145165, 0.145165, 0.121651, 0.087325, 0.087325, 0.095398, 0.095398, 0.141616]"
CC(=O)OCC#CC(Cc1ccccc1)OC(C)=O,"[-0.512765, 0.727375, -0.638495, -0.303015, 0.108869, -0.103186, -0.153426, 0.25452, -0.240014, 0.104848, -0.157431, -0.094287, -0.111711, -0.094287, -0.157431, -0.315451, 0.715802, -0.50821, -0.628167, 0.170206, 0.170206, 0.170206, 0.111427, 0.111427, 0.084768, 0.115473, 0.115473, 0.113368, 0.107228, 0.107678, 0.107228, 0.113368, 0.169468, 0.169468, 0.169468]"
CC(C)N1CC(CO)C(c2ccccc2)(c2ccccc2)C1=O,"[-0.393966, 0.229952, -0.393966, -0.180879, -0.060631, -0.071329, 0.0985, -0.621542, -0.062181, 0.066615, -0.145047, -0.089735, -0.109766, -0.089735, -0.145047, 0.066615, -0.145047, -0.089735, -0.109766, -0.089735, -0.145047, 0.481331, -0.657693, 0.120522, 0.120522, 0.120522, 0.053555, 0.120522, 0.120522, 0.120522, 0.082996, 0.082996, 0.088376, 0.060531, 0.060531, 0.43519, 0.106118, 0.107732, 0.107568, 0.107732, 0.106118, 0.106118, 0.107732, 0.107568, 0.107732, 0.106118]"
[O-]C(=O)C1=C[C@@H]([N@H+](C(CC)CC)C)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.816949, 0.708538, -0.815575, -0.000529, -0.224499, 0.073895, -0.035832, 0.101457, -0.143526, -0.318631, -0.137767, -0.329019, -0.238931, 0.054172, -0.461582, 0.651887, -0.667342, -0.491274, 0.162605, -0.458764, -0.218288, 0.136048, 0.125473, 0.319695, 0.08963, 0.085824, 0.100093, 0.109111, 0.110727, 0.105221, 0.096208, 0.099004, 0.111946, 0.10454, 0.102438, 0.150058, 0.133948, 0.14696, 0.11206, 0.351422, 0.149233, 0.166333, 0.166929, 0.110163, 0.389116, 0.385542, 0.400962, 0.112716, 0.134552]"
s1c2c(cc1)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C/C2=N/O,"[0.094863, -0.107256, 0.025302, -0.154699, -0.167476, 0.161374, -0.433047, 0.583735, -0.656745, -0.102864, -0.458914, 0.758671, -0.685545, -0.388259, 0.455472, -0.432303, -0.432303, -0.432303, -0.253496, 0.213458, -0.296502, -0.424492, 0.146377, 0.169074, 0.076608, 0.369069, 0.112144, 0.112144, 0.329865, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.125267, 0.120647, 0.120647, 0.449351]"
CC=C[C@@](O)(C(=O)O[C@@H]1C[N@@H+]2CC[C@H]1CC2)C1CCCC1,"[-0.33264, 0.004175, -0.22801, 0.200079, -0.603059, 0.557781, -0.570752, -0.303387, 0.157628, -0.104486, 0.032947, -0.038148, -0.176692, -0.03891, -0.176692, -0.038148, -0.047614, -0.147686, -0.110641, -0.110641, -0.147686, 0.115944, 0.115944, 0.115944, 0.0921, 0.110612, 0.417377, 0.087722, 0.137523, 0.137523, 0.347519, 0.112072, 0.112072, 0.097334, 0.097334, 0.084305, 0.097334, 0.097334, 0.112072, 0.112072, 0.06757, 0.073934, 0.073934, 0.064784, 0.064784, 0.064784, 0.064784, 0.073934, 0.073934]"
Cn1c(C2CCC[NH2+]2)cc(=O)n2nc(C3CCCO3)cc12,"[-0.244972, 0.002929, 0.188359, 0.103894, -0.174588, -0.132696, 0.008462, -0.217483, -0.436021, 0.553578, -0.657796, 0.009271, -0.430312, 0.187035, 0.169205, -0.175118, -0.151029, 0.074265, -0.362064, -0.37649, 0.232685, 0.147978, 0.147978, 0.147978, 0.132734, 0.105659, 0.105659, 0.091616, 0.091616, 0.108342, 0.108342, 0.360552, 0.360552, 0.200315, 0.071571, 0.090284, 0.090284, 0.086798, 0.086798, 0.059105, 0.059105, 0.17562]"
Nc1cc(Cl)ccc1I,"[-0.679906, 0.301396, -0.289615, 0.177654, -0.151826, -0.21588, -0.083262, -0.086919, -0.100593, 0.339004, 0.369516, 0.157302, 0.137157, 0.125973]"
COc1ccc(F)c(C(=O)CC#N)c1Br,"[-0.124949, -0.224851, 0.210656, -0.179825, -0.195543, 0.260848, -0.148555, -0.192395, 0.528456, -0.474194, -0.351308, 0.405045, -0.537671, -0.008974, -0.064149, 0.110435, 0.110435, 0.110435, 0.152479, 0.164782, 0.224422, 0.224422]"
Cc1nc(C)c(Cl)c(NC(=O)Nc2nc(C)nc(C)c2Cl)n1,"[-0.442389, 0.502974, -0.543787, 0.338292, -0.41394, -0.113747, -0.053518, 0.40054, -0.461413, 0.750569, -0.636345, -0.461413, 0.40054, -0.491262, 0.502974, -0.442389, -0.543787, 0.338292, -0.41394, -0.113747, -0.053518, -0.491262, 0.144938, 0.144938, 0.144938, 0.141776, 0.141776, 0.141776, 0.360995, 0.360995, 0.144938, 0.144938, 0.144938, 0.141776, 0.141776, 0.141776]"
C[NH+](C)CCc1cncc(Br)c1C(=O)[O-],"[-0.240089, 0.076604, -0.240089, -0.032696, -0.203335, 0.069231, 0.048869, -0.388396, 0.054807, 0.04275, -0.097204, -0.093006, 0.684506, -0.768472, -0.768268, 0.140682, 0.140682, 0.140682, 0.345921, 0.140682, 0.140682, 0.140682, 0.111514, 0.111514, 0.110954, 0.110954, 0.105403, 0.114435]"
BrC1=C(OCC)C(=O)C(=O)c2n3c(nc21)cccc3,"[-0.041318, -0.05642, 0.109989, -0.199458, 0.115133, -0.364795, 0.32574, -0.399478, 0.321989, -0.523888, -0.119375, 0.062206, 0.314915, -0.500082, 0.186861, -0.186304, -0.031279, -0.144332, 0.030408, 0.079558, 0.079558, 0.11614, 0.11614, 0.11614, 0.164229, 0.13878, 0.145369, 0.143571]"
Brc1cn2c(n1)sc1ccccc21,"[-0.086119, 0.1659, -0.157599, -0.000412, 0.242208, -0.536859, 0.03214, -0.023333, -0.117429, -0.101592, -0.086012, -0.168097, 0.128084, 0.183128, 0.137923, 0.119083, 0.118343, 0.150643]"
Cc1ccc(F)c(C([NH3+])C2CC[NH+](C)CC2)c1Cl,"[-0.370755, 0.087695, -0.10245, -0.22299, 0.264229, -0.149096, -0.154283, 0.140628, -0.453512, -0.043167, -0.188785, -0.033785, 0.034149, -0.246191, -0.033785, -0.188785, 0.059501, -0.06457, 0.123942, 0.123942, 0.123942, 0.130774, 0.154023, 0.112549, 0.388311, 0.388311, 0.388311, 0.075356, 0.10802, 0.10802, 0.115089, 0.115089, 0.338379, 0.141893, 0.141893, 0.141893, 0.115089, 0.115089, 0.10802, 0.10802]"
C[C@@H]1Sc2ccc(C=CCC(=O)[O-])cc2NC1=O,"[-0.339201, -0.067544, -0.100212, -0.046218, -0.116313, -0.156799, 0.116777, -0.181069, -0.056984, -0.281604, 0.751623, -0.848474, -0.83916, -0.242428, 0.198071, -0.41703, 0.576684, -0.652997, 0.122537, 0.129312, 0.11823, 0.129449, 0.122156, 0.114044, 0.11331, 0.097343, 0.118734, 0.108535, 0.144348, 0.384882]"
COc1ccc(Cc2nc(=O)c(C(C)NC(C)=O)n[nH]2)cc1OC,"[-0.12523, -0.244467, 0.145201, -0.200455, -0.178794, 0.115569, -0.283185, 0.45666, -0.573209, 0.528699, -0.628907, 0.038732, 0.172281, -0.385193, -0.43996, 0.670187, -0.487567, -0.744704, -0.146887, -0.174041, -0.27722, 0.154617, -0.191023, -0.132554, 0.101772, 0.101772, 0.101772, 0.133625, 0.129181, 0.143021, 0.143021, 0.08227, 0.123741, 0.123741, 0.123741, 0.349397, 0.158241, 0.158241, 0.158241, 0.363479, 0.13088, 0.101772, 0.101772, 0.101772]"
O=C([O-])C1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,"[-0.803179, 0.694184, -0.834, 0.023144, -0.177546, -0.003987, -0.374963, 1.161475, -0.652195, -0.661059, -0.128695, -0.08334, -0.178727, 0.182383, 0.15418, -0.170568, -0.253393, 0.01143, 0.019641, -0.238104, 0.081741, 0.108652, 0.10398, 0.08567, 0.089486, 0.131362, 0.154345, 0.157065, 0.09017, 0.112661, 0.110137, 0.088052]"
CC(C)(C)N1C(=O)c2cccc(C(F)(F)F)c2C1O,"[-0.415338, 0.382969, -0.415338, -0.415338, -0.296299, 0.517791, -0.615031, -0.085713, -0.063727, -0.080303, -0.070171, -0.157218, 0.773938, -0.254803, -0.254803, -0.254803, 0.007434, 0.308131, -0.601352, 0.121399, 0.121399, 0.121399, 0.121399, 0.121399, 0.121399, 0.121399, 0.121399, 0.121399, 0.126958, 0.123164, 0.134567, 0.072736, 0.439959]"
CN(C)c1ccc(O)c(I)c1,"[-0.224546, -0.136097, -0.224546, 0.15927, -0.194977, -0.130456, 0.266853, -0.543424, -0.130456, -0.07506, -0.194977, 0.103902, 0.103902, 0.103902, 0.103902, 0.103902, 0.103902, 0.12121, 0.134992, 0.427597, 0.12121]"
COc1ccc(C=c2sc(=CC#N)n(C)c2=O)cc1,"[-0.1308, -0.239941, 0.270407, -0.224615, -0.103291, 0.061928, -0.07208, -0.125922, 0.012433, 0.170747, -0.331838, 0.397843, -0.582726, -0.067706, -0.214149, 0.508209, -0.576434, -0.103291, -0.224615, 0.107792, 0.107792, 0.107792, 0.134563, 0.117524, 0.142349, 0.203519, 0.13414, 0.13414, 0.13414, 0.117524, 0.134563]"
Clc1c(Sc2ccncc2)c2c(nc(N)[nH]c2=O)cc1,"[-0.126396, 0.098508, 0.019939, -0.108551, 0.122416, -0.174795, 0.116609, -0.424026, 0.116609, -0.174795, -0.186114, 0.271493, -0.657766, 0.62979, -0.69747, -0.461139, 0.585162, -0.643225, -0.14522, -0.109365, 0.135181, 0.099459, 0.099459, 0.135181, 0.397454, 0.397454, 0.408707, 0.132796, 0.142647]"
Cn1c(N)cc(=O)n(CC[NH+]2CCOCC2)c1=O,"[-0.217781, -0.157113, 0.466158, -0.653553, -0.554102, 0.553252, -0.681454, -0.242531, -0.036342, -0.069791, 0.004927, -0.091357, 0.033111, -0.337551, 0.033111, -0.091357, 0.607579, -0.649664, 0.131243, 0.131243, 0.131243, 0.400523, 0.400523, 0.180873, 0.110732, 0.110732, 0.121079, 0.121079, 0.333706, 0.136378, 0.136378, 0.091493, 0.091493, 0.091493, 0.091493, 0.136378, 0.136378]"
O1CC[NH+](C2c3c(nc4c(c3)cccc4)-c3c(cccc3)C2(C)C)CC1,"[-0.355517, 0.044038, -0.100662, -0.024482, 0.006283, -0.032644, 0.20698, -0.435868, 0.200604, 0.039442, -0.13425, -0.136319, -0.097683, -0.07624, -0.175083, -0.031795, 0.030203, -0.14439, -0.08017, -0.10588, -0.106234, 0.170315, -0.393778, -0.412203, -0.086712, 0.043256, 0.103011, 0.075038, 0.144151, 0.14276, 0.320748, 0.130554, 0.143446, 0.123338, 0.111387, 0.115008, 0.121158, 0.116968, 0.110226, 0.113843, 0.102044, 0.131235, 0.126694, 0.111302, 0.12342, 0.130641, 0.130249, 0.137435, 0.151472, 0.074883, 0.09778]"
CCOC(=O)c1c(C(F)(F)F)nsc1SC,"[-0.362247, 0.120587, -0.263191, 0.604411, -0.586882, -0.143991, 0.058107, 0.759901, -0.240811, -0.240811, -0.240811, -0.356275, 0.289772, -0.013722, 0.004206, -0.354647, 0.120938, 0.120938, 0.120938, 0.077721, 0.077721, 0.149382, 0.149382, 0.149382]"
CC(C)(c1cc(Cl)ccc1F)[NH+]1CC[NH2+]CC1,"[-0.433426, 0.302486, -0.438041, -0.110206, -0.178672, 0.140241, -0.137464, -0.115156, -0.199236, 0.257812, -0.143234, -0.072107, -0.088744, -0.034996, -0.199752, -0.044607, -0.083026, 0.155232, 0.148397, 0.140911, 0.151121, 0.136865, 0.143561, 0.164965, 0.143401, 0.162117, 0.315608, 0.152366, 0.132962, 0.137624, 0.13822, 0.392622, 0.374208, 0.139607, 0.141034, 0.152963, 0.154346]"
Oc1cc(I)cnc1Br,"[-0.490172, 0.269744, -0.184829, 0.035575, -0.075286, 0.04639, -0.344397, 0.110058, -0.101213, 0.444832, 0.174794, 0.114503]"
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1nccs1)C2,"[-0.411616, 0.083466, 0.168369, -0.378636, -0.378636, -0.02995, -0.154901, -0.161118, -0.028658, 0.581958, -0.583502, -0.425982, 0.351016, -0.478037, 0.040355, -0.234776, 0.03095, -0.222184, 0.13885, 0.13885, 0.108942, 0.108942, 0.108942, 0.108942, 0.108942, 0.108942, 0.077063, 0.081356, 0.081356, 0.092456, 0.092456, 0.353315, 0.125465, 0.181049, 0.108005, 0.108005]"
CCN1C(=O)c2cccc3c(S(N)(=O)=O)cc(N)c1c23,"[-0.347576, 0.058395, -0.144241, 0.492253, -0.623916, -0.10152, -0.054976, -0.098136, -0.106258, 0.057222, -0.165575, 1.288451, -0.805208, -0.682623, -0.682623, -0.156957, 0.240688, -0.669881, 0.016815, -0.038249, 0.113104, 0.113104, 0.113104, 0.079114, 0.079114, 0.123737, 0.119609, 0.112131, 0.412803, 0.412803, 0.14046, 0.352415, 0.352415]"
Cn1ncc(Br)c1-c1nn2c(C3CC3)nnc2s1,"[-0.275628, 0.221041, -0.332923, -0.047247, -0.01874, -0.050276, -0.002283, 0.131825, -0.224404, 0.067535, 0.271984, -0.089079, -0.211439, -0.211439, -0.357269, -0.370587, 0.193789, 0.094984, 0.143733, 0.143733, 0.143733, 0.165919, 0.122669, 0.122592, 0.122592, 0.122592, 0.122592]"
Cc1cccc(OC(C)C(=O)N(C)c2nncn2-c2ccccc2)c1,"[-0.374649, 0.186539, -0.207135, -0.060684, -0.258955, 0.272973, -0.290227, 0.121244, -0.391987, 0.503065, -0.598139, -0.188768, -0.223057, 0.350113, -0.393346, -0.340285, 0.126836, -0.082309, 0.160691, -0.167056, -0.073427, -0.094032, -0.073427, -0.167056, -0.290972, 0.11961, 0.11961, 0.11961, 0.1092, 0.10635, 0.140472, 0.093392, 0.133443, 0.133443, 0.133443, 0.134015, 0.134015, 0.134015, 0.180763, 0.134947, 0.119917, 0.115978, 0.119917, 0.134947, 0.136962]"
O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)N1CCCC1,"[-0.687809, 0.508346, -0.190142, -0.071836, 0.634125, -0.578324, -0.564949, 0.421506, -0.176868, 0.588767, -0.541197, -0.177178, 0.196391, -0.199767, -0.075814, -0.119017, -0.075814, -0.199767, -0.143896, -0.136617, -0.017232, -0.13413, -0.13413, -0.017232, 0.15, 0.15, 0.129992, 0.110914, 0.106335, 0.110914, 0.129992, 0.183042, 0.183042, 0.07614, 0.07614, 0.083449, 0.083449, 0.083449, 0.083449, 0.07614, 0.07614]"
Cc1cc(S(N)(=O)=O)cc(C(=O)NC2CCC([NH+](C)C)C2)c1C,"[-0.371691, 0.1212, -0.144792, -0.127952, 1.283461, -0.826005, -0.671388, -0.671388, -0.115882, -0.089205, 0.565672, -0.681268, -0.424259, 0.201143, -0.170886, -0.193963, 0.136311, 0.035425, -0.245862, -0.245862, -0.24673, 0.113126, -0.379774, 0.127635, 0.127635, 0.127635, 0.13197, 0.401775, 0.401775, 0.139853, 0.348364, 0.05764, 0.092348, 0.092348, 0.100916, 0.100916, 0.093468, 0.333999, 0.143772, 0.143772, 0.143772, 0.143772, 0.143772, 0.143772, 0.107271, 0.107271, 0.131706, 0.131706, 0.131706]"
O=S(=O)(NCC1(c2cccs2)CC1)c1cccs1,"[-0.641807, 1.208901, -0.641807, -0.516253, -0.006696, 0.10987, -0.013436, -0.175211, -0.121659, -0.203181, 0.038342, -0.252283, -0.252283, -0.245153, -0.072064, -0.110657, -0.151109, 0.160852, 0.354365, 0.069068, 0.069068, 0.135758, 0.126036, 0.158818, 0.122905, 0.122905, 0.122905, 0.122905, 0.148704, 0.147252, 0.184945]"
OC1CCCCC1Nc1ncnc2cccc(F)c12,"[-0.656139, 0.22393, -0.203539, -0.120036, -0.121527, -0.181461, 0.101561, -0.369828, 0.4328, -0.517083, 0.293223, -0.566752, 0.278063, -0.203443, -0.024306, -0.257014, 0.293295, -0.141561, -0.227437, 0.436454, 0.045635, 0.086249, 0.086249, 0.07125, 0.07125, 0.073916, 0.073916, 0.083558, 0.083558, 0.058074, 0.305714, 0.086592, 0.122877, 0.124662, 0.157298]"
COc1ccccc1-c1c(C#N)nnn1C(C)c1ccccc1,"[-0.135745, -0.213708, 0.23894, -0.232586, -0.04439, -0.131244, -0.089359, -0.094281, 0.095341, 0.025669, 0.322237, -0.475814, -0.285361, -0.116669, 0.09198, 0.106364, -0.383355, 0.038946, -0.134755, -0.085379, -0.101652, -0.084487, -0.137348, 0.111856, 0.111856, 0.111856, 0.136053, 0.114632, 0.113085, 0.118225, 0.089399, 0.12765, 0.12765, 0.12765, 0.109015, 0.106439, 0.105834, 0.106439, 0.109015]"
Cn1cc(C([NH3+])C(=O)[O-])c2c(Br)cccc12,"[-0.221592, 0.031053, -0.07876, -0.101514, 0.030969, -0.434407, 0.681523, -0.774733, -0.795357, -0.077823, 0.073749, -0.114322, -0.177736, -0.084131, -0.187856, 0.115922, 0.123429, 0.123429, 0.123429, 0.146831, 0.104404, 0.375222, 0.375222, 0.375222, 0.124492, 0.114858, 0.128477]"
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](Cc1ccncc1)CO2,"[-0.343965, -0.032065, 0.164053, -0.035113, -0.133702, -0.089015, 0.13376, -0.140397, 0.585125, -0.648179, -0.251082, 0.202319, -0.133001, -0.1052, -0.168919, -0.074334, -0.02871, -0.105405, 0.118379, -0.192203, 0.116412, -0.427733, 0.116412, -0.192203, 0.112145, -0.225121, 0.126908, 0.126908, 0.126908, 0.139805, 0.088126, 0.088126, 0.078626, 0.078626, 0.105595, 0.105595, 0.153573, 0.153573, 0.328836, 0.153889, 0.153889, 0.153441, 0.095119, 0.095119, 0.153441, 0.135817, 0.135817]"
Nn1c(=O)[nH]c2c([nH]c3ccc(Br)cc23)c1=O,"[-0.576516, -0.066446, 0.617317, -0.679449, -0.37792, 0.13437, -0.066822, -0.280431, 0.192073, -0.168317, -0.129932, 0.091484, -0.155907, -0.163172, -0.069839, 0.449504, -0.614688, 0.334719, 0.334719, 0.396416, 0.371451, 0.145416, 0.129842, 0.152129]"
[NH3+]CC[NH+]1CCc2c(Cl)cc3c(c2C1)OCO3,"[-0.44642, 0.003065, -0.094786, 0.002992, -0.040001, -0.17789, -0.016637, 0.093381, -0.125233, -0.272509, 0.176183, 0.100775, -0.047351, -0.062243, -0.253182, 0.224251, -0.263179, 0.406507, 0.406507, 0.406507, 0.123844, 0.123844, 0.1432, 0.1432, 0.331351, 0.128572, 0.128572, 0.110243, 0.110243, 0.169055, 0.141161, 0.141161, 0.092408, 0.092408]"
O=C(CCS(=O)c1ccc2c(c1)OCCO2)NC1CCCC1,"[-0.7138, 0.61567, -0.249317, -0.231443, 0.582577, -0.712395, -0.052209, -0.113362, -0.182216, 0.155763, 0.157446, -0.220263, -0.260717, 0.015677, 0.017199, -0.260255, -0.454074, 0.179776, -0.182657, -0.112122, -0.112122, -0.182657, 0.129493, 0.129493, 0.132476, 0.132476, 0.116989, 0.145696, 0.1575, 0.097323, 0.097323, 0.097323, 0.097323, 0.343149, 0.054405, 0.081357, 0.081357, 0.064777, 0.064777, 0.064777, 0.064777, 0.081357, 0.081357]"
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]"
S=C(N1N=C(c2occc2)C[C@H]1c1ccccc1)NCC=C,"[-0.727978, 0.37401, -0.035501, -0.324315, 0.184814, 0.118415, -0.168002, 0.061746, -0.202194, -0.190708, -0.234957, 0.087496, 0.049132, -0.138051, -0.087121, -0.109182, -0.093, -0.143766, -0.300084, 0.036178, -0.062561, -0.33528, 0.138748, 0.155873, 0.171854, 0.134183, 0.130209, 0.078214, 0.110158, 0.106747, 0.107716, 0.108474, 0.113454, 0.32172, 0.081637, 0.079446, 0.119527, 0.144413, 0.138536]"
O=C([O-])c1cccnc1SNCc1ccccc1C(F)(F)F,"[-0.811679, 0.713397, -0.809853, -0.132726, -0.045356, -0.157455, 0.096218, -0.372651, 0.16902, -0.013127, -0.418577, -0.030449, 0.092488, -0.130549, -0.07394, -0.091068, -0.093275, -0.187688, 0.770013, -0.248107, -0.263421, -0.254576, 0.129579, 0.125533, 0.095056, 0.320116, 0.080016, 0.080016, 0.104624, 0.117242, 0.118932, 0.122248]"
Nc1ncnc2c1nc(Br)n2C1CC(O)C(CO)O1,"[-0.630027, 0.455278, -0.578048, 0.291154, -0.533389, 0.292293, -0.027874, -0.475732, 0.294961, -0.015567, -0.159182, 0.322916, -0.313412, 0.231792, -0.628829, 0.086214, 0.058273, -0.616846, -0.354747, 0.385998, 0.385998, 0.089764, 0.061621, 0.127533, 0.127533, 0.051263, 0.44997, 0.052749, 0.07322, 0.07322, 0.421901]"
O=C(N1Cc2c(cccc2)C1)C1(C)N(C(=O)Cc2ccccc2)CC1,"[-0.655095, 0.455839, -0.130812, -0.058276, 0.039954, 0.042545, -0.14129, -0.103431, -0.108307, -0.142069, -0.071619, 0.190642, -0.404624, -0.230661, 0.566739, -0.672024, -0.312872, 0.11979, -0.159423, -0.094364, -0.10981, -0.092509, -0.151424, -0.005738, -0.228597, 0.09404, 0.094217, 0.117481, 0.10694, 0.110603, 0.117902, 0.094347, 0.098746, 0.129465, 0.131495, 0.137294, 0.131935, 0.13202, 0.113772, 0.108422, 0.106853, 0.108721, 0.108657, 0.084229, 0.08979, 0.122921, 0.117586]"
O=c1ncc(-c2ccc(Br)cc2)n[nH]1,"[-0.694452, 0.671176, -0.47092, 0.155593, 0.100718, 0.022295, -0.107311, -0.135316, 0.117973, -0.141462, -0.135316, -0.107311, -0.154701, -0.188557, 0.148677, 0.12946, 0.137774, 0.137774, 0.12946, 0.384445]"
O=C(OCC#CC#CCOC(=O)c1cccnc1)c1cccnc1,"[-0.596862, 0.605279, -0.269199, 0.089998, -0.056039, -0.062283, -0.062283, -0.056039, 0.089998, -0.269199, 0.605279, -0.596862, -0.118338, -0.026666, -0.137593, 0.128164, -0.407251, 0.115366, -0.118338, -0.026666, -0.137593, 0.128164, -0.407251, 0.115366, 0.125028, 0.125028, 0.125028, 0.125028, 0.136369, 0.139881, 0.103982, 0.105136, 0.136369, 0.139881, 0.103982, 0.105136]"
[O-][N+](=O)Nc1nccn1Cc1cncc(N=[N+]=[N-])c1,"[-0.436435, 0.739747, -0.453336, -0.36085, 0.380357, -0.544837, -0.021945, -0.109462, -0.05145, -0.079866, 0.059248, 0.046616, -0.374927, 0.012715, 0.164669, -0.302824, 0.40658, -0.223258, -0.171952, 0.368303, 0.133728, 0.161261, 0.134533, 0.141863, 0.100198, 0.1209, 0.160421]"
Nc1nc2c(C(=O)[O-])cc(NCc3ccccc3Cl)cn2n1,"[-0.729609, 0.569761, -0.685631, 0.253303, -0.136042, 0.728287, -0.809464, -0.805856, -0.189205, 0.19721, -0.394014, -0.004962, 0.021767, -0.123283, -0.103011, -0.083381, -0.164293, 0.101338, -0.138104, -0.177347, 0.212062, -0.571175, 0.388146, 0.388146, 0.154963, 0.328371, 0.07647, 0.07647, 0.109764, 0.11117, 0.11716, 0.130699, 0.150289]"
N#Cc1cc(SCC(O)CO)nc2ccc(Cl)cc12,"[-0.466567, 0.319797, 0.050653, -0.165656, 0.227126, -0.079654, -0.226516, 0.240121, -0.659588, 0.067959, -0.640854, -0.382649, 0.206855, -0.142194, -0.137528, 0.164097, -0.129599, -0.202476, 0.015373, 0.178126, 0.121384, 0.121384, 0.055835, 0.456264, 0.064872, 0.064872, 0.444682, 0.142056, 0.148653, 0.143171]"
O=C(NC(CCc1ccc(OC2=NCC(OC(C)C)N=C2)cc1)C)C,"[-0.765424, 0.664877, -0.446551, 0.215898, -0.188737, -0.170269, 0.101247, -0.130081, -0.204587, 0.234594, -0.265482, 0.399595, -0.476649, -0.055147, 0.282524, -0.365304, 0.295476, -0.410761, -0.400688, -0.400475, 0.070567, -0.206087, -0.132963, -0.386358, -0.484442, 0.345792, 0.051853, 0.086171, 0.079908, 0.08615, 0.08686, 0.117877, 0.144289, 0.100765, 0.101506, 0.050043, 0.027846, 0.125424, 0.11902, 0.114166, 0.11797, 0.119617, 0.115488, 0.137415, 0.144547, 0.120498, 0.116796, 0.119762, 0.121628, 0.153128, 0.1627, 0.158008]"
FC(F)C(F)(F)C[NH+]1CC[NH+](CC2CC=CCC2)CC1,"[-0.196325, 0.291324, -0.196325, 0.434807, -0.210915, -0.210915, -0.231423, 0.024501, -0.080716, -0.080868, 0.002957, -0.098899, 0.003417, -0.156807, -0.131785, -0.131097, -0.109885, -0.146594, -0.080868, -0.080716, 0.121546, 0.183978, 0.183978, 0.330925, 0.156551, 0.156551, 0.15338, 0.15338, 0.317828, 0.122078, 0.122078, 0.074027, 0.092379, 0.092379, 0.093358, 0.092848, 0.080815, 0.080815, 0.079188, 0.079188, 0.15338, 0.15338, 0.156551, 0.156551]"
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]"
Cc1sc(N(C)CC(C)C(=O)[O-])c(C#N)c1C,"[-0.348456, 0.008802, -0.034294, 0.124839, -0.050084, -0.219902, -0.040794, -0.089111, -0.342693, 0.720016, -0.851648, -0.818467, -0.202968, 0.369032, -0.623237, 0.059227, -0.352701, 0.126723, 0.126723, 0.126723, 0.120425, 0.120425, 0.120425, 0.079974, 0.079974, 0.087559, 0.110681, 0.110681, 0.110681, 0.123814, 0.123814, 0.123814]"
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]"
N#CC(NS(=O)(=O)c1cccs1)c1cccs1,"[-0.489626, 0.302286, 0.130064, -0.575531, 1.21981, -0.613371, -0.613371, -0.246285, -0.070994, -0.114974, -0.144656, 0.169803, -0.047947, -0.151022, -0.109928, -0.180416, 0.073644, 0.154142, 0.367033, 0.157266, 0.150343, 0.188821, 0.142162, 0.131938, 0.170811]"
CC(C1CCCO1)n1ccnc1SCC(=O)[O-],"[-0.376926, 0.090561, 0.164645, -0.185833, -0.150894, 0.078315, -0.37186, -0.034566, -0.103539, -0.030986, -0.537215, 0.220127, -0.101789, -0.28775, 0.75378, -0.81358, -0.821262, 0.129985, 0.124416, 0.129085, 0.071392, 0.039288, 0.09639, 0.0842, 0.08629, 0.085738, 0.064092, 0.044872, 0.146907, 0.12861, 0.140595, 0.136912]"
Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)N1CCOCC1,"[-0.230905, 0.058772, -0.138751, -0.067191, -0.481253, 0.17092, 0.316956, -0.629654, -0.264819, 0.144576, -0.174281, -0.174281, 0.144576, -0.264819, -0.276274, 0.6156, -0.698422, -0.260891, -0.061582, 0.043351, -0.348307, 0.043351, -0.061582, 0.120403, 0.120403, 0.120403, 0.146369, 0.122009, 0.435269, 0.101686, 0.101686, 0.070891, 0.083934, 0.083934, 0.083934, 0.083934, 0.070891, 0.101686, 0.101686, 0.086828, 0.086828, 0.074621, 0.074621, 0.074621, 0.074621, 0.086828, 0.086828]"
Ic1ccccc1C1OCCCO1,"[-0.105506, -0.039838, -0.110276, -0.071774, -0.110276, -0.039838, -0.025615, 0.330784, -0.371948, 0.082253, -0.212443, 0.082253, -0.371948, 0.118943, 0.11654, 0.118943, 0.122031, 0.026934, 0.066423, 0.066423, 0.097548, 0.097548, 0.066423, 0.066423]"
COc1ccc(Cl)c2c(N(C)C)c(CC#N)c(C)nc12,"[-0.132222, -0.239974, 0.191908, -0.214582, -0.142011, 0.106459, -0.148377, -0.086039, 0.148586, -0.115225, -0.228597, -0.228597, -0.066197, -0.212559, 0.383432, -0.547014, 0.308589, -0.412164, -0.469017, 0.130126, 0.110547, 0.110547, 0.110547, 0.14209, 0.138346, 0.101652, 0.101652, 0.101652, 0.101652, 0.101652, 0.101652, 0.170206, 0.170206, 0.137024, 0.137024, 0.137024]"
Cc1nc(C)c(I)c(NC2CCCCC2)n1,"[-0.438483, 0.511619, -0.549302, 0.368325, -0.410372, -0.208415, -0.025112, 0.416586, -0.48044, 0.164726, -0.185901, -0.117802, -0.126243, -0.117802, -0.185901, -0.542484, 0.142995, 0.142995, 0.142995, 0.137339, 0.137339, 0.137339, 0.314709, 0.047592, 0.079197, 0.079197, 0.068523, 0.068523, 0.066411, 0.066411, 0.068523, 0.068523, 0.079197, 0.079197]"
CC(C)[C@H](O)c1nc2ccc(C(N)=[NH2+])cc2s1,"[-0.363312, 0.054924, -0.357229, 0.160942, -0.635176, 0.185929, -0.440528, 0.195437, -0.141599, -0.113912, -0.038897, 0.549588, -0.629676, -0.612757, -0.137572, -0.007461, 0.02158, 0.109428, 0.109428, 0.109428, 0.05668, 0.109428, 0.109428, 0.109428, 0.079233, 0.455175, 0.141184, 0.133536, 0.412479, 0.412479, 0.404216, 0.404216, 0.153954]"
COC(=O)C1CC(F)(F)CC1C(=O)OCc1ccccc1,"[-0.132139, -0.248979, 0.617753, -0.590431, -0.111823, -0.309694, 0.588779, -0.257493, -0.257493, -0.309735, -0.109504, 0.624761, -0.597521, -0.265777, 0.027278, 0.065042, -0.148073, -0.09651, -0.106466, -0.09651, -0.148073, 0.114668, 0.114668, 0.114668, 0.117611, 0.13666, 0.13666, 0.13666, 0.13666, 0.121061, 0.090433, 0.090433, 0.114241, 0.107893, 0.108159, 0.107893, 0.114241]"
CC1CCC[NH+](Cc2ncc(C(C)(C)O)s2)C1,"[-0.359593, 0.05047, -0.163145, -0.148095, -0.037274, 0.000572, -0.109756, 0.171229, -0.388637, -0.021889, -0.070899, 0.43103, -0.436668, -0.435038, -0.655276, 0.054505, -0.073435, 0.111215, 0.111215, 0.111215, 0.063032, 0.08069, 0.08069, 0.095224, 0.095224, 0.107149, 0.107149, 0.328643, 0.1552, 0.1552, 0.131754, 0.128275, 0.128275, 0.128275, 0.128275, 0.128275, 0.128275, 0.450371, 0.119138, 0.119138]"
Clc1c2c3n(c(=S)[nH]c3cc1)C[C@H](C)[N@@H+](CC=C)C2,"[-0.10567, 0.09436, -0.031508, 0.049298, -0.072422, 0.384858, -0.722732, -0.312796, 0.152994, -0.153375, -0.159813, -0.080119, 0.143663, -0.390311, -0.039481, -0.049886, -0.06468, -0.301557, -0.083302, 0.399867, 0.157354, 0.141187, 0.132921, 0.104963, 0.125952, 0.143, 0.137253, 0.132257, 0.337814, 0.135678, 0.131852, 0.115224, 0.141985, 0.14424, 0.118218, 0.142713]"
O=C([O-])c1c(Br)cnc2c1CCCC2,"[-0.798478, 0.6991, -0.794115, -0.091729, 0.033894, -0.109554, 0.048897, -0.444033, 0.237301, 0.021552, -0.153256, -0.115127, -0.108252, -0.19811, 0.109947, 0.092002, 0.092002, 0.071913, 0.071913, 0.071112, 0.071112, 0.095954, 0.095954]"
[NH3+]CC(=O)c1coc2c(Br)cccc12,"[-0.419996, -0.107504, 0.467653, -0.507854, -0.180456, 0.101608, -0.139985, 0.143185, 0.016925, -0.091343, -0.136109, -0.082799, -0.120052, 0.005612, 0.398732, 0.398732, 0.398732, 0.156729, 0.156729, 0.169475, 0.136978, 0.119973, 0.115033]"
O=C(c1c(O)cc(F)cc1F)N1CCC([N+]2=CCCC2)CC1,"[-0.673827, 0.538903, -0.332097, 0.380122, -0.51256, -0.412263, 0.369856, -0.155846, -0.412281, 0.331974, -0.142087, -0.146629, -0.019681, -0.212306, 0.110725, 0.067681, 0.178547, -0.187073, -0.130455, -0.06032, -0.212306, -0.019681, 0.472626, 0.193952, 0.191795, 0.092729, 0.092729, 0.10764, 0.10764, 0.097377, 0.179979, 0.140227, 0.140227, 0.099156, 0.099156, 0.117817, 0.117817, 0.10764, 0.10764, 0.092729, 0.092729]"
CC(C)(C)NC(=O)c1nncn1Cc1ccccc1,"[-0.419605, 0.402566, -0.41784, -0.414446, -0.418878, 0.518596, -0.668295, 0.120857, -0.217648, -0.364569, 0.109006, 0.025599, -0.073893, 0.058256, -0.142434, -0.089599, -0.097464, -0.090927, -0.14696, 0.116852, 0.116852, 0.116852, 0.116852, 0.116852, 0.116852, 0.116852, 0.116852, 0.116852, 0.337652, 0.153381, 0.111341, 0.111341, 0.118128, 0.108525, 0.108984, 0.108525, 0.118128]"
Cc1ccc(N2CC(C(=O)OC(C)C(F)(F)F)CCC2=O)cc1C,"[-0.366532, 0.09143, -0.150309, -0.190645, 0.170587, -0.174399, -0.032914, -0.147001, 0.627168, -0.582986, -0.272414, 0.069566, -0.381347, 0.714079, -0.246331, -0.246331, -0.246331, -0.128914, -0.262476, 0.558431, -0.692837, -0.238325, 0.110879, -0.362877, 0.117717, 0.117717, 0.117717, 0.112275, 0.125085, 0.089649, 0.089649, 0.141392, 0.123867, 0.137695, 0.137695, 0.137695, 0.095069, 0.095069, 0.130503, 0.130503, 0.125588, 0.118645, 0.118645, 0.118645]"
[NH3+]CC1(C(=O)N2CCN(c3ccccc3)CC2)CC1,"[-0.439755, 0.005902, -0.011061, 0.491345, -0.680134, -0.151325, -0.046053, -0.045116, -0.199959, 0.178663, -0.218114, -0.082943, -0.152276, -0.082943, -0.218114, -0.045116, -0.046053, -0.250397, -0.250397, 0.402094, 0.402094, 0.402094, 0.111526, 0.111526, 0.096041, 0.096041, 0.085353, 0.085353, 0.117857, 0.106583, 0.103411, 0.106583, 0.117857, 0.085353, 0.085353, 0.096041, 0.096041, 0.134162, 0.134162, 0.134162, 0.134162]"
Cc1nc2cc(N3CC[NH2+]CC3)cc(C(C)(C)C)c2o1,"[-0.454103, 0.503169, -0.578114, 0.163967, -0.294107, 0.18414, -0.191504, -0.05278, -0.025189, -0.194434, -0.025189, -0.05278, -0.261934, -0.001274, 0.246337, -0.385545, -0.385545, -0.385545, 0.095302, -0.218181, 0.161417, 0.161417, 0.161417, 0.133591, 0.090357, 0.090357, 0.116769, 0.116769, 0.374861, 0.374861, 0.116769, 0.116769, 0.090357, 0.090357, 0.121069, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686]"
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)C1,"[-0.126081, -0.258686, 0.635642, -0.603476, -0.211047, 0.270101, -0.494252, 0.009096, -0.112424, -0.055426, -0.074143, -0.072833, -0.131855, 1.155204, -0.666598, -0.666598, -0.320555, 0.113409, 0.113409, 0.113409, 0.452402, 0.142784, 0.127796, 0.131514, 0.13773, 0.195739, 0.195739]"
CC(C)c1cccc2c(C([NH3+])C3CCC3)cn(C)c12,"[-0.360235, 0.092535, -0.360235, 0.00597, -0.169947, -0.129332, -0.160602, -0.02595, -0.116981, 0.156635, -0.478628, -0.025996, -0.168331, -0.125801, -0.168331, -0.10699, 0.027337, -0.22587, 0.042197, 0.105078, 0.105078, 0.105078, 0.048795, 0.105078, 0.105078, 0.105078, 0.103492, 0.101863, 0.107696, 0.085588, 0.395901, 0.395901, 0.395901, 0.064883, 0.07798, 0.07798, 0.071941, 0.071941, 0.07798, 0.07798, 0.150954, 0.120436, 0.120436, 0.120436]"
Cc1c(-c2ccccc2)nc(SCCn2ccnc2)[nH]c1=O,"[-0.33955, -0.108683, 0.215966, 0.039513, -0.134872, -0.091831, -0.102781, -0.091831, -0.134872, -0.46541, 0.365188, -0.071524, -0.15874, -0.032926, 0.048877, -0.133151, -0.041185, -0.547539, 0.094883, -0.382869, 0.556854, -0.681354, 0.121001, 0.121001, 0.121001, 0.119099, 0.108385, 0.108994, 0.108385, 0.119099, 0.115117, 0.115117, 0.111152, 0.111152, 0.160581, 0.125863, 0.144304, 0.387587]"
[NH3+]CC(c1ccc(Br)s1)C1CCCC1,"[-0.434359, 0.011328, -0.063085, 0.002048, -0.160042, -0.160502, -0.000219, -0.066329, 0.041275, 0.00917, -0.16102, -0.115057, -0.115057, -0.16102, 0.390503, 0.390503, 0.390503, 0.105219, 0.105219, 0.09912, 0.14563, 0.151021, 0.060125, 0.0697, 0.0697, 0.064057, 0.064057, 0.064057, 0.064057, 0.0697, 0.0697]"
O=C([O-])c1ccc2c(c1)[nH]c(=O)c(=O)n2C1CCC1,"[-0.823139, 0.693135, -0.822197, -0.05321, -0.094918, -0.163737, 0.0997, 0.147714, -0.178224, -0.345186, 0.473402, -0.642312, 0.38983, -0.596147, -0.10762, 0.128295, -0.195591, -0.130518, -0.195591, 0.118518, 0.119246, 0.143929, 0.405832, 0.081791, 0.094785, 0.094785, 0.083929, 0.083929, 0.094785, 0.094785]"
Cc1cc(C(C)[NH2+]C2CCCCCC2O)c(C)s1,"[-0.357051, 0.097342, -0.25272, -0.059642, 0.176691, -0.390074, -0.273931, 0.073774, -0.187751, -0.116136, -0.123359, -0.120454, -0.198226, 0.212263, -0.619314, 0.050084, -0.362606, -0.031974, 0.133954, 0.124452, 0.123603, 0.147513, 0.091222, 0.1303, 0.132457, 0.136385, 0.350673, 0.326372, 0.095786, 0.090413, 0.100918, 0.070401, 0.07855, 0.0676, 0.071488, 0.071189, 0.073255, 0.092704, 0.085409, 0.061111, 0.432474, 0.12554, 0.134348, 0.13497]"
Cc1ccc(C([NH3+])Cn2nc(C)ccc2=O)c(C)c1,"[-0.375326, 0.173643, -0.164937, -0.129112, -0.065146, 0.151554, -0.464356, -0.123278, 0.065918, -0.30542, 0.271935, -0.404528, -0.093133, -0.197068, 0.4684, -0.663481, 0.1307, -0.379803, -0.226407, 0.119457, 0.119457, 0.119457, 0.112156, 0.118199, 0.087448, 0.399621, 0.399621, 0.399621, 0.125338, 0.125338, 0.136572, 0.136572, 0.136572, 0.153754, 0.160584, 0.121745, 0.121745, 0.121745, 0.114844]"
Cc1ccc(C(C)(O)c2ccccc2Br)cn1,"[-0.410939, 0.327125, -0.191943, -0.067513, -0.034914, 0.34835, -0.433289, -0.6156, -0.040369, -0.116721, -0.099283, -0.078791, -0.146848, 0.083235, -0.139204, 0.08066, -0.485277, 0.129345, 0.129345, 0.129345, 0.129551, 0.11579, 0.13079, 0.13079, 0.13079, 0.433196, 0.120412, 0.112542, 0.115903, 0.125958, 0.087563]"
O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2,"[-0.643373, 0.463006, -0.247561, 0.173249, -0.265736, -0.063103, 0.168902, -0.187967, -0.081681, -0.120366, -0.081681, -0.187967, -0.016266, -0.121382, -0.102799, -0.07642, -0.151079, 0.091187, -0.185916, -0.048435, 0.351249, 0.126289, 0.110196, 0.107195, 0.110196, 0.126289, 0.138832, 0.1162, 0.113687, 0.123153, 0.13105, 0.13105]"
s1cc([C@@H]2C(C#N)(C#N)C(N)=C(C#N)C3=C[C@@H]4[N@@H+](C)[C@H]([C@@H]23)CC4)cc1,"[0.115391, -0.23663, 0.041467, -0.069105, 0.014906, 0.286604, -0.398873, 0.297939, -0.401273, 0.269802, -0.581167, -0.19048, 0.352099, -0.548376, 0.062494, -0.242079, 0.136323, 0.011112, -0.241991, 0.085824, -0.099409, -0.184753, -0.180135, -0.162376, -0.189348, 0.176655, 0.135216, 0.390107, 0.386235, 0.133734, 0.106744, 0.332931, 0.143398, 0.147545, 0.143468, 0.100014, 0.123278, 0.103186, 0.117283, 0.092239, 0.112571, 0.142195, 0.165233]"
CCN(CC)C(=O)C1C=C2c3cccc4c3C(C=N4)CC2[NH+](C)C1,"[-0.354425, 0.021542, -0.143543, 0.008685, -0.357275, 0.48305, -0.64801, -0.10717, -0.148712, 0.002537, 0.028888, -0.142023, -0.088414, -0.169916, 0.177567, -0.039741, -0.043753, 0.142961, -0.456185, -0.196879, 0.083686, 0.013438, -0.233622, -0.040773, 0.1144, 0.1144, 0.1144, 0.082711, 0.082711, 0.082711, 0.082711, 0.1144, 0.1144, 0.1144, 0.130173, 0.118826, 0.116637, 0.111004, 0.126725, 0.127185, 0.122482, 0.111537, 0.111537, 0.120628, 0.346253, 0.133724, 0.133724, 0.133724, 0.12334, 0.12334]"
C[NH2+]C1CC2CCC(C1)[NH+]2C(C(=O)OC)C(C)C,"[-0.205051, -0.160909, 0.15615, -0.266218, 0.1311, -0.193359, -0.193191, 0.126298, -0.262531, -0.100325, -0.073737, 0.558366, -0.514605, -0.221223, -0.131941, 0.090057, -0.366691, -0.382122, 0.148416, 0.148084, 0.142747, 0.303341, 0.332572, 0.10167, 0.144928, 0.138292, 0.101474, 0.117364, 0.122297, 0.12047, 0.121908, 0.10326, 0.138936, 0.138635, 0.28786, 0.120902, 0.127445, 0.118857, 0.117297, 0.075174, 0.127899, 0.115009, 0.120514, 0.138799, 0.122241, 0.113538]"
CCn1c(C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)n[nH]c1=O,"[-0.35915, 0.052745, -0.200231, 0.268553, -0.066102, -0.145669, -0.139296, -0.030019, -0.139733, 0.491814, -0.677897, -0.002131, -0.082183, 0.049922, -0.123409, -0.038479, -0.538846, 0.093725, -0.241478, -0.241478, -0.040819, -0.383033, -0.261262, 0.607676, -0.724525, 0.120021, 0.120021, 0.120021, 0.09004, 0.09004, 0.10009, 0.086592, 0.086592, 0.093943, 0.093943, 0.079858, 0.079858, 0.115612, 0.115612, 0.152022, 0.127084, 0.13827, 0.124887, 0.124887, 0.124887, 0.124887, 0.085444, 0.085444, 0.391248]"
O=C(c1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1,"[-0.491747, 0.463766, -0.060294, -0.09964, -0.099369, -0.061504, -0.098693, -0.08419, -0.243515, 0.190836, -0.055615, -0.093742, -0.122572, 0.123806, -0.135092, -0.092183, -0.095226, -0.090263, -0.137927, -0.12137, 0.044164, -0.330681, 0.044343, -0.123351, 0.138483, 0.116767, 0.116109, 0.117703, 0.109636, 0.189403, 0.183971, 0.149812, 0.174564, 0.118913, 0.115135, 0.111825, 0.114666, 0.118196, 0.1416, 0.134023, 0.102127, 0.062243, 0.054306, 0.103236, 0.144212, 0.153129]"
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cnc(N)c(Cl)c1,"[-0.380926, 0.210973, -0.522862, 0.184666, -0.249818, 0.14133, -0.388663, -0.210637, 0.098942, 0.011929, -0.337708, 0.049221, -0.069585, -0.177224, 0.518539, -0.665977, -0.132192, 0.091538, -0.487604, 0.406382, -0.659189, -0.002447, -0.098333, -0.117275, 0.128692, 0.128692, 0.128692, 0.128649, 0.128649, 0.128649, 0.139063, 0.139063, 0.139063, 0.081809, 0.078162, 0.078162, 0.075578, 0.075578, 0.101029, 0.101029, 0.107732, 0.376184, 0.376184, 0.146255]"
Cc1cc(F)ccc1S(=O)(=O)N1CC(C)C(C)(O)C1,"[-0.386432, 0.22402, -0.289143, 0.339808, -0.158, -0.233382, -0.029597, -0.211989, 1.16331, -0.645775, -0.645775, -0.310658, -0.036332, -0.027697, -0.352791, 0.374552, -0.436391, -0.66993, -0.087371, 0.132388, 0.132388, 0.132388, 0.164243, 0.168775, 0.129906, 0.076402, 0.076402, 0.074298, 0.112274, 0.112274, 0.112274, 0.129271, 0.129271, 0.129271, 0.436265, 0.08574, 0.08574]"
COc1cc2c(c(NC(C)C)c1OC)CC[NH2+]C2,"[-0.125939, -0.216339, 0.172807, -0.333414, 0.044347, -0.082306, 0.112112, -0.421802, 0.247413, -0.390078, -0.390078, 0.015401, -0.237439, -0.138065, -0.17855, 0.006185, -0.18234, -0.027755, 0.106637, 0.106637, 0.106637, 0.127661, 0.284684, 0.042367, 0.11108, 0.11108, 0.11108, 0.11108, 0.11108, 0.11108, 0.098848, 0.098848, 0.098848, 0.106349, 0.106349, 0.104981, 0.104981, 0.36854, 0.36854, 0.114225, 0.114225]"
CCCCCCC1OC23OC1CCC2C(O)CCC3O,"[-0.325863, -0.074172, -0.12594, -0.121991, -0.121806, -0.198522, 0.157187, -0.407232, 0.378591, -0.407232, 0.152991, -0.194845, -0.134881, -0.156694, 0.251726, -0.65888, -0.192933, -0.196448, 0.162237, -0.621008, 0.095501, 0.095501, 0.095501, 0.057088, 0.057088, 0.06273, 0.06273, 0.06777, 0.06777, 0.069309, 0.069309, 0.084743, 0.084743, 0.049821, 0.076618, 0.085894, 0.085894, 0.083788, 0.083788, 0.083, 0.02741, 0.434231, 0.092755, 0.092755, 0.093702, 0.093702, 0.068978, 0.413595]"
CC1CC2(CCC1OCc1ccccc1)OCCO2,"[-0.357924, 0.03594, -0.288775, 0.471706, -0.254943, -0.182948, 0.159118, -0.329981, 0.024739, 0.068074, -0.153728, -0.097761, -0.113849, -0.097761, -0.153728, -0.39511, 0.050388, 0.050388, -0.39511, 0.106285, 0.106285, 0.106285, 0.064011, 0.104529, 0.104529, 0.102344, 0.102344, 0.087023, 0.087023, 0.040458, 0.06571, 0.06571, 0.109493, 0.105413, 0.105295, 0.105413, 0.109493, 0.070905, 0.070905, 0.070905, 0.070905]"
Cc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1,"[-0.386845, 0.197169, -0.150843, -0.064768, -0.13823, 1.187307, -0.632516, -0.632516, -0.478708, 0.553902, -0.247468, -0.247468, 0.392462, -0.422477, -0.422477, -0.422477, -0.064768, -0.150843, 0.129299, 0.129299, 0.129299, 0.132158, 0.126067, 0.084601, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126958, 0.126067, 0.132158]"
C[NH+]1CCN(c2cc(C#N)nc3c2NCCC3)CC1,"[-0.246206, 0.037659, -0.06386, -0.056807, -0.218646, 0.091685, -0.220619, 0.13917, 0.305065, -0.553887, -0.444954, 0.194997, 0.109147, -0.300361, 0.026515, -0.147513, -0.192801, -0.056807, -0.06386, 0.142067, 0.142067, 0.142067, 0.346747, 0.127827, 0.127827, 0.092789, 0.092789, 0.165944, 0.310194, 0.073291, 0.073291, 0.090199, 0.090199, 0.101775, 0.101775, 0.092789, 0.092789, 0.127827, 0.127827]"
Cc1cc(C)c(C(C)CC[NH+]2CC[NH2+]CC2)c(C)c1,"[-0.366326, 0.158328, -0.254015, 0.108775, -0.37135, -0.070715, 0.066346, -0.365519, -0.19321, -0.048571, -0.014881, -0.079106, -0.041085, -0.205217, -0.043059, -0.076698, 0.116239, -0.370718, -0.254805, 0.115404, 0.115658, 0.115283, 0.110395, 0.121306, 0.117168, 0.115991, 0.056088, 0.108264, 0.110675, 0.111101, 0.090649, 0.094703, 0.114635, 0.119042, 0.341182, 0.150941, 0.139853, 0.134504, 0.134501, 0.384677, 0.385167, 0.14079, 0.131152, 0.141968, 0.141682, 0.119008, 0.115589, 0.116735, 0.111477]"
O=S(=O)(c1ccc2ccccc2c1)n1ccc(C2CC2)n1,"[-0.568132, 1.129842, -0.568132, -0.121905, -0.088204, -0.118941, 0.081955, -0.147499, -0.071996, -0.092414, -0.130094, 0.064006, -0.095983, -0.045074, -0.019238, -0.275136, 0.219449, -0.061081, -0.223845, -0.223845, -0.405647, 0.11583, 0.13552, 0.122728, 0.117653, 0.117653, 0.124721, 0.142322, 0.152228, 0.162757, 0.099703, 0.1177, 0.1177, 0.1177, 0.1177]"
O=C(NCC1COc2ccccc2O1)Nc1csc2ccccc12,"[-0.676652, 0.693391, -0.461569, -0.024739, 0.129681, -0.012458, -0.269181, 0.14179, -0.202571, -0.115572, -0.111625, -0.20137, 0.145913, -0.27522, -0.44349, 0.194458, -0.304715, 0.004876, 0.015805, -0.139169, -0.100455, -0.110215, -0.132019, -0.025628, 0.356182, 0.093512, 0.093512, 0.068861, 0.098751, 0.098751, 0.13694, 0.106247, 0.106247, 0.134358, 0.353162, 0.160885, 0.1254, 0.111254, 0.108547, 0.128124]"
O=S(=O)(c1cccs1)N1CCC2N=c3ccccc3=C2C1,"[-0.632942, 1.158982, -0.632942, -0.231893, -0.078103, -0.105564, -0.150374, 0.157969, -0.279109, -0.019871, -0.181975, 0.119042, -0.591553, 0.263866, -0.187017, -0.044949, -0.108568, -0.104588, -0.045355, 0.051001, -0.060162, 0.147873, 0.143707, 0.186641, 0.099575, 0.099575, 0.100381, 0.100381, 0.111577, 0.124938, 0.119091, 0.116626, 0.117541, 0.118099, 0.118099]"
CC(=O)OC12CCCC(CCC(=O)[O-])(CC1)C2=O,"[-0.514464, 0.733461, -0.611219, -0.354461, 0.204478, -0.215475, -0.117976, -0.171328, 0.034299, -0.141506, -0.291953, 0.757934, -0.879263, -0.827189, -0.166352, -0.217388, 0.407794, -0.482165, 0.176023, 0.156866, 0.175245, 0.105984, 0.103211, 0.079956, 0.092761, 0.08809, 0.099828, 0.082181, 0.07622, 0.110186, 0.105792, 0.096351, 0.092777, 0.112844, 0.098459]"
[NH3+]C1CCCc2c1nnc1cc(C(F)(F)F)nn21,"[-0.46607, 0.147836, -0.198605, -0.107955, -0.198225, 0.16923, 0.031375, -0.156415, -0.232641, 0.243608, -0.269684, -0.000486, 0.761837, -0.242737, -0.242737, -0.242737, -0.302993, 0.131433, 0.399, 0.399, 0.399, 0.118702, 0.107256, 0.107256, 0.093637, 0.093637, 0.12621, 0.12621, 0.20606]"
Cn1c(CNc2c3c(nc4nncn24)CCC3)nc2ccccc12,"[-0.227936, -0.021855, 0.296828, -0.062751, -0.311929, 0.334462, -0.160093, 0.307786, -0.577812, 0.452938, -0.481954, -0.314354, 0.101888, -0.128529, -0.19919, -0.105105, -0.138515, -0.547837, 0.144844, -0.167303, -0.118398, -0.104541, -0.185034, 0.073377, 0.127768, 0.121608, 0.140477, 0.12385, 0.127139, 0.303837, 0.17232, 0.109247, 0.109541, 0.079313, 0.077882, 0.09196, 0.090056, 0.124352, 0.105523, 0.109039, 0.127099]"
Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"[-0.746326, 0.28804, -0.234361, -0.136742, 0.037372, -0.070423, 0.037372, -0.136742, -0.234361, 0.28804, -0.746326, -0.234361, -0.136742, 0.037372, -0.136742, -0.234361, 0.28804, -0.746326, -0.234361, -0.136742, -0.136742, -0.234361, 0.353158, 0.353158, 0.123399, 0.10472, 0.07212, 0.10472, 0.123399, 0.353158, 0.353158, 0.123399, 0.10472, 0.10472, 0.123399, 0.353158, 0.353158, 0.123399, 0.10472, 0.10472, 0.123399]"
CSc1nccn1C(=O)c1ccn(C(F)F)n1,"[-0.34636, -0.013923, 0.264608, -0.477319, -0.007748, -0.108177, -0.117701, 0.545252, -0.514235, 0.053369, -0.221778, -0.029361, 0.051224, 0.497109, -0.220744, -0.220744, -0.341204, 0.150092, 0.150092, 0.150092, 0.140423, 0.149244, 0.176549, 0.173328, 0.117908]"
[NH3+]C1CN(c2cccc3occ(C(F)(F)F)c23)C1,"[-0.485896, 0.174942, -0.106532, -0.20314, 0.152776, -0.209295, -0.070431, -0.211717, 0.209532, -0.158308, 0.07501, -0.266008, 0.797998, -0.261499, -0.261499, -0.261499, -0.077516, -0.106532, 0.406636, 0.406636, 0.406636, 0.091132, 0.096996, 0.096996, 0.13495, 0.115785, 0.150147, 0.169709, 0.096996, 0.096996]"
CC(C)(C)OC(=O)N1CCC(F)(F)C(C)(C(=O)[O-])C1,"[-0.431694, 0.453448, -0.431694, -0.431694, -0.355327, 0.69639, -0.671403, -0.227494, 0.000139, -0.315047, 0.54092, -0.252161, -0.252161, -0.098806, -0.352761, 0.699389, -0.81221, -0.810824, -0.039737, 0.125518, 0.125518, 0.125518, 0.125518, 0.125518, 0.125518, 0.125518, 0.125518, 0.125518, 0.085944, 0.085944, 0.131895, 0.131895, 0.122813, 0.122813, 0.122813, 0.079473, 0.079473]"
O=C1N(CCC(=O)OCC)C(=O)[C@H](C(=O)C)c2c1cccc2,"[-0.56438, 0.526035, -0.203624, 0.00027, -0.323092, 0.673641, -0.615723, -0.303972, 0.122604, -0.366445, 0.559403, -0.56535, -0.297432, 0.596005, -0.529594, -0.491327, 0.107699, -0.125871, -0.069222, -0.099614, -0.053836, -0.145123, 0.09763, 0.09763, 0.147943, 0.147943, 0.071337, 0.071337, 0.119148, 0.119148, 0.119148, 0.182775, 0.167085, 0.167085, 0.167085, 0.116389, 0.122716, 0.121767, 0.132779]"
CC1(CO)CC(O)CC2(C)C1C(O)CC13CC4C(CC21)C4(C)C3,"[-0.37721, 0.150058, 0.084574, -0.626808, -0.240339, 0.276972, -0.674821, -0.266117, 0.15384, -0.387717, -0.132825, 0.238676, -0.604572, -0.265108, 0.138042, -0.188935, -0.12086, -0.103687, -0.147171, -0.067566, 0.143904, -0.373885, -0.223995, 0.106106, 0.106106, 0.106106, 0.041122, 0.041122, 0.422657, 0.08065, 0.08065, 0.026383, 0.432252, 0.089702, 0.089702, 0.1096, 0.1096, 0.1096, 0.063156, 0.030082, 0.414855, 0.082856, 0.082856, 0.079319, 0.079319, 0.083624, 0.082031, 0.06968, 0.06968, 0.048037, 0.103987, 0.103987, 0.103987, 0.083367, 0.083367]"
CCN(C(=O)c1cccc(OC)n1)C(c1cccnc1)C(C)C,"[-0.354507, 0.017755, -0.181756, 0.475288, -0.652749, 0.159392, -0.203558, 0.022415, -0.268812, 0.431083, -0.260234, -0.12995, -0.512107, 0.051924, 0.0162, -0.078942, -0.135388, 0.099, -0.424014, 0.064102, 0.080957, -0.36098, -0.370539, 0.115546, 0.115546, 0.115546, 0.084282, 0.084282, 0.143533, 0.126242, 0.153817, 0.114698, 0.114698, 0.114698, 0.074707, 0.123727, 0.128631, 0.091242, 0.093242, 0.060775, 0.110035, 0.110035, 0.110035, 0.110035, 0.110035, 0.110035]"
Cc1nn(-c2ccccn2)c(C)c1N1CC[NH+](Cc2ccoc2)CC1,"[-0.376215, 0.197143, -0.498653, 0.055593, 0.310063, -0.205801, -0.011728, -0.149754, 0.118815, -0.460141, 0.121479, -0.385144, -0.058093, -0.189439, -0.055872, -0.065712, 0.000861, -0.078977, -0.017137, -0.259628, 0.023299, -0.139871, -0.025932, -0.065712, -0.055872, 0.132161, 0.132161, 0.132161, 0.156141, 0.129865, 0.13357, 0.10609, 0.137021, 0.137021, 0.137021, 0.091803, 0.091803, 0.127402, 0.127402, 0.327657, 0.139224, 0.139224, 0.172172, 0.131772, 0.152345, 0.127402, 0.127402, 0.091803, 0.091803]"
[NH3+]C(C(=O)[O-])c1ccccc1SC(F)(F)F,"[-0.448157, 0.001975, 0.678481, -0.76361, -0.784505, 0.020264, -0.120765, -0.067534, -0.077919, -0.11976, 0.031927, -0.16254, 0.718393, -0.228536, -0.228536, -0.228536, 0.390078, 0.390078, 0.390078, 0.118132, 0.122862, 0.117998, 0.125255, 0.124874]"
O=C1O[C@H]2[C@@H](C1=C)C[C@]1(C)[C@@](C)([C@H]1CC[C@@H](O)C)C2,"[-0.640387, 0.607105, -0.328436, 0.189757, -0.061678, -0.036623, -0.252795, -0.189348, 0.101802, -0.363261, 0.110122, -0.365955, -0.135544, -0.119161, -0.207821, 0.313169, -0.683435, -0.416731, -0.236991, 0.063814, 0.092008, 0.157929, 0.157929, 0.086992, 0.086992, 0.109424, 0.109424, 0.109424, 0.109294, 0.109294, 0.109294, 0.084844, 0.072124, 0.072124, 0.082098, 0.082098, 0.036877, 0.431835, 0.117723, 0.117723, 0.117723, 0.099612, 0.099612]"
Cc1cccc(N2CC[NH+](C(C)(C)C[NH3+])CC2)c1C,"[-0.364978, 0.10505, -0.186166, -0.09561, -0.207531, 0.110771, -0.219496, -0.05429, -0.067179, -0.07106, 0.293618, -0.449688, -0.449688, -0.065667, -0.432648, -0.067179, -0.05429, 0.02028, -0.357671, 0.117273, 0.117273, 0.117273, 0.10747, 0.105368, 0.115906, 0.094115, 0.094115, 0.129002, 0.129002, 0.326789, 0.148854, 0.148854, 0.148854, 0.148854, 0.148854, 0.148854, 0.136929, 0.136929, 0.401717, 0.401717, 0.401717, 0.129002, 0.129002, 0.094115, 0.094115, 0.113822, 0.113822, 0.113822]"
COC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,"[-0.128049, -0.245788, 0.585633, -0.549317, -0.143036, -0.018734, 0.102691, -0.355471, 0.517291, -0.626239, -0.040709, -0.107337, -0.009332, -0.034942, -0.114661, -0.114696, -0.074824, -0.199291, 0.21706, -0.273065, 0.638428, -0.5521, -0.165431, 0.116941, 0.116941, 0.116941, 0.165532, 0.395793, 0.102639, 0.121818, 0.114833, 0.113569, 0.145282, 0.181629]"
C[NH+](C)CC1CCc2nc3c(cc2C1=O)C(=O)C(C[NH+](C)C)CC3,"[-0.248925, 0.083533, -0.248925, -0.071326, -0.132544, -0.148457, -0.211073, 0.315499, -0.472522, 0.315499, -0.148085, 0.007852, -0.148085, 0.485033, -0.524755, 0.485033, -0.524755, -0.132544, -0.071326, 0.083533, -0.248925, -0.248925, -0.148457, -0.211073, 0.147705, 0.147705, 0.147705, 0.319279, 0.147705, 0.147705, 0.147705, 0.115881, 0.115881, 0.139364, 0.103361, 0.103361, 0.120263, 0.120263, 0.116946, 0.139364, 0.115881, 0.115881, 0.319279, 0.147705, 0.147705, 0.147705, 0.147705, 0.147705, 0.147705, 0.103361, 0.103361, 0.120263, 0.120263]"
CSc1nc(Cl)cc(SC2CC[NH2+]CC2)n1,"[-0.347978, -0.037794, 0.374647, -0.476081, 0.358153, -0.105262, -0.312482, 0.284502, -0.098584, 0.039758, -0.191395, 0.003295, -0.200212, 0.003295, -0.191395, -0.425103, 0.150568, 0.150568, 0.150568, 0.184553, 0.087264, 0.106569, 0.106569, 0.106157, 0.106157, 0.374106, 0.374106, 0.106157, 0.106157, 0.106569, 0.106569]"
N#Cc1c(-c2ccccn2)nc2cccc(Br)n12,"[-0.537166, 0.287612, -0.011596, 0.144573, 0.191348, -0.146992, -0.029645, -0.13708, 0.099527, -0.358149, -0.500783, 0.334902, -0.195304, -0.016795, -0.188844, 0.171217, -0.018696, -0.030047, 0.121222, 0.124289, 0.130549, 0.094786, 0.165359, 0.138215, 0.167498]"
CCOc1ccc(O)c(C2(CC)COC(C)C[NH2+]2)c1,"[-0.36858, 0.125474, -0.296993, 0.238786, -0.210609, -0.215483, 0.271161, -0.51268, -0.084084, 0.199843, -0.163061, -0.317562, -0.022152, -0.343289, 0.217553, -0.396658, -0.073431, -0.255047, -0.24991, 0.116829, 0.116829, 0.116829, 0.061255, 0.061255, 0.129893, 0.146136, 0.45088, 0.096694, 0.096694, 0.108648, 0.108648, 0.108648, 0.093364, 0.093364, 0.054477, 0.12572, 0.12572, 0.12572, 0.126362, 0.126362, 0.361697, 0.361697, 0.142998]"
[NH3+]CC1(C[NH+]2CCOC3CCCCC23)CCOCC1,"[-0.425472, -0.028724, 0.113056, -0.140432, -0.018024, -0.097053, 0.050687, -0.343593, 0.165342, -0.184794, -0.121353, -0.116241, -0.185387, 0.044634, -0.248826, 0.070956, -0.351468, 0.070956, -0.248826, 0.39157, 0.39157, 0.39157, 0.116926, 0.116926, 0.142663, 0.142663, 0.28563, 0.137088, 0.137088, 0.080023, 0.080023, 0.053944, 0.090036, 0.090036, 0.07405, 0.07405, 0.078021, 0.078021, 0.096779, 0.096779, 0.121676, 0.113339, 0.113339, 0.068518, 0.068518, 0.068518, 0.068518, 0.113339, 0.113339]"
CC(C(=O)[O-])N(C(=O)OC(C)(C)C)c1ccncc1,"[-0.37521, 0.041302, 0.668946, -0.791601, -0.815559, -0.240037, 0.703443, -0.637393, -0.349867, 0.456008, -0.433077, -0.433077, -0.433077, 0.246122, -0.225309, 0.117582, -0.465839, 0.117582, -0.225309, 0.120631, 0.120631, 0.120631, 0.093615, 0.127706, 0.127706, 0.127706, 0.127706, 0.127706, 0.127706, 0.127706, 0.127706, 0.127706, 0.135074, 0.099681, 0.099681, 0.135074]"
Nc1ncccc1CNc1c(F)cccc1Cl,"[-0.686548, 0.424151, -0.548131, 0.11715, -0.206104, -0.065564, -0.086343, -0.001207, -0.407517, 0.047468, 0.212532, -0.139409, -0.233274, -0.074845, -0.179694, 0.069279, -0.112174, 0.354699, 0.369751, 0.087119, 0.11934, 0.120236, 0.070677, 0.078185, 0.271922, 0.146314, 0.120361, 0.131626]"
C=CCn1c(C)nnc1SCC(=O)[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3,"[-0.330934, -0.064623, -0.021796, -0.073933, 0.356622, -0.430075, -0.434719, -0.384115, 0.212824, -0.016239, -0.282256, 0.513843, -0.511759, -0.169127, 0.029857, -0.192541, 0.042948, -0.192753, 0.042948, -0.192541, -0.192541, 0.029857, -0.192541, 0.143085, 0.143085, 0.116085, 0.116482, 0.116482, 0.156886, 0.156886, 0.156886, 0.145245, 0.145245, 0.10404, 0.054868, 0.075881, 0.075881, 0.047508, 0.070693, 0.070693, 0.047508, 0.075881, 0.075881, 0.075881, 0.075881, 0.054868, 0.075881, 0.075881]"
COc1ccc(-n2nc(C(C)=O)c(C)c3c(=N)c(C#N)c(N)nc2-3)cc1,"[-0.131652, -0.239599, 0.271825, -0.211358, -0.132057, 0.082421, 0.115261, -0.225916, 0.01478, 0.541084, -0.48945, -0.51182, 0.174643, -0.376613, -0.100214, 0.336472, -0.721568, -0.332017, 0.379173, -0.6202, 0.479972, -0.612597, -0.554073, 0.309271, -0.132057, -0.211358, 0.108511, 0.108511, 0.108511, 0.139732, 0.144537, 0.171722, 0.171722, 0.171722, 0.137959, 0.137959, 0.137959, 0.311407, 0.381564, 0.381564, 0.144537, 0.139732]"
O=[n+]1c2c(n(O)nc1CC)ccc(OCC[NH+](C)C)c2,"[-0.435089, 0.266005, 0.101948, 0.053395, 0.380864, -0.364216, -0.236355, 0.257275, -0.161946, -0.311162, -0.082893, -0.154404, 0.320416, -0.207398, 0.016427, -0.080868, 0.090606, -0.248806, -0.253126, -0.256719, 0.483157, 0.126524, 0.126745, 0.108492, 0.121966, 0.108243, 0.170052, 0.184011, 0.109665, 0.115439, 0.131265, 0.125168, 0.336923, 0.143479, 0.14435, 0.147588, 0.150722, 0.142854, 0.149711, 0.179691]"
CC(C#N)c1ncc(-c2ccccc2Br)o1,"[-0.339841, -0.056676, 0.353248, -0.513118, 0.376187, -0.462237, -0.078098, 0.168535, -0.017834, -0.107132, -0.096661, -0.069663, -0.139296, 0.078189, -0.119353, -0.217957, 0.130878, 0.130878, 0.130878, 0.18232, 0.163333, 0.127101, 0.11996, 0.121844, 0.134515]"
Cc1[nH]n(C2=[NH+]C(=O)CC(C(F)(F)F)=N2)c(=O)c1CCO,"[-0.415281, 0.309182, -0.291564, -0.061948, 0.550499, -0.428559, 0.674008, -0.515914, -0.409551, 0.235236, 0.712105, -0.224785, -0.224785, -0.224785, -0.36292, 0.494554, -0.486115, -0.187165, -0.158385, 0.133442, -0.640773, 0.162732, 0.162732, 0.162732, 0.364939, 0.40265, 0.252422, 0.252422, 0.101476, 0.101476, 0.060443, 0.060443, 0.439036]"
CN(C)c1ccc(Br)nc1Br,"[-0.229089, -0.148291, -0.229089, 0.100133, -0.085394, -0.165338, 0.26544, -0.128205, -0.408315, 0.200808, -0.114454, 0.105102, 0.105102, 0.105102, 0.105102, 0.105102, 0.105102, 0.155036, 0.156149]"
CC([NH3+])c1cnc(N(CC(F)(F)F)C(C)C)s1,"[-0.39508, 0.231573, -0.487882, -0.120096, -0.000772, -0.45098, 0.288456, -0.131161, -0.268297, 0.772979, -0.256466, -0.256466, -0.256466, 0.229573, -0.386668, -0.386668, -0.03204, 0.130934, 0.130934, 0.130934, 0.103447, 0.398181, 0.398181, 0.398181, 0.124398, 0.170636, 0.170636, 0.065885, 0.114019, 0.114019, 0.114019, 0.114019, 0.114019, 0.114019]"
CC(=O)c1c(N)cc(C(F)(F)F)cc1C(F)(F)F,"[-0.491627, 0.550471, -0.559202, -0.170717, 0.319173, -0.647135, -0.198708, -0.088504, 0.763104, -0.253113, -0.253113, -0.253113, -0.156401, -0.111976, 0.765882, -0.24907, -0.24907, -0.24907, 0.165656, 0.165656, 0.165656, 0.369785, 0.369785, 0.156878, 0.138774]"
P([O-])([O-])(=O)/C=C/[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](F)[C@@H]1O,"[1.361381, -1.02641, -1.02641, -1.031626, -0.382315, -0.139669, 0.169749, -0.330317, 0.220886, -0.133714, 0.272314, -0.500708, 0.272022, -0.534255, 0.441602, -0.621829, -0.054456, -0.423976, 0.152076, 0.102312, -0.194607, 0.139279, -0.549401, 0.128404, 0.105644, 0.063578, 0.081114, 0.081667, 0.354794, 0.354794, 0.115636, 0.074239, 0.063188, 0.395017]"
CCOC(=O)C1CCC([NH3+])C(NC(=O)OC(C)(C)C)C1,"[-0.367117, 0.127971, -0.297854, 0.627759, -0.619632, -0.120595, -0.138858, -0.186348, 0.139408, -0.460037, 0.123375, -0.504642, 0.739213, -0.647319, -0.376687, 0.454603, -0.433393, -0.433393, -0.433393, -0.194197, 0.119391, 0.119391, 0.119391, 0.069263, 0.069263, 0.108237, 0.09295, 0.09295, 0.102842, 0.102842, 0.092565, 0.376372, 0.376372, 0.376372, 0.077374, 0.364004, 0.126405, 0.126405, 0.126405, 0.126405, 0.126405, 0.126405, 0.126405, 0.126405, 0.126405, 0.101957, 0.101957]"
O=C1O[C@](Oc2c(OC)cccc2)(C)Oc2c1cccc2,"[-0.589917, 0.64671, -0.381665, 0.668986, -0.352629, 0.150065, 0.166569, -0.223481, -0.12354, -0.21283, -0.089404, -0.113334, -0.189374, -0.509479, -0.336391, 0.292713, -0.217347, -0.038885, -0.127816, -0.02632, -0.207876, 0.101071, 0.101071, 0.101071, 0.134039, 0.110287, 0.110287, 0.125999, 0.169295, 0.169295, 0.169295, 0.122021, 0.123335, 0.124222, 0.153956]"
Cc1ccc(C2NC(=O)N(C)C3=C2C(=O)OC3)cc1,"[-0.375202, 0.156915, -0.16077, -0.133623, 0.024995, 0.17457, -0.456731, 0.652998, -0.698257, -0.100867, -0.217244, 0.193566, -0.28474, 0.59742, -0.637422, -0.337822, -0.022324, -0.142201, -0.160162, 0.118611, 0.11848, 0.119089, 0.113756, 0.105929, 0.079528, 0.381992, 0.123885, 0.13119, 0.127766, 0.143531, 0.143345, 0.106768, 0.113029]"
S1C(N)=NNC(=O)c2nnc3n(ncc3C([O-])=O)c21,"[-0.040605, 0.387269, -0.626844, -0.386512, -0.228894, 0.505926, -0.673649, -0.01497, -0.154077, -0.20883, 0.237082, 0.142485, -0.321667, 0.067844, -0.212801, 0.729927, -0.822139, -0.815247, 0.115735, 0.38941, 0.398768, 0.372003, 0.159787]"
Cc1cn(C)nc1C(=O)N(CC[NH+](C)C)c1nc2ccccc2s1,"[-0.350079, 0.052732, -0.150082, 0.258162, -0.25938, -0.418001, -0.060069, 0.533902, -0.567841, -0.200995, -0.047482, -0.083015, 0.074452, -0.257845, -0.257845, 0.263494, -0.379961, 0.180847, -0.165161, -0.092186, -0.09359, -0.123103, -0.016075, 0.03439, 0.124581, 0.124581, 0.124581, 0.171728, 0.135283, 0.135283, 0.135283, 0.131689, 0.131689, 0.136988, 0.136988, 0.226005, 0.150007, 0.150007, 0.150007, 0.150007, 0.150007, 0.150007, 0.141498, 0.116545, 0.118695, 0.133279]"
COC(=O)C(C)n1c(C(C)=O)nc2ccc(F)c(F)c12,"[-0.134559, -0.222944, 0.58144, -0.596063, 0.008219, -0.373295, -0.036467, 0.168081, 0.504363, -0.468082, -0.495328, -0.468292, 0.160784, -0.13081, -0.20402, 0.184547, -0.130893, 0.095472, -0.104347, -0.000881, 0.118455, 0.118455, 0.118455, 0.139796, 0.128882, 0.128882, 0.128882, 0.15906, 0.15906, 0.15906, 0.141347, 0.162738]"
O=C(N1[N][C](c2c(O)cccc2)C[C@H]1c1c(O)cccc1)NO,"[-0.648652, 0.579214, -0.105699, -0.335081, 0.24628, -0.116011, 0.314656, -0.50484, -0.255677, -0.050252, -0.145421, -0.097308, -0.249481, 0.111703, -0.078591, 0.295192, -0.550955, -0.251614, -0.079563, -0.144551, -0.117671, -0.285085, -0.454307, 0.458054, 0.140753, 0.107763, 0.110622, 0.108381, 0.123851, 0.123851, 0.073109, 0.461976, 0.140321, 0.109161, 0.107212, 0.110288, 0.312596, 0.435775]"
S(c1ncnc2n(C3OC(CO)C(=O)C3=O)cnc12)C,"[-0.004995, 0.187586, -0.432837, 0.273553, -0.473904, 0.280144, -0.107747, 0.167932, -0.328993, 0.055386, 0.090687, -0.628241, 0.351513, -0.386987, 0.322678, -0.349771, 0.174722, -0.453848, 0.030658, -0.350792, 0.101528, 0.132087, 0.124059, 0.077568, 0.093435, 0.446376, 0.156365, 0.169968, 0.14138, 0.140488]"
Cc1nc2n(C)c3ccccc3n2c1C(=O)CN1CCOCC1,"[-0.394704, 0.277672, -0.608885, 0.379733, -0.07506, -0.200807, 0.083643, -0.17402, -0.101037, -0.106858, -0.168835, 0.1028, -0.070916, -0.131325, 0.431592, -0.527832, -0.155703, -0.216936, -0.081498, 0.045406, -0.353551, 0.046462, -0.084997, 0.139335, 0.139335, 0.139335, 0.126678, 0.126678, 0.126678, 0.131284, 0.112643, 0.112745, 0.129825, 0.105776, 0.105776, 0.078408, 0.078408, 0.068985, 0.068985, 0.068985, 0.068985, 0.078408, 0.078408]"
CC(C)c1nncn1C(Cc1ccccc1)C(=O)[O-],"[-0.350712, 0.047963, -0.350712, 0.268776, -0.409898, -0.410929, 0.131342, -0.064712, -0.015625, -0.209536, 0.09927, -0.152382, -0.086676, -0.104861, -0.086676, -0.152382, 0.684802, -0.810071, -0.765788, 0.1116, 0.1116, 0.1116, 0.064084, 0.1116, 0.1116, 0.1116, 0.149454, 0.098792, 0.108649, 0.108649, 0.111656, 0.105748, 0.104768, 0.105748, 0.111656]"
COc1ccnc(NS(=O)(=O)c2sccc2OC)c1,"[-0.133558, -0.219668, 0.335284, -0.324568, 0.147263, -0.524884, 0.45178, -0.565821, 1.272436, -0.634127, -0.634127, -0.387165, 0.157174, -0.116347, -0.230745, 0.293253, -0.195921, -0.1324, -0.382345, 0.11161, 0.11161, 0.11161, 0.146131, 0.102032, 0.360299, 0.19648, 0.175194, 0.117341, 0.117341, 0.117341, 0.157496]"
O=C(N(C=C)CC)[C@]1(c2cc3c(cc2)OCCO3)[C@H](C[NH3+])C1,"[-0.619156, 0.488476, -0.135623, 0.062816, -0.415702, 0.027902, -0.353232, -0.037169, 0.059161, -0.243183, 0.152309, 0.140231, -0.183551, -0.154372, -0.272802, 0.01789, 0.017154, -0.267311, -0.061207, 0.042441, -0.445862, -0.283023, 0.1026, 0.156955, 0.150685, 0.082325, 0.081856, 0.121275, 0.108082, 0.10169, 0.143197, 0.137713, 0.116687, 0.085549, 0.106323, 0.085153, 0.105085, 0.113267, 0.090976, 0.095728, 0.4055, 0.401247, 0.391208, 0.137157, 0.143554]"
O=C1OCCC1C(=O)c1ccc(Br)cn1,"[-0.602546, 0.635317, -0.295956, 0.078858, -0.165976, -0.233933, 0.466763, -0.479648, 0.117659, -0.124203, -0.069866, 0.071781, -0.103068, 0.0668, -0.377549, 0.085278, 0.085278, 0.104026, 0.104026, 0.205725, 0.156084, 0.152563, 0.122589]"
O=C(Oc1cc(C23C(C)[NH+](C)C(C2)CCC3)ccc1)C,"[-0.601382, 0.73045, -0.308624, 0.266026, -0.255931, 0.080239, 0.06478, 0.103787, -0.393304, 0.01365, -0.25094, 0.126855, -0.248757, -0.188451, -0.11347, -0.176394, -0.170844, -0.064975, -0.214351, -0.513352, 0.139531, 0.094353, 0.130654, 0.126892, 0.139945, 0.33563, 0.140645, 0.145057, 0.14108, 0.092882, 0.120952, 0.113697, 0.094779, 0.098104, 0.07011, 0.082587, 0.08629, 0.082274, 0.112069, 0.112874, 0.140645, 0.179364, 0.17495, 0.159626]"
s1c2nc(C)cc(=O)n2c2c1C(=O)N(Cc1ccccc1)C2=O,"[0.185048, 0.295813, -0.489562, 0.406979, -0.418722, -0.408987, 0.566373, -0.613682, -0.088401, 0.051792, -0.173656, 0.543471, -0.477135, -0.243132, -0.043584, 0.069569, -0.147142, -0.093055, -0.105605, -0.093055, -0.147142, 0.507008, -0.46963, 0.147275, 0.147275, 0.147275, 0.181835, 0.109502, 0.109502, 0.107917, 0.109584, 0.108773, 0.109584, 0.107917]"
N#Cc1cc(C2CCC2)[nH]c(=O)c1Br,"[-0.444851, 0.316534, 0.088723, -0.272477, 0.281913, -0.048658, -0.152583, -0.130371, -0.152583, -0.324301, 0.541698, -0.692132, -0.105301, -0.049017, 0.169501, 0.096815, 0.085052, 0.085052, 0.076787, 0.076787, 0.085052, 0.085052, 0.383311]"
COc1ccc(S(=O)(=O)N2CCC23CCC3)c2ccccc12,"[-0.138076, -0.187797, 0.261304, -0.248113, -0.023092, -0.207565, 1.169207, -0.659434, -0.659434, -0.403804, 0.007772, -0.224617, 0.288412, -0.224617, -0.1238, -0.224617, 0.094945, -0.151566, -0.069603, -0.093951, -0.120193, -0.039698, 0.113561, 0.113561, 0.113561, 0.153308, 0.129876, 0.081956, 0.081956, 0.097668, 0.097668, 0.097668, 0.097668, 0.072308, 0.072308, 0.097668, 0.097668, 0.114722, 0.114282, 0.116479, 0.114448]"
C=C[C@@]1(C)C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"[-0.324432, -0.082552, 0.139643, -0.38797, -0.095189, -0.029548, -0.024261, -0.179122, -0.016434, -0.218183, 0.06021, 0.173458, -0.578014, 0.029584, -0.190323, 0.137961, -0.460471, 0.212773, -0.169869, -0.070103, -0.090795, -0.138999, -0.005958, 0.137985, 0.137985, 0.100196, 0.118282, 0.118282, 0.118282, 0.128445, 0.128445, 0.321873, 0.096558, 0.096558, 0.098908, 0.098908, 0.081493, 0.096159, 0.096159, 0.103941, 0.085965, 0.44488, 0.138465, 0.094933, 0.118599, 0.112953, 0.115377, 0.11896]"
O1[C@@H](OC)[C@H]2C(=C[C@H](O)[C@H]3C(=C)[C@@H](C)C[C@@H](O)[C@]23C)[C@H]1OC,"[-0.396357, 0.324932, -0.30976, -0.125189, -0.147135, -0.020855, -0.212781, 0.263286, -0.6462, -0.122084, 0.105584, -0.410706, 0.041353, -0.356154, -0.220913, 0.203477, -0.613713, 0.089959, -0.383153, 0.322641, -0.33659, -0.128172, 0.044562, 0.11389, 0.093009, 0.097477, 0.096079, 0.137592, 0.039892, 0.434352, 0.081526, 0.141434, 0.135791, 0.064297, 0.102995, 0.109291, 0.107552, 0.091764, 0.096154, 0.036475, 0.361724, 0.117673, 0.112418, 0.112309, 0.057092, 0.11213, 0.087305, 0.093747]"
CCOC(=O)c1sc(Br)cc1N,"[-0.364669, 0.127164, -0.302523, 0.601905, -0.64477, -0.334206, 0.032971, 0.047072, -0.03903, -0.274169, 0.35571, -0.598967, 0.117616, 0.117616, 0.117616, 0.065544, 0.065544, 0.181508, 0.364034, 0.364034]"
[O-]C(=O)C(=C)[C@H]1C[C@]2(O)[C@](O)(C)CC[C@H]2[C@@H](C)CC1,"[-0.825366, 0.705545, -0.831484, -0.009199, -0.399492, 0.026036, -0.23843, 0.243611, -0.568676, 0.322254, -0.649463, -0.429152, -0.22828, -0.142544, -0.073162, 0.068541, -0.36309, -0.148711, -0.137927, 0.142915, 0.142158, 0.056569, 0.0821, 0.084762, 0.378871, 0.44901, 0.120977, 0.123059, 0.11658, 0.089905, 0.091351, 0.07412, 0.069461, 0.062561, 0.038258, 0.10013, 0.101778, 0.102871, 0.061097, 0.064829, 0.067998, 0.057629]"
Cc1ccc(C)c(S(=O)(=O)C2(C(N)=O)CCCC2)c1,"[-0.377057, 0.160331, -0.107062, -0.149881, 0.173893, -0.383822, -0.16305, 1.061432, -0.640064, -0.640064, -0.119476, 0.61948, -0.678282, -0.674957, -0.161837, -0.11777, -0.11777, -0.161837, -0.137911, 0.125649, 0.125649, 0.125649, 0.126648, 0.129026, 0.128179, 0.128179, 0.128179, 0.387643, 0.387643, 0.100842, 0.100842, 0.072842, 0.072842, 0.072842, 0.072842, 0.100842, 0.100842, 0.128531]"
CC(C)(C)Oc1ccc(C#N)c(S(C)(=O)=O)c1F,"[-0.437881, 0.44355, -0.437881, -0.437881, -0.277156, 0.213768, -0.192439, -0.068563, 0.022796, 0.310261, -0.510685, -0.228404, 1.239444, -0.563713, -0.670934, -0.670934, 0.193342, -0.112298, 0.131504, 0.131504, 0.131504, 0.131504, 0.131504, 0.131504, 0.131504, 0.131504, 0.131504, 0.166773, 0.157557, 0.225915, 0.225915, 0.225915]"
CC(=O)N1CC(C2CC2)c2[nH]c(Br)cc21,"[-0.483897, 0.590011, -0.701843, -0.146132, -0.04239, -0.03257, -0.030201, -0.241478, -0.241478, 0.066846, -0.281183, 0.155459, -0.113859, -0.350688, 0.067088, 0.154693, 0.154693, 0.154693, 0.091143, 0.091143, 0.082294, 0.082338, 0.112247, 0.112247, 0.112247, 0.112247, 0.370233, 0.156095]"
Nc1ccc(C(C(=O)[O-])c2ccccc2)cc1Cl,"[-0.706939, 0.230834, -0.209748, -0.142929, 0.077357, -0.181038, 0.710467, -0.771369, -0.856182, 0.101255, -0.159452, -0.099816, -0.116313, -0.099816, -0.159452, -0.208694, 0.033717, -0.136559, 0.34989, 0.34989, 0.129705, 0.11442, 0.08775, 0.111733, 0.104573, 0.101988, 0.104573, 0.111733, 0.128422]"
CC(C)N(C(=O)Oc1ccc(F)c(F)c1C(=O)[O-])C(C)C,"[-0.391493, 0.231408, -0.391493, -0.264068, 0.676905, -0.682117, -0.304686, 0.244337, -0.184786, -0.190613, 0.168579, -0.137754, 0.164489, -0.12341, -0.248729, 0.738248, -0.790809, -0.795864, 0.231408, -0.391493, -0.391493, 0.117744, 0.117744, 0.117744, 0.053107, 0.117744, 0.117744, 0.117744, 0.151325, 0.162966, 0.053107, 0.117744, 0.117744, 0.117744, 0.117744, 0.117744, 0.117744]"
COC(=O)CNC(=O)c1nc(C)oc1C(F)(F)F,"[-0.130581, -0.258613, 0.630288, -0.566508, -0.13474, -0.351067, 0.541733, -0.638532, 0.029628, -0.453997, 0.504908, -0.462608, -0.1648, -0.030097, 0.760999, -0.245498, -0.239694, -0.243404, 0.115734, 0.115734, 0.115734, 0.139631, 0.139631, 0.311264, 0.171619, 0.171619, 0.171619]"
Fc1c(=O)[nH]c(=O)n([C@H]2ON(C(C)(C)C)[C@@H](c3ccccc3)C2)c1,"[-0.118493, 0.043514, 0.516493, -0.634001, -0.447591, 0.663017, -0.658125, -0.193476, 0.287692, -0.245722, -0.106392, 0.320555, -0.408471, -0.408471, -0.408471, 0.066448, 0.058786, -0.145827, -0.092494, -0.111473, -0.092494, -0.145827, -0.266422, -0.017414, 0.408041, 0.09723, 0.118363, 0.118363, 0.118363, 0.118363, 0.118363, 0.118363, 0.118363, 0.118363, 0.118363, 0.06175, 0.097108, 0.105857, 0.105875, 0.105857, 0.097108, 0.126357, 0.126357, 0.147853]"
CN(C)C(=O)c1c(NS(C)(=O)=O)cncc1OC1CC1,"[-0.221942, -0.035352, -0.234462, 0.50318, -0.663457, -0.229927, 0.238105, -0.531183, 1.335467, -0.577843, -0.644216, -0.632259, -0.041443, -0.351029, -0.074989, 0.225339, -0.229646, 0.16019, -0.269135, -0.259628, 0.117403, 0.116043, 0.115524, 0.118831, 0.109336, 0.120287, 0.346775, 0.230528, 0.222372, 0.225158, 0.103037, 0.110042, 0.081926, 0.129016, 0.131415, 0.134444, 0.122094]"
O=C1Nc2cccc(Br)c2C1C1CC[NH2+]CC1,"[-0.633857, 0.584395, -0.417961, 0.208293, -0.209299, -0.056646, -0.187338, 0.082165, -0.109484, -0.066273, -0.165205, 0.03369, -0.201543, 0.005496, -0.189708, 0.005496, -0.201543, 0.400698, 0.140725, 0.120187, 0.127221, 0.1263, 0.066447, 0.097133, 0.097133, 0.104388, 0.104388, 0.365829, 0.365829, 0.104388, 0.104388, 0.097133, 0.097133]"
O=C1N(CCCC)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.664553, 0.672091, -0.238183, -0.007321, -0.158241, -0.068425, -0.323579, 0.482052, -0.548168, 0.090439, 0.035358, -0.136728, -0.087947, -0.101711, -0.087947, -0.136728, 0.035358, -0.136728, -0.087947, -0.101711, -0.087947, -0.136728, -0.486698, 0.093911, 0.093911, 0.08201, 0.08201, 0.068235, 0.068235, 0.098495, 0.098495, 0.098495, 0.114501, 0.109351, 0.108119, 0.109351, 0.114501, 0.114501, 0.109351, 0.108119, 0.109351, 0.114501, 0.38655]"
Cn1c(C(=O)[O-])nc(Br)c1CC1CC1,"[-0.220685, 0.048036, 0.121505, 0.652184, -0.815271, -0.769085, -0.542677, 0.098456, -0.085078, 0.076634, -0.192827, 0.005908, -0.243838, -0.243838, 0.125577, 0.125577, 0.125577, 0.106858, 0.106858, 0.08021, 0.109979, 0.109979, 0.109979, 0.109979]"
O=C([O-])c1c(-c2cncs2)cnnc1Br,"[-0.777863, 0.69109, -0.764032, -0.090953, 0.086746, -0.0538, 0.018711, -0.376977, 0.0295, 0.091616, 0.031301, -0.21547, -0.257655, 0.203312, -0.0676, 0.135063, 0.177248, 0.139763]"
Cn1cc(-c2ccnc(C=Cc3ccccc3Br)n2)cn1,"[-0.266746, 0.248626, -0.102492, -0.110046, 0.296067, -0.246678, 0.160463, -0.471731, 0.430008, -0.205754, -0.067895, 0.057743, -0.124248, -0.097559, -0.08162, -0.143276, 0.06476, -0.128363, -0.476039, -0.005006, -0.420895, 0.130027, 0.131354, 0.147767, 0.178646, 0.155856, 0.101746, 0.128825, 0.100724, 0.121834, 0.114378, 0.118642, 0.130371, 0.130513]"
CCOc1ccc(C2=C(C)C(O)=NS2(=O)=O)cc1,"[-0.368574, 0.118412, -0.274196, 0.274926, -0.221954, -0.09843, 0.046446, -0.165477, 0.049724, -0.35027, 0.528546, -0.450088, -0.687088, 1.210417, -0.604689, -0.604689, -0.09843, -0.221954, 0.117872, 0.117872, 0.117872, 0.067578, 0.067578, 0.135611, 0.123797, 0.139617, 0.139617, 0.139617, 0.490928, 0.123797, 0.135611]"
COc1c(Cl)c(C)c(Cl)c(C)c1C([NH3+])CO,"[-0.134371, -0.231243, 0.149723, -0.023632, -0.068414, 0.076706, -0.36696, 0.018047, -0.097327, 0.088125, -0.381962, -0.126427, 0.136821, -0.464031, 0.061184, -0.616537, 0.105899, 0.105899, 0.105899, 0.128211, 0.128211, 0.128211, 0.131449, 0.131449, 0.131449, 0.09721, 0.394355, 0.394355, 0.394355, 0.079374, 0.079374, 0.4446]"
N#CC1(c2ccccc2C(F)(F)F)CCC(=O)CC1,"[-0.51264, 0.305998, 0.072839, 0.058055, -0.135586, -0.065673, -0.088696, -0.087423, -0.185315, 0.765596, -0.25055, -0.25055, -0.25055, -0.161226, -0.270973, 0.575281, -0.60323, -0.270973, -0.161226, 0.131127, 0.122688, 0.121657, 0.129303, 0.112906, 0.112906, 0.140111, 0.140111, 0.140111, 0.140111, 0.112906, 0.112906]"
CN1N=C(c2ccc(Br)cc2)CC1=O,"[-0.239045, 0.043258, -0.34758, 0.214475, 0.011029, -0.092925, -0.140664, 0.120386, -0.140542, -0.140664, -0.092925, -0.372535, 0.542637, -0.648152, 0.125939, 0.125939, 0.125939, 0.120992, 0.136782, 0.136782, 0.120992, 0.194942, 0.194942]"
CC(c1ccccc1C(F)(F)F)n1nccc1N,"[-0.394572, 0.120237, 0.05341, -0.122377, -0.067123, -0.091849, -0.088983, -0.18337, 0.764562, -0.254056, -0.254056, -0.254056, 0.023613, -0.479067, 0.017151, -0.39274, 0.349138, -0.692196, 0.135592, 0.135592, 0.135592, 0.07161, 0.095549, 0.118719, 0.118607, 0.123986, 0.127405, 0.164218, 0.359731, 0.359731]"
CC12CCCCN1c1ccccc1CC2(C#N)C#N,"[-0.430773, 0.234527, -0.21251, -0.109635, -0.153619, -0.028999, -0.238576, 0.134833, -0.203028, -0.088776, -0.141078, -0.129651, 0.000785, -0.211605, 0.024579, 0.311693, -0.443955, 0.311693, -0.443955, 0.134625, 0.134625, 0.134625, 0.097475, 0.097475, 0.079473, 0.079473, 0.082891, 0.082891, 0.086605, 0.086605, 0.126064, 0.109137, 0.106206, 0.115923, 0.131979, 0.131979]"
CC1CC2CCCCC2N1C(=O)Cn1nnc2ccccc2c1=O,"[-0.386206, 0.190765, -0.225192, -0.001204, -0.163745, -0.125825, -0.11851, -0.194225, 0.098946, -0.222879, 0.529609, -0.658417, -0.194579, 0.007392, -0.046177, -0.274548, 0.186013, -0.138956, -0.049118, -0.073062, -0.069181, -0.104494, 0.481453, -0.588726, 0.114581, 0.114581, 0.114581, 0.049007, 0.098035, 0.098035, 0.062977, 0.07842, 0.07842, 0.069612, 0.069612, 0.072451, 0.072451, 0.087169, 0.087169, 0.056319, 0.148981, 0.148981, 0.138641, 0.129698, 0.12873, 0.122416]"
O=C1c2ccccc2C(=O)C1(c1ccccc1)[NH+]1CCOCC1,"[-0.414203, 0.385865, -0.048607, -0.066387, -0.051445, -0.051445, -0.066387, -0.048607, 0.385865, -0.414203, -0.044331, 0.013385, -0.121426, -0.079745, -0.0727, -0.079745, -0.121426, -0.014774, -0.092874, 0.038682, -0.337258, 0.038682, -0.092874, 0.13757, 0.133024, 0.133024, 0.13757, 0.119133, 0.116334, 0.113149, 0.116334, 0.119133, 0.33814, 0.128454, 0.128454, 0.094683, 0.094683, 0.094683, 0.094683, 0.128454, 0.128454]"
Cn1nc(CNC(=O)c2nc3ncccn3n2)c(Cl)c1Cl,"[-0.258654, 0.202384, -0.403653, 0.120758, -0.003589, -0.362405, 0.520548, -0.648624, 0.233863, -0.527307, 0.428372, -0.441535, 0.178681, -0.203235, 0.062827, 0.142835, -0.385958, -0.074065, -0.049068, 0.07196, -0.038553, 0.150474, 0.132423, 0.131871, 0.09898, 0.104716, 0.337708, 0.12386, 0.172432, 0.181952]"
CCCCC(=O)c1cc(Br)c[nH]c1=O,"[-0.327682, -0.071681, -0.111076, -0.260279, 0.51951, -0.578338, -0.220198, -0.029861, 0.003741, -0.111035, 0.096322, -0.277154, 0.542266, -0.667139, 0.096826, 0.096826, 0.096826, 0.064611, 0.064611, 0.067231, 0.067231, 0.120233, 0.120233, 0.139996, 0.168319, 0.38966]"
O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O,"[-0.527147, 0.466232, -0.05699, -0.06949, -0.143485, 0.133302, -0.126915, -0.143485, -0.06949, -0.227681, -0.114404, -0.218667, 0.279257, -0.154241, 0.02373, -0.200765, -0.196314, 0.493904, -0.579368, 0.130565, 0.143452, 0.143452, 0.130565, 0.125101, 0.101031, 0.101031, 0.125835, 0.125835, 0.145565, 0.159589]"
FC(F)(Br)C(F)(F)Br,"[-0.152332, 0.411046, -0.152332, -0.106276, 0.411046, -0.152332, -0.152332, -0.106486]"
O=C(NCC(C)C)/C=C/C=C/CC1Oc2c(cc3c(c2)OCO3)CC1,"[-0.756879, 0.591201, -0.413895, -0.008678, 0.103831, -0.36484, -0.366854, -0.281504, 0.002043, -0.137909, -0.040641, -0.204247, 0.221999, -0.314732, 0.211842, -0.034471, -0.240667, 0.129553, 0.174447, -0.327355, -0.282611, 0.233127, -0.291837, -0.142216, -0.203007, 0.342906, 0.068587, 0.068685, 0.055102, 0.104592, 0.107264, 0.106418, 0.109142, 0.103207, 0.107582, 0.139505, 0.105867, 0.120857, 0.103697, 0.104321, 0.097081, 0.046581, 0.146575, 0.163282, 0.085826, 0.081373, 0.084286, 0.092916, 0.095459, 0.103192]"
Cc1nc(NCC2CC2)nc2c1COCC21CC[NH2+]C1,"[-0.410301, 0.350281, -0.56387, 0.538487, -0.426015, 0.022257, -0.026523, -0.240498, -0.240498, -0.494284, 0.221295, -0.177292, 0.05357, -0.320646, 0.007374, 0.037794, -0.195578, 0.00513, -0.192356, -0.057023, 0.139234, 0.139234, 0.139234, 0.336943, 0.059938, 0.059938, 0.089288, 0.112922, 0.112922, 0.112922, 0.112922, 0.076414, 0.076414, 0.082531, 0.082531, 0.103084, 0.103084, 0.105414, 0.105414, 0.355204, 0.355204, 0.123952, 0.123952]"
S=C1S/C(=C\OCC)C(=O)N1c1ccc(OCC)cc1,"[-0.472927, 0.211104, 0.054176, -0.243528, 0.163664, -0.155525, 0.099732, -0.364377, 0.529383, -0.577037, -0.152743, 0.136315, -0.13323, -0.214673, 0.271617, -0.279692, 0.119897, -0.368191, -0.214673, -0.13323, 0.148309, 0.087358, 0.087358, 0.119596, 0.119596, 0.119596, 0.139268, 0.138093, 0.067591, 0.067591, 0.117407, 0.117407, 0.117407, 0.138093, 0.139268]"
OC1C(O)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12,"[-0.607445, 0.12678, 0.12678, -0.607445, 0.17171, 0.033886, -0.133783, -0.097309, -0.106026, -0.097309, -0.133783, -0.391603, 0.17171, 0.033886, -0.133783, -0.097309, -0.106026, -0.097309, -0.133783, -0.01659, -0.122521, -0.099465, -0.099465, -0.122521, -0.01659, 0.441941, 0.066747, 0.066747, 0.441941, 0.110785, 0.109384, 0.106188, 0.109384, 0.110785, 0.110785, 0.109384, 0.106188, 0.109384, 0.110785, 0.113875, 0.108564, 0.108564, 0.113875]"
CCC([NH3+])(CC)Cn1cc(Cl)cc(Cl)c1=O,"[-0.322191, -0.173095, 0.268895, -0.509584, -0.173095, -0.322191, -0.143274, -0.007583, -0.047414, 0.081211, -0.109605, -0.136934, 0.00222, -0.084028, 0.432845, -0.635966, 0.108452, 0.108452, 0.108452, 0.099897, 0.099897, 0.402222, 0.402222, 0.402222, 0.099897, 0.099897, 0.108452, 0.108452, 0.108452, 0.135872, 0.135872, 0.166562, 0.184512]"
O=C1COCc2c(I)cccc21,"[-0.547852, 0.458927, -0.076261, -0.296022, 0.014967, 0.040795, 0.006246, -0.079802, -0.08164, -0.079036, -0.071586, -0.08165, 0.118195, 0.118195, 0.089186, 0.089186, 0.13362, 0.126233, 0.118298]"
Cc1csc(Cc2c(CC(=O)[O-])nc3ccccn23)n1,"[-0.389849, 0.283549, -0.304698, 0.044115, 0.213474, -0.230579, 0.023231, 0.186779, -0.324122, 0.746236, -0.795264, -0.84668, -0.639502, 0.305921, -0.201121, -0.067463, -0.162956, 0.018059, -0.008735, -0.463048, 0.129841, 0.129841, 0.129841, 0.187494, 0.134056, 0.134056, 0.127116, 0.127116, 0.146356, 0.120091, 0.135079, 0.111763]"
Cn1c(C(=O)[O-])c(Br)c(=O)n(C)c1=O,"[-0.220733, -0.064409, 0.081609, 0.672241, -0.752537, -0.751284, -0.18481, -0.056941, 0.517247, -0.625647, -0.15814, -0.204942, 0.596498, -0.638558, 0.135101, 0.135101, 0.135101, 0.128367, 0.128367, 0.128367]"
O=C1O[C@H]2[C@@H](C1=C)C[C@H]1C(=C)C[C@H](OC(=O)C)C[C@]1(C)C2,"[-0.630129, 0.602695, -0.330395, 0.187891, -0.064955, -0.040351, -0.248457, -0.165104, -0.071056, 0.1503, -0.410358, -0.25534, 0.22585, -0.349468, 0.740593, -0.685197, -0.522089, -0.264246, 0.18044, -0.389376, -0.241121, 0.070829, 0.099732, 0.152968, 0.166874, 0.081252, 0.088053, 0.07852, 0.141624, 0.141178, 0.102498, 0.109943, 0.063415, 0.181868, 0.168768, 0.189835, 0.101773, 0.100546, 0.121726, 0.106194, 0.111269, 0.102672, 0.098336]"
O=C1NCCC2c3cc(OCc4ccccc4)ccc3NC12,"[-0.726455, 0.542417, -0.404173, 0.041751, -0.176629, -0.030365, 0.004772, -0.248552, 0.238328, -0.290707, 0.03221, 0.059682, -0.149336, -0.094603, -0.106839, -0.094603, -0.149336, -0.244834, -0.174672, 0.15464, -0.483987, 0.022784, 0.357773, 0.071404, 0.071404, 0.092809, 0.092809, 0.083476, 0.136642, 0.07738, 0.07738, 0.113294, 0.107957, 0.107811, 0.107957, 0.113294, 0.12802, 0.12633, 0.324923, 0.087847]"
Cc1ccc(C(C)(C)CC(C)[NH+]2CCCC(C(=O)[O-])C2)o1,"[-0.409244, 0.267337, -0.293503, -0.264596, 0.159084, 0.180201, -0.381815, -0.381815, -0.255412, 0.156461, -0.398129, -0.01305, -0.045843, -0.139668, -0.132512, -0.145084, 0.714299, -0.809689, -0.840444, -0.058847, -0.215867, 0.134652, 0.134652, 0.134652, 0.151766, 0.148582, 0.115836, 0.115836, 0.115836, 0.115836, 0.115836, 0.115836, 0.100498, 0.100498, 0.089307, 0.132324, 0.132324, 0.132324, 0.327639, 0.111938, 0.111938, 0.094646, 0.094646, 0.082964, 0.082964, 0.09159, 0.111608, 0.111608]"
O=c1[nH]ncc(N2CCCC2)c1-c1ccc2c(c1)OCO2,"[-0.737254, 0.49818, -0.208472, -0.210072, -0.067479, 0.162755, -0.056296, -0.027398, -0.136243, -0.136243, -0.027398, -0.229349, 0.091467, -0.155949, -0.197648, 0.156606, 0.168702, -0.256564, -0.28072, 0.223992, -0.281718, 0.360651, 0.11588, 0.075353, 0.075353, 0.083577, 0.083577, 0.083577, 0.083577, 0.075353, 0.075353, 0.117885, 0.146899, 0.151229, 0.089419, 0.089419]"
O=C([O-])c1c(Cl)c(F)nc(I)c1Cl,"[-0.767987, 0.694552, -0.769662, -0.068845, -0.024818, -0.033165, 0.410322, -0.144038, -0.412757, 0.165869, -0.052153, 0.049786, -0.047105]"
O=c1oc2ccccc2n1Cc1cccnc1Cl,"[-0.635009, 0.654152, -0.272407, 0.17399, -0.188896, -0.098993, -0.103241, -0.151931, 0.063415, -0.188477, -0.03719, -0.021607, -0.062379, -0.141651, 0.124475, -0.423636, 0.250327, -0.097845, 0.155068, 0.11602, 0.116247, 0.134591, 0.12367, 0.12367, 0.144745, 0.13673, 0.106161]"
CC1OCCN(C(=O)c2ncoc2-c2ccc(F)cc2)C1C,"[-0.396618, 0.197835, -0.359836, 0.054107, -0.068134, -0.168916, 0.503523, -0.651675, -0.030139, -0.450042, 0.235012, -0.161395, 0.136822, -0.001534, -0.080237, -0.224844, 0.307222, -0.166731, -0.224844, -0.080237, 0.107011, -0.384259, 0.124185, 0.124185, 0.124185, 0.041138, 0.071579, 0.071579, 0.101661, 0.101661, 0.162602, 0.113269, 0.156479, 0.156479, 0.113269, 0.076186, 0.123151, 0.123151, 0.123151]"
[O-][N+](=O)OCCCOC[C@@]1(C)Oc2c(c(C)c(O)c(C)c2C)CC1,"[-0.41101, 0.728571, -0.388618, -0.203961, 0.038423, -0.184198, 0.064202, -0.269771, -0.03341, 0.317893, -0.421438, -0.296882, 0.125397, -0.081984, -0.0129, -0.339638, 0.159306, -0.552697, -0.037296, -0.354353, -0.008759, -0.346686, -0.128037, -0.215101, 0.097175, 0.09697, 0.099736, 0.100359, 0.057615, 0.056763, 0.059463, 0.064672, 0.124744, 0.127109, 0.122561, 0.112524, 0.111323, 0.114476, 0.432938, 0.119573, 0.125276, 0.124226, 0.114491, 0.114213, 0.112912, 0.091898, 0.080378, 0.091552, 0.100002]"
[NH+](=CN1CCC(C(c2ccccc2)c2ccccc2)CC1)C(C)C,"[-0.307667, 0.2052, -0.038728, -0.029298, -0.184429, 0.003062, -0.090693, 0.08622, -0.151271, -0.090075, -0.119569, -0.093129, -0.161999, 0.08232, -0.157272, -0.096177, -0.117461, -0.092255, -0.15244, -0.179998, -0.035457, 0.251174, -0.395502, -0.393718, 0.33795, 0.163088, 0.099213, 0.087816, 0.088602, 0.097819, 0.05965, 0.073569, 0.107819, 0.104207, 0.10476, 0.104495, 0.109575, 0.109939, 0.106198, 0.105543, 0.105095, 0.110782, 0.094473, 0.089258, 0.093293, 0.116047, 0.07217, 0.114432, 0.121976, 0.121849, 0.122643, 0.115218, 0.121684]"
[O-]C(=O)c1c(=O)cc([C@@H](OC(=O)CC(C)C)c2ccccc2)[nH]c1O,"[-0.711629, 0.705768, -0.630956, -0.46839, 0.501147, -0.70817, -0.388093, 0.236403, 0.089789, -0.285164, 0.668917, -0.61289, -0.333567, 0.150593, -0.364359, -0.370441, 0.035567, -0.140454, -0.091549, -0.101839, -0.091196, -0.130446, -0.383116, 0.574317, -0.683312, 0.144969, 0.104986, 0.130985, 0.134638, 0.045129, 0.108209, 0.107241, 0.10533, 0.102562, 0.110436, 0.11167, 0.123665, 0.106907, 0.106034, 0.108407, 0.117427, 0.348026, 0.41645]"
COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)o1,"[-0.12502, -0.252047, 0.552886, -0.632516, 0.000853, -0.124953, -0.308254, 0.428227, -0.565812, 1.214068, -0.608344, -0.608344, -0.131073, -0.072555, -0.08736, -0.052589, -0.08736, -0.072555, -0.205252, 0.112424, 0.112424, 0.112424, 0.170044, 0.180156, 0.403461, 0.133179, 0.128613, 0.12348, 0.128613, 0.133179]"
c1ccc(SCC2Cn3c(nnc3-c3cccnc3)S2)nc1,"[-0.167773, -0.022169, -0.184417, 0.221382, -0.107559, -0.186004, 0.038729, -0.041759, -0.071111, 0.23935, -0.383556, -0.385788, 0.256053, -0.024507, -0.063241, -0.1312, 0.11111, -0.406702, 0.086614, -0.065058, -0.399589, 0.100796, 0.127057, 0.123302, 0.142009, 0.123264, 0.123264, 0.117712, 0.128636, 0.128636, 0.140098, 0.137359, 0.097726, 0.099752, 0.097581]"
O=c1ccc2c(o1)c1ccc(=O)oc1c1ccc(=O)oc21,"[-0.610461, 0.637203, -0.291277, 0.033845, -0.152841, 0.28012, -0.234787, -0.152841, 0.033845, -0.291277, 0.637203, -0.610461, -0.234787, 0.28012, -0.152841, 0.033845, -0.291277, 0.637203, -0.610461, -0.234787, 0.28012, 0.183362, 0.154837, 0.154837, 0.183362, 0.154837, 0.183362]"
Cc1ccc(C)n1-c1ncccc1OC12CCC[NH+](CC1)C2,"[-0.386763, 0.176843, -0.311451, -0.310541, 0.186605, -0.390838, -0.143108, 0.239438, -0.41779, 0.075455, -0.109666, -0.158724, 0.162247, -0.257029, 0.29269, -0.233655, -0.137916, -0.048801, 0.05367, -0.040746, -0.238093, -0.155951, 0.127064, 0.127064, 0.127064, 0.142238, 0.142238, 0.127064, 0.127064, 0.127064, 0.095411, 0.137772, 0.142781, 0.106587, 0.106587, 0.098628, 0.098628, 0.112396, 0.112396, 0.342452, 0.117846, 0.117846, 0.116223, 0.116223, 0.142742, 0.142742]"
NC(=O)c1nc(-c2sc3cc(Cl)ccc3c2Cl)oc1N,"[-0.692661, 0.605957, -0.741593, -0.170575, -0.43355, 0.354974, -0.137618, 0.053352, 0.042688, -0.201726, 0.165602, -0.138816, -0.163854, -0.089421, -0.010212, 0.064599, -0.061543, -0.245925, 0.457647, -0.634784, 0.38081, 0.38081, 0.162236, 0.139889, 0.119548, 0.397085, 0.397085]"
[NH3+][C@@H](Cn1ccccc1=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.468976, 0.109024, -0.116191, -0.047428, 0.039327, -0.200724, 0.010836, -0.283666, 0.494738, -0.677714, 0.095604, -0.222042, 0.046648, -0.195806, 0.052083, -0.195446, 0.049246, -0.192893, -0.218572, -0.227536, 0.381103, 0.381103, 0.381103, 0.095848, 0.125697, 0.125697, 0.139653, 0.134104, 0.126003, 0.1486, 0.087127, 0.087127, 0.049588, 0.073174, 0.073174, 0.049588, 0.073174, 0.073174, 0.049588, 0.073174, 0.073174, 0.087127, 0.087127, 0.087127, 0.087127]"
CC(C[NH+]1CCOCC1)Nc1ccc(C(=O)[O-])o1,"[-0.406053, 0.196048, -0.110041, 0.005005, -0.092158, 0.042849, -0.354246, 0.042849, -0.092158, -0.457691, 0.390772, -0.356333, -0.164305, -0.004735, 0.650689, -0.82914, -0.831447, -0.233253, 0.124908, 0.124908, 0.124908, 0.088458, 0.124196, 0.124196, 0.33548, 0.138962, 0.138962, 0.083756, 0.083756, 0.083756, 0.083756, 0.138962, 0.138962, 0.346608, 0.166298, 0.152519]"
CCOC(Cn1ncc(-c2ccc(F)cc2)c1N)OCC,"[-0.364962, 0.126144, -0.371262, 0.323316, -0.152459, 0.075435, -0.447185, -0.039399, -0.188793, 0.081004, -0.113439, -0.232937, 0.285141, -0.174332, -0.232937, -0.113439, 0.283484, -0.684717, -0.371262, 0.126144, -0.364962, 0.114958, 0.114958, 0.114958, 0.052166, 0.052166, 0.038353, 0.121661, 0.121661, 0.131776, 0.115466, 0.14542, 0.14542, 0.115466, 0.358894, 0.358894, 0.052166, 0.052166, 0.114958, 0.114958, 0.114958]"
CCCC(C)([NH2+]CCOC)c1nc(C)c(C)s1,"[-0.32209, -0.067046, -0.229809, 0.261735, -0.417777, -0.271306, -0.032824, 0.034868, -0.293587, -0.132282, 0.083841, -0.408824, 0.205268, -0.380873, 0.015991, -0.351542, 0.024824, 0.102654, 0.102654, 0.102654, 0.069891, 0.069891, 0.109668, 0.109668, 0.141829, 0.141829, 0.141829, 0.364033, 0.364033, 0.111997, 0.111997, 0.07794, 0.07794, 0.09493, 0.09493, 0.09493, 0.130097, 0.130097, 0.130097, 0.135282, 0.135282, 0.135282]"
COc1ccc(-c2nnc(CCC#N)o2)cc1OC,"[-0.138361, -0.17396, 0.168875, -0.21763, -0.107874, -0.030815, 0.36792, -0.37769, -0.375209, 0.415056, -0.220099, -0.166234, 0.396158, -0.556215, -0.220791, -0.211063, 0.157108, -0.225622, -0.128897, 0.104784, 0.104784, 0.104784, 0.143457, 0.12673, 0.150431, 0.150431, 0.155513, 0.155513, 0.134563, 0.104784, 0.104784, 0.104784]"
O=C(C1CC1C1CC1)N1CCCC2(C1)OCCO2,"[-0.691237, 0.524354, -0.191316, -0.241173, -0.0217, -0.011359, -0.243478, -0.243478, -0.123352, -0.025801, -0.132998, -0.249794, 0.447522, -0.158898, -0.387172, 0.045179, 0.045179, -0.387172, 0.124074, 0.122606, 0.122606, 0.082576, 0.079693, 0.110296, 0.110296, 0.110296, 0.110296, 0.078288, 0.078288, 0.092864, 0.092864, 0.108183, 0.108183, 0.10471, 0.10471, 0.076466, 0.076466, 0.076466, 0.076466]"
ClC(=C)Cn1c2c(nccc2)n(-c2cc3c(cc2)OCO3)c1=O,"[-0.122992, 0.176137, -0.389967, -0.068389, -0.199356, 0.052132, 0.266731, -0.425616, 0.085363, -0.15578, -0.106276, -0.225015, 0.189583, -0.273575, 0.174546, 0.154696, -0.181781, -0.187136, -0.276173, 0.22602, -0.273077, 0.57944, -0.619993, 0.174755, 0.174755, 0.130168, 0.130168, 0.094296, 0.130833, 0.145977, 0.16402, 0.149842, 0.124563, 0.090551, 0.090551]"
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]"
[NH3+]C(c1cc(F)c(F)cc1C(=O)[O-])C(F)(F)F,"[-0.466634, -0.052845, 0.05257, -0.249066, 0.196541, -0.131025, 0.187992, -0.130327, -0.206601, -0.075696, 0.684628, -0.733515, -0.791346, 0.732521, -0.237834, -0.237834, -0.237834, 0.398272, 0.398272, 0.398272, 0.168349, 0.165777, 0.167365]"
COc1cccc2c(=O)c(CCC(=O)[O-])c(C)[nH]c12,"[-0.128549, -0.211503, 0.168221, -0.223741, -0.085799, -0.132341, -0.109871, 0.390868, -0.671682, -0.175884, -0.105845, -0.287376, 0.75298, -0.820899, -0.877484, 0.288991, -0.407733, -0.314939, 0.111999, 0.106726, 0.106726, 0.106726, 0.135744, 0.115708, 0.103406, 0.075247, 0.075247, 0.111806, 0.111806, 0.144225, 0.144225, 0.144225, 0.358771]"
C[NH+]1CCc2nc3c(c(N)c2C1)CCN3c1ccccc1,"[-0.243281, 0.033799, -0.032165, -0.209692, 0.215097, -0.524383, 0.301399, -0.175873, 0.261696, -0.657529, -0.176447, -0.056222, -0.143027, -0.010095, -0.143944, 0.189679, -0.214709, -0.085394, -0.141882, -0.08512, -0.208473, 0.139435, 0.142648, 0.146097, 0.34408, 0.121535, 0.114948, 0.116177, 0.111343, 0.369495, 0.355248, 0.13949, 0.119055, 0.096428, 0.09421, 0.078491, 0.078612, 0.117636, 0.107341, 0.101605, 0.107881, 0.104812]"
Cc1csc(CN2C(=O)c3ccccc3C2(O)c2ccccc2)n1,"[-0.38679, 0.296202, -0.295183, 0.066577, 0.196705, -0.064219, -0.274424, 0.515373, -0.611315, -0.08845, -0.075625, -0.095946, -0.066116, -0.109935, -0.0109, 0.368104, -0.610215, -0.022997, -0.120053, -0.092095, -0.098444, -0.089117, -0.125886, -0.501152, 0.128519, 0.132064, 0.127411, 0.184328, 0.114948, 0.141501, 0.119257, 0.118705, 0.117433, 0.123832, 0.440275, 0.102264, 0.112328, 0.109472, 0.107633, 0.115931]"
O=C1C(=C(C)C)C[C@]2(O)[C@](O)(C)CC[C@H]2C(C)=C1,"[-0.635702, 0.541183, -0.143238, 0.172816, -0.369053, -0.38375, -0.231437, 0.235554, -0.557554, 0.32327, -0.660535, -0.431031, -0.22133, -0.134711, -0.101882, 0.20816, -0.384596, -0.359138, 0.121103, 0.121937, 0.118448, 0.121231, 0.116619, 0.122402, 0.103272, 0.100375, 0.415472, 0.454618, 0.11961, 0.128292, 0.126644, 0.091508, 0.09371, 0.080461, 0.07806, 0.094931, 0.127173, 0.127717, 0.126614, 0.142776]"
CN1C2=CC(N3CC[NH+](C)CC3)=NNC2=Nc2ccccc21,"[-0.227975, -0.018187, 0.143504, -0.370297, 0.313032, -0.192376, -0.051883, -0.064318, 0.041195, -0.250855, -0.064318, -0.051883, -0.420392, -0.172309, 0.323642, -0.605426, 0.170985, -0.187153, -0.113552, -0.116378, -0.194702, 0.080981, 0.129173, 0.129173, 0.129173, 0.163154, 0.094325, 0.094325, 0.130512, 0.130512, 0.344991, 0.143744, 0.143744, 0.143744, 0.130512, 0.130512, 0.094325, 0.094325, 0.351116, 0.115942, 0.108154, 0.107704, 0.119507]"
CCCS(=O)(=O)NC(CC)c1cc(F)ccc1F,"[-0.32065, -0.046611, -0.333719, 1.260003, -0.669123, -0.669123, -0.590901, 0.161676, -0.136135, -0.320928, -0.029722, -0.241789, 0.282025, -0.168868, -0.202584, -0.189391, 0.226684, -0.158043, 0.108557, 0.108557, 0.108557, 0.077174, 0.077174, 0.163102, 0.163102, 0.362463, 0.050119, 0.081753, 0.081753, 0.103811, 0.103811, 0.103811, 0.151048, 0.151742, 0.150662]"
[NH3+]C(C(=O)[O-])c1ccccc1I,"[-0.433424, 0.027352, 0.659779, -0.784711, -0.787713, 0.013114, -0.059642, -0.104698, -0.075781, -0.104698, -0.059642, -0.070214, 0.38191, 0.38191, 0.38191, 0.143681, 0.127954, 0.121428, 0.120056, 0.121428]"
CC(C[NH3+])c1cc2ccc(Br)cc2s1,"[-0.372548, 0.020437, 0.018277, -0.437758, 0.029585, -0.241651, 0.063881, -0.11094, -0.157137, 0.11468, -0.146337, -0.189944, 0.026361, -0.015251, 0.118835, 0.118835, 0.118835, 0.100408, 0.096953, 0.096953, 0.397145, 0.397145, 0.397145, 0.149196, 0.12632, 0.128664, 0.151914]"
CC(C)(C)OC(=O)Nc1nn2cccnc2c1C(=O)[O-],"[-0.436901, 0.456618, -0.438991, -0.424965, -0.37059, 0.776812, -0.651439, -0.457367, 0.387554, -0.49195, 0.164197, 0.054742, -0.21977, 0.144648, -0.44193, 0.297911, -0.370537, 0.730751, -0.834197, -0.787273, 0.128129, 0.132314, 0.123455, 0.128747, 0.124461, 0.133112, 0.126224, 0.124518, 0.124721, 0.33147, 0.166756, 0.154783, 0.113988]"
[NH3+]C(c1nnc(C#CC(=O)[O-])o1)c1cccc(F)c1O,"[-0.457531, 0.097702, 0.331299, -0.272166, -0.323017, 0.431122, -0.139, -0.095014, 0.762899, -0.770224, -0.769865, -0.201436, -0.060879, -0.14513, -0.089546, -0.204634, 0.165026, -0.142985, 0.163269, -0.485903, 0.394584, 0.394584, 0.394584, 0.166005, 0.108167, 0.120654, 0.154898, 0.472537]"
O=C1CC(c2nc(-c3ccc4ccccc4c3)c[nH]2)CN1,"[-0.741703, 0.611502, -0.299164, -0.049, 0.305899, -0.583464, 0.108389, 0.050791, -0.12701, -0.139551, 0.059644, -0.14939, -0.108334, -0.101471, -0.15022, 0.068733, -0.1974, -0.090996, -0.261088, 0.004773, -0.404066, 0.139232, 0.139232, 0.099425, 0.096946, 0.112235, 0.1127, 0.107465, 0.107465, 0.110566, 0.118458, 0.142431, 0.363954, 0.079419, 0.079419, 0.384182]"
O=c1n(Cn2nnc3ccccc23)nc(C(F)(F)F)c2cccn12,"[-0.577279, 0.568441, -0.014503, 0.019063, 0.061945, -0.127622, -0.330494, 0.12369, -0.137894, -0.104385, -0.072186, -0.169758, 0.077555, -0.225086, -0.054449, 0.757626, -0.241266, -0.241266, -0.241266, 0.086672, -0.198035, -0.138357, -0.034616, -0.08109, 0.154585, 0.154585, 0.135406, 0.119374, 0.118818, 0.139832, 0.164215, 0.153626, 0.154118]"
CCOC(=O)N1CCC(O)(c2cccc(Cl)n2)CC1,"[-0.362101, 0.133526, -0.314718, 0.684839, -0.715716, -0.224065, 0.001754, -0.239113, 0.298997, -0.62571, 0.190184, -0.187216, 0.000982, -0.211834, 0.314175, -0.149333, -0.43528, -0.239113, 0.001754, 0.117513, 0.117513, 0.117513, 0.065756, 0.065756, 0.081403, 0.081403, 0.107615, 0.107615, 0.41819, 0.137223, 0.125538, 0.156917, 0.107615, 0.107615, 0.081403, 0.081403]"
CC(=O)N1CCc2cc(Br)c(C(=O)C(C)(C)C)cc21,"[-0.484308, 0.617603, -0.686714, -0.161663, -0.009403, -0.175657, 0.061032, -0.176967, 0.064927, -0.107907, -0.058076, 0.442502, -0.516821, 0.15816, -0.374993, -0.374993, -0.374993, -0.20128, 0.147635, 0.164971, 0.164971, 0.164971, 0.086943, 0.086943, 0.111533, 0.111533, 0.14789, 0.116393, 0.116393, 0.116393, 0.116393, 0.116393, 0.116393, 0.116393, 0.116393, 0.116393, 0.124626]"
COc1ccc([C@@H]2N=C(C)N(C3CC3)C2=[NH2+])cc1Br,"[-0.129716, -0.221965, 0.22482, -0.214373, -0.111186, 0.045992, 0.018941, -0.541523, 0.450817, -0.444167, -0.161464, 0.081565, -0.247141, -0.247141, 0.429072, -0.541451, -0.170993, 0.00654, -0.113865, 0.111539, 0.111539, 0.111539, 0.142697, 0.132973, 0.167724, 0.16696, 0.16696, 0.16696, 0.110137, 0.135808, 0.135808, 0.135808, 0.135808, 0.408153, 0.408153, 0.13867]"
CC(C)(c1ccccc1)c1ccc(OCCC[NH3+])cc1,"[-0.380712, 0.155745, -0.380712, 0.055563, -0.151797, -0.101114, -0.11862, -0.101114, -0.151797, 0.022079, -0.120656, -0.231725, 0.254165, -0.288993, 0.077812, -0.203307, 0.052511, -0.458305, -0.231725, -0.120656, 0.112718, 0.112718, 0.112718, 0.112718, 0.112718, 0.112718, 0.106298, 0.105764, 0.105148, 0.105764, 0.106298, 0.110087, 0.126964, 0.069934, 0.069934, 0.100683, 0.100683, 0.095581, 0.095581, 0.403758, 0.403758, 0.403758, 0.126964, 0.110087]"
Cn1c[nH+]cc1-c1cn(Cc2ccccc2)cc1N,"[-0.234018, 0.068231, 0.089668, -0.187088, -0.090162, 0.097858, -0.169567, -0.121057, 0.059651, -0.066383, 0.073578, -0.153434, -0.092862, -0.10572, -0.095795, -0.143912, -0.272016, 0.189425, -0.718257, 0.136752, 0.136752, 0.136752, 0.195345, 0.394861, 0.172504, 0.128194, 0.099358, 0.099358, 0.111592, 0.108247, 0.107182, 0.108247, 0.111592, 0.148202, 0.338462, 0.338462]"
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]"
COC(=O)CS(=O)(=O)Nc1c(N)ccc(C)c1C,"[-0.128507, -0.247035, 0.69331, -0.596539, -0.512496, 1.279372, -0.663974, -0.654283, -0.539114, 0.041112, 0.209969, -0.707653, -0.231129, -0.153245, 0.063505, -0.364994, 0.042424, -0.360082, 0.115589, 0.115589, 0.115589, 0.237699, 0.237699, 0.378778, 0.345237, 0.345237, 0.126347, 0.11149, 0.113973, 0.113973, 0.113973, 0.119396, 0.119396, 0.119396]"
CCN1c2c(c(C)nn2-c2ccccc2)CC(C(=O)[O-])C1C,"[-0.358797, 0.033055, -0.225087, 0.185829, -0.182815, 0.22587, -0.373899, -0.552943, 0.022404, 0.156528, -0.164469, -0.081351, -0.097414, -0.081351, -0.164469, -0.124627, -0.164357, 0.708129, -0.840157, -0.819228, 0.159026, -0.385177, 0.109709, 0.109709, 0.109709, 0.067428, 0.067428, 0.129303, 0.129303, 0.129303, 0.131176, 0.113202, 0.107751, 0.113202, 0.131176, 0.082351, 0.082351, 0.097976, 0.052979, 0.120413, 0.120413, 0.120413]"
CCc1nc2nc(S(=O)(=O)CC)sc2cc1Br,"[-0.310843, -0.152201, 0.260444, -0.439339, 0.329082, -0.367311, 0.009513, 1.143737, -0.639841, -0.639841, -0.260431, -0.291893, 0.140198, -0.037168, -0.100443, 0.019603, -0.070791, 0.106305, 0.106305, 0.106305, 0.094504, 0.094504, 0.172267, 0.172267, 0.125445, 0.125445, 0.125445, 0.178734]"
CCN(CC)C1=NC2(c3ccccc3)CCC(=O)N2C(N)=N1,"[-0.353035, 0.033912, -0.183145, 0.033912, -0.353035, 0.510417, -0.696432, 0.357541, 0.009669, -0.128935, -0.09801, -0.111331, -0.09801, -0.128935, -0.188746, -0.272474, 0.604273, -0.6029, -0.335053, 0.621084, -0.651371, -0.670965, 0.108264, 0.108264, 0.108264, 0.066474, 0.066474, 0.066474, 0.066474, 0.108264, 0.108264, 0.108264, 0.10475, 0.106518, 0.105885, 0.106518, 0.10475, 0.102956, 0.102956, 0.142651, 0.142651, 0.383227, 0.383227]"
O=c1[nH]ccn(-c2ccc(Br)cc2)c1=O,"[-0.657948, 0.453342, -0.285938, -0.029762, -0.106523, -0.056492, 0.156214, -0.138716, -0.125622, 0.111138, -0.13675, -0.125622, -0.138716, 0.392152, -0.609892, 0.404098, 0.161386, 0.158444, 0.147396, 0.140208, 0.140208, 0.147396]"
Cc1nn(-c2ccc(Br)cc2)c(Cl)c1C#N,"[-0.396061, 0.281278, -0.387562, 0.10335, 0.132444, -0.13911, -0.118949, 0.113481, -0.133477, -0.118949, -0.13911, 0.153787, -0.008624, -0.199008, 0.363426, -0.519141, 0.146826, 0.146826, 0.146826, 0.143061, 0.142813, 0.142813, 0.143061]"
Cn1c(=O)c(N)c(N)n(-c2ccc(Cl)cc2)c1=O,"[-0.196485, -0.174081, 0.451901, -0.66985, -0.121533, -0.685092, 0.361404, -0.626403, -0.254305, 0.174377, -0.13951, -0.149889, 0.155386, -0.143773, -0.149889, -0.13951, 0.611331, -0.653098, 0.120172, 0.120172, 0.120172, 0.322846, 0.322846, 0.380398, 0.380398, 0.147348, 0.143659, 0.143659, 0.147348]"
Cc1c(Cl)ccc(C([NH3+])C2CC[NH+](C)CC2)c1F,"[-0.355892, -0.005604, 0.109722, -0.112738, -0.172597, -0.111905, -0.097099, 0.132072, -0.452136, -0.036184, -0.182853, -0.032854, 0.033593, -0.249415, -0.039946, -0.192691, 0.203717, -0.138606, 0.129241, 0.128266, 0.128982, 0.136396, 0.148761, 0.107055, 0.38605, 0.401067, 0.388832, 0.090447, 0.097576, 0.104956, 0.11712, 0.114147, 0.337613, 0.146689, 0.141723, 0.139854, 0.111852, 0.116383, 0.10975, 0.11866]"
P([O-])(=O)(C([NH3+])Cc1ccccc1)C([NH3+])CC(C)C,"[0.989091, -0.808064, -0.812682, -0.061747, -0.405845, -0.216959, 0.089584, -0.155329, -0.090502, -0.110012, -0.090502, -0.155329, -0.067286, -0.407523, -0.216996, 0.127817, -0.368092, -0.368092, 0.095082, 0.37384, 0.37384, 0.37384, 0.11563, 0.11563, 0.105156, 0.112281, 0.111901, 0.112281, 0.105156, 0.096404, 0.375993, 0.375993, 0.375993, 0.10331, 0.10331, 0.043599, 0.109871, 0.109871, 0.109871, 0.109871, 0.109871, 0.109871]"
COCc1cc(C)nc2sc(-c3nnc(C)o3)c(-n3cccc3)c12,"[-0.132065, -0.278801, 0.020068, 0.127349, -0.251716, 0.367085, -0.415818, -0.46519, 0.180441, 0.064406, -0.146466, 0.370156, -0.345942, -0.388458, 0.488455, -0.447806, -0.207796, 0.132768, -0.01183, -0.082923, -0.199468, -0.199468, -0.082923, -0.107811, 0.095592, 0.095592, 0.095592, 0.073059, 0.073059, 0.130359, 0.137965, 0.137965, 0.137965, 0.168581, 0.168581, 0.168581, 0.13336, 0.13207, 0.13207, 0.13336]"
ClC1=C(Cl)C2(Cl)C(Cl)(Cl)C1(Cl)C(C([O-])=O)C2,"[-0.019538, -0.004903, 7e-06, -0.021816, 0.113863, -0.112804, 0.138997, -0.057469, -0.132114, 0.10352, -0.103914, -0.154197, 0.702188, -0.822319, -0.795138, -0.209678, 0.130397, 0.116788, 0.128129]"
O=c1ccn(C2C(CO)OC(CO)C2O)c(=O)[nH]1,"[-0.675257, 0.624182, -0.369417, 0.109587, -0.132705, -0.011723, 0.120608, 0.061471, -0.632064, -0.377108, 0.107418, 0.060032, -0.599319, 0.1515, -0.612851, 0.6571, -0.655137, -0.472991, 0.175969, 0.16369, 0.102113, 0.078538, 0.069536, 0.069536, 0.443569, 0.056406, 0.062638, 0.062638, 0.451847, 0.078538, 0.416429, 0.415227]"
COC1C(C(=O)[O-])C1c1cccc(Br)c1,"[-0.131027, -0.299257, 0.122645, -0.247529, 0.739913, -0.817782, -0.85016, -0.135751, 0.121496, -0.156876, -0.066822, -0.158613, 0.120474, -0.157097, -0.19555, 0.098873, 0.098873, 0.098873, 0.076131, 0.134235, 0.115461, 0.112777, 0.114152, 0.129432, 0.133129]"
O=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2ncc3cccnc23)o1,"[-0.631938, 0.506415, -0.397032, 0.240864, -0.210958, -0.189487, 0.142453, 0.174142, -0.305233, -0.277992, 0.228925, -0.281539, 0.043662, -0.147654, -0.273664, 0.315195, 0.032744, -0.314439, 0.007344, -0.057033, -0.045836, -0.165088, 0.122476, -0.409706, 0.258968, -0.213511, 0.349743, 0.122879, 0.145172, 0.170549, 0.087111, 0.087111, 0.183071, 0.163863, 0.159702, 0.144789, 0.133092, 0.10084]"
O=S(=O)(C=Cc1ccccc1)N[C@H]1CS(=O)(=O)c2ccccc21,"[-0.661805, 1.26253, -0.661805, -0.354129, 0.004127, 0.077933, -0.130858, -0.097753, -0.086294, -0.097753, -0.130858, -0.580098, 0.178227, -0.381506, 1.180408, -0.683835, -0.683835, -0.155041, -0.070108, -0.086798, -0.054711, -0.122046, 0.047062, 0.202675, 0.132168, 0.122787, 0.113991, 0.112227, 0.113991, 0.122787, 0.371433, 0.104011, 0.184725, 0.184725, 0.138855, 0.128103, 0.120089, 0.136375]"
O=C1N=C(O)/C(=C\NC2C([NH3+])CCCC2)C(=O)N1CCCC,"[-0.692707, 0.693563, -0.709096, 0.574017, -0.48038, -0.353913, 0.196682, -0.240232, 0.084057, 0.132695, -0.465375, -0.194466, -0.133347, -0.127012, -0.194517, 0.541618, -0.645958, -0.248231, -0.00551, -0.156359, -0.067547, -0.323776, 0.487975, 0.151811, 0.28274, 0.125868, 0.100466, 0.401361, 0.3883, 0.399132, 0.101445, 0.097048, 0.080429, 0.082173, 0.075191, 0.083307, 0.106167, 0.094647, 0.083533, 0.087205, 0.078104, 0.081146, 0.066589, 0.067374, 0.099061, 0.098458, 0.096268]"
C[NH+]1CCCC(c2ccc(F)c(C(N)=O)c2F)C1,"[-0.249463, 0.049568, -0.044728, -0.145564, -0.169734, -0.008949, -0.062937, -0.071306, -0.244036, 0.300674, -0.146757, -0.293206, 0.667118, -0.670061, -0.710792, 0.251845, -0.138646, -0.074793, 0.146618, 0.138664, 0.147339, 0.344132, 0.112806, 0.111267, 0.102117, 0.083894, 0.089522, 0.095265, 0.078113, 0.128915, 0.160004, 0.398419, 0.391988, 0.111689, 0.121015]"
CC1C(=O)OC2C1CCC1(C)CCC(NS(C)(=O)=O)C(C)C21,"[-0.333663, -0.101316, 0.638785, -0.625082, -0.336227, 0.140842, -0.063386, -0.146368, -0.184216, 0.162838, -0.386781, -0.178848, -0.171582, 0.151547, -0.59199, 1.337778, -0.563836, -0.691346, -0.691346, -0.003453, -0.358622, -0.109638, 0.115981, 0.115981, 0.115981, 0.126676, 0.063642, 0.080873, 0.083857, 0.083857, 0.078799, 0.078799, 0.111319, 0.111319, 0.111319, 0.080213, 0.080213, 0.086061, 0.086061, 0.056696, 0.348795, 0.211828, 0.211828, 0.211828, 0.050351, 0.111308, 0.111308, 0.111308, 0.069708]"
[NH3+]C1(C(=O)OCCc2cccs2)CCCCC1,"[-0.516001, 0.171233, 0.551403, -0.563863, -0.248457, 0.06922, -0.185823, 0.036541, -0.192173, -0.11728, -0.204414, 0.030134, -0.209871, -0.119197, -0.125554, -0.115323, -0.207222, 0.413123, 0.413123, 0.413123, 0.082446, 0.082446, 0.113614, 0.113614, 0.13789, 0.125694, 0.159524, 0.111924, 0.111924, 0.076439, 0.076439, 0.069297, 0.069297, 0.076439, 0.076439, 0.111924, 0.111924]"
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,"[-0.655057, 0.731435, -0.331137, 0.18657, -0.054876, -0.141395, -0.137331, -0.033763, -0.049319, 0.049518, 0.081945, -0.604633, -0.178788, -0.104436, -0.191995, -0.159585, -0.162197, 0.035574, -0.362637, 0.503955, -0.577005, -0.275562, -0.153227, -0.042886, -0.513961, 0.06157, 0.10125, 0.087142, 0.087142, 0.058176, 0.064033, 0.057703, 0.057703, 0.402056, 0.082824, 0.082824, 0.070052, 0.070052, 0.087281, 0.087281, 0.081709, 0.081709, 0.08011, 0.08011, 0.122029, 0.122029, 0.122029, 0.129785, 0.129785, 0.083939, 0.083939, 0.062806, 0.167909, 0.167909, 0.167909]"
S=C1NN=C2c3c(ccc(C)c3)N(C(=O)CC)C2(O)N1,"[-0.754782, 0.462219, -0.196887, -0.199839, 0.076795, -0.045618, 0.162504, -0.183542, -0.128204, 0.151067, -0.375011, -0.156423, -0.295603, 0.583086, -0.565332, -0.223122, -0.307155, 0.515528, -0.635399, -0.43077, 0.375669, 0.133792, 0.122857, 0.122469, 0.121535, 0.120387, 0.12931, 0.125263, 0.138811, 0.107568, 0.101486, 0.113577, 0.465093, 0.368671]"
Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,"[-0.37871, 0.174241, -0.157237, -0.101991, -0.078544, 0.567719, -0.615043, -0.381486, 0.115083, -0.123039, -0.158526, -0.048478, 0.737909, -0.242864, -0.242864, -0.242864, -0.011778, -0.240269, 0.432349, -0.638298, -0.101991, -0.157237, 0.122337, 0.122337, 0.122337, 0.119319, 0.11867, 0.338227, 0.145918, 0.161109, 0.135227, 0.135227, 0.135227, 0.11867, 0.119319]"
Brc1cc(C([O-])=O)c(N=Nc2c(C)onc2C)cc1,"[-0.137716, 0.12036, -0.153687, -0.083364, 0.699522, -0.773129, -0.820421, 0.12563, -0.139676, -0.104696, -0.084443, 0.288437, -0.408874, -0.07507, -0.363602, 0.251445, -0.38683, -0.132129, -0.130561, 0.137992, 0.159142, 0.154865, 0.143931, 0.146171, 0.149125, 0.145298, 0.134339, 0.137938]"
COc1ccc(C(C#N)C2(C)OCCO2)cc1OC,"[-0.135727, -0.191005, 0.147278, -0.214892, -0.142256, 0.084136, -0.19038, 0.378146, -0.543284, 0.496147, -0.476771, -0.365249, 0.046243, 0.046243, -0.365249, -0.252079, 0.153932, -0.251975, -0.127735, 0.102371, 0.102371, 0.102371, 0.134335, 0.113261, 0.169602, 0.143801, 0.143801, 0.143801, 0.07503, 0.07503, 0.07503, 0.07503, 0.14153, 0.102371, 0.102371, 0.102371]"
O=C1O[C@H](c2ccccc2)[C@@]2(C(=O)OC)N1[C@H](C(C)(C)C)[N@@H+](C)C2,"[-0.589521, 0.70114, -0.298441, 0.119818, 0.021142, -0.145135, -0.079128, -0.095727, -0.081353, -0.136947, 0.032176, 0.544156, -0.536657, -0.217213, -0.132243, -0.295665, 0.127235, 0.210969, -0.382354, -0.400461, -0.408136, 0.007979, -0.244025, -0.105835, 0.129144, 0.122872, 0.114032, 0.109721, 0.111493, 0.125112, 0.126883, 0.11856, 0.120442, 0.123941, 0.112909, 0.125541, 0.118459, 0.133481, 0.128375, 0.114188, 0.130754, 0.126613, 0.127869, 0.323788, 0.138129, 0.156354, 0.163349, 0.14912, 0.1331]"
Cc1cc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)no1,"[-0.419929, 0.340876, -0.402942, 0.413483, -0.54414, 1.229085, -0.635903, -0.635903, -0.16313, -0.033682, -0.212902, 0.291123, -0.082812, -0.067245, 0.163734, -0.052453, -0.288246, 0.011448, -0.083009, 0.065811, -0.221319, -0.468426, -0.102286, 0.15089, 0.15089, 0.15089, 0.201464, 0.394642, 0.143565, 0.165293, 0.151524, 0.185049, 0.10228, 0.10228]"
[O-]C(=O)c1c2c3c(cc1)CCC=C3N(Cc1ccccc1)C2=O,"[-0.813274, 0.707589, -0.815361, -0.04157, -0.125692, -0.026179, 0.086782, -0.127938, -0.127609, -0.150189, -0.094532, -0.152963, 0.089284, -0.16305, -0.049034, 0.066921, -0.153302, -0.094487, -0.104416, -0.093639, -0.144237, 0.494227, -0.61891, 0.122503, 0.121843, 0.092785, 0.088755, 0.083823, 0.086843, 0.11887, 0.098036, 0.095666, 0.11248, 0.10852, 0.106345, 0.108718, 0.106391]"
O=C1N=C(NC)O[C@H]1[C@@H](c1c2c([nH]c1)cccc2)C[NH3+],"[-0.62887, 0.566815, -0.723517, 0.608187, -0.302232, -0.155405, -0.302088, 0.043605, -0.057293, -0.106956, -0.040624, 0.164317, -0.281313, -0.041321, -0.201657, -0.11838, -0.14084, -0.142671, 0.014996, -0.422893, 0.375123, 0.113046, 0.117663, 0.115695, 0.128064, 0.109351, 0.364326, 0.131453, 0.125752, 0.102356, 0.10242, 0.110467, 0.106507, 0.10183, 0.363635, 0.396011, 0.404442]"
BrC(Br)/C=C/c1[nH]c(=O)[nH]c(=O)c1,"[-0.142992, 0.096916, -0.142992, -0.092047, -0.158407, 0.342017, -0.428235, 0.733334, -0.711789, -0.491802, 0.636257, -0.687386, -0.428503, 0.16966, 0.139147, 0.167291, 0.407656, 0.415495, 0.176382]"
COc1ccc(-c2nc(C3=NCCCCC3)c(O)o2)cc1,"[-0.134565, -0.236942, 0.27111, -0.212801, -0.081277, -0.04978, 0.34823, -0.478822, -0.092837, 0.283567, -0.50111, 0.030571, -0.145196, -0.129245, -0.107502, -0.193211, 0.440976, -0.519351, -0.25846, -0.083931, -0.239237, 0.109167, 0.109167, 0.109167, 0.13622, 0.117624, 0.062685, 0.062685, 0.076016, 0.076016, 0.065893, 0.065893, 0.073202, 0.073202, 0.099546, 0.099546, 0.499936, 0.117624, 0.13622]"
O=C1N(c2ccccc2)[C@@]2(C(=O)N1)C[C@@H](CCC)[NH2+][C@@H](CCC)C2,"[-0.648807, 0.681597, -0.301515, 0.191785, -0.177055, -0.079663, -0.105696, -0.075852, -0.180659, 0.122913, 0.554024, -0.547689, -0.477976, -0.260839, 0.157053, -0.192381, -0.066973, -0.327382, -0.279879, 0.160962, -0.192866, -0.070116, -0.326424, -0.265312, 0.139752, 0.111757, 0.110618, 0.113124, 0.133753, 0.414602, 0.127721, 0.13158, 0.077669, 0.096316, 0.095463, 0.068558, 0.069953, 0.100102, 0.100843, 0.09998, 0.386102, 0.360273, 0.079197, 0.095709, 0.097122, 0.071441, 0.071133, 0.100489, 0.100239, 0.100483, 0.122209, 0.132564]"
Cc1ccc(C=C2N=C3Nc4ccccc4C(=O)N3C2=O)cc1,"[-0.379638, 0.173623, -0.164573, -0.123399, 0.087609, -0.128796, 0.061845, -0.570566, 0.496873, -0.354744, 0.245779, -0.195672, -0.032692, -0.121485, -0.06281, -0.171515, 0.572207, -0.582541, -0.294319, 0.526102, -0.549251, -0.123399, -0.164573, 0.121809, 0.121809, 0.121809, 0.115431, 0.110213, 0.126678, 0.396655, 0.151648, 0.119724, 0.12232, 0.122196, 0.110213, 0.115431]"
CC(C)=CCn1c(-c2cc(C)oc2C)cn2cc(C(N)=O)nc2c1=O,"[-0.38118, 0.211083, -0.38118, -0.257038, 0.001826, -0.102353, 0.153829, -0.125529, -0.307465, 0.274442, -0.40686, -0.230198, 0.249045, -0.405707, -0.163633, 0.108962, -0.101286, 0.035427, 0.609904, -0.6838, -0.720525, -0.487043, 0.13418, 0.442916, -0.630121, 0.118423, 0.118423, 0.118423, 0.118423, 0.118423, 0.118423, 0.109607, 0.090558, 0.090558, 0.163695, 0.136487, 0.136487, 0.136487, 0.140483, 0.140483, 0.140483, 0.182933, 0.19202, 0.395743, 0.395743]"
ONC1c2c(cc(O)c(O)c2)-c2c1cc(O)c(O)c2,"[-0.50943, -0.284665, 0.0702, -0.0101, 0.012764, -0.25132, 0.195849, -0.559638, 0.186642, -0.556787, -0.23691, 0.014473, -0.003959, -0.272918, 0.208183, -0.568841, 0.211224, -0.568093, -0.274639, 0.425808, 0.272548, 0.08324, 0.134839, 0.460649, 0.452133, 0.125184, 0.139344, 0.480635, 0.479435, 0.144148]"
Cc1cc(=O)cc(C(=O)N2CC(CO)CC(C[NH+]3CCCC3)C2)o1,"[-0.435217, 0.408642, -0.3936, 0.522569, -0.664659, -0.313118, 0.184803, 0.447588, -0.64133, -0.110778, -0.07666, -0.025657, 0.089795, -0.623889, -0.198513, -0.013161, -0.086067, 0.002373, -0.037495, -0.137644, -0.137644, -0.037495, -0.049223, -0.172802, 0.156514, 0.156514, 0.156514, 0.187532, 0.185864, 0.093633, 0.093633, 0.080023, 0.064266, 0.064266, 0.415138, 0.09651, 0.09651, 0.083695, 0.119997, 0.119997, 0.319214, 0.116439, 0.116439, 0.089065, 0.089065, 0.089065, 0.089065, 0.116439, 0.116439, 0.093674, 0.093674]"
Cc1ccc2n1CC[NH+](C1CCC(=O)N(C)CC1)C2C,"[-0.390628, 0.171033, -0.31829, -0.271843, 0.051671, -0.063111, -0.046921, -0.06818, -0.069768, 0.106199, -0.172659, -0.247981, 0.537618, -0.713745, -0.111477, -0.218128, -0.026787, -0.22164, 0.113882, -0.39545, 0.128884, 0.128884, 0.128884, 0.138524, 0.140091, 0.116519, 0.116519, 0.136877, 0.136877, 0.32617, 0.113307, 0.109407, 0.109407, 0.124613, 0.124613, 0.112207, 0.112207, 0.112207, 0.095818, 0.095818, 0.115022, 0.115022, 0.122277, 0.132017, 0.132017, 0.132017]"
Cc1cc(Nc2ncc(C[NH+]3CCc4sccc4C3)s2)n(C)[nH+]1,"[-0.412403, 0.350124, -0.389643, 0.324894, -0.352182, 0.325818, -0.413709, -0.002307, -0.049395, -0.084246, -0.006032, -0.035512, -0.167588, -0.028497, 0.046301, -0.194521, -0.163483, 0.006836, -0.065912, 0.02395, 0.077516, -0.273069, -0.243067, 0.158091, 0.158091, 0.158091, 0.179046, 0.370675, 0.152466, 0.153586, 0.153586, 0.325704, 0.119894, 0.119894, 0.117593, 0.117593, 0.163897, 0.138216, 0.139354, 0.139354, 0.152011, 0.152011, 0.152011, 0.404967]"
CCSc1cc(OC)c2c(c1OC)C[NH2+]C(C)C2,"[-0.31264, -0.076678, -0.161198, -0.007898, -0.272368, 0.212589, -0.214396, -0.128851, -0.034456, -0.055922, 0.145075, -0.284342, -0.130837, -0.026126, -0.21397, 0.201524, -0.39842, -0.217258, 0.11044, 0.116987, 0.109093, 0.096941, 0.096337, 0.135353, 0.107293, 0.111609, 0.105936, 0.113694, 0.099276, 0.090654, 0.118002, 0.128581, 0.367102, 0.370232, 0.089746, 0.133558, 0.126336, 0.126213, 0.112769, 0.110019]"
O=CN(Cc1c(-c2ccc(O)cc2)cc2c(c1)OCO2)CC,"[-0.663429, 0.385695, -0.109009, -0.077101, 0.022132, 0.010962, 0.032641, -0.117568, -0.23972, 0.330423, -0.587891, -0.23972, -0.117568, -0.245233, 0.157726, 0.160914, -0.25299, -0.281887, 0.223828, -0.281794, 0.029968, -0.353178, 0.083523, 0.092492, 0.092492, 0.114976, 0.134891, 0.476757, 0.134891, 0.114976, 0.145047, 0.139716, 0.088797, 0.088797, 0.079836, 0.079836, 0.115258, 0.115258, 0.115258]"
COc1ccc(Cl)c2c1c1c(n2C)CNCC1,"[-0.136184, -0.211159, 0.227451, -0.272148, -0.163785, 0.042084, -0.135474, 0.046153, -0.144079, -0.063408, 0.052416, 0.005834, -0.219802, -0.036662, -0.501564, 0.016479, -0.165581, 0.10456, 0.10456, 0.10456, 0.12699, 0.126276, 0.114276, 0.114276, 0.114276, 0.085134, 0.085134, 0.283169, 0.067128, 0.067128, 0.080983, 0.080983]"
Cc1ncoc1-c1nc(C2CCCC[NH2+]2)cs1,"[-0.380623, 0.22347, -0.507816, 0.252352, -0.160706, 0.046518, 0.12311, -0.395574, 0.174101, 0.10022, -0.178159, -0.120849, -0.15908, 0.003236, -0.204028, -0.270879, 0.107622, 0.1359, 0.145585, 0.135445, 0.160186, 0.115409, 0.091792, 0.103312, 0.082387, 0.084873, 0.097083, 0.083135, 0.104118, 0.103305, 0.35042, 0.355373, 0.19876]"
S1[C@@H](n2c3ncnc(N)c3nc2/C=C/CCCC)[C@H](O)[C@H](O)C1,"[-0.176995, 0.055273, -0.144618, 0.268389, -0.473453, 0.26957, -0.591371, 0.449244, -0.639547, -0.035288, -0.508217, 0.336193, -0.252889, 0.004177, -0.142503, -0.119662, -0.074612, -0.329516, 0.170436, -0.604314, 0.203302, -0.617489, -0.203864, 0.117379, 0.086102, 0.377822, 0.394619, 0.145021, 0.0941, 0.088648, 0.085083, 0.073735, 0.069642, 0.063073, 0.063874, 0.097778, 0.096023, 0.09775, 0.064944, 0.41382, 0.039115, 0.447734, 0.113771, 0.127721]"
O=C1NC(=C(c2ccccc2)c2ccccc2)OC1=O,"[-0.561878, 0.459808, -0.383448, 0.293277, -0.120843, 0.078768, -0.140232, -0.090911, -0.100576, -0.090911, -0.140232, 0.078768, -0.140232, -0.090911, -0.100576, -0.090911, -0.140232, -0.250038, 0.487938, -0.474521, 0.398041, 0.115392, 0.110291, 0.108561, 0.110291, 0.115392, 0.115392, 0.110291, 0.108561, 0.110291, 0.115392]"
[NH3+]Cc1c(Cl)cccc1N1CCC([NH+]2CCCC2)C1,"[-0.41691, 0.021704, -0.081584, 0.119234, -0.126887, -0.181204, -0.053501, -0.185721, 0.139291, -0.202873, -0.025983, -0.207997, 0.09304, -0.036155, -0.03567, -0.134901, -0.134901, -0.03567, -0.100059, 0.378021, 0.378021, 0.378021, 0.109795, 0.109795, 0.137621, 0.122384, 0.13372, 0.08313, 0.08313, 0.108177, 0.108177, 0.104649, 0.33482, 0.114403, 0.114403, 0.088151, 0.088151, 0.088151, 0.088151, 0.114403, 0.114403, 0.103534, 0.103534]"
CN1c2cccc(N)c2C2(CCCC2)S1(=O)=O,"[-0.19868, -0.258364, 0.164959, -0.255927, -0.060029, -0.269746, 0.294385, -0.67471, -0.206547, 0.030354, -0.176643, -0.119851, -0.119851, -0.176643, 1.148897, -0.627447, -0.627447, 0.123082, 0.123082, 0.123082, 0.11918, 0.108107, 0.128585, 0.346047, 0.346047, 0.100466, 0.100466, 0.078553, 0.078553, 0.078553, 0.078553, 0.100466, 0.100466]"
O=C(N[C@H]([C@H](O)/C=C/c1ccccc1)CO)CCC,"[-0.725708, 0.616369, -0.440313, 0.053627, 0.214815, -0.614099, -0.180349, -0.137045, 0.10526, -0.153176, -0.098509, -0.110573, -0.098509, -0.153176, 0.084237, -0.604459, -0.278316, -0.044605, -0.32893, 0.324911, 0.087516, 0.045001, 0.440327, 0.112329, 0.121337, 0.110729, 0.10733, 0.105052, 0.10733, 0.110729, 0.062582, 0.062582, 0.428385, 0.119195, 0.119195, 0.063196, 0.063196, 0.100847, 0.100847, 0.100847]"
Brc1cc2c([nH]1)C(C1CCCOC1)CO2,"[-0.11866, 0.152224, -0.382406, 0.148139, 0.014084, -0.287092, -0.062028, -0.045853, -0.150983, -0.17247, 0.068959, -0.359168, 0.03188, 0.048181, -0.307676, 0.171024, 0.360818, 0.073218, 0.066004, 0.083355, 0.083355, 0.086097, 0.086097, 0.060492, 0.060492, 0.063652, 0.063652, 0.082307, 0.082307]"
FC(F)(F)C1(O)c2c3c(ccc2)CCc2c(cccc2)N3C1=O,"[-0.231909, 0.720884, -0.239631, -0.241186, 0.034626, -0.556529, -0.08598, 0.099819, 0.037992, -0.129272, -0.105702, -0.103265, -0.15176, -0.158792, 0.041108, 0.12955, -0.170032, -0.091834, -0.096124, -0.150034, -0.161063, 0.476261, -0.542162, 0.46728, 0.120865, 0.112691, 0.130311, 0.097416, 0.092746, 0.099879, 0.094506, 0.126392, 0.109826, 0.107908, 0.115216]"
O=C1OC2(C(CC)N1)CC[N+](CCc1c3c([nH]c1)cccc3)(C)CC2,"[-0.738377, 0.759413, -0.380838, 0.267555, 0.108399, -0.13558, -0.321489, -0.489515, -0.252003, -0.05443, 0.185417, -0.07497, -0.175935, -0.051708, -0.05291, 0.162595, -0.288345, -0.05966, -0.204959, -0.123362, -0.148243, -0.141892, -0.278442, -0.067031, -0.243639, 0.065268, 0.093509, 0.085843, 0.106295, 0.102393, 0.110427, 0.389895, 0.137031, 0.128876, 0.130932, 0.118807, 0.112772, 0.116758, 0.109172, 0.098435, 0.361045, 0.130199, 0.127143, 0.102901, 0.102944, 0.108638, 0.148765, 0.152918, 0.154832, 0.117175, 0.139797, 0.120946, 0.126236]"
FC(F)(F)c1cnc(-n2cnc(-n3cccc3)n2)c(Cl)c1,"[-0.251509, 0.77219, -0.251509, -0.251509, -0.174705, 0.117523, -0.361873, 0.255219, 0.104447, 0.156062, -0.499946, 0.42013, -0.024988, -0.076948, -0.186482, -0.186482, -0.076948, -0.395132, 0.059053, -0.072077, -0.075372, 0.127631, 0.162524, 0.130598, 0.137907, 0.137907, 0.130598, 0.173692]"
CN(CCC(O)c1ccccc1)c1ccc(C#N)o1,"[-0.218352, -0.133978, -0.015461, -0.223139, 0.229122, -0.625675, 0.026498, -0.146747, -0.09756, -0.113905, -0.09756, -0.146747, 0.349109, -0.329375, -0.13519, 0.081116, 0.286296, -0.54671, -0.203231, 0.115339, 0.115339, 0.115339, 0.083621, 0.083621, 0.09476, 0.09476, 0.039779, 0.431588, 0.108521, 0.106838, 0.106154, 0.106838, 0.108521, 0.177701, 0.172765]"
Cc1ccc(OC(C)C(=O)c2c(C)c(C#N)c(O)n(C)c2=O)cc1C,"[-0.360014, 0.060292, -0.138509, -0.252562, 0.267611, -0.303082, 0.117795, -0.391396, 0.462447, -0.505998, -0.310985, 0.250234, -0.394201, -0.257836, 0.337101, -0.508945, 0.454492, -0.454064, -0.119164, -0.206464, 0.510279, -0.586255, -0.294652, 0.121378, -0.359722, 0.113207, 0.113207, 0.113207, 0.110655, 0.129543, 0.086141, 0.132415, 0.132415, 0.132415, 0.148186, 0.148186, 0.148186, 0.471804, 0.133353, 0.133353, 0.133353, 0.132342, 0.116751, 0.116751, 0.116751]"
COc1cccc(C2N=c3cc(Br)c(C)nc3=N2)c1O,"[-0.12836, -0.212171, 0.132136, -0.214023, -0.106369, -0.147728, -0.0726, 0.236729, -0.432418, 0.205963, -0.132086, 0.029361, -0.052475, 0.386432, -0.433818, -0.466414, 0.341905, -0.495042, 0.180379, -0.509431, 0.106694, 0.106694, 0.106694, 0.1284, 0.111545, 0.113606, 0.126873, 0.179065, 0.154067, 0.154067, 0.154067, 0.44826]"
[O-][N+]1=C(c2ccc(OC)cc2)C(C)N(O)C1(C)C,"[-0.625786, 0.241083, 0.042533, 0.008284, -0.093582, -0.235954, 0.274325, -0.241309, -0.132247, -0.215736, -0.101301, 0.081934, -0.383771, -0.111181, -0.511381, 0.306411, -0.433728, -0.416468, 0.126521, 0.136838, 0.104492, 0.104805, 0.115407, 0.139298, 0.11581, 0.092401, 0.11903, 0.122652, 0.12412, 0.432194, 0.142576, 0.13246, 0.12935, 0.127771, 0.132992, 0.149156]"
O=c1[nH]c2ccc(Oc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2[nH]c1=O,"[-0.643633, 0.457705, -0.327944, 0.123224, -0.147667, -0.208339, 0.263362, -0.258136, 0.26876, -0.213349, -0.146849, 0.117384, -0.326125, 0.455768, -0.646824, 0.462984, -0.633618, -0.330908, 0.169103, -0.299358, -0.298456, 0.16955, -0.331756, 0.462963, -0.632766, 0.388053, 0.152077, 0.140828, 0.140828, 0.152077, 0.388053, 0.388528, 0.177977, 0.177977, 0.388528]"
c1cnn(Cc2nc(C3CCOC3)nn2C2CCCCC2)n1,"[-0.025068, -0.025068, -0.33892, 0.287222, -0.164612, 0.273214, -0.600579, 0.320453, -0.060458, -0.180884, 0.077102, -0.368692, 0.056073, -0.370985, 0.079379, 0.104206, -0.176649, -0.114225, -0.127484, -0.114225, -0.176649, -0.33892, 0.156837, 0.156837, 0.163027, 0.163027, 0.098497, 0.098376, 0.098376, 0.056833, 0.056833, 0.064214, 0.064214, 0.064187, 0.081083, 0.081083, 0.070226, 0.070226, 0.069637, 0.069637, 0.070226, 0.070226, 0.081083, 0.081083]"
O=C(OCC)C1C2(C(C#N)=C(N)Oc3n[nH]c(C)c32)CCCC1,"[-0.572268, 0.617043, -0.317785, 0.123584, -0.365735, -0.168535, 0.174442, -0.324218, 0.367656, -0.651527, 0.485451, -0.6405, -0.231568, 0.298891, -0.472351, -0.142603, 0.230892, -0.39694, -0.255894, -0.198043, -0.114, -0.125222, -0.138941, 0.065896, 0.0735, 0.118358, 0.118692, 0.123158, 0.108076, 0.408982, 0.392991, 0.363204, 0.143959, 0.130057, 0.13382, 0.083349, 0.086662, 0.076221, 0.066375, 0.078276, 0.070895, 0.088657, 0.087043]"
CCc1ccc2c(c1)=CC(S(=O)(=O)c1ccc(C)c(C)c1)C(=O)N=2,"[-0.319978, -0.126329, 0.103483, -0.04676, -0.185605, 0.321729, 0.011099, -0.177117, -0.010608, -0.301243, 1.103689, -0.607031, -0.607031, -0.13853, -0.074755, -0.146216, 0.143856, -0.378453, 0.111181, -0.370075, -0.142972, 0.608489, -0.60733, -0.590907, 0.105146, 0.105146, 0.105146, 0.086496, 0.086496, 0.137126, 0.134466, 0.137096, 0.154472, 0.235445, 0.126725, 0.129486, 0.128465, 0.128465, 0.128465, 0.12486, 0.12486, 0.12486, 0.124193]"
COC(=O)c1ccc(NC2=NCC(=O)N2C2CCCC2)cc1,"[-0.122791, -0.24887, 0.59816, -0.634168, -0.115164, -0.065827, -0.196739, 0.275374, -0.382461, 0.476396, -0.571598, -0.137288, 0.549612, -0.608446, -0.24821, 0.15974, -0.18407, -0.111483, -0.111483, -0.18407, -0.196739, -0.065827, 0.110692, 0.110692, 0.110692, 0.116767, 0.127838, 0.341382, 0.140014, 0.140014, 0.088041, 0.082121, 0.082121, 0.066682, 0.066682, 0.066682, 0.066682, 0.082121, 0.082121, 0.127838, 0.116767]"
Cc1nc(-c2ccccc2C[NH+]2CC(C)OC(C)C2)sc1C(=O)[O-],"[-0.392151, 0.297159, -0.451608, 0.173651, -0.019361, -0.116536, -0.096432, -0.073454, -0.153578, 0.061296, -0.086595, 0.014062, -0.116265, 0.247924, -0.405129, -0.373369, 0.232486, -0.408081, -0.127927, 0.054618, -0.227408, 0.714992, -0.825249, -0.786312, 0.131345, 0.132366, 0.135365, 0.122229, 0.117727, 0.116703, 0.127826, 0.125929, 0.129909, 0.319308, 0.139451, 0.13258, 0.04311, 0.123231, 0.127754, 0.12462, 0.061179, 0.132907, 0.122307, 0.122376, 0.136899, 0.138149]"
Clc1cc([C@]2(O)OCC(C)(C)[NH2+][C@H]2CCC)ccc1,"[-0.144647, 0.162786, -0.182218, -0.008044, 0.421691, -0.627141, -0.358739, -0.017894, 0.318781, -0.42829, -0.423606, -0.288267, 0.054173, -0.180759, -0.076235, -0.323685, -0.133829, -0.062631, -0.162483, 0.129933, 0.466024, 0.112642, 0.080034, 0.137521, 0.140521, 0.129519, 0.139305, 0.140372, 0.134705, 0.353473, 0.371318, 0.116817, 0.089672, 0.10958, 0.072906, 0.05989, 0.097074, 0.102142, 0.102419, 0.122943, 0.117586, 0.134642]"
[O-]C(=O)[C@@H]1[C@]2(C)C(=CCC1)C=C1OC(=O)C(C)=C1C2,"[-0.842381, 0.713213, -0.824257, -0.164587, 0.1577, -0.388695, 0.03225, -0.119681, -0.119447, -0.132783, -0.199219, 0.175778, -0.317899, 0.569936, -0.604578, -0.060961, -0.332882, 0.039729, -0.206754, 0.085981, 0.118311, 0.114425, 0.117884, 0.102126, 0.086412, 0.087301, 0.078032, 0.073513, 0.151629, 0.132684, 0.128476, 0.127378, 0.107478, 0.113891]"
Cc1cc2nc(-c3ccc(N)cc3O)oc2c(Br)c1C,"[-0.366244, 0.106978, -0.231553, 0.148505, -0.558108, 0.417379, -0.214064, -0.065761, -0.27762, 0.36429, -0.638912, -0.41113, 0.361259, -0.537334, -0.226825, 0.116909, -0.046755, -0.094238, 0.057474, -0.362848, 0.119743, 0.119743, 0.119743, 0.131084, 0.112072, 0.131345, 0.368014, 0.368014, 0.161681, 0.463095, 0.121354, 0.121354, 0.121354]"
Cn1cnn(-c2ccc(NC(=O)NC3CCCC3(C)C)cc2)c1=O,"[-0.204829, -0.092955, 0.116781, -0.37629, -0.035814, 0.143133, -0.162565, -0.186967, 0.243892, -0.467999, 0.698371, -0.707012, -0.488395, 0.13227, -0.186476, -0.113124, -0.178386, 0.17675, -0.384278, -0.384278, -0.186967, -0.162565, 0.548763, -0.649879, 0.128265, 0.128265, 0.128265, 0.181061, 0.12144, 0.131507, 0.362932, 0.338584, 0.053507, 0.077644, 0.077644, 0.064712, 0.064712, 0.074508, 0.074508, 0.108053, 0.108053, 0.108053, 0.108053, 0.108053, 0.108053, 0.131507, 0.12144]"
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]"
S1(=O)(=O)NCN(C)c2c1cc(C(=O)N(c1ccccc1)C)cc2,"[1.245796, -0.675355, -0.675355, -0.59339, 0.129643, -0.105141, -0.225733, 0.211791, -0.244748, -0.083741, -0.082521, 0.512788, -0.658673, -0.116931, 0.173627, -0.18102, -0.086453, -0.11255, -0.086453, -0.18102, -0.228522, -0.066562, -0.192549, 0.410881, 0.093768, 0.093768, 0.118814, 0.118814, 0.118814, 0.147039, 0.128516, 0.111877, 0.108818, 0.111877, 0.128516, 0.119903, 0.119903, 0.119903, 0.137532, 0.134331]"
SCc1c(C)ccc(Nc2[nH]c(=O)[nH]c(=O)c2)c1,"[-0.306783, -0.124193, 0.068708, 0.094925, -0.370279, -0.143134, -0.195182, 0.23356, -0.393624, 0.46592, -0.473752, 0.738098, -0.720534, -0.500327, 0.627453, -0.715846, -0.5187, -0.250677, 0.178791, 0.110833, 0.110833, 0.11654, 0.11654, 0.11654, 0.115052, 0.12213, 0.367014, 0.411869, 0.410351, 0.174284, 0.13359]"
Cc1csc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1,"[-0.400929, 0.314857, -0.242204, 0.243385, -0.082706, 1.191435, -0.537535, -0.537535, -0.345759, 0.086669, 0.10369, -0.091535, 0.086026, -0.094595, 0.096567, -0.092656, 0.086026, -0.094595, 0.10369, -0.091535, -0.347628, 0.142074, 0.142074, 0.142074, 0.220643]"
COc1ccc(-n2cc3ccsc3c2)c(OC)c1,"[-0.126979, -0.240005, 0.288805, -0.265779, -0.121875, 0.024229, 0.040921, -0.161422, -0.0137, -0.155249, -0.188028, -0.005401, -0.075874, -0.150541, 0.219259, -0.205198, -0.123301, -0.364184, 0.106238, 0.106238, 0.106238, 0.1314, 0.12746, 0.14092, 0.13584, 0.156834, 0.139607, 0.107578, 0.107578, 0.107578, 0.150813]"
Cc1cc(C)c(C(N)=O)c(NCC(c2cccs2)[NH+]2CCCC2)n1,"[-0.411903, 0.362173, -0.317245, 0.22586, -0.388246, -0.292176, 0.643325, -0.684514, -0.700248, 0.376665, -0.417661, -0.025129, 0.061542, -0.055355, -0.137603, -0.108791, -0.177401, 0.071544, -0.02973, -0.030557, -0.137324, -0.137324, -0.030557, -0.503558, 0.13265, 0.13265, 0.13265, 0.133257, 0.131014, 0.131014, 0.131014, 0.379879, 0.379879, 0.292435, 0.089912, 0.089912, 0.1314, 0.134006, 0.12952, 0.165766, 0.343194, 0.106266, 0.106266, 0.089749, 0.089749, 0.089749, 0.089749, 0.106266, 0.106266]"
c1ccc(OC2OCCOC2Oc2ccccc2)cc1,"[-0.145433, -0.073032, -0.23043, 0.279618, -0.331767, 0.264954, -0.32323, 0.024478, 0.024478, -0.32323, 0.264954, -0.331767, 0.279618, -0.23043, -0.073032, -0.145433, -0.073032, -0.23043, -0.23043, -0.073032, 0.106698, 0.108051, 0.132131, 0.075162, 0.08804, 0.08804, 0.08804, 0.08804, 0.075162, 0.132131, 0.108051, 0.106698, 0.108051, 0.132131, 0.132131, 0.108051]"
CCCC1=N[C@H](C2CC2)C(=[NH2+])N1Cc1ccccc1,"[-0.326431, -0.052492, -0.231052, 0.388646, -0.51459, 0.038328, -0.043733, -0.233926, -0.233926, 0.422794, -0.553793, -0.147623, -0.078314, 0.068574, -0.148542, -0.092893, -0.100146, -0.092893, -0.148542, 0.103924, 0.103924, 0.103924, 0.06877, 0.06877, 0.123873, 0.123873, 0.155341, 0.101473, 0.122174, 0.122174, 0.122174, 0.122174, 0.406255, 0.406255, 0.132427, 0.132427, 0.11532, 0.110849, 0.108285, 0.110849, 0.11532]"
P([O-])([O-])(=O)CO[C@@H](COC1=C[C@H]([NH3+])N(O)C(N)=[NH+]1)C,"[1.314069, -0.836314, -0.867864, -0.859116, -0.242139, -0.243549, 0.192439, 0.013186, -0.241752, 0.410858, -0.438962, 0.314081, -0.505719, -0.057956, -0.360173, 0.537949, -0.693568, -0.402791, -0.393115, 0.059144, 0.085582, 0.038646, 0.076945, 0.067502, 0.167809, 0.084161, 0.320336, 0.369171, 0.338809, 0.373143, 0.36017, 0.353302, 0.333047, 0.110413, 0.132376, 0.089876]"
COC(C)(CNS(=O)(=O)c1cnn(C)c1)c1cccc(Cl)c1,"[-0.12554, -0.32479, 0.285089, -0.435858, -0.04989, -0.546162, 1.250247, -0.670974, -0.670974, -0.256427, 0.035546, -0.373621, 0.252851, -0.270643, -0.04461, 0.025543, -0.133886, -0.067362, -0.168206, 0.162123, -0.153814, -0.199187, 0.094728, 0.094728, 0.094728, 0.141089, 0.141089, 0.141089, 0.079492, 0.079492, 0.341927, 0.158093, 0.142442, 0.142442, 0.142442, 0.188165, 0.114578, 0.11589, 0.133834, 0.134294]"
O=C([O-])c1ccc2c(c1)S(=O)(=O)N(c1nccs1)C2=O,"[-0.807024, 0.693818, -0.806294, -0.019876, -0.054559, -0.061947, -0.045432, -0.117695, -0.061351, 1.170319, -0.539017, -0.539017, -0.382303, 0.281693, -0.41167, 0.049083, -0.196899, 0.085323, 0.54034, -0.537275, 0.131743, 0.147788, 0.153041, 0.134101, 0.193108]"
Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cscn1,"[-0.424226, 0.352517, -0.189377, 0.277257, -0.363996, 0.385684, -0.547408, -0.33936, 0.221959, -0.368809, -0.237697, 0.44082, -0.581508, -0.262426, 0.222415, -0.268431, 0.099539, 0.017105, -0.403189, 0.148567, 0.148567, 0.148567, 0.169154, 0.48016, 0.154444, 0.121625, 0.121625, 0.121625, 0.189142, 0.165656]"
CC(C)c1csc(C(=O)N(C)c2ccc(Br)cn2)n1,"[-0.357867, 0.076765, -0.357867, 0.216239, -0.270902, 0.132107, 0.049646, 0.508974, -0.610054, -0.149841, -0.218095, 0.331712, -0.189837, -0.062446, 0.057416, -0.113003, 0.06493, -0.402253, -0.425129, 0.1087, 0.1087, 0.1087, 0.064139, 0.1087, 0.1087, 0.1087, 0.190258, 0.126251, 0.126251, 0.126251, 0.164651, 0.150604, 0.118898]"
O=c1[nH]nc(SCc2sccc2Br)n1C1CC1,"[-0.712491, 0.608196, -0.252341, -0.366119, 0.216903, -0.041811, -0.162546, -0.021343, 0.092986, -0.169464, -0.161952, 0.040632, -0.090276, -0.185107, 0.12008, -0.249904, -0.248889, 0.392369, 0.134804, 0.134804, 0.182534, 0.150462, 0.092165, 0.124077, 0.124077, 0.124077, 0.124077]"
ClC1C(=O)N(c2c(C)cccc2)C12c1c(cccc1)NC2=O,"[-0.116122, -0.083989, 0.503121, -0.544683, -0.208508, 0.120437, 0.097936, -0.371918, -0.151124, -0.095021, -0.094168, -0.160437, 0.050946, -0.087319, 0.206977, -0.202363, -0.070663, -0.12936, -0.090708, -0.394546, 0.532646, -0.611487, 0.184711, 0.124165, 0.127574, 0.122578, 0.117205, 0.111626, 0.114657, 0.122472, 0.138602, 0.112422, 0.108994, 0.124302, 0.391042]"
[S@+](=O)(O)(N([C@H](C(=O)OC)C(C)C)CC=C)C=C,"[1.217364, -0.494316, -0.554374, -0.302907, -0.05241, 0.594815, -0.549016, -0.241315, -0.133026, 0.094952, -0.377169, -0.365792, -0.025753, -0.064422, -0.326936, -0.310327, -0.094385, 0.543999, 0.115945, 0.112482, 0.112453, 0.124822, 0.071479, 0.12237, 0.10025, 0.114043, 0.112657, 0.118958, 0.110511, 0.114873, 0.101787, 0.10602, 0.143967, 0.138882, 0.25049, 0.191953, 0.177076]"
O=C1C(O)=C[C@]2(CC=C)[C@H](O)[C@@]1(O)[C@@H](c1cc3c(cc1)OCO3)[C@H]2C,"[-0.494026, 0.330126, 0.177371, -0.53087, -0.219907, 0.057971, -0.182518, -0.014245, -0.354752, 0.12383, -0.595483, 0.176152, -0.584611, -0.107543, 0.091508, -0.25887, 0.155975, 0.154656, -0.211828, -0.136859, -0.287351, 0.230478, -0.28513, 0.011802, -0.352106, 0.441324, 0.144864, 0.102889, 0.099091, 0.098531, 0.140256, 0.130385, 0.064988, 0.426957, 0.433132, 0.076714, 0.147384, 0.14505, 0.10309, 0.08664, 0.08626, 0.064388, 0.108953, 0.101222, 0.104111]"
O=C1N(C)C2=NC3(CN2c2[nH]c(Cc4ccccc4)nc21)CCCC3,"[-0.643915, 0.495313, -0.157141, -0.192988, 0.436381, -0.662461, 0.286225, -0.08342, -0.1397, 0.287685, -0.343031, 0.383715, -0.266219, 0.106566, -0.153054, -0.093095, -0.110069, -0.093095, -0.153054, -0.530964, -0.115033, -0.198662, -0.112505, -0.112505, -0.198662, 0.121672, 0.121672, 0.121672, 0.106383, 0.106383, 0.37256, 0.130625, 0.130625, 0.113123, 0.107426, 0.107193, 0.107426, 0.113123, 0.084227, 0.084227, 0.066725, 0.066725, 0.066725, 0.066725, 0.084227, 0.084227]"
CCOC(=O)C1CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC1,"[-0.365417, 0.124715, -0.299033, 0.628472, -0.623769, -0.12445, -0.161288, -0.009059, -0.294492, 1.293215, -0.611856, -0.611856, -0.637284, 0.805606, -0.658828, -0.361744, 0.459522, -0.435679, -0.435679, -0.435679, -0.009059, -0.161288, 0.118645, 0.118645, 0.118645, 0.071373, 0.071373, 0.099575, 0.102151, 0.102151, 0.091954, 0.091954, 0.398357, 0.127989, 0.127989, 0.127989, 0.127989, 0.127989, 0.127989, 0.127989, 0.127989, 0.127989, 0.091954, 0.091954, 0.102151, 0.102151]"
CC(C)(C)OC(=O)N1CCN(c2cc(C#N)nc3c2NCCC3)CC1,"[-0.43516, 0.453462, -0.435881, -0.424171, -0.355285, 0.689686, -0.686038, -0.227788, -0.032982, -0.059433, -0.124338, 0.158434, -0.271278, 0.193113, 0.306189, -0.506069, -0.501397, 0.202861, 0.058035, -0.420381, 0.012662, -0.152633, -0.186287, -0.043766, -0.040473, 0.130139, 0.120393, 0.124818, 0.126807, 0.133974, 0.122118, 0.123696, 0.123773, 0.125934, 0.079348, 0.098106, 0.069891, 0.119647, 0.155084, 0.298055, 0.06739, 0.07903, 0.08477, 0.083631, 0.098789, 0.097446, 0.076363, 0.106562, 0.081782, 0.101371]"
FC(F)(F)C(=O)NC(C([O-])=O)C(=O)Nc1ccc(C#N)cc1,"[-0.230831, 0.664081, -0.228745, -0.223037, 0.393122, -0.578589, -0.348702, -0.095792, 0.676601, -0.745567, -0.747839, 0.568788, -0.586001, -0.407833, 0.276709, -0.193482, -0.085753, 0.005771, 0.330592, -0.545842, -0.083808, -0.189773, 0.349311, 0.150896, 0.320404, 0.153186, 0.135608, 0.135151, 0.131374]"
O=C1C2=C(OC(N)=C(C#N)C2(C)C)C[C@H](c2ccccc2)C1,"[-0.564106, 0.505541, -0.246349, 0.306595, -0.219834, 0.470375, -0.654705, -0.326383, 0.384439, -0.643414, 0.259863, -0.398048, -0.398048, -0.254928, 0.015755, 0.074917, -0.153184, -0.095938, -0.114733, -0.095938, -0.153184, -0.297906, 0.394573, 0.394573, 0.116353, 0.116353, 0.116353, 0.116353, 0.116353, 0.116353, 0.127945, 0.127945, 0.072307, 0.109307, 0.106793, 0.106497, 0.106793, 0.109307, 0.122527, 0.122527]"
O=C1Nc2cc(I)cc(C(F)(F)F)c2C1=O,"[-0.543288, 0.498834, -0.39792, 0.272492, -0.210304, 0.120134, -0.041077, -0.15888, -0.059566, 0.758808, -0.245061, -0.245061, -0.245061, -0.163814, 0.34103, -0.411656, 0.399239, 0.178322, 0.152831]"
O=C(N(N=[NH+]c1ccc(C#N)cc1)C)[C@@H](NC(=O)C)C(C)C,"[-0.413113, 0.455979, 0.070068, 0.071545, -0.075442, 0.192204, -0.153347, -0.075707, 0.047684, 0.316674, -0.489434, -0.084108, -0.15604, -0.289239, -0.006679, -0.433167, 0.683487, -0.719382, -0.500844, 0.097979, -0.377503, -0.380717, 0.341902, 0.15243, 0.155313, 0.157335, 0.182778, 0.157121, 0.168801, 0.15455, 0.10968, 0.342522, 0.157708, 0.179971, 0.168554, 0.078566, 0.108899, 0.122247, 0.122022, 0.123829, 0.123197, 0.111681]"
Cc1c(Br)c(O)c(Br)c(O)c1C(=O)[O-],"[-0.364886, 0.143422, -0.121832, -0.082724, 0.271796, -0.511828, -0.161618, -0.063074, 0.288536, -0.506062, -0.255494, 0.736137, -0.819373, -0.818784, 0.12761, 0.12761, 0.12761, 0.444374, 0.438582]"
Cc1cc(-n2nc(-c3ccncc3)nc2C(C)C[NH+]2CCCC2)ccn1,"[-0.410561, 0.355958, -0.261236, 0.201922, 0.070877, -0.368117, 0.294441, 0.071661, -0.160284, 0.110163, -0.427371, 0.110163, -0.160284, -0.491171, 0.291354, -0.024304, -0.372047, -0.094798, 0.039417, -0.049397, -0.138196, -0.138196, -0.049397, -0.228849, 0.133469, -0.46706, 0.135179, 0.135179, 0.135179, 0.15675, 0.129119, 0.099667, 0.099667, 0.129119, 0.083873, 0.133699, 0.133699, 0.133699, 0.122369, 0.122369, 0.315803, 0.121632, 0.121632, 0.089055, 0.089055, 0.089055, 0.089055, 0.121632, 0.121632, 0.15279, 0.10094]"
COc1ccccc1CCNC(=O)C[NH2+]C1CC=CC1,"[-0.133162, -0.216976, 0.202958, -0.2436, -0.081302, -0.143582, -0.142221, -0.001328, -0.188236, 0.046355, -0.389293, 0.56892, -0.668095, -0.159328, -0.201294, 0.16143, -0.182831, -0.125296, -0.125296, -0.182831, 0.105132, 0.105132, 0.105132, 0.1227, 0.10818, 0.104932, 0.111901, 0.093767, 0.093767, 0.067725, 0.067725, 0.354762, 0.160113, 0.160113, 0.354035, 0.354035, 0.084008, 0.105408, 0.105408, 0.115108, 0.115108, 0.105408, 0.105408]"
COc1cc(OC)c(C2CNC(=O)N2C)cc1OC,"[-0.125732, -0.209143, 0.181595, -0.363558, 0.230841, -0.214167, -0.127434, -0.083801, 0.084737, -0.005272, -0.462075, 0.641389, -0.750838, -0.198707, -0.199411, -0.213176, 0.108128, -0.289163, -0.124822, 0.102959, 0.102959, 0.102959, 0.142466, 0.106946, 0.106946, 0.106946, 0.061893, 0.07941, 0.07941, 0.368731, 0.10768, 0.10768, 0.10768, 0.127066, 0.102959, 0.102959, 0.102959]"
COC(=O)c1nn(S(=O)(=O)c2ccccc2)cc1Br,"[-0.127898, -0.232502, 0.602008, -0.600291, -0.00307, -0.292238, -0.00958, 1.117025, -0.530529, -0.530529, -0.131205, -0.067265, -0.082812, -0.045244, -0.082812, -0.067265, -0.071473, 0.001948, -0.050196, 0.118292, 0.118292, 0.118292, 0.135809, 0.13172, 0.127058, 0.13172, 0.135809, 0.186934]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1ncc2c1nccc2N=[N+]=[N-],"[-0.36543, 0.11092, 0.072261, -0.639704, 0.151965, -0.635108, 0.120426, -0.579542, 0.215351, -0.020574, -0.243912, -0.023463, -0.144384, 0.269812, -0.470126, 0.149994, -0.278939, 0.238616, -0.272607, 0.411908, -0.17996, 0.069419, 0.059127, 0.045445, 0.44074, 0.064587, 0.422689, 0.084479, 0.451862, 0.07741, 0.145066, 0.10086, 0.150814]"
Cn1cc(C2Sc3ccccc3NC2=O)c2ccccc12,"[-0.227171, 0.040408, -0.104385, -0.076342, -0.125118, -0.101068, -0.036999, -0.128797, -0.113256, -0.092672, -0.189732, 0.195026, -0.406603, 0.592573, -0.653644, -0.033359, -0.138372, -0.135752, -0.113556, -0.190736, 0.097293, 0.120876, 0.120876, 0.120876, 0.13927, 0.147953, 0.12199, 0.111897, 0.11056, 0.135467, 0.372075, 0.110054, 0.105258, 0.105046, 0.120065]"
Cc1cn2nc(N(C)CC3CCCN3c3cccnn3)sc2n1,"[-0.380975, 0.243945, -0.23422, 0.176538, -0.430194, 0.253038, -0.069127, -0.208266, -0.093862, 0.121611, -0.189496, -0.136085, -0.028811, -0.241468, 0.308285, -0.167563, -0.067448, 0.039944, -0.28488, -0.249212, 0.002936, 0.18731, -0.601904, 0.125947, 0.125947, 0.125947, 0.170083, 0.119287, 0.119287, 0.119287, 0.08358, 0.08358, 0.067739, 0.087445, 0.087445, 0.082396, 0.082396, 0.081848, 0.081848, 0.147747, 0.142419, 0.115672]"
O=C([O-])C1CC2C(c3cccnc3)=CCC1N2C(=O)c1ccccc1,"[-0.797565, 0.712189, -0.841049, -0.155598, -0.196452, 0.088984, -0.026589, 0.033264, -0.075178, -0.132603, 0.099085, -0.423223, 0.05874, -0.13521, -0.173045, 0.094809, -0.21818, 0.513785, -0.683505, -0.041438, -0.119162, -0.087135, -0.094001, -0.087135, -0.119162, 0.098187, 0.11114, 0.11114, 0.08321, 0.105147, 0.127898, 0.093088, 0.097622, 0.1232, 0.112116, 0.112116, 0.060001, 0.118109, 0.112996, 0.108298, 0.112996, 0.118109]"
CN1CC2(CCN(S(C)(=O)=O)CC2)c2cccc(F)c21,"[-0.226605, -0.174095, -0.086522, 0.112071, -0.198768, -0.006793, -0.335587, 1.250497, -0.567, -0.67423, -0.67423, -0.006793, -0.198768, -0.007578, -0.157607, -0.088853, -0.239841, 0.211083, -0.151532, 0.006793, 0.101711, 0.101711, 0.101711, 0.084044, 0.084044, 0.098044, 0.098044, 0.082926, 0.082926, 0.216921, 0.216921, 0.216921, 0.082926, 0.082926, 0.098044, 0.098044, 0.110763, 0.11061, 0.145122]"
O=c1[nH]cnc2c1[nH]c(C)c2[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O,"[-0.704125, 0.518206, -0.36355, 0.260549, -0.488806, 0.157944, -0.070412, -0.26486, 0.266246, -0.409476, -0.226986, 0.10841, -0.252188, 0.058955, 0.084235, -0.626306, 0.14122, -0.575854, 0.161158, -0.633652, 0.39799, 0.11905, 0.368777, 0.141395, 0.144524, 0.136498, 0.110056, 0.333003, 0.387186, 0.1058, 0.082199, 0.061559, 0.438171, 0.075358, 0.439351, 0.073361, 0.445012]"
FC(F)(F)c1c([C@@H]2[N@@H+]3[C@H](C(=O)NC2=O)CCC3)cccc1,"[-0.242858, 0.758636, -0.241231, -0.253637, -0.169748, 0.049948, -0.074132, -0.036968, -0.009284, 0.574628, -0.558935, -0.45873, 0.563275, -0.516402, -0.172269, -0.140904, -0.034636, -0.136619, -0.053055, -0.075675, -0.080034, 0.116745, 0.33553, 0.180118, 0.422159, 0.12278, 0.116993, 0.099952, 0.11168, 0.139705, 0.119344, 0.151731, 0.126426, 0.127898, 0.137569]"
COC(=O)C(C)(NC(=O)OC(C)(C)C)C(F)(F)F,"[-0.13262, -0.224614, 0.578563, -0.530691, 0.034989, -0.398745, -0.512733, 0.765704, -0.630016, -0.381335, 0.455387, -0.433269, -0.433269, -0.433269, 0.713875, -0.242608, -0.242608, -0.242608, 0.121252, 0.121252, 0.121252, 0.144575, 0.144575, 0.144575, 0.359228, 0.125906, 0.125906, 0.125906, 0.125906, 0.125906, 0.125906, 0.125906, 0.125906, 0.125906]"
O=C1N(c2cc3c(cc2)OCO3)C(=O)[C@@H]2[C@@]3(C)O[C@](C)(C=C3)[C@H]12,"[-0.548072, 0.556813, -0.247535, 0.177469, -0.273868, 0.174028, 0.157339, -0.182687, -0.18486, -0.270295, 0.219842, -0.269495, 0.556813, -0.548072, -0.226619, 0.357217, -0.419745, -0.428282, 0.357217, -0.419745, -0.197705, -0.197705, -0.226619, 0.164281, 0.150902, 0.131025, 0.092701, 0.092701, 0.155337, 0.137514, 0.137514, 0.137514, 0.137514, 0.137514, 0.137514, 0.1586, 0.1586, 0.155337]"
C=C(c1ccccc1)c1nnc([C@H]([NH3+])CCCC)o1,"[-0.271424, 0.007222, 0.062394, -0.14762, -0.088409, -0.101542, -0.088409, -0.14762, 0.355668, -0.34503, -0.323019, 0.337192, 0.101919, -0.458191, -0.19224, -0.128313, -0.071049, -0.327655, -0.210149, 0.156186, 0.156186, 0.117335, 0.11056, 0.110446, 0.11056, 0.117335, 0.147562, 0.407053, 0.407053, 0.407053, 0.105299, 0.105299, 0.074765, 0.074765, 0.066152, 0.066152, 0.098837, 0.098837, 0.098837]"
COC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)o1,"[-0.136445, -0.214274, 0.570366, -0.543636, 0.135374, -0.336449, 0.509941, -0.597455, -0.005656, -0.224356, 0.586922, -0.609354, -0.409041, 0.266962, -0.189892, -0.123046, 0.065461, -0.12085, 0.105953, -0.113104, -0.254059, -0.127285, 0.122724, 0.122724, 0.122724, 0.230396, 0.178867, 0.178867, 0.364428, 0.132419, 0.141124, 0.169647]"
Nc1ncnc(Sc2cccc3cccnc23)c1N,"[-0.668023, 0.415626, -0.565657, 0.253838, -0.494678, 0.141742, -0.135607, 0.001776, -0.113621, -0.086584, -0.101538, 0.032378, -0.101538, -0.15147, 0.122024, -0.384679, 0.162145, 0.083332, -0.664565, 0.376756, 0.376756, 0.083774, 0.123507, 0.121235, 0.126286, 0.126286, 0.129682, 0.093952, 0.348432, 0.348432]"
Cn1nc(Sc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,"[-0.242964, 0.058664, -0.180793, 0.011917, -0.075608, 0.061313, -0.13649, -0.185171, 0.160875, 0.154529, -0.223855, -0.264369, 0.01362, 0.017338, -0.260864, 0.484681, -0.572563, -0.138431, -0.209581, 0.552709, -0.632371, 0.134618, 0.134618, 0.134618, 0.120977, 0.142595, 0.149616, 0.097607, 0.097607, 0.097607, 0.097607, 0.133315, 0.133315, 0.133315]"
CC(=O)Nc1ccc(-c2oc(N)c(C#N)c2C)cc1,"[-0.486144, 0.678994, -0.72731, -0.421912, 0.239382, -0.20228, -0.115033, 0.017249, 0.066409, -0.23207, 0.471339, -0.651707, -0.295164, 0.389225, -0.637204, 0.040756, -0.341835, -0.115033, -0.20228, 0.164916, 0.164916, 0.164916, 0.357661, 0.131315, 0.11542, 0.402121, 0.402121, 0.124833, 0.124833, 0.124833, 0.11542, 0.131315]"
O=C1O[C@@H](CO)[C@H]2N1c1c(cc(-c3cnc([C@@H](O)C)cc3)cc1)OC2,"[-0.641204, 0.704096, -0.34143, 0.140132, 0.069365, -0.628895, 0.044013, -0.238911, 0.085479, 0.183521, -0.246557, 0.067709, 0.015592, 0.068783, -0.447878, 0.188879, 0.247166, -0.646898, -0.408932, -0.177152, -0.074878, -0.154261, -0.157259, -0.259021, -0.000857, 0.093963, 0.074854, 0.074854, 0.444413, 0.099096, 0.141702, 0.092794, 0.056434, 0.430697, 0.124626, 0.124626, 0.124626, 0.140671, 0.127499, 0.115459, 0.131027, 0.106028, 0.106028]"
O=C1N=C([O-])C(c2cccs2)(c2cccs2)N1,"[-0.758358, 0.74958, -0.831214, 0.568299, -0.643918, 0.130368, -0.038933, -0.161084, -0.115311, -0.197104, 0.057129, -0.038933, -0.161084, -0.115311, -0.197104, 0.057129, -0.51486, 0.132926, 0.128477, 0.162625, 0.132926, 0.128477, 0.162625, 0.362659]"
CC1(C)C(C)(C(=O)[O-])C12CCC2C(=O)NCc1ccco1,"[-0.368325, 0.142739, -0.368325, -0.075097, -0.340446, 0.710627, -0.840175, -0.824695, 0.041627, -0.171781, -0.139628, -0.136404, 0.581092, -0.70924, -0.411362, -0.055252, 0.192201, -0.249701, -0.208241, 0.019675, -0.180755, 0.109189, 0.109189, 0.109189, 0.109189, 0.109189, 0.109189, 0.111828, 0.111828, 0.111828, 0.081534, 0.081534, 0.084442, 0.084442, 0.094485, 0.339392, 0.09876, 0.09876, 0.163547, 0.147844, 0.126112]"
P(=O)(OC)(OC)C(Nc1ccc(C([O-])=O)cc1)c1ccccc1,"[1.151355, -0.717088, -0.366604, -0.08573, -0.388613, -0.082678, -0.142797, -0.383947, 0.226885, -0.237466, -0.073898, -0.03315, 0.614644, -0.712581, -0.710096, -0.077213, -0.234486, 0.075426, -0.117189, -0.082198, -0.106392, -0.089117, -0.131172, 0.096383, 0.09467, 0.082834, 0.095035, 0.084058, 0.084642, 0.106389, 0.250649, 0.079876, 0.094982, 0.09558, 0.076959, 0.102009, 0.08802, 0.085893, 0.087107, 0.099018]"
Cc1cnn(C)c1C(=O)N(CC[NH+](C)C)c1nc2ccccc2s1,"[-0.352159, 0.060594, -0.065411, -0.383035, 0.223665, -0.265553, -0.129949, 0.517737, -0.557572, -0.184701, -0.044601, -0.072719, 0.075383, -0.238929, -0.238929, 0.272739, -0.43945, 0.188185, -0.16156, -0.095996, -0.095412, -0.128943, -0.012207, -0.004336, 0.128451, 0.128451, 0.128451, 0.14901, 0.135811, 0.135811, 0.135811, 0.117129, 0.117129, 0.126136, 0.126136, 0.339203, 0.145398, 0.145398, 0.145398, 0.145398, 0.145398, 0.145398, 0.131788, 0.114283, 0.116205, 0.13097]"
CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cncc(F)c2)C1,"[-0.427591, 0.45573, -0.438426, -0.433418, -0.356472, 0.70521, -0.672228, -0.264652, -0.063841, 0.159802, -0.576567, 1.198037, -0.625051, -0.606038, -0.131089, 0.085261, -0.330149, -0.002562, 0.274765, -0.145462, -0.159207, -0.08909, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.100472, 0.100472, 0.078541, 0.37115, 0.122737, 0.146452, 0.184846, 0.100472, 0.100472]"
C[NH2+]CC(O)CN(c1ccccc1)c1ccccc1,"[-0.199149, -0.1357, -0.069127, 0.202829, -0.59622, -0.113262, -0.217464, 0.166885, -0.170677, -0.082256, -0.108175, -0.080796, -0.171963, 0.190749, -0.198673, -0.080946, -0.146158, -0.081866, -0.212443, 0.123509, 0.125493, 0.129202, 0.363469, 0.371492, 0.121024, 0.114731, 0.048235, 0.389478, 0.083832, 0.103957, 0.124425, 0.110259, 0.109206, 0.106356, 0.125754, 0.113439, 0.106473, 0.105303, 0.106678, 0.122099]"
COC(COc1cccc(Br)c1)OC,"[-0.129403, -0.336789, 0.317215, -0.036093, -0.260963, 0.292428, -0.228431, -0.04986, -0.192111, 0.14423, -0.146189, -0.294145, -0.344167, -0.125763, 0.10012, 0.10012, 0.10012, 0.051879, 0.098887, 0.098887, 0.138169, 0.119835, 0.129143, 0.152517, 0.10012, 0.10012, 0.10012]"
NC(=O)C1=C(O)N(CC(=O)C2=NC=CC2)C(C(F)(F)F)=CC1,"[-0.687904, 0.602155, -0.711114, -0.340902, 0.425671, -0.503361, -0.113053, -0.183408, 0.417472, -0.499431, 0.154314, -0.347234, 0.002071, -0.08313, -0.234454, -0.074465, 0.738568, -0.239789, -0.239789, -0.239789, -0.128762, -0.0786, 0.385683, 0.385683, 0.407742, 0.136374, 0.136374, 0.124289, 0.140709, 0.165094, 0.165094, 0.137077, 0.090407, 0.090407]"
Cc1cccc(C)c1C([NH3+])c1nnc(C(O)CO)o1,"[-0.390628, 0.132051, -0.170487, -0.072376, -0.170487, 0.132051, -0.390628, -0.112369, 0.074709, -0.457575, 0.335104, -0.324139, -0.331267, 0.320609, 0.129764, -0.592629, 0.075848, -0.615997, -0.202897, 0.130948, 0.130948, 0.130948, 0.115486, 0.1119, 0.115486, 0.130948, 0.130948, 0.130948, 0.155177, 0.405741, 0.405741, 0.405741, 0.09926, 0.449208, 0.073645, 0.073645, 0.434626]"
CC1CC(C[NH3+])(CO)CC(C)[NH+]1Cc1ccccc1,"[-0.396543, 0.162857, -0.250542, 0.081079, -0.003915, -0.44143, 0.053465, -0.58015, -0.250542, 0.162857, -0.396543, -0.07403, -0.095938, 0.072654, -0.150864, -0.089396, -0.101266, -0.089396, -0.150864, 0.131596, 0.131596, 0.131596, 0.104712, 0.111066, 0.111066, 0.100948, 0.100948, 0.391422, 0.391422, 0.391422, 0.069523, 0.069523, 0.435111, 0.111066, 0.111066, 0.104712, 0.131596, 0.131596, 0.131596, 0.306535, 0.136114, 0.136114, 0.117818, 0.110442, 0.109642, 0.110442, 0.117818]"
O=c1cc(Br)[nH]c(Br)c1,"[-0.698196, 0.513705, -0.351621, 0.281865, -0.059298, -0.299692, 0.281865, -0.059168, -0.351621, 0.180078, 0.382003, 0.180078]"
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]"
N#CC1CN(C(=O)c2ccc(Oc3ccccc3)o2)CC[NH+]1C1CC1,"[-0.434143, 0.309033, 0.03754, -0.089358, -0.151926, 0.463145, -0.633334, 0.036105, -0.141494, -0.323498, 0.410651, -0.244581, 0.258362, -0.215122, -0.068741, -0.12087, -0.071022, -0.210506, -0.201581, -0.071423, -0.077646, -0.035927, 0.048826, -0.250122, -0.246347, 0.183986, 0.13926, 0.13926, 0.175727, 0.1891, 0.139715, 0.114768, 0.110313, 0.114768, 0.139715, 0.119126, 0.119126, 0.145962, 0.145962, 0.340965, 0.142905, 0.14083, 0.14083, 0.14083, 0.14083]"
O=C1NC(=O)N(c2ccccc2F)C(=O)C1C(=O)NC1CCCCC1,"[-0.574509, 0.645992, -0.486574, 0.697335, -0.596753, -0.264541, 0.056629, -0.137748, -0.108559, -0.055932, -0.223679, 0.232027, -0.138181, 0.582539, -0.539152, -0.403711, 0.597434, -0.661783, -0.418795, 0.178061, -0.185582, -0.1167, -0.129255, -0.116034, -0.188333, 0.411611, 0.145494, 0.120472, 0.121025, 0.157838, 0.243089, 0.35733, 0.055582, 0.080487, 0.086735, 0.069315, 0.069398, 0.068796, 0.066018, 0.06945, 0.068561, 0.079598, 0.085008]"
[O-][N+](=O)c1c(NC)ccc(-c2c(N)nc(N)nc2CC)c1,"[-0.472138, 0.602128, -0.518843, -0.059561, 0.229206, -0.265188, -0.178576, -0.206892, -0.072318, 0.072292, -0.263644, 0.474789, -0.660415, -0.682416, 0.617667, -0.718732, -0.618801, 0.304394, -0.140085, -0.312478, -0.157278, 0.321501, 0.111714, 0.111714, 0.111714, 0.135539, 0.12812, 0.369917, 0.369917, 0.374584, 0.374584, 0.093777, 0.093777, 0.099207, 0.099207, 0.099207, 0.132411]"
CCOC(=O)c1cnn2c1nnc1c(OC)cc(OC)cc21,"[-0.364316, 0.124747, -0.278897, 0.635456, -0.643582, -0.247876, 0.049571, -0.314786, 0.122925, 0.242041, -0.262955, -0.167549, -0.009383, 0.280957, -0.20902, -0.129158, -0.377441, 0.355352, -0.186593, -0.140056, -0.341273, 0.164411, 0.118427, 0.118427, 0.118427, 0.071625, 0.071625, 0.160446, 0.119566, 0.119566, 0.119566, 0.164109, 0.119225, 0.119225, 0.119225, 0.15797]"
O=C1C=C2[C@](C)([C@H]3O[C@@]13C(=O)C)[C@@H](C)CC[C@H]2O,"[-0.524026, 0.472738, -0.302672, 0.087521, 0.068494, -0.378103, 0.075575, -0.307274, -0.022834, 0.555854, -0.540907, -0.485932, 0.03238, -0.369873, -0.146488, -0.208474, 0.230098, -0.630917, 0.143729, 0.128583, 0.130607, 0.124546, 0.129257, 0.166127, 0.168865, 0.15611, 0.060956, 0.117153, 0.113102, 0.111127, 0.081458, 0.079292, 0.097879, 0.083531, 0.06396, 0.438557]"
[O-]C(=O)/C(O)=C/C(=O)c1cc(NC(=O)Cc2ccccc2)ccc1,"[-0.775586, 0.663365, -0.775037, 0.295304, -0.458948, -0.45154, 0.475232, -0.577984, -0.010031, -0.201654, 0.23455, -0.438189, 0.629792, -0.696804, -0.327356, 0.125924, -0.166717, -0.0958, -0.113141, -0.094975, -0.162994, -0.179357, -0.071755, -0.127542, 0.424597, 0.159108, 0.137751, 0.364574, 0.14638, 0.131775, 0.116915, 0.107368, 0.108062, 0.107434, 0.117631, 0.140044, 0.118229, 0.121375]"
O=C([O-])CCc1cccn(CC2CCCO2)c1=O,"[-0.86839, 0.75038, -0.824726, -0.277009, -0.121545, -0.05105, -0.076279, -0.199061, 0.0174, -0.061952, -0.111267, 0.197594, -0.187318, -0.149651, 0.078066, -0.376996, 0.451006, -0.687867, 0.109959, 0.109959, 0.082979, 0.082979, 0.126235, 0.132532, 0.131958, 0.106608, 0.106608, 0.045591, 0.092857, 0.092857, 0.083723, 0.083723, 0.055048, 0.055048]"
s1c2c(cccc2)cc1[C@@H](N(O)C(=O)NC(=O)N)C,"[-0.018162, 0.010158, 0.063647, -0.137541, -0.111789, -0.100047, -0.141918, -0.230806, 0.006298, 0.132016, -0.102321, -0.455079, 0.654344, -0.623396, -0.535488, 0.801978, -0.749343, -0.752873, -0.389413, 0.119069, 0.105641, 0.110648, 0.12429, 0.150285, 0.08123, 0.425517, 0.375019, 0.411444, 0.411444, 0.121716, 0.121716, 0.121716]"
Nc1nc2c(c(N3CC[NH2+]CC3)n1)S(=O)CCC2,"[-0.665779, 0.638579, -0.596229, 0.347333, -0.316099, 0.395172, -0.238963, -0.058499, -0.018922, -0.182178, -0.018922, -0.058499, -0.558676, 0.570843, -0.730417, -0.241541, -0.098939, -0.210748, 0.392029, 0.392029, 0.094008, 0.094008, 0.111238, 0.111238, 0.370318, 0.370318, 0.111238, 0.111238, 0.094008, 0.094008, 0.140489, 0.140489, 0.093944, 0.093944, 0.11397, 0.11397]"
S[C@@H](C(=O)NCCC(C)C)[C@@H]([NH3+])Cc1ccccc1,"[-0.253915, -0.154579, 0.556895, -0.69442, -0.40056, 0.020637, -0.189112, 0.130513, -0.365803, -0.366884, 0.184339, -0.455159, -0.253396, 0.098236, -0.149635, -0.090086, -0.110314, -0.090534, -0.159862, 0.213245, 0.159257, 0.365572, 0.086253, 0.066679, 0.078047, 0.086648, 0.041854, 0.10076, 0.100767, 0.104101, 0.103847, 0.09882, 0.104318, 0.080271, 0.400638, 0.38855, 0.37461, 0.12509, 0.116998, 0.112375, 0.105532, 0.107464, 0.105547, 0.116392]"
Clc1c(C2C[NH2+]CCC2)nc2n(ncc2-c2cnn(C)c2)c1N,"[-0.048843, -0.155124, 0.218562, -0.055198, -0.034137, -0.183345, -0.002455, -0.154072, -0.161936, -0.464876, 0.24979, 0.039588, -0.387453, -0.006095, -0.125641, -0.015453, -0.048823, -0.45249, 0.243998, -0.26502, -0.146934, 0.363151, -0.605115, 0.093431, 0.092918, 0.109737, 0.367712, 0.370958, 0.106693, 0.100176, 0.090861, 0.100353, 0.070904, 0.093522, 0.146868, 0.118404, 0.125735, 0.145124, 0.126361, 0.166022, 0.387143, 0.385001]"
P([O-])([O-])(=O)C1N(C(=O)C([NH3+])CC(C)C)CCC1,"[1.269042, -0.976392, -0.962153, -0.960236, -0.13383, -0.154525, 0.439685, -0.595448, 0.084605, -0.43811, -0.234566, 0.129872, -0.367662, -0.363988, 0.000259, -0.131167, -0.119868, 0.057989, 0.0917, 0.337789, 0.361011, 0.355691, 0.096143, 0.107066, 0.035519, 0.109917, 0.111583, 0.102836, 0.105445, 0.103427, 0.109675, 0.067136, 0.064189, 0.076743, 0.073146, 0.068904, 0.078573]"
COC(=O)C(c1ccccc1)[NH+]1CCC=C(c2nnn[n-]2)C1,"[-0.132346, -0.227271, 0.577388, -0.547809, -0.09528, 0.042937, -0.13735, -0.082483, -0.092662, -0.082483, -0.13735, -0.018903, -0.044713, -0.141918, -0.098274, -0.019415, 0.293129, -0.408614, -0.246799, -0.246799, -0.408614, -0.066159, 0.120441, 0.120441, 0.120441, 0.173728, 0.130168, 0.113886, 0.114578, 0.113886, 0.130168, 0.324113, 0.129678, 0.129678, 0.11534, 0.11534, 0.115372, 0.127264, 0.127264]"
COC(C(=O)Nc1ccon1)(c1ccccc1)c1ccccc1,"[-0.122438, -0.298303, 0.094686, 0.528393, -0.574013, -0.409437, 0.384415, -0.322856, 0.081056, -0.045392, -0.401178, 0.006202, -0.124967, -0.08821, -0.095207, -0.08821, -0.124967, 0.006202, -0.124967, -0.08821, -0.095207, -0.08821, -0.124967, 0.097291, 0.097291, 0.097291, 0.34256, 0.199472, 0.16186, 0.114835, 0.110249, 0.109841, 0.110249, 0.114835, 0.114835, 0.110249, 0.109841, 0.110249, 0.114835]"
Brc1ccc2c(c1)CN(C1=NCCN1)C2,"[-0.151165, 0.112472, -0.153447, -0.11498, 0.039996, 0.064085, -0.190466, -0.051428, -0.202601, 0.480969, -0.692119, 0.028313, 0.016201, -0.487769, -0.04936, 0.131982, 0.128817, 0.142399, 0.091527, 0.091527, 0.066047, 0.066047, 0.066862, 0.066862, 0.333799, 0.082712, 0.082712]"
O=C1c2c(cccc2)C2=C(C[C@H]3[C@@H](O2)C=CC3)C1=O,"[-0.483578, 0.371929, -0.068, -0.008143, -0.107433, -0.053304, -0.087259, -0.066028, 0.250159, -0.181094, -0.14907, -0.026642, 0.194554, -0.195356, -0.211707, -0.081285, -0.155244, 0.341659, -0.549, 0.128111, 0.125194, 0.123825, 0.12184, 0.095425, 0.095425, 0.073143, 0.064595, 0.133546, 0.119083, 0.092327, 0.092327]"
COCCn1cncc1Cn1sc2ccccc2c1=O,"[-0.133022, -0.29858, 0.041744, -0.084197, -0.003054, 0.100994, -0.536053, -0.071445, 0.053731, -0.066213, -0.182538, 0.083187, 0.03276, -0.13284, -0.058837, -0.107088, -0.074078, -0.101768, 0.487639, -0.627301, 0.095256, 0.095256, 0.095256, 0.068956, 0.068956, 0.10824, 0.10824, 0.146498, 0.12814, 0.129297, 0.129297, 0.13857, 0.122611, 0.118694, 0.123696]"
CN(C)c1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)[O-],"[-0.220991, -0.127109, -0.220991, 0.078462, 0.182948, 0.030437, -0.13502, -0.098197, -0.104, -0.098197, -0.13502, -0.481999, 0.191145, -0.126415, -0.206261, 0.305071, -0.163937, -0.27736, 0.04798, -0.122026, 0.711884, -0.792559, -0.795784, 0.098364, 0.098364, 0.098364, 0.098364, 0.098364, 0.098364, 0.11286, 0.107856, 0.107152, 0.107856, 0.11286, 0.123424, 0.150276, 0.145476]"
COc1ccccc1C(C[NH3+])S(=O)(=O)c1cccs1,"[-0.135486, -0.207605, 0.225377, -0.230911, -0.056328, -0.129652, -0.114325, -0.074428, -0.197332, 0.03964, -0.423854, 1.117099, -0.65006, -0.643387, -0.23989, -0.062536, -0.105178, -0.14217, 0.166027, 0.109669, 0.109669, 0.109669, 0.132495, 0.114645, 0.111016, 0.116153, 0.154994, 0.120056, 0.120056, 0.395886, 0.395886, 0.395886, 0.146667, 0.143949, 0.188304]"
BrC(Br)(Br)C([O-])=O,"[-0.084406, 0.084945, -0.103658, -0.085919, 0.674199, -0.755096, -0.730065]"
COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2c1,"[-0.134488, -0.224585, 0.30302, -0.233185, -0.05865, -0.122896, 0.368638, -0.416734, -0.52855, 0.572014, -0.43534, 0.567781, -0.577525, 0.32817, -0.394788, -0.155433, -0.327853, 0.554138, -0.707991, -0.449774, -0.583111, 0.281218, -0.329586, 0.110884, 0.110884, 0.110884, 0.140255, 0.118607, 0.142791, 0.142791, 0.142791, 0.379195, 0.135597, 0.135597, 0.135597, 0.116354, 0.116354, 0.116354, 0.403963, 0.146613]"
O=C(NC[C@H]1[N@H+](CC)CCC1)c1c(OC)ccc(CCC)c1O,"[-0.621709, 0.567446, -0.385306, -0.037853, 0.086675, 0.002328, -0.004973, -0.354382, -0.043884, -0.133034, -0.174462, -0.325716, 0.269292, -0.19812, -0.133074, -0.283119, -0.078094, -0.0441, -0.149305, -0.065926, -0.327659, 0.300192, -0.519134, 0.317219, 0.083415, 0.108925, 0.095829, 0.32723, 0.116279, 0.094484, 0.115042, 0.13034, 0.124599, 0.116977, 0.109081, 0.093575, 0.086863, 0.099514, 0.095556, 0.105966, 0.114014, 0.10709, 0.126845, 0.113889, 0.083054, 0.071509, 0.061543, 0.063186, 0.094017, 0.09839, 0.099365, 0.400122]"
O1C2(c3c(cccc3)CC1OCC)CC[NH+](Cc1ccccc1)CC2,"[-0.407247, 0.280449, -0.054114, 0.091406, -0.155435, -0.09588, -0.108449, -0.138196, -0.273137, 0.378761, -0.376924, 0.119484, -0.366882, -0.249726, -0.026506, -0.002472, -0.099264, 0.060644, -0.148109, -0.090797, -0.100346, -0.08925, -0.144334, -0.038359, -0.230224, 0.115349, 0.104678, 0.107812, 0.120902, 0.117657, 0.116322, 0.031878, 0.053176, 0.049767, 0.117322, 0.115486, 0.112681, 0.118164, 0.11621, 0.115004, 0.121894, 0.31978, 0.127662, 0.137511, 0.12629, 0.110602, 0.11147, 0.109338, 0.120759, 0.109918, 0.118684, 0.117835, 0.120754]"
CC(C)(C)OC(=O)N1CCc2noc(C(=O)[O-])c21,"[-0.432334, 0.454401, -0.432334, -0.432334, -0.353743, 0.695936, -0.613644, -0.200464, -0.000409, -0.189581, 0.196198, -0.32854, -0.074524, -0.008569, 0.686783, -0.801249, -0.771564, 0.013301, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.127191, 0.092656, 0.092656, 0.131321, 0.131321]"
Cc1ncc(C(O)c2ccc(Cl)cc2)c2c1OC(C)(C)OC2,"[-0.39419, 0.237323, -0.456454, 0.031321, -0.03316, 0.192727, -0.62594, 0.017949, -0.111908, -0.159255, 0.151634, -0.157664, -0.159255, -0.111908, -0.052559, 0.133479, -0.304373, 0.545956, -0.473403, -0.473403, -0.37552, 0.051684, 0.131597, 0.131597, 0.131597, 0.084469, 0.054328, 0.450264, 0.117961, 0.135703, 0.135703, 0.117961, 0.143605, 0.143605, 0.143605, 0.143605, 0.143605, 0.143605, 0.087056, 0.087056]"
O=C1N(C)[C@@]2(O[C@@H]2c2ccccc2)C(=O)Nc2c1cccc2,"[-0.636359, 0.527888, -0.165747, -0.20574, 0.174291, -0.323619, 0.059241, 0.053565, -0.136088, -0.08929, -0.101722, -0.08929, -0.136088, 0.512285, -0.624537, -0.391971, 0.223571, -0.142711, -0.084975, -0.107944, -0.055803, -0.18622, 0.119966, 0.119966, 0.119966, 0.122867, 0.114695, 0.111112, 0.10977, 0.111112, 0.114695, 0.379506, 0.121403, 0.11927, 0.116526, 0.146412]"
[S+](O)(c1nc2c(n1C)cccc2)Cc1ncccc1,"[0.698981, -0.510493, 0.104614, -0.477084, 0.164773, 0.099751, 0.045605, -0.252398, -0.178275, -0.069014, -0.104117, -0.14506, -0.349427, 0.275677, -0.433603, 0.114527, -0.140675, -0.017912, -0.187597, 0.507866, 0.149013, 0.137905, 0.142876, 0.139761, 0.120566, 0.118526, 0.134265, 0.209722, 0.203823, 0.096364, 0.134252, 0.127613, 0.139176]"
CCC(O)(C[NH2+]C1CC1)c1ccc(OC)c(OC)c1,"[-0.320186, -0.166407, 0.292703, -0.620479, -0.110759, -0.183516, 0.098332, -0.253637, -0.253637, -0.000534, -0.142388, -0.218975, 0.141043, -0.193697, -0.134619, 0.163687, -0.235727, -0.119379, -0.25266, 0.105232, 0.105232, 0.105232, 0.089707, 0.089707, 0.444862, 0.11981, 0.11981, 0.357545, 0.357545, 0.103655, 0.134411, 0.134411, 0.134411, 0.134411, 0.107369, 0.131298, 0.10039, 0.10039, 0.10039, 0.10039, 0.10039, 0.10039, 0.133846]"
S(=O)(=O)(Cc1c([NH+]=C(N)N)cc(C([O-])=O)cc1)C,"[1.248707, -0.652152, -0.687711, -0.380088, 0.042582, 0.194813, -0.46143, 0.695271, -0.687876, -0.690192, -0.199758, -0.030715, 0.696462, -0.811029, -0.824782, -0.113088, -0.128653, -0.564307, 0.193687, 0.192056, 0.307544, 0.411554, 0.410397, 0.403926, 0.429143, 0.113317, 0.112534, 0.128946, 0.214597, 0.216806, 0.21944]"
[NH3+]Cc1ccc(F)c(S(=O)(=O)Nc2ccccn2)c1,"[-0.448576, -0.003017, 0.052634, -0.076146, -0.214311, 0.321143, -0.138628, -0.240112, 1.232934, -0.615502, -0.615502, -0.578958, 0.41244, -0.220257, -0.014801, -0.16954, 0.11543, -0.477107, -0.094027, 0.401458, 0.401458, 0.401458, 0.119936, 0.119936, 0.151868, 0.175835, 0.380689, 0.13342, 0.120316, 0.126964, 0.092419, 0.146146]"
Nn1ncc2ccc(I)cc12,"[-0.630422, 0.273971, -0.397477, -0.039645, -0.029222, -0.088385, -0.159583, 0.078775, -0.109096, -0.207525, 0.091379, 0.346297, 0.346297, 0.141991, 0.127775, 0.12316, 0.131711]"
COC(=O)C1CC=CCC1C(=O)c1cn(C)c2ccccc12,"[-0.128861, -0.234459, 0.622168, -0.620125, -0.127836, -0.130404, -0.127417, -0.128886, -0.132472, -0.108217, 0.452694, -0.550305, -0.203275, -0.030865, 0.062546, -0.234336, 0.092438, -0.185562, -0.102817, -0.123281, -0.129737, -0.001167, 0.112852, 0.112852, 0.112852, 0.116309, 0.086809, 0.086809, 0.100343, 0.100012, 0.086003, 0.086003, 0.093992, 0.153397, 0.127154, 0.127154, 0.127154, 0.125062, 0.10751, 0.107198, 0.100711]"
CCc1[nH]c2nc(C)nn2c(=O)c1NC(=O)Nc1cccc(F)c1,"[-0.310666, -0.149579, 0.245003, -0.328329, 0.462877, -0.613999, 0.459023, -0.421793, -0.450952, -0.020536, 0.465936, -0.607726, -0.070564, -0.447324, 0.70426, -0.683923, -0.457894, 0.292606, -0.246652, -0.043659, -0.279809, 0.317955, -0.172582, -0.357032, 0.110987, 0.110987, 0.110987, 0.113976, 0.113976, 0.400232, 0.153372, 0.153372, 0.153372, 0.367874, 0.369182, 0.125315, 0.115346, 0.143034, 0.173346]"
CC(C)Cn1c(CC(=O)[O-])cc(=O)n2nc(C3CCC3)cc12,"[-0.364943, 0.105999, -0.364943, -0.070963, -0.091384, 0.299763, -0.364009, 0.757695, -0.816237, -0.828779, -0.424984, 0.546578, -0.665748, 0.011419, -0.479455, 0.234119, -0.015401, -0.155427, -0.129771, -0.155427, -0.381542, 0.249891, 0.108289, 0.108289, 0.108289, 0.053462, 0.108289, 0.108289, 0.108289, 0.109498, 0.109498, 0.146302, 0.146302, 0.163527, 0.076307, 0.081738, 0.081738, 0.073649, 0.073649, 0.081738, 0.081738, 0.174668]"
Cc1cc(=O)oc2c(-c3ccccc3)nnc(Cl)c12,"[-0.399841, 0.273184, -0.339076, 0.644269, -0.589059, -0.225855, 0.234958, 0.111377, 0.025255, -0.122776, -0.093288, -0.086094, -0.093288, -0.122776, -0.205587, -0.301403, 0.261936, -0.052911, -0.122969, 0.146379, 0.146379, 0.146379, 0.192717, 0.115927, 0.114387, 0.111464, 0.114387, 0.115927]"
COC(=O)C1N=CC(c2ccccc2)=C1n1cccc1,"[-0.132433, -0.238531, 0.617105, -0.582643, -0.068281, -0.481863, 0.129799, -0.095073, 0.081726, -0.144699, -0.089777, -0.103815, -0.089777, -0.144699, 0.116491, 0.043229, -0.094456, -0.187367, -0.187367, -0.094456, 0.119253, 0.119253, 0.119253, 0.169164, 0.134025, 0.114743, 0.110243, 0.108916, 0.110243, 0.114743, 0.12394, 0.139584, 0.139584, 0.12394]"
CC(C)(C)C1NC(=O)CC(C(=O)[O-])N1C(=O)OCc1ccccc1,"[-0.385111, 0.203693, -0.385111, -0.385111, 0.215676, -0.449204, 0.635137, -0.741119, -0.316445, 0.0196, 0.679258, -0.741014, -0.82632, -0.403706, 0.74859, -0.601301, -0.306913, 0.0287, 0.055287, -0.134942, -0.090593, -0.10145, -0.090593, -0.134942, 0.111411, 0.111411, 0.111411, 0.111411, 0.111411, 0.111411, 0.111411, 0.111411, 0.111411, 0.055365, 0.33963, 0.141513, 0.141513, 0.089826, 0.091828, 0.091828, 0.115452, 0.107863, 0.107105, 0.107863, 0.115452]"
CC(C)C(C(O)c1cccs1)[NH+]1CCCC1C(=O)[O-],"[-0.371552, 0.08799, -0.371552, 0.008859, 0.179139, -0.598142, -0.058515, -0.155061, -0.110017, -0.19101, 0.065093, -0.052778, -0.030573, -0.133054, -0.147769, -0.035878, 0.68095, -0.751307, -0.79694, 0.112962, 0.112962, 0.112962, 0.07108, 0.112962, 0.112962, 0.112962, 0.091855, 0.098166, 0.403103, 0.138176, 0.129167, 0.164124, 0.292235, 0.101126, 0.101126, 0.094835, 0.094835, 0.099012, 0.099012, 0.126492]"
COC(=O)C1(C)CCN(C(=O)NCC(C)c2ccsc2)C1,"[-0.131063, -0.240533, 0.595648, -0.60579, 0.052319, -0.378788, -0.199953, -0.011743, -0.265348, 0.641751, -0.710864, -0.447834, 0.015439, 0.029558, -0.3617, 0.073835, -0.178497, -0.197584, 0.069959, -0.260973, -0.059705, 0.113631, 0.113631, 0.113631, 0.124565, 0.124565, 0.124565, 0.097485, 0.097485, 0.086408, 0.086408, 0.331895, 0.067778, 0.067778, 0.07003, 0.111619, 0.111619, 0.111619, 0.129697, 0.161479, 0.162734, 0.081623, 0.081623]"
O=C([O-])c1onc(Br)c1-c1ccccc1F,"[-0.79728, 0.667304, -0.748132, 0.065716, -0.029818, -0.287776, 0.153207, -0.013101, -0.061102, -0.043367, -0.097302, -0.123177, -0.057824, -0.231368, 0.249994, -0.155675, 0.124824, 0.115489, 0.117044, 0.152343]"
S1c2c(cccc2)C(N2CC[NH+](C)CC2)=Cn2c1ccc2C=NO,"[-0.118966, 0.03891, 0.00153, -0.116373, -0.091892, -0.082961, -0.132054, 0.106406, -0.150028, -0.0621, -0.07352, 0.080626, -0.255669, -0.06946, -0.046002, -0.211073, 0.025798, 0.073252, -0.228572, -0.222466, 0.071606, 0.005408, -0.194823, -0.466795, 0.124155, 0.115522, 0.116703, 0.123899, 0.111924, 0.080918, 0.122178, 0.133824, 0.337921, 0.141555, 0.145738, 0.140338, 0.139113, 0.122897, 0.084429, 0.107581, 0.121135, 0.146537, 0.13314, 0.115562, 0.454149]"
Cc1nn2c(=O)c(=C3C(=O)N(C)c4ccccc43)sc2nc1=O,"[-0.402036, 0.204418, -0.21527, -0.025277, 0.506345, -0.439644, -0.093861, -0.009746, 0.480855, -0.543872, -0.093269, -0.208516, 0.145635, -0.194243, -0.033493, -0.132424, -0.075023, -0.04073, 0.074088, 0.307397, -0.501946, 0.529877, -0.572755, 0.152764, 0.152764, 0.152764, 0.126315, 0.126315, 0.126315, 0.140321, 0.116303, 0.116803, 0.122826]"
CN1CCN(c2ccc(C3OCCO3)c(F)c2)CC1,"[-0.227893, -0.224178, -0.051778, -0.055658, -0.173549, 0.223337, -0.243603, -0.072825, -0.18873, 0.362508, -0.367063, 0.04085, 0.041565, -0.38119, 0.294844, -0.162758, -0.353629, -0.051333, -0.050922, 0.085767, 0.101978, 0.102316, 0.086721, 0.057732, 0.063385, 0.102333, 0.118965, 0.112042, 0.046733, 0.082911, 0.068555, 0.084194, 0.067289, 0.151734, 0.101327, 0.063884, 0.057667, 0.086471]"
O=C(N1[C@H](C#N)CCC1)[C@H]1[NH2+]C[C@@H](c2c(CC)cc(O)cc2C)C1,"[-0.607334, 0.457452, -0.156776, 0.104599, 0.307968, -0.499374, -0.156061, -0.128981, -0.02614, 0.041709, -0.198084, -0.03319, 0.001335, -0.097933, 0.094673, -0.121868, -0.315769, -0.331223, 0.343442, -0.585091, -0.316906, 0.135286, -0.375517, -0.214194, 0.131283, 0.108094, 0.102985, 0.090356, 0.096024, 0.079249, 0.108043, 0.144545, 0.341502, 0.374925, 0.113629, 0.112266, 0.081139, 0.083436, 0.080758, 0.102319, 0.10185, 0.103453, 0.140356, 0.475703, 0.133106, 0.12862, 0.102457, 0.12869, 0.097376, 0.115813]"
Cc1nc2c3c(sc2c(=O)[nH]1)NC(=O)CC3c1ccccc1,"[-0.447675, 0.496274, -0.468757, 0.224883, -0.137423, 0.151371, 0.060456, -0.258598, 0.568271, -0.710011, -0.412348, -0.378351, 0.645556, -0.66396, -0.303354, 0.020886, 0.080871, -0.154188, -0.090526, -0.114461, -0.090526, -0.154188, 0.152739, 0.152739, 0.152739, 0.395908, 0.387328, 0.142355, 0.142355, 0.083227, 0.106912, 0.104184, 0.104215, 0.104184, 0.106912]"
O=C1CCC(=O)N2CCc3c(F)ccc(F)c3C12,"[-0.539105, 0.499087, -0.252642, -0.244509, 0.541778, -0.696911, -0.165582, -0.006764, -0.17392, -0.026261, 0.224527, -0.154618, -0.194704, -0.199308, 0.232975, -0.141021, -0.099193, 0.002519, 0.137162, 0.137162, 0.139838, 0.139838, 0.083992, 0.083992, 0.115596, 0.115596, 0.156425, 0.155911, 0.12814]"
Cc1[nH]n(CC(C)C)c(=O)c1C(=O)Cn1c(=O)cnc2ccccc12,"[-0.410577, 0.360714, -0.235421, -0.052921, -0.083023, 0.103866, -0.363533, -0.363533, 0.474776, -0.630413, -0.377784, 0.498652, -0.563925, -0.16509, -0.093903, 0.482117, -0.643438, -0.006514, -0.325401, 0.129505, -0.138903, -0.10286, -0.053572, -0.185013, 0.130059, 0.152371, 0.152371, 0.152371, 0.373106, 0.089972, 0.089972, 0.059303, 0.105688, 0.105688, 0.105688, 0.105688, 0.105688, 0.105688, 0.136412, 0.136412, 0.136226, 0.125904, 0.11882, 0.121729, 0.137037]"
Clc1nncc(Oc2ccc(Cl)c(Cl)c2)n1,"[-0.054164, 0.43246, -0.312283, -0.097852, -0.082028, 0.441023, -0.258021, 0.264111, -0.200532, -0.100977, 0.073621, -0.111051, 0.112756, -0.098758, -0.244378, -0.433294, 0.18413, 0.153894, 0.149698, 0.181646]"
C[NH+]1CCOC(CNS(=O)(=O)C2=Cc3ccccc3CC2)C1,"[-0.243339, 0.052267, -0.090489, 0.031365, -0.320484, 0.156216, -0.017139, -0.559189, 1.205054, -0.668659, -0.668659, -0.123829, -0.069186, 0.038813, -0.125582, -0.110673, -0.069751, -0.162043, 0.087135, -0.161576, -0.138054, -0.125194, 0.145163, 0.145163, 0.145163, 0.340039, 0.130598, 0.130598, 0.092374, 0.092374, 0.075262, 0.086722, 0.086722, 0.33572, 0.134599, 0.121331, 0.113767, 0.109269, 0.118858, 0.101721, 0.101721, 0.10021, 0.10021, 0.137707, 0.137707]"
CC1CCCN(C(=O)c2cnc(C3CCCO3)nc2Cl)C1,"[-0.363712, 0.063661, -0.160843, -0.138064, -0.034261, -0.13617, 0.497731, -0.670857, -0.181305, 0.15392, -0.385383, 0.379435, 0.125661, -0.175964, -0.148943, 0.078711, -0.360978, -0.471385, 0.3231, -0.065858, -0.051961, 0.108563, 0.108563, 0.108563, 0.055964, 0.077019, 0.077019, 0.086821, 0.086821, 0.078567, 0.078567, 0.13862, 0.072963, 0.098194, 0.098194, 0.086796, 0.086796, 0.051568, 0.051568, 0.086149, 0.086149]"
O=S(=O)(NC1(CO)CCCCC1)c1cnc(Cl)s1,"[-0.640139, 1.233591, -0.640139, -0.612711, 0.268447, 0.052884, -0.561825, -0.191659, -0.11349, -0.127459, -0.11349, -0.191659, -0.248625, 0.109861, -0.382703, 0.215255, -0.006889, 0.179144, 0.35315, 0.054275, 0.054275, 0.422453, 0.084836, 0.084836, 0.063635, 0.063635, 0.065135, 0.065135, 0.063635, 0.063635, 0.084836, 0.084836, 0.163294]"
CCC(c1nc2c3cnn(C)c3ncn2n1)n1nc(C)c(Cl)c1C,"[-0.321316, -0.121576, 0.026552, 0.316617, -0.486779, 0.30623, -0.164524, 0.002592, -0.354449, 0.174146, -0.253763, 0.23418, -0.423172, 0.199067, 0.102418, -0.416031, 0.097707, -0.475764, 0.210219, -0.379869, -0.102102, -0.080461, 0.14534, -0.38433, 0.108446, 0.108446, 0.108446, 0.090009, 0.090009, 0.114181, 0.157512, 0.136749, 0.136749, 0.136749, 0.16239, 0.133309, 0.133309, 0.133309, 0.133151, 0.133151, 0.133151]"
CNC(=O)CS(=O)(=O)c1nnc(N2CCOCC2)n1CC(C)C,"[-0.151932, -0.342722, 0.622037, -0.681333, -0.468992, 1.119235, -0.597869, -0.597869, 0.036031, -0.269925, -0.374384, 0.357788, -0.198711, -0.070996, 0.042751, -0.344375, 0.042751, -0.070996, -0.036784, -0.075365, 0.103508, -0.365544, -0.365544, 0.106133, 0.106133, 0.106133, 0.332391, 0.217528, 0.217528, 0.094329, 0.094329, 0.078745, 0.078745, 0.078745, 0.078745, 0.094329, 0.094329, 0.106037, 0.106037, 0.043556, 0.109244, 0.109244, 0.109244, 0.109244, 0.109244, 0.109244]"
CC1(C)CN(c2nc(C(N)=O)cs2)CC1(C)O,"[-0.381035, 0.130305, -0.381035, -0.078286, -0.108809, 0.284597, -0.539878, 0.092152, 0.630233, -0.677501, -0.72299, -0.284753, 0.024788, -0.098389, 0.338858, -0.433695, -0.640102, 0.116064, 0.116064, 0.116064, 0.116064, 0.116064, 0.116064, 0.083572, 0.083572, 0.397749, 0.397749, 0.188618, 0.092173, 0.092173, 0.128474, 0.128474, 0.128474, 0.428125]"
COc1ccc2nc(C)ccc2c1CC(C)(C)C[NH3+],"[-0.136475, -0.199218, 0.202954, -0.199928, -0.150761, 0.19224, -0.520976, 0.343709, -0.411481, -0.200974, -0.066413, -0.011396, -0.043073, -0.213285, 0.204627, -0.40061, -0.40061, -0.020787, -0.43211, 0.106222, 0.106222, 0.106222, 0.133016, 0.119119, 0.130259, 0.130259, 0.130259, 0.133484, 0.113731, 0.091148, 0.091148, 0.115559, 0.115559, 0.115559, 0.115559, 0.115559, 0.115559, 0.100883, 0.100883, 0.392784, 0.392784, 0.392784]"
O=C1C(C)=C2C=C([C@@](O)(CO)C)CC[C@]2(C)CC1,"[-0.625638, 0.475015, -0.060826, -0.34722, 0.08053, -0.211044, 0.070706, 0.307535, -0.626633, 0.046703, -0.602349, -0.437673, -0.17171, -0.171265, 0.140626, -0.380358, -0.170628, -0.256164, 0.115375, 0.115375, 0.115375, 0.109203, 0.440645, 0.071435, 0.071435, 0.408362, 0.129279, 0.129279, 0.129279, 0.096978, 0.096978, 0.084006, 0.084006, 0.114819, 0.114819, 0.114819, 0.083946, 0.083946, 0.115515, 0.115515]"
CCC(C)n1ncc(C(=O)Nc2nnc3ccccn23)c1C1CC1,"[-0.322463, -0.13425, 0.148767, -0.389693, 0.107952, -0.415445, 9.5e-05, -0.237884, 0.627464, -0.63983, -0.471358, 0.385401, -0.369087, -0.417335, 0.298807, -0.183771, -0.048946, -0.143577, 0.017753, -0.050729, 0.127174, -0.07184, -0.216917, -0.216917, 0.105507, 0.105507, 0.105507, 0.083321, 0.083321, 0.070708, 0.121592, 0.121592, 0.121592, 0.143272, 0.382968, 0.160237, 0.136665, 0.146507, 0.149672, 0.104331, 0.118582, 0.118582, 0.118582, 0.118582]"
CCOC(=O)C1(CCn2cnc3sc(C)cc3c2=O)CCCC1=O,"[-0.363851, 0.126372, -0.273967, 0.606102, -0.59053, -0.098983, -0.188741, -0.033493, -0.0936, 0.220125, -0.465656, 0.179922, 0.018163, 0.120431, -0.366969, -0.205856, -0.149291, 0.504264, -0.628406, -0.159531, -0.104367, -0.278824, 0.503487, -0.53706, 0.119272, 0.118702, 0.121708, 0.07428, 0.072539, 0.103232, 0.099828, 0.110951, 0.094638, 0.138562, 0.134875, 0.133412, 0.141135, 0.148852, 0.098747, 0.098574, 0.080483, 0.088549, 0.136297, 0.145623]"
O(c1c(OC)cc2c3c(ncc2)[C@@](OC)(C[C@@H](O)CO)OCc13)C,"[-0.211048, 0.107986, 0.184127, -0.174444, -0.133646, -0.293553, 0.122476, -0.052168, 0.115451, -0.38533, 0.062245, -0.192848, 0.391837, -0.350204, -0.113187, -0.326715, 0.235615, -0.640971, 0.045914, -0.629732, -0.381403, 0.062609, -0.068296, -0.132764, 0.110876, 0.110876, 0.110876, 0.141662, 0.09216, 0.135284, 0.091484, 0.091484, 0.091484, 0.123977, 0.123977, 0.04939, 0.452584, 0.068726, 0.068726, 0.424968, 0.083596, 0.083596, 0.100775, 0.100775, 0.100775]"
CC(C)c1nc(CO)ncc1-c1cc(F)cc(F)c1,"[-0.352226, 0.056668, -0.352226, 0.252734, -0.455268, 0.384527, 0.036181, -0.616869, -0.469856, 0.129038, -0.067127, 0.13365, -0.309588, 0.346688, -0.160432, -0.378577, 0.346688, -0.160432, -0.309588, 0.109713, 0.109713, 0.109713, 0.061526, 0.109713, 0.109713, 0.109713, 0.073473, 0.073473, 0.44719, 0.114977, 0.161577, 0.193944, 0.161577]"
COc1cc(Br)c(C[NH2+]CC(C)C#N)cc1OC,"[-0.131197, -0.176992, 0.168158, -0.269938, 0.05682, -0.104011, 0.011636, -0.053166, -0.174084, -0.042282, 0.012913, -0.375481, 0.350033, -0.52766, -0.235051, 0.159525, -0.219748, -0.125069, 0.103937, 0.103937, 0.103937, 0.14859, 0.12236, 0.12236, 0.35337, 0.35337, 0.136468, 0.136468, 0.127632, 0.133019, 0.133019, 0.133019, 0.1523, 0.103937, 0.103937, 0.103937]"
CCc1cccc(C)c1NS(=O)(=O)CC(C)C(=O)[O-],"[-0.319972, -0.111295, 0.030586, -0.160895, -0.101561, -0.168615, 0.085661, -0.362099, 0.103395, -0.563392, 1.261633, -0.641442, -0.673963, -0.350551, -0.033716, -0.348251, 0.716699, -0.807139, -0.842602, 0.103746, 0.103746, 0.103746, 0.084522, 0.084522, 0.108287, 0.10811, 0.110256, 0.11815, 0.11815, 0.11815, 0.36788, 0.166526, 0.166526, 0.078897, 0.115435, 0.115435, 0.115435]"
COc1cc(Cl)cc2cc(C(N)=O)c(=O)oc12,"[-0.133872, -0.20516, 0.187894, -0.268676, 0.170363, -0.126973, -0.216122, 0.017385, -0.019138, -0.227172, 0.656489, -0.662208, -0.71187, 0.608245, -0.618158, -0.230786, 0.138563, 0.115632, 0.115632, 0.115632, 0.163658, 0.156106, 0.184994, 0.394772, 0.394772]"
CC[NH2+]C(c1ccccc1)c1nnc(C(C)(C)C)o1,"[-0.356593, 0.049664, -0.204514, 0.007163, 0.029712, -0.135393, -0.083809, -0.088723, -0.083809, -0.135393, 0.330761, -0.314531, -0.358343, 0.356639, 0.188981, -0.382056, -0.382056, -0.382056, -0.20303, 0.125285, 0.125285, 0.125285, 0.089614, 0.089614, 0.365314, 0.365314, 0.175307, 0.122523, 0.114107, 0.113791, 0.114107, 0.122523, 0.122146, 0.122146, 0.122146, 0.122146, 0.122146, 0.122146, 0.122146, 0.122146, 0.122146]"
[O-][N+](=O)c1ccc(C(O)C([n+]2ccccc2)C([O-])=O)cc1,"[-0.427557, 0.601015, -0.428072, 0.047042, -0.094358, -0.132302, 0.061778, 0.17504, -0.609244, -0.140514, 0.079675, 0.049795, -0.117453, 0.010469, -0.110545, 0.056719, 0.685018, -0.721635, -0.767243, -0.106288, -0.104499, 0.139612, 0.140642, 0.070129, 0.395726, 0.162857, 0.170447, 0.164821, 0.147235, 0.160638, 0.167177, 0.130269, 0.143607]"
COc1ccc(C(=O)c2c(Cl)ncnc2Cl)cc1,"[-0.139478, -0.217546, 0.302945, -0.222832, -0.049773, -0.103916, 0.42815, -0.530184, -0.212287, 0.327961, -0.04939, -0.430499, 0.317601, -0.430499, 0.327961, -0.04939, -0.049773, -0.222832, 0.113929, 0.113929, 0.113929, 0.144743, 0.121884, 0.128743, 0.121884, 0.144743]"
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]"
O=C(NN=Cc1cc2c(nccc2)cc1)[C@H]([NH3+])[C@H](CC)C,"[-0.622132, 0.506628, -0.270339, -0.211329, 0.056409, 0.057654, -0.17255, 0.034351, 0.209607, -0.46488, 0.134929, -0.148893, -0.074657, -0.155711, -0.114487, 0.004324, -0.453957, 0.036306, -0.115059, -0.326782, -0.378419, 0.36129, 0.13946, 0.134241, 0.093426, 0.131846, 0.132133, 0.123228, 0.117189, 0.144136, 0.4046, 0.400222, 0.404142, 0.07123, 0.080884, 0.07734, 0.091536, 0.105124, 0.105888, 0.11675, 0.116018, 0.118304]"
Nc1nc([O-])c(Cc2nccs2)c(C(F)(F)F)n1,"[-0.73898, 0.640295, -0.75081, 0.563761, -0.755102, -0.134664, -0.19966, 0.220382, -0.437993, 0.031175, -0.221322, 0.040082, 0.060554, 0.736318, -0.24698, -0.24698, -0.24698, -0.612144, 0.378044, 0.378044, 0.121313, 0.121313, 0.122005, 0.17833]"
ON=Cc1c[n+](CCC[n+]2ccc(C#N)cc2)ccc1,"[-0.427431, -0.125381, -0.000602, 0.043914, -0.003516, 0.104083, -0.067885, -0.171193, -0.08243, 0.139097, 0.047069, -0.135297, 0.125558, 0.304394, -0.417384, -0.131332, 0.053362, 0.041471, -0.10923, -0.0264, 0.456617, 0.13704, 0.191651, 0.141968, 0.140505, 0.10748, 0.107006, 0.145794, 0.148411, 0.191772, 0.202358, 0.196295, 0.185793, 0.183455, 0.165684, 0.137303]"
Brc1cc2c(o1)C(c1ccco1)CO2,"[-0.069799, 0.19426, -0.325817, 0.157074, 0.055848, -0.166972, -0.103788, 0.18482, -0.253862, -0.204397, 0.012415, -0.180885, 0.056604, -0.281017, 0.198094, 0.112263, 0.155053, 0.14901, 0.124854, 0.093122, 0.093122]"
Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCC[NH+](C)C1,"[-0.410223, 0.188131, -0.210417, 0.514151, -0.685806, -0.14045, -0.012759, -0.130981, -0.130981, -0.012759, -0.054136, 0.766931, -0.246408, -0.246408, -0.246408, -0.343699, 0.108968, 0.08283, -0.18361, -0.150699, -0.042072, 0.049865, -0.249607, -0.110013, 0.154129, 0.154129, 0.154129, 0.075839, 0.075839, 0.08406, 0.08406, 0.08406, 0.08406, 0.075839, 0.075839, 0.114349, 0.098769, 0.098769, 0.102004, 0.102004, 0.11745, 0.11745, 0.342636, 0.146555, 0.146555, 0.146555, 0.13074, 0.13074]"
C[NH+]1CCCC1C1CCCN1C(=O)c1cnn(C(C)(C)C)c1,"[-0.256046, 0.050827, -0.040518, -0.138097, -0.185916, 0.064111, 0.077698, -0.186515, -0.133041, -0.01456, -0.174917, 0.522297, -0.678017, -0.169522, -0.02122, -0.37249, 0.133894, 0.331681, -0.41387, -0.41387, -0.41387, -0.075108, 0.146163, 0.146163, 0.146163, 0.332259, 0.110173, 0.110173, 0.092662, 0.092662, 0.101242, 0.101242, 0.094407, 0.074364, 0.096038, 0.096038, 0.088109, 0.088109, 0.077948, 0.077948, 0.143907, 0.126022, 0.126022, 0.126022, 0.126022, 0.126022, 0.126022, 0.126022, 0.126022, 0.126022, 0.157103]"
CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC,"[-0.321706, -0.113305, 0.071493, -0.297625, 0.153213, -0.242032, -0.002258, 0.31586, -0.427796, -0.049737, -0.442193, 0.751318, -0.74447, -0.372145, -0.131105, -0.218095, 0.145188, -0.20024, -0.133197, 0.101233, 0.101233, 0.101233, 0.075328, 0.075328, 0.061723, 0.061723, 0.136466, 0.134269, 0.134269, 0.134269, 0.095098, 0.095098, 0.392151, 0.10955, 0.130572, 0.10643, 0.10643, 0.10643]"
CNS(=O)(=O)c1ccc2c(S(=O)(=O)NC)c(OC)ccc2c1,"[-0.151419, -0.521274, 1.202171, -0.664425, -0.664425, -0.134858, -0.072856, -0.14126, 0.116583, -0.312988, 1.235358, -0.656535, -0.656535, -0.51525, -0.149615, 0.300179, -0.183081, -0.138399, -0.212157, -0.057844, 0.047315, -0.09513, 0.103392, 0.103392, 0.103392, 0.373741, 0.128829, 0.131527, 0.363767, 0.103392, 0.103392, 0.103392, 0.120058, 0.120058, 0.120058, 0.16049, 0.145959, 0.141605]"
CCOC(=O)C(C)(C)n1c(=O)oc2cccc(N)c12,"[-0.36483, 0.121932, -0.253079, 0.555533, -0.609776, 0.208977, -0.412183, -0.412183, -0.264782, 0.680011, -0.589289, -0.267845, 0.197016, -0.262295, -0.066372, -0.255388, 0.267412, -0.65737, -0.054339, 0.11972, 0.11972, 0.11972, 0.075286, 0.075286, 0.139162, 0.139162, 0.139162, 0.139162, 0.139162, 0.139162, 0.145629, 0.110376, 0.128782, 0.354681, 0.354681]"
Cc1oc2ncnc(NC(=O)CC3OCCc4ccsc43)c2c1C,"[-0.40569, 0.238646, -0.229875, 0.405393, -0.522691, 0.282171, -0.486465, 0.433617, -0.428511, 0.638111, -0.596357, -0.362761, 0.215092, -0.348812, 0.071146, -0.195416, 0.065944, -0.170825, -0.192988, 0.053042, -0.126979, -0.23094, -0.000703, -0.354888, 0.146266, 0.146266, 0.146266, 0.09566, 0.320766, 0.155488, 0.155488, 0.046627, 0.068242, 0.068242, 0.100153, 0.100153, 0.135652, 0.162682, 0.134262, 0.134262, 0.134262]"
Cn1c(=O)oc2cc(Nc3nc4ccccc4c4nncn34)ccc12,"[-0.199956, -0.109567, 0.661522, -0.657759, -0.27849, 0.19558, -0.293347, 0.248695, -0.40185, 0.485831, -0.493935, 0.227646, -0.1762, -0.070425, -0.108848, -0.092653, -0.084908, 0.289746, -0.387538, -0.321922, 0.106577, -0.120445, -0.205136, -0.148705, 0.051395, 0.129413, 0.129413, 0.129413, 0.190768, 0.369048, 0.132337, 0.116235, 0.116708, 0.114682, 0.186159, 0.125467, 0.145045]"
S=c1nc(-c2occc2)n(C)c(=S)n1/C(=N/C)c1occc1,"[-0.536121, 0.427788, -0.506421, 0.361439, 0.086153, -0.148945, 0.082031, -0.196492, -0.144855, -0.041622, -0.230565, 0.349148, -0.426393, -0.185062, 0.275859, -0.387805, -0.162824, 0.086053, -0.142337, 0.082031, -0.196492, -0.162067, 0.148477, 0.166074, 0.170568, 0.137971, 0.137971, 0.137971, 0.111117, 0.111117, 0.111117, 0.148477, 0.166074, 0.170568]"
CC(C)c1c(C(=O)NC2CC2)c(C2CC2)nn1-c1ccccc1,"[-0.357163, 0.07954, -0.360069, 0.104091, -0.284224, 0.590925, -0.678643, -0.408366, 0.154789, -0.259781, -0.263779, 0.193929, -0.055124, -0.229553, -0.218987, -0.471313, 0.102336, 0.131783, -0.161601, -0.07973, -0.093278, -0.078463, -0.161143, 0.114508, 0.110588, 0.101822, 0.07081, 0.115311, 0.111622, 0.104932, 0.335217, 0.076652, 0.1278, 0.119497, 0.124818, 0.118773, 0.099278, 0.114996, 0.114803, 0.109726, 0.114831, 0.134685, 0.116052, 0.113892, 0.115141, 0.13807]"
CCC(OC1CCCC1)C(=O)NC(CC)c1c(C)nn(C)c1C,"[-0.322369, -0.131048, 0.062092, -0.362267, 0.223287, -0.192079, -0.110377, -0.110377, -0.192079, 0.550987, -0.681612, -0.419482, 0.166607, -0.139849, -0.322063, -0.204369, 0.209944, -0.390161, -0.524364, 0.180192, -0.248671, 0.142344, -0.385062, 0.103725, 0.103725, 0.103725, 0.086602, 0.086602, 0.065854, 0.035126, 0.081419, 0.081419, 0.064379, 0.064379, 0.064379, 0.064379, 0.081419, 0.081419, 0.312272, 0.056226, 0.079035, 0.079035, 0.104512, 0.104512, 0.104512, 0.133557, 0.133557, 0.133557, 0.127187, 0.127187, 0.127187, 0.136631, 0.136631, 0.136631]"
O=C1CC(Sc2ccccc2C(=O)NCc2ccco2)C(=O)N1,"[-0.61596, 0.646654, -0.317782, -0.112, -0.124722, 0.043237, -0.119414, -0.083316, -0.076505, -0.112421, -0.061672, 0.545726, -0.648896, -0.398576, -0.034438, 0.189612, -0.250201, -0.206448, 0.019177, -0.181379, 0.607183, -0.586279, -0.472584, 0.160711, 0.160711, 0.131216, 0.122044, 0.118937, 0.118589, 0.129017, 0.348308, 0.10108, 0.10108, 0.162104, 0.146525, 0.126909, 0.423775]"
O=C(NCC1OCC(NC(=O)c2ccccc2)C1O)c1ccncc1,"[-0.676019, 0.552811, -0.384468, -0.02513, 0.137809, -0.343127, 0.006215, 0.075989, -0.410984, 0.565494, -0.689048, -0.047311, -0.114964, -0.09271, -0.087645, -0.09271, -0.114964, 0.137809, -0.582883, 0.011417, -0.160535, 0.111922, -0.419575, 0.111922, -0.160535, 0.339765, 0.087939, 0.087939, 0.060676, 0.078509, 0.078509, 0.079697, 0.327108, 0.117598, 0.113654, 0.108388, 0.113654, 0.117598, 0.060676, 0.434092, 0.142673, 0.100035, 0.100035, 0.142673]"
Cc1cc(=O)n(C)cc1NS(=O)(=O)c1ccccc1F,"[-0.37634, 0.169809, -0.34515, 0.5043, -0.727217, -0.011636, -0.22377, -0.028398, 0.085241, -0.531151, 1.229619, -0.63081, -0.650787, -0.240694, -0.053248, -0.111477, -0.026834, -0.224552, 0.314976, -0.147897, 0.131714, 0.135886, 0.145592, 0.153741, 0.127405, 0.127206, 0.129019, 0.147661, 0.367881, 0.13307, 0.129367, 0.128853, 0.168623]"
OCC(CO)n1ccnc1-c1ccc(-n2cccn2)cc1,"[-0.605357, 0.06734, 0.033118, 0.083624, -0.619153, -0.042282, -0.119923, -0.044246, -0.577632, 0.254802, -0.01004, -0.097903, -0.179953, 0.154569, 0.152562, -0.069188, -0.229138, 0.016226, -0.393056, -0.160396, -0.098011, 0.43713, 0.07677, 0.072716, 0.080138, 0.078326, 0.073177, 0.433516, 0.142233, 0.125265, 0.125394, 0.149386, 0.158438, 0.152899, 0.133175, 0.116587, 0.128887]"
S1(=O)(=O)N2c3c(cccc3C(=O)N([C@H]3[C@@H]4CC[N@H+](C3)CC4)CC2)N1,"[1.283209, -0.59705, -0.598711, -0.271411, 0.082229, 0.167635, -0.174616, -0.10431, -0.128323, -0.122292, 0.502884, -0.638199, -0.197273, 0.084005, -0.032226, -0.173859, -0.03623, 0.030447, -0.098147, -0.034953, -0.179955, -0.064352, -0.022537, -0.516682, 0.145806, 0.11635, 0.117893, 0.067926, 0.094612, 0.099372, 0.09942, 0.111913, 0.110379, 0.349134, 0.123425, 0.112936, 0.108288, 0.111674, 0.103558, 0.095496, 0.100596, 0.132593, 0.121062, 0.104224, 0.414059]"
ClN(Cl)C(Cc1nc(C)nn1CCS([O-])(=O)=O)(C)C,"[-0.072439, -0.085909, -0.046632, 0.307196, -0.316852, 0.332271, -0.596898, 0.421333, -0.415353, -0.463637, 0.104054, -0.024111, -0.344663, 1.345943, -0.758185, -0.773717, -0.795446, -0.410096, -0.414744, 0.142979, 0.124737, 0.144403, 0.144774, 0.144015, 0.113371, 0.10213, 0.147137, 0.155976, 0.131758, 0.139453, 0.122015, 0.139779, 0.13723, 0.118129]"
c1cc2c(cn1)NC(c1cncc(N3CCOCC3)n1)N2,"[0.092643, -0.255489, 0.204734, 0.100216, -0.008387, -0.496929, -0.478164, 0.229735, 0.161535, -0.0371, -0.332476, -0.043983, 0.311283, -0.168056, -0.067743, 0.041778, -0.350907, 0.045091, -0.07697, -0.432377, -0.439509, 0.084413, 0.145602, 0.107422, 0.357076, 0.075851, 0.101432, 0.118454, 0.091292, 0.074963, 0.063887, 0.08752, 0.06324, 0.086038, 0.078093, 0.110889, 0.354903]"
CC1(C)CC(=O)c2cc(CC(=O)[O-])n(-c3cccc(C(=O)[O-])c3)c2C1,"[-0.390344, 0.255846, -0.390344, -0.316336, 0.502055, -0.64468, -0.184402, -0.2708, 0.162782, -0.335424, 0.758214, -0.841191, -0.834942, -0.075685, 0.161941, -0.154984, -0.077468, -0.095437, -0.044548, 0.690825, -0.81617, -0.823801, -0.164873, 0.168694, -0.256942, 0.112384, 0.112384, 0.112384, 0.112384, 0.112384, 0.112384, 0.119637, 0.119637, 0.140783, 0.124489, 0.124489, 0.139033, 0.11831, 0.111379, 0.129647, 0.10815, 0.10815]"
C[NH+]1Cc2nnc(C3CCOCC3)n2C(Cc2c[nH]cn2)C1,"[-0.24434, 0.057389, -0.126294, 0.282814, -0.406669, -0.370719, 0.272599, -0.034614, -0.192469, 0.081971, -0.373239, 0.081971, -0.192469, -0.12347, 0.125652, -0.23335, 0.172125, -0.13408, -0.212993, 0.146921, -0.58593, -0.105746, 0.151172, 0.151172, 0.151172, 0.345928, 0.170248, 0.170248, 0.076688, 0.102408, 0.102408, 0.057891, 0.057891, 0.057891, 0.057891, 0.102408, 0.102408, 0.102717, 0.111664, 0.111664, 0.152132, 0.369457, 0.122042, 0.143722, 0.143722]"
COCc1c(CO)oc2cc(C)c(Cl)c(C)c12,"[-0.138142, -0.264372, 0.060034, -0.102476, 0.134007, 0.064973, -0.628718, -0.207507, 0.20486, -0.265466, 0.119663, -0.371012, -0.000529, -0.123172, 0.087223, -0.363132, -0.102972, 0.092677, 0.092677, 0.092677, 0.068238, 0.068238, 0.079031, 0.079031, 0.442742, 0.148989, 0.121367, 0.121367, 0.121367, 0.122779, 0.122779, 0.122779]"
COc1ccc(-n2[nH]c3[nH]c(C(C)C)cc(=O)c3c2=O)cc1,"[-0.128128, -0.253876, 0.253676, -0.206478, -0.153658, 0.132742, -0.09455, -0.297621, 0.388394, -0.322516, 0.27492, 0.052401, -0.354497, -0.359817, -0.381026, 0.501253, -0.698529, -0.367608, 0.505822, -0.622363, -0.149994, -0.226806, 0.105543, 0.105543, 0.105543, 0.133824, 0.12591, 0.376038, 0.385804, 0.083925, 0.112493, 0.112493, 0.112493, 0.112493, 0.112493, 0.112493, 0.151438, 0.12591, 0.133824]"
COc1cccc(F)c1C(=O)Nc1ccc(-n2ccnc2)c(F)c1,"[-0.134332, -0.199926, 0.284336, -0.266682, -0.004457, -0.277397, 0.319127, -0.155152, -0.31117, 0.594915, -0.605445, -0.40873, 0.28419, -0.207025, -0.127056, 0.020386, 0.008966, -0.114095, -0.034749, -0.531836, 0.113212, 0.247485, -0.140925, -0.318327, 0.11281, 0.11281, 0.11281, 0.139462, 0.120791, 0.155262, 0.332355, 0.14712, 0.146196, 0.154908, 0.129228, 0.145331, 0.155605]"
O=c1cc(O)n(Cc2cccnc2)c2ncccc12,"[-0.699969, 0.470089, -0.494189, 0.468334, -0.483961, -0.130398, -0.054423, 0.03705, -0.074794, -0.13785, 0.101359, -0.425648, 0.059938, 0.310142, -0.402752, 0.128522, -0.169208, -0.018227, -0.159367, 0.186186, 0.484451, 0.106426, 0.106426, 0.116757, 0.129755, 0.092846, 0.092774, 0.103012, 0.134301, 0.122417]"
Cc1ncsc1C(=O)C(C#N)c1nc2cc(F)ccc2s1,"[-0.40017, 0.341645, -0.412315, 0.06253, 0.119947, -0.239725, 0.476066, -0.460396, -0.198339, 0.329923, -0.464683, 0.214773, -0.412989, 0.21089, -0.290628, 0.304243, -0.164226, -0.224332, -0.087113, -0.031089, 0.016338, 0.143664, 0.143664, 0.143664, 0.186812, 0.220717, 0.172466, 0.15852, 0.140145]"
COc1cc(OC)c2c(c1OC)C[NH2+]CC2C[NH3+],"[-0.127965, -0.20591, 0.188222, -0.366549, 0.231708, -0.191137, -0.132097, -0.116301, -0.042393, 0.060858, -0.267503, -0.127179, -0.01982, -0.180594, -0.051777, -0.034131, 0.018258, -0.436152, 0.110394, 0.110394, 0.110394, 0.144843, 0.108513, 0.108513, 0.108513, 0.098908, 0.098908, 0.098908, 0.117402, 0.117402, 0.375222, 0.375222, 0.11792, 0.11792, 0.104444, 0.101944, 0.101944, 0.390919, 0.390919, 0.390919]"
COC(=O)c1csc2c(C(F)(F)F)cc(N3CC[NH2+]CC3)nc12,"[-0.129056, -0.249803, 0.648044, -0.601534, -0.159875, -0.147214, 0.08406, -0.085752, -0.0855, 0.769964, -0.24718, -0.24718, -0.24718, -0.229035, 0.344448, -0.172553, -0.057436, -0.024958, -0.202102, -0.024958, -0.057436, -0.42194, 0.209849, 0.116752, 0.116752, 0.116752, 0.201364, 0.151709, 0.099564, 0.099564, 0.116929, 0.116929, 0.382513, 0.382513, 0.116929, 0.116929, 0.099564, 0.099564]"
CCOc1cc2c(cc1OC)CC(C)c1c-2c(=O)c1=O,"[-0.369494, 0.121298, -0.286353, 0.137112, -0.208096, 0.009862, 0.109536, -0.277024, 0.186442, -0.178392, -0.134797, -0.199605, 0.074235, -0.363164, 0.00343, -0.023268, 0.322481, -0.465653, 0.295631, -0.494478, 0.114863, 0.114863, 0.114863, 0.059641, 0.059641, 0.141368, 0.1433, 0.112474, 0.112474, 0.112474, 0.105155, 0.105155, 0.095723, 0.116102, 0.116102, 0.116102]"
S(c1nc2c([nH]1)cccc2)CCC[N+](C)(C)C,"[-0.075757, 0.316103, -0.586525, 0.147673, 0.152422, -0.333098, -0.196637, -0.111788, -0.120899, -0.177103, -0.120037, -0.143067, -0.071513, 0.261942, -0.278757, -0.281231, -0.282222, 0.386556, 0.133126, 0.106257, 0.106698, 0.123535, 0.109539, 0.107708, 0.100868, 0.100147, 0.128143, 0.12078, 0.155751, 0.152027, 0.151254, 0.151408, 0.155559, 0.155837, 0.151914, 0.152046, 0.15134]"
O=c1n([C@@H]2C[C@H](O)[C@@H](CO)C2)cc(NC)c(=O)[nH]1,"[-0.699624, 0.653972, -0.145419, 0.149643, -0.265614, 0.256721, -0.630909, -0.080414, 0.100785, -0.645868, -0.216378, -0.025298, -0.016954, -0.403874, -0.175145, 0.541922, -0.642477, -0.462895, 0.073244, 0.114524, 0.114524, 0.026548, 0.432497, 0.083181, 0.054196, 0.054196, 0.444849, 0.09765, 0.09765, 0.132659, 0.302784, 0.093817, 0.093817, 0.093817, 0.397876]"
Clc1ccc(C=[NH+]N=C(NN=Cc2ccc(Cl)cc2)N)cc1,"[-0.12284, 0.177417, -0.152371, -0.086528, 0.015571, 0.091803, 0.022504, -0.461889, 0.56343, -0.252675, -0.210809, 0.040229, 0.041896, -0.107473, -0.16067, 0.167412, -0.142302, -0.161028, -0.089708, -0.769433, -0.084348, -0.159164, 0.153829, 0.138441, 0.172834, 0.293828, 0.369105, 0.126193, 0.131327, 0.140776, 0.144086, 0.111538, 0.383163, 0.379573, 0.145284, 0.151]"
CC(C)(C)OC(=O)N1c2ccccc2C([NH3+])C12CC2,"[-0.433944, 0.454237, -0.433944, -0.433944, -0.339888, 0.709044, -0.61706, -0.264943, 0.173709, -0.196161, -0.072251, -0.126816, -0.117916, -0.060189, 0.101812, -0.467669, 0.19707, -0.276384, -0.276384, 0.127767, 0.127767, 0.127767, 0.127767, 0.127767, 0.127767, 0.127767, 0.127767, 0.127767, 0.115754, 0.11377, 0.109183, 0.131593, 0.121703, 0.398954, 0.398954, 0.398954, 0.135715, 0.135715, 0.135715, 0.135715]"
O=C(c1ccccc1S(=O)(=O)[O-])n1nnc2ccccc12,"[-0.505692, 0.546366, -0.057836, -0.103775, -0.062645, -0.068265, -0.081197, -0.126129, 1.280614, -0.739212, -0.739212, -0.766342, -0.023288, -0.092891, -0.274755, 0.115879, -0.131774, -0.095345, -0.068877, -0.157517, 0.104389, 0.140768, 0.127037, 0.12445, 0.134964, 0.139891, 0.120796, 0.123354, 0.136244]"
Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc12,"[-0.381261, 0.114966, -0.164563, -0.094483, -0.110774, -0.141096, 0.007946, -0.06626, -0.028057, 0.131066, -0.525928, 0.064891, 0.106427, -0.557285, 1.338815, -0.566138, -0.690101, -0.690101, 0.005739, -0.359509, 0.114744, -0.363461, -0.248577, 0.085605, 0.12224, 0.12224, 0.12224, 0.109326, 0.103253, 0.10699, 0.104267, 0.110174, 0.110174, 0.141124, 0.365672, 0.220015, 0.220015, 0.220015, 0.116811, 0.116811, 0.116811, 0.119361, 0.119361, 0.119361, 0.131127]"
CN(CC(O)COc1ccccc1C(F)(F)F)S(N)(=O)=O,"[-0.210684, -0.269963, -0.079045, 0.197691, -0.570825, -0.023882, -0.241433, 0.275091, -0.235044, -0.044737, -0.135727, -0.065026, -0.263905, 0.789136, -0.260533, -0.260533, -0.260533, 1.34561, -0.849886, -0.676172, -0.676172, 0.118541, 0.118541, 0.118541, 0.109084, 0.109084, 0.061396, 0.41466, 0.093614, 0.093614, 0.141259, 0.118217, 0.115063, 0.123882, 0.390537, 0.390537]"
CCOC(=O)c1c(C)c(S(=O)(=O)NCC2CCCO2)c(C)n1C,"[-0.362275, 0.12351, -0.272922, 0.580805, -0.623551, -0.138322, 0.151689, -0.368923, -0.359627, 1.258791, -0.678198, -0.678198, -0.535922, -0.025256, 0.194285, -0.184323, -0.151731, 0.077113, -0.391879, 0.253666, -0.419144, 0.05771, -0.229581, 0.118481, 0.118481, 0.118481, 0.069968, 0.069968, 0.128715, 0.128715, 0.128715, 0.358831, 0.073325, 0.073325, 0.054954, 0.088674, 0.088674, 0.084248, 0.084248, 0.057443, 0.057443, 0.145743, 0.145743, 0.145743, 0.127456, 0.127456, 0.127456]"
CC[C@@](CO)(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C)c1ccccc1,"[-0.324204, -0.11269, -0.069982, 0.077747, -0.609412, 0.587445, -0.571377, -0.304201, 0.229827, -0.257728, 0.137803, -0.190682, -0.183611, 0.136948, -0.268212, -0.033731, -0.236048, 0.070999, -0.145673, -0.090459, -0.107806, -0.091894, -0.148012, 0.113166, 0.102789, 0.105028, 0.076906, 0.076512, 0.081407, 0.061039, 0.41341, 0.068201, 0.128015, 0.122545, 0.099699, 0.097773, 0.102814, 0.098947, 0.096007, 0.099084, 0.127918, 0.126265, 0.335173, 0.145426, 0.142089, 0.14235, 0.105149, 0.108332, 0.107904, 0.108628, 0.112378]"
COc1cc(OC)c2c(c1OC)NC(=O)CC2C[NH3+],"[-0.130061, -0.204827, 0.198913, -0.393747, 0.244991, -0.184051, -0.135026, -0.176017, 0.120001, 0.006864, -0.252035, -0.128157, -0.388225, 0.637578, -0.69973, -0.327162, 0.031181, 0.008625, -0.439384, 0.110964, 0.110964, 0.110964, 0.144515, 0.109698, 0.109698, 0.109698, 0.09957, 0.09957, 0.09957, 0.3531, 0.149128, 0.149128, 0.080739, 0.096972, 0.096972, 0.393005, 0.393005, 0.393005]"
CC(OCc1ccccc1)C(=O)N(C1CC1)C(C)c1ccccn1,"[-0.380183, 0.117616, -0.315796, 0.017565, 0.053879, -0.122061, -0.089992, -0.098781, -0.095391, -0.148373, 0.462173, -0.643903, -0.197495, 0.090204, -0.248816, -0.239185, 0.108634, -0.387003, 0.213644, -0.177667, -0.032563, -0.149931, 0.098925, -0.431877, 0.124447, 0.124447, 0.124447, 0.060689, 0.081413, 0.081413, 0.106418, 0.106273, 0.103782, 0.106273, 0.106418, 0.069507, 0.124355, 0.124355, 0.124355, 0.124355, 0.079413, 0.117427, 0.117427, 0.117427, 0.131477, 0.121486, 0.126297, 0.092476]"
CC1N=c2ccccc2=C1C(=O)C(C)n1nc(-c2ccco2)oc1=O,"[-0.365501, 0.169716, -0.506236, 0.256811, -0.174457, -0.04259, -0.071872, -0.131431, 0.02351, -0.099954, 0.417305, -0.471008, 0.056787, -0.372844, -0.073404, -0.374926, 0.320731, 0.088931, -0.164375, -0.197785, 0.069184, -0.143784, -0.273598, 0.6484, -0.587229, 0.126834, 0.126834, 0.126834, 0.11517, 0.132472, 0.120645, 0.123217, 0.133751, 0.12504, 0.130327, 0.130327, 0.130327, 0.171696, 0.1623, 0.143849]"
C#CCOC(=O)Nc1ccc(OC(=O)OCC#C)cc1,"[-0.36753, -0.020082, 0.100854, -0.332284, 0.746585, -0.652862, -0.455484, 0.243643, -0.181067, -0.182325, 0.23251, -0.314233, 0.790303, -0.630085, -0.313125, 0.099106, -0.017353, -0.358403, -0.182325, -0.181067, 0.285064, 0.109762, 0.109762, 0.376107, 0.136556, 0.146901, 0.121275, 0.121275, 0.285064, 0.146901, 0.136556]"
S1C(c2c(O)cc3c(c2)cccc3)=N[C@@H](C([O-])=O)C1,"[-0.110159, 0.23762, -0.097327, 0.314814, -0.559309, -0.289584, 0.095175, 0.041978, -0.130348, -0.137337, -0.116039, -0.089775, -0.156285, -0.462501, 0.035663, 0.678629, -0.71935, -0.801925, -0.161972, 0.366624, 0.139051, 0.123416, 0.114853, 0.109243, 0.108716, 0.113435, 0.104239, 0.127203, 0.121253]"
O=C(N)c1c(Nc2cc(C)ccc2)nc(N[C@H]2[C@@H]([NH3+])COCC2)nc1,"[-0.727369, 0.65681, -0.675636, -0.300997, 0.43978, -0.389845, 0.220631, -0.246449, 0.17453, -0.376627, -0.171893, -0.076847, -0.191593, -0.639139, 0.557826, -0.435682, 0.123057, 0.09798, -0.443705, -0.01461, -0.324626, 0.064025, -0.24166, -0.467014, 0.146868, 0.379899, 0.377042, 0.357158, 0.133073, 0.12147, 0.119025, 0.120123, 0.114068, 0.108766, 0.127214, 0.35192, 0.092337, 0.099836, 0.388715, 0.312163, 0.399465, 0.098809, 0.083305, 0.081754, 0.058361, 0.092468, 0.111139, 0.114073]"
S=C1SC[C@]2(N1Cc1ccccc1)COC(=O)C2,"[-0.584794, 0.220128, -0.005881, -0.235369, 0.246115, -0.105208, -0.059257, 0.069918, -0.148361, -0.08845, -0.10806, -0.085084, -0.150749, -0.018527, -0.292488, 0.677326, -0.623358, -0.409084, 0.154308, 0.154308, 0.109841, 0.109841, 0.111241, 0.107974, 0.108309, 0.107974, 0.111241, 0.112451, 0.112451, 0.200622, 0.200622]"
Cn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2,"[-0.239006, -0.05841, 0.634422, -0.59515, -0.570826, 0.419547, -0.179256, 0.586688, -0.534178, -0.167505, 0.223438, -0.210244, -0.046435, -0.189077, 0.177192, -0.141253, -0.266141, -0.14379, 0.130194, 0.130194, 0.130194, 0.142679, 0.118558, 0.135644, 0.141002, 0.18576, 0.18576]"
O=C1c2ccccc2CCC1n1nnc2ccccc12,"[-0.535182, 0.443814, -0.107714, -0.076121, -0.111847, -0.049565, -0.163127, 0.119539, -0.169013, -0.167584, -0.018903, 0.082412, -0.133181, -0.350364, 0.124091, -0.138063, -0.104897, -0.076407, -0.165702, 0.067431, 0.110469, 0.117767, 0.114951, 0.122675, 0.105645, 0.105645, 0.096597, 0.096597, 0.148214, 0.135374, 0.117444, 0.119154, 0.139854]"
N#Cc1ccc(-c2cccc(Br)c2)n(N)c1=O,"[-0.523914, 0.347911, -0.14286, 0.01048, -0.240441, 0.188813, 0.03351, -0.131697, -0.060293, -0.137761, 0.120825, -0.134937, -0.174355, 0.08466, -0.587481, 0.470797, -0.667637, 0.160548, 0.16218, 0.134812, 0.123127, 0.135406, 0.151746, 0.33828, 0.33828]"
[NH+]1(C)C2c3n(c4c(cccc4)c3C)CCC2[NH+](C)CC1,"[0.010179, -0.250905, 0.004775, 0.020564, -0.104304, 0.116137, -0.052384, -0.125758, -0.137028, -0.09809, -0.194306, 0.004681, -0.358055, -0.006756, -0.210187, 0.061187, 0.009972, -0.249759, -0.084567, -0.088116, 0.336029, 0.137835, 0.147628, 0.161263, 0.152687, 0.111515, 0.105224, 0.104298, 0.124197, 0.117338, 0.121904, 0.128855, 0.098096, 0.084638, 0.133752, 0.120423, 0.129089, 0.342756, 0.150836, 0.144214, 0.16437, 0.152228, 0.153101, 0.15568, 0.154765]"
Clc1c([C@@H]2N=C(NC(=O)OC(C)C)N(C)C2)cccc1,"[-0.101115, 0.101711, -0.004558, 0.140557, -0.649945, 0.494735, -0.4873, 0.780013, -0.658951, -0.353091, 0.313606, -0.406677, -0.406677, -0.198446, -0.2284, -0.07864, -0.131608, -0.10035, -0.079989, -0.163437, 0.071119, 0.378342, 0.04619, 0.123976, 0.123976, 0.123976, 0.123976, 0.123976, 0.123976, 0.111465, 0.111465, 0.111465, 0.086063, 0.086063, 0.117203, 0.111287, 0.113827, 0.130217]"
[S+](O)(c1c(F)cccc1)C(C(=O)NC)c1nnsc1,"[0.691865, -0.481408, -0.213794, 0.29936, -0.147565, -0.215239, -0.007825, -0.100235, -0.055209, -0.258174, 0.559452, -0.66452, -0.338932, -0.178594, 0.131326, -0.141833, -0.207237, 0.288585, -0.215816, 0.510184, 0.177217, 0.129334, 0.135008, 0.149134, 0.188586, 0.383346, 0.104468, 0.132832, 0.115566, 0.230117]"
Cc1nn(C(C)C(=O)[O-])c(=O)c2nn(-c3ccccc3)c(C)c12,"[-0.405257, 0.293577, -0.369873, 0.00725, 0.023194, -0.35946, 0.683977, -0.786424, -0.824139, 0.453338, -0.62789, 0.036641, -0.378293, 0.125218, 0.131588, -0.161063, -0.079204, -0.091005, -0.079204, -0.161063, 0.205785, -0.402011, -0.165446, 0.138262, 0.138262, 0.138262, 0.096241, 0.118905, 0.118905, 0.118905, 0.136156, 0.119331, 0.113281, 0.119331, 0.136156, 0.145923, 0.145923, 0.145923]"
Clc1c2c(c(OC)cc1OC)C(=O)[C@]1(O2)C(=O)CC(=O)C[C@@H]1C,"[-0.078779, -0.104434, 0.226411, -0.294327, 0.343116, -0.198467, -0.129975, -0.397324, 0.293034, -0.190322, -0.131712, 0.413569, -0.520146, 0.029418, -0.250422, 0.508669, -0.503939, -0.427831, 0.591109, -0.581895, -0.315079, 0.047145, -0.361348, 0.119261, 0.118092, 0.113813, 0.1628, 0.119478, 0.118235, 0.1207, 0.202321, 0.219641, 0.142565, 0.138257, 0.095848, 0.127114, 0.116278, 0.119127]"
CCC[NH+]1CCCC2(C1)C(=O)Nc1ncc(Cl)cc12,"[-0.320653, -0.10805, -0.045148, -0.002026, -0.045148, -0.145455, -0.172434, -0.003751, -0.079695, 0.551409, -0.573618, -0.423253, 0.352752, -0.440569, 0.036291, 0.084626, -0.127635, -0.124591, -0.063612, 0.106128, 0.106128, 0.106128, 0.085109, 0.085109, 0.109798, 0.109798, 0.344418, 0.109798, 0.109798, 0.098963, 0.098963, 0.110104, 0.110104, 0.136855, 0.136855, 0.399552, 0.119852, 0.167105]"
Nc1cc2nc(-c3ccccc3)cn2cc1Br,"[-0.665281, 0.299951, -0.365284, 0.313715, -0.636928, 0.149746, 0.042385, -0.132751, -0.096179, -0.108579, -0.096179, -0.132751, -0.201536, 0.057966, -0.033183, -0.064518, -0.090442, 0.366946, 0.366946, 0.16848, 0.104802, 0.106928, 0.105376, 0.106928, 0.104802, 0.161241, 0.1674]"
Clc1nnc(Nc2c(NC3=NNC(=O)C3)cccc2)cc1,"[-0.128117, 0.236571, -0.28396, -0.334092, 0.369334, -0.393009, 0.123895, 0.151464, -0.367511, 0.401175, -0.463388, -0.262235, 0.598501, -0.702073, -0.397921, -0.193736, -0.081334, -0.108477, -0.170607, -0.160299, -0.110387, 0.360725, 0.333813, 0.372922, 0.1922, 0.201796, 0.141736, 0.111843, 0.112412, 0.133214, 0.149338, 0.166206]"
CN(C(=O)c1ccn(C(F)F)n1)C1CCCc2ccccc21,"[-0.238406, -0.110962, 0.485248, -0.670438, 0.078481, -0.237263, -0.026608, 0.042285, 0.497951, -0.223405, -0.223405, -0.374089, 0.083375, -0.181501, -0.113055, -0.16739, 0.070079, -0.156748, -0.103266, -0.10979, -0.137132, -0.009311, 0.120515, 0.120515, 0.120515, 0.169892, 0.167495, 0.114617, 0.075447, 0.089014, 0.089014, 0.077497, 0.077497, 0.086425, 0.086425, 0.108842, 0.106451, 0.107517, 0.107671]"
[O-][N+](=O)c1c2c(nccc2NCC[NH+]2CCOCC2)ccc1,"[-0.398122, 0.588168, -0.38106, 0.029484, -0.109528, 0.233435, -0.513607, 0.151061, -0.278696, 0.25301, -0.345639, -0.016084, -0.082142, 0.010061, -0.089949, 0.036356, -0.339116, 0.037021, -0.102725, -0.133117, -0.060185, -0.127084, 0.09796, 0.155562, 0.273534, 0.10473, 0.110325, 0.129138, 0.11872, 0.330406, 0.129028, 0.139061, 0.101826, 0.078249, 0.102916, 0.078625, 0.136692, 0.139315, 0.126076, 0.133797, 0.152499]"
O=S1(=O)c2cccc3cccc(c23)N1CC(F)(F)F,"[-0.600458, 1.178135, -0.597006, -0.145942, -0.055606, -0.09352, -0.098987, 0.089719, -0.178514, -0.060183, -0.189076, 0.149202, -0.034389, -0.267404, -0.231597, 0.768288, -0.254331, -0.251848, -0.261084, 0.149297, 0.128767, 0.126946, 0.126946, 0.115609, 0.132787, 0.177124, 0.177124]"
O=C([O-])c1coc(C(O)(C(=O)[O-])C(F)(F)F)n1,"[-0.818907, 0.693451, -0.809206, 0.000306, 0.033638, -0.15712, 0.338656, -0.049236, -0.559598, 0.657519, -0.746748, -0.727276, 0.72272, -0.235847, -0.235847, -0.235847, -0.474173, 0.165706, 0.437807]"
O=C(OCc1ccn(-c2ccccc2)n1)c1scnc1C1CC1,"[-0.566465, 0.617342, -0.293785, 0.023081, 0.162369, -0.274104, -0.063799, 0.159987, 0.14501, -0.171496, -0.079295, -0.113218, -0.077629, -0.19106, -0.406219, -0.258827, 0.1141, 0.044441, -0.391355, 0.256538, -0.073028, -0.212523, -0.208165, 0.105456, 0.100578, 0.160604, 0.157199, 0.110799, 0.116226, 0.108904, 0.11383, 0.140194, 0.177617, 0.100176, 0.10573, 0.121477, 0.119112, 0.120198]"
CNC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1,"[-0.152129, -0.431482, 0.689626, -0.692148, -0.456358, 0.282135, -0.19654, -0.13041, 0.15159, -0.316787, -0.019075, 1.09858, -0.649255, -0.649255, -0.022582, -0.351711, -0.351711, 0.072134, 0.013752, -0.250347, 0.097605, 0.097605, 0.097605, 0.369197, 0.36509, 0.124628, 0.141945, 0.135441, 0.12778, 0.12778, 0.12778, 0.12778, 0.12778, 0.12778, 0.16618]"
S(CC1OC(OC)C(O)C1F)CCC([NH3+])C([O-])=O,"[-0.179133, -0.213931, 0.135489, -0.371694, 0.300665, -0.359003, -0.119824, 0.089103, -0.629018, 0.157296, -0.211925, -0.135449, -0.171998, 0.047151, -0.455954, 0.676486, -0.786319, -0.808205, 0.131493, 0.120844, 0.062675, 0.058103, 0.11421, 0.089416, 0.094878, 0.08756, 0.461202, 0.079004, 0.119827, 0.110745, 0.109503, 0.097101, 0.109493, 0.398782, 0.377618, 0.413811]"
CCN(Cc1ccccc1N)S(=O)(=O)C(F)F,"[-0.355128, 0.044011, -0.28468, -0.055246, -0.042065, -0.123569, -0.160074, -0.093866, -0.235486, 0.251666, -0.713712, 1.035801, -0.581441, -0.581441, 0.255473, -0.168724, -0.168724, 0.111481, 0.111481, 0.111481, 0.08315, 0.08315, 0.101986, 0.101986, 0.09766, 0.103539, 0.106278, 0.124986, 0.347762, 0.347762, 0.144506]"
CN(c1nc(C(F)(F)F)ccc1C#N)C1C2CCOC2C1(C)C,"[-0.221254, -0.076636, 0.312588, -0.38982, 0.086196, 0.734962, -0.247318, -0.247318, -0.247318, -0.202803, -0.011897, -0.106132, 0.321607, -0.513143, 0.018636, -0.077645, -0.177811, 0.076451, -0.359189, 0.115138, 0.130424, -0.381412, -0.381412, 0.115691, 0.115691, 0.115691, 0.155078, 0.14858, 0.070575, 0.092177, 0.094555, 0.094555, 0.05708, 0.05708, 0.057726, 0.111771, 0.111771, 0.111771, 0.111771, 0.111771, 0.111771]"
S1C(C)(C)C(NC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C)C1(C)C,"[-0.306158, 0.221831, -0.399044, -0.391083, 0.050386, -0.402935, 0.539506, -0.635803, 0.093329, -0.410925, 0.532015, -0.642075, 0.085791, -0.457274, -0.342872, 0.74338, -0.834458, -0.776995, -0.374721, 0.222257, -0.397651, -0.396512, 0.12456, 0.125598, 0.116309, 0.11938, 0.120091, 0.127618, 0.083243, 0.3288, 0.099683, 0.345172, 0.135084, 0.369627, 0.393291, 0.396573, 0.136673, 0.144298, 0.12624, 0.1276, 0.125836, 0.1186, 0.122774, 0.129397, 0.123735, 0.124514, 0.115316]"
CC=CCc1nnc(C(=O)N2CCc3onc(C(N)=O)c3C2)o1,"[-0.327438, -0.043338, -0.134729, -0.231756, 0.436483, -0.349653, -0.293172, 0.253236, 0.4462, -0.590745, -0.121563, -0.033656, -0.22819, 0.221036, -0.054621, -0.293512, 0.049244, 0.627818, -0.666328, -0.680574, -0.119822, -0.022188, -0.200743, 0.113736, 0.113736, 0.113736, 0.100188, 0.10982, 0.144641, 0.144641, 0.111667, 0.111667, 0.13391, 0.13391, 0.401224, 0.401224, 0.111958, 0.111958]"
O=C(OCc1ccccc1)N1C(N)=NC(=O)[C@@H]1CC,"[-0.61273, 0.708955, -0.278549, 0.025323, 0.068728, -0.149599, -0.096143, -0.103625, -0.090686, -0.13433, -0.300384, 0.63366, -0.612303, -0.735723, 0.582766, -0.62934, 0.009689, -0.115096, -0.319299, 0.097577, 0.090801, 0.114547, 0.109068, 0.108103, 0.109269, 0.11476, 0.418769, 0.384593, 0.11854, 0.080893, 0.088609, 0.09943, 0.104166, 0.109562]"
CC[NH2+]Cc1nnnn1-c1c(Cl)ccc(C)c1Cl,"[-0.364699, 0.050382, -0.162815, -0.108642, 0.25915, -0.324601, -0.092436, -0.146998, 0.051247, 0.015091, 0.090917, -0.069052, -0.14459, -0.101768, 0.121713, -0.37676, 0.039068, -0.060665, 0.124617, 0.124617, 0.124617, 0.109641, 0.109641, 0.358876, 0.358876, 0.165366, 0.165366, 0.15084, 0.141007, 0.130665, 0.130665, 0.130665]"
O=C1/C(=C/c2cc(OC)c(OC)c(OC)c2)CCC1(C[NH+](C)C)C,"[-0.53843, 0.427957, -0.04739, -0.071849, 0.138049, -0.29451, 0.1868, -0.222819, -0.130009, 0.009957, -0.230977, -0.13903, 0.187419, -0.227158, -0.124992, -0.295346, -0.152074, -0.196563, 0.071099, -0.098238, 0.093283, -0.248716, -0.241873, -0.387611, 0.11843, 0.137018, 0.104379, 0.106061, 0.098, 0.099158, 0.101226, 0.115254, 0.103689, 0.106046, 0.095802, 0.138656, 0.094296, 0.099919, 0.094325, 0.099503, 0.127754, 0.101094, 0.344303, 0.140733, 0.142992, 0.147064, 0.143408, 0.143514, 0.142039, 0.13362, 0.130655, 0.124082]"
CC(CNC(=O)C(C)(c1ccccc1)[NH+]1CCCC1)[NH+]1CCOCC1,"[-0.400617, 0.133198, -0.045309, -0.373508, 0.480996, -0.524592, 0.115958, -0.430746, 0.004857, -0.125756, -0.089074, -0.086259, -0.089074, -0.125756, -0.048939, -0.032265, -0.134341, -0.134341, -0.032265, -0.053551, -0.082598, 0.050114, -0.319439, 0.050114, -0.082598, 0.135154, 0.135154, 0.135154, 0.104306, 0.124924, 0.124924, 0.355235, 0.154764, 0.154764, 0.154764, 0.123022, 0.113979, 0.113113, 0.113979, 0.123022, 0.323777, 0.109644, 0.109644, 0.091001, 0.091001, 0.091001, 0.091001, 0.109644, 0.109644, 0.255042, 0.126308, 0.126308, 0.080725, 0.080725, 0.080725, 0.080725, 0.126308, 0.126308]"
Cc1nnc2n(CC3CCCO3)c(=O)c3ccccc3n12,"[-0.431642, 0.375132, -0.401038, -0.412365, 0.374701, -0.151966, -0.088664, 0.192465, -0.189712, -0.145977, 0.073081, -0.374286, 0.507379, -0.594011, -0.138043, -0.061972, -0.102829, -0.036898, -0.181431, 0.203165, -0.149395, 0.160172, 0.160172, 0.160172, 0.107039, 0.107039, 0.049275, 0.089622, 0.089622, 0.084482, 0.084482, 0.059568, 0.059568, 0.123695, 0.126435, 0.128374, 0.144589]"
C=CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12,"[-0.312419, -0.068139, -0.007202, -0.179908, -0.018119, -0.177397, 0.622604, -0.577442, -0.332724, 0.18487, -0.253855, 0.171636, -0.39265, -0.184698, -0.113801, -0.179396, 0.147514, -0.433119, -0.067136, -0.180637, -0.055658, 0.140907, 0.140907, 0.115316, 0.116008, 0.116008, 0.342741, 0.342741, 0.124467, 0.124467, 0.159861, 0.069826, 0.098872, 0.098872, 0.111938, 0.111938, 0.111938, 0.078878, 0.078878, 0.072306, 0.072306, 0.083524, 0.083524, 0.136869, 0.136869, 0.070413, 0.089679, 0.089679, 0.087942]"
O=C([O-])c1ccoc1CSc1nnc(NCC2CCCO2)s1,"[-0.824378, 0.747119, -0.82152, -0.178718, -0.229314, 0.035588, -0.179227, 0.200455, -0.212254, -0.096487, 0.075516, -0.253982, -0.409193, 0.330401, -0.316006, -0.058929, 0.190153, -0.184584, -0.150686, 0.074125, -0.378282, 0.005526, 0.160731, 0.132505, 0.13444, 0.149334, 0.360072, 0.087554, 0.083114, 0.054623, 0.09022, 0.095698, 0.084851, 0.085182, 0.066239, 0.050116]"
COCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1OC,"[-0.124274, -0.299208, 0.013003, 0.148666, -0.341664, 0.056189, 0.377139, -0.579412, -0.062015, 0.308412, -0.492113, -0.170796, -0.268625, 0.201911, -0.123714, -0.030291, -0.11986, -0.132517, -0.063353, -0.237261, 0.216963, -0.21579, -0.133705, 0.092772, 0.092772, 0.092772, 0.090184, 0.090184, 0.410054, 0.410054, 0.113713, 0.109998, 0.112237, 0.132118, 0.108485, 0.108485, 0.108485]"
COc1cc(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"[-0.128009, -0.18257, 0.43794, -0.5172, 0.594558, -0.647277, -0.261248, 0.17892, -0.168685, -0.083722, -0.098386, -0.083722, -0.168685, 0.637207, -0.6282, -0.254884, 0.17781, -0.166738, -0.081301, -0.098386, -0.081301, -0.166738, 0.122446, 0.122446, 0.122446, 0.191675, 0.13644, 0.114845, 0.111749, 0.114845, 0.13644, 0.137924, 0.114845, 0.111749, 0.114845, 0.137924]"
CC[NH+]1CCC2(C(=O)N3CCCC3)CCN(S(C)(=O)=O)CCC12,"[-0.356318, 0.006275, -0.044902, -0.028715, -0.19723, -0.000697, 0.44685, -0.640011, -0.120362, -0.024203, -0.136944, -0.136944, -0.024203, -0.198277, -0.004331, -0.323989, 1.272795, -0.559764, -0.679411, -0.679411, -0.003673, -0.197277, 0.06665, 0.124252, 0.124252, 0.124252, 0.116298, 0.116298, 0.306571, 0.119751, 0.119751, 0.113384, 0.113384, 0.079006, 0.079006, 0.085972, 0.085972, 0.085972, 0.085972, 0.079006, 0.079006, 0.10056, 0.10056, 0.0893, 0.0893, 0.216939, 0.216939, 0.216939, 0.088017, 0.088017, 0.115145, 0.115145, 0.089132]"
S=c1n2nc(SCc3ccccc3)nc2[nH]cc1C(=O)OCC,"[-0.536128, 0.246388, 0.078319, -0.413842, 0.317165, -0.021977, -0.180665, 0.099144, -0.148573, -0.093365, -0.10101, -0.094895, -0.143809, -0.529519, 0.452809, -0.250491, 0.134541, -0.220974, 0.63199, -0.609249, -0.282678, 0.126825, -0.365618, 0.122267, 0.123858, 0.11791, 0.109796, 0.109625, 0.110007, 0.114261, 0.412879, 0.173976, 0.075007, 0.076007, 0.118019, 0.118977, 0.123025]"
O=C(NC1CC1)c1c(Br)cnn1C1CC1,"[-0.66171, 0.540645, -0.394858, 0.150097, -0.258408, -0.256846, -0.072018, -0.02744, -0.060502, -0.054943, -0.339737, 0.172662, 0.054057, -0.248025, -0.229053, 0.341571, 0.08509, 0.131038, 0.121625, 0.123374, 0.120319, 0.157487, 0.095572, 0.127429, 0.134037, 0.116172, 0.132364]"
Brc1c(N)c([N+]([O-])=O)cc([N+]([O-])=O)c1,"[-0.058603, 0.003684, 0.285089, -0.543424, -0.044177, 0.601433, -0.43525, -0.416142, -0.103535, 0.040386, 0.598271, -0.436298, -0.440839, -0.118367, 0.371038, 0.371038, 0.157427, 0.16827]"
O=C1C(OC)=CC2C(=O)C1C(c1ccccc1)C2C,"[-0.519925, 0.42568, 0.09149, -0.218483, -0.13321, -0.17159, -0.124486, 0.499597, -0.507964, -0.253125, -0.040896, 0.07823, -0.158396, -0.093366, -0.110534, -0.094241, -0.15049, 0.028135, -0.357671, 0.108128, 0.119374, 0.109743, 0.162009, 0.122833, 0.137177, 0.087698, 0.115813, 0.107973, 0.106972, 0.108495, 0.112824, 0.075787, 0.104325, 0.115932, 0.116164]"
S([C]1[N]C[C@H]2N1[C@](C(=O)OC)(CC)[C@H]1C(=O)N(CC)C(=O)[C@@H]21)C,"[-0.006834, 0.278383, -0.518628, -0.026007, 0.121586, -0.271562, 0.090245, 0.550427, -0.575243, -0.210714, -0.132065, -0.138855, -0.328507, -0.198613, 0.532688, -0.535992, -0.216804, 0.042387, -0.354384, 0.542281, -0.573242, -0.182226, -0.347939, 0.089346, 0.096445, 0.083012, 0.113092, 0.116159, 0.126083, 0.099615, 0.107156, 0.109463, 0.119401, 0.114597, 0.159514, 0.090416, 0.089145, 0.12557, 0.116517, 0.116005, 0.147796, 0.138511, 0.167066, 0.134704]"
Brc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](C#N)[C@@H](O)C2)c1,"[-0.06646, -0.146181, 0.581828, -0.637735, -0.45142, 0.668273, -0.647704, -0.179734, 0.306903, -0.306277, 0.076564, 0.29365, -0.460291, 0.239262, -0.636861, -0.293379, 0.073302, 0.408487, 0.080927, 0.152938, 0.073335, 0.464379, 0.137985, 0.137985, 0.130225]"
P([O-])([O-])(=O)Cc1c2c(c(C([NH3+])C([O-])=O)cc1)cccc2,"[1.341161, -0.911866, -0.897041, -0.897277, -0.44438, 0.161057, 0.02642, 0.034387, -0.092184, 0.030984, -0.434791, 0.603439, -0.696095, -0.634117, -0.129132, -0.164365, -0.206421, -0.119584, -0.140498, -0.070365, 0.093503, 0.082923, 0.059662, 0.299041, 0.291851, 0.314799, 0.09437, 0.104812, 0.047683, 0.057126, 0.073256, 0.12164]"
N#Cc1c(C#C/C=C\C#Cc2ncccc2)cccc1,"[-0.509275, 0.323852, -0.004439, 0.121977, -0.140666, -0.047316, -0.054206, -0.050645, -0.040816, -0.172049, 0.289763, -0.447694, 0.118419, -0.138577, -0.028576, -0.160827, -0.117694, -0.058945, -0.083458, -0.096658, 0.144197, 0.141055, 0.096759, 0.129431, 0.128935, 0.134904, 0.12937, 0.125361, 0.128467, 0.139353]"
COC(=O)c1sc(N(C)C)c(S(=O)(=O)c2ccccc2)c1N,"[-0.115607, -0.277116, 0.591917, -0.649364, -0.352559, 0.009076, 0.170442, 0.028519, -0.227768, -0.227768, -0.389157, 1.109496, -0.649945, -0.649945, -0.117315, -0.084447, -0.082626, -0.064564, -0.082626, -0.084447, 0.356278, -0.592045, 0.104905, 0.104905, 0.104905, 0.124618, 0.124618, 0.124618, 0.124618, 0.124618, 0.124618, 0.126646, 0.123257, 0.120961, 0.123257, 0.126646, 0.349192, 0.349192]"
Cn1c(NC(=O)c2cccc(Oc3ccccn3)c2)cc(=O)[nH]c1=O,"[-0.233767, -0.146782, 0.415418, -0.434981, 0.592977, -0.557925, -0.036224, -0.138886, -0.051615, -0.196233, 0.269406, -0.294048, 0.424288, -0.2552, 0.001642, -0.176172, 0.132014, -0.503559, -0.21585, -0.478348, 0.634606, -0.689708, -0.477327, 0.673062, -0.676395, 0.14021, 0.14021, 0.14021, 0.356573, 0.132142, 0.122363, 0.1457, 0.152631, 0.125558, 0.129638, 0.097211, 0.159426, 0.177657, 0.400077]"
CCOC(=O)C1(c2ccccc2)CCC[NH+](C)CC1C,"[-0.361913, 0.125046, -0.267245, 0.5792, -0.601463, -0.065455, 0.072012, -0.143844, -0.088571, -0.111223, -0.088571, -0.143844, -0.168744, -0.150143, -0.052006, 0.088936, -0.262297, -0.087141, 0.034915, -0.378518, 0.118346, 0.118346, 0.118346, 0.070301, 0.070301, 0.111407, 0.106444, 0.105034, 0.106444, 0.111407, 0.093407, 0.093407, 0.102831, 0.102831, 0.111536, 0.111536, 0.335477, 0.142875, 0.142875, 0.142875, 0.113261, 0.113261, 0.079828, 0.116164, 0.116164, 0.116164]"
C[NH+]1CCN(C(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)CC1,"[-0.241158, 0.03854, -0.064653, -0.055606, -0.169617, 0.4754, -0.642465, 0.05455, -0.226364, 0.19616, -0.385257, -0.233587, 0.19616, -0.385257, -0.233587, 0.19616, -0.385257, -0.233587, -0.226364, -0.226364, -0.055606, -0.064653, 0.143706, 0.143706, 0.143706, 0.35184, 0.12808, 0.12808, 0.101814, 0.101814, 0.086355, 0.086355, 0.106396, 0.106396, 0.106396, 0.082364, 0.082364, 0.106396, 0.106396, 0.106396, 0.082364, 0.082364, 0.106396, 0.106396, 0.106396, 0.082364, 0.082364, 0.086355, 0.086355, 0.086355, 0.086355, 0.101814, 0.101814, 0.12808, 0.12808]"
Cc1nc(-c2ccc(C3=NC4CC(C)(C)CNC(=O)C4N3)cc2)no1,"[-0.458354, 0.511413, -0.544927, 0.321996, 0.019846, -0.099395, -0.106421, 0.010353, 0.386402, -0.614017, 0.152235, -0.242041, 0.199228, -0.38755, -0.388463, -0.037684, -0.395585, 0.547798, -0.718663, 0.011555, -0.435473, -0.101784, -0.094663, -0.324717, -0.097344, 0.168617, 0.17463, 0.174665, 0.119117, 0.12805, 0.066232, 0.094938, 0.091994, 0.115689, 0.103253, 0.116872, 0.111308, 0.115596, 0.108534, 0.071318, 0.09821, 0.352197, 0.095407, 0.346644, 0.117002, 0.115985]"
Fc1ccc(C2(CC([O-])=O)C3(O)CC4CC2CC(C3)C4)cc1,"[-0.178669, 0.289673, -0.23995, -0.105764, 0.047457, 0.025411, -0.33013, 0.739941, -0.791927, -0.871848, 0.316414, -0.626855, -0.262501, 0.052885, -0.187168, -0.012244, -0.192836, 0.048547, -0.242076, -0.193197, -0.110719, -0.241652, 0.140183, 0.107906, 0.106246, 0.112199, 0.41323, 0.090196, 0.087083, 0.046269, 0.077079, 0.072636, 0.058473, 0.074845, 0.070038, 0.049041, 0.085682, 0.085801, 0.072083, 0.071904, 0.108444, 0.137869]"
CNC(=O)c1nnsc1-n1cnc2ccccc12,"[-0.172759, -0.331559, 0.5354, -0.691606, -0.050242, -0.085475, -0.207161, 0.18851, 0.094839, -0.05946, 0.190915, -0.480457, 0.158068, -0.152101, -0.103852, -0.083798, -0.173495, 0.090289, 0.105847, 0.105847, 0.105847, 0.3737, 0.151769, 0.1328, 0.115412, 0.117908, 0.124813]"
c1csc(C2CN(c3ncnc4ccsc34)CCO2)n1,"[0.038566, -0.222503, 0.071219, 0.141996, 0.12463, -0.09905, -0.084819, 0.342033, -0.486136, 0.279471, -0.542339, 0.261081, -0.195538, -0.130058, 0.074999, -0.188468, -0.073195, 0.039574, -0.324562, -0.400367, 0.123397, 0.184901, 0.086855, 0.096973, 0.096973, 0.087573, 0.153008, 0.182364, 0.095297, 0.095297, 0.085414, 0.085414]"
O=c1cc(N2CCOCC2)oc2cccc(F)c12,"[-0.686571, 0.490801, -0.49323, 0.403511, -0.107349, -0.0788, 0.039658, -0.344216, 0.039658, -0.0788, -0.204456, 0.279795, -0.235392, -0.018908, -0.261581, 0.319986, -0.153161, -0.259033, 0.175294, 0.105843, 0.105843, 0.079518, 0.079518, 0.079518, 0.079518, 0.105843, 0.105843, 0.153173, 0.121434, 0.156744]"
COC(=O)C1=C(C(=O)OC)[C@]2(C)C(C)=C(C)[C@@]1(C)C(=O)C2(C)C,"[-0.131756, -0.233984, 0.62082, -0.577875, -0.128807, -0.128673, 0.6167, -0.579413, -0.227428, -0.131756, 0.103414, -0.386768, 0.030498, -0.355898, 0.028884, -0.349897, 0.04677, -0.388381, 0.416526, -0.498268, 0.075189, -0.371846, -0.371846, 0.117992, 0.117992, 0.117992, 0.117992, 0.117992, 0.117992, 0.125773, 0.125773, 0.125773, 0.123479, 0.123479, 0.123479, 0.123745, 0.123745, 0.123745, 0.127117, 0.127117, 0.127117, 0.119251, 0.119251, 0.119251, 0.119251, 0.119251, 0.119251]"
CCC(C)(C)C([NH3+])c1ccc(OC)c2ccccc12,"[-0.318107, -0.128478, 0.173986, -0.398624, -0.398624, 0.087437, -0.466921, -0.043141, -0.110901, -0.251439, 0.21994, -0.215816, -0.130815, -0.041004, -0.123447, -0.10245, -0.09041, -0.148353, 0.044224, 0.10216, 0.10216, 0.10216, 0.070291, 0.070291, 0.117334, 0.117334, 0.117334, 0.117334, 0.117334, 0.117334, 0.095988, 0.391916, 0.391916, 0.391916, 0.125823, 0.132185, 0.10697, 0.10697, 0.10697, 0.104379, 0.11113, 0.109693, 0.116026]"
CC(C(N)=O)S(=O)(=O)c1nnc(-c2cccs2)n1C1CC1,"[-0.329666, -0.232555, 0.65362, -0.664841, -0.691078, 1.083079, -0.597204, -0.597204, 0.064938, -0.251184, -0.344054, 0.281661, -0.091324, -0.125421, -0.112316, -0.172066, 0.098777, -0.031469, 0.068316, -0.237022, -0.237022, 0.131813, 0.131813, 0.131813, 0.175945, 0.397149, 0.397149, 0.151413, 0.135996, 0.17283, 0.110356, 0.13194, 0.13194, 0.13194, 0.13194]"
Cn1c2ccc(Cl)cc2c2oc(-c3nnn[n-]3)cc(=O)c12,"[-0.216922, 0.018133, 0.126173, -0.162874, -0.143937, 0.133647, -0.15714, -0.168057, -0.076315, 0.143354, -0.132089, 0.235522, 0.226269, -0.376955, -0.222252, -0.220668, -0.367996, -0.342579, 0.444177, -0.627888, -0.08434, 0.123936, 0.123936, 0.123936, 0.142296, 0.139738, 0.148069, 0.170826]"
Cc1nc(-c2ccc(F)cc2)c(Cc2nnc(N)o2)s1,"[-0.404594, 0.290707, -0.486903, 0.130757, 0.020692, -0.0972, -0.230772, 0.302129, -0.17294, -0.227843, -0.086996, -0.030022, -0.242692, 0.387089, -0.343739, -0.539762, 0.614774, -0.70024, -0.273578, -0.004795, 0.148909, 0.148909, 0.148909, 0.106803, 0.151167, 0.151167, 0.106803, 0.153303, 0.153303, 0.413328, 0.413328]"
O=C([O-])c1cccc2ncnc(Nc3ccccc3)c12,"[-0.746268, 0.687568, -0.787907, -0.058044, -0.11495, -0.060706, -0.173398, 0.254514, -0.558802, 0.286044, -0.502668, 0.411829, -0.36951, 0.228449, -0.196825, -0.084349, -0.126937, -0.084349, -0.196825, -0.119054, 0.11789, 0.122275, 0.122197, 0.086615, 0.29287, 0.122652, 0.109567, 0.105901, 0.109567, 0.122652]"
CSc1ccccc1NC(=O)c1nnn2cc(C)[nH]c(=O)c12,"[-0.342932, -0.107884, -0.020338, -0.119289, -0.100678, -0.079359, -0.168612, 0.202777, -0.412035, 0.557448, -0.621054, 0.003696, -0.236817, -0.178966, 0.223242, -0.221227, 0.295096, -0.408979, -0.365119, 0.547769, -0.630702, -0.06163, 0.140097, 0.140097, 0.140097, 0.113214, 0.115712, 0.116408, 0.129415, 0.332515, 0.18437, 0.149226, 0.149226, 0.149226, 0.385988]"
Cn1c(C(=O)[O-])cc(N2CCC(O)C2)c1Br,"[-0.20621, 0.048628, -0.049474, 0.664529, -0.797822, -0.836745, -0.302378, 0.066679, -0.225572, -0.012071, -0.216646, 0.273545, -0.672137, -0.088887, 0.015405, -0.054456, 0.11649, 0.11649, 0.11649, 0.148079, 0.052968, 0.052968, 0.090939, 0.090939, 0.029847, 0.446117, 0.066142, 0.066142]"
COc1ccc(C(=O)Nc2nc(S(C)(=O)=O)ns2)c(OC)c1,"[-0.130849, -0.222479, 0.318419, -0.260431, -0.052165, -0.229479, 0.590652, -0.558817, -0.390104, 0.368004, -0.481838, 0.207921, 1.191292, -0.554373, -0.654027, -0.655324, -0.422004, 0.197253, 0.300129, -0.215214, -0.12985, -0.380301, 0.109872, 0.111026, 0.11624, 0.138294, 0.134959, 0.389294, 0.215092, 0.238382, 0.217599, 0.111464, 0.111413, 0.11692, 0.153031]"
C#CCN(CC#Cc1ccncc1)C(=O)OC(C)(C)C,"[-0.387117, -0.006664, -0.000815, -0.219166, 0.01899, -0.070433, -0.160219, 0.188763, -0.178875, 0.106806, -0.432347, 0.106806, -0.178875, 0.694233, -0.666187, -0.352647, 0.456334, -0.432087, -0.432087, -0.432087, 0.279032, 0.121954, 0.121954, 0.119587, 0.119587, 0.138649, 0.100858, 0.100858, 0.138649, 0.126284, 0.126284, 0.126284, 0.126284, 0.126284, 0.126284, 0.126284, 0.126284, 0.126284]"
Cc1c(N)cccc1Sc1nnnn1C1CCCC1,"[-0.362725, 0.020167, 0.245299, -0.720178, -0.202407, -0.081844, -0.183546, 0.012108, -0.022787, 0.200103, -0.364714, -0.13307, -0.15829, 0.065899, 0.117018, -0.178765, -0.105328, -0.11357, -0.169337, 0.121911, 0.121911, 0.121911, 0.352994, 0.352994, 0.125716, 0.116981, 0.114622, 0.08387, 0.084976, 0.084976, 0.070789, 0.070789, 0.070789, 0.070789, 0.084976, 0.084976]"
O(c1c(C)nc(OC)cc1)[C@@H]([C@@H]1C[NH2+]CC1)CC(C)C,"[-0.242282, 0.129221, 0.235373, -0.393111, -0.510449, 0.396786, -0.269227, -0.124609, -0.247789, -0.155474, 0.166839, -0.048859, -0.023132, -0.199109, 0.007664, -0.176423, -0.24004, 0.133388, -0.362417, -0.363358, 0.132526, 0.126154, 0.127977, 0.094883, 0.096536, 0.11272, 0.145739, 0.140109, 0.057948, 0.072477, 0.102167, 0.10952, 0.381282, 0.365247, 0.098744, 0.097943, 0.088026, 0.103703, 0.091309, 0.087301, 0.040743, 0.102567, 0.101988, 0.101391, 0.106466, 0.095512, 0.106029]"
CC1C=CC2=CCCC(O)C2C1CCC(O)CC(O)CC(=O)[O-],"[-0.35633, 0.058219, -0.124273, -0.178357, 0.060612, -0.172626, -0.102419, -0.204943, 0.240114, -0.650232, -0.087894, -0.017492, -0.15534, -0.196359, 0.271183, -0.630283, -0.287318, 0.288887, -0.633596, -0.371981, 0.748415, -0.790203, -0.837944, 0.102277, 0.102277, 0.102277, 0.056661, 0.095692, 0.106993, 0.095792, 0.07778, 0.07778, 0.084342, 0.084342, 0.031086, 0.425466, 0.072917, 0.049416, 0.064816, 0.064816, 0.08551, 0.08551, 0.023339, 0.398213, 0.099888, 0.099888, 0.024014, 0.365827, 0.126619, 0.126619]"
Brc1c2c(Cl)c(Cl)ccc2[nH]c(=O)c1O,"[-0.065355, -0.016805, -0.064238, 0.057348, -0.08423, 0.077212, -0.111787, -0.121527, -0.178378, 0.21634, -0.349259, 0.492204, -0.650772, 0.132433, -0.477638, 0.145253, 0.161074, 0.384313, 0.453811]"
[NH2+]=C(NC1CCCCC1)N(Cc1ccsc1)C1CC1,"[-0.652168, 0.581071, -0.399802, 0.164923, -0.189387, -0.119927, -0.124834, -0.119927, -0.189387, -0.270567, -0.052952, 0.057067, -0.166841, -0.194369, 0.092821, -0.248963, 0.086924, -0.249099, -0.249099, 0.405135, 0.405135, 0.371308, 0.06176, 0.085372, 0.085372, 0.071429, 0.071429, 0.068211, 0.068211, 0.071429, 0.071429, 0.085372, 0.085372, 0.100326, 0.100326, 0.127818, 0.167139, 0.17178, 0.069166, 0.125249, 0.125249, 0.125249, 0.125249]"
Fc1c(NN=C2C(=O)CC(C)(C)CC2=O)c(F)ccc1,"[-0.137107, 0.257862, -0.0696, -0.075636, -0.075041, -0.130255, 0.47804, -0.574798, -0.324836, 0.254658, -0.390457, -0.390457, -0.324836, 0.47804, -0.574798, 0.257862, -0.137107, -0.248163, -0.018504, -0.248163, 0.314159, 0.132872, 0.132872, 0.115384, 0.115384, 0.115384, 0.115384, 0.115384, 0.115384, 0.132872, 0.132872, 0.161713, 0.131923, 0.161713]"
COc1cc2c(cc1OC)CC(=O)N(CC=Cc1ccccc1)C=C2,"[-0.128093, -0.238258, 0.152267, -0.265018, 0.057247, 0.081307, -0.283018, 0.165017, -0.234814, -0.129097, -0.292796, 0.550059, -0.667549, -0.112775, -0.026778, -0.120385, -0.145418, 0.099646, -0.148688, -0.097195, -0.111552, -0.097195, -0.148688, -0.023949, -0.207228, 0.109063, 0.109063, 0.109063, 0.131831, 0.136033, 0.109063, 0.109063, 0.109063, 0.128695, 0.128695, 0.096759, 0.096759, 0.111589, 0.115074, 0.109861, 0.107551, 0.106523, 0.107551, 0.109861, 0.105464, 0.126324]"
O=C([O-])C1CC12CCN(C(=O)OCc1ccccc1)C2,"[-0.856134, 0.736378, -0.828079, -0.227196, -0.283841, 0.151514, -0.176676, -0.000236, -0.205918, 0.685162, -0.706574, -0.310954, 0.03903, 0.066417, -0.149295, -0.094526, -0.107841, -0.094526, -0.149295, -0.049232, 0.119424, 0.121735, 0.121735, 0.089971, 0.089971, 0.073767, 0.073767, 0.086708, 0.086708, 0.111699, 0.107604, 0.104656, 0.107604, 0.111699, 0.077388, 0.077388]"
Cc1ccccc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.392673, 0.147723, -0.151959, -0.071513, -0.10081, -0.093636, -0.112381, 0.560265, -0.72297, -0.088018, -0.167877, -0.001259, -0.218936, 0.692158, -0.679538, -0.357849, 0.456589, -0.431828, -0.431828, -0.431828, -0.034421, 0.126798, 0.126798, 0.126798, 0.120494, 0.114384, 0.118678, 0.11738, 0.12192, 0.101009, 0.101009, 0.078544, 0.078544, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.08537, 0.08537]"
OC(c1ccccc1)C(c1ccccc1)c1ccccn1,"[-0.626609, 0.202602, 0.025865, -0.134698, -0.098152, -0.111552, -0.093723, -0.136862, -0.13929, 0.08533, -0.150826, -0.086093, -0.111409, -0.091389, -0.149592, 0.251242, -0.190892, -0.024765, -0.15608, 0.109623, -0.462286, 0.433026, 0.044002, 0.107339, 0.106976, 0.105319, 0.106217, 0.104106, 0.083701, 0.107878, 0.10376, 0.10367, 0.105405, 0.108882, 0.133351, 0.121063, 0.126124, 0.088736]"
S(=O)(=O)(N=C(N)CCSCc1nc([NH+]=C(N)N)sc1)C,"[1.357777, -0.723773, -0.695193, -0.749648, 0.580454, -0.638148, -0.225623, -0.127035, -0.173445, -0.193464, 0.25002, -0.457836, 0.329287, -0.434005, 0.70234, -0.669781, -0.695703, 0.068118, -0.291755, -0.56344, 0.388385, 0.366558, 0.116157, 0.128543, 0.109811, 0.110303, 0.125011, 0.134944, 0.396458, 0.363649, 0.428745, 0.412958, 0.424008, 0.191589, 0.212323, 0.225187, 0.216221]"
Clc1c(OCC)c(Cl)c(O)c(C[NH3+])c1OCC,"[-0.059086, -0.077042, 0.170443, -0.307082, 0.12505, -0.360249, -0.094519, -0.056733, 0.240592, -0.471038, -0.14231, 0.05177, -0.43087, 0.172222, -0.301239, 0.120079, -0.364733, 0.058264, 0.057722, 0.119088, 0.116689, 0.122045, 0.450528, 0.110722, 0.113009, 0.39548, 0.399352, 0.364493, 0.054338, 0.063616, 0.118276, 0.123632, 0.117489]"
CC(C)C([NH3+])C1(Cc2ccccc2Br)CC1,"[-0.365252, 0.068807, -0.365252, 0.122295, -0.485092, 0.098439, -0.214979, 0.072612, -0.13169, -0.093931, -0.086037, -0.146837, 0.056266, -0.113567, -0.267283, -0.267283, 0.107836, 0.107836, 0.107836, 0.064958, 0.107836, 0.107836, 0.107836, 0.077574, 0.397745, 0.397745, 0.397745, 0.091123, 0.091123, 0.121373, 0.10944, 0.117501, 0.125684, 0.11994, 0.11994, 0.11994, 0.11994]"
CC(C)N1c2sc(-c3ccsc3)nc2CC1C(=O)NC1CC1,"[-0.38991, 0.21436, -0.38991, -0.207349, 0.029603, 0.008527, 0.153075, 0.022432, -0.156298, -0.185548, 0.111051, -0.229022, -0.448634, 0.124794, -0.197807, 0.001743, 0.530778, -0.675638, -0.41321, 0.152108, -0.262426, -0.262426, 0.115944, 0.115944, 0.115944, 0.05874, 0.115944, 0.115944, 0.115944, 0.134391, 0.167766, 0.172749, 0.10644, 0.10644, 0.101623, 0.354562, 0.080599, 0.122685, 0.122685, 0.122685, 0.122685]"
CC(C)Cn1ccnc(SC(C)C(=O)[O-])c1=O,"[-0.365455, 0.107368, -0.365455, -0.071395, -0.02786, -0.024211, -0.029259, -0.290573, 0.073706, -0.100379, -0.059609, -0.343199, 0.707129, -0.842476, -0.790154, 0.436916, -0.643784, 0.108002, 0.108002, 0.108002, 0.054765, 0.108002, 0.108002, 0.108002, 0.102764, 0.102764, 0.149975, 0.119754, 0.106462, 0.11473, 0.11473, 0.11473]"
N#Cc1cnn(-c2cccc(Cl)c2)c1-n1cccc1,"[-0.520472, 0.353925, -0.147788, 0.01967, -0.326788, 0.087033, 0.160819, -0.169964, -0.046063, -0.160432, 0.174832, -0.131545, -0.22863, 0.198685, -0.004986, -0.087633, -0.182849, -0.182849, -0.087633, 0.171386, 0.137249, 0.126213, 0.14156, 0.15638, 0.137528, 0.137412, 0.137412, 0.137528]"
[NH3+]Cc1ncc(Cc2ccccc2Br)o1,"[-0.419686, -0.06081, 0.368399, -0.473452, -0.112325, 0.216519, -0.230015, 0.06971, -0.141253, -0.094977, -0.087099, -0.139202, 0.050377, -0.124562, -0.224052, 0.401452, 0.401452, 0.401452, 0.153071, 0.153071, 0.15567, 0.126196, 0.126196, 0.123559, 0.113678, 0.118818, 0.127817]"
S(=O)(=O)(c1ccccc1)C1c2ncc(C)cc2CCC1,"[1.104718, -0.681582, -0.664587, -0.117125, -0.080601, -0.082006, -0.058592, -0.089027, -0.079943, -0.201904, 0.198687, -0.41551, 0.016173, 0.125525, -0.372584, -0.161041, 0.047987, -0.163054, -0.103079, -0.138471, 0.132254, 0.121166, 0.121549, 0.126264, 0.128952, 0.163016, 0.098987, 0.122877, 0.124538, 0.123729, 0.127106, 0.094369, 0.094882, 0.079666, 0.083336, 0.088134, 0.08519]"
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]"
CCCOc1cc(Br)cn(CC#N)c1=O,"[-0.324755, -0.108827, 0.067639, -0.248603, 0.131333, -0.229383, 0.063482, -0.105552, -0.077839, -0.025803, -0.094653, 0.352303, -0.498448, 0.422744, -0.656281, 0.103259, 0.103259, 0.103259, 0.08006, 0.08006, 0.078398, 0.078398, 0.165314, 0.170618, 0.185009, 0.185009]"
CC(CCn1cccn1)OC(=O)c1ccsc1,"[-0.408288, 0.259032, -0.215154, -0.055332, 0.193489, -0.082066, -0.244418, -0.001497, -0.449416, -0.302441, 0.61791, -0.622824, -0.096225, -0.123282, -0.186964, 0.146504, -0.177625, 0.132163, 0.121913, 0.128158, 0.052877, 0.098946, 0.101715, 0.098125, 0.10266, 0.152646, 0.146701, 0.127806, 0.134403, 0.172937, 0.177547]"
O=C([O-])c1nn2cc(-c3cccs3)nc2s1,"[-0.771282, 0.689864, -0.764228, 0.021464, -0.248173, 0.16118, -0.187538, 0.156534, -0.032023, -0.149229, -0.119856, -0.192577, 0.061277, -0.509618, 0.2016, 0.073529, 0.184949, 0.124387, 0.134355, 0.165386]"
COCN(c1ncc(Br)cn1)S(C)(=O)=O,"[-0.128483, -0.304995, 0.155626, -0.369653, 0.511132, -0.430062, 0.120034, -0.013771, -0.103004, 0.120034, -0.430062, 1.316735, -0.574304, -0.652929, -0.652929, 0.098279, 0.098279, 0.098279, 0.084571, 0.084571, 0.130984, 0.130984, 0.236894, 0.236894, 0.236894]"
CCc1nc(C(=O)CCC(=O)[O-])sc1C(=O)[O-],"[-0.314844, -0.122524, 0.254117, -0.38345, 0.028617, 0.484219, -0.522226, -0.243798, -0.260357, 0.750287, -0.871159, -0.820177, 0.12379, -0.197896, 0.709384, -0.773921, -0.824455, 0.101283, 0.101283, 0.101283, 0.095787, 0.095787, 0.129815, 0.129815, 0.114671, 0.114671]"
[NH3+]CCNc1cccc2cccc(S(=O)(=O)[O-])c12,"[-0.43651, 0.031147, -0.004244, -0.49681, 0.172289, -0.167661, -0.082083, -0.133691, 0.073433, -0.133691, -0.093313, -0.077151, -0.144738, 1.276599, -0.74078, -0.74078, -0.777351, -0.008577, 0.395023, 0.395023, 0.395023, 0.083893, 0.083893, 0.075532, 0.075532, 0.257861, 0.118678, 0.116312, 0.121689, 0.121689, 0.122529, 0.121236]"
COn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc12,"[-0.171172, -0.133124, 0.028836, 0.37429, -0.551837, 0.368163, -0.538159, 0.031859, -0.178318, -0.009537, 0.069109, -0.146732, -0.093918, -0.101237, -0.093918, -0.146732, 0.064963, -0.154148, -0.081818, -0.081818, -0.159896, 0.069646, 0.122561, 0.122561, 0.122561, 0.092513, 0.092513, 0.116476, 0.110217, 0.109071, 0.110217, 0.116476, 0.135661, 0.124505, 0.124505, 0.135661]"
COCCC(C)C(=O)Nc1nnc2cc(C)ccn12,"[-0.128385, -0.316209, 0.074049, -0.181777, -0.061552, -0.343847, 0.605185, -0.629531, -0.454482, 0.412637, -0.397758, -0.441781, 0.305726, -0.263227, 0.208231, -0.381237, -0.208483, 0.01853, -0.065185, 0.090891, 0.090891, 0.090891, 0.056901, 0.056901, 0.086694, 0.086694, 0.101968, 0.116122, 0.116122, 0.116122, 0.375606, 0.160198, 0.131003, 0.131003, 0.131003, 0.146435, 0.163648]"
CN(C)C(Cn1cncn1)=C1N=C(c2c(F)cccc2F)OC1=O,"[-0.240758, 0.097181, -0.240758, 0.182358, -0.134517, 0.160535, 0.119391, -0.517021, 0.165377, -0.362453, -0.116813, -0.434013, 0.399919, -0.259922, 0.313236, -0.144016, -0.261213, -0.010324, -0.261213, 0.313236, -0.144016, -0.316854, 0.534588, -0.610277, 0.121181, 0.121181, 0.121181, 0.121181, 0.121181, 0.121181, 0.145351, 0.145351, 0.157766, 0.145487, 0.159755, 0.127795, 0.159755]"
[O-]C(=O)C1=C[C@H]([NH3+])[C@@H](NC(=O)C)[C@H](c2onc(CCCC)n2)O1,"[-0.79464, 0.686643, -0.789787, 0.125833, -0.347658, 0.178765, -0.451356, 0.053036, -0.454815, 0.661232, -0.664791, -0.489944, 0.074283, 0.368929, -0.075752, -0.32969, 0.385722, -0.207423, -0.11558, -0.072115, -0.329022, -0.516607, -0.237562, 0.160646, 0.113362, 0.395533, 0.359245, 0.404539, 0.105343, 0.356431, 0.148412, 0.1658, 0.167304, 0.149379, 0.11979, 0.118062, 0.074214, 0.072625, 0.066514, 0.066275, 0.09806, 0.100352, 0.100413]"
Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)C[NH+](Cc1ccccc1)CN2,"[-0.372313, 0.09974, -0.148347, -0.082184, -0.090759, -0.158886, 0.101203, -0.247528, 0.352853, -0.321752, 0.581698, -0.677995, -0.480855, 0.682682, -0.660144, -0.027092, -0.031393, -0.097701, 0.060586, -0.144871, -0.095164, -0.092949, -0.090516, -0.145606, 0.100958, -0.370693, 0.127987, 0.127987, 0.127987, 0.119991, 0.115608, 0.116204, 0.138481, 0.400914, 0.132732, 0.132732, 0.328112, 0.140745, 0.140745, 0.126005, 0.108979, 0.108274, 0.108979, 0.126005, 0.139366, 0.139366, 0.34983]"
O=S(=O)(CCn1ccnc1)c1ccc(Br)cc1,"[-0.662334, 1.142092, -0.661007, -0.35228, -0.009663, 0.049908, -0.134302, -0.041064, -0.547523, 0.096681, -0.128008, -0.054114, -0.135658, 0.138718, -0.117805, -0.134168, -0.055432, 0.175535, 0.177251, 0.114384, 0.10781, 0.162399, 0.127297, 0.146682, 0.142243, 0.155078, 0.155606, 0.141673]"
Cc1noc(C2CCOC3CC[NH+](Cc4nccs4)CC23)n1,"[-0.419797, 0.44099, -0.369136, -0.091777, 0.416943, -0.083897, -0.191423, 0.082826, -0.35169, 0.172786, -0.216521, -0.034438, -0.000225, -0.110947, 0.16674, -0.387135, 0.037227, -0.225052, 0.09295, -0.079444, -0.078136, -0.544211, 0.1568, 0.1568, 0.1568, 0.127658, 0.105955, 0.105955, 0.062378, 0.062378, 0.050659, 0.115184, 0.115184, 0.115073, 0.115073, 0.322916, 0.162927, 0.162927, 0.127224, 0.18569, 0.13528, 0.13528, 0.095227]"
O=C1c2c(cccc2)OC(c2ccccc2)C1(C[NH+](C)C)C,"[-0.511482, 0.425829, -0.185266, 0.272761, -0.215486, -0.022831, -0.135582, -0.051086, -0.267768, 0.100994, 0.032546, -0.135438, -0.092537, -0.100227, -0.089233, -0.133491, 0.008262, -0.098702, 0.093485, -0.251909, -0.246613, -0.397604, 0.144265, 0.116247, 0.11828, 0.114174, 0.084792, 0.121849, 0.109397, 0.106037, 0.110027, 0.097669, 0.135546, 0.125084, 0.348321, 0.156991, 0.145496, 0.147538, 0.145073, 0.141179, 0.148246, 0.126459, 0.136092, 0.122618]"
Cc1ncncc1C1NCCCC1NC(=O)OC(C)(C)C,"[-0.413896, 0.339207, -0.481647, 0.275066, -0.451136, 0.116983, -0.089774, 0.082561, -0.488919, 0.020109, -0.140975, -0.19341, 0.136031, -0.51319, 0.758439, -0.676008, -0.387525, 0.458591, -0.432687, -0.432687, -0.432687, 0.143148, 0.143148, 0.143148, 0.093572, 0.102843, 0.062385, 0.281088, 0.05733, 0.05733, 0.080145, 0.080145, 0.093236, 0.093236, 0.059471, 0.333833, 0.124833, 0.124833, 0.124833, 0.124833, 0.124833, 0.124833, 0.124833, 0.124833, 0.124833]"
FC(F)(F)c1ccnc(Br)c1OC1CC1,"[-0.245922, 0.781277, -0.245922, -0.245922, -0.154448, -0.117951, 0.121651, -0.36224, 0.162294, -0.083107, 0.178983, -0.28173, 0.158295, -0.268919, -0.268919, 0.158862, 0.114614, 0.090282, 0.127205, 0.127205, 0.127205, 0.127205]"
COc1ccc(COC2(C[NH3+])CCC(C)CC2)cc1,"[-0.126075, -0.255592, 0.260242, -0.23033, -0.118099, 0.032354, 0.023536, -0.353682, 0.263173, -0.061291, -0.425916, -0.226532, -0.149856, 0.081476, -0.365252, -0.149856, -0.226532, -0.118099, -0.23033, 0.104717, 0.104717, 0.104717, 0.129265, 0.109978, 0.068779, 0.068779, 0.114213, 0.114213, 0.39417, 0.39417, 0.39417, 0.096386, 0.096386, 0.075407, 0.075407, 0.04245, 0.10197, 0.10197, 0.10197, 0.075407, 0.075407, 0.096386, 0.096386, 0.109978, 0.129265]"
Cc1cc(=O)[nH]c(Nn2ccc3c(cnc4ncnn34)c2=O)n1,"[-0.412819, 0.407909, -0.434556, 0.619633, -0.707718, -0.423726, 0.531902, -0.352852, 0.055182, 0.073369, -0.266076, 0.234044, -0.201184, 0.179625, -0.442772, 0.4442, -0.558313, 0.216605, -0.352758, 0.070535, 0.476069, -0.584306, -0.540126, 0.143332, 0.137719, 0.145148, 0.166585, 0.400735, 0.351738, 0.174972, 0.161666, 0.123503, 0.162737]"
CC(CC[NH3+])N1C2=NCCCC2N=C1C1CCCC[NH2+]1,"[-0.394532, 0.181248, -0.221796, 0.056248, -0.447196, -0.198461, 0.314854, -0.468733, 0.029605, -0.150115, -0.156468, 0.079276, -0.548833, 0.306554, 0.057756, -0.182059, -0.124683, -0.159458, 0.00247, -0.198745, 0.118074, 0.118074, 0.118074, 0.081109, 0.090602, 0.090602, 0.095388, 0.095388, 0.400111, 0.400111, 0.400111, 0.067466, 0.067466, 0.081686, 0.081686, 0.09043, 0.09043, 0.095916, 0.136333, 0.106204, 0.106204, 0.084558, 0.084558, 0.095358, 0.095358, 0.108609, 0.108609, 0.357277, 0.357277]"
COc1ccccc1-n1ncc(C(=O)[O-])c1C(C)(C)C,"[-0.134321, -0.212869, 0.198583, -0.228776, -0.05355, -0.122481, -0.139201, 0.021067, 0.117756, -0.444794, -0.010045, -0.229024, 0.735325, -0.807407, -0.837355, 0.081974, 0.235261, -0.382111, -0.382111, -0.382111, 0.110345, 0.110345, 0.110345, 0.136301, 0.11164, 0.113854, 0.135242, 0.141488, 0.111848, 0.111848, 0.111848, 0.111848, 0.111848, 0.111848, 0.111848, 0.111848, 0.111848]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)C(O)=C3/C=N/NC(=O)N,"[-0.643936, 0.633624, -0.232776, 0.224284, -0.14254, 0.258646, -0.227542, -0.091925, -0.059248, 0.009352, -0.318831, -0.270659, 0.325666, -0.422658, -0.422658, 0.210534, -0.460715, -0.140145, 0.06536, -0.218662, -0.313988, 0.744306, -0.760098, -0.777972, 0.143778, 0.124698, 0.14221, 0.164964, 0.132812, 0.132812, 0.132812, 0.132812, 0.132812, 0.132812, 0.407049, 0.114414, 0.340762, 0.398913, 0.398913]"
CC(C)Cn1ncc(C(=O)N(C)c2nc3ccccc3o2)c1C1CC1,"[-0.364626, 0.110537, -0.364626, -0.101915, 0.146137, -0.398341, 0.01177, -0.242495, 0.558963, -0.598793, -0.174599, -0.206768, 0.52289, -0.57219, 0.147265, -0.162354, -0.110856, -0.098448, -0.1934, 0.175026, -0.240713, 0.130085, -0.060507, -0.219812, -0.219812, 0.109049, 0.109049, 0.109049, 0.046086, 0.109049, 0.109049, 0.109049, 0.101694, 0.101694, 0.146941, 0.126793, 0.126793, 0.126793, 0.130882, 0.112719, 0.113586, 0.147267, 0.104789, 0.121812, 0.121812, 0.121812, 0.121812]"
CC1(C)Cc2c(nn(-c3ccccc3)c(=O)c2C#N)CO1,"[-0.427113, 0.390335, -0.440023, -0.285225, 0.131535, 0.122493, -0.220472, 0.053134, 0.133759, -0.166811, -0.078898, -0.093391, -0.07626, -0.158043, 0.465836, -0.619691, -0.138514, 0.33769, -0.458625, 0.007619, -0.3539, 0.129805, 0.129805, 0.129805, 0.129805, 0.129805, 0.129805, 0.141338, 0.141338, 0.136203, 0.117584, 0.114869, 0.117584, 0.136203, 0.095309, 0.095309]"
O=C1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)[C@](O)([C@@H](O)C(=O)CC4)CC3)CC2)CC1,"[-0.585336, 0.51586, 0.033982, -0.366628, -0.044481, -0.030719, -0.052975, 0.07876, -0.383789, 0.251827, -0.628421, 0.063267, -0.542674, 0.492011, -0.57646, -0.250622, -0.161288, -0.217422, -0.153777, -0.148906, -0.165536, -0.156422, -0.278141, 0.123647, 0.123023, 0.12062, 0.063154, 0.064319, 0.060334, 0.107817, 0.110892, 0.110803, 0.40838, 0.063591, 0.441799, 0.130702, 0.114815, 0.08055, 0.091308, 0.089174, 0.089301, 0.087968, 0.08197, 0.074677, 0.082409, 0.081326, 0.075626, 0.081942, 0.087066, 0.12847, 0.132207]"
Fc1ccc(C2(c3ccc(F)cc3)N=C(c3ncccn3)NC2)cc1,"[-0.17539, 0.29093, -0.231078, -0.109064, 0.019325, 0.194579, 0.021051, -0.093107, -0.234946, 0.294695, -0.176335, -0.232205, -0.114727, -0.545551, 0.310607, 0.334635, -0.431389, 0.167839, -0.177283, 0.170879, -0.434013, -0.409751, -0.03722, -0.092368, -0.233508, 0.147084, 0.113314, 0.105446, 0.146597, 0.147384, 0.117262, 0.115249, 0.153304, 0.114, 0.347448, 0.091602, 0.076427, 0.104741, 0.143533]"
CC1CCN(C)c2ccccc2N1Cc1cc(=O)n2nccc2[nH]1,"[-0.387522, 0.168797, -0.201029, -0.021742, -0.186035, -0.231188, 0.099322, -0.182124, -0.114372, -0.113157, -0.18023, 0.092485, -0.199947, -0.112446, 0.302052, -0.420404, 0.546831, -0.661677, -0.001359, -0.429449, 0.065308, -0.351151, 0.302039, -0.328638, 0.112838, 0.112838, 0.112838, 0.026314, 0.095849, 0.095849, 0.063874, 0.063874, 0.100537, 0.100537, 0.100537, 0.116275, 0.105121, 0.105121, 0.111193, 0.119231, 0.119231, 0.158948, 0.14139, 0.182198, 0.401044]"
CCC([NH3+])(CC)c1noc(-c2ccc(Br)cn2)n1,"[-0.320893, -0.159166, 0.226628, -0.503889, -0.159166, -0.320893, 0.269978, -0.273136, -0.076017, 0.342885, 0.140085, -0.103063, -0.074063, 0.078526, -0.090014, 0.06402, -0.347065, -0.431719, 0.108096, 0.108096, 0.108096, 0.107536, 0.107536, 0.405935, 0.405935, 0.405935, 0.107536, 0.107536, 0.108096, 0.108096, 0.108096, 0.152668, 0.160041, 0.127725]"
COc1cccc(C([NH3+])(C(C)C)C(C)[NH+](C)C)c1,"[-0.136916, -0.237691, 0.27163, -0.230747, -0.051566, -0.194281, 0.039919, 0.16161, -0.501005, 0.035865, -0.371582, -0.371582, 0.058867, -0.396955, 0.04871, -0.249968, -0.249968, -0.241351, 0.108668, 0.108668, 0.108668, 0.129405, 0.116656, 0.137792, 0.396518, 0.396518, 0.396518, 0.085159, 0.12216, 0.12216, 0.12216, 0.12216, 0.12216, 0.12216, 0.113319, 0.141042, 0.141042, 0.141042, 0.303833, 0.153999, 0.153999, 0.153999, 0.153999, 0.153999, 0.153999, 0.135211]"
n1c(N)nc2c(c1N)c(/C=C/c1ccccc1)ccc2,"[-0.674523, 0.629024, -0.714834, -0.697881, 0.277972, -0.191808, 0.501655, -0.625456, 0.113841, -0.14483, -0.129895, 0.090332, -0.143975, -0.097378, -0.103419, -0.097378, -0.143975, -0.179428, -0.054964, -0.200119, 0.376453, 0.376453, 0.358848, 0.358848, 0.120452, 0.110155, 0.112291, 0.107234, 0.104387, 0.107234, 0.112291, 0.11136, 0.114489, 0.116543]"
O=C1OC(c2nn3c(-c4ccco4)nnc3s2)Cc2ccccc21,"[-0.622512, 0.629285, -0.305259, 0.170744, 0.133515, -0.232639, 0.084977, 0.201076, 0.119458, -0.183596, -0.194766, 0.045271, -0.159387, -0.338262, -0.359276, 0.188018, 0.091606, -0.246313, 0.133332, -0.151857, -0.046444, -0.10584, -0.067219, -0.14275, 0.130826, 0.16393, 0.15885, 0.146638, 0.133459, 0.133459, 0.131027, 0.117091, 0.122682, 0.120878]"
Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1-n1cnnn1,"[-0.387926, 0.152589, -0.146662, -0.047465, -0.181488, 1.155611, -0.638517, -0.617931, -0.311464, -0.055195, 0.042936, -0.345774, 0.047242, -0.063174, 0.146319, -0.386866, 0.002011, 0.116706, 0.110397, -0.330579, -0.112904, -0.163887, 0.138679, 0.138679, 0.138679, 0.143627, 0.127595, 0.094442, 0.094442, 0.080597, 0.080597, 0.080597, 0.080597, 0.094442, 0.094442, 0.139263, 0.139263, 0.139263, 0.210814]"
CC(CNC(=O)c1nccnc1N)c1ccccc1,"[-0.358902, 0.014161, 0.005063, -0.382262, 0.518093, -0.649496, -0.055317, -0.287456, -0.020089, 0.106456, -0.45767, 0.424099, -0.63626, 0.075013, -0.15605, -0.095908, -0.11862, -0.095908, -0.15605, 0.112116, 0.112116, 0.112116, 0.068637, 0.07098, 0.07098, 0.304213, 0.105137, 0.10839, 0.366575, 0.366575, 0.106551, 0.105207, 0.105753, 0.105207, 0.106551]"
COc1cc(C)c(C(O)(CC(=O)[O-])C(C)C)c(C)c1,"[-0.125395, -0.257135, 0.270685, -0.318841, 0.158378, -0.363388, -0.142417, 0.318066, -0.594617, -0.398387, 0.744454, -0.832595, -0.778744, 0.03574, -0.353712, -0.353712, 0.158378, -0.363388, -0.318841, 0.104845, 0.104845, 0.104845, 0.124319, 0.111731, 0.111731, 0.111731, 0.352426, 0.122017, 0.122017, 0.05599, 0.104911, 0.104911, 0.104911, 0.104911, 0.104911, 0.104911, 0.111731, 0.111731, 0.111731, 0.124319]"
CCN1C(=O)C(C)c2cc(C(O)C(C)(C)C)ccc21,"[-0.357674, 0.041856, -0.153763, 0.515002, -0.648407, -0.083099, -0.33076, -0.00428, -0.164055, 0.008899, 0.163444, -0.628849, 0.200458, -0.383885, -0.383885, -0.383885, -0.129647, -0.191281, 0.115666, 0.116363, 0.116363, 0.116363, 0.081868, 0.081868, 0.122217, 0.117049, 0.117049, 0.117049, 0.118505, 0.057259, 0.408272, 0.109105, 0.109105, 0.109105, 0.109105, 0.109105, 0.109105, 0.109105, 0.109105, 0.109105, 0.11834, 0.127634]"
Nc1nc2c(c(C(F)(F)F)n1)CC(=O)N2C1CCCC1,"[-0.672929, 0.631275, -0.564519, 0.363909, -0.102461, 0.063374, 0.750393, -0.247008, -0.247008, -0.247008, -0.55995, -0.309345, 0.583424, -0.583827, -0.213125, 0.17047, -0.190767, -0.113238, -0.113238, -0.190767, 0.392351, 0.392351, 0.166485, 0.166485, 0.059901, 0.084966, 0.084966, 0.068726, 0.068726, 0.068726, 0.068726, 0.084966, 0.084966]"
COC(=O)c1c(-c2ccccc2)noc1N1CCOCC1,"[-0.125327, -0.230371, 0.623821, -0.626052, -0.36762, 0.210348, 0.032616, -0.119243, -0.096441, -0.094567, -0.096441, -0.119243, -0.369455, -0.104481, 0.361618, -0.106304, -0.063341, 0.046543, -0.354761, 0.046543, -0.063341, 0.107087, 0.107087, 0.107087, 0.115213, 0.110105, 0.108234, 0.110105, 0.115213, 0.105055, 0.105055, 0.078786, 0.078786, 0.078786, 0.078786, 0.105055, 0.105055]"
Cc1cc(C(F)(F)F)n(CC(C)CNc2nnc(C)o2)n1,"[-0.385691, 0.270037, -0.288684, -0.116816, 0.761802, -0.248335, -0.248335, -0.248335, 0.189688, -0.101595, 0.038648, -0.367139, 0.013272, -0.396702, 0.542847, -0.522367, -0.416466, 0.458772, -0.443017, -0.271223, -0.424166, 0.133371, 0.133371, 0.133371, 0.174748, 0.106868, 0.106868, 0.069853, 0.112397, 0.112397, 0.112397, 0.076822, 0.076822, 0.371274, 0.161081, 0.161081, 0.161081]"
Fc1ccc(C(O)(C(O)(c2ccc(F)cc2)C)Cn2ncnc2)cc1,"[-0.173092, 0.298488, -0.222009, -0.094016, -0.019463, 0.227556, -0.583841, 0.283281, -0.596931, -0.024808, -0.087745, -0.238285, 0.295467, -0.175162, -0.233216, -0.084148, -0.42651, -0.168287, 0.187652, -0.41442, 0.169146, -0.519815, 0.119286, -0.074825, -0.235957, 0.14688, 0.11463, 0.407597, 0.440105, 0.113645, 0.146262, 0.147523, 0.1105, 0.132723, 0.123547, 0.127032, 0.114075, 0.119892, 0.143965, 0.141793, 0.113139, 0.148347]"
s1c(C2N=C(C)/C(=C(/OCC)O)NC2=O)ccc1,"[0.0575, -0.027476, 0.022054, -0.521194, 0.326138, -0.401485, -0.11917, 0.415517, -0.306935, 0.12076, -0.362192, -0.502747, -0.345215, 0.540745, -0.702, -0.174807, -0.113441, -0.191444, 0.122154, 0.137554, 0.137608, 0.12132, 0.081738, 0.070092, 0.11797, 0.119995, 0.120229, 0.474153, 0.342698, 0.14177, 0.132479, 0.165632]"
CC(C)(C)N(Cc1nc(Br)cs1)C(=O)[O-],"[-0.408695, 0.36935, -0.408695, -0.408695, -0.310755, -0.072139, 0.206927, -0.425152, 0.21312, -0.107556, -0.273481, 0.096594, 0.772354, -0.819118, -0.862864, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.107503, 0.107503, 0.206631]"
s1/c(=C\c2ccc(O)cc2)c(=O)n2c1=NN[C@@]1(N2)CC[C@@H](C)CC1,"[-0.015219, -0.120095, -0.087383, 0.058087, -0.107356, -0.237733, 0.339053, -0.560652, -0.237733, -0.107356, 0.49752, -0.591527, -0.038554, 0.191317, -0.349088, -0.350221, 0.336056, -0.373643, -0.222689, -0.148157, 0.081807, -0.370546, -0.148157, -0.222689, 0.134505, 0.114768, 0.141831, 0.464598, 0.141831, 0.114768, 0.312812, 0.307929, 0.098873, 0.098873, 0.076163, 0.076163, 0.043913, 0.102619, 0.102619, 0.102619, 0.076163, 0.076163, 0.098873, 0.098873]"
CC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C,"[-0.373987, 0.079027, 0.006731, -0.546836, 1.194154, -0.651726, -0.643833, -0.124943, -0.085617, -0.084739, -0.060013, -0.086358, -0.07819, -0.143907, 0.200316, -0.373682, -0.346667, 0.10007, 0.054326, -0.246492, 0.125961, 0.125961, 0.125961, 0.092943, 0.082438, 0.082438, 0.363965, 0.129664, 0.125611, 0.116672, 0.125611, 0.129664, 0.17713, 0.136114, 0.136114, 0.136114]"
C[NH+]1CCC(C(=O)c2c(F)c(F)cc(F)c2F)CC1,"[-0.251217, 0.04037, -0.037835, -0.168609, -0.103369, 0.496239, -0.493055, -0.232095, 0.167145, -0.112269, 0.196914, -0.126352, -0.293354, 0.196914, -0.126352, 0.167145, -0.112269, -0.168609, -0.037835, 0.142979, 0.142979, 0.142979, 0.338651, 0.119419, 0.119419, 0.107596, 0.107596, 0.099971, 0.22287, 0.107596, 0.107596, 0.119419, 0.119419]"
CCOC(=O)C1C(=O)CC2CN(C(=O)OC(C)(C)C)CC1[NH+]2C,"[-0.361623, 0.122635, -0.276004, 0.62754, -0.580073, -0.329187, 0.543972, -0.51962, -0.356187, 0.103709, -0.079766, -0.229719, 0.707126, -0.664799, -0.345794, 0.454774, -0.433245, -0.433245, -0.433245, -0.086057, 0.108296, 0.014539, -0.252509, 0.119682, 0.119682, 0.119682, 0.07479, 0.07479, 0.192235, 0.180115, 0.180115, 0.130643, 0.109336, 0.109336, 0.127014, 0.127014, 0.127014, 0.127014, 0.127014, 0.127014, 0.127014, 0.127014, 0.127014, 0.113328, 0.113328, 0.128026, 0.340043, 0.150074, 0.150074, 0.150074]"
N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl,"[-0.541241, 0.396678, -0.148676, -0.319596, 1.159144, -0.661858, -0.660661, -0.143564, -0.144071, 0.16025, -0.121763, -0.116115, -0.121227, 0.147278, -0.098252, 0.162947, 0.164219, 0.197765, 0.19908, 0.169486, 0.160814, 0.159361]"
Cc1[nH]c2ccccc2c1-c1n[nH]c2cc(N)ccc12,"[-0.391599, 0.239156, -0.340041, 0.165356, -0.205327, -0.124137, -0.146112, -0.146336, -0.029318, -0.196763, 0.155553, -0.420658, -0.173046, 0.187367, -0.35458, 0.317802, -0.724328, -0.254159, -0.08709, -0.119434, 0.130189, 0.130189, 0.130189, 0.363584, 0.127655, 0.101737, 0.103605, 0.102806, 0.357924, 0.144468, 0.3614, 0.3614, 0.125404, 0.107143]"
Cc1nocc1C1[NH2+]CCCC1NC(=O)OC(C)(C)C,"[-0.387018, 0.258383, -0.361876, -0.036567, 0.026744, -0.146345, 0.095022, -0.233838, -0.003841, -0.144453, -0.18335, 0.12756, -0.504543, 0.751656, -0.667226, -0.38936, 0.458573, -0.433791, -0.433791, -0.433791, 0.145706, 0.145706, 0.145706, 0.173448, 0.123982, 0.371472, 0.371472, 0.108402, 0.108402, 0.09145, 0.09145, 0.09963, 0.09963, 0.074675, 0.364088, 0.125181, 0.125181, 0.125181, 0.125181, 0.125181, 0.125181, 0.125181, 0.125181, 0.125181]"
Clc1ncnc2n(CC(P([O-])([O-])=O)P([O-])([O-])=O)cnc12,"[-0.158942, 0.265266, -0.472908, 0.242589, -0.398737, 0.276704, -0.020753, 0.036682, -0.520166, 1.369973, -1.015285, -1.018485, -1.025315, 1.378778, -1.03289, -1.018238, -1.019085, 0.216779, -0.478533, 0.006912, 0.056155, 0.059952, 0.060008, 0.08616, 0.12338]"
Cc1nc(SCC(=O)NCC(C)(C)CC(C)O)c(C#N)c(C)c1C,"[-0.409387, 0.29707, -0.39502, 0.188717, -0.041365, -0.290657, 0.593309, -0.689301, -0.383271, -0.031089, 0.204377, -0.388815, -0.388815, -0.255009, 0.324662, -0.419178, -0.683052, -0.12713, 0.334816, -0.505731, 0.160778, -0.379182, -0.005119, -0.360041, 0.139166, 0.139166, 0.139166, 0.164993, 0.164993, 0.265968, 0.083412, 0.083412, 0.112426, 0.112426, 0.112426, 0.112426, 0.112426, 0.112426, 0.089317, 0.089317, 0.017712, 0.118636, 0.118636, 0.118636, 0.440535, 0.139796, 0.139796, 0.139796, 0.127141, 0.127141, 0.127141]"
CC(C)(C)OC(=O)CC(C)(C#N)C(=O)NC1COc2ccccc21,"[-0.433025, 0.449128, -0.433025, -0.433025, -0.34682, 0.668502, -0.563501, -0.346818, 0.07082, -0.382448, 0.325457, -0.50631, 0.53866, -0.609635, -0.424669, 0.1284, 0.010659, -0.287543, 0.230693, -0.223346, -0.075359, -0.144174, -0.10513, -0.080388, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.126775, 0.158831, 0.158831, 0.141517, 0.141517, 0.141517, 0.341008, 0.086423, 0.092544, 0.092544, 0.136131, 0.11133, 0.107893, 0.121838]"
Cn1ncc(Br)c1NC(=O)c1ccccc1C(=O)[O-],"[-0.244754, 0.167942, -0.407689, -0.039924, -0.107769, -0.05424, 0.211354, -0.421523, 0.566058, -0.625584, -0.078093, -0.103362, -0.097374, -0.076958, -0.117626, -0.055481, 0.687701, -0.746625, -0.798666, 0.131661, 0.131661, 0.131661, 0.152464, 0.320925, 0.120526, 0.116878, 0.116033, 0.120801]"
CCCC(C)c1c(-c2ccccc2)ncn1Cc1nnc2n1CCC2,"[-0.322924, -0.074923, -0.165712, 0.023793, -0.349734, 0.024149, 0.073853, 0.05775, -0.133657, -0.089439, -0.1028, -0.09671, -0.139247, -0.567998, 0.094177, -0.013613, -0.118715, 0.276102, -0.411536, -0.433043, 0.325653, -0.081874, -0.011523, -0.124045, -0.207013, 0.100639, 0.099086, 0.095836, 0.062151, 0.067457, 0.064468, 0.078003, 0.070861, 0.105675, 0.109885, 0.107883, 0.111533, 0.104539, 0.107084, 0.108131, 0.112975, 0.137407, 0.143312, 0.152341, 0.098734, 0.091913, 0.096547, 0.095646, 0.123378, 0.123542]"
C[NH+]1C(c2ccccc2Cl)C(C(=O)N2CCCC2)CC1(C)C(=O)[O-],"[-0.223384, -0.033055, 0.066927, -0.031263, -0.115848, -0.089639, -0.064791, -0.159364, 0.116035, -0.112854, -0.142432, 0.4994, -0.657731, -0.131361, -0.016199, -0.134158, -0.134158, -0.016199, -0.214757, 0.147923, -0.407167, 0.652385, -0.774992, -0.771516, 0.144283, 0.144283, 0.144283, 0.319249, 0.088877, 0.128035, 0.115495, 0.122077, 0.141182, 0.10148, 0.075575, 0.075575, 0.083475, 0.083475, 0.083475, 0.083475, 0.075575, 0.075575, 0.117675, 0.117675, 0.142467, 0.142467, 0.142467]"
O=C1OC2(C(C(=O)OCC)c3c1cccc3)CC[NH+](C)CC2,"[-0.62374, 0.619739, -0.33378, 0.305576, -0.275455, 0.623488, -0.57537, -0.291948, 0.124076, -0.374458, 0.102652, -0.138725, -0.06487, -0.09536, -0.047396, -0.1432, -0.257567, -0.02052, 0.030936, -0.243088, -0.028238, -0.248413, 0.161514, 0.071083, 0.082526, 0.128652, 0.118912, 0.115672, 0.125188, 0.123676, 0.123434, 0.137972, 0.14171, 0.124856, 0.120494, 0.111117, 0.342154, 0.141786, 0.144742, 0.141089, 0.124079, 0.115249, 0.136295, 0.12346]"
Clc1cc(NC(=O)OC/C=C/C[N+](C)(C)C)ccc1,"[-0.150741, 0.173566, -0.281888, 0.279997, -0.458598, 0.746804, -0.658379, -0.329839, 0.084439, -0.115662, -0.130069, -0.073692, 0.265222, -0.280737, -0.278641, -0.280064, -0.220656, -0.051445, -0.200787, 0.168148, 0.378076, 0.084129, 0.084072, 0.121935, 0.126911, 0.125653, 0.129287, 0.15018, 0.150764, 0.153577, 0.14771, 0.152797, 0.15307, 0.151733, 0.151444, 0.158641, 0.123145, 0.118999, 0.130898]"
COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N,"[-0.14031, -0.171542, 0.274851, -0.253972, 0.151223, 0.151223, -0.143067, -0.073084, 0.01989, 0.332371, 0.07788, 0.274851, -0.171542, -0.14031, -0.253972, -0.143067, -0.073084, 0.01989, 0.332371, 0.07788, 0.129529, 0.129529, 0.129529, 0.185413, 0.16765, 0.184113, 0.129529, 0.129529, 0.129529, 0.185413, 0.16765, 0.184113]"
CC(CC[NH3+])N1C2=NCCCC2N=C1C(C)(C)[NH3+],"[-0.382803, 0.172303, -0.236857, 0.058202, -0.435165, -0.189688, 0.309182, -0.461365, 0.028708, -0.1503, -0.159171, 0.08685, -0.535748, 0.272397, 0.32632, -0.434475, -0.434475, -0.489313, 0.115199, 0.115199, 0.115199, 0.065007, 0.098661, 0.098661, 0.097994, 0.097994, 0.394399, 0.394399, 0.394399, 0.068247, 0.068247, 0.081618, 0.081618, 0.090236, 0.090236, 0.094704, 0.14837, 0.14837, 0.14837, 0.14837, 0.14837, 0.14837, 0.401054, 0.401054, 0.401054]"
COC(=O)C1=C(O)C(C(=O)c2cc(C)no2)C(=O)CC1(C)C,"[-0.130583, -0.241341, 0.647279, -0.621534, -0.324591, 0.312064, -0.522344, -0.320608, 0.445046, -0.464011, 0.096815, -0.249179, 0.300314, -0.392284, -0.306999, -0.052996, 0.553077, -0.516931, -0.333968, 0.263935, -0.399592, -0.399592, 0.114996, 0.114996, 0.114996, 0.457625, 0.19703, 0.202036, 0.147235, 0.147235, 0.147235, 0.14353, 0.14353, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264]"
Cn1ccnc1C(NC(=O)c1cc(N)ccn1)C1CC1,"[-0.23116, 0.044498, -0.13746, -0.054499, -0.526105, 0.213946, 0.090671, -0.41197, 0.536206, -0.65813, 0.137308, -0.302834, 0.370893, -0.646608, -0.288147, 0.120571, -0.499856, -0.049241, -0.226888, -0.237585, 0.127788, 0.127788, 0.127788, 0.150333, 0.12541, 0.084284, 0.331867, 0.152419, 0.371992, 0.371992, 0.143399, 0.089441, 0.095777, 0.114029, 0.114029, 0.114029, 0.114029]"
CC(C)(C)C1CC(C(C)(C)C)C(C(=O)N2CCOCC2)C1=O,"[-0.386638, 0.257579, -0.386638, -0.386638, -0.154682, -0.180558, -0.027229, 0.237099, -0.385039, -0.385039, -0.385039, -0.272291, 0.521237, -0.661474, -0.164864, -0.067668, 0.052094, -0.35662, 0.052094, -0.067668, 0.509201, -0.505838, 0.109271, 0.109271, 0.109271, 0.109271, 0.109271, 0.109271, 0.109271, 0.109271, 0.109271, 0.113275, 0.084985, 0.084985, 0.06407, 0.109438, 0.109438, 0.109438, 0.109438, 0.109438, 0.109438, 0.109438, 0.109438, 0.109438, 0.131862, 0.098288, 0.098288, 0.075978, 0.075978, 0.075978, 0.075978, 0.098288, 0.098288]"
Cc1nc(-c2ccc(CNC(=O)c3ccccc3)cc2)ccc1C(N)=O,"[-0.413814, 0.316843, -0.470096, 0.230989, 0.01714, -0.121596, -0.138286, 0.079773, -0.020549, -0.387168, 0.572959, -0.72384, -0.047278, -0.119937, -0.086969, -0.096325, -0.086969, -0.119937, -0.138286, -0.121596, -0.181514, -0.039628, -0.15356, 0.644249, -0.682155, -0.723182, 0.134938, 0.134938, 0.134938, 0.111127, 0.119309, 0.081543, 0.081543, 0.348341, 0.122537, 0.112278, 0.109584, 0.112278, 0.122537, 0.119309, 0.111127, 0.132627, 0.12943, 0.396176, 0.396176]"
CC[NH+]1CCc2nc3cc(C)cc(C)c3c(CO)c2C1,"[-0.364093, 0.014933, -0.024733, -0.028735, -0.220721, 0.250306, -0.500107, 0.224686, -0.260622, 0.184707, -0.371475, -0.22683, 0.139869, -0.380952, -0.088358, 0.052032, 0.08412, -0.578065, -0.063157, -0.075956, 0.125072, 0.125072, 0.125072, 0.11198, 0.11198, 0.335541, 0.118701, 0.118701, 0.122662, 0.122662, 0.118731, 0.121985, 0.121985, 0.121985, 0.121037, 0.122882, 0.122882, 0.122882, 0.076437, 0.076437, 0.437193, 0.125636, 0.125636]"
C[C@H](Sc1nncn1C)C(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.349171, -0.034114, -0.061057, 0.181997, -0.366325, -0.342798, 0.103889, 0.057502, -0.243488, 0.41749, -0.529354, 0.052498, -0.205857, 0.047892, -0.193216, 0.047892, -0.193216, 0.047892, -0.193216, -0.205857, -0.205857, 0.128932, 0.128932, 0.128932, 0.115138, 0.178292, 0.135422, 0.135422, 0.135422, 0.079907, 0.079907, 0.052976, 0.073603, 0.073603, 0.052976, 0.073603, 0.073603, 0.052976, 0.073603, 0.073603, 0.079907, 0.079907, 0.079907, 0.079907]"
Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2ccccc2)n1,"[-0.392336, 0.310422, -0.347967, 0.233254, -0.402563, -0.011585, 0.295799, -0.369644, -0.38367, 0.361808, -0.428766, 0.014816, -0.324424, 0.558378, -0.595633, -0.057163, -0.107197, -0.087364, -0.083625, -0.087364, -0.107197, -0.449524, 0.137692, 0.137692, 0.137692, 0.181936, 0.147187, 0.147187, 0.147187, 0.164478, 0.164478, 0.164478, 0.36229, 0.110685, 0.11773, 0.112415, 0.11773, 0.110685]"
CC(C)N(C)S(=O)(=O)N(C)c1ccncc1N,"[-0.391423, 0.224407, -0.391423, -0.293846, -0.216193, 1.195935, -0.630934, -0.630934, -0.27776, -0.210938, 0.091956, -0.197588, 0.059698, -0.417013, -0.005274, 0.202501, -0.656895, 0.120264, 0.120264, 0.120264, 0.058603, 0.120264, 0.120264, 0.120264, 0.120423, 0.120423, 0.120423, 0.121711, 0.121711, 0.121711, 0.146503, 0.091977, 0.109001, 0.345826, 0.345826]"
Cn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC4)n3)ccc12,"[-0.225955, -0.031619, 0.389523, -0.592647, 0.471154, -0.629572, -0.331087, 0.155629, -0.187456, 0.022459, 0.322304, -0.326893, -0.086077, 0.433785, -0.121604, -0.206665, -0.206665, -0.531318, -0.098536, -0.169708, 0.093943, 0.135096, 0.135096, 0.135096, 0.390452, 0.153524, 0.138744, 0.125659, 0.125659, 0.125659, 0.125659, 0.118229, 0.148133]"
S([O-])(=O)(=O)CCN1N/C(=C/C=C/c2ccccc2)SC1=S,"[1.348635, -0.786092, -0.795156, -0.777923, -0.344954, -0.015711, 0.124489, -0.283003, 0.133062, -0.250193, -0.080186, -0.178329, 0.102019, -0.149569, -0.099721, -0.116731, -0.101507, -0.156163, 0.030335, 0.162298, -0.578613, 0.160027, 0.157423, 0.135657, 0.099317, 0.354247, 0.144423, 0.110245, 0.113163, 0.109441, 0.106196, 0.10467, 0.107247, 0.110956]"
N#Cc1nc(SCCCNc2ncccn2)ccc1Cl,"[-0.435895, 0.283642, 0.151183, -0.379611, 0.229098, -0.161188, -0.129291, -0.136633, 0.038485, -0.417048, 0.549002, -0.544253, 0.181006, -0.25955, 0.17702, -0.524006, -0.112006, -0.080192, 0.091835, -0.064396, 0.109254, 0.107982, 0.09406, 0.098225, 0.061326, 0.062594, 0.335069, 0.098849, 0.138356, 0.098478, 0.161754, 0.176852]"
CC(C)[NH+]1CC(CO)OC1c1c(F)cccc1Cl,"[-0.404797, 0.21475, -0.404797, -0.06669, -0.132275, 0.160135, 0.077713, -0.635414, -0.345383, 0.270145, -0.191468, 0.285502, -0.147506, -0.232982, -0.019063, -0.189643, 0.147807, -0.081753, 0.131735, 0.131735, 0.131735, 0.07609, 0.131735, 0.131735, 0.131735, 0.342327, 0.140751, 0.140751, 0.071586, 0.073184, 0.073184, 0.441618, 0.107638, 0.160068, 0.132324, 0.145793]"
O=C([O-])c1cnc(Br)cc1C(F)(F)F,"[-0.771509, 0.680193, -0.81457, -0.091412, 0.131288, -0.385004, 0.280919, -0.119823, -0.171817, -0.051871, 0.773266, -0.2478, -0.2478, -0.2478, 0.112118, 0.171622]"
S(CNC(=O)CC12CC3CC(C1)CC(C2)C3)CC([O-])=O,"[-0.203152, 0.027105, -0.380961, 0.608501, -0.689153, -0.339942, 0.175519, -0.22211, 0.047032, -0.189076, 0.044601, -0.21303, -0.19232, 0.046539, -0.212235, -0.193877, -0.295505, 0.759932, -0.839674, -0.829371, 0.101743, 0.113184, 0.34726, 0.119655, 0.120994, 0.073774, 0.083269, 0.045723, 0.069578, 0.070696, 0.045516, 0.073723, 0.076242, 0.069945, 0.070511, 0.044602, 0.078516, 0.077979, 0.070733, 0.069667, 0.139883, 0.127983]"
Clc1ncc(N2C3C(C2)CC[NH2+]C3)cc1Cl,"[-0.13433, 0.198795, -0.388403, 0.011284, 0.162712, -0.171432, 0.068438, -0.022061, -0.070214, -0.184966, -0.00193, -0.188718, -0.055699, -0.213337, 0.073227, -0.085769, 0.110649, 0.084066, 0.083567, 0.090101, 0.089179, 0.111697, 0.088732, 0.100589, 0.103685, 0.380021, 0.367726, 0.119742, 0.113821, 0.158828]"
Cc1ccc(S(=O)(=O)C2CC2(Cl)Cl)cc1,"[-0.384381, 0.195858, -0.147004, -0.066956, -0.130511, 1.13042, -0.663323, -0.663323, -0.277299, -0.268366, 0.274096, -0.124857, -0.124857, -0.066956, -0.147004, 0.129097, 0.129097, 0.129097, 0.127799, 0.129402, 0.205015, 0.178877, 0.178877, 0.129402, 0.127799]"
Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl,"[-0.372942, 0.128817, -0.246796, 0.188168, -0.132973, 0.154618, -0.115544, -0.1931, 0.512208, -0.675422, -0.18252, -0.006028, -0.148102, -0.11494, -0.179045, 0.176549, -0.391717, 0.06229, -0.074637, 0.128561, 0.128561, 0.128561, 0.171834, 0.08295, 0.08295, 0.084844, 0.084844, 0.072809, 0.072809, 0.08729, 0.08729, 0.052027, 0.115261, 0.115261, 0.115261]"
s1c2c(c(-c3ccccc3)c1)CN1C(=NC(=O)C1)N2,"[0.068186, 0.099911, -0.091705, 0.026551, 0.078508, -0.142461, -0.095707, -0.105534, -0.093103, -0.146266, -0.254483, -0.015727, -0.143465, 0.53827, -0.732077, 0.620274, -0.667421, -0.189518, -0.347227, 0.112521, 0.108357, 0.107592, 0.109371, 0.113078, 0.172895, 0.083728, 0.088826, 0.149432, 0.147431, 0.399763]"
Cc1cc(S(=O)(=O)N(C)C2CC3CCC(C2)[NH2+]3)c(C)o1,"[-0.410499, 0.304415, -0.280292, -0.283862, 1.184679, -0.649054, -0.649054, -0.293403, -0.219003, 0.141877, -0.262667, 0.164185, -0.186353, -0.186353, 0.164185, -0.262667, -0.266402, 0.339341, -0.425068, -0.196792, 0.143832, 0.143832, 0.143832, 0.17551, 0.118445, 0.118445, 0.118445, 0.057212, 0.11429, 0.11429, 0.093299, 0.101392, 0.101392, 0.101392, 0.101392, 0.093299, 0.11429, 0.11429, 0.373839, 0.373839, 0.152078, 0.152078, 0.152078]"
CC(=O)Nc1ccc(OC(=O)c2cnoc2C(C)(C)C)cc1,"[-0.492349, 0.680182, -0.738312, -0.436582, 0.214374, -0.162501, -0.188675, 0.248612, -0.289581, 0.632923, -0.553318, -0.249142, 0.054816, -0.285837, -0.042924, 0.242956, 0.206644, -0.384483, -0.384483, -0.384483, -0.188675, -0.162501, 0.160453, 0.160453, 0.160453, 0.366244, 0.135728, 0.148517, 0.176415, 0.118981, 0.118981, 0.118981, 0.118981, 0.118981, 0.118981, 0.118981, 0.118981, 0.118981, 0.148517, 0.135728]"
CCCn1c(NC(=O)c2cccnc2Cl)nc2ccccc12,"[-0.325349, -0.103934, -0.018438, -0.120038, 0.463543, -0.459889, 0.5884, -0.611306, -0.145325, -0.021087, -0.139439, 0.128807, -0.416655, 0.286201, -0.105922, -0.608465, 0.159571, -0.164173, -0.117239, -0.102407, -0.181226, 0.091726, 0.105195, 0.105195, 0.105195, 0.078081, 0.078081, 0.09446, 0.09446, 0.392714, 0.137608, 0.141985, 0.115844, 0.125667, 0.1093, 0.110778, 0.128082]"
[P@@]([O-])(=O)(C(O)=[NH+]Cc1ccccc1)[C@@H]([NH3+])C(C)C,"[0.958859, -0.761185, -0.739869, 0.279767, -0.394463, -0.229856, -0.028411, 0.062917, -0.147891, -0.087405, -0.091181, -0.087405, -0.147891, -0.104989, -0.412343, 0.100547, -0.374787, -0.374787, 0.453942, 0.344777, 0.115754, 0.115754, 0.114894, 0.111773, 0.10832, 0.111773, 0.114894, 0.10577, 0.377648, 0.377648, 0.377648, 0.070572, 0.1132, 0.1132, 0.1132, 0.1132, 0.1132, 0.1132]"
O=C(CCC(F)(F)F)Nc1nncn1-c1ccccc1,"[-0.596023, 0.647388, -0.253125, -0.333305, 0.798801, -0.265688, -0.265688, -0.265688, -0.452922, 0.446801, -0.442629, -0.356272, 0.114215, -0.097561, 0.171409, -0.179161, -0.071741, -0.101855, -0.071741, -0.179161, 0.14805, 0.14805, 0.149952, 0.149952, 0.352699, 0.174297, 0.140745, 0.117052, 0.115352, 0.117052, 0.140745]"
Clc1cc(I)ncc1OC1CC1,"[-0.072604, 0.098911, -0.208453, 0.204998, -0.110057, -0.373565, 0.002309, 0.166912, -0.246009, 0.159519, -0.259851, -0.270123, 0.175629, 0.123052, 0.086205, 0.130782, 0.130782, 0.130782, 0.130782]"
COc1cc(Br)cc2cc(C#N)oc12,"[-0.126566, -0.201011, 0.196707, -0.278424, 0.131293, -0.132712, -0.202185, 0.044825, -0.204025, 0.161177, 0.277787, -0.441737, -0.171638, 0.104233, 0.111586, 0.111586, 0.111586, 0.15742, 0.150819, 0.19928]"
Nc1cc(C([NH3+])C(F)(F)F)cc(C(F)(F)F)c1,"[-0.71099, 0.329552, -0.269707, 0.076125, -0.051437, -0.445385, 0.734266, -0.242654, -0.242654, -0.242654, -0.19374, -0.106899, 0.767845, -0.257697, -0.257697, -0.257697, -0.218262, 0.36753, 0.36753, 0.14927, 0.187315, 0.409134, 0.409134, 0.409134, 0.143658, 0.146975]"
CN1C(=O)N(C2OC(CO)C(O)C2O)C=CC1[NH3+],"[-0.220189, -0.182439, 0.600808, -0.668085, -0.23478, 0.235444, -0.37247, 0.142097, 0.083042, -0.634378, 0.142097, -0.621144, 0.129581, -0.622438, 0.049493, -0.308975, 0.295467, -0.524557, 0.123505, 0.123505, 0.123505, 0.07677, 0.062948, 0.059365, 0.059365, 0.439796, 0.062948, 0.445862, 0.085743, 0.447467, 0.112913, 0.159512, 0.116289, 0.403978, 0.403978, 0.403978]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@@H]1n1c2ncnc(N(C)C)c2c(C#N)c1,"[-0.352985, 0.124206, 0.046436, -0.61937, 0.112738, -0.603597, 0.273731, -0.625666, -0.429803, 0.192971, -0.06651, 0.305795, -0.518527, 0.283183, -0.517814, 0.349581, -0.050251, -0.221255, -0.221255, -0.189322, -0.066729, 0.344394, -0.543373, -0.017722, 0.062637, 0.077056, 0.077056, 0.433992, 0.087742, 0.457771, 0.423311, 0.133315, 0.133315, 0.133315, 0.075769, 0.09037, 0.112155, 0.112155, 0.112155, 0.112155, 0.112155, 0.112155, 0.152568]"
CSc1cnc(OC(C)(C)C)cc1OC1CC1,"[-0.339233, -0.124311, -0.137058, 0.084601, -0.442054, 0.46836, -0.326246, 0.44702, -0.429606, -0.431433, -0.428364, -0.403305, 0.29788, -0.246718, 0.161607, -0.259933, -0.269194, 0.152463, 0.135467, 0.127079, 0.093522, 0.122427, 0.122305, 0.12553, 0.126494, 0.111006, 0.130235, 0.129032, 0.125715, 0.110044, 0.16056, 0.085544, 0.133659, 0.122565, 0.134874, 0.129466]"
CCNC(=O)n1nccc1C(C)Oc1ccc(Cl)cc1,"[-0.354398, 0.095559, -0.416948, 0.627264, -0.632845, -0.004637, -0.367147, 0.03934, -0.274448, 0.124939, 0.189487, -0.397095, -0.280649, 0.264399, -0.209624, -0.139202, 0.12195, -0.1675, -0.139202, -0.209624, 0.116046, 0.116046, 0.116046, 0.067734, 0.067734, 0.335906, 0.137943, 0.165291, 0.07188, 0.127385, 0.127385, 0.127385, 0.141467, 0.135333, 0.135333, 0.141467]"
C#CC[NH+]1CCCCC1C(=O)N1CCC2(CC1)COC(=O)N2,"[-0.32948, -0.014085, -0.029381, -0.018622, -0.033186, -0.148409, -0.123653, -0.168523, -0.021994, 0.455548, -0.634399, -0.13138, -0.017896, -0.238288, 0.271158, -0.238288, -0.017896, -0.007341, -0.344682, 0.758108, -0.738395, -0.506645, 0.281722, 0.155693, 0.155693, 0.334619, 0.114788, 0.114788, 0.097413, 0.097413, 0.087468, 0.087468, 0.108988, 0.108988, 0.108118, 0.090309, 0.090309, 0.115007, 0.115007, 0.115007, 0.115007, 0.090309, 0.090309, 0.104748, 0.104748, 0.39381]"
Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12,"[-0.408566, 0.323864, -0.338474, -0.304954, 0.230579, -0.082607, 0.100067, -0.385276, 0.134555, 0.13328, -0.164596, -0.077302, -0.089671, -0.077259, -0.156501, 0.211924, -0.406828, -0.150685, 0.148193, 0.134809, 0.144106, 0.143229, 0.119902, 0.115494, 0.122042, 0.130688, 0.153654, 0.144392, 0.151942]"
s1c(N)nnc1C(NC(=O)C1C[NH+](C(C)C)CCC1)(C)C,"[-0.015473, 0.399689, -0.627134, -0.470246, -0.24661, 0.081714, 0.336622, -0.436574, 0.596826, -0.69231, -0.137304, -0.056241, -0.042556, 0.21115, -0.400722, -0.402737, -0.044493, -0.147191, -0.142977, -0.425462, -0.429687, 0.407031, 0.41601, 0.302092, 0.109399, 0.106112, 0.125998, 0.327212, 0.082549, 0.125426, 0.139438, 0.130203, 0.123997, 0.135559, 0.132468, 0.122644, 0.110835, 0.106272, 0.101629, 0.090767, 0.090045, 0.139407, 0.130175, 0.13347, 0.135581, 0.134976, 0.132421]"
S(c1nncc(/C(=N/Nc2c(C)cccc2)C)n1)C,"[-0.017587, 0.321208, -0.311825, -0.189147, -0.015405, 0.213794, 0.169378, -0.192976, -0.165287, 0.128009, 0.069082, -0.371571, -0.152817, -0.123198, -0.092229, -0.187429, -0.398772, -0.390035, -0.353015, 0.123685, 0.251633, 0.124619, 0.124619, 0.124619, 0.111856, 0.105806, 0.110199, 0.112675, 0.138949, 0.138949, 0.138949, 0.151088, 0.151088, 0.151088]"
CCc1cc(SCc2nnc(C)o2)n2c(nc3ccccc23)c1C#N,"[-0.314688, -0.13004, 0.170758, -0.249521, 0.179898, -0.045852, -0.262523, 0.413363, -0.345816, -0.396709, 0.488631, -0.457684, -0.232786, -0.058827, 0.315816, -0.573969, 0.180288, -0.16622, -0.086158, -0.099678, -0.161324, 0.084969, -0.126198, 0.337399, -0.489601, 0.110805, 0.110805, 0.110805, 0.101598, 0.101598, 0.165132, 0.174814, 0.174814, 0.17181, 0.17181, 0.17181, 0.130678, 0.111314, 0.116337, 0.102337]"
[S@+](O)(c1ccc(C)cc1)C1=CO[C@H](OCC)CC1,"[0.62785, -0.523047, -0.080665, -0.08874, -0.149966, 0.203307, -0.38639, -0.149911, -0.068986, -0.203105, 0.122654, -0.232748, 0.351936, -0.364139, 0.119177, -0.363585, -0.220353, -0.13283, 0.492108, 0.141854, 0.133037, 0.134004, 0.126931, 0.130474, 0.133722, 0.127254, 0.134381, 0.060373, 0.064977, 0.056135, 0.118275, 0.116099, 0.113785, 0.126195, 0.113898, 0.114242, 0.1018]"
Brc1cnc(N(O)[C@H]2[C@H](OC)C=CC2)cc1,"[-0.132258, 0.039774, 0.063001, -0.427925, 0.295704, -0.049052, -0.491148, 0.031592, 0.162197, -0.333267, -0.125557, -0.218489, -0.069825, -0.179525, -0.206293, -0.066617, 0.112237, 0.431349, 0.085876, 0.055258, 0.095388, 0.095388, 0.095388, 0.127486, 0.112674, 0.096284, 0.096284, 0.159347, 0.144728]"
S(CN1C(=O)[C@@H](N2C(=O)c3c(cccc3)C2=O)CCC1=O)C,"[-0.136866, -0.047138, -0.2197, 0.513142, -0.531922, 0.011339, -0.258051, 0.528827, -0.534279, -0.077283, -0.076089, -0.063404, -0.070212, -0.071108, -0.06744, 0.515949, -0.511902, -0.157108, -0.275694, 0.585974, -0.593088, -0.346282, 0.13393, 0.13393, 0.145213, 0.134328, 0.127281, 0.127281, 0.134328, 0.10994, 0.10994, 0.149369, 0.149369, 0.142476, 0.142476, 0.142476]"
CCOCc1nccc(C2(c3ccccc3Cl)CC[NH2+]CC2)n1,"[-0.375083, 0.120871, -0.32422, -0.033601, 0.387808, -0.479778, 0.171653, -0.232046, 0.250906, 0.052268, -0.016066, -0.132799, -0.098466, -0.076836, -0.159049, 0.097319, -0.093211, -0.208736, 0.004152, -0.197674, 0.004152, -0.208736, -0.430785, 0.112091, 0.112091, 0.112091, 0.059146, 0.059146, 0.087194, 0.087194, 0.106843, 0.14679, 0.13017, 0.113765, 0.117762, 0.13221, 0.106322, 0.106322, 0.107218, 0.107218, 0.373655, 0.373655, 0.107218, 0.107218, 0.106322, 0.106322]"
O=C([O-])c1c(C[NH2+]C2CC2)c2ccccc2n1Cc1ccccc1,"[-0.720387, 0.663478, -0.767275, -0.059598, -0.077915, -0.017395, -0.226976, 0.107362, -0.256968, -0.256968, -0.034696, -0.136233, -0.131396, -0.107164, -0.187686, 0.110068, -0.028929, -0.073967, 0.07329, -0.144538, -0.094397, -0.111134, -0.094397, -0.144538, 0.115091, 0.115091, 0.329124, 0.329124, 0.106035, 0.132682, 0.132682, 0.132682, 0.132682, 0.11683, 0.104063, 0.107393, 0.125741, 0.103288, 0.103288, 0.103643, 0.108485, 0.108312, 0.108485, 0.103643]"
O=C([O-])C1C[NH2+]CCN(C(=O)c2[nH]nc3c2COCC3)C1,"[-0.803684, 0.722853, -0.828614, -0.177513, -0.021306, -0.17169, -0.029451, -0.073223, -0.13263, 0.478567, -0.634046, -0.00731, -0.09639, -0.396663, 0.168951, -0.125976, 0.063258, -0.343947, 0.076265, -0.224958, -0.046701, 0.102296, 0.115539, 0.115539, 0.361357, 0.361357, 0.124163, 0.124163, 0.106702, 0.106702, 0.36458, 0.077024, 0.077024, 0.070704, 0.070704, 0.112312, 0.112312, 0.100865, 0.100865]"
O=C1N=C(c2nccs2)SC1c1ccccc1,"[-0.562752, 0.613143, -0.528519, 0.247335, 0.079525, -0.338894, 0.061432, -0.179446, 0.185047, -0.024598, -0.168871, 0.080245, -0.146212, -0.089081, -0.097429, -0.089081, -0.146212, 0.140708, 0.203726, 0.185267, 0.120178, 0.11206, 0.110191, 0.11206, 0.120178]"
OC(Cc1ccncc1)c1cnc2ccccc2c1,"[-0.616612, 0.234117, -0.240065, 0.168758, -0.199549, 0.112235, -0.453118, 0.112235, -0.199549, -0.021896, 0.101995, -0.45726, 0.205533, -0.172342, -0.078715, -0.093346, -0.134125, 0.0337, -0.127872, 0.436341, 0.045825, 0.110813, 0.110813, 0.128584, 0.090097, 0.090097, 0.128584, 0.088626, 0.117314, 0.114751, 0.112894, 0.116704, 0.134431]"
Cc1ccn2c(NC(=O)C(C)NC(=O)c3ccoc3)nnc2c1,"[-0.379479, 0.210868, -0.202195, 0.026068, -0.059391, 0.385614, -0.470496, 0.567641, -0.617285, 0.0784, -0.370011, -0.409807, 0.605783, -0.706203, -0.143024, -0.222752, 0.030234, -0.127887, 0.015433, -0.367719, -0.42504, 0.310096, -0.260806, 0.131083, 0.131083, 0.131083, 0.148948, 0.151569, 0.372576, 0.102857, 0.129393, 0.129393, 0.129393, 0.354821, 0.170761, 0.137976, 0.149606, 0.161416]"
C=CCC(C)(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NC,"[-0.362333, -0.012714, -0.208013, 0.212892, -0.413534, -0.380222, -0.129258, -0.015964, -0.085865, -0.002596, -0.388768, 0.543437, -0.650863, 0.007903, -0.327934, 0.593635, -0.684708, -0.370719, -0.156436, 0.136521, 0.136521, 0.094258, 0.097161, 0.097161, 0.122154, 0.122154, 0.122154, 0.122154, 0.122154, 0.122154, 0.128786, 0.128786, 0.309282, 0.135925, 0.135925, 0.112832, 0.112832, 0.370292, 0.129789, 0.151282, 0.151282, 0.364125, 0.102125, 0.102125, 0.102125]"
COC(=O)C1=C(C)N(C)C(=O)CC1c1c(F)cccc1Cl,"[-0.131687, -0.249172, 0.626432, -0.609455, -0.283814, 0.224074, -0.404528, -0.118186, -0.215637, 0.551192, -0.653279, -0.296733, 0.050558, -0.125299, 0.264562, -0.15048, -0.234249, -0.043401, -0.185652, 0.123826, -0.082295, 0.114718, 0.114718, 0.114718, 0.14336, 0.14336, 0.14336, 0.121971, 0.121971, 0.121971, 0.14724, 0.14724, 0.091349, 0.15231, 0.126697, 0.13824]"
CCOC1CC1c1nc(-c2cnn3c(C)cc(C)nc23)no1,"[-0.370647, 0.121413, -0.338496, 0.147494, -0.280694, -0.178374, 0.442827, -0.539301, 0.368536, -0.203598, 0.042734, -0.363827, 0.084156, 0.304365, -0.417514, -0.326273, 0.388336, -0.418374, -0.487202, 0.289203, -0.378493, -0.091537, 0.115932, 0.115932, 0.115932, 0.056603, 0.056603, 0.083167, 0.148991, 0.148991, 0.155959, 0.146103, 0.154386, 0.154386, 0.154386, 0.168186, 0.143236, 0.143236, 0.143236]"
CC(C)(C)OC(=O)N1Cc2[nH]nc3c2C(C1)[NH2+]C3,"[-0.432855, 0.45463, -0.432855, -0.432855, -0.344099, 0.696188, -0.669921, -0.221602, -0.068923, 0.15401, -0.12055, -0.412965, 0.146991, -0.206205, 0.140419, -0.072161, -0.220078, -0.041079, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.126281, 0.114309, 0.114309, 0.370876, 0.108566, 0.106168, 0.106168, 0.376074, 0.376074, 0.137418, 0.137418]"
[S+](O)(C(c1ccccc1)c1ccccc1)CC(=O)NO,"[0.688674, -0.503448, -0.165906, 0.071959, -0.1377, -0.085902, -0.092936, -0.081021, -0.154384, 0.062894, -0.136356, -0.090303, -0.090495, -0.086066, -0.148399, -0.426307, 0.606809, -0.631988, -0.237859, -0.44022, 0.501101, 0.172348, 0.130652, 0.113816, 0.109514, 0.113459, 0.126926, 0.125869, 0.113853, 0.112044, 0.114642, 0.120301, 0.222632, 0.20999, 0.354556, 0.437253]"
[O-][N+](=O)C(C=NNc1ccccc1)C=NNc1ccccc1,"[-0.415346, 0.603312, -0.418358, -0.040671, -0.0315, -0.158385, -0.218294, 0.202059, -0.215567, -0.082812, -0.145972, -0.07757, -0.207639, -0.02372, -0.155706, -0.225303, 0.199149, -0.206422, -0.079881, -0.141842, -0.083831, -0.208764, 0.130749, 0.122984, 0.324211, 0.130906, 0.107318, 0.103265, 0.108849, 0.104719, 0.122514, 0.323084, 0.109316, 0.109503, 0.101476, 0.107205, 0.126963]"
[O-][n+]1cc(OC)c(NC(=O)c2c3c(oc(CC)c3)c(OC)nc2)cc1,"[-0.715564, 0.40287, -0.193491, 0.164418, -0.171218, -0.142152, 0.151567, -0.39148, 0.587278, -0.61533, -0.165161, 0.054052, 0.037928, -0.180663, 0.284903, -0.160091, -0.313639, -0.323288, 0.343985, -0.217947, -0.127425, -0.471077, 0.071037, -0.183347, -0.071175, 0.167578, 0.117803, 0.115754, 0.120599, 0.350189, 0.108515, 0.108736, 0.110275, 0.107775, 0.10678, 0.176343, 0.11775, 0.104146, 0.105252, 0.113191, 0.160806, 0.15352]"
Fc1cc(F)cc(/C=C/c2ccc(NNCC([O-])=O)cc2)c1,"[-0.164888, 0.338319, -0.387625, 0.339177, -0.163986, -0.315042, 0.17164, -0.161705, -0.127251, 0.061229, -0.123454, -0.213581, 0.200475, -0.352471, -0.338766, -0.169745, 0.716594, -0.793251, -0.844616, -0.198063, -0.121165, -0.32122, 0.18662, 0.145074, 0.115922, 0.105407, 0.114659, 0.123317, 0.311154, 0.23859, 0.12672, 0.107914, 0.13114, 0.108279, 0.154598]"
O=C(OC)N1C=CC=C([C@@H]2/C(=C(/OC)O)C(C)=NC(C)=C2C#N)C1,"[-0.659791, 0.684343, -0.272458, -0.121126, -0.18536, -0.027054, -0.165293, -0.133996, 0.044614, 0.018186, -0.324991, 0.494955, -0.215151, -0.15817, -0.486741, 0.396455, -0.424706, -0.553328, 0.308792, -0.410975, -0.154868, 0.345541, -0.584057, -0.049574, 0.112701, 0.112701, 0.112701, 0.105571, 0.129392, 0.115116, 0.088111, 0.125662, 0.125662, 0.125662, 0.467873, 0.139106, 0.139106, 0.139106, 0.138612, 0.138612, 0.138612, 0.090222, 0.090222]"
COc1ccc(OC)c2c1ncc1c(=O)nc(N)sc21,"[-0.128616, -0.237593, 0.181207, -0.196179, -0.179387, 0.195277, -0.217612, -0.138396, -0.092703, 0.140762, -0.417884, 0.13967, -0.14388, 0.594812, -0.685437, -0.645595, 0.459389, -0.595405, -0.001957, 0.093048, 0.109994, 0.109994, 0.109994, 0.14587, 0.156235, 0.10817, 0.10817, 0.10817, 0.102585, 0.408649, 0.408649]"
Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCOCC3)c2c1,"[-0.377009, 0.18929, -0.186316, 0.109667, -0.373496, 0.183391, -0.365005, 0.211353, 0.703346, -0.239421, -0.239421, -0.239421, -0.480299, 0.369481, -0.284312, -0.071707, 0.047712, -0.342684, 0.047712, -0.071707, -0.060257, -0.190665, 0.12779, 0.12779, 0.12779, 0.130867, 0.126062, 0.126062, 0.126062, 0.0881, 0.0881, 0.073227, 0.073227, 0.073227, 0.073227, 0.0881, 0.0881, 0.122034]"
Cc1ccc(S(=O)(=O)c2csc(C)n2)cc1,"[-0.387141, 0.202477, -0.151532, -0.068307, -0.133583, 1.104146, -0.66544, -0.66544, 0.02524, -0.193559, 0.101679, 0.289198, -0.405962, -0.415943, -0.068307, -0.151532, 0.129913, 0.129913, 0.129913, 0.132604, 0.128629, 0.210793, 0.15367, 0.15367, 0.15367, 0.128629, 0.132604]"
CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,"[-0.360262, 0.122987, -0.269063, 0.604313, -0.556785, -0.299553, 0.167718, -0.043594, -0.15589, -0.114889, -0.185661, 0.071903, -0.468887, 0.734476, -0.759388, -0.527849, 0.320243, -0.609832, 0.652149, -0.226093, -0.226093, -0.226093, 0.119768, 0.119768, 0.119768, 0.076998, 0.076998, 0.160374, 0.0861, 0.137276, 0.128104, 0.16286, 0.368761, 0.375303, 0.424065]"
COC(=O)C(C(C)C)C(O)c1c(F)cccc1F,"[-0.123071, -0.266633, 0.628561, -0.6069, -0.23072, 0.130941, -0.366092, -0.366092, 0.25813, -0.625958, -0.211522, 0.286776, -0.151484, -0.259455, -0.028399, -0.259455, 0.286776, -0.151484, 0.112831, 0.112831, 0.112831, 0.105591, 0.053271, 0.107419, 0.107419, 0.107419, 0.107419, 0.107419, 0.107419, 0.045311, 0.441519, 0.151536, 0.124311, 0.151536]"
s1c(Cc2oc(N)nc2-c2oc(P([O-])([O-])=O)cc2)ccc1,"[0.030948, 0.069192, -0.195919, 0.112597, -0.276453, 0.579812, -0.693334, -0.538521, 0.032931, 0.145327, -0.13422, -0.009957, 1.279846, -0.975682, -0.989408, -0.984042, -0.217567, -0.261758, -0.186527, -0.124915, -0.210262, 0.110592, 0.099222, 0.343254, 0.350033, 0.136906, 0.115785, 0.131077, 0.118826, 0.142218]"
COc1ccc(-c2nc(OC)[o+]c(-c3ccccc3)n2)cc1,"[-0.14409, -0.188688, 0.321674, -0.224228, -0.03541, -0.062286, 0.474656, -0.524025, 0.666605, -0.181298, -0.137645, -0.257505, 0.487396, -0.050527, -0.07933, -0.093118, -0.046747, -0.093118, -0.07933, -0.461276, -0.03541, -0.224228, 0.118825, 0.118825, 0.118825, 0.152994, 0.129808, 0.137087, 0.137087, 0.137087, 0.13059, 0.125337, 0.122737, 0.125337, 0.13059, 0.129808, 0.152994]"
CNC(=O)c1cncc(Br)c1OC1CC1,"[-0.17277, -0.343238, 0.563201, -0.704367, -0.199953, 0.103661, -0.406034, 0.071263, -0.04076, -0.080387, 0.246004, -0.214666, 0.159553, -0.26356, -0.26356, 0.108055, 0.108055, 0.108055, 0.369958, 0.118932, 0.119987, 0.085537, 0.131758, 0.131758, 0.131758, 0.131758]"
[NH3+]Cc1nnc(C=Cc2cccc(C(F)(F)F)c2)o1,"[-0.420604, -0.07282, 0.365127, -0.342226, -0.363025, 0.399579, -0.225092, -0.044982, 0.102021, -0.117469, -0.078373, -0.087202, -0.128641, 0.764955, -0.257239, -0.257239, -0.257239, -0.130658, -0.211199, 0.405018, 0.405018, 0.405018, 0.172308, 0.172308, 0.170176, 0.120765, 0.126697, 0.12367, 0.127743, 0.133607]"
CNc1nc(C(N)=O)c(NC(=O)c2c(F)cccc2F)s1,"[-0.17107, -0.331576, 0.319486, -0.507251, -0.039709, 0.600551, -0.666725, -0.683879, 0.133477, -0.368252, 0.589779, -0.591058, -0.303324, 0.314362, -0.143699, -0.253537, -0.010112, -0.253537, 0.314362, -0.143699, -0.010341, 0.105435, 0.105435, 0.105435, 0.351104, 0.380673, 0.380673, 0.325088, 0.160746, 0.130413, 0.160746]"
Clc1c2nonc2c([N+]([O-])=O)c(SCC([O-])=O)c1,"[-0.055643, 0.128606, 0.091199, -0.207743, 0.119513, -0.221704, 0.118041, -0.045296, 0.595472, -0.371627, -0.37149, 0.077429, -0.014397, -0.301556, 0.728265, -0.835921, -0.773385, -0.15581, 0.149808, 0.16241, 0.183827]"
Fc1c(F)ccc2c1[C@@](C#CCC)(C(F)(F)F)NC(=O)N2,"[-0.115168, 0.160919, 0.156942, -0.137592, -0.17436, -0.185073, 0.231395, -0.182729, 0.183913, -0.241956, 0.000996, -0.045541, -0.317324, 0.680657, -0.23006, -0.235575, -0.2361, -0.478099, 0.728675, -0.739093, -0.440978, 0.161495, 0.156067, 0.105697, 0.105697, 0.108428, 0.108428, 0.108428, 0.378081, 0.383826]"
Cc1cc(-c2c(F)cccc2Cl)c2c(N)n[nH]c2n1,"[-0.411212, 0.367972, -0.288494, 0.144381, -0.130124, 0.274186, -0.147434, -0.234396, -0.040542, -0.183233, 0.134505, -0.110631, -0.233637, 0.3737, -0.683433, -0.48235, -0.191008, 0.335398, -0.53232, 0.132869, 0.132869, 0.132869, 0.142455, 0.155048, 0.127929, 0.140335, 0.352004, 0.352004, 0.37029]"
COCCNc1c(-c2cccc(F)c2)nc2sc(C(N)=O)c(C)n12,"[-0.130725, -0.309107, 0.036416, -0.010132, -0.416979, 0.207643, 0.030929, 0.09425, -0.163313, -0.053789, -0.248229, 0.306381, -0.171696, -0.27456, -0.533231, 0.23117, 0.044949, -0.25561, 0.634085, -0.6935, -0.688576, 0.288652, -0.413749, -0.127342, 0.093382, 0.093382, 0.093382, 0.063139, 0.063139, 0.072094, 0.072094, 0.307517, 0.104396, 0.116259, 0.145829, 0.144226, 0.390753, 0.390753, 0.15524, 0.15524, 0.15524]"
COc1ncc(C[NH2+]C2CCCCC2C)c(OC)n1,"[-0.122672, -0.246444, 0.59366, -0.524157, 0.137477, -0.163068, -0.023954, -0.238698, 0.123515, -0.193726, -0.115392, -0.13202, -0.155555, 0.018315, -0.377493, 0.437854, -0.191559, -0.13102, -0.590419, 0.11324, 0.11324, 0.11324, 0.131841, 0.13049, 0.13049, 0.333989, 0.333989, 0.087325, 0.093951, 0.093951, 0.075036, 0.075036, 0.071794, 0.071794, 0.078848, 0.078848, 0.070122, 0.115624, 0.115624, 0.115624, 0.117087, 0.117087, 0.117087]"
N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1,"[-0.492801, 0.330399, -0.112544, 0.145144, -0.142087, -0.161704, 0.120012, -0.368964, 1.133412, -0.655506, -0.655506, -0.137548, -0.052795, -0.147801, 0.181885, -0.123008, -0.147801, -0.052795, 0.191133, 0.154681, 0.202099, 0.202099, 0.141783, 0.153215, 0.153215, 0.141783]"
CCc1cc2nnc3c(F)c(CC[NH3+])ccc3n2n1,"[-0.315809, -0.132354, 0.244516, -0.336378, 0.227757, -0.225911, -0.178511, -0.004468, 0.20319, -0.129017, -0.013592, -0.177041, 0.04539, -0.451263, -0.068759, -0.179492, 0.137817, 0.126795, -0.388285, 0.107276, 0.107276, 0.107276, 0.097998, 0.097998, 0.188437, 0.114206, 0.114206, 0.097152, 0.097152, 0.40098, 0.40098, 0.40098, 0.145797, 0.137703]"
CCOc1sc(C2CCC2)nc1Br,"[-0.361991, 0.124776, -0.210816, 0.112908, 0.000645, 0.20274, -0.02006, -0.156835, -0.128744, -0.156835, -0.453184, 0.060594, -0.087322, 0.119207, 0.119207, 0.119207, 0.06987, 0.06987, 0.091933, 0.083433, 0.083433, 0.075549, 0.075549, 0.083433, 0.083433]"
COC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccncc1,"[-0.126559, -0.243976, 0.594938, -0.621926, -0.285981, 0.197354, 0.040692, -0.125191, -0.094485, -0.095887, -0.093526, -0.130193, -0.141747, -0.209386, 0.660498, -0.70908, -0.452169, 0.146949, 0.092586, -0.183515, 0.111539, -0.438888, 0.11354, -0.182402, 0.11034, 0.11034, 0.11034, 0.119279, 0.11338, 0.109768, 0.11338, 0.119279, 0.120643, 0.120643, 0.120643, 0.382065, 0.07589, 0.13307, 0.09234, 0.09234, 0.13307]"
CC(C)(N)c1cnc2c(Br)cccc2c1,"[-0.426354, 0.364662, -0.406388, -0.783711, -0.005787, 0.107524, -0.41874, 0.155933, 0.046471, -0.147965, -0.129578, -0.079227, -0.141094, 0.050845, -0.125889, 0.11783, 0.122956, 0.117377, 0.122105, 0.11494, 0.123474, 0.319912, 0.310088, 0.075479, 0.136563, 0.122609, 0.124971, 0.130994]"
Fc1cc([C@@H]2c3c(=O)n(C)c4ncnn4c3NC(=O)C2)ccc1,"[-0.171475, 0.309838, -0.286503, 0.099479, 0.033328, -0.27314, 0.493945, -0.606676, -0.111531, -0.203254, 0.39672, -0.560794, 0.201788, -0.350145, 0.012876, 0.329559, -0.409969, 0.643117, -0.611423, -0.320791, -0.176396, -0.047487, -0.246575, 0.145215, 0.094527, 0.129036, 0.129036, 0.129036, 0.15966, 0.384406, 0.158361, 0.158361, 0.106273, 0.113609, 0.147992]"
CC1C[NH+](C(C[NH3+])c2c(O)ccc3ccccc23)CC(C)O1,"[-0.391154, 0.22654, -0.130838, -0.028531, 0.062913, -0.029206, -0.434476, -0.181016, 0.302741, -0.499197, -0.229676, -0.091363, 0.039924, -0.138277, -0.114783, -0.078128, -0.162916, 0.051892, -0.122523, 0.221441, -0.38963, -0.371564, 0.130331, 0.124968, 0.125251, 0.058124, 0.118072, 0.13901, 0.324569, 0.120308, 0.139633, 0.143375, 0.392412, 0.397408, 0.408333, 0.462677, 0.153463, 0.118686, 0.114993, 0.109556, 0.111018, 0.104794, 0.136207, 0.118341, 0.057111, 0.127759, 0.125871, 0.125561]"
COC(=O)c1sc(NCc2ccccc2)nc1Br,"[-0.120107, -0.250731, 0.619046, -0.643361, -0.281216, 0.044522, 0.365108, -0.309233, -0.020542, 0.070695, -0.14448, -0.091312, -0.102126, -0.094856, -0.143518, -0.528862, 0.265999, -0.069198, 0.111161, 0.111161, 0.111161, 0.366873, 0.089834, 0.089834, 0.114811, 0.107647, 0.109232, 0.107647, 0.114811]"
Cn1cc(C(=O)N2CCCC3CCCC23)c(C(F)(F)F)c1,"[-0.240565, 0.12865, -0.096231, -0.124538, 0.496383, -0.6742, -0.173266, -0.022262, -0.150209, -0.15393, -0.018754, -0.155186, -0.113524, -0.184149, 0.101812, -0.258962, 0.800446, -0.264797, -0.264797, -0.264797, -0.081315, 0.127019, 0.127019, 0.127019, 0.153046, 0.075663, 0.075663, 0.082557, 0.082557, 0.077578, 0.077578, 0.056601, 0.071101, 0.071101, 0.067239, 0.067239, 0.079182, 0.079182, 0.063311, 0.153533]"
O=C([O-])c1c(OCC(F)(F)F)cccc1OCC(F)(F)F,"[-0.780392, 0.726686, -0.780303, -0.257681, 0.243063, -0.257753, -0.157497, 0.759614, -0.256243, -0.256243, -0.256243, -0.219079, -0.054562, -0.219079, 0.243063, -0.257753, -0.157497, 0.759614, -0.256243, -0.256243, -0.256243, 0.139219, 0.139219, 0.137053, 0.116031, 0.137053, 0.139219, 0.139219]"
COc1ccccc1NC1CCN(C(=O)C(C(C)C)[NH+](C)C)CC1,"[-0.127285, -0.215796, 0.15606, -0.227308, -0.121452, -0.127989, -0.192937, 0.130927, -0.472699, 0.174205, -0.216237, -0.01384, -0.132195, 0.461747, -0.628009, -0.068124, 0.095699, -0.375203, -0.36589, 0.079039, -0.2483, -0.249191, -0.040158, -0.212554, 0.103154, 0.103154, 0.103154, 0.123039, 0.107199, 0.104775, 0.09846, 0.282513, 0.065707, 0.093315, 0.093315, 0.092784, 0.092784, 0.116582, 0.06468, 0.118529, 0.118529, 0.118529, 0.118529, 0.118529, 0.118529, 0.334409, 0.145848, 0.145848, 0.145848, 0.145848, 0.145848, 0.145848, 0.092784, 0.092784, 0.093315, 0.093315]"
CCOc1nnc(C)c2c(C)n(-c3cccc(OC)c3)nc12,"[-0.365736, 0.123856, -0.246944, 0.35209, -0.375303, -0.362308, 0.307881, -0.407223, -0.160652, 0.204482, -0.400563, 0.128581, 0.162186, -0.205175, -0.038564, -0.239815, 0.283637, -0.237036, -0.133455, -0.285206, -0.389236, 0.065882, 0.119217, 0.119217, 0.119217, 0.066816, 0.066816, 0.137589, 0.137589, 0.137589, 0.146897, 0.146897, 0.146897, 0.128778, 0.123168, 0.137566, 0.1088, 0.1088, 0.1088, 0.157967]"
COc1cc(OC)c(-c2cc(C(=O)[O-])c(C)s2)c(OC)c1,"[-0.129107, -0.238043, 0.317938, -0.407419, 0.273074, -0.225824, -0.121427, -0.210293, 0.048559, -0.202905, -0.157611, 0.734435, -0.827582, -0.823235, 0.068202, -0.352936, -0.02598, 0.273074, -0.225824, -0.121427, -0.407419, 0.108933, 0.108933, 0.108933, 0.144105, 0.10313, 0.10313, 0.10313, 0.14145, 0.128836, 0.128836, 0.128836, 0.10313, 0.10313, 0.10313, 0.144105]"
O=c1c(CS(=O)(=O)c2ccccc2)cc2cccc3c2n1CCC3,"[-0.665669, 0.469008, -0.008615, -0.344027, 1.144034, -0.663126, -0.663126, -0.125898, -0.077683, -0.084253, -0.056145, -0.084253, -0.077683, -0.11932, 0.011734, -0.13359, -0.112659, -0.130356, 0.031071, 0.099672, -0.100137, -0.019317, -0.144841, -0.162729, 0.175494, 0.175494, 0.13111, 0.122779, 0.121898, 0.122779, 0.13111, 0.127065, 0.124095, 0.113863, 0.11776, 0.089407, 0.089407, 0.093402, 0.093402, 0.09442, 0.09442]"
n1c2c(ccc1C[NH2+]CCC[NH+](C)C)N(C)c1c(nccc1)N2C,"[-0.436672, 0.265628, 0.062674, -0.140262, -0.194757, 0.184443, -0.078991, -0.170688, -0.001634, -0.192821, -0.035101, 0.073321, -0.244628, -0.244508, -0.086991, -0.22792, 0.058584, 0.256705, -0.435274, 0.066548, -0.156598, -0.142604, -0.133031, -0.21117, 0.140456, 0.138961, 0.132062, 0.120678, 0.369237, 0.334165, 0.121996, 0.095743, 0.10755, 0.121344, 0.114407, 0.119323, 0.337657, 0.14095, 0.145161, 0.143284, 0.139392, 0.142443, 0.14745, 0.128542, 0.128983, 0.109976, 0.088239, 0.127402, 0.138485, 0.105318, 0.11587, 0.110675]"
O=C(OC(C)(C)C)N1[C@H](n2c(=O)[nH]c(=O)cc2)[C@@H](O)[C@H](O)[C@@H](O)C1,"[-0.594248, 0.693614, -0.340789, 0.452769, -0.423775, -0.437085, -0.440146, -0.287916, 0.168922, -0.207334, 0.684603, -0.673607, -0.474611, 0.63077, -0.682405, -0.359828, 0.129337, 0.13181, -0.609643, 0.122932, -0.61747, 0.170344, -0.615184, -0.094237, 0.126223, 0.125931, 0.12466, 0.121869, 0.132099, 0.126677, 0.132717, 0.127515, 0.124418, 0.090993, 0.41175, 0.171506, 0.14898, 0.072567, 0.438203, 0.065071, 0.428541, 0.063353, 0.445769, 0.109854, 0.084484]"
O=C([O-])C1=Nc2ncnn2C(c2cc(F)ccc2F)C1,"[-0.765321, 0.655841, -0.786667, 0.243716, -0.458593, 0.419899, -0.555549, 0.177235, -0.363796, 0.054079, 0.107314, -0.050763, -0.253603, 0.286239, -0.165159, -0.193608, -0.194334, 0.23555, -0.155413, -0.265193, 0.147897, 0.106148, 0.161227, 0.158441, 0.159339, 0.147537, 0.147537]"
CCCC1CN(COC)c2cc(N)ccc2N1CCC,"[-0.32492, -0.06857, -0.192657, 0.095761, -0.083006, -0.209626, 0.152758, -0.333549, -0.132755, 0.118322, -0.344843, 0.285056, -0.732134, -0.274108, -0.18465, 0.047958, -0.235376, -0.027695, -0.110591, -0.323593, 0.098603, 0.098603, 0.098603, 0.066565, 0.066565, 0.08232, 0.08232, 0.04282, 0.08595, 0.08595, 0.06783, 0.06783, 0.096623, 0.096623, 0.096623, 0.124084, 0.344934, 0.344934, 0.128237, 0.116639, 0.070682, 0.070682, 0.070845, 0.070845, 0.100836, 0.100836, 0.100836]"
CCC(O)Cn1ncnc1C1(Cn2ccnc2)CC1,"[-0.317317, -0.142233, 0.237704, -0.623265, -0.148319, 0.113506, -0.369683, 0.160553, -0.526282, 0.246799, 0.064197, -0.069166, 0.031207, -0.117248, -0.040787, -0.545479, 0.104718, -0.244142, -0.244142, 0.101013, 0.101013, 0.101013, 0.086177, 0.086177, 0.039646, 0.381803, 0.117915, 0.117915, 0.143601, 0.10312, 0.10312, 0.155017, 0.126357, 0.144169, 0.130331, 0.130331, 0.130331, 0.130331]"
O=c1[nH]cnc2n([C@H]3[C@H](O)[C@H](O)[C@@]4(C(=O)NC)[C@@H]3C4)cnc12,"[-0.681819, 0.537995, -0.35966, 0.285087, -0.494855, 0.275261, -0.076942, 0.051077, 0.157449, -0.622824, 0.173537, -0.596508, -0.089472, 0.543876, -0.687992, -0.353523, -0.157729, -0.093047, -0.26392, 0.153041, -0.466458, -0.069695, 0.40432, 0.133161, 0.094515, 0.06648, 0.422359, 0.071374, 0.422442, 0.352279, 0.103329, 0.103329, 0.103329, 0.119571, 0.148232, 0.148232, 0.144168]"
Clc1ccc2ncc(I)n2n1,"[-0.087322, 0.275731, -0.175296, -0.09537, 0.26544, -0.505255, 0.003962, -0.019442, -0.009002, 0.16038, -0.315793, 0.170013, 0.177006, 0.154947]"
[O-][N+](=O)c1cc2c(cc1)C(=O)/C(=C/c1cc(O)c(O)cc1)C2=O,"[-0.402905, 0.593058, -0.406023, 0.070178, -0.096581, -0.034146, -0.016611, -0.064046, -0.080529, 0.43615, -0.522586, -0.219287, 0.037625, 0.069153, -0.277589, 0.218562, -0.558225, 0.238337, -0.529337, -0.235852, -0.125933, 0.442859, -0.496745, 0.149951, 0.147454, 0.157414, 0.121489, 0.160012, 0.48202, 0.468558, 0.152234, 0.121342]"
S1/C(=C/c2cc([N+]([O-])=O)ccc2)C(=O)N=C1NO,"[-0.031073, -0.092096, -0.062202, 0.115945, -0.146231, 0.053082, 0.602389, -0.427455, -0.423515, -0.116227, -0.075464, -0.098159, 0.585594, -0.57447, -0.621308, 0.367631, -0.146722, -0.436861, 0.161886, 0.144179, 0.141541, 0.132505, 0.137897, 0.363981, 0.445152]"
S=C=N[C@@H]1[C@@H](CO)O[C@@H](n2c(=O)nc(N)cc2)[C@H]1O,"[-0.36441, 0.254586, -0.163622, 0.059305, 0.124933, 0.067422, -0.608652, -0.372152, 0.217029, -0.151666, 0.664778, -0.728479, -0.708831, 0.54994, -0.633875, -0.358771, 0.098544, 0.134436, -0.548186, 0.119408, 0.068967, 0.069944, 0.069944, 0.442922, 0.070433, 0.395209, 0.395209, 0.168542, 0.132419, 0.105367, 0.429306]"
CCCc1ccc(NC(=O)CCC2=C(C)NS(=O)(=O)N=C2C)cc1,"[-0.325233, -0.070851, -0.166715, 0.085975, -0.147133, -0.20621, 0.232539, -0.422174, 0.609563, -0.625814, -0.289857, -0.12109, -0.217903, 0.365968, -0.421665, -0.502664, 1.34832, -0.652169, -0.648637, -0.626609, 0.407721, -0.407337, -0.203437, -0.146715, 0.097471, 0.097471, 0.097471, 0.065908, 0.065908, 0.081797, 0.081797, 0.1084, 0.123127, 0.35193, 0.127193, 0.127193, 0.083155, 0.083155, 0.157458, 0.157458, 0.157458, 0.408507, 0.149247, 0.149247, 0.149247, 0.123127, 0.1084]"
COc1cc(C)c(C(C(C)C)C([NH3+])C(=O)[O-])c(C)c1,"[-0.122049, -0.256321, 0.271908, -0.311005, 0.142973, -0.376736, -0.084298, -0.075869, 0.109573, -0.372821, -0.372821, 0.012857, -0.44646, 0.666989, -0.773734, -0.788802, 0.142973, -0.376736, -0.311005, 0.103907, 0.103907, 0.103907, 0.125457, 0.122029, 0.122029, 0.122029, 0.068221, 0.049249, 0.111399, 0.111399, 0.111399, 0.111399, 0.111399, 0.111399, 0.107778, 0.377645, 0.377645, 0.377645, 0.122029, 0.122029, 0.122029, 0.125457]"
S=C(Nc1ccccc1)C1c2ncc(C([O-])=O)c(=O)n2C(C)CC1,"[-0.590153, 0.340079, -0.293201, 0.211961, -0.186538, -0.080442, -0.10167, -0.084636, -0.180813, -0.142017, 0.381695, -0.522004, 0.148404, -0.274214, 0.737037, -0.814812, -0.811991, 0.521988, -0.634, -0.172778, 0.194739, -0.390234, -0.180404, -0.146986, 0.361859, 0.135504, 0.11383, 0.111108, 0.115175, 0.131972, 0.145211, 0.122159, 0.065624, 0.128257, 0.112076, 0.118745, 0.087671, 0.106222, 0.103794, 0.111783]"
COc1cccc2c1c(C(=CC(=O)[O-])C(C)C)cn2C,"[-0.133739, -0.196848, 0.236533, -0.301023, -0.087829, -0.242642, 0.119388, -0.150468, -0.049926, 0.106486, -0.367755, 0.756326, -0.815726, -0.861088, 0.090619, -0.355164, -0.35746, -0.126387, 0.013412, -0.21557, 0.107178, 0.099267, 0.098692, 0.123117, 0.10708, 0.117419, 0.130136, 0.053518, 0.102165, 0.100661, 0.10501, 0.097398, 0.107057, 0.100753, 0.13996, 0.107513, 0.130034, 0.111903]"
Cc1[nH][nH]c(=O)c1Oc1ccc(Cl)cc1Cl,"[-0.385142, 0.199418, -0.228535, -0.288388, 0.439378, -0.724033, -0.081324, -0.187141, 0.187697, -0.163864, -0.147847, 0.149843, -0.139513, -0.212257, 0.052891, -0.087846, 0.144773, 0.144773, 0.144773, 0.359895, 0.368635, 0.149757, 0.142987, 0.161072]"
COc1cccc(C(C)([NH3+])C(C)[NH+]2CCCCC2)c1,"[-0.130298, -0.244258, 0.275668, -0.239942, -0.05279, -0.195785, 0.037313, 0.247228, -0.457998, -0.493653, 0.05828, -0.41477, -0.031587, -0.046313, -0.149101, -0.120154, -0.144968, -0.038105, -0.260723, 0.107408, 0.107408, 0.107408, 0.133002, 0.115793, 0.135516, 0.155161, 0.155161, 0.155161, 0.40291, 0.40291, 0.40291, 0.117349, 0.145787, 0.145787, 0.145787, 0.312625, 0.119876, 0.119876, 0.093711, 0.093711, 0.07566, 0.07566, 0.093711, 0.093711, 0.119876, 0.119876, 0.148207]"
CCOC(=O)c1cnc2ccc(OC)cc2c1NCCCO,"[-0.367347, 0.130066, -0.30831, 0.621452, -0.661866, -0.291845, 0.098831, -0.263054, 0.169695, -0.165107, -0.207852, 0.251245, -0.24537, -0.128058, -0.233955, -0.039545, 0.24607, -0.455173, 0.02324, -0.189395, 0.133423, -0.661919, 0.11681, 0.12086, 0.116254, 0.068158, 0.069193, 0.132041, 0.364143, 0.146638, 0.134824, 0.111876, 0.103184, 0.102368, 0.132235, 0.058198, 0.07165, 0.079475, 0.077232, 0.045825, 0.046951, 0.446862]"
CNC(=O)c1cccc2cccc(Sc3ccccc3CO)c12,"[-0.161199, -0.353209, 0.53809, -0.73663, -0.07716, -0.102216, -0.090255, -0.135031, 0.074885, -0.135031, -0.083073, -0.121582, 0.017168, -0.074013, 0.012465, -0.130008, -0.099071, -0.099284, -0.14471, 0.02192, 0.089198, -0.615598, 0.004723, 0.10441, 0.10441, 0.10441, 0.355149, 0.12405, 0.119848, 0.119649, 0.119649, 0.116375, 0.123897, 0.107115, 0.112149, 0.108899, 0.110975, 0.066453, 0.066453, 0.435732]"
Cc1cc2occ(CCC(=O)[O-])c(=O)c2c(C)c1Cl,"[-0.37358, 0.15408, -0.267795, 0.251272, -0.148818, 0.079208, -0.118305, -0.111671, -0.282757, 0.754068, -0.874245, -0.821478, 0.417722, -0.576911, -0.193001, 0.135208, -0.360971, -0.000162, -0.106894, 0.128368, 0.128368, 0.128368, 0.154175, 0.139918, 0.08594, 0.08594, 0.113645, 0.113645, 0.122222, 0.122222, 0.122222]"
S1C(c2cc(OC)c(OC)cc2)N(C(=O)C)C(C([O-])=O)C1,"[-0.160803, 0.083002, 0.026435, -0.254791, 0.157797, -0.246517, -0.128041, 0.143065, -0.190318, -0.137351, -0.208606, -0.1391, -0.217997, 0.619536, -0.687438, -0.479757, 0.01402, 0.668433, -0.826003, -0.78411, -0.165733, 0.088441, 0.141259, 0.091637, 0.098557, 0.102004, 0.103142, 0.114261, 0.103249, 0.130132, 0.115772, 0.163321, 0.156649, 0.155448, 0.097668, 0.114858, 0.137884]"
O=S(=O)(NCC(O)c1ccoc1)c1ccccc1Br,"[-0.644463, 1.212139, -0.644463, -0.535518, -0.030759, 0.242323, -0.623659, -0.05491, -0.258605, 0.021447, -0.147007, -0.027551, -0.162033, -0.066525, -0.09097, -0.040578, -0.136348, 0.119892, -0.096583, 0.342871, 0.084888, 0.084888, 0.051928, 0.437776, 0.157614, 0.128028, 0.132607, 0.137428, 0.130085, 0.130626, 0.145427]"
CCn1c(C)cc(C)c(-c2nc(C3CCOC3)no2)c1=O,"[-0.354196, 0.026509, -0.105088, 0.312187, -0.420436, -0.328332, 0.254419, -0.379752, -0.280791, 0.438414, -0.530725, 0.345015, -0.060586, -0.174287, 0.081575, -0.361403, 0.048166, -0.337398, -0.099866, 0.492085, -0.665176, 0.113815, 0.115309, 0.125964, 0.09422, 0.090694, 0.152432, 0.15124, 0.147874, 0.147939, 0.131017, 0.13784, 0.133295, 0.103337, 0.093145, 0.100916, 0.066051, 0.053738, 0.0566, 0.08424]"
COC(=O)c1sc2nc(C(OC)OC)ccc2c1N,"[-0.120394, -0.263465, 0.595744, -0.626074, -0.324644, -0.016694, 0.18806, -0.427204, 0.181239, 0.280043, -0.321227, -0.124825, -0.32762, -0.120322, -0.172134, -0.032136, -0.072284, 0.305238, -0.584824, 0.107247, 0.107247, 0.107247, 0.042905, 0.100399, 0.100399, 0.100399, 0.100399, 0.100399, 0.100399, 0.131652, 0.148282, 0.368275, 0.368275]"
CC(C(=O)Nc1nccs1)[NH+](C)Cc1cccs1,"[-0.393186, 0.023289, 0.534732, -0.536727, -0.391555, 0.334843, -0.485461, 0.050985, -0.245305, 0.057353, 0.013525, -0.245417, -0.088234, -0.014305, -0.160333, -0.114996, -0.184132, 0.062625, 0.16339, 0.131145, 0.144913, 0.163306, 0.381641, 0.122665, 0.181573, 0.311835, 0.136348, 0.14122, 0.158546, 0.150946, 0.154035, 0.144274, 0.130302, 0.166158]"
O=C(NC1CCCCC1)C1(N(C=O)C(C)C)CCCCC1,"[-0.665869, 0.500163, -0.422979, 0.157708, -0.187771, -0.120847, -0.125351, -0.119022, -0.188442, 0.120556, -0.188095, 0.396244, -0.627308, 0.228524, -0.392684, -0.390496, -0.203967, -0.111408, -0.121385, -0.113971, -0.2068, 0.341129, 0.038797, 0.088895, 0.079922, 0.069858, 0.071367, 0.066868, 0.068243, 0.070367, 0.070064, 0.091307, 0.079792, 0.071123, 0.0611, 0.112068, 0.115747, 0.111088, 0.120882, 0.11639, 0.108624, 0.099516, 0.090751, 0.083755, 0.065547, 0.069655, 0.073455, 0.081469, 0.067264, 0.105037, 0.093122]"
[O-]C(=O)C[C@]1(C)[C@@H]2[C@](C)(C(CO)=CCC2)[C@@H](O)C[C@H]1C,"[-0.863225, 0.752683, -0.832069, -0.33265, 0.152999, -0.381463, -0.065268, 0.082384, -0.370689, -0.022813, 0.107589, -0.649557, -0.178629, -0.102333, -0.15466, 0.213003, -0.607581, -0.237437, 0.029998, -0.352614, 0.094272, 0.107487, 0.108946, 0.111784, 0.105474, 0.051709, 0.111891, 0.10578, 0.105566, 0.064971, 0.052345, 0.424774, 0.087987, 0.07516, 0.076091, 0.074428, 0.075407, 0.027984, 0.416594, 0.090088, 0.08448, 0.050266, 0.096934, 0.105206, 0.10671]"
COc1ncnc2c1oc1nc(C(C)C)c3c(c21)CC(C)(C)OC3,"[-0.132803, -0.195862, 0.37853, -0.484676, 0.266004, -0.44172, 0.194723, 0.011122, -0.183811, 0.379385, -0.505621, 0.234952, 0.065232, -0.360803, -0.360803, -0.098161, 0.147599, -0.174182, -0.270766, 0.39003, -0.430234, -0.430234, -0.373734, 0.042279, 0.114474, 0.114474, 0.114474, 0.100606, 0.064537, 0.112219, 0.112219, 0.112219, 0.112219, 0.112219, 0.112219, 0.118124, 0.118124, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.078186, 0.078186]"
COCc1c(C(=O)OC)c2cc(OC)ccc2n1C,"[-0.135108, -0.271827, 0.002506, 0.152631, -0.296838, 0.611541, -0.646971, -0.232338, -0.129303, 0.042802, -0.276852, 0.25394, -0.256683, -0.127303, -0.239973, -0.149675, 0.078023, -0.000121, -0.219463, 0.095428, 0.095428, 0.095428, 0.080991, 0.080991, 0.107587, 0.107587, 0.107587, 0.127291, 0.104618, 0.104618, 0.104618, 0.129653, 0.129766, 0.12314, 0.12314, 0.12314]"
Cn1nc(C(F)(F)F)c(Br)c1CO,"[-0.250819, 0.220929, -0.334909, -0.0889, 0.773194, -0.250621, -0.250621, -0.250621, -0.067246, -0.041761, 0.052147, 0.081502, -0.600935, 0.135807, 0.135807, 0.135807, 0.079492, 0.079492, 0.442255]"
FC(F)(F)c1oc2c(n1)c(OC)ccc2C1=NNC(=O)CC1C,"[-0.228693, 0.717706, -0.227746, -0.22077, 0.194097, -0.182641, 0.179505, 0.028684, -0.382675, 0.228195, -0.199088, -0.135335, -0.242397, -0.074157, -0.09133, 0.16943, -0.258451, -0.258611, 0.593382, -0.691538, -0.300007, 0.031394, -0.358313, 0.111895, 0.119712, 0.11217, 0.143223, 0.13045, 0.368004, 0.145614, 0.138442, 0.086773, 0.115758, 0.120569, 0.116746]"
Cn1c(N2CCCC(C(=O)[O-])C2)cc(=O)n(C)c1=O,"[-0.2146, -0.156239, 0.340618, -0.184954, -0.021211, -0.141997, -0.130146, -0.133974, 0.716725, -0.851368, -0.817826, -0.033478, -0.492315, 0.563941, -0.684621, -0.172355, -0.202648, 0.606618, -0.656652, 0.12737, 0.12737, 0.12737, 0.080676, 0.080676, 0.089277, 0.089277, 0.080388, 0.080388, 0.087733, 0.079384, 0.079384, 0.171643, 0.121849, 0.121849, 0.121849]"
CCOc1cccc(OC2CC(CC)CCC2[NH3+])c1,"[-0.371659, 0.122781, -0.296659, 0.302672, -0.290609, -0.044959, -0.274478, 0.302249, -0.294465, 0.143694, -0.237075, 0.033279, -0.103649, -0.328426, -0.153477, -0.192372, 0.135126, -0.453337, -0.375393, 0.116996, 0.116996, 0.116996, 0.066949, 0.066949, 0.124956, 0.110213, 0.130941, 0.084206, 0.092579, 0.092579, 0.055053, 0.067822, 0.067822, 0.098728, 0.098728, 0.098728, 0.080476, 0.080476, 0.0951, 0.0951, 0.090212, 0.391808, 0.391808, 0.391808, 0.152733]"
CC(=O)c1cnoc1-c1ccc2c(c1)NC(=O)C(C)O2,"[-0.476323, 0.580041, -0.583504, -0.219376, 0.049507, -0.27129, -0.062429, 0.234696, -0.004214, -0.117643, -0.189114, 0.179611, 0.128684, -0.204316, -0.393951, 0.542352, -0.642749, 0.130245, -0.384025, -0.257659, 0.155552, 0.155552, 0.155552, 0.171192, 0.129702, 0.146933, 0.164257, 0.400356, 0.096659, 0.128567, 0.128567, 0.128567]"
CCC(C)c1ccc(-c2c(C(=O)[O-])nn(C)c2N)cc1,"[-0.326194, -0.10331, 0.038326, -0.35847, 0.06902, -0.150885, -0.142666, 0.091263, -0.21539, 0.004327, 0.707932, -0.808334, -0.803575, -0.525521, 0.134275, -0.23646, 0.284532, -0.692487, -0.142666, -0.150885, 0.098887, 0.098887, 0.098887, 0.065768, 0.065768, 0.055475, 0.104529, 0.104529, 0.104529, 0.108232, 0.107181, 0.126535, 0.126535, 0.126535, 0.359737, 0.359737, 0.107181, 0.108232]"
Cc1cccc(-c2c(C(=O)[O-])c(C(=O)[O-])nc(C(=O)[O-])c2C(=O)[O-])n1,"[-0.41028, 0.337966, -0.206559, -0.020187, -0.171598, 0.229281, 0.05313, -0.142219, 0.701559, -0.786972, -0.804198, 0.113441, 0.668351, -0.780643, -0.801116, -0.429847, 0.109464, 0.671023, -0.781513, -0.802477, -0.139925, 0.70356, -0.788046, -0.805222, -0.495717, 0.130176, 0.130176, 0.130176, 0.136214, 0.119857, 0.132144]"
O=C1Nc2cc(Br)cc(Br)c2C1=O,"[-0.548121, 0.490628, -0.39921, 0.277499, -0.249593, 0.184527, -0.083543, -0.23221, 0.165787, -0.064005, -0.20826, 0.362287, -0.442047, 0.405321, 0.179042, 0.161898]"
COc1ccc(Cc2nnc(Cl)o2)cc1OC,"[-0.135831, -0.196479, 0.144241, -0.212439, -0.150034, 0.10645, -0.272177, 0.431851, -0.340857, -0.360265, 0.400405, 0.002506, -0.225247, -0.262618, 0.151338, -0.252048, -0.121866, 0.101793, 0.101793, 0.101793, 0.132054, 0.113362, 0.148666, 0.148666, 0.139564, 0.101793, 0.101793, 0.101793]"
O=C1N(C(C)(C)C)C(=O)c2c1cc(C(=O)NCc1occc1)cc2,"[-0.521184, 0.530777, -0.297165, 0.390072, -0.416469, -0.416469, -0.416469, 0.532003, -0.521858, -0.073929, -0.067551, -0.088664, -0.023622, 0.551208, -0.675785, -0.384658, -0.033279, 0.184126, -0.184979, 0.017367, -0.207513, -0.254024, -0.087628, -0.060985, 0.123088, 0.123088, 0.123088, 0.123088, 0.123088, 0.123088, 0.123088, 0.123088, 0.123088, 0.139979, 0.356998, 0.106723, 0.106723, 0.126496, 0.147387, 0.161631, 0.138373, 0.134577]"
CCc1sc(C)cc1C([NH3+])c1ccc(OC)c(OC)c1,"[-0.322457, -0.100568, -0.004315, -0.027081, 0.099957, -0.357963, -0.263084, -0.049004, 0.142392, -0.459763, 0.023855, -0.14326, -0.214665, 0.145572, -0.188708, -0.136337, 0.160834, -0.230614, -0.12613, -0.250879, 0.100653, 0.100653, 0.100653, 0.090514, 0.090514, 0.126737, 0.126737, 0.126737, 0.152335, 0.104939, 0.394078, 0.394078, 0.394078, 0.114496, 0.133333, 0.102022, 0.102022, 0.102022, 0.102022, 0.102022, 0.102022, 0.13955]"
O=C([O-])CC1CC(=O)c2cc(Cl)ccc2S1,"[-0.822413, 0.743404, -0.851421, -0.312637, 0.073929, -0.304436, 0.509516, -0.567471, -0.076614, -0.145331, 0.14373, -0.137476, -0.11009, -0.115747, 0.062353, -0.127143, 0.130046, 0.130046, 0.081353, 0.138556, 0.138556, 0.138263, 0.144846, 0.136181]"
CNC(=O)C(C)OC(=O)c1sccc1-c1ccc(C)cc1,"[-0.154362, -0.357699, 0.500484, -0.667896, 0.133334, -0.376334, -0.264499, 0.610606, -0.614727, -0.217304, 0.111853, -0.14615, -0.160739, 0.086968, 0.041687, -0.122503, -0.16605, 0.161744, -0.378139, -0.16605, -0.122503, 0.103572, 0.103572, 0.103572, 0.361078, 0.091415, 0.129621, 0.129621, 0.129621, 0.177606, 0.142156, 0.109178, 0.111142, 0.118602, 0.118602, 0.118602, 0.111142, 0.109178]"
Cc1cccc(NCC(=O)c2oc3ccc(F)cc3c2C)c1,"[-0.374056, 0.178983, -0.225299, -0.077279, -0.251682, 0.243296, -0.411355, -0.106245, 0.430272, -0.514518, 0.005934, -0.194304, 0.202413, -0.1618, -0.201001, 0.27989, -0.166867, -0.24955, -0.039574, 0.094831, -0.356658, -0.287971, 0.117848, 0.117848, 0.117848, 0.106163, 0.104058, 0.119793, 0.278396, 0.109991, 0.109991, 0.154204, 0.155405, 0.162687, 0.133816, 0.133816, 0.133816, 0.12686]"
FC(F)(F)C(OCC)(C#CC1CC1)c1c(=O)[nH]c(C)c(CC)c1,"[-0.238367, 0.699389, -0.234991, -0.247103, 0.180518, -0.336791, 0.126394, -0.375123, -0.235036, -0.016819, 0.027056, -0.220566, -0.218509, -0.165962, 0.509043, -0.70158, -0.357274, 0.289026, -0.4167, -0.055047, -0.100508, -0.32547, -0.068408, 0.070231, 0.056919, 0.107507, 0.120687, 0.117318, 0.113958, 0.122763, 0.122634, 0.12265, 0.122255, 0.380974, 0.142642, 0.151167, 0.143675, 0.077645, 0.084779, 0.104119, 0.10195, 0.105159, 0.113795]"
CCC(C)c1cc(C(=O)[O-])cc2ccc(=O)n(C(C)C(C)=O)c12,"[-0.322923, -0.101987, 0.039784, -0.366122, -0.015691, -0.113358, -0.076012, 0.698772, -0.829314, -0.822792, -0.123852, 0.00534, -0.037105, -0.265004, 0.518879, -0.636958, -0.164042, 0.049532, -0.386892, 0.542911, -0.475268, -0.567554, 0.122325, 0.101188, 0.101188, 0.101188, 0.073214, 0.073214, 0.047972, 0.113412, 0.113412, 0.113412, 0.104215, 0.115409, 0.143593, 0.152522, 0.091766, 0.129861, 0.129861, 0.129861, 0.164014, 0.164014, 0.164014]"
CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,"[-0.201933, -0.099069, 0.453192, -0.595254, 0.268438, -0.459259, 0.587985, -0.695989, -0.184287, -0.065582, -0.144892, -0.047895, -0.209145, 0.253255, -0.459808, -0.106352, -0.090293, -0.121737, -0.074918, -0.192828, 0.144901, 0.124544, 0.124544, 0.124544, 0.375703, 0.109237, 0.112575, 0.111267, 0.136445, 0.355695, 0.114901, 0.109052, 0.112542, 0.130419]"
CSc1cc(I)ccc1N,"[-0.342364, -0.108145, -0.055195, -0.149703, 0.021811, -0.14201, -0.106572, -0.202709, 0.274374, -0.677366, 0.139216, 0.139216, 0.139216, 0.124343, 0.122209, 0.132991, 0.345346, 0.345346]"
Cc1cccc(C(c2nc(C)nn2-c2ccccn2)[NH+](C)C)c1,"[-0.375656, 0.173598, -0.152936, -0.074544, -0.147396, 0.03406, -0.016135, 0.261445, -0.523144, 0.426633, -0.420516, -0.43247, 0.049822, 0.291602, -0.193013, -0.006653, -0.139082, 0.122254, -0.410354, 0.071579, -0.243485, -0.243485, -0.190345, 0.120545, 0.120545, 0.120545, 0.114741, 0.109769, 0.115205, 0.13197, 0.149367, 0.149367, 0.149367, 0.152081, 0.128216, 0.13342, 0.102891, 0.339188, 0.145511, 0.145511, 0.145511, 0.145511, 0.145511, 0.145511, 0.12794]"
OC=C1C[NH+](C(c2ccccc2)c2ccccc2)C1,"[-0.51265, 0.079471, -0.102081, -0.053132, -0.036766, 0.030905, 0.040129, -0.141593, -0.08761, -0.099371, -0.08761, -0.141593, 0.040129, -0.141593, -0.08761, -0.099371, -0.08761, -0.141593, -0.053132, 0.460258, 0.119559, 0.127323, 0.127323, 0.338328, 0.119724, 0.118982, 0.109855, 0.110084, 0.109855, 0.118982, 0.118982, 0.109855, 0.110084, 0.109855, 0.118982, 0.127323, 0.127323]"
S=C1N=C(O)[C]([CH]N2c3c(cccc3)CC2)C(=O)N1C,"[-0.769901, 0.4474, -0.609692, 0.547331, -0.485202, -0.322729, 0.126114, 0.056799, 0.087192, 0.05693, -0.138155, -0.091615, -0.083486, -0.168127, -0.186275, -0.039666, 0.50785, -0.58613, -0.091747, -0.208344, 0.486199, 0.141011, 0.125388, 0.114717, 0.115976, 0.146304, 0.11468, 0.11468, 0.113087, 0.113087, 0.122108, 0.122108, 0.122108]"
COCc1cc(C(=O)[O-])nn1-c1ccccc1Cl,"[-0.133902, -0.280332, 0.006881, 0.115855, -0.282256, 0.044879, 0.687889, -0.822177, -0.80253, -0.374672, 0.106426, 0.07788, -0.151712, -0.084834, -0.074702, -0.150423, 0.087463, -0.10975, 0.096533, 0.096533, 0.096533, 0.082279, 0.082279, 0.153731, 0.14454, 0.120214, 0.122947, 0.144425]"
Cc1ccc(Cn2nc(-c3ccco3)c3sc(C)nc3c2=O)cc1,"[-0.374243, 0.160744, -0.16265, -0.139051, 0.060429, -0.090692, 0.076914, -0.253002, 0.116638, 0.136498, -0.217522, -0.196096, 0.038018, -0.168486, -0.059378, 0.068443, 0.31562, -0.410316, -0.424427, 0.067107, 0.424158, -0.622924, -0.139051, -0.16265, 0.118298, 0.118298, 0.118298, 0.113785, 0.109108, 0.113453, 0.113453, 0.162388, 0.153344, 0.133105, 0.159831, 0.159831, 0.159831, 0.109108, 0.113785]"
O=C(c1c2c(ccc1)cccc2)C[n+]1cn(C)cc1,"[-0.492005, 0.477785, -0.091834, 0.043097, 0.06789, -0.129083, -0.092696, -0.104219, -0.140265, -0.096471, -0.078926, -0.151129, -0.206772, 0.094186, 0.027778, 0.130624, -0.248867, -0.109824, -0.099248, 0.121806, 0.118891, 0.122183, 0.118024, 0.114422, 0.110309, 0.121238, 0.16394, 0.184642, 0.213734, 0.145643, 0.134739, 0.151628, 0.189482, 0.189297]"
CC1CCC(CCC(=O)Nc2ccnc(N(C)C)n2)O1,"[-0.413715, 0.268592, -0.181829, -0.185479, 0.216875, -0.19065, -0.274964, 0.628671, -0.586652, -0.444711, 0.468009, -0.34409, 0.180524, -0.541274, 0.495529, -0.094291, -0.216703, -0.216703, -0.573168, -0.413526, 0.115849, 0.115849, 0.115849, 0.024043, 0.087315, 0.087315, 0.088903, 0.088903, 0.029763, 0.083369, 0.083369, 0.132522, 0.132522, 0.359753, 0.140326, 0.101447, 0.10541, 0.10541, 0.10541, 0.10541, 0.10541, 0.10541]"
S=c1n(-c2ccccc2)c(C([NH+]2CCCCC2)C)n[nH]1,"[-0.713603, 0.36039, -0.125111, 0.158262, -0.165515, -0.072484, -0.087434, -0.07515, -0.172704, 0.233889, 0.084508, -0.036092, -0.044335, -0.151173, -0.128866, -0.141183, -0.037902, -0.392695, -0.287675, -0.141578, 0.150893, 0.116378, 0.116907, 0.121308, 0.144778, 0.127825, 0.335278, 0.105749, 0.115269, 0.083367, 0.105492, 0.076507, 0.078706, 0.097509, 0.088781, 0.120585, 0.123612, 0.142181, 0.148052, 0.140651, 0.396621]"
N#CC1CC2CC2N1C(=O)C([NH3+])C12CC3CC(CC(CO)(C3)C1)C2,"[-0.499842, 0.315377, 0.092929, -0.16597, -0.039374, -0.29065, 0.027781, -0.180647, 0.474505, -0.606059, 0.030564, -0.432243, 0.078399, -0.224235, -0.060118, -0.196162, -0.060118, -0.222519, 0.087494, 0.080806, -0.621289, -0.222519, -0.254456, -0.224235, 0.138709, 0.112821, 0.112821, 0.109662, 0.136825, 0.136825, 0.130805, 0.130054, 0.391357, 0.391357, 0.391357, 0.0985, 0.0985, 0.107789, 0.094052, 0.094052, 0.107789, 0.096322, 0.096322, 0.057115, 0.057115, 0.417367, 0.096322, 0.096322, 0.107711, 0.107711, 0.0985, 0.0985]"
Cc1sc2nc3c(c(C4CC4)c2c1C)C(=O)CC3,"[-0.358503, 0.048288, -0.023444, 0.178007, -0.467086, 0.283122, -0.204997, 0.148862, -0.053561, -0.223419, -0.22514, -0.092724, 0.046215, -0.349553, 0.499207, -0.567985, -0.262869, -0.194205, 0.134434, 0.134434, 0.134434, 0.105414, 0.115821, 0.115821, 0.115821, 0.115821, 0.120909, 0.120909, 0.120909, 0.129558, 0.129558, 0.112972, 0.112972]"
S(C(C)C)CC1C(O)C[NH+](Cc2c3c([nH]c2)C([NH3+])NC=[NH+]3)C1,"[-0.244531, 0.140798, -0.360367, -0.366711, -0.165961, -0.048252, 0.225676, -0.631493, -0.125101, 0.011141, -0.074902, -0.113552, 0.056185, -0.018479, -0.213035, -0.037979, 0.272216, -0.526038, -0.325945, 0.286081, -0.265207, -0.069058, 0.068374, 0.119581, 0.117758, 0.111161, 0.111105, 0.115769, 0.114508, 0.124611, 0.114732, 0.07837, 0.053748, 0.439902, 0.136572, 0.149049, 0.318286, 0.148709, 0.129358, 0.383416, 0.159909, 0.13982, 0.422108, 0.408461, 0.40542, 0.411538, 0.180054, 0.398063, 0.105704, 0.128427]"
CC[NH+]1CCC1c1cc(Nc2ncccc2C)nc(C)n1,"[-0.366938, 0.01983, -0.037727, -0.024944, -0.198086, 0.053174, 0.275772, -0.352627, 0.451885, -0.42358, 0.319461, -0.478484, 0.102557, -0.150955, -0.091919, 0.050765, -0.360465, -0.527444, 0.504891, -0.440593, -0.52066, 0.127228, 0.127228, 0.127228, 0.106275, 0.106275, 0.302174, 0.124822, 0.124822, 0.113798, 0.113798, 0.137684, 0.177203, 0.364879, 0.090887, 0.125851, 0.126953, 0.123106, 0.123106, 0.123106, 0.143221, 0.143221, 0.143221]"
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)c(F)cc1C#N,"[-0.380139, 0.158143, -0.258697, 0.103161, -0.125382, -0.052372, -0.046927, -0.119235, 0.451248, -0.69042, 0.057382, -0.177732, -0.195796, 0.046777, -0.134706, -0.046927, -0.052372, 0.185704, -0.14178, -0.229352, -0.052335, 0.348789, -0.574575, 0.129764, 0.129764, 0.129764, 0.136971, 0.092754, 0.092754, 0.097328, 0.097328, 0.165369, 0.15684, 0.146672, 0.097328, 0.097328, 0.092754, 0.092754, 0.17207]"
CC(=O)C1CCCN(C(=O)Cn2c3c(n(C(C)C)c2=O)C[NH2+]CC3)C1,"[-0.490334, 0.584417, -0.595368, -0.128845, -0.139398, -0.13833, -0.030534, -0.147978, 0.501002, -0.632348, -0.143402, -0.152019, 0.044005, 0.002177, -0.181816, 0.236683, -0.395462, -0.395462, 0.556679, -0.715376, -0.042455, -0.183202, 0.00462, -0.191165, -0.041158, 0.162245, 0.162245, 0.162245, 0.093803, 0.087995, 0.087995, 0.092684, 0.092684, 0.084099, 0.084099, 0.136145, 0.136145, 0.059496, 0.123377, 0.123377, 0.123377, 0.123377, 0.123377, 0.123377, 0.125891, 0.125891, 0.37435, 0.37435, 0.112533, 0.112533, 0.115594, 0.115594, 0.088097, 0.088097]"
Cc1ccncc1C(=O)c1cncc(Br)c1C,"[-0.391703, 0.210885, -0.19896, 0.130688, -0.420015, 0.106222, -0.14797, 0.460558, -0.517864, -0.121571, 0.091463, -0.372767, 0.0745, 0.002081, -0.084362, 0.156717, -0.391084, 0.136193, 0.136193, 0.136193, 0.141414, 0.101032, 0.108506, 0.112503, 0.120305, 0.140281, 0.140281, 0.140281]"
O=C1C(OC)=C(OC)C(=O)C=C1[C@@H]1COc2c(ccc(OC)c2)C1,"[-0.442655, 0.378284, 0.071421, -0.157988, -0.132037, 0.002056, -0.201601, -0.143022, 0.418324, -0.48358, -0.214767, 0.017026, -0.035562, 0.037744, -0.273747, 0.236903, -0.047212, -0.10143, -0.27589, 0.281853, -0.251992, -0.127263, -0.360077, -0.179369, 0.109214, 0.109214, 0.109214, 0.109214, 0.109214, 0.109214, 0.160148, 0.093025, 0.083422, 0.083422, 0.12071, 0.123683, 0.105539, 0.105539, 0.105539, 0.15229, 0.097989, 0.097989]"
CCC1N(C(=O)OCc2ccccc2)CCCC12CCC[NH2+]2,"[-0.324513, -0.135088, 0.039477, -0.224864, 0.684705, -0.691378, -0.302224, 0.030276, 0.064633, -0.143365, -0.096768, -0.099739, -0.096768, -0.143365, -0.024411, -0.138801, -0.217585, 0.211229, -0.215872, -0.137827, 0.003989, -0.254981, 0.105186, 0.105186, 0.105186, 0.087214, 0.087214, 0.085868, 0.085181, 0.085181, 0.114333, 0.107474, 0.105455, 0.107474, 0.114333, 0.086101, 0.086101, 0.088961, 0.088961, 0.10784, 0.10784, 0.108828, 0.108828, 0.092125, 0.092125, 0.10549, 0.10549, 0.369632, 0.369632]"
CCOC(=O)c1cc(C(F)(F)F)oc1C(F)(F)F,"[-0.363927, 0.118112, -0.260111, 0.610507, -0.587699, -0.10668, -0.155298, 0.005896, 0.74333, -0.237351, -0.237351, -0.237351, -0.093254, 0.03782, 0.744896, -0.235094, -0.235094, -0.235094, 0.119961, 0.119961, 0.119961, 0.077196, 0.077196, 0.209469]"
CCOC(C(=O)N1CCCC1c1c(C)nn(C)c1C)c1ccccc1,"[-0.362498, 0.118333, -0.32479, 0.021891, 0.472024, -0.655359, -0.183739, -0.021742, -0.129855, -0.172597, 0.152987, -0.204798, 0.205944, -0.378443, -0.53516, 0.172888, -0.244101, 0.141671, -0.380518, 0.036851, -0.135256, -0.090869, -0.10414, -0.090869, -0.135256, 0.114091, 0.114091, 0.114091, 0.053378, 0.053378, 0.081435, 0.074441, 0.074441, 0.087892, 0.087892, 0.09246, 0.09246, 0.062017, 0.129972, 0.129972, 0.129972, 0.125678, 0.125678, 0.125678, 0.135024, 0.135024, 0.135024, 0.112878, 0.10957, 0.108419, 0.10957, 0.112878]"
Cc1cc2c(=O)[nH]c(SC(C)C[NH3+])nc2s1,"[-0.365725, 0.11503, -0.202803, -0.168882, 0.57818, -0.669769, -0.387006, 0.370829, -0.107081, 0.056092, -0.380786, 0.014073, -0.42473, -0.4515, 0.186675, 0.01765, 0.135387, 0.135387, 0.135387, 0.145393, 0.388804, 0.098225, 0.124943, 0.124943, 0.124943, 0.110879, 0.110879, 0.394861, 0.394861, 0.394861]"
Cc1cc(C)c2c(C(=O)N3CC[NH2+]CC3)cn(C)c2c1,"[-0.373581, 0.168143, -0.264414, 0.133779, -0.366623, -0.08807, -0.204656, 0.53751, -0.702399, -0.151319, -0.059644, -0.030646, -0.193633, -0.030646, -0.059644, -0.08142, 0.026987, -0.222312, 0.113138, -0.272229, 0.117167, 0.117167, 0.117167, 0.113036, 0.118806, 0.118806, 0.118806, 0.101741, 0.101741, 0.124204, 0.124204, 0.377854, 0.377854, 0.124204, 0.124204, 0.101741, 0.101741, 0.154057, 0.121102, 0.121102, 0.121102, 0.123871]"
C[NH+]1CCCCC1(CCCc1cnccn1)C(=O)[O-],"[-0.239975, 0.00122, -0.032926, -0.148976, -0.122249, -0.189426, 0.083828, -0.198969, -0.103321, -0.205821, 0.244476, 0.016721, -0.345465, 0.045453, 0.063622, -0.393106, 0.647241, -0.781662, -0.755814, 0.143974, 0.143974, 0.143974, 0.328765, 0.106175, 0.106175, 0.089879, 0.089879, 0.083223, 0.083223, 0.100444, 0.100444, 0.098207, 0.098207, 0.078747, 0.078747, 0.101959, 0.101959, 0.117516, 0.109936, 0.109749]"
COC(C)CCOC(=O)C1CCn2c(cnc2C(F)(F)F)C1,"[-0.125668, -0.358196, 0.251901, -0.413065, -0.240194, 0.08655, -0.282273, 0.627455, -0.608019, -0.114225, -0.164022, -0.031342, 0.001711, 0.140073, -0.08331, -0.461956, 0.021769, 0.739253, -0.245928, -0.245928, -0.245928, -0.194905, 0.09423, 0.09423, 0.09423, 0.04268, 0.123012, 0.123012, 0.123012, 0.09842, 0.09842, 0.075167, 0.075167, 0.121929, 0.102432, 0.102432, 0.103057, 0.103057, 0.140351, 0.115703, 0.115703]"
S1[C@@H](CNC(=O)c2noc(C)c2)c2c(cccc2)CC1,"[-0.237826, -0.027294, 0.014694, -0.373033, 0.550363, -0.657603, 0.101522, -0.321415, -0.078003, 0.336998, -0.421458, -0.334999, 0.018753, 0.063746, -0.155822, -0.102335, -0.103993, -0.149076, -0.157691, -0.112826, 0.098104, 0.095208, 0.095208, 0.361929, 0.152945, 0.152945, 0.152945, 0.196072, 0.110719, 0.106625, 0.10715, 0.109207, 0.099973, 0.099973, 0.104148, 0.104148]"
Cc1ccc(C(=O)N2CCCC(C(=O)N(C)c3nncn3C)C2)cc1,"[-0.378756, 0.163559, -0.154048, -0.116945, -0.057448, 0.507848, -0.668772, -0.147717, -0.038276, -0.144761, -0.14338, -0.133025, 0.538378, -0.61911, -0.179942, -0.22448, 0.327063, -0.407783, -0.352713, 0.102502, 0.013121, -0.226503, -0.040084, -0.116945, -0.154048, 0.120748, 0.120748, 0.120748, 0.117583, 0.119278, 0.087427, 0.087427, 0.091398, 0.091398, 0.08998, 0.08998, 0.110656, 0.131159, 0.131159, 0.131159, 0.17683, 0.137381, 0.137381, 0.137381, 0.092789, 0.092789, 0.119278, 0.117583]"
COC(=O)C1=NC=C(c2csc(NC(=O)c3cnccn3)n2)C1,"[-0.129285, -0.228936, 0.568456, -0.59738, 0.141385, -0.391269, -0.012582, 0.045456, 0.182382, -0.27098, 0.082311, 0.337335, -0.381338, 0.525973, -0.570903, 0.065892, 0.062521, -0.325163, 0.082545, 0.065436, -0.282013, -0.477765, -0.264489, 0.118115, 0.118115, 0.118115, 0.12345, 0.200699, 0.369359, 0.126476, 0.122693, 0.121652, 0.176867, 0.176867]"
CCNS(=O)(=O)c1ccccc1C(C)C(C)[NH3+],"[-0.349712, 0.095217, -0.539426, 1.201059, -0.65338, -0.65338, -0.165919, -0.083906, -0.094423, -0.054632, -0.134831, 0.094006, -0.040634, -0.366395, 0.2103, -0.405949, -0.474841, 0.115344, 0.115344, 0.115344, 0.062151, 0.062151, 0.365958, 0.113334, 0.123714, 0.115738, 0.128279, 0.084126, 0.119959, 0.119959, 0.119959, 0.082728, 0.126103, 0.126103, 0.126103, 0.398151, 0.398151, 0.398151]"
CCOC(=O)c1c(C)[nH]c(C)c(Br)c1=O,"[-0.366658, 0.122448, -0.296166, 0.650916, -0.613567, -0.336232, 0.34343, -0.424242, -0.295266, 0.300471, -0.408702, -0.155614, -0.082255, 0.428001, -0.663124, 0.120678, 0.120678, 0.120678, 0.075245, 0.075245, 0.153425, 0.153425, 0.153425, 0.378091, 0.148557, 0.148557, 0.148557]"
CS(=O)(=O)c1ccc(Nc2ccc(OC(F)(F)F)cc2)nn1,"[-0.550151, 1.190236, -0.685127, -0.685127, -0.041654, -0.039314, -0.186651, 0.379926, -0.359792, 0.209563, -0.163086, -0.200008, 0.270745, -0.39588, 0.974214, -0.259642, -0.259642, -0.259642, -0.200008, -0.163086, -0.305818, -0.175372, 0.21342, 0.21342, 0.21342, 0.156496, 0.166834, 0.354015, 0.14365, 0.150207, 0.150207, 0.14365]"
O=C(NCC1(Cn2cccn2)CC1)c1ccc(C2CCCO2)s1,"[-0.689525, 0.560781, -0.380938, -0.010198, 0.104217, -0.108851, 0.197974, -0.072652, -0.245936, -0.000304, -0.438761, -0.263837, -0.26256, -0.145776, -0.1158, -0.166545, -0.021935, 0.194392, -0.184273, -0.150425, 0.07582, -0.36539, 0.057294, 0.345236, 0.083559, 0.083559, 0.104161, 0.104161, 0.150297, 0.148532, 0.127824, 0.116463, 0.116463, 0.116463, 0.116463, 0.149849, 0.132829, 0.059284, 0.092408, 0.092408, 0.087675, 0.087675, 0.058958, 0.058958]"
CCOC(=O)c1cc(C)nn1C1CCN(C(=O)C(CC)CC)CC1,"[-0.363086, 0.123882, -0.273528, 0.57754, -0.589851, -0.056321, -0.285257, 0.255236, -0.387606, -0.384091, 0.147562, 0.098365, -0.198758, -0.012978, -0.155307, 0.500077, -0.693872, -0.102913, -0.090318, -0.32525, -0.090318, -0.32525, -0.012978, -0.198758, 0.118677, 0.118677, 0.118677, 0.071477, 0.071477, 0.164657, 0.13263, 0.13263, 0.13263, 0.074434, 0.101038, 0.101038, 0.0812, 0.0812, 0.075986, 0.071509, 0.071509, 0.102807, 0.102807, 0.102807, 0.071509, 0.071509, 0.102807, 0.102807, 0.102807, 0.0812, 0.0812, 0.101038, 0.101038]"
CCOC(=O)C1CCc2sc(NC(=O)c3ccnn3C(C)C)nc21,"[-0.365304, 0.125702, -0.301105, 0.631212, -0.620915, -0.168738, -0.115829, -0.129748, -0.064022, 0.022724, 0.341862, -0.395699, 0.530456, -0.553247, -0.040657, -0.230558, -0.007581, -0.344626, 0.150207, 0.184014, -0.386934, -0.386934, -0.508259, 0.153393, 0.118857, 0.118857, 0.118857, 0.071571, 0.071571, 0.121055, 0.095969, 0.095969, 0.094933, 0.094933, 0.378302, 0.173745, 0.136385, 0.070457, 0.119854, 0.119854, 0.119854, 0.119854, 0.119854, 0.119854]"
Clc1c(-c2nscc2C(=O)NN(C)C)c(Cl)ccc1,"[-0.098249, 0.134069, -0.082727, 0.23646, -0.468359, 0.283967, -0.162788, -0.144515, 0.545298, -0.64539, -0.334983, -0.020852, -0.257804, -0.257804, 0.134069, -0.098249, -0.163613, -0.042466, -0.163613, 0.209914, 0.326589, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.110686, 0.139988, 0.126952, 0.139988]"
Cc1cccc(Cc2sc(C(C)C[NH3+])nc2C)c1C,"[-0.369197, 0.098638, -0.177758, -0.106694, -0.167203, 0.05501, -0.180186, -0.042855, 0.002754, 0.173374, -0.009287, -0.36888, 0.018232, -0.449237, -0.494358, 0.227417, -0.378348, 0.04008, -0.365466, 0.117151, 0.117151, 0.117151, 0.105521, 0.105525, 0.100796, 0.110572, 0.110572, 0.1042, 0.120739, 0.120739, 0.120739, 0.100499, 0.100499, 0.403022, 0.403022, 0.403022, 0.125898, 0.125898, 0.125898, 0.118452, 0.118452, 0.118452]"
Cc1nsc(NC(=O)NCC2(c3ccccc3)CC2(C)C)n1,"[-0.425949, 0.500819, -0.5708, 0.121836, 0.373423, -0.439061, 0.687739, -0.602409, -0.437279, -0.000178, 0.004563, 0.065573, -0.140261, -0.098271, -0.114871, -0.096232, -0.148238, -0.326345, 0.204372, -0.374975, -0.377437, -0.578198, 0.150475, 0.146497, 0.145009, 0.396507, 0.338036, 0.086199, 0.081901, 0.109724, 0.104908, 0.104977, 0.104331, 0.106043, 0.118973, 0.121478, 0.11334, 0.108709, 0.110309, 0.110406, 0.10721, 0.107145]"
CCC1[NH+](C)CCCC12CCC(=O)N2Cc1ccncc1,"[-0.320554, -0.14671, 0.034981, 0.007924, -0.256801, -0.03859, -0.140396, -0.217331, 0.181856, -0.205022, -0.26409, 0.557692, -0.665533, -0.211001, -0.071999, 0.135689, -0.189798, 0.117082, -0.442947, 0.117082, -0.189798, 0.108499, 0.108499, 0.108499, 0.1011, 0.1011, 0.102865, 0.331602, 0.149436, 0.149436, 0.149436, 0.117085, 0.117085, 0.103635, 0.103635, 0.097378, 0.097378, 0.108022, 0.108022, 0.137314, 0.137314, 0.109091, 0.109091, 0.132879, 0.093492, 0.093492, 0.132879]"
Cc1ccc(C)c(S(=O)(=O)N(C)CC2([NH+](C)C)CCC2)c1,"[-0.376999, 0.16179, -0.117513, -0.145042, 0.171911, -0.393344, -0.175819, 1.146034, -0.624838, -0.624838, -0.245232, -0.217395, -0.115512, 0.209698, 0.024119, -0.249181, -0.249181, -0.224161, -0.115467, -0.224161, -0.142193, 0.125169, 0.125169, 0.125169, 0.123364, 0.126889, 0.130461, 0.130461, 0.130461, 0.11708, 0.11708, 0.11708, 0.117661, 0.117661, 0.340806, 0.147577, 0.147577, 0.147577, 0.147577, 0.147577, 0.147577, 0.104578, 0.104578, 0.073424, 0.073424, 0.104578, 0.104578, 0.13219]"
C=C[C@@H]([NH3+])c1c(-n2cccc2)sc2c1CC[N@@H+](C)C2,"[-0.292485, -0.100246, 0.179766, -0.46253, -0.109808, 0.041891, 0.016686, -0.105087, -0.202284, -0.202319, -0.093336, 0.053678, -0.04581, 0.006214, -0.189716, -0.028349, 0.035593, -0.242841, -0.0595, 0.142449, 0.139424, 0.131529, 0.099986, 0.399001, 0.37503, 0.40846, 0.137929, 0.136054, 0.134135, 0.143509, 0.129693, 0.114056, 0.124689, 0.120823, 0.343299, 0.150459, 0.142992, 0.143138, 0.142792, 0.141037]"
CCC(C)C([NH3+])C(=O)Nc1c(C)cc(Br)cc1OC,"[-0.324721, -0.119984, 0.028348, -0.36777, 0.028472, -0.443689, 0.531981, -0.616699, -0.391546, 0.045127, 0.126134, -0.362838, -0.243141, 0.144725, -0.137041, -0.297007, 0.211457, -0.199612, -0.130972, 0.102462, 0.102462, 0.102462, 0.081555, 0.081555, 0.06772, 0.112698, 0.112698, 0.112698, 0.133807, 0.389628, 0.389628, 0.389628, 0.354843, 0.124035, 0.124035, 0.124035, 0.13355, 0.148631, 0.110214, 0.110214, 0.110214]"
N#Cc1ccc(-c2nn3c(C#N)nnc3s2)cc1,"[-0.490101, 0.317053, 0.049574, -0.094353, -0.092761, 0.045325, 0.143563, -0.211876, 0.09151, 0.186273, 0.265228, -0.388753, -0.252607, -0.28565, 0.187542, 0.126914, -0.092761, -0.094353, 0.154822, 0.140294, 0.140294, 0.154822]"
O=C([O-])CCC(=O)Nc1c(Cl)ncnc1Cl,"[-0.870181, 0.749259, -0.819568, -0.264247, -0.249194, 0.616177, -0.607997, -0.418491, 0.068913, 0.261176, -0.056532, -0.436408, 0.298725, -0.436408, 0.261176, -0.056532, 0.114883, 0.114883, 0.130464, 0.130464, 0.348103, 0.121336]"
Cc1nn(C2CC[NH+](C)CC2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.396892, 0.257877, -0.390137, 0.046479, 0.106887, -0.203025, -0.039614, 0.034294, -0.250091, -0.035738, -0.204493, 0.306657, -0.238919, 0.641989, -0.593377, -0.302444, 0.00274, 0.762502, -0.237438, -0.23721, -0.242348, -0.208725, 0.140133, 0.139488, 0.139964, 0.107584, 0.101202, 0.119896, 0.129066, 0.119911, 0.338083, 0.142391, 0.140111, 0.148116, 0.122339, 0.119995, 0.100374, 0.121492, 0.19088]"
Fc1ccc([C@@]2(Cn3c(=O)[nH]c(=O)cc3)OC(=O)C(=C)C2)cc1,"[-0.171012, 0.305127, -0.228598, -0.093876, -0.031608, 0.26069, -0.125066, -0.130931, 0.661641, -0.645244, -0.467408, 0.623081, -0.677867, -0.370876, 0.117997, -0.310763, 0.60227, -0.61416, 0.007082, -0.252622, -0.262319, -0.093876, -0.228598, 0.153021, 0.124216, 0.131301, 0.131301, 0.401574, 0.177142, 0.149094, 0.161762, 0.161762, 0.129261, 0.129261, 0.124216, 0.153021]"
CC(C)(C)C1CSc2nnc(C3CCCO3)n2N1,"[-0.390874, 0.232773, -0.390874, -0.390874, 0.076998, -0.206005, -0.029526, 0.194581, -0.428888, -0.367693, 0.195933, 0.144768, -0.176129, -0.148377, 0.082334, -0.361949, 0.056306, -0.312073, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.113803, 0.070375, 0.137501, 0.137501, 0.076334, 0.097727, 0.097727, 0.087783, 0.087783, 0.053438, 0.053438, 0.295729]"
CCn1cc(C2=Nn3c(nnc3C(F)(F)Cl)SC2)c(C)n1,"[-0.353294, -0.003811, 0.197136, -0.067273, -0.173197, 0.296882, -0.304272, 0.113104, 0.18684, -0.341178, -0.286352, 0.059407, 0.583125, -0.188603, -0.200341, -0.17291, 0.031767, -0.237715, 0.25228, -0.395566, -0.467764, 0.123878, 0.115752, 0.113632, 0.094328, 0.104095, 0.152544, 0.179607, 0.166593, 0.142046, 0.143043, 0.136216]"
CC1(O)C=COC2COC3(CCCCC3)OC12C,"[-0.43333, 0.348855, -0.634758, -0.346326, 0.081441, -0.248595, 0.081523, 0.017101, -0.362829, 0.459667, -0.253229, -0.107542, -0.131584, -0.107542, -0.253229, -0.396871, 0.212048, -0.416865, 0.124795, 0.124795, 0.124795, 0.444268, 0.145591, 0.106506, 0.069844, 0.085796, 0.085796, 0.099121, 0.099121, 0.069304, 0.069304, 0.070019, 0.070019, 0.069304, 0.069304, 0.099121, 0.099121, 0.122048, 0.122048, 0.122048]"
Cc1nnc(N(C)C2CCN(c3ccccc3Cl)C2=O)s1,"[-0.399188, 0.258259, -0.33506, -0.384208, 0.260318, -0.113649, -0.214352, -0.011226, -0.200525, -0.011537, -0.185121, 0.115611, -0.149686, -0.086905, -0.073486, -0.149922, 0.075662, -0.097984, 0.489652, -0.634143, -0.015229, 0.15108, 0.15108, 0.15108, 0.121568, 0.121568, 0.121568, 0.122213, 0.112838, 0.112838, 0.089601, 0.089601, 0.140706, 0.115126, 0.122501, 0.139349]"
CNC(C)=C(C(=O)Nc1ccccc1)c1cc(O)ccc1O,"[-0.177367, -0.283732, 0.320188, -0.399761, -0.332132, 0.530603, -0.64661, -0.413718, 0.248177, -0.210845, -0.083527, -0.141643, -0.083527, -0.210845, 0.001507, -0.26563, 0.307316, -0.589092, -0.229486, -0.222493, 0.254234, -0.561108, 0.103981, 0.103981, 0.103981, 0.295253, 0.137808, 0.137808, 0.137808, 0.277174, 0.122283, 0.106436, 0.10505, 0.106436, 0.122283, 0.134812, 0.460795, 0.139829, 0.139494, 0.454276]"
CC(CO)N1Cc2cccc(Br)c2C1=O,"[-0.390109, 0.145724, 0.076274, -0.622549, -0.196369, -0.080391, 0.100355, -0.147986, -0.046622, -0.154086, 0.117562, -0.118332, -0.147244, 0.514331, -0.660012, 0.120806, 0.120806, 0.120806, 0.063468, 0.059463, 0.059463, 0.441605, 0.116582, 0.116582, 0.133975, 0.12047, 0.135428]"
O=c1[nH]c(N)nc2n(C[C@]3(CO)[C@H](CO)C3)cnc12,"[-0.703698, 0.551846, -0.466443, 0.627342, -0.693583, -0.614615, 0.284189, -0.039987, -0.073275, 0.058867, 0.088754, -0.600617, -0.085183, 0.125895, -0.644252, -0.303236, 0.134474, -0.502065, -0.114599, 0.404863, 0.401956, 0.401956, 0.106249, 0.106249, 0.04946, 0.04946, 0.431471, 0.084076, 0.050729, 0.050729, 0.438794, 0.122274, 0.122274, 0.149649]"
Cc1cc(=O)n(C(C)C(=O)NCC(F)(F)F)o1,"[-0.430609, 0.396426, -0.451349, 0.522308, -0.629981, -0.096899, 0.016559, -0.373448, 0.548823, -0.638503, -0.368534, -0.188496, 0.76584, -0.259471, -0.259471, -0.259471, -0.172828, 0.163094, 0.163094, 0.163094, 0.215201, 0.12727, 0.129171, 0.129171, 0.129171, 0.355588, 0.152126, 0.152126]"
N#CCCS(=O)c1nncc(-c2ccccc2)n1,"[-0.551109, 0.401901, -0.16377, -0.241558, 0.583237, -0.664844, 0.237215, -0.255278, -0.152448, -0.003823, 0.259058, 0.003887, -0.108295, -0.092278, -0.071269, -0.092278, -0.108295, -0.349822, 0.164682, 0.164682, 0.150874, 0.150874, 0.158376, 0.115973, 0.116566, 0.115205, 0.116566, 0.115973]"
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]"
Cc1c[nH]c(NC(=O)c2ccncc2I)n1,"[-0.378994, 0.21388, -0.146191, -0.306829, 0.495559, -0.452956, 0.572824, -0.616312, -0.019598, -0.077476, 0.095953, -0.369798, 0.095953, -0.077476, -0.048094, -0.631457, 0.124915, 0.124915, 0.124915, 0.141808, 0.381798, 0.377962, 0.154705, 0.109996, 0.109996]"
CCC[NH2+]C(C)(C#N)CCn1nc(C)c(Cl)c1C,"[-0.323179, -0.103426, -0.009085, -0.249827, 0.283091, -0.439464, 0.266781, -0.419707, -0.244403, -0.029726, 0.126262, -0.443242, 0.188172, -0.378682, -0.104695, -0.084093, 0.128402, -0.381604, 0.106882, 0.106882, 0.106882, 0.087968, 0.087968, 0.109224, 0.109224, 0.373758, 0.373758, 0.164069, 0.164069, 0.164069, 0.130326, 0.130326, 0.097423, 0.097423, 0.131326, 0.131326, 0.131326, 0.138067, 0.138067, 0.138067]"
CC[NH+](CC)Cc1cc2c(F)c(F)c(F)c(F)c2o1,"[-0.359145, 0.007396, -0.008793, 0.007396, -0.359145, -0.135215, 0.21607, -0.240248, -0.081824, 0.155524, -0.110561, 0.064282, -0.103106, 0.090534, -0.098833, 0.093661, -0.099866, 0.110596, -0.174527, 0.12611, 0.12611, 0.12611, 0.108045, 0.108045, 0.325711, 0.108045, 0.108045, 0.12611, 0.12611, 0.12611, 0.159436, 0.159436, 0.192377]"
Cc1ccc(SCc2nn(C)c(Cl)c2CO)cc1,"[-0.378492, 0.166156, -0.158009, -0.124452, 0.055722, -0.17407, -0.187814, 0.177903, -0.442523, 0.19543, -0.255369, 0.092788, -0.05231, -0.170382, 0.135303, -0.632838, -0.124452, -0.158009, 0.120466, 0.120466, 0.120466, 0.116425, 0.113186, 0.129066, 0.129066, 0.134753, 0.134753, 0.134753, 0.061842, 0.061842, 0.428725, 0.113186, 0.116425]"
Cc1ccc(C(O)(CCNc2ccc3nnnn3n2)C(F)(F)F)o1,"[-0.411957, 0.298836, -0.282189, -0.198439, 0.089143, 0.131478, -0.575488, -0.217489, 0.038716, -0.343936, 0.380916, -0.181172, -0.093185, 0.220944, -0.372298, -0.117581, -0.230991, 0.265692, -0.419761, 0.681176, -0.243625, -0.243625, -0.243625, -0.195675, 0.139255, 0.139255, 0.139255, 0.156793, 0.160659, 0.442596, 0.118944, 0.118944, 0.070682, 0.070682, 0.353584, 0.171548, 0.18194]"
Cc1cc(N2CCOCC2)nc2sc3c(OC(C)C)ncnc3c12,"[-0.37171, 0.234899, -0.330507, 0.363022, -0.154058, -0.071393, 0.03931, -0.34991, 0.041995, -0.081376, -0.476649, 0.192782, 0.022794, -0.200593, 0.437108, -0.273093, 0.301469, -0.397871, -0.404663, -0.498989, 0.25996, -0.446095, 0.244006, -0.161932, 0.124109, 0.124498, 0.126336, 0.150141, 0.089595, 0.091323, 0.089456, 0.062832, 0.088334, 0.062072, 0.114899, 0.090388, 0.043778, 0.12114, 0.123199, 0.120309, 0.125112, 0.128278, 0.11378, 0.091919]"
O=C([O-])C1N=CC(c2ccccc2)=C1n1cccc1,"[-0.80302, 0.702851, -0.781753, -0.048271, -0.505178, 0.11937, -0.099308, 0.081975, -0.143751, -0.090021, -0.104361, -0.090021, -0.143751, 0.111942, 0.049931, -0.093935, -0.19119, -0.19119, -0.093935, 0.126335, 0.126203, 0.11227, 0.108369, 0.107453, 0.108369, 0.11227, 0.117861, 0.138312, 0.138312, 0.117861]"
COC(=O)c1cc(NCc2cccc(C#N)c2F)c(F)cc1F,"[-0.127688, -0.2498, 0.620575, -0.595779, -0.204738, -0.135372, 0.088175, -0.463806, -0.013424, -0.040955, -0.079951, -0.104939, -0.082972, -0.079494, 0.336826, -0.503316, 0.227072, -0.134927, 0.264364, -0.134321, -0.349612, 0.323156, -0.148504, 0.113573, 0.113573, 0.113573, 0.140781, 0.314547, 0.092752, 0.092752, 0.137808, 0.124542, 0.146211, 0.199318]"
CC([NH3+])CN1Cc2c(Br)cccc2C1=O,"[-0.402716, 0.22186, -0.483122, -0.090761, -0.135669, -0.088162, 0.032185, 0.061775, -0.110096, -0.118926, -0.079426, -0.085441, -0.084399, 0.488593, -0.653789, 0.128058, 0.128058, 0.128058, 0.083349, 0.402648, 0.402648, 0.402648, 0.111935, 0.111935, 0.121883, 0.121883, 0.135552, 0.127486, 0.121951]"
P([O-])([O-])(=O)Oc1cc(C(C)(C)C)c([N+]([O-])=O)cc1,"[1.512759, -0.91567, -0.922135, -0.931443, -0.412545, 0.37327, -0.277456, 0.008117, 0.247071, -0.375133, -0.368414, -0.378758, -0.045183, 0.571848, -0.466483, -0.468774, -0.133691, -0.197793, 0.111878, 0.101228, 0.113619, 0.066677, 0.101628, 0.072069, 0.105181, 0.107566, 0.07067, 0.108463, 0.088026, 0.13341]"
COCC1(C(=O)N(C)C(C)C2C=c3ccccc3=N2)CCC1,"[-0.142108, -0.256013, 0.009135, 0.011894, 0.480303, -0.660921, -0.151111, -0.234639, 0.141165, -0.385152, 0.090922, -0.139767, 0.022036, -0.114198, -0.10464, -0.04115, -0.188832, 0.263114, -0.56676, -0.177723, -0.122796, -0.177723, 0.093109, 0.093109, 0.093109, 0.064229, 0.064229, 0.122473, 0.122473, 0.122473, 0.066341, 0.123955, 0.123955, 0.123955, 0.116647, 0.142048, 0.119416, 0.11355, 0.119017, 0.125368, 0.085355, 0.085355, 0.077042, 0.077042, 0.085355, 0.085355]"
CC1(C)C[NH+](Cc2ccc(F)cc2)C(C)(C)C[NH2+]1,"[-0.438783, 0.336418, -0.438783, -0.150488, -0.049082, -0.09803, 0.042489, -0.116412, -0.222069, 0.299195, -0.167761, -0.222069, -0.116412, 0.294523, -0.435277, -0.435277, -0.105394, -0.261905, 0.14456, 0.14456, 0.14456, 0.14456, 0.14456, 0.14456, 0.157837, 0.157837, 0.312495, 0.137961, 0.137961, 0.141259, 0.15077, 0.15077, 0.141259, 0.144388, 0.144388, 0.144388, 0.144388, 0.144388, 0.144388, 0.154132, 0.154132, 0.377508, 0.377508]"
CN(c1ccccc1C#N)S(=O)(=O)CCC(=O)[O-],"[-0.209515, -0.323268, 0.164165, -0.165082, -0.045244, -0.085374, -0.090384, -0.027048, 0.33447, -0.512044, 1.199776, -0.638786, -0.638786, -0.301738, -0.25473, 0.7559, -0.802679, -0.855067, 0.123135, 0.123135, 0.123135, 0.143168, 0.127029, 0.127827, 0.137707, 0.166868, 0.166868, 0.128281, 0.128281]"
O=c1[nH]c2cc3nc4ccccc4nc3cc2[nH]c1=O,"[-0.603291, 0.466878, -0.340401, 0.175393, -0.257443, 0.198079, -0.410318, 0.191245, -0.167134, -0.067344, -0.067344, -0.167134, 0.191245, -0.410318, 0.198079, -0.257443, 0.175393, -0.340401, 0.466878, -0.603291, 0.403846, 0.166586, 0.125115, 0.118789, 0.118789, 0.125115, 0.166586, 0.403846]"
O=C(Nc1nc2ncccn2n1)C1CC(=O)N(c2ccc(F)cc2)C1,"[-0.590277, 0.600482, -0.433604, 0.533426, -0.640264, 0.446498, -0.463904, 0.167353, -0.215591, 0.063273, 0.140542, -0.478197, -0.106729, -0.286883, 0.561158, -0.64616, -0.165931, 0.168138, -0.155197, -0.219153, 0.284374, -0.171891, -0.219153, -0.155197, -0.039671, 0.387292, 0.118115, 0.163851, 0.177029, 0.133231, 0.145952, 0.145952, 0.131801, 0.152398, 0.152398, 0.131801, 0.091368, 0.091368]"
COc1ccc(C)cc1C(OC)C1CC[NH2+]CC1,"[-0.127904, -0.229992, 0.212849, -0.232043, -0.136506, 0.1309, -0.368521, -0.175656, -0.081904, 0.138315, -0.325811, -0.123568, -0.0481, -0.190166, 0.002074, -0.190594, 0.002074, -0.190166, 0.104581, 0.104581, 0.104581, 0.12239, 0.112865, 0.114871, 0.114871, 0.114871, 0.111892, 0.048697, 0.092581, 0.092581, 0.092581, 0.065162, 0.098703, 0.098703, 0.101781, 0.101781, 0.367841, 0.367841, 0.101781, 0.101781, 0.098703, 0.098703]"
CC(=O)Nc1c(C#N)c(C)n(-c2ccccc2)c1C(=O)c1ccccc1,"[-0.500892, 0.684135, -0.690237, -0.413286, 0.18828, -0.208923, 0.356655, -0.528006, 0.252023, -0.410897, -0.042132, 0.1486, -0.157703, -0.072754, -0.091801, -0.072754, -0.157703, -0.110423, 0.414757, -0.549938, -0.036185, -0.116809, -0.083315, -0.090248, -0.083315, -0.116809, 0.165803, 0.165803, 0.165803, 0.362998, 0.153104, 0.153104, 0.153104, 0.135987, 0.113655, 0.112041, 0.113655, 0.135987, 0.116221, 0.108948, 0.108303, 0.108948, 0.116221]"
O=c1c(NCCOCCO)c(N2CCN(c3ccccc3)CC2)c1=O,"[-0.501361, 0.225408, 0.054603, -0.323177, -0.032767, 0.03152, -0.337702, 0.022635, 0.097162, -0.647808, 0.021189, -0.005774, -0.049534, -0.046116, -0.202888, 0.181956, -0.217533, -0.08303, -0.1517, -0.08303, -0.217533, -0.046116, -0.049534, 0.280137, -0.50168, 0.31595, 0.087695, 0.087695, 0.071894, 0.071894, 0.07658, 0.07658, 0.062706, 0.062706, 0.347352, 0.105667, 0.105667, 0.086242, 0.086242, 0.118291, 0.106686, 0.104029, 0.106686, 0.118291, 0.086242, 0.086242, 0.105667, 0.105667]"
O=c1[nH]c2c(cc1)C1(OC(=O)C)/C(=C/C)C(C=C(C)C1)C2,"[-0.762711, 0.574448, -0.351896, 0.249581, -0.145883, -0.012839, -0.292386, 0.284123, -0.333128, 0.723437, -0.623058, -0.512083, -0.07042, -0.083255, -0.316265, 0.037392, -0.242373, 0.154748, -0.375887, -0.273304, -0.230322, 0.381792, 0.126891, 0.148802, 0.174844, 0.157044, 0.171219, 0.090267, 0.110329, 0.114769, 0.115061, 0.079422, 0.112287, 0.11809, 0.12069, 0.117706, 0.114017, 0.112184, 0.121101, 0.115568]"
CN(C)C(=O)c1ncn(CC(O)c2ccc3c(c2)OCO3)n1,"[-0.231348, -0.017351, -0.231348, 0.458142, -0.659921, 0.207774, -0.504433, 0.119597, 0.186049, -0.128522, 0.211007, -0.608142, 0.013589, -0.146121, -0.198249, 0.158127, 0.162421, -0.246448, -0.278217, 0.227214, -0.281557, -0.405027, 0.121201, 0.121201, 0.121201, 0.121201, 0.121201, 0.121201, 0.16059, 0.122387, 0.122387, 0.050018, 0.432572, 0.110612, 0.143855, 0.148216, 0.08746, 0.08746]"
CCOC(C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,"[-0.366193, 0.117703, -0.34126, 0.104606, -0.395549, 0.44636, -0.453538, -0.199101, 0.360187, -0.483233, 0.188662, -0.427811, 0.220233, -0.207475, 0.288415, -0.146298, -0.255912, -0.021643, -0.255912, 0.288415, -0.146298, -0.252126, 0.115638, 0.114679, 0.114679, 0.114679, 0.054918, 0.054918, 0.116971, 0.135397, 0.135397, 0.135397, 0.209403, 0.151661, 0.125373, 0.151661, 0.206996]"
COC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,"[-0.137028, -0.275385, 0.084871, 0.130203, 0.080015, -0.643668, -0.341537, 0.231196, -0.18118, 0.128296, -0.373537, 0.62554, -0.67993, -0.461119, 0.653062, -0.615254, 0.125571, -0.634274, 0.097765, 0.097765, 0.097765, 0.077691, 0.062902, 0.066007, 0.066007, 0.442954, 0.076413, 0.141087, 0.171896, 0.402571, 0.075122, 0.408214]"
C#CCN(Cc1ccc(OC)cc1)c1nc(C)nc2oc(C)nc12,"[-0.383527, -0.006457, -0.01292, -0.095401, -0.072464, 0.042022, -0.112704, -0.231307, 0.262411, -0.256761, -0.126023, -0.231307, -0.112704, 0.314141, -0.501544, 0.510235, -0.438286, -0.601481, 0.379413, -0.249925, 0.490956, -0.451843, -0.467865, -0.05314, 0.276209, 0.117657, 0.117657, 0.091567, 0.091567, 0.108436, 0.127909, 0.104647, 0.104647, 0.104647, 0.127909, 0.108436, 0.14333, 0.14333, 0.14333, 0.165068, 0.165068, 0.165068]"
CN1C(=O)c2ccccc2C(=O)C2(C)CN(C3CCOCC3)CC12,"[-0.215719, -0.148189, 0.494134, -0.65078, -0.063562, -0.091338, -0.085813, -0.069998, -0.106034, -0.043022, 0.440054, -0.495134, 0.022631, -0.383547, -0.07116, -0.266736, 0.12578, -0.226877, 0.07511, -0.365448, 0.073156, -0.227785, -0.08947, 0.09362, 0.121413, 0.120755, 0.115306, 0.122794, 0.121971, 0.121131, 0.126445, 0.128991, 0.114803, 0.127723, 0.062062, 0.085043, 0.034848, 0.099869, 0.091705, 0.073878, 0.052092, 0.053579, 0.073853, 0.100672, 0.091948, 0.07657, 0.084188, 0.074483]"
COc1cccc(CN(C)c2cnn(C)c(=O)c2Br)c1,"[-0.123596, -0.257663, 0.275753, -0.254972, -0.053515, -0.195792, 0.097611, -0.07756, -0.035551, -0.232608, 0.167848, -0.052911, -0.247749, 0.119347, -0.245542, 0.434056, -0.693171, -0.181091, -0.05253, -0.281834, 0.104521, 0.104521, 0.104521, 0.128188, 0.108521, 0.105045, 0.102774, 0.102774, 0.123553, 0.123553, 0.123553, 0.132507, 0.130068, 0.130068, 0.130068, 0.137233]"
CC1(C)C(=O)OC(C#Cc2ccccc2)C(C)(C)C1=O,"[-0.363719, -0.014534, -0.363719, 0.60741, -0.597816, -0.317134, 0.185263, -0.138479, -0.106362, 0.12424, -0.132441, -0.09267, -0.090249, -0.09267, -0.132441, 0.057386, -0.371316, -0.371316, 0.426132, -0.473127, 0.133868, 0.133868, 0.133868, 0.133868, 0.133868, 0.133868, 0.11064, 0.121207, 0.114013, 0.110164, 0.114013, 0.121207, 0.127185, 0.127185, 0.127185, 0.127185, 0.127185, 0.127185]"
CC(C)CC1C2N=C3C=CC=CC3C2CC[NH+]1CC1N=CC=N1,"[-0.367121, 0.137496, -0.367121, -0.228046, 0.075726, 0.077255, -0.465611, 0.284608, -0.203557, -0.028586, -0.140034, -0.082906, -0.074388, -0.049783, -0.167671, -0.033218, -0.044008, -0.087669, 0.212478, -0.404705, 0.099425, 0.099425, -0.404705, 0.105412, 0.105412, 0.105412, 0.033539, 0.105412, 0.105412, 0.105412, 0.098439, 0.098439, 0.105354, 0.084591, 0.125634, 0.118705, 0.11353, 0.112961, 0.111414, 0.085728, 0.097637, 0.097637, 0.105901, 0.105901, 0.322636, 0.137458, 0.137458, 0.148776, 0.144255, 0.144255]"
COC(=O)c1sc(S(C)=O)c(-c2ccon2)c1C,"[-0.133861, -0.20967, 0.614249, -0.620018, -0.215815, 0.164786, -0.155204, 0.688257, -0.468268, -0.708751, -0.039359, 0.193695, -0.274116, 0.07837, -0.027135, -0.323331, 0.164781, -0.371391, 0.115824, 0.115824, 0.115824, 0.178603, 0.178603, 0.178603, 0.19103, 0.168136, 0.133444, 0.133444, 0.133444]"
CCOC(=O)c1nnsc1Sc1snnc1C(=O)NC,"[-0.366416, 0.126268, -0.274639, 0.586159, -0.557379, 0.00358, -0.123937, -0.193731, 0.293774, -0.051078, 0.073644, -0.07242, 0.28105, -0.197296, -0.126459, 0.03155, 0.525563, -0.663289, -0.324951, -0.170393, 0.119695, 0.119695, 0.119695, 0.078543, 0.078543, 0.362491, 0.107247, 0.107247, 0.107247]"
Cc1nc(C)c(C)c(NCC2(C[NH+]3CC[NH+](C)CC3)CC2)n1,"[-0.438726, 0.49719, -0.61394, 0.316648, -0.401898, -0.100797, -0.344055, 0.359226, -0.37253, -0.03234, 0.098876, -0.11269, -0.002757, -0.076464, -0.077893, 0.036122, -0.250103, -0.077893, -0.076464, -0.259678, -0.259678, -0.522262, 0.137978, 0.137978, 0.137978, 0.131945, 0.131945, 0.131945, 0.123949, 0.123949, 0.123949, 0.305088, 0.086332, 0.086332, 0.135563, 0.135563, 0.316491, 0.145837, 0.145837, 0.14804, 0.14804, 0.34695, 0.146534, 0.146534, 0.146534, 0.14804, 0.14804, 0.145837, 0.145837, 0.125767, 0.125767, 0.125767, 0.125767]"
CCCOC(C)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O,"[-0.324606, -0.110501, 0.071204, -0.36966, 0.222229, -0.410811, -0.102175, -0.062537, 0.077117, -0.30512, 0.304643, -0.346262, 0.563334, -0.663208, -0.148866, 0.342244, -0.510574, 0.01463, -0.190805, 0.490243, -0.624569, 0.101651, 0.101651, 0.101651, 0.074655, 0.074655, 0.054691, 0.054691, 0.042248, 0.124129, 0.124129, 0.124129, 0.1072, 0.1072, 0.165569, 0.179198, 0.39111, 0.155497]"
OC(CC[NH+]1CC[NH2+]CC1)c1c2ccccc2cc2ccccc12,"[-0.604291, 0.237067, -0.22806, -0.030401, -0.008919, -0.081438, -0.0395, -0.208136, -0.0395, -0.081438, -0.069398, 0.026644, -0.14492, -0.097695, -0.101031, -0.14355, 0.067072, -0.195225, 0.067072, -0.14355, -0.101031, -0.097695, -0.14492, 0.026644, 0.428996, 0.043729, 0.109608, 0.109608, 0.1124, 0.1124, 0.334127, 0.145091, 0.145091, 0.13493, 0.13493, 0.385321, 0.385321, 0.13493, 0.13493, 0.145091, 0.145091, 0.105997, 0.10987, 0.108954, 0.112431, 0.120098, 0.112431, 0.108954, 0.10987, 0.105997]"
CCOC(=O)N1CCC2(CC1)Nc1ccccc1CO2,"[-0.363367, 0.130646, -0.311841, 0.682369, -0.715644, -0.23571, 0.005104, -0.264151, 0.430577, -0.264151, 0.005104, -0.493209, 0.21241, -0.227036, -0.09749, -0.16325, -0.136221, -0.062587, 0.052859, -0.383681, 0.118008, 0.118008, 0.118008, 0.066753, 0.066753, 0.080158, 0.080158, 0.115359, 0.115359, 0.115359, 0.115359, 0.080158, 0.080158, 0.327625, 0.126424, 0.106439, 0.10369, 0.112231, 0.07663, 0.07663]"
[S+](O)(c1nccn1Cc1ncccc1)Cc1c(N(C)C)cccc1,"[0.595714, -0.64806, 0.102592, -0.471281, -0.008103, -0.092417, 0.040872, -0.147101, 0.256681, -0.171827, 0.114471, -0.137344, 0.023983, -0.180489, -0.28918, 0.022628, 0.132891, -0.137305, -0.229884, -0.221514, -0.176317, -0.080937, -0.112761, -0.136309, 0.345686, 0.135355, 0.171034, 0.151446, 0.131791, 0.168316, 0.163928, 0.152243, 0.181675, 0.160303, 0.142458, 0.109971, 0.089156, 0.098992, 0.103549, 0.112231, 0.088228, 0.116211, 0.109081, 0.108297, 0.111042]"
s1c2c([n+](C)c1C#Cc1ccccc1)cccc2,"[0.161643, -0.020544, 0.115785, 0.092271, -0.245052, 0.19476, -0.19448, 0.050942, 0.086557, -0.11735, -0.091103, -0.072438, -0.090035, -0.116975, -0.159877, -0.064007, -0.073861, -0.109134, 0.159701, 0.150791, 0.156677, 0.129979, 0.120418, 0.117961, 0.118136, 0.130502, 0.156869, 0.13027, 0.131168, 0.150422]"
CC(C)Oc1cc(N)c(C(=O)C2CCC[NH2+]2)cc1OC(C)C,"[-0.40461, 0.297334, -0.40461, -0.249134, 0.22295, -0.377918, 0.349285, -0.615976, -0.20405, 0.384226, -0.532181, 0.039352, -0.164203, -0.140793, 0.008868, -0.194864, -0.192023, 0.109107, -0.348018, 0.291389, -0.40461, -0.40461, 0.120902, 0.120902, 0.120902, 0.041453, 0.120902, 0.120902, 0.120902, 0.160303, 0.351392, 0.351392, 0.122722, 0.096393, 0.096393, 0.092635, 0.092635, 0.100734, 0.100734, 0.352544, 0.352544, 0.13093, 0.041453, 0.120902, 0.120902, 0.120902, 0.120902, 0.120902, 0.120902]"
Oc1c(O)ccc2c1-c1c3c(cc(O)c1)CC[N@H+](C)[C@@H]3C2,"[-0.484964, 0.17432, 0.189715, -0.545691, -0.230177, -0.168864, 0.057802, -0.110303, 0.081089, -0.102845, 0.097793, -0.316079, 0.340771, -0.580001, -0.288003, -0.191546, -0.034409, 0.010639, -0.238753, 0.093256, -0.22367, 0.439628, 0.47599, 0.140837, 0.115577, 0.144562, 0.477586, 0.131227, 0.117823, 0.11022, 0.111552, 0.118821, 0.341282, 0.142632, 0.143057, 0.149743, 0.102423, 0.100099, 0.106858]"
Cc1ccccc1C(=O)CN1C=Nc2ccccc2S1(=O)=O,"[-0.380464, 0.143307, -0.160477, -0.081672, -0.104204, -0.111435, -0.105022, 0.482334, -0.489354, -0.172261, -0.220209, 0.247609, -0.543646, 0.264125, -0.161104, -0.043677, -0.099335, -0.065225, -0.210896, 1.179235, -0.596233, -0.596233, 0.125374, 0.125374, 0.125374, 0.117392, 0.107999, 0.115063, 0.112435, 0.166298, 0.166298, 0.143666, 0.13186, 0.120583, 0.128916, 0.138203]"
Cn1c(Cl)cnc1CSc1nnc(-c2ccco2)n1N,"[-0.229919, -0.006582, 0.109003, -0.075644, -0.111925, -0.503891, 0.307788, -0.228153, -0.031174, 0.176152, -0.364009, -0.377972, 0.171083, 0.123104, -0.195479, -0.198217, 0.035981, -0.143725, 0.133885, -0.577525, 0.134642, 0.134642, 0.134642, 0.149506, 0.144321, 0.144321, 0.161524, 0.158268, 0.1451, 0.340126, 0.340126]"
c1csc(C2([NH+]3CC[NH2+]CC3)CCOCC2)c1,"[-0.112018, -0.178347, 0.085696, -0.092584, 0.214186, -0.068998, -0.085809, -0.042125, -0.20328, -0.04076, -0.08417, -0.269789, 0.079832, -0.348264, 0.081946, -0.273845, -0.138203, 0.132895, 0.170133, 0.321749, 0.140877, 0.140877, 0.140281, 0.140281, 0.385331, 0.385331, 0.140281, 0.140281, 0.140877, 0.140877, 0.132591, 0.132591, 0.068844, 0.068844, 0.068844, 0.068844, 0.132591, 0.132591, 0.150721]"
[O-][N+](=O)c1cc2c(cc1)[N+]1(NC(=O)C2)CCCCC1,"[-0.407097, 0.597767, -0.405659, 0.068106, -0.148182, 0.103517, 0.080328, -0.13569, -0.092327, 0.235212, -0.376068, 0.627741, -0.629788, -0.33812, -0.090176, -0.1455, -0.120344, -0.149257, -0.098884, 0.171559, 0.170472, 0.159786, 0.370702, 0.203094, 0.182886, 0.147205, 0.144894, 0.112942, 0.100485, 0.080117, 0.07781, 0.092349, 0.110549, 0.153344, 0.146227]"
Clc1cc(N2C(=S)N(CC)C(C)(C)C2=O)c(C)cc1,"[-0.139705, 0.160763, -0.229574, 0.134309, -0.216237, 0.350779, -0.583816, -0.153967, 0.047221, -0.357065, 0.203449, -0.402549, -0.405795, 0.493118, -0.526354, 0.086056, -0.369026, -0.122428, -0.153608, 0.161751, 0.079167, 0.097245, 0.124643, 0.114949, 0.105841, 0.140827, 0.140018, 0.142329, 0.136877, 0.143937, 0.143152, 0.132819, 0.124981, 0.12325, 0.129028, 0.143615]"
CCC1C(C(=O)[O-])CC(=O)N1c1cc(C)nn1C,"[-0.32206, -0.136522, 0.127733, -0.147294, 0.714546, -0.812662, -0.825668, -0.283918, 0.574049, -0.656883, -0.233479, 0.213664, -0.372826, 0.27834, -0.387836, -0.502985, 0.16009, -0.246923, 0.099919, 0.099919, 0.099919, 0.083949, 0.083949, 0.064245, 0.111663, 0.133353, 0.133353, 0.17438, 0.131016, 0.131016, 0.131016, 0.127646, 0.127646, 0.127646]"
Cc1nc2n(n1)CCCC2[NH2+]C1CC(C)Sc2sccc21,"[-0.414915, 0.423505, -0.561947, 0.235699, 0.142154, -0.481113, -0.052533, -0.138584, -0.199123, 0.072988, -0.262864, 0.13538, -0.21454, 0.09772, -0.359376, -0.110986, -0.061416, 0.088233, -0.190354, -0.153686, -0.03635, 0.145451, 0.145451, 0.145451, 0.101998, 0.101998, 0.103419, 0.103419, 0.1222, 0.1222, 0.12541, 0.358536, 0.358536, 0.120674, 0.112381, 0.112381, 0.086857, 0.122008, 0.122008, 0.122008, 0.169087, 0.140637]"
CC[NH+](CC(C)C#N)Cn1nc2ccccn2c1=O,"[-0.364203, -0.002753, -0.036069, -0.088473, 0.018113, -0.370109, 0.354776, -0.532969, 0.018896, -0.023685, -0.446342, 0.306106, -0.196369, -0.025601, -0.165101, 0.046718, -0.115827, 0.539576, -0.621578, 0.129776, 0.129776, 0.129776, 0.112296, 0.112296, 0.320127, 0.148128, 0.148128, 0.152497, 0.131237, 0.131237, 0.131237, 0.171394, 0.171394, 0.160583, 0.138, 0.14388, 0.14313]"
S1(=O)(=O)CCN(c2sc(-c3oc([N+]([O-])=O)cc3)nn2)CC1,"[1.199739, -0.687746, -0.687746, -0.35759, -0.002544, -0.083262, 0.258103, 0.030825, 0.044422, 0.229575, -0.175969, 0.156842, 0.566579, -0.453225, -0.456277, -0.139979, -0.203394, -0.205401, -0.348558, -0.002544, -0.35759, 0.201913, 0.201913, 0.118077, 0.118077, 0.205144, 0.190636, 0.118077, 0.118077, 0.201913, 0.201913]"
COc1ccc(NC(=O)C2=C(O)C(C)CCC2)cc1,"[-0.128288, -0.258956, 0.245321, -0.218792, -0.172814, 0.214762, -0.40463, 0.533785, -0.612513, -0.278137, 0.316973, -0.524117, -0.002031, -0.350954, -0.153234, -0.123614, -0.125633, -0.172814, -0.218792, 0.105159, 0.105159, 0.105159, 0.130416, 0.126871, 0.337627, 0.401332, 0.077589, 0.107419, 0.107419, 0.107419, 0.079257, 0.079257, 0.07415, 0.07415, 0.079406, 0.079406, 0.126871, 0.130416]"
O=C1OC2=CC3=CC[C@H](OC(=O)C)[C@H](C)[C@@]3(C)CC2=C1,"[-0.618181, 0.633309, -0.313388, 0.165629, -0.174971, 0.033512, -0.116567, -0.193811, 0.173926, -0.311476, 0.728646, -0.645142, -0.509318, -0.03959, -0.356506, 0.133326, -0.385638, -0.224079, 0.135283, -0.352446, 0.159454, 0.112376, 0.107466, 0.107466, 0.051045, 0.16645, 0.16645, 0.16645, 0.074025, 0.111217, 0.111217, 0.111217, 0.116533, 0.116533, 0.116533, 0.121494, 0.121494, 0.200061]"
N#CC(C(=O)c1cccnc1)c1c(Cl)cccc1Cl,"[-0.49567, 0.352034, -0.168085, 0.457481, -0.4816, -0.093003, -0.031522, -0.131789, 0.126364, -0.398008, 0.097038, -0.061419, 0.114633, -0.074566, -0.154094, -0.034893, -0.154094, 0.114633, -0.074566, 0.197656, 0.12804, 0.141076, 0.101626, 0.103793, 0.144322, 0.130292, 0.144322]"
O=C(OCC)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)CC[C@H](O)[C@@]2(C)CC1,"[-0.62178, 0.604269, -0.28988, 0.1263, -0.365447, -0.018773, -0.295508, -0.051889, 0.212161, -0.636736, -0.14215, 0.144955, -0.426396, -0.156229, -0.200005, 0.213486, -0.639585, 0.116108, -0.382171, -0.17511, -0.141121, 0.07143, 0.07143, 0.117975, 0.117975, 0.117975, 0.153845, 0.153845, 0.065, 0.034009, 0.403139, 0.089442, 0.13951, 0.13951, 0.085356, 0.085356, 0.086719, 0.086719, 0.024012, 0.435119, 0.109979, 0.109979, 0.109979, 0.078152, 0.078152, 0.080449, 0.080449]"
[O-]C(=O)C1=C2[C@@H]([C@H]3N1C(=O)[C@@H]3[C@H](O)C)CC[C@H](CCO)C2,"[-0.82547, 0.697233, -0.80221, -0.052981, 0.021809, -0.034161, 0.077164, -0.302254, 0.552056, -0.544706, -0.249033, 0.312958, -0.63458, -0.400342, -0.153679, -0.159728, 0.042189, -0.199271, 0.13645, -0.659252, -0.192422, 0.077069, 0.073694, 0.146588, 0.032949, 0.422856, 0.12074, 0.122626, 0.124861, 0.082437, 0.081797, 0.076928, 0.079504, 0.050896, 0.080481, 0.080256, 0.050338, 0.042646, 0.438541, 0.096508, 0.088515]"
Cc1nc(C)c(CC(=O)N2CCOC(C)(C(N)=O)C2)s1,"[-0.403727, 0.282757, -0.512854, 0.224789, -0.380761, -0.039576, -0.291151, 0.537344, -0.642919, -0.15022, -0.082894, 0.043335, -0.334927, 0.197975, -0.421412, 0.58494, -0.659452, -0.709136, -0.113415, -0.01745, 0.147153, 0.146155, 0.145876, 0.131368, 0.128841, 0.1299, 0.159327, 0.1452, 0.094928, 0.118038, 0.095463, 0.068843, 0.139515, 0.128746, 0.137624, 0.394534, 0.372397, 0.105395, 0.09945]"
O=C1OC2(O)C(=C1C)CC1(C)C3(OC3CCC1C)C2,"[-0.603551, 0.6002, -0.413491, 0.495892, -0.622188, 0.002929, -0.044037, -0.337144, -0.199353, 0.091506, -0.376946, 0.207021, -0.385435, 0.082244, -0.171586, -0.155144, 0.030408, -0.36006, -0.352319, 0.466787, 0.132506, 0.133153, 0.130559, 0.110955, 0.109516, 0.118908, 0.115627, 0.11638, 0.085099, 0.089292, 0.092796, 0.074216, 0.082794, 0.051428, 0.110302, 0.103499, 0.110276, 0.132881, 0.144079]"
Cc1ccc(S(=O)(=O)n2nc(C)c3c2CC2C3C2(C)C)cc1,"[-0.386131, 0.201422, -0.147682, -0.062069, -0.143263, 1.142912, -0.569936, -0.569936, -0.090347, -0.4627, 0.243709, -0.381556, -0.10643, 0.131063, -0.186416, -0.099597, -0.127985, 0.191753, -0.375935, -0.375935, -0.062069, -0.147682, 0.129879, 0.129879, 0.129879, 0.132234, 0.127059, 0.133878, 0.133878, 0.133878, 0.108899, 0.108899, 0.096697, 0.10221, 0.109708, 0.109708, 0.109708, 0.109708, 0.109708, 0.109708, 0.127059, 0.132234]"
Nc1cc(I)cnc1Br,"[-0.650187, 0.254513, -0.197941, 0.033226, -0.092141, 0.019964, -0.367515, 0.128675, -0.128091, 0.351395, 0.376065, 0.165335, 0.106701]"
Cc1nn(C(=O)c2ccnn2C)c(C)c1Br,"[-0.390388, 0.266123, -0.423046, 0.006882, 0.502042, -0.532042, -0.05126, -0.205623, -0.002422, -0.350215, 0.239242, -0.265178, 0.192236, -0.39923, -0.138091, -0.048036, 0.141995, 0.141995, 0.141995, 0.178549, 0.144462, 0.139146, 0.139146, 0.139146, 0.14419, 0.14419, 0.14419]"
FC(F)(F)/C=C1/C2([NH3+])c3c([nH]c(=O)cc3)CC1C=C(C)C2,"[-0.265109, 0.825369, -0.261895, -0.261388, -0.415238, 0.087422, 0.253428, -0.494746, -0.159159, 0.261066, -0.337647, 0.575093, -0.738259, -0.285466, -0.026608, -0.233594, 0.012242, -0.235521, 0.15655, -0.374794, -0.266534, 0.20107, 0.397498, 0.40568, 0.402541, 0.375355, 0.153302, 0.147598, 0.124586, 0.136008, 0.090801, 0.125414, 0.120469, 0.123454, 0.121449, 0.127876, 0.131686]"
COC(C(=O)Nc1ccc(-n2ccnc2)c(Cl)c1)c1ccccc1,"[-0.134347, -0.294841, 0.016371, 0.543094, -0.584581, -0.398822, 0.274115, -0.183413, -0.135908, 0.081831, -0.004651, -0.114136, -0.033316, -0.529952, 0.112458, 0.100108, -0.099994, -0.257559, 0.027271, -0.137655, -0.090535, -0.098044, -0.090535, -0.137655, 0.099125, 0.099125, 0.099125, 0.109225, 0.325213, 0.129877, 0.147972, 0.152873, 0.129942, 0.145402, 0.173804, 0.116561, 0.108551, 0.10879, 0.108551, 0.116561]"
C[NH+]1CC[NH+](Cc2noc(C(Cc3ccccc3)[NH+](C)C)n2)CC1,"[-0.251251, 0.039493, -0.07654, -0.080263, 0.011283, -0.139636, 0.342583, -0.261049, -0.062557, 0.357913, 0.01558, -0.240191, 0.10068, -0.16092, -0.088566, -0.10658, -0.088566, -0.16092, 0.108206, -0.256801, -0.256801, -0.475115, -0.080263, -0.07654, 0.146704, 0.146704, 0.146704, 0.347146, 0.149584, 0.149584, 0.148686, 0.148686, 0.340826, 0.183807, 0.183807, 0.151567, 0.130065, 0.130065, 0.123577, 0.108229, 0.108348, 0.108229, 0.123577, 0.328664, 0.14762, 0.14762, 0.14762, 0.14762, 0.14762, 0.14762, 0.148686, 0.148686, 0.149584, 0.149584]"
CC(=O)Nc1cc(C)sc1C(=O)c1ccccc1,"[-0.497579, 0.68998, -0.678116, -0.393597, 0.277864, -0.299775, 0.162533, -0.37038, 0.034203, -0.250585, 0.430882, -0.55186, -0.027322, -0.119497, -0.093029, -0.086874, -0.093715, -0.117061, 0.176507, 0.156662, 0.181981, 0.315212, 0.160678, 0.139237, 0.143571, 0.140407, 0.112347, 0.114911, 0.111705, 0.114827, 0.115884]"
Cc1oc2c(c1-c1nc(C3CCOC3)no1)C(=O)CCC2,"[-0.426812, 0.324843, -0.181426, 0.275856, -0.206358, -0.175029, 0.428394, -0.532011, 0.343379, -0.044181, -0.178578, 0.080051, -0.362516, 0.052399, -0.348682, -0.07177, 0.515246, -0.58433, -0.266996, -0.096111, -0.220968, 0.154061, 0.154061, 0.154061, 0.101663, 0.098887, 0.098887, 0.058415, 0.058415, 0.064897, 0.064897, 0.121171, 0.121171, 0.087865, 0.087865, 0.124642, 0.124642]"
[O-]C(=O)c1cc([NH+]=C(N)N)c(NC(=O)C)c(CCO)c1,"[-0.820474, 0.695644, -0.819583, -0.048776, -0.176433, 0.142944, -0.444276, 0.690632, -0.704133, -0.71109, 0.114233, -0.424957, 0.665642, -0.664881, -0.492096, 0.049203, -0.207632, 0.142032, -0.647855, -0.143906, 0.127147, 0.381684, 0.386674, 0.413194, 0.421113, 0.407669, 0.343546, 0.151619, 0.159384, 0.166985, 0.101239, 0.089068, 0.059829, 0.049776, 0.438048, 0.108786]"
Cc1ncc(-c2noc(C3CCCC3[NH3+])n2)s1,"[-0.407912, 0.297344, -0.439378, 0.055144, -0.098671, 0.334444, -0.327332, -0.065863, 0.410908, -0.139571, -0.145199, -0.122601, -0.202959, 0.194358, -0.484047, -0.508966, 0.050947, 0.155036, 0.155036, 0.155036, 0.136504, 0.150614, 0.090443, 0.090443, 0.077995, 0.077995, 0.102034, 0.102034, 0.088742, 0.405814, 0.405814, 0.405814]"
COc1ccc(-c2cn3c(O)c(C)nc3cn2)cc1,"[-0.130078, -0.248581, 0.266038, -0.227542, -0.10255, -0.00551, 0.151834, -0.086193, -0.014575, 0.240577, -0.510433, 0.150618, -0.367981, -0.585643, 0.228839, 0.032766, -0.411754, -0.10255, -0.227542, 0.106428, 0.106428, 0.106428, 0.13219, 0.112764, 0.145547, 0.4718, 0.132683, 0.132683, 0.132683, 0.12567, 0.112764, 0.13219]"
CCOC(=O)C1CC(OC)(OC)CN1C(=O)OCC,"[-0.364366, 0.121685, -0.289725, 0.591136, -0.590784, 0.011412, -0.289892, 0.449284, -0.348524, -0.122937, -0.348524, -0.122937, -0.144016, -0.222726, 0.691024, -0.687393, -0.302636, 0.134079, -0.364964, 0.119035, 0.119035, 0.119035, 0.074024, 0.074024, 0.113534, 0.13366, 0.13366, 0.101433, 0.101433, 0.101433, 0.101433, 0.101433, 0.101433, 0.105995, 0.105995, 0.068104, 0.068104, 0.119332, 0.119332, 0.119332]"
CCOC(=O)c1c(Cl)c2cccc(C)c2[nH]c1=O,"[-0.367798, 0.131116, -0.289896, 0.635763, -0.59301, -0.29594, 0.168818, -0.038924, -0.060394, -0.115324, -0.102884, -0.119237, 0.067369, -0.374997, 0.176613, -0.351203, 0.577321, -0.674588, 0.121046, 0.125411, 0.119452, 0.077945, 0.074347, 0.112769, 0.120694, 0.124293, 0.130142, 0.131194, 0.13161, 0.35829]"
COc1ccc(Br)c(C(=O)[O-])c1OC,"[-0.128595, -0.24187, 0.158456, -0.184176, -0.127005, 0.07666, -0.127474, -0.180996, 0.718385, -0.811406, -0.792678, 0.125905, -0.250251, -0.127267, 0.10204, 0.10204, 0.10204, 0.139984, 0.133328, 0.104293, 0.104293, 0.104293]"
Cc1csc(-n2nc(C)c(C(=O)[O-])c2C(F)(F)F)n1,"[-0.387741, 0.312013, -0.28934, 0.10228, 0.211555, 0.129721, -0.384574, 0.288585, -0.385849, -0.179254, 0.70842, -0.8047, -0.79451, -0.090603, 0.768941, -0.244382, -0.244382, -0.244382, -0.486507, 0.132973, 0.132973, 0.132973, 0.196687, 0.139702, 0.139702, 0.139702]"
F/C=C1/[C@H](O)[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)C1,"[-0.130082, 0.03342, -0.067205, 0.172778, -0.634628, 0.154508, -0.633343, 0.074614, -0.079357, 0.277816, -0.543334, 0.288598, -0.589516, 0.452955, -0.63547, -0.042728, -0.480932, 0.138476, -0.20153, 0.106269, 0.061728, 0.43891, 0.075775, 0.446232, 0.084424, 0.086531, 0.387601, 0.387601, 0.152704, 0.108592, 0.108592]"
COCC(=O)NC1CC[NH+](CC(C)(C)C)CC1C(=O)N(C)C,"[-0.132618, -0.285222, -0.094329, 0.548899, -0.664214, -0.430642, 0.167133, -0.207201, -0.042499, -0.002536, -0.119704, 0.249706, -0.384837, -0.402297, -0.404282, -0.049472, -0.187294, 0.49875, -0.679402, -0.042044, -0.225038, -0.237833, 0.11104, 0.095503, 0.088425, 0.112289, 0.115552, 0.351501, 0.066023, 0.108982, 0.128823, 0.131961, 0.12007, 0.309344, 0.120017, 0.11672, 0.118236, 0.113831, 0.114383, 0.117466, 0.119322, 0.115691, 0.117074, 0.122824, 0.12577, 0.134209, 0.11653, 0.133658, 0.114801, 0.112557, 0.115792, 0.130256, 0.102502, 0.125823]"
O=C1NC2(CCCC2)OC1C(Cl)(Cl)Cl,"[-0.653924, 0.559049, -0.47017, 0.465853, -0.236458, -0.102338, -0.102338, -0.236458, -0.359404, -0.021627, 0.276593, -0.109198, -0.109198, -0.109198, 0.398486, 0.098873, 0.098873, 0.065902, 0.065902, 0.065902, 0.065902, 0.098873, 0.098873, 0.151232]"
Cc1c(Cl)c(Cl)c2c(c1Cl)NC(=O)CO2,"[-0.36485, 0.057895, 0.033298, -0.081838, -0.010768, -0.077318, 0.122994, 0.077769, 0.008367, -0.065329, -0.374809, 0.593266, -0.6443, -0.088021, -0.207791, 0.127755, 0.127755, 0.127755, 0.358752, 0.139709, 0.139709]"
O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O,"[-0.771314, 1.316393, -0.771314, -0.752977, -0.217224, -0.180601, 0.318783, -0.561923, -0.180601, -0.217224, 1.316393, -0.771314, -0.771314, -0.752977, 0.330233, -0.537138, 0.158004, 0.465312, 0.158004, 0.422802]"
O=C([O-])c1c(Cl)nc(Br)n1-c1ccccc1,"[-0.786128, 0.700759, -0.790111, -0.087062, 0.185804, -0.076706, -0.538278, 0.283263, -0.036667, -0.054785, 0.160716, -0.168303, -0.071871, -0.094221, -0.071871, -0.168303, 0.134412, 0.115329, 0.11428, 0.115329, 0.134412]"
O=C(OC)[C@@]1(O)[C](c2ccccc2)[N][C@]2(C)[C@@H]1CCC2,"[-0.586024, 0.548689, -0.231318, -0.126664, 0.123153, -0.550701, 0.210346, 0.015184, -0.117582, -0.087212, -0.094309, -0.087212, -0.117582, -0.481272, 0.284387, -0.395221, -0.123135, -0.146889, -0.116851, -0.207424, 0.115308, 0.115308, 0.115308, 0.432242, 0.109204, 0.111047, 0.110863, 0.111047, 0.109204, 0.120847, 0.120847, 0.120847, 0.093596, 0.084181, 0.084181, 0.077133, 0.077133, 0.089671, 0.089671]"
N#Cc1/c(=N\[H])n2c(nc1)c1c(nc2)n(-c2ccccc2)nc1C,"[-0.5255, 0.34293, -0.174934, 0.423207, -0.765614, 0.360729, -0.110369, 0.388541, -0.439701, 0.141358, -0.236784, 0.274431, -0.367208, 0.248459, 0.088494, 0.157788, -0.173968, -0.077868, -0.106603, -0.077868, -0.173968, -0.352133, 0.293826, -0.398827, 0.140127, 0.122899, 0.114195, 0.117083, 0.111373, 0.117083, 0.114195, 0.141543, 0.141543, 0.141543]"
CC[NH+](CC)CCN1C(=O)C([NH2+]C)(c2ccccc2)c2ccccc21,"[-0.360262, 0.004074, -0.014719, 0.004074, -0.360262, -0.081838, -0.057918, -0.121901, 0.445904, -0.525182, 0.064358, -0.18232, -0.203368, 0.01819, -0.128409, -0.085015, -0.084004, -0.085015, -0.128409, -0.087483, -0.1035, -0.11724, -0.066075, -0.183487, 0.145433, 0.126516, 0.126516, 0.126516, 0.112285, 0.112285, 0.330201, 0.112285, 0.112285, 0.126516, 0.126516, 0.126516, 0.125185, 0.125185, 0.123507, 0.123507, 0.371537, 0.371537, 0.143689, 0.143689, 0.143689, 0.115882, 0.114264, 0.113059, 0.114264, 0.115882, 0.138053, 0.11545, 0.119135, 0.138421]"
Cc1cc(C(=O)C(C#N)c2nnc3n2CCCCC3)c(C)s1,"[-0.363022, 0.10463, -0.236785, -0.142008, 0.509961, -0.47133, -0.211782, 0.363918, -0.487908, 0.241789, -0.355414, -0.404674, 0.306219, -0.085732, -0.021784, -0.142311, -0.134537, -0.111187, -0.205989, 0.091698, -0.366659, 0.012243, 0.13263, 0.13263, 0.13263, 0.164322, 0.215174, 0.097778, 0.097778, 0.091309, 0.091309, 0.076786, 0.076786, 0.076522, 0.076522, 0.120316, 0.120316, 0.135954, 0.135954, 0.135954]"
O=C1CCCCC1C(Sc1ccccc1)C(=O)[O-],"[-0.570717, 0.521232, -0.269353, -0.114226, -0.117287, -0.142999, -0.104959, -0.121721, -0.17981, 0.070609, -0.13276, -0.09149, -0.101875, -0.09149, -0.13276, 0.697958, -0.797307, -0.826911, 0.12882, 0.12882, 0.074746, 0.074746, 0.070567, 0.070567, 0.079524, 0.079524, 0.11312, 0.129047, 0.112912, 0.111007, 0.108543, 0.111007, 0.112912]"
CC(C)(C)c1cn(C2CCC(C(=O)[O-])CC2)cn1,"[-0.379333, 0.226462, -0.379333, -0.379333, 0.131106, -0.190477, 0.01068, 0.128629, -0.188332, -0.129363, -0.115828, 0.710348, -0.827183, -0.86284, -0.129363, -0.188332, 0.071285, -0.564737, 0.107153, 0.107153, 0.107153, 0.107153, 0.107153, 0.107153, 0.107153, 0.107153, 0.107153, 0.147084, 0.074512, 0.087764, 0.087764, 0.077495, 0.077495, 0.084147, 0.077495, 0.077495, 0.087764, 0.087764, 0.124788]"
O=S(=O)(c1ccc(Br)s1)C(F)F,"[-0.578299, 0.997405, -0.578299, -0.219853, -0.040273, -0.158673, 0.034339, -0.008272, 0.151963, 0.251138, -0.173726, -0.173726, 0.174343, 0.179234, 0.142698]"
[O-][N+](=O)c1c(Cn2nnc3c2cccc3)c2nn(C)nc2cc1,"[-0.40931, 0.588928, -0.397428, 0.013931, 0.032778, -0.085899, 0.104091, -0.145795, -0.341346, 0.122588, 0.071784, -0.158096, -0.078996, -0.104064, -0.140121, 0.07583, -0.347768, 0.402436, -0.291951, -0.3843, 0.155931, -0.11671, -0.121045, 0.131405, 0.131405, 0.140383, 0.117837, 0.11601, 0.133934, 0.160856, 0.160856, 0.160856, 0.15301, 0.14798]"
O=S(=O)(c1ccccc1)n1cnc2c(Cl)ncnc12,"[-0.54076, 1.149162, -0.54076, -0.135837, -0.063464, -0.08587, -0.039301, -0.08587, -0.063464, -0.265386, 0.220761, -0.434503, 0.021923, 0.285636, -0.076735, -0.461624, 0.283407, -0.411122, 0.312089, 0.13303, 0.132042, 0.125755, 0.132042, 0.13303, 0.164485, 0.111331]"
O=c1c2ccccc2c2ccccc2c(=O)n1-n1cnnc1,"[-0.508548, 0.522564, -0.099101, -0.095143, -0.088423, -0.064011, -0.12609, 0.048242, 0.048242, -0.12609, -0.064011, -0.088423, -0.095143, -0.099101, 0.522564, -0.508548, -0.178727, 0.096433, 0.093564, -0.33948, -0.33948, 0.093564, 0.130834, 0.125784, 0.121098, 0.125271, 0.125271, 0.121098, 0.125784, 0.130834, 0.194586, 0.194586]"
Cc1nc(I)c(I)n1C,"[-0.428228, 0.380507, -0.558964, 0.07296, -0.053697, -0.022935, -0.009544, -0.002912, -0.220891, 0.150167, 0.150167, 0.150167, 0.131067, 0.131067, 0.131067]"
CN(C)C(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,"[-0.224302, -0.042795, -0.224302, 0.456177, -0.60857, 0.039699, -0.116325, -0.17156, 0.275498, -0.167893, 0.642189, -0.656761, -0.06842, -0.076206, -0.147412, 0.171315, -0.134135, -0.147412, -0.076206, 0.119809, 0.119809, 0.119809, 0.119809, 0.119809, 0.119809, 0.12645, 0.152832, 0.152832, 0.12645]"
O=C1O[C@@H]2C3=C[C@@H]4OO[C@]3(C(C)(C)C4=O)CC[C@H]2C1=C,"[-0.603933, 0.601927, -0.306838, 0.153261, -0.029319, -0.196257, 0.059261, -0.191205, -0.201614, 0.187111, 0.043329, -0.369292, -0.368676, 0.423439, -0.504006, -0.193301, -0.129773, -0.062636, -0.036834, -0.23999, 0.101635, 0.15467, 0.141013, 0.127188, 0.117025, 0.124794, 0.127908, 0.117028, 0.127119, 0.116938, 0.110042, 0.088502, 0.092601, 0.102087, 0.162454, 0.154341]"
COc1ccc2nnc(CCC(=O)n3ccnc3)n2n1,"[-0.13782, -0.229335, 0.398857, -0.216802, -0.0728, 0.239133, -0.408127, -0.337586, 0.261718, -0.18134, -0.274979, 0.594869, -0.531058, -0.091466, -0.100194, -0.017164, -0.478659, 0.143404, 0.112413, -0.385162, 0.120424, 0.120629, 0.124253, 0.177002, 0.179656, 0.119115, 0.119649, 0.15421, 0.154507, 0.163384, 0.13403, 0.145237]"
CS(=O)(=O)Nc1ncc(OC2CC2)cc1C(F)(F)F,"[-0.570286, 1.355151, -0.667965, -0.667965, -0.565135, 0.40116, -0.386252, 0.011104, 0.19969, -0.27675, 0.160553, -0.268904, -0.268904, -0.133569, -0.264504, 0.779263, -0.250416, -0.250416, -0.250416, 0.224626, 0.224626, 0.224626, 0.370435, 0.114768, 0.077652, 0.129084, 0.129084, 0.129084, 0.129084, 0.161491]"
Cc1cc(C([NH3+])C(F)(F)F)cc(C)c1I,"[-0.373636, 0.146926, -0.194758, 0.054034, -0.049404, -0.439346, 0.732979, -0.237721, -0.239551, -0.249365, -0.211845, 0.152525, -0.371985, -0.063214, -0.077973, 0.12427, 0.12427, 0.12427, 0.136193, 0.181906, 0.407474, 0.407474, 0.407474, 0.136193, 0.12427, 0.12427, 0.12427]"
COC(=O)C(C)([NH2+]CC(F)(F)F)c1cccc(O)c1,"[-0.134849, -0.212888, 0.542476, -0.525045, 0.142252, -0.428304, -0.2165, -0.244402, 0.776272, -0.247745, -0.248186, -0.24079, 0.027326, -0.184376, -0.048657, -0.245266, 0.349619, -0.563906, -0.253301, 0.120262, 0.118463, 0.128854, 0.169604, 0.158383, 0.152887, 0.369963, 0.346965, 0.189284, 0.203302, 0.118695, 0.116959, 0.149014, 0.467961, 0.145673]"
CCC(O)(CC1CCC[NH2+]C1)c1ccc(Cl)cc1,"[-0.32376, -0.181125, 0.309869, -0.614207, -0.24184, 0.012579, -0.16619, -0.157978, 0.0017, -0.192784, -0.039446, 0.004606, -0.107052, -0.165241, 0.151669, -0.161458, -0.165241, -0.107052, 0.106294, 0.106294, 0.106294, 0.088642, 0.088642, 0.414436, 0.093268, 0.093268, 0.055857, 0.083589, 0.083589, 0.091443, 0.091443, 0.096522, 0.096522, 0.370975, 0.370975, 0.104699, 0.104699, 0.115395, 0.132355, 0.132355, 0.115395]"
O=S(=O)(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1,"[-0.647024, 1.140514, -0.647024, -0.430375, 0.31998, -0.608619, 0.006377, -0.130882, -0.095522, -0.106759, -0.095522, -0.130882, 0.006377, -0.130882, -0.095522, -0.106759, -0.095522, -0.130882, -0.123858, -0.075772, -0.086943, -0.06102, -0.086943, -0.075772, 0.183033, 0.183033, 0.402759, 0.111322, 0.10786, 0.105564, 0.10786, 0.111322, 0.111322, 0.10786, 0.105564, 0.10786, 0.111322, 0.129142, 0.125777, 0.122712, 0.125777, 0.129142]"
OC1CCCCC1n1cc(C2=CC[NH+](CCn3cncn3)CC2)cn1,"[-0.642748, 0.218824, -0.18165, -0.124207, -0.116077, -0.169759, 0.013933, 0.158069, -0.119074, -0.061118, 0.067113, -0.206977, -0.026877, -0.003694, -0.068325, -0.098158, 0.171155, 0.112152, -0.5226, 0.171887, -0.406145, -0.032302, -0.181136, -0.0494, -0.397897, 0.413486, 0.033518, 0.085381, 0.085381, 0.07476, 0.07476, 0.074272, 0.074272, 0.082345, 0.082345, 0.091926, 0.158213, 0.134424, 0.129313, 0.129313, 0.33678, 0.122804, 0.122804, 0.135597, 0.135597, 0.173108, 0.144522, 0.121476, 0.121476, 0.111756, 0.111756, 0.133624]"
O=C1CCC(COC(=O)C2CC2(Cl)Cl)N1,"[-0.738436, 0.618547, -0.270337, -0.16686, 0.143619, -0.000303, -0.273731, 0.653207, -0.59444, -0.239537, -0.288775, 0.25932, -0.137845, -0.128735, -0.435514, 0.129172, 0.129172, 0.097693, 0.097693, 0.056485, 0.093796, 0.093796, 0.18933, 0.166197, 0.166197, 0.380289]"
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cnc(N)nc1C,"[-0.361761, -0.0197, -0.185497, 0.147191, -0.176075, -0.091843, -0.19001, 0.088884, 0.049048, -0.15162, -0.084707, -0.110957, -0.091316, -0.145443, -0.225317, 0.525339, -0.629982, -0.259963, 0.162676, -0.546769, 0.621865, -0.675291, -0.583653, 0.380052, -0.414123, 0.133297, 0.141264, 0.09167, 0.094503, 0.097919, 0.053372, 0.10184, 0.098989, 0.104414, 0.122742, 0.090047, 0.10561, 0.104056, 0.104274, 0.104918, 0.114868, 0.104456, 0.388424, 0.391846, 0.138127, 0.136593, 0.145745]"
CC(C)COC(=O)N(c1ccc(C[NH3+])cc1)C(C)C,"[-0.363204, 0.094734, -0.363204, 0.034579, -0.279452, 0.692155, -0.695157, -0.253259, 0.187807, -0.180562, -0.131735, 0.041354, 0.001893, -0.453052, -0.131735, -0.180562, 0.233958, -0.396732, -0.396732, 0.10626, 0.10626, 0.10626, 0.058475, 0.10626, 0.10626, 0.10626, 0.075202, 0.075202, 0.132806, 0.124155, 0.108464, 0.108464, 0.400468, 0.400468, 0.400468, 0.124155, 0.132806, 0.060904, 0.116552, 0.116552, 0.116552, 0.116552, 0.116552, 0.116552]"
COc1c[nH]cc(N(C)C(=O)OC(C)(C)C)c1=O,"[-0.132875, -0.217042, 0.075608, -0.079905, -0.161098, 0.005643, -0.025324, -0.19445, -0.208122, 0.699462, -0.677779, -0.344345, 0.455108, -0.432956, -0.432956, -0.432956, 0.285018, -0.656523, 0.110575, 0.110575, 0.110575, 0.150756, 0.373623, 0.151502, 0.110151, 0.110151, 0.110151, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381, 0.126381]"
CC1(C)OCC2(CO1)CN(S(=O)(=O)C1CC1)C2,"[-0.475759, 0.546895, -0.475435, -0.381853, 0.024649, 0.062314, 0.025192, -0.386206, -0.072324, -0.328593, 1.154234, -0.646626, -0.652786, -0.218397, -0.196366, -0.181172, -0.063697, 0.139843, 0.137114, 0.132799, 0.132345, 0.140671, 0.137447, 0.065905, 0.091989, 0.094812, 0.068209, 0.105328, 0.099579, 0.170692, 0.14251, 0.134327, 0.131952, 0.140707, 0.099112, 0.100589]"
Cc1ccccc1-n1ncc(C(C)(C)O)c1C(F)(F)F,"[-0.372513, 0.1074, -0.149466, -0.083374, -0.09336, -0.153925, 0.051283, 0.155881, -0.367019, -0.034101, -0.054211, 0.425916, -0.436438, -0.436438, -0.613152, -0.140593, 0.774479, -0.254338, -0.254338, -0.254338, 0.126142, 0.126142, 0.126142, 0.117214, 0.112866, 0.115638, 0.133834, 0.146835, 0.125892, 0.125892, 0.125892, 0.125892, 0.125892, 0.125892, 0.42248]"
O=c1[nH]oc(NS(=O)(=O)c2ccccc2)c1C1CCCCC1,"[-0.662765, 0.515641, -0.329469, -0.150749, 0.402879, -0.54401, 1.226022, -0.605469, -0.605469, -0.136483, -0.065222, -0.08535, -0.039438, -0.08535, -0.065222, -0.311596, 0.062231, -0.155266, -0.12194, -0.125125, -0.12194, -0.155266, 0.36615, 0.383439, 0.139302, 0.130285, 0.121955, 0.130285, 0.139302, 0.070604, 0.071288, 0.071288, 0.065604, 0.065604, 0.065233, 0.065233, 0.065604, 0.065604, 0.071288, 0.071288]"
CSc1nc(C(C)C)c(C#N)c(=O)n1C(C)C,"[-0.353406, 0.034531, 0.310915, -0.426059, 0.298515, 0.056535, -0.35025, -0.35025, -0.263065, 0.357486, -0.534156, 0.526847, -0.613717, -0.160798, 0.225331, -0.399141, -0.399141, 0.157515, 0.157515, 0.157515, 0.070483, 0.113236, 0.113236, 0.113236, 0.113236, 0.113236, 0.113236, 0.077048, 0.123388, 0.123388, 0.123388, 0.123388, 0.123388, 0.123388]"
COCC(C)C(=O)Nc1c(F)cccc1NC1CC1,"[-0.132481, -0.301074, 0.053749, -0.093968, -0.334906, 0.584212, -0.696934, -0.405862, -0.024512, 0.235115, -0.150439, -0.292692, -0.040852, -0.24333, 0.195958, -0.374507, 0.138694, -0.262066, -0.262066, 0.093646, 0.093646, 0.093646, 0.058987, 0.058987, 0.082326, 0.11287, 0.11287, 0.11287, 0.36764, 0.141888, 0.112194, 0.114999, 0.301367, 0.069599, 0.120108, 0.120108, 0.120108, 0.120108]"
COc1ccc(S(=O)(=O)c2nonc2N)cc1OC,"[-0.140496, -0.174206, 0.190602, -0.20725, -0.066319, -0.134421, 1.08386, -0.614096, -0.587943, -0.111993, -0.162679, 0.085505, -0.383972, 0.391311, -0.638475, -0.182443, 0.15583, -0.233363, -0.131765, 0.120716, 0.112478, 0.112068, 0.155766, 0.138416, 0.364282, 0.398907, 0.151926, 0.107521, 0.094005, 0.10623]"
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C(N)=O)=C(N)O2,"[-0.374457, 0.245096, -0.475148, 0.064201, 0.159483, -0.184724, -0.077072, -0.112896, -0.074814, -0.173977, 0.248651, -0.210374, 8.5e-05, 0.183133, -0.24916, -0.210271, 0.010183, -0.177875, -0.382602, 0.61971, -0.69561, -0.740462, 0.479679, -0.640626, -0.222034, 0.131683, 0.131683, 0.131683, 0.125095, 0.113607, 0.109606, 0.113607, 0.125095, 0.106099, 0.157581, 0.145971, 0.124969, 0.364465, 0.364465, 0.373136, 0.373136]"
Cn1ncn2cc(S(=O)(=O)NCc3ccccc3)cc2c1=O,"[-0.242942, 0.088613, -0.297579, 0.108796, 0.063147, -0.019546, -0.185163, 1.243965, -0.654332, -0.654332, -0.547872, 0.001795, 0.076161, -0.151947, -0.093951, -0.107853, -0.093951, -0.151947, -0.159725, -0.007742, 0.434979, -0.624446, 0.130214, 0.130214, 0.130214, 0.172417, 0.172734, 0.350589, 0.077377, 0.077377, 0.120054, 0.106767, 0.108374, 0.106767, 0.120054, 0.172722]"
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,"[-0.360565, 0.119891, -0.23229, 0.314945, -0.43528, 0.007902, 0.008284, -0.414282, 0.213103, -0.14392, -0.027591, -0.200032, 0.118978, -0.11494, -0.234187, 0.478324, -0.665516, -0.01844, -0.25068, 0.009817, -0.415307, 0.220301, -0.259383, -0.075098, 0.117616, 0.117616, 0.117616, 0.063805, 0.063805, 0.102696, 0.101991, 0.072518, 0.072518, 0.105882, 0.105882, 0.076614, 0.122913, 0.122913, 0.122913, 0.169247, 0.135013, 0.133819, 0.133819, 0.133819, 0.081475, 0.081475]"
NC(=O)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F,"[-0.666914, 0.625307, -0.682908, -0.14694, 0.305686, -0.141244, -0.18956, -0.074281, 0.760461, -0.24887, -0.24887, -0.24887, -0.105332, -0.098571, 0.767766, -0.246513, -0.246513, -0.246513, 0.39453, 0.39453, 0.184756, 0.158862]"
Cn1nc(C(=O)N2CCOCC2)c(Br)c1C(F)(F)F,"[-0.276469, 0.258463, -0.266872, 0.003126, 0.491775, -0.664308, -0.134361, -0.062451, 0.052665, -0.357586, 0.04425, -0.065608, 0.001191, -0.02669, -0.173218, 0.778609, -0.242878, -0.250304, -0.24443, 0.148655, 0.148655, 0.148655, 0.096328, 0.096328, 0.075954, 0.075954, 0.075954, 0.075954, 0.096328, 0.096328]"
Cc1cc2c(=O)c(C(=O)[O-])cn(OC(C)C)c2s1,"[-0.363556, 0.114688, -0.205092, -0.115059, 0.411739, -0.678138, -0.242122, 0.736038, -0.819122, -0.818196, -0.01714, 0.155735, -0.222791, 0.273459, -0.407863, -0.407863, 0.052251, 0.025779, 0.135839, 0.135839, 0.135839, 0.143469, 0.16592, 0.066979, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895, 0.123895]"
O=C([O-])C1C[NH+](Cc2ccco2)CC2CN(C(=O)C3CC3)CC[NH+]2C1,"[-0.806779, 0.722589, -0.798004, -0.169111, -0.063829, 0.001437, -0.137458, 0.171892, -0.223108, -0.205582, 0.031482, -0.169556, -0.110811, 0.077421, -0.077958, -0.147979, 0.528635, -0.679709, -0.153794, -0.209065, -0.209065, -0.061146, -0.058634, -0.045279, -0.062653, 0.150065, 0.130487, 0.130487, 0.341527, 0.160801, 0.160801, 0.166261, 0.150633, 0.131499, 0.142577, 0.142577, 0.126274, 0.114114, 0.114114, 0.126564, 0.120226, 0.120226, 0.120226, 0.120226, 0.110266, 0.110266, 0.138782, 0.138782, 0.338852, 0.124716, 0.124716]"
CCOC(=O)C(C)(CC(C)C)[NH+]1CCC[NH2+]CC1,"[-0.360083, 0.111194, -0.241667, 0.547825, -0.542232, 0.14394, -0.426632, -0.251442, 0.132155, -0.365246, -0.365246, -0.063811, -0.053104, -0.181429, -0.015635, -0.212729, -0.041962, -0.076506, 0.121105, 0.121105, 0.121105, 0.08058, 0.08058, 0.148492, 0.148492, 0.148492, 0.120288, 0.120288, 0.038611, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.105983, 0.328442, 0.127121, 0.127121, 0.126992, 0.126992, 0.112472, 0.112472, 0.383196, 0.383196, 0.135933, 0.135933, 0.138852, 0.138852]"
CCOC(=O)c1cnn(C(=O)OC(C)(C)C)c1C(F)(F)F,"[-0.366093, 0.122076, -0.276705, 0.61714, -0.591237, -0.144726, 0.044411, -0.283074, 0.030228, 0.690191, -0.538551, -0.342095, 0.466678, -0.438651, -0.438651, -0.438651, -0.037758, 0.752815, -0.23667, -0.23667, -0.23667, 0.119906, 0.119906, 0.119906, 0.074346, 0.074346, 0.164392, 0.134429, 0.134429, 0.134429, 0.134429, 0.134429, 0.134429, 0.134429, 0.134429, 0.134429]"
CCOC(=O)c1ncc(-c2ccc(OC)c(OC)c2)nc1C#N,"[-0.364367, 0.124421, -0.281214, 0.5723, -0.562301, 0.034956, -0.279846, 0.057598, 0.229815, -0.00076, -0.116549, -0.214541, 0.164314, -0.178913, -0.137585, 0.159664, -0.224841, -0.12829, -0.237886, -0.339012, 0.173136, 0.293873, -0.435397, 0.121146, 0.121146, 0.121146, 0.079104, 0.079104, 0.141836, 0.117282, 0.141589, 0.104191, 0.104191, 0.104191, 0.104191, 0.104191, 0.104191, 0.143929]"
CC(C)(C)CC1C[NH2+]CC(C)(C)N1C(=O)OC(C)(C)C,"[-0.38931, 0.271411, -0.38931, -0.38931, -0.251891, 0.130428, -0.058663, -0.186316, -0.085317, 0.313969, -0.422096, -0.422096, -0.34987, 0.710583, -0.642249, -0.35094, 0.452276, -0.429533, -0.429533, -0.429533, 0.108444, 0.108444, 0.108444, 0.108444, 0.108444, 0.108444, 0.108444, 0.108444, 0.108444, 0.090094, 0.090094, 0.05388, 0.123646, 0.123646, 0.374775, 0.374775, 0.127188, 0.127188, 0.12657, 0.12657, 0.12657, 0.12657, 0.12657, 0.12657, 0.125177, 0.125177, 0.125177, 0.125177, 0.125177, 0.125177, 0.125177, 0.125177, 0.125177]"
CCC(c1ccnn1C)N1Cc2ncccc2C1=O,"[-0.326891, -0.121768, 0.082656, 0.065159, -0.27571, 0.003155, -0.45354, 0.194693, -0.26078, -0.177165, -0.125427, 0.253884, -0.435536, 0.12355, -0.149278, -0.018475, -0.144889, 0.497769, -0.618097, 0.105078, 0.105078, 0.105078, 0.084124, 0.084124, 0.092148, 0.151116, 0.130611, 0.132546, 0.132546, 0.132546, 0.129509, 0.129509, 0.100878, 0.137777, 0.134023]"
CCOC(=O)C1=Nn2c(nc(C)cc2=O)SC1,"[-0.36346, 0.121369, -0.262566, 0.575585, -0.557999, 0.159415, -0.257558, 0.00231, 0.286665, -0.500302, 0.401601, -0.413467, -0.396968, 0.548975, -0.638583, 0.015385, -0.23419, 0.120866, 0.120866, 0.120866, 0.081216, 0.081216, 0.145751, 0.145751, 0.145751, 0.175015, 0.188246, 0.188246]"
[O-]C(=O)[C@H]1[NH2+]C[C@H]2[C@]1(CC([O-])=O)O[C@@H]1C=CCCO[C@H]21,"[-0.779626, 0.69882, -0.813403, -0.055719, -0.182423, -0.014182, -0.138904, 0.28659, -0.383738, 0.737236, -0.873867, -0.758137, -0.375464, 0.163655, -0.199846, -0.088795, -0.152459, 0.071401, -0.345142, 0.124796, 0.116048, 0.375318, 0.3405, 0.112931, 0.115567, 0.108969, 0.137322, 0.121285, 0.06647, 0.109353, 0.097694, 0.095878, 0.089531, 0.06944, 0.066361, 0.05654]"
CN(c1cc(Cl)nc(N)n1)C(C1CC1)C1CC1,"[-0.213666, -0.129082, 0.420107, -0.42654, 0.380139, -0.139422, -0.656584, 0.638918, -0.691641, -0.622713, 0.086097, -0.051696, -0.236931, -0.236931, -0.051696, -0.236931, -0.236931, 0.107326, 0.107326, 0.107326, 0.164823, 0.379535, 0.379535, 0.081419, 0.088986, 0.11253, 0.11253, 0.11253, 0.11253, 0.088986, 0.11253, 0.11253, 0.11253, 0.11253]"
COC(=O)c1c(C)cccc1I,"[-0.125283, -0.249366, 0.614831, -0.594153, -0.16398, 0.164031, -0.385499, -0.153553, -0.058076, -0.136195, 0.046532, -0.078811, 0.117067, 0.117067, 0.117067, 0.1317, 0.1317, 0.1317, 0.123104, 0.118447, 0.131668]"
S(C(P([O-])([O-])=O)c1cc(F)c(F)cc1)CC(=O)NO,"[-0.122846, -0.272391, 1.33893, -1.007259, -1.007259, -0.981696, 0.136181, -0.266524, 0.178396, -0.147849, 0.161841, -0.149175, -0.210245, -0.131564, -0.291057, 0.577476, -0.594771, -0.26404, -0.385402, 0.108027, 0.147059, 0.14798, 0.114954, 0.133151, 0.133151, 0.30239, 0.352541]"
CNS(=O)(=O)CC(=O)NC1c2cccc(F)c2CCC1C,"[-0.154, -0.518484, 1.282435, -0.674466, -0.674466, -0.488606, 0.634182, -0.678674, -0.420914, 0.100235, 0.020931, -0.163242, -0.072339, -0.243005, 0.240079, -0.162321, -0.049569, -0.145145, -0.15659, 0.027307, -0.361151, 0.105494, 0.105494, 0.105494, 0.37991, 0.221009, 0.221009, 0.34807, 0.073259, 0.107629, 0.113989, 0.144766, 0.088261, 0.088261, 0.083945, 0.083945, 0.059264, 0.109335, 0.109335, 0.109335]"
[P@]([O-])(=O)(OCC)[C@H]([NH2+][C@H](C([O-])=O)C)c1c(O)cccc1,"[1.229441, -0.874743, -0.882141, -0.441264, 0.150506, -0.359142, -0.159058, -0.204055, 0.047277, 0.639514, -0.735289, -0.726147, -0.368165, -0.033408, 0.292697, -0.499075, -0.251769, -0.072731, -0.139867, -0.107656, 0.056897, 0.056897, 0.107406, 0.107406, 0.107406, 0.117234, 0.306723, 0.306723, 0.08888, 0.12333, 0.12333, 0.12333, 0.414183, 0.133428, 0.109205, 0.106704, 0.105995]"
CS(=O)(=O)N1CCCC1c1nccnc1Cl,"[-0.560481, 1.252583, -0.667743, -0.659775, -0.33597, -0.000176, -0.128041, -0.154119, 0.081116, 0.11727, -0.29513, 0.045232, 0.071916, -0.358819, 0.212859, -0.094677, 0.210152, 0.21711, 0.216043, 0.070266, 0.073153, 0.097086, 0.076539, 0.09757, 0.102399, 0.065457, 0.119074, 0.129106]"
NSc1snc(N)c1C(=O)c1ccccc1,"[-0.6982, 0.083562, -0.054277, 0.187885, -0.554907, 0.456565, -0.671506, -0.195028, 0.458582, -0.519749, -0.054927, -0.101313, -0.08802, -0.075414, -0.08802, -0.101313, 0.346379, 0.346379, 0.371148, 0.371148, 0.117026, 0.115801, 0.11537, 0.115801, 0.117026]"
Cn1c(N)c(C(=O)c2ccc(F)cc2F)c(=O)n(C)c1=O,"[-0.221304, -0.156998, 0.464872, -0.583237, -0.428679, 0.476486, -0.568952, -0.155054, -0.061843, -0.254357, 0.331999, -0.165364, -0.359824, 0.303397, -0.150417, 0.524811, -0.58526, -0.185816, -0.201526, 0.607535, -0.634857, 0.13584, 0.13584, 0.13584, 0.380148, 0.380148, 0.128489, 0.152242, 0.187844, 0.122666, 0.122666, 0.122666]"
Cc1nn(-c2ccccc2)c(OC2CCCC2)c1CO,"[-0.389702, 0.242044, -0.471286, 0.046587, 0.151918, -0.170781, -0.078466, -0.108825, -0.078466, -0.170781, 0.254023, -0.305852, 0.223572, -0.19132, -0.116289, -0.116289, -0.19132, -0.240312, 0.147001, -0.638012, 0.135761, 0.135761, 0.135761, 0.125169, 0.114394, 0.110395, 0.114394, 0.125169, 0.039974, 0.086783, 0.086783, 0.069236, 0.069236, 0.069236, 0.069236, 0.086783, 0.086783, 0.061455, 0.061455, 0.418787]"
S=C1N(Cc2ccccc2)[C@@H](C(=O)OC(C)(C)C)CC1,"[-0.673656, 0.31858, -0.050356, -0.067455, 0.081198, -0.149496, -0.09431, -0.110105, -0.09431, -0.149496, -0.038098, 0.604635, -0.55999, -0.331351, 0.453504, -0.435729, -0.435729, -0.435729, -0.144995, -0.205391, 0.104886, 0.104886, 0.112998, 0.107875, 0.108188, 0.107875, 0.112998, 0.140649, 0.128346, 0.128346, 0.128346, 0.128346, 0.128346, 0.128346, 0.128346, 0.128346, 0.128346, 0.102655, 0.102655, 0.128748, 0.128748]"
Clc1ccc([C@@H]2[C@H](/C=C\Cl)[C@H]3[N@@H+](C)[C@@H](C2)CC3)cc1,"[-0.16367, 0.149492, -0.171251, -0.119619, 0.067724, -0.04111, -0.034773, -0.126461, -0.064183, -0.050007, 0.093117, 0.023258, -0.246891, 0.125641, -0.22269, -0.187938, -0.186102, -0.131002, -0.172921, 0.13323, 0.116236, 0.087946, 0.084384, 0.120502, 0.147449, 0.099382, 0.339415, 0.149766, 0.139646, 0.13904, 0.096235, 0.097431, 0.089808, 0.090495, 0.093725, 0.099338, 0.084739, 0.121235, 0.129381]"
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C#N)ccc3OCC)nc12,"[-0.327228, -0.062199, -0.175617, 0.137304, -0.401222, 0.237707, -0.260567, -0.120838, 0.558826, -0.648388, -0.393601, 0.389986, -0.124916, -0.09317, 0.000206, 0.335817, -0.543965, -0.055958, -0.227507, 0.272512, -0.239554, 0.110621, -0.376202, -0.432641, 0.097908, 0.100808, 0.100871, 0.100553, 0.068643, 0.062774, 0.097787, 0.09834, 0.1319, 0.130852, 0.135187, 0.343612, 0.139339, 0.140605, 0.159402, 0.081039, 0.082373, 0.124269, 0.127989, 0.116343]"
OC(c1cncc(Br)c1)C(F)(F)F,"[-0.599399, 0.03626, 0.017408, 0.067326, -0.373093, 0.053431, 0.073623, -0.111092, -0.128497, 0.729004, -0.250874, -0.25422, -0.244356, 0.473223, 0.134041, 0.099994, 0.115496, 0.161725]"
Clc1ccc(N2CCN(/C(N)=C(\C#N)C=C(C#N)C#N)CC2)cc1,"[-0.170085, 0.124637, -0.146529, -0.191418, 0.169987, -0.198198, -0.063686, -0.055699, -0.100396, 0.434273, -0.584978, -0.19768, 0.34113, -0.591491, -0.039499, -0.13874, 0.318736, -0.55504, 0.340309, -0.597829, -0.070178, -0.061348, -0.18088, -0.147378, 0.131256, 0.131901, 0.094484, 0.116178, 0.13772, 0.10035, 0.392898, 0.407521, 0.17124, 0.101833, 0.114127, 0.084231, 0.117362, 0.13007, 0.130809]"
CS(=O)(=O)N1CC2OCCC2C(C(=O)NCc2cccnc2)C1,"[-0.561537, 1.279021, -0.673086, -0.673086, -0.320318, -0.072139, 0.159532, -0.380542, 0.080023, -0.198751, -0.045939, -0.160347, 0.572988, -0.664293, -0.399373, -0.003538, 0.035415, -0.076541, -0.135248, 0.100543, -0.429158, 0.050359, -0.028351, 0.218571, 0.218571, 0.218571, 0.093887, 0.093887, 0.054005, 0.064407, 0.064407, 0.094802, 0.094802, 0.08042, 0.117374, 0.345979, 0.092105, 0.092105, 0.1161, 0.128627, 0.091026, 0.097467, 0.083626, 0.083626]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1C1CCCCC1,"[-0.44496, 0.48946, -0.593155, 0.116579, -0.456466, 0.576351, -0.597513, -0.008056, -0.351794, -0.351794, 0.727655, -0.237691, -0.237691, -0.237691, 0.476529, -0.519034, -0.238233, 0.148909, -0.18846, -0.1175, -0.131264, -0.1175, -0.18846, 0.167713, 0.167713, 0.167713, 0.349517, 0.09636, 0.113321, 0.113321, 0.113321, 0.113321, 0.113321, 0.113321, 0.067209, 0.087555, 0.087555, 0.073108, 0.073108, 0.07149, 0.07149, 0.073108, 0.073108, 0.087555, 0.087555]"
NC(=O)NC1C(c2ccccc2)=C1c1ccccc1,"[-0.766697, 0.7616, -0.804824, -0.470286, 0.061876, -0.059589, 0.100137, -0.145141, -0.093997, -0.105383, -0.093997, -0.145141, -0.059589, 0.100137, -0.145141, -0.093997, -0.105383, -0.093997, -0.145141, 0.389475, 0.389475, 0.344035, 0.071983, 0.114303, 0.10877, 0.108648, 0.10877, 0.114303, 0.114303, 0.10877, 0.108648, 0.10877, 0.114303]"
s1/c(=N\[H])n(C/C(=N/O)c2ccc([N+](=O)[O-])cc2)c2c1CCCC2,"[-0.075253, 0.384325, -0.812308, 0.369961, -0.140569, -0.082143, 0.153366, -0.220455, -0.424663, 0.072755, -0.108516, -0.10061, 0.04715, 0.59225, -0.421742, -0.420984, -0.10061, -0.108516, 0.094492, -0.06553, -0.133818, -0.119126, -0.111474, -0.179208, 0.114283, 0.114283, 0.451555, 0.136454, 0.146281, 0.146281, 0.136454, 0.086547, 0.086547, 0.077125, 0.077125, 0.073828, 0.073828, 0.095317, 0.095317]"
CCC1Oc2ccc(N)nc2N(CC(C)(C)[NH3+])C1=O,"[-0.321084, -0.120216, 0.079824, -0.263737, 0.080587, -0.112381, -0.266183, 0.449466, -0.711993, -0.469244, 0.224643, -0.16846, -0.114949, 0.374139, -0.431342, -0.431342, -0.498964, 0.480299, -0.573438, 0.105795, 0.105795, 0.105795, 0.086253, 0.086253, 0.091967, 0.147425, 0.143058, 0.365399, 0.365399, 0.123621, 0.123621, 0.137552, 0.137552, 0.137552, 0.137552, 0.137552, 0.137552, 0.372893, 0.372893, 0.372893]"
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,"[-0.409349, 0.189387, -0.380053, -0.067694, -0.009888, 0.366487, -0.003287, -0.450528, 0.234671, -0.386588, -0.064233, -0.330345, 0.15523, -0.385652, -0.541183, 0.28558, -0.162711, 0.562939, -0.627043, -0.471091, 0.657931, -0.681177, -0.118315, -0.20567, 0.143041, 0.143041, 0.122081, 0.122081, 0.122081, 0.1104, 0.1104, 0.135946, 0.135946, 0.135946, 0.119938, 0.119938, 0.119938, 0.13681, 0.13681, 0.13681, 0.403446, 0.129311, 0.129311, 0.129311]"
CC(C)(C)c1nnc2c(Br)cc(N)cn12,"[-0.386133, 0.212627, -0.386133, -0.386133, 0.206761, -0.355801, -0.444123, 0.216714, 0.032859, -0.074717, -0.208028, 0.283951, -0.681097, -0.181145, 0.028424, 0.117266, 0.117266, 0.117266, 0.117266, 0.117266, 0.117266, 0.117266, 0.117266, 0.117266, 0.173597, 0.370515, 0.370515, 0.151955]"
Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O,"[-0.36766, 0.027407, -0.142911, -0.137368, -0.121409, -0.119367, 0.306287, -0.486087, 0.575222, -0.704948, -0.289631, 0.203844, 0.010144, -0.104421, 0.057658, -0.170983, -0.035149, 0.038179, -0.24652, -0.049601, -0.37292, 0.228408, -0.517879, 0.124199, 0.124199, 0.124199, 0.110693, 0.105413, 0.100898, 0.065474, 0.371633, 0.108099, 0.108099, 0.118818, 0.118818, 0.342422, 0.14436, 0.14436, 0.14436, 0.128773, 0.128773, 0.370324, 0.435789]"
O=c1n(/C=C/C=O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.60144, 0.604202, -0.190497, 0.105788, -0.254697, 0.388972, -0.544062, 0.565902, -0.589641, -0.364779, 0.131802, -0.187777, 0.308509, -0.345875, 0.105731, 0.054555, -0.622129, 0.231879, -0.648245, -0.287594, 0.132924, 0.15047, 0.06771, 0.17767, 0.129651, 0.074619, 0.071217, 0.070998, 0.070998, 0.443567, 0.053574, 0.439071, 0.128465, 0.128465]"
N#Cc1nc(NC(=O)C=C(c2ccccc2)C(F)(F)F)[nH]c1C#N,"[-0.439294, 0.30278, 0.103408, -0.505803, 0.539886, -0.453538, 0.612443, -0.591946, -0.232005, -0.091113, 0.06977, -0.1363, -0.090611, -0.094222, -0.090611, -0.1363, 0.762624, -0.248801, -0.248801, -0.248801, -0.319212, 0.089239, 0.280773, -0.432605, 0.411159, 0.199363, 0.118817, 0.11404, 0.11112, 0.11404, 0.118817, 0.411689]"
S1(=O)(=O)C2N(C(=O)/C2=C/c2ncccc2)C(C([O-])=O)=C(CC#N)C1,"[1.152804, -0.655305, -0.645114, -0.09887, -0.150407, 0.498371, -0.525993, -0.081157, -0.09845, 0.251122, -0.43656, 0.112892, -0.131609, -0.029742, -0.159277, -0.037446, 0.679855, -0.783805, -0.779537, 0.060323, -0.220243, 0.393609, -0.557413, -0.364272, 0.181971, 0.149339, 0.095954, 0.133437, 0.129223, 0.138257, 0.160849, 0.198248, 0.201096, 0.217851]"
[NH3+]CC(CCC(=O)[O-])c1csc(Br)c1,"[-0.428631, 0.01291, -0.037851, -0.130273, -0.282939, 0.749546, -0.873799, -0.822111, 0.074766, -0.24645, 0.085073, 0.005998, -0.065419, -0.215741, 0.388593, 0.388593, 0.388593, 0.104464, 0.104464, 0.086623, 0.079507, 0.079507, 0.110978, 0.110978, 0.177415, 0.155205]"
O=c1[nH]c(C)c(CC)c(Cc2cc(C)cc(C)c2)c1NC=O,"[-0.722926, 0.48307, -0.349639, 0.273061, -0.407569, -0.095427, -0.090093, -0.329025, 0.061621, -0.207313, 0.129975, -0.235104, 0.174473, -0.374686, -0.246813, 0.175235, -0.372691, -0.239802, -0.033122, -0.342383, 0.475463, -0.672374, 0.375676, 0.138896, 0.148074, 0.138665, 0.07644, 0.080104, 0.094337, 0.098185, 0.103575, 0.109925, 0.111174, 0.11199, 0.118798, 0.118477, 0.117092, 0.112004, 0.117791, 0.116411, 0.117068, 0.11507, 0.345815, 0.080502]"
CCC1(C(=O)N2CCOCC2(C)C)CCC[NH2+]C1,"[-0.325359, -0.127841, 0.010132, 0.473071, -0.609713, -0.201617, -0.073336, 0.044805, -0.339096, -0.016701, 0.289836, -0.415525, -0.414098, -0.192168, -0.143815, -0.00741, -0.189849, -0.051674, 0.110865, 0.110865, 0.110865, 0.091754, 0.091754, 0.095762, 0.095762, 0.073061, 0.073061, 0.083155, 0.083155, 0.122661, 0.122661, 0.122661, 0.122661, 0.122661, 0.122661, 0.091754, 0.091754, 0.092554, 0.092554, 0.101497, 0.101497, 0.375464, 0.375464, 0.105899, 0.105899]"
CC(=O)Nc1c(C#N)sc(C)c1-c1ccccc1C,"[-0.496413, 0.666773, -0.598416, -0.405163, 0.203471, -0.17218, 0.378773, -0.597675, 0.054725, 0.095913, -0.363156, -0.103503, 0.014655, -0.133465, -0.108653, -0.088182, -0.162531, 0.123562, -0.377094, 0.164966, 0.164966, 0.164966, 0.334061, 0.141765, 0.141765, 0.141765, 0.117419, 0.109801, 0.1064, 0.112663, 0.122675, 0.122675, 0.122675]"
CCC1C=CC(n2cnc3c(NC4CC4)nc(N)nc23)C1,"[-0.326344, -0.10724, 0.041393, -0.114514, -0.190454, 0.151587, -0.10507, 0.122582, -0.471178, -0.060284, 0.396876, -0.366178, 0.142822, -0.264066, -0.264066, -0.684365, 0.630671, -0.709251, -0.665797, 0.302385, -0.217504, 0.099711, 0.099711, 0.099711, 0.068869, 0.068869, 0.059804, 0.113931, 0.127349, 0.068808, 0.12156, 0.336787, 0.067026, 0.121952, 0.121952, 0.121952, 0.121952, 0.375457, 0.375457, 0.093569, 0.093569]"
O=C(Cn1cncn1)n1c(=O)sc2cccc(Cl)c12,"[-0.476207, 0.572251, -0.224713, 0.185766, 0.110252, -0.504747, 0.170755, -0.397224, -0.243763, 0.473484, -0.490156, 0.007514, 0.000836, -0.123846, -0.074546, -0.150987, 0.076139, -0.070623, 0.083757, 0.172525, 0.172525, 0.168089, 0.147923, 0.142262, 0.130826, 0.141909]"
CCOC(=O)C(CC)n1cccc1-c1nc(-c2cccnc2)no1,"[-0.374233, 0.125222, -0.29092, 0.596435, -0.554237, -0.041792, -0.123026, -0.324116, 0.008085, -0.024329, -0.204519, -0.163658, -0.018569, 0.366796, -0.526015, 0.323179, -0.027422, -0.042599, -0.134722, 0.112895, -0.40966, 0.094927, -0.335948, -0.067378, 0.121149, 0.121149, 0.121149, 0.076319, 0.076319, 0.116837, 0.09411, 0.09411, 0.107816, 0.107816, 0.107816, 0.137045, 0.146357, 0.142629, 0.123172, 0.13824, 0.10313, 0.100436]"
CCC(C)n1nccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1,"[-0.318485, -0.12662, 0.149292, -0.382946, 0.045469, -0.414201, 0.010983, -0.337853, 0.276067, -0.415837, 0.520335, -0.559495, 0.239688, -0.434635, -0.283759, 0.139219, -0.149904, -0.048652, -0.105316, -0.066608, -0.146904, 0.630938, -0.628196, -0.340327, 0.104054, 0.104054, 0.104054, 0.07798, 0.07798, 0.08161, 0.120742, 0.120742, 0.120742, 0.132045, 0.159214, 0.321611, 0.148155, 0.148155, 0.148155, 0.143373, 0.143373, 0.131894, 0.116446, 0.121484, 0.121881]"
Cc1nc2c(Cl)nnc(-c3ccccc3)c2s1,"[-0.415033, 0.329908, -0.42099, 0.142209, 0.213596, -0.069801, -0.279135, -0.246655, 0.181388, 0.018523, -0.128391, -0.089059, -0.090028, -0.089059, -0.128391, -0.058457, 0.061685, 0.164257, 0.164257, 0.164257, 0.115398, 0.115825, 0.112475, 0.115825, 0.115398]"
CC1COC(CO)CN1c1nc(-c2ccccc2)ns1,"[-0.391814, 0.133371, 0.009077, -0.33416, 0.138885, 0.064614, -0.629496, -0.091793, -0.118052, 0.288834, -0.532955, 0.384467, 0.0069, -0.109521, -0.097598, -0.087696, -0.099699, -0.11209, -0.536509, 0.099856, 0.130784, 0.122469, 0.112876, 0.077365, 0.071445, 0.0976, 0.052599, 0.079103, 0.066275, 0.43497, 0.119184, 0.099296, 0.106026, 0.113334, 0.110126, 0.114257, 0.10767]"
O=C1c2c(ccc(N3C[C@H]4[C@H]([N@@H+](C)C4)C3)c2)-c2c1cccc2,"[-0.542719, 0.454197, -0.075291, -0.000961, -0.102408, -0.187625, 0.178934, -0.153055, -0.057136, -0.046276, 0.085657, 0.052601, -0.252869, -0.077759, -0.089591, -0.181687, 0.051389, -0.112474, -0.070365, -0.117793, -0.059259, -0.141567, 0.121434, 0.124214, 0.086541, 0.075304, 0.102118, 0.118426, 0.337936, 0.142034, 0.146085, 0.133686, 0.131358, 0.128548, 0.097941, 0.102854, 0.127238, 0.118405, 0.113687, 0.114203, 0.124045]"
Cn1c(C(=O)N2CCOCC2)c(N2CCCC2=O)c2cc(F)ccc12,"[-0.226551, 0.020847, -0.08998, 0.480512, -0.640256, -0.132904, -0.079777, 0.042306, -0.340766, 0.042306, -0.079777, 0.033777, -0.148148, -0.015938, -0.121468, -0.267147, 0.551655, -0.660005, -0.041219, -0.260478, 0.276513, -0.174938, -0.227323, -0.150389, 0.090088, 0.125373, 0.125373, 0.125373, 0.103591, 0.103591, 0.079063, 0.079063, 0.079063, 0.079063, 0.103591, 0.103591, 0.078688, 0.078688, 0.090413, 0.090413, 0.126257, 0.126257, 0.145146, 0.14363, 0.132831]"
CC1CCCC[NH+]1CCc1nc(CC#N)cs1,"[-0.405345, 0.164869, -0.185266, -0.127189, -0.150135, -0.039778, -0.044331, -0.021663, -0.224185, 0.227448, -0.449399, 0.234929, -0.242554, 0.401829, -0.561831, -0.27773, 0.069273, 0.13111, 0.13111, 0.13111, 0.088806, 0.093856, 0.093856, 0.084027, 0.084027, 0.089552, 0.089552, 0.114995, 0.114995, 0.32583, 0.1103, 0.1103, 0.139085, 0.139085, 0.18149, 0.18149, 0.19648]"
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1,"[-0.652234, 0.593634, -0.69152, 0.152217, -0.260346, -0.116508, 0.260166, 0.096509, -0.132725, -0.167568, 0.26317, -0.411476, 0.569205, -0.598455, -0.120191, -0.091379, -0.095888, -0.068402, -0.155508, 0.133046, -0.121655, -0.173246, -0.129617, -0.305013, 0.400337, 0.400337, 0.135374, 0.144507, 0.356455, 0.128356, 0.117796, 0.121878, 0.138863, 0.144507, 0.135374]"
CCC(C)(CC)[NH2+]Cc1ccc(S(C)=O)cc1,"[-0.318173, -0.167354, 0.295588, -0.428421, -0.167354, -0.318173, -0.260904, -0.062162, 0.079965, -0.133206, -0.102491, -0.047403, 0.633868, -0.468739, -0.737179, -0.102491, -0.133206, 0.106745, 0.106745, 0.106745, 0.095605, 0.095605, 0.138064, 0.138064, 0.138064, 0.095605, 0.095605, 0.106745, 0.106745, 0.106745, 0.346623, 0.346623, 0.127002, 0.127002, 0.139792, 0.124194, 0.175176, 0.175176, 0.175176, 0.124194, 0.139792]"
O=S1Cc2cc3c(cc2CO1)CS(=O)OC3,"[-0.685573, 0.755008, -0.330386, 0.085573, -0.182248, 0.001766, 0.085561, -0.183065, 0.003701, 0.036573, -0.356586, -0.330381, 0.75311, -0.681511, -0.357621, 0.038613, 0.170552, 0.170552, 0.136968, 0.136968, 0.09783, 0.09783, 0.170552, 0.170552, 0.09783, 0.09783]"
S1C(=Nn2cnnc2)N(c2ccccc2)C(=O)C1,"[-4e-05, 0.275553, -0.378397, 0.154516, 0.066359, -0.357239, -0.364935, 0.079769, -0.183638, 0.1745, -0.171638, -0.082422, -0.091179, -0.083814, -0.168281, 0.595229, -0.549663, -0.309803, 0.184447, 0.181457, 0.135353, 0.117561, 0.109774, 0.116304, 0.138654, 0.205703, 0.20587]"
Nc1ncc(I)cc1C(F)(F)F,"[-0.652509, 0.470472, -0.46843, 0.113477, -0.04091, -0.102887, -0.042624, -0.307192, 0.787197, -0.256133, -0.256133, -0.256133, 0.377729, 0.377729, 0.108867, 0.14748]"
Cc1nc2scc(C3CC3)n2c1Br,"[-0.380677, 0.210044, -0.573876, 0.228114, 0.076874, -0.284476, 0.174439, -0.066221, -0.220239, -0.220239, -0.063617, -0.004019, -0.042449, 0.131063, 0.131063, 0.131063, 0.196729, 0.102431, 0.118498, 0.118498, 0.118498, 0.118498]"
CCOC(C(=O)N1CCCC1c1c(C)nn(C)c1C)c1ccccc1,"[-0.362498, 0.118333, -0.32479, 0.021891, 0.472024, -0.655359, -0.183739, -0.021742, -0.129855, -0.172597, 0.152987, -0.204798, 0.205944, -0.378443, -0.53516, 0.172888, -0.244101, 0.141671, -0.380518, 0.036851, -0.135256, -0.090869, -0.10414, -0.090869, -0.135256, 0.114091, 0.114091, 0.114091, 0.053378, 0.053378, 0.081435, 0.074441, 0.074441, 0.087892, 0.087892, 0.09246, 0.09246, 0.062017, 0.129972, 0.129972, 0.129972, 0.125678, 0.125678, 0.125678, 0.135024, 0.135024, 0.135024, 0.112878, 0.10957, 0.108419, 0.10957, 0.112878]"
Cn1ccnc1C(NC(=O)Nc1ccccc1)c1ccccc1F,"[-0.230772, 0.056927, -0.138308, -0.052709, -0.53587, 0.223443, 0.089354, -0.487271, 0.707614, -0.67414, -0.460315, 0.254431, -0.216957, -0.085635, -0.140792, -0.085635, -0.216957, -0.081261, -0.103534, -0.117631, -0.065431, -0.233083, 0.247072, -0.158086, 0.127605, 0.127605, 0.127605, 0.147892, 0.124893, 0.087209, 0.33658, 0.364736, 0.124455, 0.107439, 0.103179, 0.107439, 0.124455, 0.117445, 0.113319, 0.114798, 0.148888]"
S1(=O)(=O)N(C)C(c2ccccc2)CS(=O)(=O)C1,"[1.229598, -0.624108, -0.622195, -0.318273, -0.202666, 0.122432, 0.056764, -0.133483, -0.088343, -0.095395, -0.095745, -0.137724, -0.397307, 1.246533, -0.653475, -0.669587, -0.548664, 0.124439, 0.121386, 0.101343, 0.087885, 0.127379, 0.107253, 0.110572, 0.111653, 0.120182, 0.189856, 0.185494, 0.262342, 0.281854]"
N#Cc1c(-c2ccco2)nc2cccc(Br)n12,"[-0.529336, 0.290065, -0.030156, 0.143268, 0.139387, -0.185819, -0.197557, 0.053391, -0.144909, -0.516704, 0.3398, -0.202527, -0.012873, -0.195834, 0.173813, -0.020971, -0.030219, 0.16092, 0.157173, 0.139876, 0.16541, 0.136761, 0.167043]"
C=CC[N@@H+](Cc1ccccc1F)Cn1cc(Cl)cn1,"[-0.310675, -0.056577, -0.046406, -0.020329, -0.077163, -0.056985, -0.123284, -0.114936, -0.055542, -0.227347, 0.250706, -0.158315, -0.003739, 0.153629, -0.139013, 0.040487, -0.090234, -0.049177, -0.356903, 0.143148, 0.140632, 0.110425, 0.141205, 0.108679, 0.303531, 0.140231, 0.151835, 0.141192, 0.113114, 0.114016, 0.15062, 0.165521, 0.166629, 0.191842, 0.159184]"
O=C(Nc1ccc(OC)cc1)C(c1ncccc1N)(C)C,"[-0.709665, 0.540361, -0.423343, 0.190561, -0.139427, -0.22532, 0.262094, -0.24775, -0.127672, -0.208527, -0.148667, 0.073013, 0.107333, -0.406465, 0.042604, -0.130404, -0.162156, 0.213722, -0.674209, -0.363093, -0.37297, 0.373569, 0.13098, 0.133155, 0.102883, 0.102905, 0.112435, 0.133646, 0.129109, 0.081731, 0.121915, 0.134835, 0.305485, 0.363958, 0.110583, 0.117446, 0.120836, 0.123935, 0.099406, 0.111167]"
COc1ccc(-c2nn(CCC#N)cc2C#N)cc1,"[-0.13059, -0.242883, 0.273242, -0.226825, -0.09285, 0.003376, 0.151791, -0.39699, 0.19886, -0.058696, -0.204198, 0.40081, -0.55286, -0.065296, -0.131475, 0.356302, -0.549761, -0.09285, -0.226825, 0.107806, 0.107806, 0.107806, 0.136609, 0.112252, 0.127625, 0.127625, 0.160976, 0.160976, 0.189377, 0.112252, 0.136609]"
Clc1ncccc1-c1[n+]([O-])onc1-c1c(Cl)nccc1,"[-0.100391, 0.260064, -0.415552, 0.14034, -0.132965, -0.045413, -0.04938, -0.026299, 0.396979, -0.417571, -0.016548, -0.228351, 0.135508, -0.052809, 0.266856, -0.092523, -0.409733, 0.133939, -0.138712, -0.035771, 0.111607, 0.139898, 0.159103, 0.119171, 0.144143, 0.154411]"
CC(C)(C)CC(=O)N(c1cccc(O)c1)S(C)(=O)=O,"[-0.389929, 0.296493, -0.389929, -0.389929, -0.336478, 0.621464, -0.587269, -0.40958, 0.190756, -0.207179, -0.045211, -0.24661, 0.357896, -0.561202, -0.296044, 1.323884, -0.570525, -0.656774, -0.656774, 0.108284, 0.108284, 0.108284, 0.108284, 0.108284, 0.108284, 0.108284, 0.108284, 0.108284, 0.132685, 0.132685, 0.132008, 0.116592, 0.149593, 0.465915, 0.160053, 0.229618, 0.229618, 0.229618]"
Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,"[-0.400432, 0.237475, -0.259229, 0.365352, -0.536427, 0.246528, -0.077558, 0.206452, -0.416894, 0.573057, -0.596042, -0.17831, -0.125378, -0.030896, -0.122419, -0.267961, 0.547774, -0.68781, -0.181725, -0.018322, -0.338698, -0.144779, -0.124286, -0.115236, -0.193037, 0.141435, 0.141435, 0.141435, 0.3446, 0.137754, 0.137754, 0.073347, 0.073347, 0.087732, 0.087732, 0.126812, 0.126812, 0.123628, 0.123628, 0.123628, 0.08191, 0.08191, 0.074368, 0.074368, 0.074017, 0.074017, 0.093565, 0.093565]"
CC1CCN(S(=O)(=O)Nc2ccncc2N)CC1,"[-0.364432, 0.08131, -0.178284, -0.014866, -0.295541, 1.27599, -0.623315, -0.600253, -0.524199, 0.210787, -0.256986, 0.083898, -0.48007, -0.015559, 0.155439, -0.694358, -0.010609, -0.179039, 0.104128, 0.103651, 0.105145, 0.047002, 0.08804, 0.093056, 0.088737, 0.070598, 0.354058, 0.136951, 0.089103, 0.109684, 0.357037, 0.344673, 0.09081, 0.067293, 0.093432, 0.086689]"
Cc1noc(C(C)C)c1C(=O)N1CC(C)C([NH+]2CCOCC2)C1,"[-0.391663, 0.288977, -0.366662, -0.053816, 0.225967, 0.062638, -0.358199, -0.358199, -0.299085, 0.54694, -0.663684, -0.14513, -0.059066, 0.011554, -0.362719, 0.063025, -0.02604, -0.087958, 0.049583, -0.325481, 0.049583, -0.087958, -0.07909, 0.147299, 0.147299, 0.147299, 0.080273, 0.115186, 0.115186, 0.115186, 0.115186, 0.115186, 0.115186, 0.08989, 0.08989, 0.099681, 0.114255, 0.114255, 0.114255, 0.122874, 0.332707, 0.132244, 0.132244, 0.080611, 0.080611, 0.080611, 0.080611, 0.132244, 0.132244, 0.111984, 0.111984]"
CC1(C(=O)Nc2ncc[nH]c2=O)Oc2ccc(Cl)cc2NC1=O,"[-0.415759, 0.106982, 0.540092, -0.595255, -0.431533, 0.260171, -0.351013, -0.039284, 0.041044, -0.272983, 0.451553, -0.651747, -0.272977, 0.161465, -0.163969, -0.167561, 0.14975, -0.148631, -0.243586, 0.144396, -0.363692, 0.517251, -0.576137, 0.151134, 0.151134, 0.151134, 0.341132, 0.122616, 0.158101, 0.401402, 0.148402, 0.137204, 0.169276, 0.389886]"
CCCC1=C(C(=O)OCC)C(c2ccccc2F)N2N=CNC2=[NH+]1,"[-0.326657, -0.06117, -0.214543, 0.256982, -0.288426, 0.624188, -0.597857, -0.264454, 0.119885, -0.362537, 0.101833, -0.106578, -0.095184, -0.108892, -0.051832, -0.222966, 0.26256, -0.154145, 0.027273, -0.305518, 0.178454, -0.303006, 0.452793, -0.382534, 0.103653, 0.103653, 0.103653, 0.071758, 0.071758, 0.112864, 0.112864, 0.073654, 0.073654, 0.118817, 0.118817, 0.118817, 0.108864, 0.116569, 0.114727, 0.118846, 0.148733, 0.193447, 0.421578, 0.415609]"
CC(C)=C[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O,"[-0.38159, 0.213807, -0.38159, -0.286482, 0.199849, -0.393899, -0.184607, -0.107494, 0.27694, -0.216847, -0.149977, 0.201559, -0.417771, -0.174419, 0.718916, -0.807076, -0.835896, -0.20968, 0.527645, -0.658281, 0.117697, 0.117697, 0.117697, 0.117697, 0.117697, 0.117697, 0.099351, 0.058962, 0.120512, 0.120512, 0.120512, 0.107008, 0.107008, 0.148503, 0.148459, 0.092874, 0.11829, 0.11872]"
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-],"[-0.602814, 0.394638, -0.027136, -0.110864, -0.097619, -0.08536, -0.09814, -0.105805, -0.041224, -0.171199, -0.258902, 0.164219, 0.001299, -0.020518, -0.151984, -0.158286, 0.718555, -0.833292, -0.809199, 0.110158, 0.113528, 0.110583, 0.113528, 0.110158, 0.132964, 0.141225, 0.083819, 0.083819, 0.092181, 0.092181, 0.10949]"
s1c(C([O-])=O)c(C(=O)c2cc(C(F)(F)F)ccc2)c(C)c1C,"[0.044827, -0.155715, 0.695727, -0.820098, -0.769573, -0.114413, 0.457578, -0.535698, -0.019828, -0.089091, -0.132117, 0.763635, -0.259315, -0.257603, -0.249521, -0.063735, -0.076508, -0.075229, 0.05954, -0.351689, 0.04218, -0.357464, 0.126687, 0.132228, 0.124516, 0.119302, 0.12232, 0.124092, 0.119218, 0.135196, 0.130785, 0.129766]"
Cc1cc(=O)c(C2OC(=O)c3ccccc32)c(O)n1CC1CCCO1,"[-0.413688, 0.295868, -0.383496, 0.440996, -0.665957, -0.303739, 0.188002, -0.347981, 0.621098, -0.63882, -0.11669, -0.070131, -0.102895, -0.061361, -0.133068, 0.042949, 0.40219, -0.493886, -0.108106, -0.134151, 0.193963, -0.187916, -0.149738, 0.073393, -0.353655, 0.141358, 0.141358, 0.141358, 0.147849, 0.102717, 0.127286, 0.120709, 0.119257, 0.132122, 0.456711, 0.127775, 0.127775, 0.04863, 0.095047, 0.095047, 0.084447, 0.084447, 0.056463, 0.056463]"
Clc1c(F)c(C#N)c(F)c2c1=C(C(=O)C)C1=NCCN1C=2N,"[-0.034075, -0.070477, 0.261849, -0.115198, -0.238052, 0.346743, -0.517832, 0.313192, -0.110292, -0.235129, 0.105719, -0.288783, 0.572511, -0.602177, -0.490818, 0.34384, -0.553699, 0.016118, -0.054469, -0.121041, 0.444432, -0.6118, 0.144337, 0.152409, 0.160353, 0.0832, 0.082916, 0.110989, 0.116546, 0.398245, 0.390442]"
CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1csc(C)n1,"[-0.369118, 0.132297, -0.264132, 0.573978, -0.571644, 0.118076, -0.153874, 0.282557, -0.361072, 0.391781, -0.530938, -0.330604, 0.223297, -0.373195, -0.231004, 0.441104, -0.553552, -0.172968, 0.204911, -0.252485, 0.048265, 0.28248, -0.399875, -0.456602, 0.122562, 0.122562, 0.122562, 0.075696, 0.075696, 0.175119, 0.469695, 0.15834, 0.124382, 0.124382, 0.124382, 0.183697, 0.147747, 0.147747, 0.147747]"
S(Cc1nc2n(CC3OCCCC3)nnc2c(N)n1)C,"[-0.133142, -0.251005, 0.464162, -0.53394, 0.260963, 0.081945, -0.131015, 0.188778, -0.351729, 0.08339, -0.165495, -0.110253, -0.196118, -0.162231, -0.264039, -0.073724, 0.479189, -0.608459, -0.594052, -0.344444, 0.13295, 0.138002, 0.126022, 0.111516, 0.049458, 0.0333, 0.071296, 0.077282, 0.074766, 0.071749, 0.077611, 0.096006, 0.088698, 0.389897, 0.391397, 0.136866, 0.155979, 0.138425]"
O=S(=O)(NCC=Cc1ccccc1)c1ccccc1,"[-0.664965, 1.199656, -0.65666, -0.557927, 0.04335, -0.109337, -0.154446, 0.097922, -0.150235, -0.097296, -0.110987, -0.097319, -0.147378, -0.131596, -0.082707, -0.08527, -0.057782, -0.087206, -0.075462, 0.364784, 0.074274, 0.074274, 0.115057, 0.11828, 0.109255, 0.107355, 0.106537, 0.107355, 0.109255, 0.13144, 0.127323, 0.121691, 0.127323, 0.13144]"
Cc1nn(C(CC#N)c2ccccc2)c(C)c1Br,"[-0.3806, 0.229757, -0.463678, 0.08545, 0.077266, -0.247014, 0.404309, -0.551159, 0.038494, -0.143, -0.088506, -0.104817, -0.088506, -0.143, 0.159114, -0.392895, -0.151347, -0.070451, 0.133416, 0.133416, 0.133416, 0.105666, 0.174611, 0.174611, 0.110011, 0.109133, 0.108962, 0.109133, 0.110011, 0.142732, 0.142732, 0.142732]"
S(=O)(=O)(c1nn(C(=O)N(CC)CC)cn1)C(C(=O)OC)C1CC1,"[1.091515, -0.602268, -0.591975, 0.124441, -0.227041, 0.043527, 0.565303, -0.641593, -0.138105, 0.027068, -0.354173, 0.013717, -0.362879, 0.170356, -0.422191, -0.309148, 0.629978, -0.554243, -0.237751, -0.132219, -0.006764, -0.230357, -0.227519, 0.092701, 0.086162, 0.12386, 0.11219, 0.114684, 0.095398, 0.087182, 0.125468, 0.106779, 0.116617, 0.186938, 0.199679, 0.115766, 0.114208, 0.127106, 0.083283, 0.123363, 0.116504, 0.125029, 0.119405]"
Nc1c(O)cc(Br)cc1Br,"[-0.673393, 0.127145, 0.24671, -0.535509, -0.27126, 0.116813, -0.145398, -0.223219, 0.019343, -0.103502, 0.348305, 0.348305, 0.451021, 0.1514, 0.14324]"
CC(C(=O)N(C)Cc1ccc2c(c1)OCO2)C([NH3+])c1ccccc1,"[-0.362984, -0.108597, 0.503765, -0.60059, -0.150003, -0.226426, -0.05886, 0.063296, -0.163248, -0.199303, 0.154962, 0.163318, -0.241991, -0.254762, 0.224873, -0.284955, 0.14151, -0.463067, 0.027129, -0.140115, -0.090027, -0.094424, -0.090027, -0.140115, 0.121513, 0.121513, 0.121513, 0.128132, 0.113245, 0.113245, 0.113245, 0.091065, 0.091065, 0.112499, 0.140055, 0.139268, 0.081706, 0.081706, 0.092322, 0.394399, 0.394399, 0.394399, 0.115205, 0.105229, 0.104488, 0.105229, 0.115205]"
O=C1N(c2c(OC)cccc2)C(=O)[C@H]2[C@]1(C)[C@@H]1C=C[C@H]2C1,"[-0.564667, 0.527378, -0.260515, 0.060016, 0.195674, -0.202477, -0.132488, -0.231119, -0.056668, -0.123949, -0.143355, 0.562732, -0.57797, -0.200961, 0.029625, -0.368488, -0.010172, -0.14177, -0.14528, 0.028867, -0.202933, 0.109033, 0.109033, 0.109033, 0.137362, 0.117743, 0.114465, 0.133831, 0.137388, 0.123684, 0.123684, 0.123684, 0.089633, 0.125753, 0.127512, 0.085718, 0.095482, 0.095482]"
COc1ccc(OC)c(C2NC(=O)C3CCCC[NH+]23)c1,"[-0.125299, -0.253949, 0.237244, -0.200609, -0.20471, 0.200476, -0.212552, -0.130752, -0.094626, 0.227064, -0.440686, 0.562298, -0.654542, 0.007249, -0.170111, -0.112818, -0.141805, -0.038371, -0.07692, -0.22347, 0.104234, 0.104234, 0.104234, 0.136586, 0.137517, 0.107062, 0.107062, 0.107062, 0.102359, 0.412816, 0.159427, 0.101944, 0.101944, 0.079341, 0.079341, 0.093257, 0.093257, 0.117425, 0.117425, 0.338427, 0.141937]"
Cc1cc(C)c2c(=O)[nH]c(C3CCCN(S(C)(=O)=O)C3)cc2c1,"[-0.377537, 0.196881, -0.250934, 0.182157, -0.369833, -0.18532, 0.550004, -0.690569, -0.376431, 0.242381, -0.046779, -0.146867, -0.144369, -0.018214, -0.331007, 1.244454, -0.563987, -0.672875, -0.664607, -0.034707, -0.319436, 0.13995, -0.244337, 0.122445, 0.124891, 0.121171, 0.120023, 0.113991, 0.119428, 0.120704, 0.362143, 0.099241, 0.079983, 0.085103, 0.092128, 0.079734, 0.086004, 0.090366, 0.215685, 0.218333, 0.21265, 0.080787, 0.071164, 0.141276, 0.124732]"
O=C(NCCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12,"[-0.673414, 0.54969, -0.382657, 0.044118, -0.239196, 0.228314, -0.188602, -0.144028, 0.084543, -0.398425, -0.016532, -0.205449, 0.248852, 0.078703, -0.173714, 0.114783, -0.430924, 0.114783, -0.173714, -0.456229, 0.22271, -0.167378, -0.068763, -0.081091, -0.132365, 0.007496, 0.355907, 0.077507, 0.077507, 0.092009, 0.092009, 0.026423, 0.089071, 0.089071, 0.081832, 0.081832, 0.049439, 0.049439, 0.152453, 0.133628, 0.095591, 0.095591, 0.133628, 0.12144, 0.115282, 0.116333, 0.112498]"
Clc1nc(Cl)c2cc(I)cn2n1,"[-0.077735, 0.418494, -0.488206, 0.310467, -0.036308, -9.6e-05, -0.224687, 0.003714, -0.033061, -0.10594, 0.245134, -0.368893, 0.170582, 0.186535]"
P(=O)(N1C(C)(C)C1)(N1C(C)(C)C1)Nc1ccccc1,"[1.263261, -0.810041, -0.494616, 0.350449, -0.408712, -0.408712, -0.148598, -0.494616, 0.350449, -0.408712, -0.408712, -0.148598, -0.635214, 0.271511, -0.200371, -0.088373, -0.137418, -0.088373, -0.200371, 0.124303, 0.124303, 0.124303, 0.124303, 0.124303, 0.124303, 0.117398, 0.117398, 0.124303, 0.124303, 0.124303, 0.124303, 0.124303, 0.124303, 0.117398, 0.117398, 0.320344, 0.118947, 0.109778, 0.106742, 0.109778, 0.118947]"
CC(C)c1nc2scc(-c3cccs3)n2c1N,"[-0.355001, 0.102011, -0.355263, 0.027788, -0.571105, 0.200814, 0.065676, -0.26638, 0.156566, -0.044125, -0.144305, -0.117157, -0.179744, 0.073795, -0.118249, 0.231949, -0.700262, 0.102898, 0.102898, 0.102898, 0.061054, 0.102898, 0.102898, 0.102898, 0.202069, 0.145917, 0.1353, 0.166886, 0.33219, 0.33219]"
Cc1n[nH]c2ncc(NC(=O)C#Cc3ccc4c(c3)OCO4)cc12,"[-0.38398, 0.220104, -0.381274, -0.180126, 0.301726, -0.452799, 0.03475, 0.178968, -0.403907, 0.628901, -0.64008, -0.278791, 2e-06, 0.094215, -0.122909, -0.197887, 0.175283, 0.163445, -0.2324, -0.266356, 0.223167, -0.257745, -0.149623, -0.112881, 0.133045, 0.133045, 0.133045, 0.373397, 0.10514, 0.376879, 0.127501, 0.154203, 0.16006, 0.091923, 0.091923, 0.160034]"
Cn1cc(C[NH+](C)C(CC(=O)[O-])C(F)(F)F)cn1,"[-0.260705, 0.24271, -0.127533, -0.047063, -0.085626, 0.031669, -0.250513, -0.072607, -0.345511, 0.744721, -0.806536, -0.837412, 0.736473, -0.234564, -0.234564, -0.234564, -0.04129, -0.435679, 0.13214, 0.13214, 0.13214, 0.17553, 0.140003, 0.140003, 0.32425, 0.155246, 0.155246, 0.155246, 0.15862, 0.152765, 0.152765, 0.152499]"
O=S(=O)(C=Cc1ccccc1)Oc1ccccc1F,"[-0.633633, 1.301689, -0.633633, -0.356222, 0.013826, 0.079348, -0.128646, -0.096075, -0.08506, -0.096075, -0.128646, -0.33741, 0.17468, -0.188013, -0.09867, -0.092135, -0.208976, 0.170245, -0.137229, 0.21861, 0.142821, 0.120541, 0.11486, 0.112603, 0.11486, 0.120541, 0.147749, 0.117224, 0.116731, 0.154096]"
O=C([O-])c1cccc2c1Oc1c(cccc1C(=O)[O-])S2,"[-0.813358, 0.72263, -0.813437, -0.145799, -0.114115, -0.104106, -0.128489, -0.045487, 0.19598, -0.199076, 0.19598, -0.045487, -0.128489, -0.104106, -0.114115, -0.145799, 0.72263, -0.813358, -0.813437, -0.033573, 0.116764, 0.11647, 0.129273, 0.129273, 0.11647, 0.116764]"
Cc1onc(-c2ccccc2)c1C(C(=O)[O-])[NH+]1CCOCC1,"[-0.423206, 0.29021, -0.072508, -0.337218, 0.160633, 0.039191, -0.121915, -0.090388, -0.09051, -0.090388, -0.121915, -0.18146, -0.041842, 0.668536, -0.762547, -0.744134, -0.015827, -0.090874, 0.038908, -0.335941, 0.038908, -0.090874, 0.160127, 0.160127, 0.160127, 0.112284, 0.114296, 0.109205, 0.114296, 0.112284, 0.133967, 0.294311, 0.134724, 0.134724, 0.091312, 0.091312, 0.091312, 0.091312, 0.134724, 0.134724]"
CC(C)(C)OC(=O)N1CCC(Sc2cccnc2)CC1,"[-0.431832, 0.457344, -0.431832, -0.431832, -0.356507, 0.694094, -0.686665, -0.249529, -0.001998, -0.1855, 0.050283, -0.18988, 0.026595, -0.071643, -0.130052, 0.10044, -0.411265, 0.06686, -0.1855, -0.001998, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.125331, 0.077657, 0.077657, 0.097933, 0.097933, 0.085078, 0.131168, 0.133332, 0.094054, 0.09645, 0.097933, 0.097933, 0.077657, 0.077657]"
O=C(c1cccnc1)N1c2ccccc2S(=O)c2ccccc21,"[-0.588149, 0.536683, -0.0987, -0.04436, -0.125467, 0.114031, -0.402469, 0.087603, -0.214826, 0.169082, -0.153013, -0.066875, -0.087931, -0.08853, -0.121782, 0.597967, -0.688654, -0.12513, -0.084342, -0.088939, -0.057801, -0.161753, 0.152334, 0.133486, 0.137766, 0.098711, 0.11771, 0.144619, 0.124202, 0.124881, 0.130161, 0.131201, 0.125864, 0.124768, 0.14765]"
Clc1cc(C([NH+]2CCOCC2)C#Cc2ccccc2)c(O)cc1,"[-0.153954, 0.12692, -0.173973, -0.079884, 0.115996, -0.002103, -0.091805, 0.040735, -0.33656, 0.041521, -0.088629, -0.15026, -0.08867, 0.11527, -0.124286, -0.096692, -0.085595, -0.096039, -0.125107, 0.293382, -0.510506, -0.222143, -0.126103, 0.139869, 0.144597, 0.325213, 0.126722, 0.120245, 0.080363, 0.100896, 0.099838, 0.079356, 0.120554, 0.136865, 0.118514, 0.115479, 0.112656, 0.115775, 0.11902, 0.464114, 0.157839, 0.140569]"
N#CCn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,"[-0.489309, 0.349093, -0.098033, -0.00213, -0.432537, 0.297449, -0.208863, 1.157471, -0.630262, -0.630262, -0.301599, -0.008877, -0.143982, -0.120027, -0.143982, -0.008877, 0.010176, -0.158642, 0.086663, -0.109746, 0.545265, -0.599944, 0.188318, 0.188318, 0.078498, 0.078498, 0.085706, 0.085706, 0.071054, 0.071054, 0.085706, 0.085706, 0.078498, 0.078498, 0.148603, 0.158282, 0.158512]"
CCOc1ccc(C2CCC(C(C)=O)C(=O)C2)cc1,"[-0.367132, 0.124987, -0.297024, 0.256574, -0.240803, -0.120645, 0.040656, 0.011708, -0.153889, -0.121686, -0.24095, 0.585241, -0.490417, -0.581826, 0.543535, -0.55828, -0.304245, -0.12896, -0.22431, 0.116419, 0.116419, 0.116419, 0.062348, 0.062348, 0.127639, 0.111263, 0.06492, 0.082156, 0.082156, 0.090909, 0.090909, 0.144926, 0.162088, 0.162088, 0.162088, 0.136735, 0.136735, 0.111263, 0.127639]"
CC(C#N)Cn1cc(I)cn1,"[-0.358292, 0.018093, 0.356605, -0.538995, -0.099547, 0.194796, -0.107317, -0.075355, -0.063554, -0.02426, -0.387519, 0.127002, 0.127002, 0.127002, 0.129034, 0.125528, 0.125528, 0.175345, 0.148903]"
CCn1c(-c2ccccc2OC)c(Cl)nc(Cl)c1=O,"[-0.35214, 0.027293, -0.039785, 0.10317, -0.10594, -0.098617, -0.129934, -0.054491, -0.230945, 0.228955, -0.216044, -0.125122, 0.165241, -0.090331, -0.346046, 0.176149, -0.076233, 0.414666, -0.621537, 0.121398, 0.121398, 0.121398, 0.098993, 0.098993, 0.123349, 0.112813, 0.115664, 0.133529, 0.108052, 0.108052, 0.108052]"
CCOC(=O)C(CC(F)(F)F)=C(N)C(F)(F)F,"[-0.368349, 0.129265, -0.265475, 0.564238, -0.652294, -0.221834, -0.359404, 0.794094, -0.265117, -0.265117, -0.265117, 0.127714, -0.552277, 0.739009, -0.241245, -0.241245, -0.241245, 0.1163, 0.1163, 0.1163, 0.06423, 0.06423, 0.167479, 0.167479, 0.38604, 0.38604]"
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]"
Cn1nc(-c2cc(C(C)(C)O)nc(N)c2C#N)c2c(Cl)cccc12,"[-0.247571, 0.176194, -0.384949, 0.117867, 0.109639, -0.273751, 0.245947, 0.379859, -0.427005, -0.427953, -0.650127, -0.491667, 0.45514, -0.645298, -0.197117, 0.35076, -0.544241, -0.13695, 0.1408, -0.102934, -0.193651, -0.056665, -0.183508, 0.110611, 0.124446, 0.125494, 0.139825, 0.135684, 0.129794, 0.119339, 0.122863, 0.123601, 0.13233, 0.119625, 0.448401, 0.386507, 0.375633, 0.140099, 0.119761, 0.13317]"
N#CCCCn1nc(Br)nc1Br,"[-0.572451, 0.398905, -0.185293, -0.13555, -0.057991, 0.140505, -0.39018, 0.331818, -0.030551, -0.526465, 0.2635, 0.00685, 0.161047, 0.161047, 0.096477, 0.096477, 0.120928, 0.120928]"
O=C(C1CCCCn2nnnc21)N1CCC2(CC1)[NH2+]CCNC2=O,"[-0.652647, 0.50115, -0.175681, -0.137302, -0.125836, -0.148688, -0.05312, 0.113399, -0.18613, -0.130551, -0.374108, 0.270609, -0.147769, -0.013395, -0.233373, 0.149107, -0.233373, -0.013395, -0.231704, -0.03637, 0.00205, -0.389622, 0.500169, -0.645506, 0.153188, 0.094154, 0.094154, 0.086963, 0.086963, 0.093506, 0.093506, 0.112309, 0.112309, 0.090451, 0.090451, 0.132714, 0.132714, 0.132714, 0.132714, 0.090451, 0.090451, 0.367899, 0.367899, 0.12906, 0.12906, 0.099498, 0.099498, 0.379461]"
O([C@@H](C(=C)C)CC(=C)C)C[n+]1c(C=NO)n(C)cc1,"[-0.321293, 0.154675, 0.141072, -0.386814, -0.380098, -0.234669, 0.220532, -0.437934, -0.380294, 0.130191, -0.051749, 0.207949, -0.071034, -0.057921, -0.404094, 0.068189, -0.23494, -0.083755, -0.06677, 0.067092, 0.128878, 0.142989, 0.123049, 0.117743, 0.109464, 0.09645, 0.101702, 0.140366, 0.136312, 0.117249, 0.122088, 0.112636, 0.120763, 0.118404, 0.165612, 0.458215, 0.124565, 0.134368, 0.155437, 0.199566, 0.195809]"
Cc1nnc(Sc2c(F)cc(C(=O)[O-])cc2F)o1,"[-0.453417, 0.477154, -0.38405, -0.351866, 0.307073, 0.04041, -0.194608, 0.302615, -0.142718, -0.245575, 0.029318, 0.692649, -0.802377, -0.802944, -0.245575, 0.302615, -0.142718, -0.209712, 0.170132, 0.170132, 0.170132, 0.156664, 0.156664]"
CC(C)(C)C(=O)Nc1ncc(F)c(C#N)c1I,"[-0.378933, 0.14761, -0.378933, -0.378933, 0.569054, -0.591174, -0.424965, 0.36868, -0.316746, -0.008084, 0.228356, -0.122747, -0.037158, 0.310363, -0.42622, -0.096003, 0.038608, 0.119097, 0.119097, 0.119097, 0.119097, 0.119097, 0.119097, 0.119097, 0.119097, 0.119097, 0.270482, 0.154874]"
CCc1cc(Br)c(OC(C)=O)c(C(=O)[O-])c1,"[-0.322126, -0.117613, 0.122524, -0.178527, 0.012344, -0.098143, 0.191372, -0.311856, 0.74241, -0.510314, -0.634282, -0.125259, 0.694753, -0.75799, -0.824007, -0.146067, 0.103963, 0.103963, 0.103963, 0.085011, 0.085011, 0.140196, 0.172992, 0.172992, 0.172992, 0.121696]"
O=C([O-])CCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,"[-0.853036, 0.751113, -0.814098, -0.271674, -0.097389, -0.095899, 0.251059, -0.473087, 0.040984, 0.49099, -0.700595, -0.235577, -0.230892, 0.483103, -0.650569, -0.036156, 0.014519, -0.074032, 0.071232, -0.142846, -0.090821, -0.103258, -0.090821, -0.142846, 0.120609, 0.120609, 0.107512, 0.107512, 0.400182, 0.384446, 0.111213, 0.111213, 0.109034, 0.106412, 0.106407, 0.106412, 0.109034]"
C[NH+]1CC2c3sc(Br)cc3C[NH+](C)C2C1,"[-0.241315, 0.04942, -0.066514, -0.071819, -0.053056, 0.070019, -0.00161, -0.059387, -0.205879, 0.034676, -0.060603, 0.019982, -0.252267, 0.077959, -0.109331, 0.143587, 0.143587, 0.143587, 0.348008, 0.135763, 0.135763, 0.131551, 0.166115, 0.144207, 0.144207, 0.339858, 0.152475, 0.152475, 0.152475, 0.135974, 0.150046, 0.150046]"
[O-]C(=O)c1nnn(C2(C([O-])=O)OC(CO)C(O)C(O)C2O)c1,"[-0.811502, 0.698121, -0.815409, -0.003058, -0.31801, -0.154595, 0.091777, 0.164078, 0.62809, -0.75242, -0.754725, -0.339616, 0.099579, 0.065513, -0.576352, 0.135058, -0.612416, 0.143702, -0.593499, 0.086517, -0.56192, -0.068073, 0.057113, 0.068858, 0.062043, 0.441625, 0.054077, 0.405983, 0.065269, 0.448159, 0.077485, 0.403596, 0.164954]"
CCC(NC(=O)CC(O)c1ccc(Cl)cc1)c1c(C)nn(C)c1C,"[-0.323023, -0.136725, 0.164288, -0.447995, 0.617315, -0.71831, -0.33652, 0.245814, -0.628119, 0.018944, -0.116298, -0.161189, 0.149048, -0.158023, -0.161189, -0.116298, -0.203966, 0.220948, -0.381812, -0.526758, 0.176532, -0.246142, 0.145352, -0.386912, 0.103233, 0.103233, 0.103233, 0.079179, 0.079179, 0.064772, 0.333067, 0.1396, 0.1396, 0.037108, 0.434495, 0.119716, 0.134636, 0.134636, 0.119716, 0.131732, 0.131732, 0.131732, 0.126274, 0.126274, 0.126274, 0.137206, 0.137206, 0.137206]"
O=c1n2ncn(Cc3ccccc3)c2nc2c1cccc2,"[-0.619673, 0.507343, -0.032442, -0.345221, 0.148948, -0.069724, -0.061942, 0.064633, -0.141276, -0.091127, -0.10294, -0.091033, -0.150848, 0.39358, -0.54657, 0.260308, -0.164914, -0.073918, -0.114546, -0.049281, -0.177393, 0.190163, 0.111204, 0.127425, 0.107009, 0.109774, 0.109681, 0.109078, 0.116617, 0.115982, 0.118523, 0.115265, 0.127313]"
CC1(C)COCC2(CCC[NH2+]C2)[NH+]1Cc1ccccc1,"[-0.427781, 0.289324, -0.430296, -0.03096, -0.285712, -0.047322, 0.166325, -0.234688, -0.142494, -0.013446, -0.182553, -0.117128, -0.11305, -0.090761, 0.077912, -0.140733, -0.096543, -0.088851, -0.097637, -0.135411, 0.137068, 0.137068, 0.137068, 0.137068, 0.137068, 0.137068, 0.096446, 0.096446, 0.115287, 0.115287, 0.119383, 0.119383, 0.107227, 0.107227, 0.113143, 0.113143, 0.379616, 0.379616, 0.146456, 0.146456, 0.321265, 0.137844, 0.137844, 0.118276, 0.111217, 0.108343, 0.111217, 0.118276]"
C[S@](=O)(=NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1,"[-0.549064, 1.172871, -0.637596, -0.794598, 1.280039, -0.678142, -0.678142, -0.209157, -0.052713, -0.179256, 0.071869, -0.03535, 0.139019, -0.104665, -0.078636, -0.083143, -0.058831, -0.083143, -0.078636, 0.218016, 0.218016, 0.218016, 0.156837, 0.179012, 0.133053, 0.128567, 0.124141, 0.128567, 0.133053]"
C[NH2+]C1CCN(c2cnn(CCOC)c2)C(C)C1,"[-0.203931, -0.181485, 0.152333, -0.219749, -0.011831, -0.248047, 0.084395, -0.116026, -0.432373, 0.2004, -0.096625, 0.046681, -0.302165, -0.129549, -0.19453, 0.179501, -0.398818, -0.253465, 0.134287, 0.134287, 0.134287, 0.364103, 0.364103, 0.082386, 0.103274, 0.103274, 0.07856, 0.07856, 0.135766, 0.108059, 0.108059, 0.064033, 0.064033, 0.094485, 0.094485, 0.094485, 0.160754, 0.059641, 0.117107, 0.117107, 0.117107, 0.10652, 0.10652]"
C[NH2+]C1CCCc2c1nnc1cc(CC(C)C)nn21,"[-0.199177, -0.163651, 0.099026, -0.1901, -0.107837, -0.199399, 0.169086, 0.022694, -0.151271, -0.274589, 0.246804, -0.349628, 0.256574, -0.228114, 0.144379, -0.36784, -0.36784, -0.3954, 0.126369, 0.126739, 0.126739, 0.126739, 0.359187, 0.359187, 0.11806, 0.107029, 0.107029, 0.092799, 0.092799, 0.120969, 0.120969, 0.18693, 0.106977, 0.106977, 0.042594, 0.104698, 0.104698, 0.104698, 0.104698, 0.104698, 0.104698]"
O=C1O[C@@H](c2cc(OC)ccc2)C[C@]23OO[C@](C)(C=C12)[C@@H](C)O3,"[-0.629088, 0.645397, -0.308725, 0.181396, 0.063735, -0.273976, 0.272769, -0.251877, -0.129064, -0.249197, -0.05488, -0.180356, -0.317218, 0.417878, -0.226452, -0.175705, 0.24032, -0.405906, -0.082633, -0.198077, 0.178213, -0.399097, -0.386022, 0.08624, 0.144091, 0.106278, 0.106278, 0.106278, 0.130628, 0.110035, 0.111988, 0.153213, 0.153213, 0.14578, 0.14578, 0.14578, 0.17028, 0.071151, 0.127184, 0.127184, 0.127184]"
C=C1C[C@]23CC[C@H]4C(CO)(CO)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1C3,"[-0.460196, 0.155875, -0.239335, 0.130617, -0.176863, -0.165082, -0.059721, 0.035501, 0.072039, -0.606075, 0.072039, -0.606075, -0.249838, 0.283022, -0.671162, -0.264396, 0.147971, -0.387689, -0.071927, -0.150617, -0.145156, -0.016998, -0.216841, 0.136871, 0.136871, 0.095541, 0.095541, 0.073665, 0.073665, 0.073289, 0.073289, 0.05499, 0.061454, 0.061454, 0.413237, 0.061454, 0.061454, 0.413237, 0.084152, 0.084152, 0.024278, 0.434574, 0.088157, 0.088157, 0.111096, 0.111096, 0.111096, 0.04881, 0.072437, 0.072437, 0.070101, 0.070101, 0.062907, 0.085672, 0.085672]"
C[NH+]1CCC(C#N)(c2c(F)cccc2Cl)CC1,"[-0.256275, 0.073246, -0.048619, -0.218615, 0.115316, 0.301264, -0.495802, -0.134992, 0.263669, -0.136821, -0.23263, -0.031254, -0.188947, 0.136087, -0.088065, -0.218615, -0.048619, 0.145279, 0.145279, 0.145279, 0.343815, 0.125077, 0.125077, 0.124818, 0.124818, 0.159663, 0.130432, 0.140345, 0.124818, 0.124818, 0.125077, 0.125077]"
c1ccc(C(c2ccccc2)[NH+]2CC3(CC[NH2+]C3)C2)cc1,"[-0.098399, -0.088016, -0.147002, 0.041202, 0.014965, 0.044453, -0.153179, -0.083963, -0.104401, -0.086969, -0.144384, -0.029184, -0.0983, 0.12719, -0.209776, 0.00362, -0.188223, -0.072099, -0.104567, -0.151634, -0.08302, 0.109108, 0.110592, 0.127199, 0.117894, 0.127199, 0.110592, 0.109108, 0.110592, 0.127199, 0.321101, 0.141574, 0.141574, 0.110871, 0.110871, 0.105406, 0.105406, 0.37252, 0.37252, 0.129707, 0.129707, 0.141574, 0.141574, 0.127199, 0.110592]"
Fc1c(N2C[C@@H]([NH3+])CC2)cc2n(C3CC3)c(=O)n(N)c(=O)c2c1,"[-0.14557, 0.185286, 0.119763, -0.087673, -0.100971, 0.207526, -0.490287, -0.211316, -0.015068, -0.305598, 0.199256, -0.170559, 0.100262, -0.2498, -0.241026, 0.569322, -0.637829, -0.072269, -0.582171, 0.4846, -0.626112, -0.17065, -0.196533, 0.093912, 0.099768, 0.086107, 0.397868, 0.416305, 0.405982, 0.108746, 0.111585, 0.080623, 0.086522, 0.122284, 0.089244, 0.129097, 0.131746, 0.132074, 0.128337, 0.33366, 0.333765, 0.149789]"
Cc1ccccc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.392673, 0.147723, -0.151959, -0.071513, -0.10081, -0.093636, -0.112381, 0.560265, -0.72297, -0.088018, -0.167877, -0.001259, -0.218936, 0.692158, -0.679538, -0.357849, 0.456589, -0.431828, -0.431828, -0.431828, -0.034421, 0.126798, 0.126798, 0.126798, 0.120494, 0.114384, 0.118678, 0.11738, 0.12192, 0.101009, 0.101009, 0.078544, 0.078544, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.125499, 0.08537, 0.08537]"
COc1ccc(S(=O)(=O)NC(CC(=O)[O-])C(C)C)cc1,"[-0.137124, -0.221041, 0.293722, -0.203041, -0.050401, -0.16169, 1.220173, -0.678772, -0.684904, -0.574741, 0.179183, -0.350603, 0.748511, -0.815387, -0.869245, 0.076573, -0.359954, -0.357195, -0.035384, -0.227285, 0.108822, 0.118828, 0.109434, 0.14651, 0.122737, 0.355861, 0.05178, 0.122678, 0.115695, 0.058131, 0.095855, 0.106985, 0.104085, 0.106994, 0.111869, 0.102531, 0.125955, 0.143858]"
COC(=O)c1c(Cl)cccc1Oc1cc(OC)nc(OC)n1,"[-0.127017, -0.22557, 0.622554, -0.582727, -0.224723, 0.154894, -0.102678, -0.167123, -0.036633, -0.198995, 0.267709, -0.250822, 0.490323, -0.464848, 0.510713, -0.219272, -0.126041, -0.643099, 0.607623, -0.255694, -0.112151, -0.562996, 0.116877, 0.116877, 0.116877, 0.144828, 0.129164, 0.156945, 0.192655, 0.111291, 0.111291, 0.111291, 0.112825, 0.112825, 0.112825]"
CCCCC(CC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,"[-0.328154, -0.071694, -0.127561, -0.145478, -0.114959, -0.089663, -0.323414, 0.580401, -0.52896, -0.418876, 0.330729, -0.177033, 0.391372, -0.609225, 0.047038, -0.346368, 0.003657, 0.492845, -0.495253, 0.403837, -0.415642, -0.319663, 0.403837, -0.415642, -0.495253, 0.096371, 0.096371, 0.096371, 0.06372, 0.06372, 0.069368, 0.069368, 0.07501, 0.07501, 0.102175, 0.07705, 0.07705, 0.106187, 0.106187, 0.106187, 0.2894, 0.175174, 0.143535, 0.143535, 0.143535, 0.163196, 0.143535, 0.143535, 0.143535]"
O=C([O-])CC1Nc2cc(Cl)cc(Cl)c2NC1=O,"[-0.855565, 0.737917, -0.812953, -0.327961, 0.071831, -0.435783, 0.188577, -0.279325, 0.17316, -0.139618, -0.273582, 0.083284, -0.094377, 0.063456, -0.389164, 0.565532, -0.628082, 0.131135, 0.131135, 0.074932, 0.353312, 0.15983, 0.153446, 0.348863]"
O=C(N1CCCC1)N1CC2(CC[NH+](Cc3ccoc3)C2)C1,"[-0.723696, 0.583426, -0.199177, -0.003503, -0.133806, -0.132195, -0.009849, -0.261615, -0.071481, 0.127939, -0.197753, -0.032603, 0.001693, -0.065533, -0.017299, -0.258882, 0.023681, -0.139424, -0.028975, -0.08578, -0.091288, 0.069162, 0.069162, 0.080178, 0.080178, 0.080178, 0.080178, 0.069162, 0.069162, 0.093745, 0.093745, 0.107202, 0.107202, 0.115225, 0.115225, 0.337007, 0.132378, 0.132378, 0.160075, 0.130398, 0.150853, 0.127919, 0.127919, 0.093745, 0.093745]"
Cc1cc(C)n(-c2cc(-n3nc(C)cc3C)ncn2)n1,"[-0.389424, 0.304924, -0.358128, 0.233732, -0.405633, 0.042267, 0.389354, -0.326642, 0.389354, 0.042267, -0.479654, 0.304924, -0.389424, -0.358128, 0.233732, -0.405633, -0.488722, 0.31908, -0.488722, -0.479654, 0.136187, 0.136187, 0.136187, 0.174252, 0.146155, 0.146155, 0.146155, 0.153031, 0.136187, 0.136187, 0.136187, 0.174252, 0.146155, 0.146155, 0.146155, 0.114547]"
O=C([O-])c1nnsc1SCc1ccccc1,"[-0.804843, 0.690915, -0.747709, 0.00433, -0.156804, -0.218299, 0.197403, -0.060938, -0.027851, -0.178368, 0.09827, -0.150748, -0.094051, -0.107298, -0.094051, -0.150748, 0.124822, 0.124822, 0.113697, 0.108165, 0.107423, 0.108165, 0.113697]"
CN1CC(C2CC2)c2sc(Br)cc21,"[-0.224589, -0.182479, -0.049038, 0.010718, -0.036773, -0.244074, -0.23938, -0.126101, 0.046392, 0.003831, -0.072916, -0.242059, 0.123559, 0.103608, 0.103608, 0.103608, 0.077844, 0.077844, 0.07398, 0.084412, 0.111555, 0.111555, 0.111555, 0.111555, 0.161785]"
COCc1ccc(C(=O)N2CCC(C)(O)C(C)C2)s1,"[-0.13574, -0.278899, 0.038559, 0.013988, -0.174851, -0.113335, -0.122074, 0.503282, -0.701361, -0.120444, -0.014358, -0.256075, 0.372379, -0.436732, -0.682458, -0.026413, -0.347847, -0.062751, 0.05026, 0.095883, 0.095883, 0.095883, 0.078948, 0.078948, 0.130336, 0.142664, 0.083971, 0.083971, 0.107615, 0.107615, 0.12383, 0.12383, 0.12383, 0.443497, 0.074997, 0.110728, 0.110728, 0.110728, 0.085491, 0.085491]"
CC1CCC(CNC(=O)c2n[nH]c3ccccc23)=[N+]1C,"[-0.396914, 0.151448, -0.165181, -0.236745, 0.31495, -0.085777, -0.372811, 0.552505, -0.68202, -0.025707, -0.241953, -0.12863, 0.154644, -0.181587, -0.083647, -0.114314, -0.115998, -0.043171, 0.061162, -0.264169, 0.129201, 0.129201, 0.129201, 0.083849, 0.103455, 0.103455, 0.159293, 0.159293, 0.134691, 0.134691, 0.33546, 0.369727, 0.136208, 0.112602, 0.11177, 0.113992, 0.152608, 0.152608, 0.152608]"
O=C(ON=C(N)c1nonc1N)c1ccc(C)cc1,"[-0.611231, 0.584482, -0.157082, -0.360787, 0.397315, -0.647653, -0.010802, -0.177878, 0.070865, -0.414429, 0.370986, -0.644313, -0.094509, -0.077024, -0.16115, 0.190647, -0.383245, -0.16115, -0.077024, 0.377393, 0.377393, 0.384767, 0.384767, 0.110356, 0.121131, 0.125563, 0.125563, 0.125563, 0.121131, 0.110356]"
Cc1noc(C)c1C(C)NS(=O)(=O)c1cccc(-n2cnnn2)c1,"[-0.3897, 0.2642, -0.39177, -0.094755, 0.291001, -0.412825, -0.206441, 0.247059, -0.396704, -0.57617, 1.215207, -0.630192, -0.650589, -0.090047, -0.076123, -0.052938, -0.135825, 0.154863, 0.111051, 0.105621, -0.325517, -0.117252, -0.128816, -0.143576, 0.145536, 0.145536, 0.145536, 0.151476, 0.151476, 0.151476, 0.056728, 0.119035, 0.119035, 0.119035, 0.357481, 0.132181, 0.136892, 0.161968, 0.199809, 0.137039]"
CCCCCC(CC)n1ccc(=O)c(O)c1CC,"[-0.331244, -0.074032, -0.125134, -0.122242, -0.197946, 0.09819, -0.130734, -0.324054, -0.024304, 0.035033, -0.305196, 0.345723, -0.722249, 0.079959, -0.50859, 0.085709, -0.130561, -0.315858, 0.096492, 0.096492, 0.096492, 0.06195, 0.06195, 0.070295, 0.070295, 0.072887, 0.072887, 0.085352, 0.085352, 0.072558, 0.084836, 0.084836, 0.105035, 0.105035, 0.105035, 0.129416, 0.150232, 0.435372, 0.09921, 0.09921, 0.108769, 0.108769, 0.108769]"
C#CCC(C)[NH2+]C1CC[NH+](Cc2ccccc2Br)CC1,"[-0.430238, 0.033083, -0.175277, 0.197482, -0.400378, -0.270306, 0.171419, -0.218076, -0.028444, -0.001874, -0.099087, 0.025324, -0.132536, -0.092936, -0.070212, -0.143026, 0.061542, -0.114885, -0.028444, -0.218076, 0.280941, 0.140074, 0.140074, 0.09409, 0.13205, 0.13205, 0.13205, 0.355482, 0.355482, 0.096502, 0.125546, 0.125546, 0.118105, 0.118105, 0.317441, 0.132459, 0.132459, 0.147863, 0.117043, 0.121593, 0.132689, 0.118105, 0.118105, 0.125546, 0.125546]"
s1c2c(nc1[NH+]=C(N(CC)CC)C)ccc(OC(F)(F)F)c2,"[0.015273, 0.004956, 0.177827, -0.42952, 0.331556, -0.378668, 0.476105, -0.049366, 0.000888, -0.356187, -0.009377, -0.350231, -0.471614, -0.129885, -0.192528, 0.264986, -0.40651, 0.96296, -0.263085, -0.254169, -0.263288, -0.223926, 0.363468, 0.109032, 0.107839, 0.116732, 0.118318, 0.129306, 0.11682, 0.119723, 0.116755, 0.113356, 0.129484, 0.176074, 0.175456, 0.18232, 0.141402, 0.153782, 0.173937]"
Oc1ccc(Cl)cc1C=C[C@@]12C[N@@H+]3C[N@@H+](C[N@@H+](C3)C1)C2,"[-0.530635, 0.283292, -0.229659, -0.137199, 0.123023, -0.160706, -0.195469, -0.003352, -0.109492, -0.143583, 0.110813, -0.14231, -0.002848, -0.002232, -0.002848, -0.002232, -0.002848, -0.002232, -0.14231, -0.14231, 0.461231, 0.149683, 0.132107, 0.135975, 0.119953, 0.137044, 0.166126, 0.166126, 0.391252, 0.188106, 0.188106, 0.391252, 0.188106, 0.188106, 0.391252, 0.188106, 0.188106, 0.166126, 0.166126, 0.166126, 0.166126]"
N#CCn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c12,"[-0.485515, 0.346256, -0.084091, -0.115504, 0.596852, -0.616133, -0.222677, -0.076496, 0.181835, -0.231775, -0.204378, 0.021574, -0.180763, 0.478264, -0.578032, -0.035166, -0.16102, 0.230605, -0.19626, -0.054246, -0.111526, -0.102147, -0.076945, 0.095143, 0.185142, 0.185142, 0.129221, 0.129221, 0.153479, 0.149325, 0.129663, 0.154179, 0.117294, 0.120715, 0.128763]"
COC(C)(C)c1noc(C=Cc2c(F)cccc2F)n1,"[-0.120923, -0.3446, 0.330995, -0.427482, -0.427482, 0.285752, -0.33596, -0.079991, 0.435843, -0.219755, -0.008798, -0.151279, 0.281248, -0.149325, -0.258519, -0.021501, -0.258519, 0.281248, -0.149325, -0.508723, 0.098968, 0.098968, 0.098968, 0.135867, 0.135867, 0.135867, 0.135867, 0.135867, 0.135867, 0.16739, 0.135488, 0.154772, 0.122566, 0.154772]"
CC(c1nccs1)N(C)C(=O)c1ccc(C#CC(C)(C)O)o1,"[-0.388022, 0.11619, 0.136466, -0.419519, 0.042587, -0.219942, 0.077116, -0.125898, -0.222757, 0.457926, -0.667372, 0.078892, -0.174275, -0.218409, 0.285667, -0.18029, -0.08741, 0.478214, -0.435534, -0.435534, -0.673, -0.185887, 0.130839, 0.130839, 0.130839, 0.101776, 0.126894, 0.18698, 0.119521, 0.119521, 0.119521, 0.177651, 0.173219, 0.132135, 0.132135, 0.132135, 0.132135, 0.132135, 0.132135, 0.450379]"
CN(C)C(=O)c1c(O)cccc1I,"[-0.220277, -0.06741, -0.220277, 0.507006, -0.687397, -0.209021, 0.331354, -0.523323, -0.241653, -0.03916, -0.170857, 0.057434, -0.082645, 0.117137, 0.117137, 0.117137, 0.117137, 0.117137, 0.117137, 0.468993, 0.150519, 0.11805, 0.125841]"
NC(=[NH2+])[C@@]1([C@H]2C=CC=CC2)CC2=CC=C(N)C[C@@]2(F)C1,"[-0.634827, 0.52777, -0.615747, 0.029606, -0.007119, -0.12282, -0.108637, -0.139425, -0.08602, -0.15768, -0.201791, -0.079594, -0.105986, -0.36868, 0.32264, -0.706543, -0.312713, 0.34575, -0.261727, -0.292653, 0.408525, 0.408525, 0.404566, 0.404566, 0.075533, 0.092149, 0.107218, 0.105571, 0.097675, 0.089383, 0.089383, 0.100547, 0.100547, 0.118405, 0.123434, 0.368839, 0.368839, 0.133734, 0.133734, 0.122511, 0.122511]"
COc1ccc(-c2noc(C(C)OC)n2)c(OC)c1,"[-0.132778, -0.224884, 0.315423, -0.275517, -0.042009, -0.14509, 0.345558, -0.345309, -0.091242, 0.371942, 0.16621, -0.401073, -0.315083, -0.126767, -0.520533, 0.27729, -0.212308, -0.131685, -0.370317, 0.109673, 0.109673, 0.109673, 0.13819, 0.111015, 0.092281, 0.132646, 0.132646, 0.132646, 0.099802, 0.099802, 0.099802, 0.111859, 0.111859, 0.111859, 0.154743]"
CC(NCc1csc(Br)c1)c1nnc2ccccn12,"[-0.377906, 0.134016, -0.486751, -0.007711, 0.093895, -0.242474, 0.082243, 0.00544, -0.067862, -0.219792, 0.220439, -0.345961, -0.449113, 0.30211, -0.186153, -0.04255, -0.14587, 0.012901, -0.04088, 0.122227, 0.128324, 0.124544, 0.06416, 0.281771, 0.066104, 0.075137, 0.17186, 0.156072, 0.156407, 0.127992, 0.140427, 0.146955]"
[O-]C(=O)[C@]1(C)[C@H]2[C@@](C)([C@@H](C[C@@H](O)C(C=C)=C)C(=C)CC2)CCC1,"[-0.83707, 0.688165, -0.833531, 0.033417, -0.364308, -0.049428, 0.138144, -0.373164, -0.063584, -0.20652, 0.216192, -0.61935, 0.080094, -0.071423, -0.322515, -0.387711, 0.147427, -0.433342, -0.16402, -0.147998, -0.185819, -0.105953, -0.161091, 0.102548, 0.10554, 0.109568, 0.054038, 0.111894, 0.106811, 0.112412, 0.056601, 0.08905, 0.084997, 0.034484, 0.422496, 0.099336, 0.135832, 0.137395, 0.13772, 0.141341, 0.135747, 0.129818, 0.086359, 0.079177, 0.074324, 0.073735, 0.072108, 0.067212, 0.065677, 0.064005, 0.063304, 0.069858]"
CC(OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)=C1CCOC1=O,"[-0.443286, 0.364012, -0.284122, 0.604904, -0.552551, 0.019607, -0.205083, 0.050653, -0.197324, 0.050653, -0.197324, 0.050653, -0.197324, -0.205083, -0.205083, -0.211068, -0.169759, 0.077397, -0.317745, 0.618871, -0.635157, 0.152968, 0.152968, 0.152968, 0.085483, 0.085483, 0.052876, 0.075056, 0.075056, 0.052876, 0.075056, 0.075056, 0.052876, 0.075056, 0.075056, 0.085483, 0.085483, 0.085483, 0.085483, 0.113555, 0.113555, 0.088141, 0.088141]"
Cc1nn2c(nc1=O)SCC2(O)c1ccccc1,"[-0.393327, 0.173955, -0.204416, -0.010604, 0.306109, -0.550534, 0.530878, -0.624931, 0.019239, -0.281666, 0.409754, -0.641497, -0.038739, -0.122407, -0.091619, -0.090804, -0.091619, -0.122407, 0.144689, 0.144689, 0.144689, 0.168718, 0.168718, 0.473986, 0.120608, 0.113663, 0.110601, 0.113663, 0.120608]"
Cc1nc(C)n(-c2cc(CCC(=O)[O-])ccc2Cl)c1C,"[-0.363639, 0.160311, -0.653518, 0.354987, -0.424242, -0.118625, 0.117293, -0.203522, 0.121911, -0.14067, -0.282918, 0.754669, -0.824129, -0.876912, -0.129547, -0.14382, 0.065673, -0.101778, 0.087174, -0.375027, 0.121004, 0.121004, 0.121004, 0.143545, 0.143545, 0.143545, 0.142199, 0.089358, 0.089358, 0.113174, 0.113174, 0.116756, 0.136492, 0.12739, 0.12739, 0.12739]"
CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1,"[-0.160041, -0.350576, 0.452065, -0.49134, 0.495834, -0.561731, 1.225848, -0.649602, -0.649602, -0.209988, -0.04912, -0.233985, 0.353361, -0.638355, -0.233985, -0.04912, -0.701481, 0.563715, -0.393626, -0.157818, -0.618653, 0.094508, 0.094508, 0.094508, 0.34382, 0.1506, 0.366723, 0.126192, 0.144147, 0.376933, 0.376933, 0.144147, 0.126192, 0.33126, 0.095908, 0.095908, 0.095908]"
CN(CC(C)(C)C)S(=O)(=O)c1ccc(F)c(CN)c1,"[-0.215315, -0.245419, -0.076749, 0.243025, -0.386687, -0.386687, -0.386687, 1.14789, -0.637906, -0.637906, -0.132761, -0.049348, -0.211096, 0.268265, -0.14891, -0.028603, 0.058531, -0.748068, -0.105573, 0.114434, 0.114434, 0.114434, 0.085631, 0.085631, 0.107902, 0.107902, 0.107902, 0.107902, 0.107902, 0.107902, 0.107902, 0.107902, 0.107902, 0.136216, 0.16604, 0.065559, 0.065559, 0.309843, 0.309843, 0.141264]"
COc1cncc(N(C)C(=O)OC(C)(C)C)c1C#N,"[-0.137652, -0.190477, 0.222453, -0.059209, -0.323743, -0.005387, 0.164482, -0.182248, -0.216775, 0.702563, -0.634446, -0.332367, 0.457141, -0.436271, -0.436271, -0.436271, -0.12336, 0.33927, -0.486477, 0.116775, 0.116775, 0.116775, 0.122543, 0.114419, 0.124171, 0.124171, 0.124171, 0.128361, 0.128361, 0.128361, 0.128361, 0.128361, 0.128361, 0.128361, 0.128361, 0.128361]"
CN(C)c1ccc(C(=O)OC2(C3CCOC3)CC2)c(F)c1,"[-0.224848, -0.014089, -0.224848, 0.23585, -0.243381, -0.034479, -0.271737, 0.61978, -0.608607, -0.313939, 0.286674, -0.067932, -0.18278, 0.078582, -0.374542, 0.049484, -0.300638, -0.300638, 0.336129, -0.160381, -0.372453, 0.112172, 0.112172, 0.112172, 0.112172, 0.112172, 0.112172, 0.118598, 0.116207, 0.07951, 0.092758, 0.092758, 0.057069, 0.057069, 0.062581, 0.062581, 0.131023, 0.131023, 0.131023, 0.131023, 0.15254]"
O=C(CCS(=O)(=O)[O-])c1ccc(Cl)s1,"[-0.54095, 0.505182, -0.23983, -0.311868, 1.345886, -0.795316, -0.795316, -0.796888, -0.144644, -0.069444, -0.186344, 0.071609, -0.041714, 0.091808, 0.13563, 0.13563, 0.158187, 0.158187, 0.148579, 0.171615]"
CCOC(=O)c1cccc2[nH]c(S(N)(=O)=O)nc12,"[-0.372527, 0.129535, -0.301039, 0.622489, -0.613596, -0.130018, -0.10017, -0.092485, -0.147759, 0.159516, -0.293708, 0.155239, 1.223814, -0.789716, -0.623969, -0.623969, -0.490998, 0.15248, 0.120247, 0.120247, 0.120247, 0.072756, 0.072756, 0.127943, 0.124904, 0.150054, 0.390758, 0.418484, 0.418484]"
O=C(c1ccco1)N1c2ncccc2Oc2nc3ccccc3nc21,"[-0.535237, 0.509302, 0.025511, -0.131154, -0.189118, 0.085514, -0.131473, -0.223397, 0.23994, -0.389438, 0.089851, -0.142812, -0.124546, 0.137516, -0.196611, 0.327673, -0.438291, 0.171429, -0.162394, -0.084723, -0.084248, -0.163126, 0.166514, -0.392288, 0.25269, 0.175255, 0.163029, 0.156961, 0.103934, 0.135166, 0.161493, 0.126316, 0.117159, 0.117159, 0.126441]"
CC(=O)NC1CC(CCc2ccccc2)OC(c2cnn(C)c2C)C1,"[-0.486643, 0.670085, -0.761666, -0.44439, 0.181424, -0.2605, 0.204704, -0.187636, -0.163864, 0.11055, -0.158637, -0.099721, -0.121797, -0.097015, -0.167469, -0.388555, 0.205741, -0.15485, -0.039695, -0.46271, 0.183197, -0.252482, 0.141379, -0.383804, -0.269045, 0.153927, 0.15927, 0.163699, 0.349054, 0.058056, 0.103316, 0.112345, 0.039891, 0.08582, 0.084299, 0.085319, 0.087621, 0.11059, 0.104998, 0.105365, 0.103078, 0.107742, 0.044707, 0.13279, 0.137225, 0.130291, 0.120678, 0.141579, 0.135085, 0.134247, 0.108356, 0.104051]"
Clc1ncc(CN2[C]([C]([N+](=O)[O-])CSCC=C)NCC2)cc1,"[-0.143393, 0.295492, -0.420825, 0.075088, 0.033224, -0.072151, -0.122918, 0.325131, -0.114622, 0.603603, -0.59032, -0.593039, -0.173199, -0.188286, -0.134231, -0.019687, -0.322445, -0.319266, 0.012481, -0.044694, -0.072931, -0.182244, 0.118486, 0.100978, 0.100978, 0.121997, 0.121997, 0.101114, 0.101114, 0.098663, 0.133074, 0.133074, 0.362948, 0.093323, 0.093323, 0.098303, 0.098303, 0.134072, 0.157485]"
Cc1cc(C)c2c(c1)c(C(=O)C[NH2+]C1CC1)c(C)n2C,"[-0.368947, 0.156612, -0.249554, 0.100381, -0.368512, 0.015138, 0.018728, -0.222003, -0.280501, 0.462084, -0.566104, -0.144409, -0.175289, 0.101133, -0.258861, -0.255869, 0.243864, -0.419903, 0.020237, -0.233124, 0.116141, 0.116141, 0.116141, 0.113464, 0.119954, 0.119954, 0.119954, 0.102137, 0.14187, 0.14187, 0.359534, 0.359534, 0.119233, 0.134535, 0.134535, 0.134535, 0.134535, 0.152018, 0.152018, 0.152018, 0.12826, 0.12826, 0.12826]"
CC(C)n1c(=O)[nH]c(=O)c2c3c(cnc12)C(=O)CC(c1ccco1)C3,"[-0.394572, 0.237347, -0.394572, -0.217201, 0.673498, -0.652, -0.481727, 0.600113, -0.590758, -0.250655, 0.202733, -0.176608, 0.153254, -0.35544, 0.361347, 0.518671, -0.586067, -0.297281, -0.012544, 0.185519, -0.261654, -0.208473, 0.005145, -0.168725, -0.225425, 0.118244, 0.118244, 0.118244, 0.066285, 0.118244, 0.118244, 0.118244, 0.409849, 0.110967, 0.133779, 0.133779, 0.096522, 0.15969, 0.147118, 0.127594, 0.120514, 0.120514]"
COC(=O)NC1(NC(=O)OC)NC(=O)c2ccccc2N1,"[-0.122228, -0.295553, 0.762419, -0.657389, -0.597929, 0.705805, -0.597929, 0.762419, -0.657389, -0.295553, -0.122228, -0.522427, 0.596523, -0.695976, -0.195007, -0.067759, -0.153047, -0.045154, -0.221384, 0.268315, -0.480086, 0.109653, 0.109653, 0.109653, 0.38524, 0.38524, 0.109653, 0.109653, 0.109653, 0.350058, 0.109199, 0.111715, 0.1095, 0.139048, 0.383636]"
COc1ccc(C2=CC(c3ccccc3OC)n3nnnc3N2)cc1,"[-0.129467, -0.246874, 0.266105, -0.22671, -0.104346, 0.000497, 0.190335, -0.306508, 0.131184, -0.083711, -0.108983, -0.133708, -0.066248, -0.236746, 0.222106, -0.219271, -0.131849, -0.011087, -0.171385, -0.132081, -0.4536, 0.435052, -0.380998, -0.104346, -0.22671, 0.106779, 0.106779, 0.106779, 0.130271, 0.120351, 0.151035, 0.092003, 0.108229, 0.108942, 0.112695, 0.129072, 0.107062, 0.107062, 0.107062, 0.384607, 0.120351, 0.130271]"
Oc1c([NH+]=NC(=NNc2c(O)cccc2)C#N)cccc1,"[-0.505218, 0.298396, 0.05261, 0.002005, -0.104474, 0.125275, -0.108224, 0.001604, 0.039449, 0.279987, -0.502586, -0.243413, -0.039434, -0.119875, -0.1453, 0.256784, -0.421883, -0.158746, -0.121282, -0.036872, -0.240669, 0.46794, 0.328244, 0.331623, 0.472027, 0.157159, 0.115507, 0.121781, 0.138372, 0.159318, 0.121241, 0.118153, 0.160504]"
Nn1c(SCCS(N)(=O)=O)nnc1-c1ccc(Cl)cc1,"[-0.586735, 0.116269, 0.187102, -0.032463, -0.108087, -0.332249, 1.335268, -0.840988, -0.684047, -0.686476, -0.375532, -0.395718, 0.211823, 0.00811, -0.099694, -0.157672, 0.160931, -0.14082, -0.157326, -0.090297, 0.349764, 0.349764, 0.11409, 0.11409, 0.18301, 0.18301, 0.412743, 0.412743, 0.128817, 0.145875, 0.145875, 0.128817]"
CCC(CO)[NH2+]Cc1nn(C)nc1-c1ccccc1,"[-0.321602, -0.128206, 0.085747, 0.062026, -0.600717, -0.206617, -0.050905, 0.082746, -0.365262, 0.361464, -0.284391, -0.396328, 0.086024, 0.047276, -0.132638, -0.092144, -0.094082, -0.092144, -0.132638, 0.106973, 0.106973, 0.106973, 0.083116, 0.083116, 0.113336, 0.079578, 0.079578, 0.442876, 0.343214, 0.343214, 0.13735, 0.13735, 0.148672, 0.148672, 0.148672, 0.112836, 0.113592, 0.109865, 0.113592, 0.112836]"
CS(=O)(=O)Nc1cc(S(N)(=O)=O)c(OC2CC2)cn1,"[-0.568176, 1.352398, -0.672188, -0.679347, -0.614859, 0.384102, -0.18827, -0.165857, 1.292114, -0.808444, -0.648494, -0.663121, 0.215901, -0.252194, 0.15998, -0.271716, -0.257827, -0.000794, -0.372536, 0.199462, 0.228561, 0.218247, 0.400385, 0.170157, 0.406451, 0.411052, 0.083725, 0.133422, 0.125477, 0.13462, 0.123173, 0.124593]"
Cn1cncc(C2[NH2+]CCC2NC(=O)OC(C)(C)C)c1=O,"[-0.234246, -0.041122, 0.221063, -0.459495, 0.11696, -0.169366, 0.092883, -0.214351, 0.014823, -0.199002, 0.145883, -0.502471, 0.74707, -0.659809, -0.386113, 0.45556, -0.432589, -0.432589, -0.432589, 0.473501, -0.602784, 0.137606, 0.137606, 0.137606, 0.145578, 0.098212, 0.137635, 0.354832, 0.354832, 0.105675, 0.105675, 0.105783, 0.105783, 0.078089, 0.366174, 0.1253, 0.1253, 0.1253, 0.1253, 0.1253, 0.1253, 0.1253, 0.1253, 0.1253]"
O=C1NC(=O)C(=C2C(=O)Nc3ccc(Br)cc32)S1,"[-0.52084, 0.544447, -0.468758, 0.581033, -0.528025, -0.071258, -0.044251, 0.561391, -0.58687, -0.428383, 0.214885, -0.179801, -0.097024, 0.086809, -0.142967, -0.146205, -0.033412, -0.007609, 0.434948, 0.409364, 0.15035, 0.137627, 0.134548]"
Clc1ccc(OCCC2=NCCN2)cc1Cl,"[-0.128372, 0.056823, -0.110867, -0.230563, 0.280967, -0.259854, 0.08214, -0.260303, 0.437087, -0.612084, 0.013779, 0.009937, -0.464726, -0.271327, 0.110859, -0.111055, 0.142329, 0.144789, 0.066528, 0.066528, 0.129268, 0.129268, 0.073626, 0.073626, 0.065439, 0.065439, 0.336883, 0.163836]"
[NH3+]CCC(O)c1nnc(-c2cc(F)cnc2Cl)o1,"[-0.445781, 0.06181, -0.221919, 0.178941, -0.591836, 0.334361, -0.335535, -0.326172, 0.363384, -0.063281, -0.166631, 0.260546, -0.143782, 0.008673, -0.366385, 0.268362, -0.103956, -0.198056, 0.393494, 0.39188, 0.41286, 0.084819, 0.099185, 0.110331, 0.108837, 0.100243, 0.443032, 0.191294, 0.151283]"
Cc1cc(C)n2nc(SCCC(C)(C)C#N)nc2n1,"[-0.415094, 0.396349, -0.334219, 0.30783, -0.41705, 0.075383, -0.423503, 0.315792, -0.039464, -0.128088, -0.177109, 0.201257, -0.389514, -0.389514, 0.332686, -0.541138, -0.587577, 0.452079, -0.525576, 0.143016, 0.143016, 0.143016, 0.168636, 0.155516, 0.155516, 0.155516, 0.109047, 0.109047, 0.103978, 0.103978, 0.132698, 0.132698, 0.132698, 0.132698, 0.132698, 0.132698]"
O(N1CC2[NH+](Cc3[nH]c4c(cccc4)c3C2)CC1)C,"[-0.239557, -0.070057, -0.134923, 0.099666, -0.024344, -0.095287, 0.124471, -0.337712, 0.165588, -0.043164, -0.139489, -0.143785, -0.119159, -0.206406, -0.109072, -0.178197, -0.060142, -0.097473, -0.158805, 0.090509, 0.114581, 0.113053, 0.342453, 0.142007, 0.150895, 0.38136, 0.108377, 0.100715, 0.101771, 0.128614, 0.115869, 0.100415, 0.141054, 0.122803, 0.11081, 0.091196, 0.11539, 0.097414, 0.098562]"
COc1c(Br)c2c(c(OC)c1OC)C[NH2+]C(C)C2,"[-0.128299, -0.237365, 0.123804, -0.065008, -0.101318, 0.044119, -0.091726, 0.131473, -0.179965, -0.129836, 0.03285, -0.214749, -0.138961, -0.010811, -0.213634, 0.204456, -0.39678, -0.224273, 0.103512, 0.103512, 0.103512, 0.103507, 0.103507, 0.103507, 0.105416, 0.105416, 0.105416, 0.112969, 0.112969, 0.366945, 0.366945, 0.090093, 0.129182, 0.129182, 0.129182, 0.110624, 0.110624]"
O=c1nc(N2CCOCC2)[nH]nc1-c1cccs1,"[-0.666176, 0.542925, -0.620765, 0.478384, -0.13525, -0.071949, 0.050007, -0.354718, 0.050007, -0.071949, -0.211219, -0.168683, 0.054783, -0.037856, -0.14701, -0.116664, -0.180124, 0.075736, 0.105343, 0.105343, 0.077964, 0.077964, 0.077964, 0.077964, 0.105343, 0.105343, 0.362839, 0.131878, 0.135233, 0.167343]"
[NH3+]C(c1ccc(I)cc1O)C(F)(F)F,"[-0.448549, -0.030662, -0.076152, -0.105937, -0.160519, 0.096518, -0.098758, -0.280367, 0.311476, -0.497868, 0.732309, -0.238748, -0.238748, -0.238748, 0.398319, 0.398319, 0.398319, 0.184218, 0.125484, 0.128361, 0.171609, 0.470125]"
Cc1c(C#N)c(N)n(C(C)c2ccc(Cl)s2)c1C,"[-0.339413, 0.001368, -0.274601, 0.390599, -0.669946, 0.343369, -0.691279, -0.156695, 0.151616, -0.378854, -0.020547, -0.14734, -0.184393, 0.049439, -0.072823, 0.03358, 0.09233, -0.372433, 0.116696, 0.116696, 0.116696, 0.370261, 0.370261, 0.109852, 0.126879, 0.126879, 0.126879, 0.145198, 0.152625, 0.122367, 0.122367, 0.122367]"
S(=O)(=O)(c1c2oc(=O)cc(C)c2ccc1O)c1ccc(C)cc1,"[1.143205, -0.667532, -0.675342, -0.346419, 0.294656, -0.253438, 0.647997, -0.651305, -0.385542, 0.253926, -0.39087, -0.118342, -0.035021, -0.249486, 0.38157, -0.467691, -0.118569, -0.058496, -0.155613, 0.196311, -0.384839, -0.152501, -0.079619, 0.176639, 0.140819, 0.14618, 0.146391, 0.138387, 0.167378, 0.469786, 0.123103, 0.125485, 0.129304, 0.123574, 0.128052, 0.130352, 0.127512]"
O=C([O-])c1cncc(-c2c(F)cccc2Cl)c1,"[-0.819958, 0.698183, -0.810237, -0.091344, 0.104885, -0.411619, 0.070679, 0.038723, -0.123926, 0.273133, -0.151995, -0.237872, -0.039689, -0.186188, 0.133915, -0.11329, -0.081078, 0.097443, 0.107584, 0.153698, 0.126312, 0.137443, 0.125198]"
n1c(N)n(CCCc2ccccc2)c(CC(C)C)c1,"[-0.67593, 0.489935, -0.738883, -0.131261, -0.012673, -0.151586, -0.169211, 0.106514, -0.167515, -0.097231, -0.121279, -0.098959, -0.153555, 0.092112, -0.218864, 0.134504, -0.36052, -0.368292, -0.130434, 0.379553, 0.357726, 0.096646, 0.084727, 0.086618, 0.082839, 0.090155, 0.086295, 0.109054, 0.104427, 0.105778, 0.104763, 0.106739, 0.089429, 0.106262, 0.041294, 0.104631, 0.092564, 0.103864, 0.104141, 0.100262, 0.106728, 0.128632]"
Cc1csc(C[NH+]2Cc3c(C)cccc3C2C[NH3+])n1,"[-0.387863, 0.29297, -0.296818, 0.088501, 0.169433, -0.123148, -0.016389, -0.071246, -0.025323, 0.125575, -0.371858, -0.16677, -0.087715, -0.159542, -0.003865, 0.0718, -0.015578, -0.427755, -0.434949, 0.1307, 0.1307, 0.1307, 0.18712, 0.162872, 0.162872, 0.335881, 0.13215, 0.13215, 0.125345, 0.125345, 0.125345, 0.114948, 0.110022, 0.134412, 0.14645, 0.128907, 0.128907, 0.398572, 0.398572, 0.398572]"
FC(F)(F)C1=NNC(C(=O)Nc2ccc(C#N)cc2)(C)C1,"[-0.253413, 0.743648, -0.249164, -0.251776, -0.012149, -0.221502, -0.261708, 0.177426, 0.525442, -0.563181, -0.395015, 0.275581, -0.195899, -0.085113, 0.006485, 0.331796, -0.544758, -0.083178, -0.189747, -0.415869, -0.240761, 0.315467, 0.34546, 0.158078, 0.1363, 0.139057, 0.128933, 0.13951, 0.134782, 0.131454, 0.138939, 0.134875]"
CC([NH3+])c1ncc(-c2cccc(S(C)(=O)=O)c2)nn1,"[-0.393092, 0.15011, -0.466661, 0.316445, -0.355243, 0.098902, 0.151378, 0.033064, -0.086548, -0.067117, -0.064676, -0.113856, 1.209384, -0.558236, -0.685518, -0.685518, -0.113456, -0.190028, -0.246458, 0.137697, 0.137697, 0.137697, 0.118792, 0.402977, 0.402977, 0.402977, 0.14759, 0.130071, 0.130579, 0.13133, 0.213348, 0.213348, 0.213348, 0.146697]"
Cc1c(I)cccc1C([NH3+])C(F)(F)F,"[-0.382986, 0.111567, 0.00087, -0.091891, -0.1113, -0.071969, -0.143222, -0.017857, -0.041191, -0.432846, 0.727468, -0.239283, -0.239283, -0.239283, 0.134494, 0.134494, 0.134494, 0.127077, 0.122591, 0.134548, 0.166236, 0.405758, 0.405758, 0.405758]"
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]"
CCOc1cccc2nnc(NC(=O)NC(C)CC)n12,"[-0.375478, 0.121472, -0.260915, 0.379415, -0.309747, -0.01335, -0.234189, 0.327024, -0.439756, -0.408203, 0.446891, -0.498942, 0.720072, -0.706808, -0.492536, 0.228225, -0.397547, -0.129604, -0.327198, -0.175088, 0.122152, 0.122152, 0.122152, 0.083765, 0.083765, 0.170472, 0.133781, 0.154371, 0.339865, 0.354411, 0.050439, 0.116537, 0.116537, 0.116537, 0.076591, 0.076591, 0.102047, 0.102047, 0.102047]"
S([O-])(=O)(=O)OC[C@@H](NC(=O)[C@@H](CC)C)C([O-])=O,"[1.4566, -0.751438, -0.766557, -0.752842, -0.413141, 0.056425, 0.004133, -0.425204, 0.571949, -0.679648, -0.057227, -0.091468, -0.325461, -0.345938, 0.685769, -0.795491, -0.827559, 0.090941, 0.081738, 0.092123, 0.332289, 0.086913, 0.068179, 0.066004, 0.102074, 0.098577, 0.099756, 0.113974, 0.110677, 0.113852]"
CC(C)C1OCCCC1Nc1cc(Cl)ncn1,"[-0.363837, 0.055846, -0.363837, 0.114536, -0.337091, 0.066132, -0.165782, -0.176724, 0.092037, -0.390713, 0.464667, -0.370334, 0.367764, -0.121347, -0.550407, 0.318556, -0.544802, 0.106014, 0.106014, 0.106014, 0.059522, 0.106014, 0.106014, 0.106014, 0.05182, 0.061198, 0.061198, 0.087843, 0.087843, 0.086838, 0.086838, 0.080819, 0.32809, 0.179543, 0.097699]"
NC(=O)CSc1nc(=O)cc(N)n1Cc1ccccc1,"[-0.679017, 0.686458, -0.724884, -0.293392, -0.046302, 0.332802, -0.560486, 0.605281, -0.762244, -0.502826, 0.462083, -0.643462, -0.140295, -0.082978, 0.067327, -0.148863, -0.089319, -0.108026, -0.089319, -0.148863, 0.395448, 0.395448, 0.156153, 0.156153, 0.177377, 0.384713, 0.384713, 0.130269, 0.130269, 0.114062, 0.109689, 0.108278, 0.109689, 0.114062]"
Fc1c(C2N(C)N=C(c3c(O)cc(O)cc3)C2)cccc1,"[-0.146097, 0.243002, -0.078319, 0.09183, -0.065341, -0.247429, -0.434839, 0.249215, -0.153661, 0.33506, -0.518006, -0.396481, 0.368687, -0.570888, -0.2981, -0.074387, -0.249159, -0.123904, -0.117586, -0.074646, -0.231075, 0.079067, 0.113381, 0.116787, 0.101374, 0.462337, 0.167444, 0.478936, 0.141048, 0.108812, 0.117138, 0.118802, 0.117358, 0.108987, 0.114383, 0.146267]"
O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)c1ccco1,"[-0.635527, 0.503117, -0.375431, 0.160409, -0.072336, -0.360133, 0.10006, 0.244047, -0.438302, 0.245202, -0.41765, 0.072981, 0.050012, -0.167067, -0.024022, -0.149668, -0.11841, -0.149668, -0.024022, -0.16184, 0.037485, -0.165787, -0.197871, 0.060387, -0.138748, 0.363783, 0.136735, 0.098467, 0.116, 0.07502, 0.07502, 0.080285, 0.080285, 0.073465, 0.073465, 0.080285, 0.080285, 0.07502, 0.07502, 0.181492, 0.161159, 0.15746, 0.139539]"
CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(Cl)cc1,"[-0.354352, -0.036002, -0.350228, 1.098902, -0.656219, -0.632324, -0.214303, -0.164728, 0.2175, -0.304391, 0.238878, -0.392522, 0.588402, -0.662299, -0.059589, -0.091721, -0.151916, 0.160795, -0.142039, -0.147955, -0.088089, 0.139022, 0.12169, 0.117283, 0.136723, 0.120769, 0.140951, 0.118132, 0.190661, 0.171102, 0.326631, 0.137648, 0.146659, 0.142789, 0.13414]"
[O-][N+](=O)[C@@H]1C(=O)c2c(cccc2)/C1=N\c1c(C)cccc1,"[-0.40014, 0.624257, -0.394664, -0.20703, 0.44787, -0.460024, -0.069807, 0.00592, -0.08554, -0.042703, -0.06847, -0.055909, 0.234941, -0.361807, 0.155117, 0.076234, -0.361983, -0.153465, -0.119455, -0.096107, -0.183707, 0.199508, 0.112216, 0.132396, 0.127296, 0.13075, 0.12002, 0.12002, 0.12002, 0.113744, 0.106398, 0.110578, 0.12353]"
Cc1c(C(C)C)nn(-c2ccc(F)cc2)c1C(=O)[O-],"[-0.337999, -0.022634, 0.114918, 0.088691, -0.356961, -0.356961, -0.389271, 0.112165, 0.129735, -0.138307, -0.216098, 0.28572, -0.171433, -0.216098, -0.138307, -0.091323, 0.69778, -0.794461, -0.805629, 0.118504, 0.118504, 0.118504, 0.06139, 0.10573, 0.10573, 0.10573, 0.10573, 0.10573, 0.10573, 0.124004, 0.153592, 0.153592, 0.124004]"
C[NH2+]CC1CCCN1S(=O)(=O)c1c[nH]nc1C(C)(C)C,"[-0.199956, -0.126476, -0.075905, 0.120337, -0.172842, -0.137998, -0.006319, -0.337721, 1.184839, -0.636819, -0.636819, -0.303189, 0.026593, -0.068163, -0.344569, 0.172084, 0.225997, -0.383705, -0.383705, -0.383705, 0.135055, 0.135055, 0.135055, 0.353664, 0.353664, 0.105996, 0.105996, 0.080167, 0.094499, 0.094499, 0.08669, 0.08669, 0.081707, 0.081707, 0.156943, 0.372456, 0.112023, 0.112023, 0.112023, 0.112023, 0.112023, 0.112023, 0.112023, 0.112023, 0.112023]"
Cc1cn(C(=O)c2snnc2C)nc1-c1cccs1,"[-0.351347, 0.064858, -0.127256, 0.057989, 0.533736, -0.513965, -0.216492, 0.24583, -0.187154, -0.177323, 0.276778, -0.401535, -0.40081, 0.147438, -0.034356, -0.136549, -0.120219, -0.167917, 0.062678, 0.129311, 0.129311, 0.129311, 0.165132, 0.149846, 0.149846, 0.149846, 0.136727, 0.136617, 0.16967]"
BrCc1nc2c(c(=O)[nH]1)C(=O)c1c(n(C)c(C)n1)C2=O,"[-0.121325, -0.215715, 0.490542, -0.477051, 0.215049, -0.26717, 0.601486, -0.622605, -0.374024, 0.452752, -0.510311, 0.0463, -0.056028, 0.045329, -0.23372, 0.4018, -0.442065, -0.515474, 0.381522, -0.461259, 0.183562, 0.183562, 0.394954, 0.13795, 0.13795, 0.13795, 0.162012, 0.162012, 0.162012]"
O=C(N(CC)CC)c1c2ncc(C)n2c2ncccc2c1NC,"[-0.684448, 0.517469, -0.134465, 0.017472, -0.351824, 0.017472, -0.351824, -0.320444, 0.305965, -0.565318, -0.114524, 0.168773, -0.383516, -0.132603, 0.318465, -0.391318, 0.115817, -0.165959, -0.050924, -0.104219, 0.23688, -0.257443, -0.178245, 0.077257, 0.077257, 0.110598, 0.110598, 0.110598, 0.077257, 0.077257, 0.110598, 0.110598, 0.110598, 0.133158, 0.12388, 0.12388, 0.12388, 0.096369, 0.134166, 0.135186, 0.314209, 0.110471, 0.110471, 0.110471]"
CC(=O)N1CCC([NH2+]C23CC4CC(CC(C4)C2)C3)CC1,"[-0.487484, 0.59923, -0.696739, -0.17915, -0.025195, -0.223721, 0.166733, -0.318924, 0.268916, -0.251982, 0.052085, -0.197576, 0.052085, -0.197576, 0.052085, -0.197576, -0.251982, -0.251982, -0.223721, -0.025195, 0.159652, 0.159652, 0.159652, 0.091588, 0.091588, 0.10645, 0.10645, 0.089529, 0.373213, 0.373213, 0.099163, 0.099163, 0.057017, 0.077429, 0.077429, 0.057017, 0.077429, 0.077429, 0.057017, 0.077429, 0.077429, 0.099163, 0.099163, 0.099163, 0.099163, 0.10645, 0.10645, 0.091588, 0.091588]"
Cn1c(N)c2c(=O)n(C)c(-c3ccccc3)cc2c(C#N)c1=O,"[-0.228967, -0.10876, 0.441989, -0.598852, -0.297113, 0.496645, -0.614087, -0.056736, -0.223282, 0.204199, 0.023092, -0.131735, -0.088318, -0.097326, -0.088318, -0.131735, -0.300859, 0.182667, -0.268592, 0.373058, -0.604429, 0.500371, -0.653286, 0.135175, 0.135175, 0.135175, 0.383491, 0.383491, 0.124066, 0.124066, 0.124066, 0.122334, 0.112951, 0.109517, 0.112951, 0.122334, 0.145582]"
CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1,"[-0.307488, -0.139407, 0.225518, -0.317547, -0.073194, 0.347184, -0.426499, -0.217576, 0.191265, -0.229317, 0.067938, 0.23967, -0.076417, -0.121958, -0.113183, -0.176077, 0.101393, -0.343506, -0.361781, 0.188993, 0.072144, 0.107307, 0.107307, 0.107307, 0.112412, 0.112412, 0.158659, 0.158659, 0.158659, 0.134109, 0.141071, 0.171945]"
Cc1ccc(SC(C)C(=O)Nn2cnnc2)cc1,"[-0.380843, 0.167786, -0.153709, -0.124741, 0.062243, -0.180355, -0.060904, -0.349381, 0.567366, -0.602523, -0.340769, 0.143873, 0.086418, -0.35117, -0.35117, 0.086418, -0.124741, -0.153709, 0.121655, 0.121655, 0.121655, 0.117266, 0.116048, 0.118488, 0.126329, 0.126329, 0.126329, 0.350313, 0.190264, 0.190264, 0.116048, 0.117266]"
CCC(c1ccccn1)n1cc(-c2cc(C[NH+](C)C)cs2)nn1,"[-0.313996, -0.129417, 0.019204, 0.209983, -0.180873, -0.017663, -0.14655, 0.111498, -0.439169, 0.150901, -0.144794, 0.121989, -0.022045, -0.202008, 0.059881, -0.0755, 0.077373, -0.243551, -0.243551, -0.234172, 0.100133, -0.318279, -0.198086, 0.108359, 0.108359, 0.108359, 0.093603, 0.093603, 0.097201, 0.137466, 0.120386, 0.129822, 0.092779, 0.187752, 0.141655, 0.131825, 0.131825, 0.330593, 0.142916, 0.142916, 0.142916, 0.142916, 0.142916, 0.142916, 0.187612]"
[O-]C(=O)c1nccnc1C(OC(=O)C)=C(C#N)C#N,"[-0.744946, 0.665074, -0.785372, 0.071498, -0.318162, 0.0866, 0.0728, -0.30756, 0.088588, 0.286945, -0.296415, 0.733018, -0.538658, -0.518827, -0.104445, 0.31745, -0.423587, 0.322546, -0.421506, 0.125295, 0.128047, 0.170916, 0.193436, 0.197266]"
CC(C)C(C1CCC[NH2+]C1)N(C)C(=O)OC(C)(C)C,"[-0.365866, 0.081569, -0.365866, 0.06233, -0.040812, -0.165293, -0.157918, -0.007376, -0.196654, -0.040932, -0.210731, -0.217543, 0.687038, -0.68255, -0.354368, 0.45495, -0.432503, -0.432503, -0.432503, 0.107977, 0.107977, 0.107977, 0.05075, 0.107977, 0.107977, 0.107977, 0.052288, 0.083623, 0.082631, 0.082631, 0.095641, 0.095641, 0.102926, 0.102926, 0.376819, 0.376819, 0.1047, 0.1047, 0.112485, 0.112485, 0.112485, 0.124457, 0.124457, 0.124457, 0.124457, 0.124457, 0.124457, 0.124457, 0.124457, 0.124457]"
O=C(C(O)(c1ccccc1)C)CCC#CC[NH+](CC)CC,"[-0.499601, 0.443681, 0.249177, -0.616241, 0.015727, -0.134092, -0.094321, -0.10988, -0.091369, -0.149556, -0.403775, -0.254486, -0.067867, -0.062757, -0.176893, -0.015662, 0.019434, 0.000564, -0.363276, 0.001359, -0.361629, 0.425817, 0.104529, 0.108112, 0.106617, 0.107039, 0.114531, 0.134036, 0.132286, 0.135702, 0.12881, 0.151029, 0.113937, 0.105118, 0.149767, 0.150644, 0.326291, 0.100085, 0.111418, 0.12116, 0.134645, 0.123246, 0.116417, 0.093405, 0.131695, 0.12819, 0.116939]"
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]"
CN(C(=O)OC(C)(C)C)C1CCCCC1Cc1noc(O)n1,"[-0.21881, -0.236082, 0.696344, -0.648562, -0.36056, 0.455926, -0.43212, -0.43212, -0.43212, 0.10554, -0.18465, -0.116038, -0.122112, -0.152875, 0.001549, -0.245971, 0.406267, -0.361322, -0.149366, 0.663793, -0.487986, -0.642474, 0.107469, 0.107469, 0.107469, 0.124679, 0.124679, 0.124679, 0.124679, 0.124679, 0.124679, 0.124679, 0.124679, 0.124679, 0.04946, 0.079603, 0.079603, 0.068866, 0.068866, 0.070246, 0.070246, 0.076008, 0.076008, 0.058912, 0.121833, 0.121833, 0.507745]"
N#[N+]C1C=Cc2c(cccc2S(=O)(=O)[O-])C1O,"[0.119873, 0.353632, 0.054109, -0.150513, -0.098357, 0.065199, 0.004717, -0.112066, -0.06984, -0.082686, -0.14221, 1.297284, -0.766614, -0.766614, -0.769052, 0.195435, -0.597566, 0.224955, 0.164758, 0.127363, 0.134334, 0.130524, 0.128448, 0.112473, 0.442414]"
C=C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1,"[-0.387586, 0.084518, 0.057464, -0.148623, -0.217831, 0.146975, -0.218229, -0.131422, 0.15208, -0.243947, -0.125406, -0.255418, 0.057464, -0.148623, -0.217831, 0.146975, -0.218229, -0.131422, 0.15208, -0.243947, -0.125406, -0.255418, 0.140375, 0.140375, 0.11189, 0.129943, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.125688, 0.11189, 0.129943, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.104666, 0.125688]"
OCC(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.579577, 0.021991, 0.290058, -0.591688, -0.167961, 0.185708, 0.115113, -0.517644, 0.170415, -0.411524, -0.155297, -0.055436, -0.256063, 0.334574, -0.163302, -0.365386, 0.290095, -0.147997, 0.442291, 0.073937, 0.073937, 0.410828, 0.119865, 0.119865, 0.151163, 0.144556, 0.124884, 0.150424, 0.192169]"
Fc1c(Cn2c3c(nc2C=O)c(C)ccc3)c(F)ccc1,"[-0.143536, 0.273926, -0.173191, -0.03445, -0.071697, 0.102955, 0.100965, -0.520569, 0.20693, 0.306997, -0.454996, 0.109978, -0.357928, -0.182283, -0.079123, -0.193885, 0.273926, -0.143536, -0.254691, -0.025209, -0.254691, 0.129355, 0.129355, 0.104006, 0.12038, 0.12038, 0.12038, 0.118812, 0.113956, 0.124774, 0.153656, 0.125396, 0.153656]"
Nc1oc2ccccc2c(=O)c1C(=O)NC1CCCCCC1,"[-0.618227, 0.526189, -0.218628, 0.249468, -0.208499, -0.053683, -0.118986, -0.073381, -0.147617, 0.44013, -0.597457, -0.428983, 0.580218, -0.67981, -0.429855, 0.17195, -0.182072, -0.110386, -0.118529, -0.127222, -0.115855, -0.174101, 0.384829, 0.384829, 0.150663, 0.119213, 0.118227, 0.111285, 0.293612, 0.044655, 0.079501, 0.079501, 0.066781, 0.066781, 0.060723, 0.060723, 0.060723, 0.060723, 0.066781, 0.066781, 0.079501, 0.079501]"
Cc1nc2ccccc2c(N2CC[NH+](CC(N)=O)CC2)c1C(C)C,"[-0.405183, 0.314049, -0.516539, 0.21394, -0.172127, -0.083605, -0.095599, -0.124981, -0.04307, 0.113932, -0.207118, -0.058278, -0.065842, 0.017729, -0.207787, 0.648675, -0.688002, -0.689979, -0.065842, -0.058278, -0.084964, 0.107613, -0.362934, -0.362934, 0.129798, 0.129798, 0.129798, 0.115422, 0.113841, 0.110407, 0.110952, 0.095069, 0.095069, 0.1249, 0.1249, 0.322801, 0.17574, 0.17574, 0.397425, 0.397425, 0.1249, 0.1249, 0.095069, 0.095069, 0.048754, 0.106557, 0.106557, 0.106557, 0.106557, 0.106557, 0.106557]"
C=C(C[NH2+]C1CCCCC1)[S@@](=O)c1ccccc1,"[-0.243878, -0.01665, -0.066869, -0.221422, 0.148373, -0.194039, -0.115538, -0.132357, -0.115538, -0.194039, 0.550859, -0.702576, -0.044231, -0.115008, -0.082832, -0.081442, -0.082832, -0.115008, 0.169648, 0.169648, 0.142468, 0.142468, 0.348556, 0.348556, 0.088275, 0.095255, 0.095255, 0.073749, 0.073749, 0.070886, 0.070886, 0.073749, 0.073749, 0.095255, 0.095255, 0.124091, 0.118693, 0.112049, 0.118693, 0.124091]"
COc1nc(Br)nn1Cc1ccccc1,"[-0.121758, -0.196119, 0.470399, -0.607971, 0.334711, -0.044748, -0.433655, 0.048394, -0.080587, 0.068805, -0.145472, -0.091172, -0.100176, -0.091172, -0.145472, 0.119213, 0.119213, 0.119213, 0.118855, 0.118855, 0.110955, 0.106607, 0.10552, 0.106607, 0.110955]"
Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(N)=O)c1C,"[-0.376798, 0.214637, -0.477851, 0.051688, 0.164798, -0.17014, -0.114414, 0.083225, -0.108891, 0.105209, -0.098066, -0.210659, 0.203821, -0.493686, 0.778081, -0.760419, -0.736501, -0.086048, -0.320948, 0.130998, 0.130998, 0.130998, 0.164574, 0.147411, 0.156691, 0.362455, 0.389962, 0.389962, 0.116304, 0.116304, 0.116304]"
CC(C)Cc1csc(NC(=O)c2cccs2)c1C(=O)[O-],"[-0.364946, 0.135188, -0.367739, -0.186197, 0.11916, -0.273507, 0.033584, 0.152184, -0.363966, 0.593037, -0.663298, -0.145028, -0.117814, -0.110778, -0.17555, 0.104696, -0.240449, 0.704483, -0.802646, -0.792785, 0.101419, 0.101419, 0.101419, 0.041709, 0.101419, 0.101419, 0.101419, 0.08488, 0.08488, 0.159969, 0.325813, 0.146567, 0.135649, 0.174394]"
O=C1N[C@@](OC)(C(=O)c2ccccc2)[C@H](O)[C@@]12OC(C=O)=C(C)C2=O,"[-0.602462, 0.557422, -0.441275, 0.239236, -0.297676, -0.128686, 0.367255, -0.476992, -0.031594, -0.102162, -0.096435, -0.072262, -0.096435, -0.102162, 0.130318, -0.518825, 0.002498, -0.247566, 0.146367, 0.317323, -0.432173, -0.034305, -0.347635, 0.39399, -0.473646, 0.381704, 0.096586, 0.096586, 0.096586, 0.126073, 0.116246, 0.11507, 0.116246, 0.126073, 0.105653, 0.446866, 0.104232, 0.139987, 0.139987, 0.139987]"
Cc1csc(N(CC=C(N)[NH3+])Cc2cccnc2)n1,"[-0.386803, 0.288775, -0.354144, -0.00624, 0.274842, -0.118683, 0.010906, -0.383523, 0.41848, -0.723952, -0.501151, -0.06013, 0.035953, -0.068415, -0.133467, 0.099437, -0.425296, 0.044724, -0.549485, 0.126873, 0.126873, 0.126873, 0.172495, 0.096555, 0.096555, 0.150103, 0.376902, 0.376902, 0.41722, 0.41722, 0.41722, 0.101146, 0.101146, 0.114224, 0.127343, 0.0916, 0.100923]"
[O-]C(=O)CC/C(=C/C[C@H]1[C@@H](O)C(=O)C(OC)=C(O)[C@@H]1C)C,"[-0.846398, 0.751404, -0.861637, -0.276088, -0.146538, 0.132627, -0.194694, -0.134656, -0.050547, 0.117079, -0.591785, 0.355976, -0.589869, -0.09249, -0.247005, -0.129574, 0.275535, -0.446276, -0.033234, -0.343425, -0.369805, 0.093021, 0.109326, 0.080772, 0.074943, 0.09649, 0.082288, 0.077867, 0.07471, 0.064486, 0.440289, 0.094212, 0.099296, 0.112268, 0.446278, 0.091846, 0.11351, 0.107369, 0.114535, 0.115522, 0.119002, 0.113366]"
Cc1ccc(C)n1N(C)c1ccc(C(F)(F)F)cn1,"[-0.386019, 0.145962, -0.303059, -0.303059, 0.145962, -0.386019, -0.016545, -0.018773, -0.249261, 0.311165, -0.21457, -0.004969, -0.218942, 0.772968, -0.259043, -0.259043, -0.259043, 0.12228, -0.41945, 0.128948, 0.128948, 0.128948, 0.14094, 0.14094, 0.128948, 0.128948, 0.128948, 0.117586, 0.117586, 0.117586, 0.140607, 0.139651, 0.110876]"
COc1cc(Br)cc2cc(C(C)O)oc12,"[-0.128695, -0.213408, 0.195618, -0.302077, 0.128701, -0.148109, -0.219105, 0.055614, -0.302936, 0.188299, 0.245573, -0.408351, -0.64147, -0.201232, 0.077291, 0.111282, 0.111282, 0.111282, 0.146872, 0.142134, 0.170855, 0.055994, 0.12609, 0.12609, 0.12609, 0.446314]"
O=C1CCc2c(OS(=O)(=O)C=Cc3ccccc3)cccc21,"[-0.592212, 0.504378, -0.268967, -0.142422, 0.01601, 0.219763, -0.383205, 1.271952, -0.620382, -0.620382, -0.362022, 0.028419, 0.072731, -0.123099, -0.097609, -0.075184, -0.097609, -0.123099, -0.16554, -0.080224, -0.086165, -0.088971, 0.135657, 0.135657, 0.106734, 0.106734, 0.197508, 0.138653, 0.127197, 0.116447, 0.115001, 0.116447, 0.127197, 0.149124, 0.123674, 0.117807]"
CC(=O)NC(Nc1ccc(F)cc1)C(=O)c1cccs1,"[-0.493399, 0.683441, -0.728955, -0.453676, 0.173449, -0.46402, 0.202958, -0.171947, -0.217489, 0.269763, -0.176635, -0.217489, -0.171947, 0.385521, -0.523676, -0.142508, -0.076002, -0.113043, -0.137391, 0.114629, 0.162373, 0.162373, 0.162373, 0.360286, 0.071713, 0.32016, 0.132929, 0.145031, 0.145031, 0.132929, 0.137346, 0.144717, 0.181159]"
CS(=O)(=O)Oc1ccccc1S(N)(=O)=O,"[-0.58655, 1.346932, -0.598455, -0.622983, -0.406719, 0.296011, -0.201332, -0.033108, -0.096371, -0.063039, -0.2322, 1.298299, -0.834874, -0.654181, -0.676669, 0.231639, 0.231639, 0.231639, 0.163816, 0.126625, 0.131684, 0.131956, 0.408121, 0.408121]"
CCOC(=O)C1=C(NC(N)=O)CN(C(=O)OC(C)(C)C)C1,"[-0.365094, 0.12343, -0.277727, 0.600771, -0.642834, -0.274869, 0.285972, -0.429798, 0.763012, -0.735043, -0.71339, -0.084905, -0.226216, 0.698231, -0.668891, -0.350476, 0.454674, -0.431643, -0.431643, -0.431643, -0.023126, 0.11793, 0.11793, 0.11793, 0.06594, 0.06594, 0.355021, 0.404948, 0.404948, 0.104732, 0.104732, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.126145, 0.082928, 0.082928]"
O=C1OC(=C)CC[C@H]1c1ccc(C[NH+]=C(N)N)cc1,"[-0.6308, 0.642939, -0.286659, 0.32146, -0.487839, -0.228202, -0.125745, -0.169422, 0.080162, -0.141742, -0.1381, 0.067605, -0.02046, -0.436446, 0.677046, -0.711184, -0.727704, -0.139961, -0.141416, 0.16813, 0.171068, 0.117864, 0.126769, 0.086654, 0.104108, 0.145505, 0.11664, 0.117143, 0.10974, 0.095372, 0.360716, 0.395742, 0.421179, 0.417553, 0.418421, 0.105654, 0.118209]"
S=C(N(CC)C)N/N=C(/c1ncccc1)c1ccccc1,"[-0.765715, 0.386708, -0.042435, 0.031831, -0.353253, -0.245954, -0.200647, -0.217742, 0.124262, 0.194981, -0.434679, 0.112613, -0.144747, -0.019002, -0.172122, 0.021801, -0.128017, -0.085453, -0.096274, -0.085453, -0.128017, 0.081046, 0.081046, 0.115688, 0.115688, 0.115688, 0.135894, 0.135894, 0.135894, 0.255412, 0.095985, 0.131037, 0.122106, 0.13868, 0.122977, 0.11372, 0.113862, 0.11372, 0.122977]"
O=C1[N]c2oc(C#CCCCC)cc2[CH]N1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.682596, 0.654579, -0.62282, 0.451253, -0.220867, 0.281518, -0.250478, 0.017469, -0.103827, -0.117636, -0.075212, -0.329755, -0.244052, -0.107024, 0.08792, -0.15151, 0.306124, -0.342222, 0.106997, 0.047746, -0.620301, 0.227502, -0.659464, -0.282252, 0.111474, 0.111474, 0.074596, 0.074596, 0.066068, 0.066068, 0.099653, 0.099653, 0.099653, 0.189952, 0.147002, 0.071478, 0.064294, 0.074397, 0.074397, 0.434857, 0.064001, 0.454055, 0.12562, 0.12562]"
c1cncc(C2[NH2+]C3c4c(ccc5ccccc45)OCC3CO2)c1,"[-0.136179, 0.111812, -0.416929, 0.074241, -0.043894, 0.276037, -0.299989, 0.106415, -0.166575, 0.236385, -0.204106, -0.10976, 0.047301, -0.138257, -0.113512, -0.078112, -0.167165, 0.050898, -0.268023, 0.03492, -0.103673, 0.042978, -0.316053, -0.058083, 0.13568, 0.096879, 0.118312, 0.109292, 0.353363, 0.353363, 0.133888, 0.14253, 0.120985, 0.115573, 0.111244, 0.107564, 0.125784, 0.097287, 0.097287, 0.120375, 0.08205, 0.08205, 0.135816]"
C[NH+](C)CCNc1[nH+]cccc1CNc1ncnc2cccc(F)c12,"[-0.257578, 0.090827, -0.257578, -0.087728, -0.021794, -0.363242, 0.353551, -0.236651, 0.111474, -0.175973, -0.022461, -0.072084, -0.011074, -0.34874, 0.433486, -0.512579, 0.294433, -0.546075, 0.277161, -0.198209, -0.024758, -0.246021, 0.292542, -0.143949, -0.22459, 0.146079, 0.146079, 0.146079, 0.344166, 0.146079, 0.146079, 0.146079, 0.132957, 0.132957, 0.130554, 0.130554, 0.338702, 0.358208, 0.158314, 0.152056, 0.155506, 0.105807, 0.105807, 0.274351, 0.089601, 0.126427, 0.12745, 0.157715]"
Cc1ccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)nn1,"[-0.415656, 0.316494, -0.120456, -0.081269, 0.081784, 0.548756, -0.689457, -0.099733, -0.160441, -0.001298, -0.223884, 0.691314, -0.676589, -0.353844, 0.455234, -0.431939, -0.431939, -0.431939, -0.032719, -0.229108, -0.289713, 0.14381, 0.14381, 0.14381, 0.163769, 0.167186, 0.139224, 0.098473, 0.098473, 0.079917, 0.079917, 0.126011, 0.126011, 0.126011, 0.126011, 0.126011, 0.126011, 0.126011, 0.126011, 0.126011, 0.091959, 0.091959]"
Cc1ccc2[nH]cc(S(=O)(=O)c3cc(F)cc(F)c3)c(=O)c2c1,"[-0.380524, 0.160857, -0.11603, -0.186697, 0.203773, -0.24354, 0.151566, -0.353967, 1.125252, -0.6623, -0.6623, -0.030356, -0.245598, 0.345253, -0.153816, -0.329595, 0.345253, -0.153816, -0.245598, 0.430018, -0.605245, -0.10508, -0.148729, 0.125304, 0.125304, 0.125304, 0.126849, 0.150763, 0.396983, 0.15981, 0.167309, 0.202521, 0.167309, 0.113765]"
CCc1c(C(=O)Nc2nc(-c3ccoc3)n[nH]2)[nH]c(C)c1C(C)=O,"[-0.318701, -0.113849, 0.06139, -0.073031, 0.549458, -0.607556, -0.470803, 0.506399, -0.606126, 0.326079, -0.069524, -0.235701, 0.025722, -0.133279, 0.007526, -0.398101, -0.196163, -0.288338, 0.307421, -0.408524, -0.273365, 0.558884, -0.469068, -0.613824, 0.103603, 0.103603, 0.103603, 0.084041, 0.084041, 0.390647, 0.154069, 0.137763, 0.137031, 0.385521, 0.379935, 0.140107, 0.140107, 0.140107, 0.149633, 0.149633, 0.149633]"
CCC1(CC)CN(C(CC)(CC)C(=O)[O-])c2cc(O)ccc2O1,"[-0.316838, -0.160635, 0.270174, -0.171401, -0.314819, -0.124255, -0.146087, 0.090362, -0.13758, -0.320522, -0.131569, -0.316973, 0.6552, -0.811037, -0.800956, 0.119533, -0.36452, 0.326793, -0.579672, -0.303922, -0.190611, 0.124031, -0.338163, 0.103811, 0.103811, 0.103811, 0.085644, 0.085644, 0.085644, 0.085644, 0.103811, 0.103811, 0.103811, 0.083979, 0.083979, 0.080966, 0.080966, 0.104133, 0.104133, 0.104133, 0.080966, 0.080966, 0.104133, 0.104133, 0.104133, 0.127441, 0.461233, 0.137506, 0.135225]"
O=C(O[C@@H](c1cc(C)c([NH+]=CN(C)C)c(C)c1)C)C,"[-0.646042, 0.72604, -0.315193, 0.219569, 0.049963, -0.212386, 0.10155, -0.375453, 0.068299, -0.291281, 0.200594, 0.059174, -0.252856, -0.252291, 0.101917, -0.368392, -0.207326, -0.402113, -0.511687, 0.0597, 0.12572, 0.129412, 0.127877, 0.120025, 0.344499, 0.178497, 0.129873, 0.127553, 0.149415, 0.138622, 0.138144, 0.15014, 0.119688, 0.127549, 0.130652, 0.121827, 0.123312, 0.133202, 0.128847, 0.156755, 0.173251, 0.173353]"
CC(C)N(CC(=O)[O-])C(=O)NCOc1ccccc1,"[-0.391566, 0.229627, -0.391566, -0.223132, -0.175412, 0.70405, -0.745238, -0.830165, 0.639537, -0.676853, -0.511872, 0.208688, -0.354914, 0.267467, -0.215605, -0.074988, -0.133403, -0.074988, -0.215605, 0.113261, 0.113261, 0.113261, 0.050873, 0.113261, 0.113261, 0.113261, 0.105015, 0.105015, 0.286224, 0.075819, 0.075819, 0.132061, 0.107581, 0.108324, 0.107581, 0.132061]"
N#CCc1ncc(Cc2cccc(Br)c2)o1,"[-0.541146, 0.40223, -0.296967, 0.418436, -0.489821, -0.11309, 0.220979, -0.239186, 0.139263, -0.160187, -0.065972, -0.156297, 0.122168, -0.150739, -0.205334, -0.224789, 0.213699, 0.213699, 0.153935, 0.127732, 0.127732, 0.11808, 0.119259, 0.130874, 0.13544]"
OCc1nc2cccc(F)c2n1C1(c2ccccc2)CC1,"[-0.593308, 0.047074, 0.300112, -0.568611, 0.180714, -0.191808, -0.073762, -0.249467, 0.225133, -0.142321, -0.025638, -0.110408, 0.184243, 0.02032, -0.139393, -0.093624, -0.098698, -0.088367, -0.136144, -0.255726, -0.272373, 0.425895, 0.099933, 0.08568, 0.127776, 0.11264, 0.146337, 0.10939, 0.109419, 0.105057, 0.106921, 0.107713, 0.137419, 0.134474, 0.140565, 0.132833]"
O=C(OC)[C@H]1[C@@H]2C(=O)C(C)=C(CO)[C@@H]2CCCCC1,"[-0.631015, 0.6171, -0.271808, -0.122956, -0.134759, -0.141226, 0.425684, -0.532593, -0.036868, -0.345469, 0.043454, 0.095406, -0.599515, -0.03465, -0.147306, -0.125745, -0.122272, -0.11203, -0.13135, 0.108593, 0.121591, 0.108284, 0.097972, 0.108626, 0.110377, 0.115695, 0.129023, 0.070263, 0.09231, 0.423788, 0.075309, 0.082619, 0.076434, 0.072163, 0.066381, 0.066815, 0.068985, 0.071785, 0.076387, 0.084668, 0.079848]"
[O]C(=O)[C@H]1[C@H]2N([C](N)N(C[C@H](O)CCO)C2)[C@H](C=C(C)C)C1,"[-0.811733, 0.714878, -0.833411, -0.160923, 0.120688, -0.268902, 0.503295, -0.618186, -0.133491, -0.10659, 0.24245, -0.600102, -0.267768, 0.145017, -0.66554, -0.080861, 0.156938, -0.297877, 0.212641, -0.381847, -0.381847, -0.181667, 0.104348, 0.072957, 0.371993, 0.371993, 0.115139, 0.115139, 0.055548, 0.446101, 0.104059, 0.104059, 0.049696, 0.049696, 0.448735, 0.100598, 0.100598, 0.058564, 0.113895, 0.119668, 0.119668, 0.119668, 0.119668, 0.119668, 0.119668, 0.096854, 0.096854]"
O=C([O-])c1nn(CC(F)(F)C(F)F)cc1Cl,"[-0.82542, 0.697342, -0.798005, -0.021184, -0.384044, 0.207206, -0.219164, 0.430776, -0.211795, -0.211795, 0.282586, -0.199112, -0.199112, -0.137876, 0.03713, -0.082914, 0.163454, 0.163454, 0.130565, 0.177909]"
CN(C)c1ccc(C2(C)Oc3ccccc3C(=O)N2C)cc1,"[-0.224947, -0.113426, -0.224947, 0.184297, -0.207428, -0.098827, -0.06541, 0.393395, -0.461173, -0.316314, 0.273296, -0.215785, -0.04675, -0.133739, -0.064735, -0.18654, 0.518832, -0.671472, -0.183939, -0.206788, -0.098827, -0.207428, 0.1048, 0.1048, 0.1048, 0.1048, 0.1048, 0.1048, 0.116718, 0.11437, 0.143785, 0.143785, 0.143785, 0.143994, 0.116098, 0.114869, 0.113969, 0.115799, 0.115799, 0.115799, 0.11437, 0.116718]"
Cc1c(O)oc(-c2ccccc2Br)nc1=O,"[-0.311499, -0.226466, 0.50549, -0.481834, -0.261901, 0.479496, -0.076926, -0.086831, -0.090868, -0.052896, -0.138405, 0.095422, -0.101619, -0.578959, 0.589962, -0.651474, 0.124562, 0.124562, 0.124562, 0.49313, 0.134815, 0.121938, 0.126441, 0.139302]"
S(=O)(=O)(Oc1cc2occ(C3CCCCC3)c(=O)c2cc1)N,"[1.406077, -0.60514, -0.60575, -0.390536, 0.346205, -0.322897, 0.270515, -0.148658, 0.096372, -0.142894, 0.030022, -0.154446, -0.117493, -0.123343, -0.116663, -0.15555, 0.418317, -0.620442, -0.167745, -0.030853, -0.244506, -0.793392, 0.180481, 0.135148, 0.057155, 0.072508, 0.065386, 0.06601, 0.067662, 0.065278, 0.064522, 0.063636, 0.063367, 0.070378, 0.072098, 0.117226, 0.145505, 0.432445, 0.433996]"
COc1c(Cl)ccc(Cl)c1-c1nnc(C[NH3+])o1,"[-0.127667, -0.257957, 0.200943, 0.042381, -0.085218, -0.095271, -0.145548, 0.146526, -0.096254, -0.162431, 0.36808, -0.303774, -0.344221, 0.380472, -0.077665, -0.422412, -0.217472, 0.104762, 0.104762, 0.104762, 0.153798, 0.154804, 0.17575, 0.17575, 0.407701, 0.407701, 0.407701]"
Cc1c(C(=O)[O-])c(N)c(-c2ccccc2Cl)n1C,"[-0.377233, 0.18401, -0.373132, 0.711756, -0.83545, -0.823853, 0.151831, -0.714635, -0.083326, 0.009702, -0.113927, -0.102682, -0.073126, -0.167153, 0.113698, -0.14121, 0.005633, -0.223811, 0.126106, 0.126106, 0.126106, 0.318871, 0.318871, 0.113609, 0.111239, 0.118797, 0.134816, 0.119462, 0.119462, 0.119462]"
CN1C(Nc2ccccc2)=NC(=O)C1c1cccc(F)c1,"[-0.21999, -0.162103, 0.525993, -0.368596, 0.237834, -0.195634, -0.083348, -0.118908, -0.083348, -0.195634, -0.673971, 0.573951, -0.649906, -0.045753, 0.09522, -0.181764, -0.052978, -0.236635, 0.310208, -0.169816, -0.280692, 0.123388, 0.123388, 0.123388, 0.362612, 0.123519, 0.112319, 0.107424, 0.112319, 0.123519, 0.131779, 0.120739, 0.117811, 0.145349, 0.148312]"
CCOC(=O)c1cc(C#N)c(=O)n2c1N(Cc1ccccc1F)CC2,"[-0.37439, 0.125018, -0.295521, 0.61467, -0.593894, -0.25165, -0.001335, -0.175906, 0.356007, -0.55177, 0.513008, -0.645908, -0.132093, 0.303191, -0.102126, -0.063965, -0.056995, -0.121893, -0.116561, -0.059526, -0.228864, 0.24748, -0.147703, -0.049539, -0.025002, 0.121154, 0.121154, 0.121154, 0.074969, 0.074969, 0.161096, 0.109885, 0.109885, 0.125386, 0.113311, 0.113144, 0.150067, 0.107915, 0.107915, 0.111633, 0.111633]"
Cc1c(CCC(=O)[O-])c(=O)c2cccc(C(C)C)c2n1C(C)C,"[-0.408341, 0.24118, -0.168114, -0.105061, -0.285872, 0.75089, -0.873238, -0.820811, 0.412753, -0.644327, -0.117321, -0.098191, -0.105797, -0.121416, 0.009193, 0.082913, -0.361542, -0.361542, 0.119719, -0.201374, 0.233122, -0.394861, -0.394861, 0.143271, 0.143271, 0.143271, 0.076275, 0.076275, 0.112824, 0.112824, 0.104161, 0.111681, 0.113902, 0.053372, 0.107407, 0.107407, 0.107407, 0.107407, 0.107407, 0.107407, 0.057542, 0.119964, 0.119964, 0.119964, 0.119964, 0.119964, 0.119964]"
S1(=O)(=O)Cc2nn(-c3c(C)cccc3)c(NC(=O)C(C)C)c2C1,"[1.228086, -0.680455, -0.68004, -0.364161, 0.178587, -0.395458, 0.062857, 0.069745, 0.108571, -0.368743, -0.151982, -0.084779, -0.09312, -0.15799, 0.231446, -0.444286, 0.586366, -0.614164, -0.010975, -0.350923, -0.346552, -0.132658, -0.306012, 0.199607, 0.198235, 0.12813, 0.115053, 0.12643, 0.118844, 0.11076, 0.1127, 0.129607, 0.356515, 0.090133, 0.111788, 0.105894, 0.116762, 0.111309, 0.11949, 0.108566, 0.188569, 0.168248]"
O=S(=O)(Nc1ncccc1Cl)c1cccc(Cl)c1F,"[-0.615996, 1.224197, -0.598097, -0.542239, 0.348811, -0.437505, 0.11152, -0.144975, -0.089006, 0.016145, -0.071074, -0.229193, -0.065926, -0.07891, -0.096739, 0.034424, -0.083918, 0.247833, -0.12606, 0.389447, 0.099082, 0.137305, 0.149638, 0.13394, 0.134015, 0.15328]"
Cc1cccc2c1N(C)C1(CCCC(=O)N1)C2(C)C,"[-0.358222, 0.06713, -0.174339, -0.150809, -0.143984, -0.039121, 0.072968, -0.208001, -0.21214, 0.283449, -0.225155, -0.098717, -0.271448, 0.627603, -0.746412, -0.44608, 0.118001, -0.373854, -0.373854, 0.115703, 0.115703, 0.115703, 0.107655, 0.103947, 0.110102, 0.104517, 0.104517, 0.104517, 0.103134, 0.103134, 0.084322, 0.084322, 0.128316, 0.128316, 0.342689, 0.116065, 0.116065, 0.116065, 0.116065, 0.116065, 0.116065]"
O=C(Nc1cc[nH]c(=O)n1)c1sc2ccccc2c1Cl,"[-0.590479, 0.609373, -0.418135, 0.507449, -0.362012, 0.168134, -0.349783, 0.710171, -0.752035, -0.614872, -0.200914, 0.054502, 0.031556, -0.134736, -0.076334, -0.095189, -0.115011, -0.003828, 0.096502, -0.053259, 0.352945, 0.184342, 0.158038, 0.401905, 0.13608, 0.119724, 0.11838, 0.117486]"
Cc1nccc(C2CC3CCN(S(=O)(=O)N(C)C)CC3O2)n1,"[-0.444553, 0.503623, -0.501414, 0.175445, -0.237061, 0.258765, 0.135361, -0.219017, -0.017657, -0.174594, -0.012875, -0.308046, 1.18468, -0.61435, -0.61435, -0.244155, -0.216765, -0.216765, -0.07786, 0.152622, -0.366347, -0.507367, 0.144426, 0.144426, 0.144426, 0.106687, 0.146594, 0.074535, 0.107213, 0.107213, 0.075514, 0.097105, 0.097105, 0.08311, 0.08311, 0.118199, 0.118199, 0.118199, 0.118199, 0.118199, 0.118199, 0.098109, 0.098109, 0.04581]"
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1Br)CC(=O)N2,"[-0.684694, 0.643852, -0.660411, 0.417781, -0.32062, 0.565758, -0.683035, -0.46809, 0.043705, 0.03696, -0.130978, -0.094725, -0.086929, -0.143494, 0.055667, -0.135874, -0.303427, 0.649773, -0.665999, -0.419377, 0.398437, 0.398437, 0.390974, 0.066922, 0.11299, 0.112608, 0.115254, 0.12594, 0.140967, 0.140967, 0.380662]"
Nc1ncnc2c1nc(N)n2C1OC(CO)C(O)C1O,"[-0.638047, 0.436667, -0.593023, 0.271986, -0.54928, 0.290318, -0.032094, -0.613606, 0.534574, -0.687034, -0.233221, 0.254414, -0.36331, 0.115446, 0.062677, -0.627169, 0.115446, -0.601694, 0.145434, -0.620549, 0.378014, 0.378014, 0.082541, 0.35317, 0.35317, 0.069813, 0.069913, 0.068632, 0.068632, 0.451014, 0.069913, 0.455529, 0.081381, 0.452328]"
O=c1c([C@@H]2[C@](C=C)(C)C[C@H](C)C[C@@H]2C)c(O)n(O)cc1,"[-0.695349, 0.425187, -0.231725, -0.038918, 0.157343, -0.069763, -0.364632, -0.37297, -0.206557, 0.087038, -0.361994, -0.196814, 0.062299, -0.367521, 0.350448, -0.434222, 0.096136, -0.445101, 0.009246, -0.310236, 0.055821, 0.085544, 0.133532, 0.133532, 0.101721, 0.101721, 0.101721, 0.074468, 0.074468, 0.044514, 0.100707, 0.100707, 0.100707, 0.075772, 0.075772, 0.042645, 0.099628, 0.099628, 0.099628, 0.444967, 0.456486, 0.156313, 0.148099]"
C[NH+]1Cc2c(N)ccc(Br)c2C(O)C1,"[-0.240963, 0.044367, -0.0715, -0.073118, 0.260024, -0.705603, -0.209281, -0.126439, 0.028927, -0.135015, -0.060022, 0.212988, -0.611758, -0.097239, 0.145474, 0.145474, 0.145474, 0.345162, 0.138693, 0.138693, 0.366006, 0.366006, 0.138803, 0.127272, 0.059362, 0.414905, 0.126654, 0.126654]"
CSc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.346756, -0.052255, -0.074975, 0.109206, -0.377287, 0.129447, -0.253729, 1.29678, -0.802938, -0.658671, -0.658671, 0.276013, -0.279126, 0.159261, -0.27196, -0.27196, 0.145049, 0.145049, 0.145049, 0.112651, 0.106288, 0.412228, 0.412228, 0.088698, 0.127595, 0.127595, 0.127595, 0.127595]"
Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n(O)c1O,"[-0.730891, 0.20109, -0.613223, 0.3996, -0.389924, 0.256261, -0.161711, -0.130406, 0.122235, -0.125682, -0.181821, 0.777493, -0.254973, -0.254973, -0.254973, -0.185334, -0.03459, -0.438995, 0.122031, -0.518045, 0.352675, 0.352675, 0.363147, 0.111352, 0.143154, 0.164861, 0.44135, 0.467617]"
O=C1CC[NH2+]C(c2sccc2C(F)(F)F)C1,"[-0.569203, 0.547339, -0.314745, 0.01669, -0.229726, 0.160707, -0.060474, 0.129194, -0.168092, -0.11939, -0.185864, 0.779923, -0.251608, -0.251608, -0.251608, -0.341749, 0.163683, 0.163683, 0.127691, 0.127691, 0.362005, 0.362005, 0.131067, 0.186335, 0.156488, 0.164784, 0.164784]"
CC([NH2+]C1CCCCC1O)c1sccc1Br,"[-0.389667, 0.178359, -0.26582, 0.085275, -0.19581, -0.119775, -0.120555, -0.210097, 0.215479, -0.625095, -0.115283, 0.110939, -0.159777, -0.160925, 0.048993, -0.073389, 0.137026, 0.137026, 0.137026, 0.115302, 0.343995, 0.343995, 0.093358, 0.087258, 0.087258, 0.077162, 0.077162, 0.074391, 0.074391, 0.089835, 0.089835, 0.058206, 0.441646, 0.180881, 0.151397]"
COc1ccc(-n2c(CSc3nc[nH]n3)nc3ccccc23)cc1,"[-0.13304, -0.239438, 0.259655, -0.210515, -0.134892, 0.142164, -0.126561, 0.344801, -0.230792, -0.055298, 0.26847, -0.520743, 0.185351, -0.091041, -0.38492, -0.593953, 0.160501, -0.166636, -0.116178, -0.09913, -0.178221, 0.097451, -0.134892, -0.210515, 0.10792, 0.10792, 0.10792, 0.136511, 0.135437, 0.156113, 0.156113, 0.157379, 0.365327, 0.124758, 0.108735, 0.10755, 0.12474, 0.135437, 0.136511]"
Cc1cc(C)cc(N(C)c2ncc(C[NH3+])cc2Cl)c1,"[-0.375074, 0.184263, -0.2473, 0.184263, -0.375074, -0.267083, 0.180803, -0.164873, -0.207284, 0.280065, -0.424365, 0.050312, 0.003953, 0.010392, -0.439862, -0.149535, 0.024968, -0.085977, -0.267083, 0.119431, 0.119431, 0.119431, 0.114357, 0.119431, 0.119431, 0.119431, 0.126159, 0.107902, 0.107902, 0.107902, 0.104442, 0.112938, 0.112938, 0.39607, 0.39607, 0.39607, 0.158992, 0.126159]"
CCOC(C)c1noc(COn2nnc3ccccc23)n1,"[-0.376509, 0.117035, -0.331968, 0.18916, -0.399075, 0.293454, -0.283967, -0.078241, 0.383928, -0.082095, -0.170995, 0.133045, -0.138271, -0.252354, 0.115535, -0.124991, -0.090298, -0.066033, -0.142197, 0.04091, -0.489156, 0.116055, 0.116055, 0.116055, 0.051273, 0.051273, 0.076798, 0.127797, 0.127797, 0.127797, 0.15975, 0.15975, 0.140207, 0.120413, 0.122892, 0.139168]"
Cc1cc(C(=O)Nc2nccn2CC(C)C)c(Br)s1,"[-0.363749, 0.116329, -0.213395, -0.105937, 0.601407, -0.622348, -0.470327, 0.411117, -0.592821, -0.02678, -0.117141, -0.022142, -0.061989, 0.105803, -0.363413, -0.363413, -0.025228, -0.026103, 0.051628, 0.13511, 0.13511, 0.13511, 0.160503, 0.376421, 0.12846, 0.150434, 0.093044, 0.093044, 0.052318, 0.104825, 0.104825, 0.104825, 0.104825, 0.104825, 0.104825]"
CC1CCc2noc(C3CCN(C(=O)c4n[nH]cc4Cl)CC3)c2C1,"[-0.36383, 0.080485, -0.150957, -0.176687, 0.208361, -0.404451, -0.077226, 0.16369, -0.027349, -0.178118, -0.024139, -0.121699, 0.491071, -0.666571, -0.014108, -0.351987, -0.050541, -0.078185, -0.003771, -0.05883, -0.024139, -0.178118, -0.114114, -0.161698, 0.104304, 0.104304, 0.104304, 0.051356, 0.082682, 0.082682, 0.104854, 0.104854, 0.089581, 0.092597, 0.092597, 0.089957, 0.089957, 0.369643, 0.174119, 0.089957, 0.089957, 0.092597, 0.092597, 0.090006, 0.090006]"
[NH3+]CCC(c1ccccn1)c1ccc(Br)s1,"[-0.432726, 0.054854, -0.19612, -0.057967, 0.238042, -0.192271, -0.028261, -0.153642, 0.093271, -0.411664, 0.011086, -0.165334, -0.16234, 0.001511, -0.066524, 0.045186, 0.395555, 0.395555, 0.395555, 0.090327, 0.090327, 0.090468, 0.090468, 0.109512, 0.131289, 0.12161, 0.124491, 0.091794, 0.145872, 0.150077]"
CC(C)C(C[NH3+])C(=O)N1CCC(c2ccccc2)C1,"[-0.367522, 0.113205, -0.367522, -0.180266, 0.036774, -0.431946, 0.510859, -0.675857, -0.151488, -0.022855, -0.168992, -0.018001, 0.072883, -0.159412, -0.095742, -0.116028, -0.095742, -0.159412, -0.048807, 0.108189, 0.108189, 0.108189, 0.06074, 0.108189, 0.108189, 0.108189, 0.10674, 0.09953, 0.09953, 0.394889, 0.394889, 0.394889, 0.079802, 0.079802, 0.093563, 0.093563, 0.07873, 0.111636, 0.106379, 0.106351, 0.106379, 0.111636, 0.078844, 0.078844]"
O=C1N(C(=O)CCCCC)C/C1=C(/CN=[N+]=[N-])C,"[-0.560016, 0.539937, -0.236866, 0.608746, -0.621199, -0.280126, -0.108777, -0.126393, -0.073153, -0.327914, -0.063457, -0.168873, 0.193752, -0.051013, -0.298147, 0.402131, -0.263894, -0.383199, 0.135044, 0.128792, 0.070874, 0.07345, 0.07, 0.070497, 0.062591, 0.06329, 0.096156, 0.094416, 0.096509, 0.120744, 0.119, 0.108313, 0.09677, 0.135563, 0.141945, 0.134508]"
O=C(N(c1ccccc1)C1=C(N)C(=O)c2c(cccc2)C1=O)C,"[-0.681565, 0.630555, -0.205104, 0.17377, -0.177171, -0.080986, -0.107749, -0.079084, -0.173457, -0.110284, 0.170955, -0.538173, 0.393452, -0.456734, -0.061997, -0.030025, -0.089706, -0.056297, -0.083219, -0.076099, 0.366658, -0.559721, -0.490811, 0.128254, 0.113989, 0.110439, 0.111286, 0.124107, 0.38699, 0.379953, 0.118141, 0.120129, 0.124212, 0.121034, 0.170249, 0.152783, 0.161224]"
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]"
O=c1nc(N)ccn1[C@]1(C#N)O[C@H](CO)[C@@H](O)[C@]1(O)C,"[-0.705153, 0.681842, -0.706805, 0.551076, -0.630409, -0.338736, 0.114091, -0.206717, 0.263332, 0.25389, -0.43538, -0.310639, 0.107119, 0.070394, -0.618467, 0.108461, -0.582208, 0.257227, -0.591192, -0.429633, 0.404187, 0.389924, 0.173249, 0.134675, 0.072205, 0.064902, 0.07124, 0.442049, 0.094223, 0.456732, 0.422255, 0.137513, 0.139456, 0.145299]"
CSc1ncc(Br)c(C(=O)Nc2ncccn2)n1,"[-0.355565, -0.021697, 0.34126, -0.363154, 0.12353, 0.00434, -0.06183, 0.11999, 0.562396, -0.580809, -0.429054, 0.567426, -0.479314, 0.168718, -0.217116, 0.168718, -0.479314, -0.359861, 0.149508, 0.149508, 0.149508, 0.13917, 0.329325, 0.113436, 0.147446, 0.113436]"
CCOc1ccc2ccccc2c1C(=O)NCC(C)(O)COC,"[-0.37341, 0.115054, -0.253749, 0.256707, -0.216818, -0.101653, 0.045132, -0.141419, -0.111725, -0.082586, -0.156112, 0.069554, -0.241883, 0.589001, -0.71309, -0.384092, -0.064623, 0.345236, -0.431433, -0.658385, -0.052741, -0.263951, -0.135451, 0.118769, 0.118769, 0.118769, 0.073691, 0.073691, 0.135917, 0.123928, 0.114964, 0.108708, 0.109969, 0.10973, 0.339213, 0.084497, 0.084497, 0.124011, 0.124011, 0.124011, 0.430554, 0.081709, 0.081709, 0.093773, 0.093773, 0.093773]"
C[NH+]1CC(C(=O)NC2CC2)C2(CCc3ccccc3C2=O)C1,"[-0.245274, 0.050346, -0.065708, -0.157053, 0.567115, -0.671668, -0.413328, 0.142651, -0.258395, -0.258395, 0.021292, -0.193386, -0.178338, 0.125904, -0.165484, -0.045032, -0.112608, -0.076542, -0.107984, 0.425294, -0.533334, -0.083674, 0.144895, 0.144895, 0.144895, 0.346504, 0.136975, 0.136975, 0.104426, 0.328955, 0.080252, 0.125294, 0.125294, 0.125294, 0.125294, 0.102639, 0.102639, 0.108258, 0.108258, 0.123323, 0.115882, 0.118077, 0.111239, 0.136668, 0.136668]"
Cn1cnc(S(=O)(=O)NCC(=O)N2CC(C)(C)C2(C)C)c1,"[-0.242356, 0.088394, 0.125798, -0.441774, -0.082875, 1.208652, -0.656935, -0.656935, -0.540592, -0.091473, 0.516136, -0.653867, -0.218447, -0.089979, 0.157882, -0.37902, -0.37902, 0.278867, -0.403675, -0.403675, -0.061479, 0.137217, 0.137217, 0.137217, 0.162946, 0.324437, 0.123273, 0.123273, 0.095594, 0.095594, 0.113378, 0.113378, 0.113378, 0.113378, 0.113378, 0.113378, 0.121411, 0.121411, 0.121411, 0.121411, 0.121411, 0.121411, 0.180869]"
COC(=O)C1C(C)=NC(C(=O)NCc2ccccc2OC)=C1C,"[-0.134343, -0.248604, 0.648353, -0.588771, -0.284365, 0.368565, -0.426971, -0.455763, -0.015491, 0.534139, -0.675532, -0.377386, 0.016099, -0.038592, -0.121716, -0.140352, -0.073596, -0.241678, 0.216308, -0.228004, -0.130532, 0.148736, -0.377713, 0.116479, 0.116479, 0.116479, 0.201791, 0.146997, 0.146997, 0.146997, 0.316289, 0.078657, 0.078657, 0.112074, 0.104866, 0.110109, 0.126384, 0.10532, 0.10532, 0.10532, 0.130664, 0.130664, 0.130664]"
Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]CC3C)c12,"[-0.384213, 0.084581, 0.028554, -0.409419, 0.078829, 0.023328, -0.083486, -0.085926, -0.051391, -0.156779, 1.159082, -0.62347, -0.62347, -0.358251, -0.019362, -0.176349, -0.005739, -0.197653, -0.064421, 0.177535, -0.398255, 0.040919, 0.127975, 0.127975, 0.127975, 0.108812, 0.105359, 0.135664, 0.135094, 0.135462, 0.086455, 0.086455, 0.113186, 0.113186, 0.10374, 0.10374, 0.37363, 0.37363, 0.115726, 0.115726, 0.079394, 0.12539, 0.12539, 0.12539]"
N#Cc1ccnc(C=Cc2cn(-c3ccc(F)cc3Cl)nn2)n1,"[-0.42666, 0.285433, 0.25189, -0.196626, 0.173991, -0.408657, 0.431582, -0.203082, -0.067419, 0.13739, -0.126577, 0.155166, 0.061334, -0.122761, -0.217178, 0.320903, -0.156859, -0.286121, 0.124116, -0.108612, -0.120571, -0.305183, -0.449015, 0.176359, 0.122163, 0.127492, 0.123521, 0.198174, 0.160211, 0.164245, 0.181353]"
Nc1ccc2nc(-c3c(F)cccc3Cl)nn2c1,"[-0.703823, 0.264191, -0.162307, -0.174447, 0.274473, -0.602141, 0.34398, -0.173176, 0.293436, -0.145508, -0.239082, -0.02678, -0.189053, 0.152681, -0.102736, -0.472216, 0.207629, -0.181139, 0.376893, 0.365955, 0.146184, 0.153861, 0.156771, 0.129059, 0.140648, 0.166648]"
CCCCC(CC)C(=O)NC(C)c1c(C)noc1C,"[-0.328228, -0.073052, -0.124529, -0.147954, -0.113196, -0.083299, -0.326894, 0.573395, -0.695508, -0.4472, 0.219555, -0.394194, -0.210053, 0.260546, -0.388194, -0.394428, -0.095305, 0.288427, -0.413526, 0.096426, 0.096426, 0.096426, 0.064597, 0.064597, 0.071284, 0.071284, 0.074818, 0.074818, 0.082947, 0.073529, 0.073529, 0.10002, 0.10002, 0.10002, 0.327066, 0.06912, 0.122024, 0.122024, 0.122024, 0.145275, 0.145275, 0.145275, 0.151604, 0.151604, 0.151604]"
Cc1ccc(Br)cc1C(C)(C)[NH+]1CC[NH2+]CC1,"[-0.381994, 0.131025, -0.131152, -0.140884, 0.113815, -0.132832, -0.194725, -0.016807, 0.294629, -0.436877, -0.436877, -0.069881, -0.08379, -0.025875, -0.180035, -0.025875, -0.08379, 0.126084, 0.126084, 0.126084, 0.126843, 0.134473, 0.105689, 0.146288, 0.146288, 0.146288, 0.146288, 0.146288, 0.146288, 0.3284, 0.143795, 0.143795, 0.131362, 0.131362, 0.374954, 0.374954, 0.131362, 0.131362, 0.143795, 0.143795]"
[O-]C(=O)C1[NH2+]C2(c3[nH]c4c(cccc4)c3C1)CC[NH+](CCC)CC2,"[-0.798874, 0.680248, -0.777092, 0.006488, -0.273759, 0.220929, 0.049756, -0.319997, 0.174635, -0.040142, -0.13766, -0.139319, -0.114139, -0.200842, -0.08054, -0.16756, -0.237199, -0.039202, -0.018013, -0.044157, -0.105467, -0.318776, -0.034665, -0.249859, 0.131521, 0.363869, 0.365434, 0.329821, 0.111028, 0.103518, 0.104823, 0.130906, 0.111554, 0.102057, 0.143408, 0.134583, 0.120401, 0.133095, 0.332157, 0.103497, 0.119721, 0.088862, 0.080881, 0.103713, 0.107953, 0.104898, 0.122818, 0.131404, 0.15008, 0.133203]"
CC[NH+]1CCCC(NC2=CC(=O)OC23CCCCC3)C1,"[-0.359307, 0.012098, -0.010548, -0.040159, -0.147674, -0.193356, 0.143212, -0.323946, 0.234364, -0.504273, 0.636919, -0.708852, -0.38047, 0.247657, -0.211461, -0.112178, -0.128799, -0.112178, -0.211461, -0.102377, 0.124155, 0.124155, 0.124155, 0.108499, 0.108499, 0.331961, 0.112163, 0.112163, 0.099876, 0.099876, 0.095253, 0.095253, 0.104565, 0.336634, 0.19401, 0.100954, 0.100954, 0.073522, 0.073522, 0.071346, 0.071346, 0.073522, 0.073522, 0.100954, 0.100954, 0.130489, 0.130489]"
O=C([O-])CCc1nn(-c2ccccc2Cl)c(O)cc1=O,"[-0.818419, 0.754513, -0.870368, -0.276085, -0.153197, 0.126885, -0.273104, 0.03434, 0.078076, -0.148081, -0.087798, -0.068105, -0.15089, 0.084188, -0.103148, 0.433793, -0.493302, -0.444533, 0.409109, -0.658689, 0.11399, 0.11399, 0.093398, 0.093398, 0.142842, 0.122535, 0.119733, 0.142828, 0.488584, 0.193515]"
O(c1ncc(C=NO)cn1)C[C@H]1CC[N@H+](Cc2ccccc2)CC1,"[-0.274898, 0.579881, -0.519084, 0.143228, -0.058291, 0.019517, -0.162124, -0.451337, 0.156073, -0.479927, 0.030814, -0.005454, -0.186788, -0.037462, -0.009501, -0.096346, 0.061019, -0.14797, -0.092822, -0.097056, -0.09261, -0.148317, -0.037326, -0.184474, 0.124117, 0.123748, 0.454582, 0.104912, 0.08137, 0.083711, 0.077526, 0.104008, 0.103365, 0.120294, 0.119269, 0.311236, 0.136215, 0.125535, 0.12029, 0.112062, 0.11056, 0.111058, 0.128922, 0.121007, 0.104038, 0.105657, 0.107772]"
O=C1NC2(Nc3ncccc31)C(=O)Nc1c2ccc(Cl)c1F,"[-0.678041, 0.594108, -0.459559, 0.265219, -0.461913, 0.406088, -0.481282, 0.148943, -0.192405, -0.003808, -0.217485, 0.52823, -0.582665, -0.377469, 0.100158, -0.098554, -0.085375, -0.156447, 0.043582, -0.097585, 0.14306, -0.12304, 0.380858, 0.367602, 0.099537, 0.132296, 0.128534, 0.406968, 0.12735, 0.143096]"
Cc1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)n1C,"[-0.391269, 0.16492, -0.331148, -0.284083, 0.059077, -0.052478, -0.225654, 0.658107, -0.669341, -0.426321, 0.255298, -0.202865, -0.045716, -0.124937, -0.068184, -0.171197, 0.519034, -0.584228, 0.007674, -0.217331, 0.128354, 0.128354, 0.128354, 0.144015, 0.133669, 0.111493, 0.111493, 0.392821, 0.149789, 0.117138, 0.118792, 0.116421, 0.116649, 0.116649, 0.116649]"
CC(C)(C)OC(=O)N1CC(O)(c2ccccc2F)C1,"[-0.43345, 0.456103, -0.43345, -0.43345, -0.350102, 0.699558, -0.669444, -0.260926, -0.116168, 0.333432, -0.638146, -0.122951, -0.104667, -0.121821, -0.064423, -0.238082, 0.269764, -0.160087, -0.116168, 0.126865, 0.126865, 0.126865, 0.126865, 0.126865, 0.126865, 0.126865, 0.126865, 0.126865, 0.106113, 0.106113, 0.444211, 0.118383, 0.111001, 0.114681, 0.14997, 0.106113, 0.106113]"
CCOc1ccccc1C/N=c1/c(OCC)c([O-])c1=O,"[-0.367742, 0.114882, -0.269624, 0.21483, -0.245039, -0.08866, -0.150356, -0.136167, -0.030649, 0.017212, -0.499093, 0.052001, 0.061561, -0.209999, 0.123967, -0.372207, 0.176156, -0.67805, 0.294743, -0.54137, 0.117392, 0.117392, 0.117392, 0.066749, 0.066749, 0.123939, 0.107292, 0.107146, 0.087974, 0.06613, 0.06613, 0.068575, 0.068575, 0.117392, 0.117392, 0.117392]"
O=C(Nc1nc2ncccn2n1)C1CC(=O)N(c2ccc(F)cc2)C1,"[-0.590277, 0.600482, -0.433604, 0.533426, -0.640264, 0.446498, -0.463904, 0.167353, -0.215591, 0.063273, 0.140542, -0.478197, -0.106729, -0.286883, 0.561158, -0.64616, -0.165931, 0.168138, -0.155197, -0.219153, 0.284374, -0.171891, -0.219153, -0.155197, -0.039671, 0.387292, 0.118115, 0.163851, 0.177029, 0.133231, 0.145952, 0.145952, 0.131801, 0.152398, 0.152398, 0.131801, 0.091368, 0.091368]"
CCS(=O)(=O)c1cccnc1Br,"[-0.302025, -0.282932, 1.157549, -0.674534, -0.674534, -0.18213, -0.018324, -0.126295, 0.14304, -0.375238, 0.264618, -0.098356, 0.121187, 0.121187, 0.121187, 0.192329, 0.192329, 0.155035, 0.149025, 0.116882]"
Cc1nn(C)c(N(C)C(C)CC(C)C)c1C(=O)[O-],"[-0.380211, 0.246521, -0.52101, 0.127243, -0.238184, 0.186951, -0.231397, -0.203262, 0.169556, -0.394356, -0.226587, 0.142135, -0.365944, -0.365944, -0.326441, 0.750176, -0.806051, -0.834093, 0.131164, 0.131164, 0.131164, 0.124391, 0.124391, 0.124391, 0.103828, 0.103828, 0.103828, 0.044712, 0.11566, 0.11566, 0.11566, 0.078687, 0.078687, 0.039054, 0.100772, 0.100772, 0.100772, 0.100772, 0.100772, 0.100772]"
COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1,"[-0.138608, -0.209094, 0.310188, -0.213661, -0.032288, -0.180227, 1.123644, -0.552565, -0.552565, -0.147696, -0.194433, 0.609762, -0.642458, -0.410543, 0.225609, 0.017599, -0.121532, -0.085448, -0.084014, -0.085448, -0.121532, -0.032288, -0.213661, 0.114748, 0.114748, 0.114748, 0.153781, 0.138767, 0.218027, 0.122063, 0.114075, 0.111612, 0.114075, 0.122063, 0.138767, 0.153781]"
C=CC[C@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccco1,"[-0.344259, -0.008184, -0.19054, 0.057227, 0.664423, -0.790063, -0.768436, 0.042882, -0.124299, -0.076469, -0.101567, -0.090578, -0.100479, 0.499653, -0.649038, -0.193093, -0.076915, 0.193286, -0.249954, -0.201496, 0.008126, -0.177863, 0.137051, 0.137051, 0.094684, 0.09813, 0.09813, 0.113707, 0.11483, 0.114067, 0.117241, 0.110141, 0.110141, 0.15403, 0.146723, 0.131711]"
S(c1c(C([O-])=O)nccc1)C(=O)c1ccccc1,"[-0.131962, 0.012939, 0.096335, 0.656349, -0.773847, -0.79599, -0.41854, 0.120946, -0.139413, -0.057083, 0.436333, -0.443762, -0.025162, -0.115241, -0.085862, -0.090083, -0.088283, -0.116546, 0.09954, 0.135545, 0.135206, 0.114213, 0.118102, 0.113618, 0.116748, 0.125899]"
COc1c(Cl)cc(C)c2cc(CCC#N)c(=O)[nH]c12,"[-0.129428, -0.248177, 0.076694, 0.074912, -0.095329, -0.238371, 0.151239, -0.375752, -0.053782, -0.107864, -0.042525, -0.131041, -0.1899, 0.403473, -0.573919, 0.540596, -0.693037, -0.349179, 0.131297, 0.104317, 0.104317, 0.104317, 0.138312, 0.12935, 0.12935, 0.12935, 0.12983, 0.100914, 0.100914, 0.160988, 0.160988, 0.357146]"
COCC1(C)OC(C)(n2cnc3c(=O)[nH]cnc23)C(C)(C)C1(C)O,"[-0.139897, -0.269279, -0.01962, 0.231039, -0.420606, -0.386496, 0.385835, -0.442492, -0.118659, 0.1682, -0.478306, -0.072517, 0.540798, -0.685888, -0.350069, 0.27077, -0.446925, 0.273974, 0.060728, -0.365177, -0.365177, 0.272053, -0.439532, -0.591905, 0.094222, 0.094222, 0.094222, 0.071651, 0.071651, 0.124188, 0.124188, 0.124188, 0.137047, 0.137047, 0.137047, 0.136669, 0.392989, 0.131131, 0.114526, 0.114526, 0.114526, 0.114526, 0.114526, 0.114526, 0.131609, 0.131609, 0.131609, 0.4367]"
C=CCN(CC=C)C(=O)c1ccccc1NC(=O)c1ccccc1C,"[-0.326967, -0.056972, -0.030811, -0.16347, -0.030811, -0.056972, -0.326967, 0.505968, -0.639972, -0.127078, -0.100774, -0.099996, -0.069209, -0.173161, 0.196052, -0.416851, 0.597243, -0.670742, -0.124559, -0.104356, -0.10108, -0.082397, -0.159052, 0.146158, -0.382958, 0.139177, 0.139177, 0.09812, 0.099329, 0.099329, 0.099329, 0.099329, 0.09812, 0.139177, 0.139177, 0.121294, 0.115455, 0.116117, 0.123585, 0.337901, 0.113802, 0.114209, 0.110422, 0.118885, 0.125934, 0.125934, 0.125934]"
N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCC1(C2)OCCO1,"[-0.533949, 0.34235, -0.164783, 0.299626, -0.62336, -0.155713, 0.34534, -0.538851, 0.051998, 0.056568, -0.135145, -0.088171, -0.1024, -0.088171, -0.135145, -0.009843, 0.098919, -0.156005, -0.250584, 0.468512, -0.294182, -0.382474, 0.045255, 0.045255, -0.382474, 0.380783, 0.380783, 0.118101, 0.109659, 0.109226, 0.109659, 0.118101, 0.103732, 0.103732, 0.113416, 0.113416, 0.112871, 0.112871, 0.075269, 0.075269, 0.075269, 0.075269]"
Cc1ccccc1-c1csc(C(C[NH3+])[NH+](C)C)n1,"[-0.37624, 0.130194, -0.164351, -0.091318, -0.110138, -0.133717, -0.024063, 0.199291, -0.248645, 0.118739, 0.110854, 0.017024, -0.022436, -0.429283, 0.062988, -0.255022, -0.255022, -0.399259, 0.12074, 0.12074, 0.12074, 0.111505, 0.106394, 0.11015, 0.112471, 0.196682, 0.157452, 0.13999, 0.13999, 0.400716, 0.400716, 0.400716, 0.32418, 0.151203, 0.151203, 0.151203, 0.151203, 0.151203, 0.151203]"
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]"
Cc1nc2ccc(Cl)cn2c1C([NH3+])C[NH+](C)C,"[-0.401308, 0.241783, -0.603045, 0.293319, -0.164081, -0.133453, 0.104644, -0.111041, -0.086471, 0.04244, -0.084565, 0.139135, -0.470141, -0.139927, 0.090163, -0.258912, -0.258912, 0.144241, 0.144241, 0.144241, 0.159058, 0.148749, 0.173264, 0.127863, 0.399377, 0.399377, 0.399377, 0.154034, 0.154034, 0.331509, 0.153501, 0.153501, 0.153501, 0.153501, 0.153501, 0.153501]"
Clc1cc2[nH]c(C([O-])=O)c(CCCl)c2cc1,"[-0.165157, 0.157567, -0.269586, 0.195605, -0.296833, -0.026293, 0.668545, -0.790873, -0.835445, -0.019232, -0.142354, -0.01085, -0.238461, -0.060979, -0.102621, -0.204845, 0.156322, 0.34733, 0.088917, 0.089, 0.11086, 0.110734, 0.111792, 0.126855]"
Cc1ccc(C)c(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,"[-0.37099, 0.157615, -0.157522, -0.146818, 0.114268, -0.375582, -0.002959, -0.13972, -0.036302, -0.356192, 0.470033, -0.521125, -0.440563, 0.455866, -0.606393, -0.161846, -0.219191, 0.613847, -0.630763, -0.206779, -0.197448, 0.531794, -0.62094, -0.198582, 0.118995, 0.118995, 0.118995, 0.111553, 0.112992, 0.115918, 0.115918, 0.115918, 0.118855, 0.114922, 0.114922, 0.114922, 0.38428, 0.38428, 0.133214, 0.133214, 0.133214, 0.123933, 0.123933, 0.123933, 0.113391]"
Cc1cc2[nH]c3c(C#N)c(OC(=O)N(C)C)c(C)c(=O)n3c2cc1C,"[-0.3668, 0.113524, -0.245098, 0.152954, -0.317229, 0.326863, -0.254117, 0.36336, -0.546226, 0.246726, -0.292597, 0.67605, -0.652848, -0.135044, -0.215633, -0.214788, -0.147436, -0.330235, 0.500605, -0.604844, -0.14062, 0.095012, -0.22275, 0.101558, -0.366725, 0.12119, 0.12119, 0.12119, 0.148921, 0.395049, 0.116754, 0.116754, 0.116754, 0.116754, 0.116754, 0.116754, 0.125558, 0.125558, 0.125558, 0.128025, 0.12119, 0.12119, 0.12119]"
COc1ccc(OC)c(C2CC[NH+](C3C(=O)C(=O)C3=O)C2)c1,"[-0.126332, -0.259482, 0.236731, -0.22508, -0.213862, 0.178436, -0.215186, -0.132934, -0.006233, 0.000122, -0.169266, -0.026909, 0.015554, -0.157292, 0.360594, -0.324734, 0.268311, -0.275664, 0.360594, -0.324734, -0.067009, -0.262841, 0.103468, 0.103468, 0.103468, 0.129679, 0.130769, 0.103198, 0.103198, 0.103198, 0.079854, 0.097378, 0.097378, 0.121, 0.121, 0.346616, 0.224909, 0.130782, 0.130782, 0.137066]"
Cc1ccc(S(=O)(=O)Oc2cc(N)c3c(n2)CCC3)cc1,"[-0.388958, 0.204307, -0.153095, -0.059928, -0.147862, 1.243945, -0.610891, -0.610891, -0.389469, 0.463613, -0.413809, 0.329173, -0.658958, -0.148072, 0.254516, -0.580405, -0.195706, -0.10547, -0.131989, -0.059928, -0.153095, 0.130866, 0.130866, 0.130866, 0.133536, 0.135812, 0.16814, 0.364301, 0.364301, 0.09402, 0.09402, 0.072192, 0.072192, 0.076257, 0.076257, 0.135812, 0.133536]"
CCOC1CC([NH+](C)Cc2cncs2)C12CCCCC2,"[-0.361415, 0.113212, -0.297624, 0.148779, -0.281029, 0.059771, 0.004648, -0.240446, -0.078208, -0.036465, -0.001246, -0.388554, 0.030934, 0.080761, 0.050967, -0.176764, -0.119687, -0.119905, -0.119687, -0.176764, 0.111235, 0.111235, 0.111235, 0.047818, 0.047818, 0.042386, 0.119274, 0.119274, 0.108642, 0.296949, 0.144675, 0.144675, 0.144675, 0.152162, 0.152162, 0.145678, 0.170448, 0.084049, 0.084049, 0.06854, 0.06854, 0.064015, 0.064015, 0.06854, 0.06854, 0.084049, 0.084049]"
C[NH+](C)Cc1cc(CC2CC([NH+](C)C)C2(C)C)no1,"[-0.248141, 0.09464, -0.248141, -0.130506, 0.237232, -0.349186, 0.261389, -0.209115, -0.011643, -0.236856, 0.042656, 0.069864, -0.245909, -0.245909, 0.172468, -0.398368, -0.398368, -0.344475, -0.080526, 0.147073, 0.147073, 0.147073, 0.332697, 0.147073, 0.147073, 0.147073, 0.164468, 0.164468, 0.202449, 0.112324, 0.112324, 0.069469, 0.107519, 0.107519, 0.094891, 0.341211, 0.142901, 0.142901, 0.142901, 0.142901, 0.142901, 0.142901, 0.119952, 0.119952, 0.119952, 0.119952, 0.119952, 0.119952]"
Nc1nonc1-c1nnc(C(O)c2ccc(O)cc2)o1,"[-0.636013, 0.377626, -0.404811, 0.086976, -0.198703, -0.014664, 0.33911, -0.273712, -0.326297, 0.336806, 0.136069, -0.598527, -0.028169, -0.105044, -0.23648, 0.344482, -0.563973, -0.23648, -0.105044, -0.200219, 0.385674, 0.385674, 0.117094, 0.431795, 0.119324, 0.141588, 0.465006, 0.141588, 0.119324]"
O=C(C1CC1c1ccc(F)cc1F)N1CCC12CCC2,"[-0.699712, 0.545352, -0.177675, -0.241167, -0.021845, -0.053167, -0.090428, -0.257541, 0.320737, -0.163948, -0.369883, 0.274205, -0.14067, -0.229339, -0.009241, -0.22486, 0.265258, -0.22486, -0.127431, -0.22486, 0.112883, 0.131477, 0.131477, 0.093688, 0.126727, 0.15087, 0.18759, 0.082891, 0.082891, 0.099717, 0.099717, 0.099717, 0.099717, 0.076139, 0.076139, 0.099717, 0.099717]"
Cc1noc(-c2ccc3c(c2)NC(=O)C(C)S3)c1N,"[-0.373569, 0.205977, -0.38171, -0.081615, 0.049696, 0.054241, -0.139481, -0.116653, -0.039507, 0.201259, -0.223938, -0.416689, 0.577398, -0.646135, -0.066452, -0.338213, -0.090069, 0.08988, -0.669473, 0.140528, 0.140528, 0.140528, 0.115891, 0.127577, 0.144641, 0.385591, 0.130815, 0.123526, 0.123526, 0.123526, 0.354186, 0.354186]"
O=C1CCCn2c1ccc2C(=O)c1ccc(Cl)cc1,"[-0.589298, 0.469443, -0.256937, -0.136237, -0.04186, 0.041346, -0.001612, -0.169835, -0.171196, 0.003949, 0.407095, -0.543696, -0.042481, -0.082434, -0.156964, 0.167097, -0.138848, -0.156964, -0.082434, 0.127589, 0.127589, 0.098264, 0.098264, 0.096616, 0.096616, 0.147175, 0.146312, 0.127055, 0.144665, 0.144665, 0.127055]"
O=C1N[C@@]2(C[C@H]3CC[C@@H]2N3C(=O)c2ccncc2)Nc2ccccc21,"[-0.702926, 0.586082, -0.485762, 0.3674, -0.289736, 0.143334, -0.180787, -0.17169, -0.012747, -0.208165, 0.515179, -0.659448, 0.015857, -0.162961, 0.115, -0.417548, 0.115, -0.162961, -0.464052, 0.258306, -0.218261, -0.050331, -0.149039, -0.07082, -0.181769, 0.356546, 0.129198, 0.129198, 0.08309, 0.09464, 0.09464, 0.096343, 0.096343, 0.100056, 0.145173, 0.101397, 0.101397, 0.145173, 0.335276, 0.134811, 0.111803, 0.110887, 0.106872]"
C[NH+]1CCc2nc3sc4c(=O)[nH]cnc4c3c(-c3ccccc3)c2C1,"[-0.242455, 0.037367, -0.029384, -0.228289, 0.257844, -0.434556, 0.177997, 0.057387, -0.220849, 0.566, -0.68095, -0.344461, 0.26505, -0.412016, 0.228363, -0.092877, 0.076027, 0.060636, -0.137352, -0.089215, -0.100094, -0.089215, -0.137352, -0.061032, -0.070357, 0.146234, 0.146234, 0.146234, 0.345701, 0.123087, 0.123087, 0.130412, 0.130412, 0.405607, 0.129395, 0.118297, 0.108386, 0.105329, 0.108386, 0.118297, 0.129342, 0.129342]"
N#Cc1c([NH+]=CN(C)C)ncc2c1[nH]c1c2cccc1,"[-0.48127, 0.337575, -0.191528, 0.358736, -0.310716, 0.224594, 0.118012, -0.264068, -0.274018, -0.431482, 0.119574, -0.099137, 0.219466, -0.314352, 0.187143, -0.030207, -0.114896, -0.125083, -0.084017, -0.196481, 0.322998, 0.160146, 0.138209, 0.137895, 0.154111, 0.1554, 0.152236, 0.151049, 0.12207, 0.376034, 0.120207, 0.110121, 0.112192, 0.139487]"
O=C([O-])c1ncn2c1C(C[NH+]1CCCC1)[NH2+]CC2,"[-0.83041, 0.664958, -0.750473, -0.025295, -0.52225, 0.117573, -0.007328, 0.045195, 0.083648, -0.134133, 0.011098, -0.038353, -0.140013, -0.13609, -0.038224, -0.217698, -0.042854, -0.058753, 0.153903, 0.130612, 0.141795, 0.145536, 0.319661, 0.125732, 0.124935, 0.092694, 0.085292, 0.095051, 0.084815, 0.117349, 0.109429, 0.395031, 0.357752, 0.144725, 0.142794, 0.114123, 0.138173]"
O=C1c2cccc(F)c2OCCC1C[NH+]1CCCCC1,"[-0.509662, 0.486391, -0.123714, -0.117171, -0.077939, -0.195655, 0.198191, -0.144249, 0.125431, -0.282479, 0.070011, -0.195637, -0.125805, -0.059741, -0.010793, -0.044903, -0.153341, -0.130327, -0.153341, -0.044903, 0.124843, 0.123419, 0.15396, 0.085293, 0.085293, 0.112783, 0.112783, 0.114967, 0.113382, 0.113382, 0.3409, 0.118249, 0.118249, 0.09389, 0.09389, 0.080036, 0.080036, 0.09389, 0.09389, 0.118249, 0.118249]"
Nc1cc(Br)cc(I)c1,"[-0.685005, 0.346748, -0.292776, 0.15275, -0.142508, -0.253695, 0.10557, -0.110302, -0.278562, 0.364728, 0.364728, 0.14899, 0.135724, 0.14361]"
CN(Cc1ccccc1)Cc1cc(CC2([NH3+])COC2)no1,"[-0.23141, -0.161783, -0.074591, 0.085838, -0.159811, -0.095319, -0.115444, -0.098426, -0.143325, -0.113983, 0.249106, -0.351328, 0.250695, -0.277333, 0.270206, -0.502676, -0.028926, -0.354876, -0.027777, -0.3406, -0.083354, 0.095789, 0.095789, 0.095789, 0.075152, 0.075152, 0.104007, 0.105605, 0.10594, 0.105605, 0.104007, 0.103489, 0.103489, 0.19817, 0.147789, 0.147789, 0.411037, 0.411037, 0.411037, 0.102111, 0.102111, 0.102111, 0.102111]"
CCC1CCCC[NH+]1Cc1c(C)[nH]c2c(OC)ccc(OC)c2c1=O,"[-0.315093, -0.147425, 0.111352, -0.187417, -0.127155, -0.153113, -0.0354, -0.050099, -0.063693, -0.234253, 0.314091, -0.421802, -0.291966, 0.130986, 0.133301, -0.215563, -0.132943, -0.174438, -0.243048, 0.24905, -0.212549, -0.134217, -0.207802, 0.409888, -0.641473, 0.106615, 0.106615, 0.106615, 0.091379, 0.091379, 0.096634, 0.099715, 0.099715, 0.081208, 0.081208, 0.098639, 0.098639, 0.107702, 0.107702, 0.292255, 0.124303, 0.124303, 0.153882, 0.153882, 0.153882, 0.350068, 0.105951, 0.105951, 0.105951, 0.141664, 0.136887, 0.106012, 0.106012, 0.106012]"
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]"
S(=O)(=O)(N1CC[NH+](C)CC1)CC(c1ccccc1)=C,"[1.195001, -0.6148, -0.639889, -0.321914, -0.032232, -0.067546, 0.046128, -0.244647, -0.059237, -0.029358, -0.373887, 0.143932, 0.056144, -0.146135, -0.096126, -0.109449, -0.094106, -0.146375, -0.359875, 0.079978, 0.118728, 0.127994, 0.132421, 0.333862, 0.141794, 0.149228, 0.142413, 0.137867, 0.127767, 0.094109, 0.089517, 0.179081, 0.191899, 0.113034, 0.107199, 0.10689, 0.108334, 0.109556, 0.152526, 0.150172]"
CC(Sc1cnn(C)c(=O)c1Br)c1ccccc1F,"[-0.361184, 0.070592, -0.141365, 0.043591, 0.004896, -0.239667, 0.145477, -0.258084, 0.437542, -0.643847, -0.043198, -0.033747, -0.055756, -0.109182, -0.116887, -0.061661, -0.228215, 0.246858, -0.157625, 0.12157, 0.12157, 0.12157, 0.092801, 0.140348, 0.138977, 0.138977, 0.138977, 0.115433, 0.112107, 0.111386, 0.147747]"
[O-]C(=O)C1=C2[C@H]([C@H]3N1C(=O)[C@@H]3[C@H](O)C)OCCC2,"[-0.817292, 0.696571, -0.803087, -0.023048, -0.021623, 0.130645, 0.048262, -0.293272, 0.555644, -0.532804, -0.231253, 0.311657, -0.64745, -0.41445, -0.358949, 0.068437, -0.166263, -0.144723, 0.06232, 0.09245, 0.14405, 0.032051, 0.439664, 0.122072, 0.121235, 0.126059, 0.055804, 0.074257, 0.09524, 0.086701, 0.095806, 0.09529]"
CCc1cc(Br)cc2c1OCCC2([NH3+])C(=O)[O-],"[-0.321898, -0.099101, 0.031247, -0.186212, 0.099297, -0.149978, -0.171564, -0.087009, 0.175975, -0.256677, 0.063039, -0.251605, 0.149238, -0.482908, 0.649812, -0.771119, -0.751498, 0.106744, 0.106744, 0.106744, 0.082722, 0.082722, 0.128053, 0.130586, 0.089089, 0.089089, 0.129664, 0.129664, 0.393046, 0.393046, 0.393046]"
Cn1c(C[NH+]2CC[NH+](C)CC2)c(Br)c(=O)n(C)c1=O,"[-0.241029, -0.092101, 0.187935, -0.148991, 0.003044, -0.084141, -0.070226, 0.036277, -0.253649, -0.080071, -0.082306, -0.192755, -0.012076, 0.51985, -0.602471, -0.149855, -0.207755, 0.590797, -0.618583, 0.154387, 0.137551, 0.141943, 0.161198, 0.175429, 0.298663, 0.16609, 0.164218, 0.151191, 0.149669, 0.350099, 0.155282, 0.144124, 0.144304, 0.144106, 0.163596, 0.150508, 0.147881, 0.129942, 0.131499, 0.136425]"
Cc1ccccc1CCc1nc2scc(N)n2n1,"[-0.370026, 0.103463, -0.169265, -0.115414, -0.116147, -0.157909, 0.045834, -0.14173, -0.207674, 0.377546, -0.581359, 0.223919, 0.080869, -0.413947, 0.361374, -0.699041, 0.060254, -0.425379, 0.117776, 0.117776, 0.117776, 0.107404, 0.105192, 0.105443, 0.102586, 0.088743, 0.088743, 0.113196, 0.113196, 0.203559, 0.381622, 0.381622]"
[S+]1(O)c2sc(S(=O)(=O)N)cc2C(O)CC1,"[0.707272, -0.53998, -0.213219, 0.230818, -0.184514, 1.289313, -0.657272, -0.605668, -0.825707, -0.113741, 0.06104, 0.22235, -0.61414, -0.196042, -0.232719, 0.4969, 0.414887, 0.419034, 0.169853, 0.086851, 0.441549, 0.123647, 0.135207, 0.192939, 0.191343]"
O=C(OCc1ccccc1)N1CCC12CCCC[NH2+]2,"[-0.6558, 0.707069, -0.300552, 0.032047, 0.064565, -0.147609, -0.094726, -0.105093, -0.094726, -0.147609, -0.32247, 0.006242, -0.264834, 0.356481, -0.2478, -0.114568, -0.159728, 0.003415, -0.261943, 0.088673, 0.088673, 0.115259, 0.108429, 0.107744, 0.108429, 0.115259, 0.09485, 0.09485, 0.136749, 0.136749, 0.116226, 0.116226, 0.085067, 0.085067, 0.097223, 0.097223, 0.108627, 0.108627, 0.368845, 0.368845]"
CC(c1nc(N)nc(N(C)C)n1)N(C)c1ccc2ccccc2c1,"[-0.37186, 0.071502, 0.433059, -0.666149, 0.657963, -0.674654, -0.665469, 0.521976, -0.066235, -0.220292, -0.220292, -0.55145, -0.169014, -0.221356, 0.178229, -0.184883, -0.127912, 0.047201, -0.150962, -0.118874, -0.102828, -0.157245, 0.082503, -0.272244, 0.120321, 0.120321, 0.120321, 0.075774, 0.384055, 0.384055, 0.110664, 0.110664, 0.110664, 0.110664, 0.110664, 0.110664, 0.10244, 0.10244, 0.10244, 0.107136, 0.115505, 0.111033, 0.105295, 0.105295, 0.11146, 0.117409]"
COC(=O)Cc1c(Br)n(C)c2ccccc12,"[-0.123373, -0.275107, 0.662472, -0.611208, -0.305426, -0.07213, 0.055262, -0.056532, -0.002791, -0.225433, 0.107326, -0.193631, -0.109126, -0.137033, -0.133776, -0.031522, 0.111207, 0.111207, 0.111207, 0.150656, 0.150656, 0.123299, 0.123299, 0.123299, 0.124705, 0.104923, 0.105956, 0.111614]"
FC(F)(F)[C@@]1(O)N(C(=O)c2[nH]ccc2)N=C2[C@@H]1CCCC2,"[-0.234497, 0.659231, -0.234497, -0.234497, 0.226878, -0.571306, -0.113593, 0.448807, -0.597971, -0.00293, -0.234426, 0.016334, -0.222491, -0.181564, -0.296191, 0.24998, -0.126619, -0.11647, -0.120736, -0.120624, -0.196152, 0.432814, 0.37034, 0.129469, 0.13688, 0.123188, 0.120006, 0.081191, 0.081191, 0.073736, 0.073736, 0.079903, 0.079903, 0.110489, 0.110489]"
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]"
O1[C@]2([C@@H](O)CCO)OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC1(C)C,"[-0.420073, 0.329647, 0.151008, -0.590514, -0.254901, 0.148329, -0.649972, -0.343331, -0.004304, 0.130789, -0.405213, 0.560834, -0.473835, -0.473835, -0.396807, 0.105831, 0.040038, -0.392136, 0.56226, -0.470226, -0.470226, 0.072051, 0.418945, 0.102198, 0.102198, 0.052443, 0.052443, 0.436899, 0.088748, 0.088748, 0.071612, 0.135865, 0.135865, 0.135865, 0.135865, 0.135865, 0.135865, 0.079133, 0.097153, 0.139813, 0.139813, 0.139813, 0.139813, 0.139813, 0.139813]"
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]"
CCOC(CC)C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.365317, 0.118499, -0.350624, 0.041248, -0.130083, -0.324844, 0.576707, -0.604567, -0.440375, 0.464229, -0.602589, 0.175988, -0.236901, 0.145147, -0.158887, -0.175622, -0.157287, 0.072023, -0.060513, -0.22683, 0.115058, 0.115058, 0.115058, 0.05737, 0.05737, 0.103081, 0.089402, 0.089402, 0.106698, 0.106698, 0.106698, 0.348842, 0.151245, 0.135923, 0.136919, 0.135259, 0.135259, 0.135259]"
O=C(c1cccs1)C(O)c1c[nH]c2ccccc12,"[-0.540144, 0.407175, -0.144505, -0.084883, -0.11928, -0.147571, 0.113671, 0.131545, -0.626907, -0.148305, -0.025907, -0.270647, 0.167047, -0.204119, -0.11649, -0.138512, -0.146606, -0.040469, 0.138491, 0.141828, 0.175057, 0.101228, 0.420932, 0.141101, 0.365298, 0.129856, 0.104969, 0.105242, 0.110906]"
CSc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,"[-0.343144, -0.11186, 0.055644, -0.175949, 0.104067, -0.403301, 0.238137, -0.318972, 0.580678, -0.687003, 0.2186, -0.536251, 0.15549, -0.165128, -0.113277, -0.102917, -0.182014, 0.149302, -0.304422, 0.057183, -0.373727, 0.143253, 0.143253, 0.143253, 0.132156, 0.099085, 0.166084, 0.166084, 0.125937, 0.111499, 0.111747, 0.133714, 0.392894, 0.129968, 0.129968, 0.129968]"
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)C=C(C1CC1)C1CC1,"[-0.398476, 0.178935, -0.174817, -0.126587, -0.13392, 0.644224, -0.708641, -0.727717, -0.021149, -0.184453, 0.563089, -0.704243, -0.360315, 0.126669, -0.045458, -0.230424, -0.230424, -0.045458, -0.230424, -0.230424, 0.117741, 0.117741, 0.117741, 0.059296, 0.087087, 0.087087, 0.0843, 0.0843, 0.099209, 0.397711, 0.397711, 0.075642, 0.075642, 0.147024, 0.090018, 0.113969, 0.113969, 0.113969, 0.113969, 0.090018, 0.113969, 0.113969, 0.113969, 0.113969]"
S1(=O)(=O)C[C@@H](OC(=O)COc2c([N+]([O-])=O)cccc2)CC1,"[1.238256, -0.703016, -0.703016, -0.411272, 0.251222, -0.319575, 0.618117, -0.552458, -0.111311, -0.269016, 0.236912, -0.042296, 0.610669, -0.435136, -0.39733, -0.099304, -0.096568, -0.021999, -0.194527, -0.172367, -0.32077, 0.197049, 0.197049, 0.081594, 0.142294, 0.142294, 0.143446, 0.130252, 0.123858, 0.1452, 0.11795, 0.11795, 0.177925, 0.177925]"
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]"
P([O-])(=O)(c1ccccc1)CC(C([O-])=O)CCC([O-])=O,"[1.057213, -0.832003, -0.828105, -0.101313, -0.068563, -0.129649, -0.147406, -0.130975, -0.068472, -0.375072, -0.052768, 0.671006, -0.757227, -0.78032, -0.114294, -0.252147, 0.690858, -0.756732, -0.820411, 0.09374, 0.046343, 0.042091, 0.047704, 0.094692, 0.078832, 0.080713, 0.055444, 0.060185, 0.0613, 0.079715, 0.055621]"
O=c1n([C@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.682038, 0.666056, -0.195227, 0.309229, -0.353807, 0.124823, 0.064328, -0.606239, -0.040355, -0.037404, -0.277437, 0.396271, -0.257573, -0.243838, 0.03633, -0.076251, -0.345982, 0.565561, -0.651359, -0.471746, 0.070518, 0.060994, 0.06295, 0.082348, 0.363608, 0.085942, 0.096026, 0.102207, 0.122028, 0.121879, 0.128072, 0.121352, 0.134508, 0.121517, 0.402709]"
CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O,"[-0.363265, 0.123577, -0.289464, 0.600271, -0.640456, -0.29772, -0.095603, -0.040364, -0.14308, 0.431311, -0.602445, 0.179043, -0.189302, -0.054997, -0.119519, -0.06678, -0.125721, 0.395154, -0.606113, 0.11715, 0.11715, 0.11715, 0.065258, 0.065258, 0.162558, 0.379144, 0.379144, 0.150841, 0.119776, 0.1134, 0.118645]"
Cc1nc(Cl)ccc1NCc1cccc(F)c1O,"[-0.396711, 0.247228, -0.482854, 0.272419, -0.174935, -0.190598, -0.142399, 0.132701, -0.381341, 0.000465, -0.018916, -0.145806, -0.105642, -0.22014, 0.157023, -0.146603, 0.162409, -0.505124, 0.133712, 0.133712, 0.133712, 0.147382, 0.128992, 0.286802, 0.074261, 0.074261, 0.112708, 0.112709, 0.148093, 0.452479]"
O=C(NC1CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1,"[-0.63287, 0.483538, -0.360378, 0.148217, -0.256792, -0.256792, 0.289532, -0.480581, 0.388879, -0.1704, -0.310454, 1.14238, -0.667855, -0.667855, -0.127368, -0.077813, -0.087201, -0.058753, -0.087201, -0.077813, -0.287475, -0.054415, 0.357268, 0.091403, 0.128135, 0.128135, 0.128135, 0.128135, 0.134315, 0.134315, 0.172698, 0.172698, 0.129785, 0.126377, 0.121912, 0.126377, 0.129785]"
O=C1N(C2CCCCC2)C(=O)C2CC1(c1ccc(N)cc1)C2,"[-0.570279, 0.527436, -0.275246, 0.150309, -0.186635, -0.114603, -0.13094, -0.114151, -0.189747, 0.552353, -0.574217, -0.103302, -0.199673, 0.007204, 0.001313, -0.126363, -0.23347, 0.298946, -0.731771, -0.232658, -0.132133, -0.204491, 0.062808, 0.083794, 0.082736, 0.07018, 0.067492, 0.067225, 0.071327, 0.070262, 0.068397, 0.082991, 0.085446, 0.117161, 0.124506, 0.104477, 0.111943, 0.127353, 0.348943, 0.360645, 0.126628, 0.116677, 0.104608, 0.126519]"
CC1(CNC(=O)Cc2ccc3c(c2)CCCC3)CC1,"[-0.37744, 0.178674, -0.02514, -0.418943, 0.614712, -0.726466, -0.312114, 0.117892, -0.175167, -0.158308, 0.05182, 0.067988, -0.227012, -0.162979, -0.114683, -0.110038, -0.162229, -0.270163, -0.270163, 0.111596, 0.111596, 0.111596, 0.075513, 0.075513, 0.335123, 0.135197, 0.135197, 0.110181, 0.108757, 0.116337, 0.083263, 0.083263, 0.064244, 0.064244, 0.064244, 0.064244, 0.082212, 0.082212, 0.116306, 0.116306, 0.116306, 0.116306]"
O=C(CCn1c(CO)nc2ccccc12)N1CCC1c1cccs1,"[-0.665848, 0.56855, -0.30067, -0.007054, -0.077501, 0.286811, 0.041866, -0.598282, -0.595044, 0.156227, -0.168318, -0.117268, -0.105551, -0.180662, 0.082866, -0.221741, -0.01463, -0.195633, 0.120834, -0.029438, -0.181557, -0.118254, -0.205618, 0.048166, 0.137811, 0.137811, 0.101146, 0.101146, 0.09831, 0.09831, 0.42636, 0.124938, 0.108529, 0.109672, 0.130138, 0.08852, 0.08852, 0.108038, 0.108038, 0.083197, 0.137718, 0.128985, 0.160557]"
CC12CCCC=C1NC(=O)C(C#N)C2(C#N)C(N)=O,"[-0.398078, 0.12438, -0.179676, -0.113988, -0.106501, -0.190709, 0.126384, -0.380588, 0.576151, -0.653311, -0.186912, 0.331576, -0.4579, -0.068604, 0.276731, -0.432397, 0.609071, -0.677658, -0.601314, 0.129181, 0.129181, 0.129181, 0.089811, 0.089811, 0.078357, 0.078357, 0.082587, 0.082587, 0.127602, 0.380489, 0.220179, 0.393008, 0.393008]"
Clc1c(C=NNc2nnc(CC)n2N)cccc1,"[-0.13072, 0.112114, -0.007084, 0.013956, -0.175976, -0.226324, 0.377035, -0.524084, -0.413814, 0.274703, -0.154365, -0.307254, 0.036389, -0.555701, -0.105298, -0.102436, -0.071, -0.164562, 0.112388, 0.324461, 0.111173, 0.11086, 0.103127, 0.113372, 0.103303, 0.336272, 0.336846, 0.104521, 0.116087, 0.117907, 0.134105]"
NC1=Nc2nc3ccccc3n2C(C2CC=CCC2)N1,"[-0.677915, 0.657273, -0.744763, 0.49849, -0.695071, 0.170599, -0.180738, -0.125513, -0.117451, -0.188602, 0.1089, -0.212046, 0.270639, -0.042864, -0.149388, -0.130974, -0.131358, -0.107604, -0.153473, -0.499152, 0.394742, 0.408825, 0.12422, 0.105291, 0.108462, 0.114254, 0.045418, 0.080825, 0.082541, 0.089419, 0.09875, 0.095993, 0.085575, 0.081474, 0.083985, 0.096579, 0.354656]"
S=c1n(C[C@H]([N@H+](CC=C(C)C)C)C)c2c([nH]1)cccc2,"[-0.724336, 0.374001, -0.061165, -0.090155, 0.137622, -0.004485, -0.027087, -0.258254, 0.22187, -0.390192, -0.388217, -0.236477, -0.404018, 0.073639, 0.149043, -0.318325, -0.177829, -0.101864, -0.104908, -0.172271, 0.142697, 0.100189, 0.088979, 0.334205, 0.119856, 0.117389, 0.114903, 0.125994, 0.123218, 0.126671, 0.123277, 0.11852, 0.122234, 0.15139, 0.147471, 0.12953, 0.133079, 0.134924, 0.140602, 0.395601, 0.142373, 0.112846, 0.114162, 0.143298]"
CCC(CC)Cn1ncc(N2CCOCC2)cc1=O,"[-0.326269, -0.110566, 0.008908, -0.110566, -0.326269, -0.090946, 0.055023, -0.231728, -0.064997, 0.212061, -0.114241, -0.086023, 0.041578, -0.348317, 0.041578, -0.086023, -0.391216, 0.487198, -0.711112, 0.099251, 0.099251, 0.099251, 0.070678, 0.070678, 0.055298, 0.070678, 0.070678, 0.099251, 0.099251, 0.099251, 0.092505, 0.092505, 0.133919, 0.107783, 0.107783, 0.076118, 0.076118, 0.076118, 0.076118, 0.107783, 0.107783, 0.163876]"
N#CC(C(=O)c1coc(Br)c1)c1nnc2n1CCCCC2,"[-0.483199, 0.365082, -0.218119, 0.515682, -0.445199, -0.116707, 0.03118, -0.140766, 0.186831, -0.042597, -0.257019, 0.245898, -0.363128, -0.406417, 0.310848, -0.076823, -0.030925, -0.146189, -0.132341, -0.111194, -0.207743, 0.219099, 0.170873, 0.199703, 0.099104, 0.099104, 0.09435, 0.09435, 0.077205, 0.077205, 0.074239, 0.074239, 0.121687, 0.121687]"
Ic1cncc(OC[C@H]2[NH2+]CC=C2)c1,"[-0.075888, 0.044836, 0.023771, -0.359396, -0.010064, 0.240279, -0.234435, -0.005998, 0.134696, -0.213453, 0.006192, -0.120719, -0.178485, -0.222447, 0.107254, 0.11913, 0.107825, 0.104358, 0.110568, 0.377865, 0.360975, 0.120586, 0.113121, 0.141805, 0.145181, 0.162442]"
CCC(=O)C1(c2c(C)cc(C)cc2C)CC[NH+](C)CC1,"[-0.308736, -0.213815, 0.460553, -0.520817, 0.006487, -0.093674, 0.124647, -0.376534, -0.240669, 0.166584, -0.370587, -0.238227, 0.117595, -0.374029, -0.202718, -0.033127, 0.030644, -0.245158, -0.023133, -0.207165, 0.106172, 0.106172, 0.106172, 0.124057, 0.124057, 0.122231, 0.122231, 0.122231, 0.111706, 0.117927, 0.117927, 0.117927, 0.111706, 0.122231, 0.122231, 0.122231, 0.109632, 0.109632, 0.112777, 0.112777, 0.347346, 0.142564, 0.142564, 0.142564, 0.112777, 0.112777, 0.109632, 0.109632]"
O=C(Cc1ccc2c(c1)OCCO2)Oc1cccnc1Cl,"[-0.578575, 0.671683, -0.334248, 0.115404, -0.167859, -0.189193, 0.140594, 0.149805, -0.254207, -0.27121, 0.02284, 0.015303, -0.272036, -0.288773, 0.165373, -0.11682, -0.125427, 0.113516, -0.406505, 0.197419, -0.090661, 0.155388, 0.155388, 0.117663, 0.135754, 0.145371, 0.094658, 0.094658, 0.094658, 0.094658, 0.17024, 0.139036, 0.106102]"
CCC(=O)COc1cccc(I)c1,"[-0.307234, -0.215343, 0.522966, -0.55667, -0.090525, -0.254829, 0.284164, -0.249555, 0.022093, -0.174971, 0.022093, -0.115289, -0.249555, 0.112551, 0.112551, 0.112551, 0.11206, 0.11206, 0.135468, 0.135468, 0.143248, 0.119126, 0.124327, 0.143248]"
CC(C)n1[nH]c(=O)c2c(-c3cccs3)c3c(nc12)[nH]c(=O)n3C,"[-0.390129, 0.206432, -0.390129, -0.067477, -0.348995, 0.533755, -0.678143, -0.248745, 0.077237, -0.008341, -0.161342, -0.114676, -0.190815, 0.07025, -0.01551, 0.347657, -0.456509, 0.28565, -0.433358, 0.632797, -0.682417, -0.092081, -0.201675, 0.118279, 0.118279, 0.118279, 0.047362, 0.118279, 0.118279, 0.118279, 0.358363, 0.143023, 0.130218, 0.165816, 0.413899, 0.119403, 0.119403, 0.119403]"
Cc1ccc(C(C[NH3+])C2CCC[NH+]2Cc2ccccc2)o1,"[-0.412181, 0.283069, -0.289763, -0.239769, 0.164544, -0.144393, 0.004894, -0.419161, 0.089775, -0.180477, -0.128692, -0.032942, -0.025217, -0.103664, 0.067608, -0.150923, -0.089697, -0.097654, -0.089697, -0.150923, -0.20605, 0.137321, 0.137321, 0.137321, 0.15677, 0.159061, 0.13594, 0.117144, 0.117144, 0.392414, 0.392414, 0.392414, 0.121665, 0.100187, 0.100187, 0.091309, 0.091309, 0.116537, 0.116537, 0.288607, 0.138203, 0.138203, 0.122916, 0.108882, 0.109713, 0.108882, 0.122916]"
OC1C(C2CC[NH2+]C2)C[NH+](Cc2ccccc2)CC12CC2,"[-0.629563, 0.182208, -0.085866, -0.007182, -0.187728, 0.009471, -0.179911, -0.022701, -0.076433, -0.001502, -0.093148, 0.059339, -0.147372, -0.090649, -0.098023, -0.090649, -0.147372, -0.084158, 0.052772, -0.256481, -0.256481, 0.432749, 0.049454, 0.095339, 0.070038, 0.097443, 0.097443, 0.100826, 0.100826, 0.36659, 0.36659, 0.099413, 0.099413, 0.126078, 0.126078, 0.326426, 0.131348, 0.131348, 0.127162, 0.109076, 0.110385, 0.109076, 0.127162, 0.114543, 0.114543, 0.13052, 0.13052, 0.13052, 0.13052]"
Cn1nccc1-c1nn2c(-c3ccsc3)nnc2s1,"[-0.269105, 0.213294, -0.380604, 0.004937, -0.232565, 0.036314, 0.127053, -0.19569, 0.071863, 0.242633, 0.002816, -0.134155, -0.184881, 0.141024, -0.220525, -0.336215, -0.363385, 0.190573, 0.091992, 0.138885, 0.138885, 0.138885, 0.141291, 0.168473, 0.13186, 0.174428, 0.161919]"
CCN(CC)C(=O)C1=C(C)[NH+]=C2NC=NN2C1c1cccnc1,"[-0.354505, 0.027553, -0.163847, 0.027553, -0.354505, 0.507381, -0.625839, -0.267693, 0.282468, -0.408705, -0.39308, 0.453324, -0.306192, 0.179323, -0.308813, 0.01883, 0.087441, -0.008982, -0.071704, -0.129802, 0.110061, -0.419399, 0.086308, 0.114933, 0.114933, 0.114933, 0.078836, 0.078836, 0.078836, 0.078836, 0.114933, 0.114933, 0.114933, 0.150559, 0.150559, 0.150559, 0.418522, 0.423195, 0.19201, 0.094959, 0.130834, 0.130022, 0.095724, 0.090943]"
Clc1c(C)c(Cl)ccc1[C@]1(C)NC(=O)NC1=O,"[-0.063058, 0.059031, 0.056723, -0.369852, 0.10229, -0.117737, -0.152345, -0.112663, -0.028828, 0.184755, -0.40725, -0.517738, 0.738619, -0.694286, -0.504046, 0.555215, -0.566553, 0.127448, 0.127448, 0.127448, 0.137633, 0.121528, 0.136051, 0.136051, 0.136051, 0.358361, 0.429702]"
CC(C[NH3+])N1C(=O)C(C)(C)Oc2ccc(N)nc21,"[-0.396585, 0.152507, -0.013581, -0.451071, -0.199421, 0.449077, -0.55619, 0.275818, -0.419764, -0.419764, -0.295226, 0.091691, -0.119989, -0.266879, 0.443702, -0.731943, -0.495338, 0.233493, 0.126076, 0.126076, 0.126076, 0.084269, 0.105678, 0.105678, 0.404259, 0.404259, 0.404259, 0.13582, 0.13582, 0.13582, 0.13582, 0.13582, 0.13582, 0.143804, 0.142093, 0.366005, 0.366005]"
CC1CCCCC1NC(=O)Cn1ncn2cccc2c1=O,"[-0.361414, 0.030656, -0.157323, -0.1173, -0.116126, -0.186894, 0.134133, -0.438564, 0.574282, -0.693167, -0.193914, 0.033959, -0.329784, 0.117506, 0.042766, -0.052094, -0.164854, -0.166196, -0.033956, 0.433137, -0.619524, 0.105888, 0.105888, 0.105888, 0.060284, 0.070538, 0.070538, 0.063533, 0.063533, 0.067443, 0.067443, 0.083984, 0.083984, 0.065136, 0.347669, 0.144036, 0.144036, 0.164734, 0.15327, 0.146698, 0.150152]"
Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3cc(C)on3)c2)c1,"[-0.372734, 0.128268, -0.106679, -0.244605, 0.317621, -0.519002, -0.170047, 0.485043, -0.575506, -0.137034, 0.06222, -0.353804, 0.052746, 0.546837, -0.509131, -0.108412, -0.209491, 0.40024, -0.42135, 0.340545, -0.422012, -0.087706, -0.444182, -0.008146, -0.156844, 0.118071, 0.118071, 0.118071, 0.114635, 0.147484, 0.461732, 0.150543, 0.161221, 0.161221, 0.209402, 0.152183, 0.152183, 0.152183, 0.176752, 0.119412]"
N=c1sc(-c2cccs2)nn1CC(=O)c1cccs1,"[-0.812612, 0.350718, -0.023865, 0.134771, -0.04816, -0.13572, -0.113449, -0.169998, 0.080678, -0.302609, 0.064658, -0.197906, 0.477717, -0.535362, -0.1476, -0.080419, -0.123145, -0.142871, 0.111016, 0.377283, 0.142577, 0.136763, 0.174328, 0.159568, 0.159568, 0.138478, 0.146633, 0.178964]"
CCC1(C#N)N=C(c2ccccc2)c2ccccc2N1C(=O)OC,"[-0.312916, -0.172039, 0.335269, 0.293068, -0.475256, -0.479211, 0.273586, 0.013578, -0.124339, -0.092628, -0.091785, -0.092628, -0.124339, -0.090205, -0.08501, -0.113121, -0.05191, -0.181577, 0.197499, -0.301121, 0.691391, -0.618273, -0.243931, -0.126263, 0.109978, 0.109978, 0.109978, 0.1148, 0.1148, 0.118289, 0.113757, 0.110852, 0.113757, 0.118289, 0.113052, 0.118635, 0.120884, 0.13286, 0.117416, 0.117416, 0.117416]"
O=c1[nH]oc(C2CC[NH2+]CC2)c1CC(c1ccccc1)c1ccccc1,"[-0.662942, 0.509081, -0.29684, -0.102319, 0.200418, -0.036331, -0.179722, 0.001433, -0.205608, 0.005259, -0.182328, -0.198237, -0.142676, -0.050123, 0.077145, -0.156927, -0.095102, -0.115304, -0.095493, -0.152267, 0.076256, -0.148998, -0.08659, -0.102386, -0.084513, -0.143769, 0.378798, 0.082759, 0.094018, 0.097867, 0.103131, 0.096606, 0.380747, 0.376295, 0.107351, 0.103384, 0.099408, 0.113989, 0.099835, 0.0976, 0.074978, 0.112309, 0.105674, 0.106086, 0.106351, 0.10864, 0.107779, 0.103449, 0.103269, 0.103629, 0.104932]"
O=S1(=O)Nc2c(Cl)c(Cl)c(O)c3cccc1c23,"[-0.628715, 1.252018, -0.628715, -0.524017, 0.131305, 0.007773, -0.068484, -0.051049, -0.070608, 0.219209, -0.490783, -0.004815, -0.072183, -0.092029, -0.047203, -0.144772, -0.022638, 0.392811, 0.440659, 0.124557, 0.132625, 0.145053]"
COC(=O)c1scc(Br)c1OC,"[-0.129886, -0.226372, 0.62762, -0.622309, -0.281321, 0.167359, -0.188673, -0.009209, -0.069625, 0.232175, -0.247602, -0.12687, 0.116062, 0.116062, 0.116062, 0.209422, 0.105701, 0.105701, 0.105701]"
CCOC(=O)c1nc(Br)oc1Br,"[-0.360811, 0.124768, -0.283095, 0.61153, -0.601437, -0.034128, -0.424806, 0.382236, 0.021308, -0.173518, 0.194789, 0.03318, 0.118386, 0.118386, 0.118386, 0.077413, 0.077413]"
COC(=O)C(C)n1ccc(-c2cccc(-c3ncccc3C)c2)n1,"[-0.128567, -0.24255, 0.593464, -0.581913, -0.005644, -0.370838, 0.162426, -0.063084, -0.275369, 0.154595, 0.05257, -0.130367, -0.080068, -0.141055, 0.034484, 0.170665, -0.463887, 0.09959, -0.149288, -0.095127, 0.08579, -0.366529, -0.170821, -0.43938, 0.122788, 0.114188, 0.111423, 0.130369, 0.130833, 0.137051, 0.137388, 0.148668, 0.156853, 0.10262, 0.109839, 0.117904, 0.0896, 0.126238, 0.123032, 0.118822, 0.124867, 0.124042, 0.12438]"
S=C1NC(=O)C(C[C@H](CCC)C)(CCO)C(=O)N1,"[-0.58048, 0.482163, -0.418712, 0.580888, -0.526739, -0.097443, -0.194517, 0.085131, -0.161287, -0.071075, -0.324269, -0.372399, -0.188765, 0.132787, -0.644841, 0.580888, -0.526739, -0.418712, 0.396838, 0.097656, 0.097656, 0.050748, 0.074668, 0.074668, 0.063684, 0.063684, 0.096177, 0.096177, 0.096177, 0.106627, 0.106627, 0.106627, 0.099405, 0.099405, 0.049691, 0.049691, 0.441079, 0.396838]"
COc1ccc2c(c1)N(C)C(c1ccccc1)CN2,"[-0.121207, -0.26358, 0.247211, -0.277218, -0.182067, 0.107608, 0.114082, -0.337779, -0.150768, -0.217613, 0.053163, 0.047597, -0.143883, -0.096432, -0.110672, -0.096432, -0.143883, -0.025949, -0.469255, 0.101933, 0.101933, 0.101933, 0.125294, 0.125318, 0.132768, 0.104432, 0.104432, 0.104432, 0.055794, 0.106599, 0.106814, 0.105985, 0.106814, 0.106599, 0.076693, 0.076693, 0.32261]"
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]"
CCOC(=O)C1CCC2(CN(C(=O)OC(C)(C)C)CCO2)C1=O,"[-0.365328, 0.130599, -0.293938, 0.641566, -0.620322, -0.25019, -0.109803, -0.205731, 0.169755, -0.108392, -0.222881, 0.691125, -0.647016, -0.352019, 0.454364, -0.432628, -0.432628, -0.432628, -0.06098, 0.043559, -0.315994, 0.446377, -0.483084, 0.119182, 0.119182, 0.119182, 0.070742, 0.070742, 0.174801, 0.093804, 0.093804, 0.102428, 0.102428, 0.10957, 0.10957, 0.126575, 0.126575, 0.126575, 0.126575, 0.126575, 0.126575, 0.126575, 0.126575, 0.126575, 0.090312, 0.090312, 0.075495, 0.075495]"
CCOC(=O)c1cc(C(C)=O)n2ccc3ccccc3c12,"[-0.365646, 0.126739, -0.291714, 0.635424, -0.626984, -0.199821, -0.16204, -0.038546, 0.522002, -0.48076, -0.600292, 0.032001, -0.004964, -0.194894, 0.080896, -0.141573, -0.085454, -0.091209, -0.123683, -0.000726, 0.11674, 0.119176, 0.119176, 0.119176, 0.072601, 0.072601, 0.158836, 0.160903, 0.160903, 0.160903, 0.136704, 0.147929, 0.123071, 0.114966, 0.117135, 0.110419]"
CC1CCCCN1C(=O)CN(C1CC1)S(=O)(=O)c1cccnc1,"[-0.386817, 0.179046, -0.182731, -0.115256, -0.144795, -0.025299, -0.181256, 0.5076, -0.645084, -0.14715, -0.314542, 0.098846, -0.244268, -0.244268, 1.15742, -0.630737, -0.630737, -0.162381, -0.007497, -0.124077, 0.139455, -0.37894, 0.125063, 0.11419, 0.11419, 0.11419, 0.04732, 0.085431, 0.085431, 0.070349, 0.070349, 0.081694, 0.081694, 0.081332, 0.081332, 0.119188, 0.119188, 0.063522, 0.127757, 0.127757, 0.127757, 0.127757, 0.14439, 0.147989, 0.109869, 0.115726]"
Nc1c(I)cncc1CO,"[-0.625062, 0.275561, -0.130222, -0.074802, 0.082912, -0.479243, 0.067172, -0.092486, 0.111701, -0.609648, 0.358498, 0.358498, 0.098471, 0.085826, 0.065885, 0.065885, 0.441053]"
COc1ccccc1-n1ccc(=O)c2c1CC(C)(C)CC2=O,"[-0.1306, -0.204018, 0.202525, -0.228454, -0.058073, -0.123461, -0.136641, 0.028526, -0.041706, 0.066286, -0.282661, 0.470847, -0.675723, -0.291752, 0.271825, -0.281628, 0.258344, -0.393801, -0.391899, -0.331086, 0.524432, -0.599867, 0.107557, 0.115071, 0.106227, 0.138744, 0.118199, 0.115462, 0.137824, 0.150592, 0.15522, 0.134237, 0.117885, 0.119643, 0.107342, 0.119784, 0.113326, 0.116746, 0.117851, 0.121497, 0.135376]"
CC1(O)OCC23CC=C4C(CCC5CC(=O)CCC45C)C2CCC13,"[-0.460403, 0.540864, -0.715577, -0.424243, 0.023544, 0.075977, -0.1545, -0.169058, 0.006496, -0.024863, -0.147654, -0.150747, -0.002424, -0.296333, 0.568796, -0.614513, -0.260972, -0.162219, 0.11981, -0.382963, -0.040781, -0.160065, -0.129693, -0.155369, 0.136136, 0.136136, 0.136136, 0.454208, 0.067231, 0.067231, 0.085529, 0.085529, 0.095373, 0.058153, 0.075232, 0.075232, 0.07544, 0.07544, 0.059201, 0.121599, 0.121599, 0.121734, 0.121734, 0.081548, 0.081548, 0.111569, 0.111569, 0.111569, 0.05781, 0.076591, 0.076591, 0.076949, 0.076949, 0.085325]"
CC1(C)CS(=O)(=O)N(c2ccccc2Cl)C1=O,"[-0.380595, 0.156565, -0.380595, -0.387709, 1.232611, -0.600259, -0.600259, -0.371317, 0.132967, -0.139681, -0.087261, -0.061253, -0.149534, 0.080418, -0.089099, 0.508457, -0.578003, 0.127995, 0.127995, 0.127995, 0.127995, 0.127995, 0.127995, 0.2078, 0.2078, 0.142116, 0.120686, 0.124969, 0.143206]"
O(OC(C)(C)C)C(C#N)(C#N)Cc1ccc(OC)cc1,"[-0.17169, -0.186365, 0.408235, -0.432317, -0.432317, -0.432317, 0.23522, 0.260506, -0.38301, 0.260506, -0.38301, -0.271209, 0.061437, -0.114467, -0.22539, 0.264627, -0.249472, -0.128761, -0.22539, -0.114467, 0.129576, 0.129576, 0.129576, 0.129576, 0.129576, 0.129576, 0.129576, 0.129576, 0.129576, 0.138597, 0.138597, 0.118408, 0.130244, 0.106322, 0.106322, 0.106322, 0.130244, 0.118408]"
O=C(Nc1ccccc1)c1nnn(-c2ccccc2)c1O,"[-0.632034, 0.564878, -0.399668, 0.249236, -0.205579, -0.082653, -0.13188, -0.082653, -0.205579, -0.160736, -0.221991, -0.156487, -0.003249, 0.157151, -0.178038, -0.066084, -0.10009, -0.066084, -0.178038, 0.366839, -0.457865, 0.331097, 0.127792, 0.109121, 0.106632, 0.109121, 0.127792, 0.136591, 0.11698, 0.115528, 0.11698, 0.136591, 0.456375]"
O=C(C[NH+]1CC[NH2+]CC1)c1c2ccccc2cc2ccccc12,"[-0.465453, 0.469973, -0.219468, 0.015225, -0.085377, -0.046898, -0.196545, -0.041904, -0.083312, -0.141483, 0.049252, -0.152776, -0.081476, -0.095555, -0.141766, 0.069174, -0.174251, 0.06615, -0.137125, -0.097515, -0.081564, -0.151751, 0.051381, 0.176045, 0.182236, 0.339307, 0.138744, 0.147914, 0.135748, 0.144914, 0.378366, 0.384923, 0.137959, 0.134194, 0.165066, 0.149577, 0.123999, 0.113936, 0.112278, 0.120155, 0.127645, 0.119235, 0.114074, 0.115923, 0.110824]"
CCC(O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1,"[-0.322278, -0.156957, 0.228456, -0.634835, -0.043348, 0.111852, -0.420135, 0.370641, 0.010276, -0.09313, -0.085501, -0.130448, 0.765301, -0.258055, -0.258055, -0.258055, -0.085501, -0.09313, -0.420135, 0.111852, 0.106062, 0.106062, 0.106062, 0.085567, 0.085567, 0.046854, 0.43222, 0.109668, 0.104937, 0.13179, 0.13179, 0.104937, 0.109668]"
[O-][N+](=O)c1c2nc(C3OC(C)C(=O)C(O)C3O)nn2ccc1,"[-0.41865, 0.615994, -0.422597, -0.037429, 0.265686, -0.541415, 0.331731, 0.053599, -0.328779, 0.139207, -0.38498, 0.409678, -0.474715, 0.075368, -0.603283, 0.153926, -0.611525, -0.398512, 0.174534, 0.046322, -0.14119, -0.048309, 0.105992, 0.095031, 0.129706, 0.120854, 0.126509, 0.103821, 0.430495, 0.06501, 0.443214, 0.184183, 0.169033, 0.171492]"
CCOc1cccc(OC)c1-c1cc(C[NH3+])c(=O)[nH]n1,"[-0.361303, 0.115656, -0.24395, 0.252533, -0.281758, -0.026487, -0.281911, 0.256435, -0.227826, -0.128841, -0.236349, 0.212901, -0.138636, -0.035504, 0.011102, -0.443206, 0.480738, -0.659709, -0.162686, -0.257986, 0.116117, 0.115392, 0.114949, 0.067528, 0.066808, 0.124939, 0.111738, 0.129155, 0.113066, 0.105259, 0.105696, 0.16503, 0.129051, 0.131881, 0.411596, 0.399933, 0.376779, 0.371874]"
COc1nc(C#N)c(Br)cc1Br,"[-0.123672, -0.215251, 0.382284, -0.402103, 0.162696, 0.281411, -0.44122, 0.036205, -0.054865, -0.1074, -0.001856, -0.048063, 0.114397, 0.114397, 0.114397, 0.188642]"
Cc1cc2ncc(C(=O)[O-])c(=O)n2n1-c1ccccc1,"[-0.408025, 0.273008, -0.354219, 0.361786, -0.512757, 0.153654, -0.295156, 0.735, -0.826439, -0.817237, 0.505236, -0.619195, -0.083218, -0.040694, 0.142463, -0.165306, -0.075769, -0.103305, -0.078188, -0.168266, 0.153476, 0.153476, 0.153476, 0.198638, 0.112297, 0.129972, 0.11661, 0.1121, 0.11661, 0.129972]"
COC(=O)c1cc(C(=O)OC)c(S(N)(=O)=O)s1,"[-0.124306, -0.230696, 0.609959, -0.595217, -0.133495, -0.077401, -0.057565, 0.594967, -0.573524, -0.230514, -0.130048, -0.192027, 1.286842, -0.797296, -0.639231, -0.637542, 0.240332, 0.125013, 0.110168, 0.112837, 0.164927, 0.112615, 0.124083, 0.112512, 0.407492, 0.417118]"
CN(C)c1cnc(Br)cc1OC1CC1,"[-0.233375, -0.119432, -0.233375, 0.021367, 0.022521, -0.448244, 0.279437, -0.149655, -0.311534, 0.245368, -0.214536, 0.159557, -0.265582, -0.265582, 0.104654, 0.104654, 0.104654, 0.104654, 0.104654, 0.104654, 0.111957, 0.162682, 0.087858, 0.130661, 0.130661, 0.130661, 0.130661]"
CCCCC(CC)n1nc(O)c2c1=NC(=O)CC=2C,"[-0.330059, -0.072335, -0.118731, -0.186393, 0.110831, -0.127402, -0.323259, 0.030503, -0.476384, 0.458782, -0.484563, -0.251901, 0.351457, -0.647724, 0.64614, -0.713077, -0.360308, 0.334082, -0.408856, 0.097129, 0.097129, 0.097129, 0.065259, 0.065259, 0.072979, 0.072979, 0.07902, 0.07902, 0.06587, 0.083035, 0.083035, 0.103355, 0.103355, 0.103355, 0.484558, 0.185509, 0.185509, 0.148571, 0.148571, 0.148571]"
N#Cc1cc(Sc2ccc(N)c(C#N)c2)ccc1N,"[-0.567659, 0.351198, -0.113491, -0.128955, 0.024446, -0.173058, 0.024446, -0.079001, -0.218331, 0.310595, -0.637809, -0.113491, 0.351198, -0.567659, -0.128955, -0.079001, -0.218331, 0.310595, -0.637809, 0.131768, 0.121728, 0.145563, 0.373238, 0.373238, 0.131768, 0.121728, 0.145563, 0.373238, 0.373238]"
COc1cccc(CC(=O)N2CCOCC3(C2)C[NH+](C)CC3C)c1,"[-0.125495, -0.253526, 0.270521, -0.254359, -0.062315, -0.208932, 0.155382, -0.317985, 0.544092, -0.661653, -0.153247, -0.077353, 0.025549, -0.310192, 0.003916, 0.046747, -0.085932, -0.107987, 0.054399, -0.250101, -0.076228, -0.001633, -0.368474, -0.288844, 0.104973, 0.104973, 0.104973, 0.130277, 0.111479, 0.115748, 0.138023, 0.138023, 0.105235, 0.105235, 0.079648, 0.079648, 0.078701, 0.078701, 0.093219, 0.093219, 0.134064, 0.134064, 0.340246, 0.143151, 0.143151, 0.143151, 0.119976, 0.119976, 0.074428, 0.116894, 0.116894, 0.116894, 0.138684]"
COCC(=O)NC(C(=O)NCC1CC1(C)C)C(C)C,"[-0.134752, -0.289762, -0.080689, 0.57935, -0.672602, -0.427106, 0.002838, 0.539026, -0.661254, -0.399638, 0.033155, -0.100765, -0.314422, 0.221725, -0.376969, -0.376969, 0.085908, -0.366286, -0.366286, 0.097555, 0.097555, 0.097555, 0.108382, 0.108382, 0.335596, 0.093023, 0.329643, 0.068702, 0.068702, 0.091939, 0.118719, 0.118719, 0.108402, 0.108402, 0.108402, 0.108402, 0.108402, 0.108402, 0.061419, 0.109866, 0.109866, 0.109866, 0.109866, 0.109866, 0.109866]"
Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3,"[-0.379123, 0.24223, -0.403556, 0.629416, -0.707171, -0.254307, 0.198691, -0.105019, 0.065642, 0.155316, -0.231919, -0.103242, -0.283211, 0.040596, -0.083466, -0.070469, -0.026243, -0.147325, -0.132164, 0.137733, 0.137733, 0.137733, 0.161816, 0.138797, 0.087072, 0.087072, 0.095759, 0.095759, 0.078465, 0.078465, 0.089843, 0.089843, 0.089616, 0.089616]"
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH2+]CC1,"[-0.303373, -0.216552, 0.557127, -0.600575, -0.280151, 0.166076, -0.16628, -0.080493, -0.095366, -0.080493, -0.16628, 0.116408, 0.553195, -0.58492, -0.218787, -0.128651, -0.22768, 0.008735, -0.211413, 0.008735, -0.22768, 0.10574, 0.10574, 0.10574, 0.119187, 0.119187, 0.130127, 0.112688, 0.108787, 0.112688, 0.130127, 0.116298, 0.116298, 0.116298, 0.122973, 0.122973, 0.105458, 0.105458, 0.382893, 0.382893, 0.105458, 0.105458, 0.122973, 0.122973]"
CC(C)c1nc2c(Cl)cc(F)cn2c1CC#N,"[-0.34945, 0.081174, -0.34945, 0.134893, -0.556122, 0.214691, 0.085482, -0.07741, -0.271575, 0.265547, -0.144725, -0.159981, 0.045504, 0.012659, -0.233532, 0.391647, -0.551615, 0.106987, 0.106987, 0.106987, 0.064725, 0.106987, 0.106987, 0.106987, 0.195283, 0.181616, 0.189359, 0.189359]"
O=S(=O)(CCC1OCCO1)c1nc2ccccc2[nH]1,"[-0.638669, 1.122274, -0.638669, -0.300475, -0.211133, 0.378829, -0.364449, 0.04205, 0.04205, -0.364449, 0.158834, -0.488922, 0.148109, -0.157959, -0.108045, -0.094041, -0.182477, 0.156866, -0.281861, 0.166302, 0.166302, 0.114596, 0.114596, 0.038445, 0.076262, 0.076262, 0.076262, 0.076262, 0.128533, 0.110244, 0.113886, 0.136996, 0.387187]"
Cc1sc(C)c(C2C=C[NH+]=CN2)c1Br,"[-0.355557, 0.043135, 0.013222, 0.062198, -0.366698, -0.097638, 0.174287, -0.22358, 0.028833, -0.262187, 0.284314, -0.286153, -0.027214, -0.093771, 0.131812, 0.131812, 0.131812, 0.135995, 0.135995, 0.135995, 0.085932, 0.150061, 0.13832, 0.38345, 0.168467, 0.377157]"
CCC(CC(=O)Nc1nncn1C)c1ccccc1,"[-0.325037, -0.106435, 0.007823, -0.324505, 0.645404, -0.632196, -0.465651, 0.415614, -0.437581, -0.374852, 0.094807, 0.000465, -0.232547, 0.077313, -0.155344, -0.098013, -0.117753, -0.098013, -0.155344, 0.101101, 0.101101, 0.101101, 0.072481, 0.072481, 0.058699, 0.135741, 0.135741, 0.378284, 0.172415, 0.138672, 0.138672, 0.138672, 0.109623, 0.106002, 0.105431, 0.106002, 0.109623]"
CCC(C)C(C)N(C(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C)C1CC1,"[-0.325898, -0.099481, 0.012176, -0.357629, 0.134854, -0.390725, -0.197886, 0.525687, -0.658578, -0.292318, -0.112675, 0.336677, -0.404339, -0.513083, 0.348455, -0.509061, 0.555985, -0.722914, -0.343942, 0.061338, 0.24425, -0.406034, 0.088997, -0.249264, -0.249264, 0.09924, 0.09924, 0.09924, 0.069409, 0.069409, 0.056391, 0.104264, 0.104264, 0.104264, 0.055325, 0.116712, 0.116712, 0.116712, 0.135227, 0.135227, 0.141106, 0.141106, 0.141106, 0.194379, 0.367271, 0.159363, 0.159363, 0.159363, 0.07313, 0.126711, 0.126711, 0.126711, 0.126711]"
Cc1c(C(C)C)cc(Br)c2nncn12,"[-0.407451, 0.195987, -0.013245, 0.099586, -0.363366, -0.363366, -0.137646, 0.011817, -0.072606, 0.247334, -0.416368, -0.315676, 0.091968, -0.038249, 0.146952, 0.146952, 0.146952, 0.061533, 0.110771, 0.110771, 0.110771, 0.110771, 0.110771, 0.110771, 0.147245, 0.167022]"
CC(=O)N1CCC(Oc2nccnc2N(C)C)C1,"[-0.484998, 0.603317, -0.725387, -0.165909, -0.007049, -0.215941, 0.196587, -0.258195, 0.312162, -0.412832, 0.006671, 0.012817, -0.412084, 0.207304, -0.070014, -0.224947, -0.224947, -0.077579, 0.156446, 0.156446, 0.156446, 0.079522, 0.079522, 0.111708, 0.111708, 0.060772, 0.104029, 0.101561, 0.10504, 0.10504, 0.10504, 0.10504, 0.10504, 0.10504, 0.096311, 0.096311]"
ClC(Cl)C(=O)N1c2c(cc(O)cc2)CCC1,"[-0.126848, 0.035307, -0.126848, 0.475522, -0.611851, -0.150771, 0.085013, 0.059945, -0.288246, 0.33426, -0.580764, -0.25638, -0.136689, -0.154635, -0.144343, -0.037898, 0.175706, 0.13606, 0.477375, 0.146346, 0.127589, 0.093435, 0.093435, 0.091943, 0.091943, 0.095697, 0.095697]"
Nn1c(CC(F)(F)F)nc2cc3c(cc12)OCCO3,"[-0.585999, 0.097913, 0.323975, -0.439168, 0.811328, -0.260884, -0.260884, -0.260884, -0.608559, 0.155705, -0.269977, 0.140965, 0.151657, -0.279819, 0.054303, -0.266575, 0.01637, 0.01977, -0.274482, 0.335305, 0.335305, 0.185059, 0.185059, 0.154352, 0.158957, 0.095301, 0.095301, 0.095301, 0.095301]"
O=C([O-])Cn1nnnc1C1([NH2+]Cc2ccccc2)CCCCC1,"[-0.809579, 0.712362, -0.763044, -0.238851, 0.15602, -0.180439, -0.123495, -0.295688, 0.170899, 0.201746, -0.254519, -0.064639, 0.071018, -0.143008, -0.0908, -0.097084, -0.0908, -0.143008, -0.221251, -0.123583, -0.125582, -0.123583, -0.221251, 0.159004, 0.159004, 0.344731, 0.344731, 0.133505, 0.133505, 0.113796, 0.110744, 0.10806, 0.110744, 0.113796, 0.115889, 0.115889, 0.087774, 0.087774, 0.075943, 0.075943, 0.087774, 0.087774, 0.115889, 0.115889]"
Cc1nn(-c2ccccn2)c(CC(C)(C)C(=O)[O-])c1C(=O)[O-],"[-0.381959, 0.272529, -0.486739, 0.027756, 0.309823, -0.205149, -0.009568, -0.145442, 0.120148, -0.454426, 0.176711, -0.230753, 0.111563, -0.365019, -0.365019, 0.6869, -0.819052, -0.831349, -0.288966, 0.741558, -0.820376, -0.826008, 0.131906, 0.131906, 0.131906, 0.162048, 0.128791, 0.132929, 0.105765, 0.098672, 0.098672, 0.11004, 0.11004, 0.11004, 0.11004, 0.11004, 0.11004]"
Cc1cc2oc(=O)c3c(c2cc1Cl)CC[NH2+]C3,"[-0.375681, 0.146816, -0.253543, 0.251528, -0.250954, 0.589781, -0.626278, -0.164973, 0.13642, -0.062122, -0.168896, 0.07777, -0.117517, -0.205929, 0.003281, -0.180766, -0.011597, 0.129209, 0.129032, 0.134733, 0.161222, 0.14991, 0.144989, 0.138238, 0.113817, 0.116208, 0.375685, 0.365679, 0.121273, 0.132664]"
OCC12COC(c3ccco3)[NH+]1C(c1ccco1)OC2,"[-0.587491, 0.030908, 0.148491, -0.014343, -0.288833, 0.22387, 0.097696, -0.191611, -0.200978, 0.040028, -0.152922, -0.188233, 0.22387, 0.097696, -0.191611, -0.200978, 0.040028, -0.152922, -0.288833, -0.014343, 0.449548, 0.096302, 0.096302, 0.10945, 0.10945, 0.114154, 0.163449, 0.153949, 0.135842, 0.355768, 0.114154, 0.163449, 0.153949, 0.135842, 0.10945, 0.10945]"
CN(Cc1cnn(C)c1)C(=O)C1(Sc2ccccc2)CCCC1,"[-0.225807, -0.126172, -0.035257, -0.03873, -0.037252, -0.454208, 0.243539, -0.264717, -0.145636, 0.469821, -0.60914, 0.066149, -0.277103, 0.085789, -0.120747, -0.090797, -0.089216, -0.090797, -0.120747, -0.173188, -0.12044, -0.12044, -0.173188, 0.115477, 0.115477, 0.115477, 0.09772, 0.09772, 0.127534, 0.131835, 0.131835, 0.131835, 0.166414, 0.112395, 0.113001, 0.111581, 0.113001, 0.112395, 0.090748, 0.090748, 0.072898, 0.072898, 0.072898, 0.072898, 0.090748, 0.090748]"
Cc1nc(I)oc1C(=O)[O-],"[-0.376735, 0.258461, -0.509383, 0.318573, 0.027851, -0.17644, -0.027958, 0.674061, -0.787851, -0.812166, 0.137215, 0.135691, 0.13868]"
Cc1csc(CN(C)C(=O)CN2C(=O)OCC2C(C)C)n1,"[-0.392262, 0.291639, -0.295135, 0.061469, 0.187127, -0.088299, -0.110154, -0.234887, 0.503127, -0.62631, -0.155762, -0.22454, 0.688038, -0.683714, -0.328918, 0.036553, 0.055519, 0.074052, -0.364148, -0.364148, -0.481456, 0.131646, 0.131646, 0.131646, 0.184905, 0.124101, 0.124101, 0.124696, 0.124696, 0.124696, 0.141567, 0.141567, 0.094946, 0.094946, 0.061694, 0.059106, 0.109375, 0.109375, 0.109375, 0.109375, 0.109375, 0.109375]"
COC(=O)[C@H]1[NH2+][C@@H](O)[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C,"[-0.138041, -0.224207, 0.578004, -0.551222, -0.05351, -0.262614, 0.316619, -0.581219, 0.03749, -0.170304, -0.178996, 0.084147, -0.297639, 0.699859, -0.64508, -0.35186, 0.458035, -0.425723, -0.438811, -0.438075, 0.128427, 0.116682, 0.119144, 0.152954, 0.388674, 0.343035, 0.085537, 0.466458, 0.108911, 0.101469, 0.104817, 0.108155, 0.102163, 0.102056, 0.127468, 0.126533, 0.126852, 0.129334, 0.13473, 0.124346, 0.134328, 0.123974, 0.127099]"
CC(=O)NC(NC(C)=O)C(O)C(O)C(O)C(O)CO,"[-0.487894, 0.674454, -0.713566, -0.466794, 0.242655, -0.466794, 0.674454, -0.487894, -0.713566, 0.12329, -0.586512, 0.118461, -0.59445, 0.114578, -0.558749, 0.137323, -0.607815, 0.045291, -0.618022, 0.157481, 0.157481, 0.157481, 0.338492, 0.06148, 0.338492, 0.157481, 0.157481, 0.157481, 0.057269, 0.378368, 0.062053, 0.438127, 0.07009, 0.412851, 0.053911, 0.422033, 0.071798, 0.071798, 0.449904]"
Clc1c(C#N)ccc(C2=NN3[C@H]([C@@H]2OC)C[C@@H](O)C3)c1C,"[-0.077045, 0.070031, -0.016452, 0.319953, -0.497431, -0.088653, -0.126674, 0.020676, 0.142213, -0.347878, -0.083179, 0.050164, 0.091011, -0.2722, -0.134176, -0.25322, 0.28287, -0.679832, -0.108221, 0.088071, -0.377826, 0.151261, 0.137111, 0.075606, 0.079395, 0.096776, 0.096776, 0.096776, 0.106529, 0.106529, 0.030827, 0.452781, 0.09006, 0.09006, 0.129103, 0.129103, 0.129103]"
COCC(O)CN(C)c1c(F)cc(C[NH3+])cc1F,"[-0.131669, -0.287805, -0.028033, 0.213434, -0.644456, -0.088466, -0.151097, -0.230438, -0.071727, 0.252447, -0.139467, -0.305223, 0.113609, 0.004967, -0.446143, -0.305223, 0.252447, -0.139467, 0.093634, 0.093634, 0.093634, 0.070999, 0.070999, 0.03644, 0.425778, 0.086676, 0.086676, 0.103505, 0.103505, 0.103505, 0.164824, 0.115446, 0.115446, 0.400928, 0.400928, 0.400928, 0.164824]"
O=C([O-])c1cccc2c1C(=O)N(CC1CCCO1)C2,"[-0.811432, 0.704028, -0.819478, -0.033961, -0.129721, -0.06163, -0.144948, 0.084276, -0.127171, 0.506701, -0.651864, -0.161574, -0.086926, 0.198088, -0.201502, -0.160919, 0.07668, -0.386889, -0.087851, 0.122724, 0.112871, 0.125111, 0.088669, 0.088669, 0.047487, 0.09315, 0.09315, 0.090186, 0.090186, 0.056899, 0.056899, 0.115046, 0.115046]"
COc1ccc2c(=O)c(Br)cccc2c1OC,"[-0.139104, -0.178976, 0.171899, -0.207549, -0.092988, -0.078832, 0.445878, -0.547804, -0.023768, -0.104153, -0.078568, -0.086517, -0.106302, 0.00658, 0.093538, -0.234397, -0.131216, 0.111809, 0.111809, 0.111809, 0.146604, 0.124303, 0.146642, 0.122057, 0.114674, 0.100858, 0.100858, 0.100858]"
[NH3+]Cc1ncc(OC2CC2)cc1I,"[-0.422088, -0.01279, 0.15855, -0.328092, -0.01263, 0.235289, -0.259041, 0.16224, -0.263384, -0.263384, -0.207364, -0.009486, -0.054181, 0.393179, 0.393179, 0.393179, 0.114874, 0.114874, 0.119476, 0.083984, 0.128262, 0.128262, 0.128262, 0.128262, 0.150566]"
CC1CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)C(C)CO1,"[-0.396211, 0.221273, -0.099195, -0.169895, 0.514674, -0.668541, -0.051074, -0.47264, 0.358448, -0.017152, -0.111512, -0.094399, -0.088505, -0.094399, -0.111512, -0.19725, 0.185162, -0.0785, -0.215193, -0.215193, 0.124595, -0.384591, 0.007072, -0.346869, 0.123877, 0.123877, 0.123877, 0.04496, 0.105538, 0.105538, 0.117373, 0.115443, 0.112172, 0.115443, 0.117373, 0.113979, 0.121749, 0.121749, 0.121749, 0.121749, 0.078856, 0.1211, 0.1211, 0.1211, 0.076403, 0.076403]"
COC(=O)C[NH+](C)Cc1cccc(C(=O)Nc2c(C)cnn2C)c1,"[-0.133784, -0.24308, 0.62634, -0.570008, -0.231194, 0.062476, -0.249743, -0.101036, 0.074263, -0.136696, -0.078729, -0.110818, -0.040136, 0.576556, -0.636131, -0.420746, 0.169988, -0.017065, -0.335765, -0.07538, -0.444763, 0.166748, -0.251306, -0.169046, 0.117991, 0.117991, 0.117991, 0.19351, 0.19351, 0.314448, 0.14707, 0.14707, 0.14707, 0.145552, 0.145552, 0.134136, 0.116064, 0.125949, 0.368072, 0.120875, 0.120875, 0.120875, 0.138671, 0.130614, 0.130614, 0.130614, 0.143941]"
CC1CCCC(C)[NH+]1C(C(=O)N1CC[NH2+]CC1)c1ccccn1,"[-0.396932, 0.169405, -0.184857, -0.122643, -0.184857, 0.169405, -0.396932, -0.090597, -0.100659, 0.463747, -0.602575, -0.134417, -0.069525, -0.03537, -0.188049, -0.03537, -0.069525, 0.193141, -0.179511, -0.018273, -0.13195, 0.11249, -0.392985, 0.133287, 0.133287, 0.133287, 0.082469, 0.09976, 0.09976, 0.083826, 0.083826, 0.09976, 0.09976, 0.082469, 0.133287, 0.133287, 0.133287, 0.307736, 0.133154, 0.119551, 0.119551, 0.126454, 0.126454, 0.372946, 0.372946, 0.126454, 0.126454, 0.119551, 0.119551, 0.163185, 0.130477, 0.129981, 0.101049]"
COc1cc(OC)cc(C(=O)N2C(C)CC2(C)C)c1,"[-0.126892, -0.241368, 0.308106, -0.37943, 0.308106, -0.241368, -0.126892, -0.296963, 0.017566, 0.526873, -0.692024, -0.253331, 0.199108, -0.38953, -0.278635, 0.34898, -0.414651, -0.414651, -0.296963, 0.108679, 0.108679, 0.108679, 0.146583, 0.108679, 0.108679, 0.108679, 0.138941, 0.053234, 0.118473, 0.118473, 0.118473, 0.111933, 0.111933, 0.122483, 0.122483, 0.122483, 0.122483, 0.122483, 0.122483, 0.138941]"
C[NH+](C)CCNc1ncccc1CNc1ncnc2cccc(F)c12,"[-0.242707, 0.081263, -0.242707, -0.070794, 0.010102, -0.379021, 0.338165, -0.438493, 0.102919, -0.208064, -0.071443, -0.080173, 0.001145, -0.348083, 0.43235, -0.525699, 0.295333, -0.555376, 0.271489, -0.20069, -0.023714, -0.254017, 0.295919, -0.146388, -0.222433, 0.137255, 0.137255, 0.137255, 0.337842, 0.137255, 0.137255, 0.137255, 0.118378, 0.118378, 0.087635, 0.087635, 0.306941, 0.085097, 0.117917, 0.116126, 0.086364, 0.086364, 0.317442, 0.086867, 0.12309, 0.125772, 0.155739]"
P([O-])([O-])(=O)Cc1c2oc(-c3ccccc3)c(O)c(=O)c2ccc1,"[1.354182, -1.018677, -1.018677, -1.04196, -0.439571, 0.077753, 0.177485, -0.160935, 0.128603, 0.027982, -0.120485, -0.10007, -0.094397, -0.10007, -0.120485, 0.054708, -0.452048, 0.336745, -0.533958, -0.13546, -0.108455, -0.119778, -0.124686, 0.111252, 0.111252, 0.115569, 0.112977, 0.109961, 0.112977, 0.115569, 0.396603, 0.112156, 0.112811, 0.121126]"
O=c1nc(NC(=O)C)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N,"[-0.698017, 0.655335, -0.637717, 0.508039, -0.43012, 0.682123, -0.599819, -0.502248, -0.32743, 0.131762, -0.173746, 0.281744, -0.322678, 0.083085, 0.052767, -0.610302, 0.210696, -0.621554, -0.163165, 0.347082, -0.502361, 0.372905, 0.174492, 0.154747, 0.170602, 0.156978, 0.130665, 0.090612, 0.089575, 0.074834, 0.073628, 0.443721, 0.070698, 0.447647, 0.185418]"
Cc1ccccc1Sc1nccnc1SCC(=O)N1CCCC1,"[-0.374556, 0.13245, -0.158564, -0.076243, -0.105019, -0.121295, 0.000145, -0.089566, 0.133097, -0.317832, 0.036578, 0.039847, -0.307545, 0.12466, -0.052826, -0.283918, 0.548542, -0.685229, -0.135243, -0.016331, -0.133673, -0.133673, -0.016331, 0.122206, 0.122206, 0.122206, 0.117767, 0.111434, 0.115171, 0.117201, 0.114524, 0.109221, 0.149808, 0.149808, 0.07633, 0.07633, 0.083914, 0.083914, 0.083914, 0.083914, 0.07633, 0.07633]"
O1c2c(ccc(/N=N/c3c(N)nn(-c4ccccc4)c3N)c2)OC1,"[-0.278777, 0.176518, 0.143099, -0.184489, -0.197623, 0.14873, -0.227921, -0.139346, -0.149683, 0.365026, -0.685117, -0.574702, 0.000665, 0.158717, -0.174162, -0.081415, -0.106821, -0.081415, -0.174162, 0.33854, -0.60181, -0.281952, -0.283648, 0.225934, 0.14457, 0.123668, 0.369236, 0.369236, 0.127042, 0.114374, 0.107397, 0.114374, 0.127042, 0.366001, 0.366001, 0.159175, 0.08885, 0.08885]"
CN(C)C(=O)c1nc(-c2ccc(Cl)cc2)nn1C,"[-0.221415, -0.029602, -0.221415, 0.438079, -0.647553, 0.137257, -0.451001, 0.286437, 0.004022, -0.089162, -0.161174, 0.15945, -0.146481, -0.161174, -0.089162, -0.400785, 0.216414, -0.255341, 0.116441, 0.116441, 0.116441, 0.116441, 0.116441, 0.116441, 0.119326, 0.142223, 0.142223, 0.119326, 0.136954, 0.136954, 0.136954]"
COC(=O)c1c(NC(=O)OC(C)(C)C)cnn1C,"[-0.131833, -0.226079, 0.579116, -0.580579, -0.176068, 0.178841, -0.438909, 0.759937, -0.625946, -0.373461, 0.455373, -0.433824, -0.433824, -0.433824, -0.125065, -0.344543, 0.245203, -0.258896, 0.114193, 0.114193, 0.114193, 0.345347, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.126745, 0.141841, 0.131303, 0.131303, 0.131303]"
CCC(COC)n1cnc(-c2ccccc2)c1-c1ccncc1,"[-0.326934, -0.126282, 0.081855, 0.007329, -0.288298, -0.131895, -0.045199, 0.11506, -0.543755, 0.08881, 0.048341, -0.134128, -0.097332, -0.107262, -0.097332, -0.134128, 0.009365, 0.103981, -0.176655, 0.117001, -0.428723, 0.117001, -0.176655, 0.106157, 0.106157, 0.106157, 0.084506, 0.084506, 0.068196, 0.071725, 0.071725, 0.094654, 0.094654, 0.094654, 0.138736, 0.102788, 0.110295, 0.106881, 0.110295, 0.102788, 0.140997, 0.094483, 0.094483, 0.140997]"
CC(=O)Nc1sc(S(N)(=O)=O)cc1S(N)(=O)=O,"[-0.496448, 0.676264, -0.579234, -0.384063, 0.231919, 0.135802, -0.244269, 1.297542, -0.827746, -0.660995, -0.660995, -0.050464, -0.263075, 1.295757, -0.822033, -0.653235, -0.653235, 0.171716, 0.171716, 0.171716, 0.338488, 0.409228, 0.409228, 0.165753, 0.41033, 0.41033]"
CCOC(=O)n1oc2ccc(Br)cc2c1=O,"[-0.363034, 0.125749, -0.284746, 0.692625, -0.612496, -0.134986, -0.122545, 0.233454, -0.167247, -0.075081, 0.090533, -0.124757, -0.096255, -0.144961, 0.514103, -0.541086, 0.121851, 0.121851, 0.121851, 0.082268, 0.082268, 0.169058, 0.150063, 0.16152]"
CNC(=O)c1c(-c2ccccc2)cnnc1N1CC[NH2+]CC1,"[-0.157012, -0.343728, 0.545583, -0.636258, -0.152401, 0.075563, 0.047038, -0.13078, -0.092625, -0.092887, -0.092625, -0.13078, 0.001746, -0.24153, -0.30753, 0.297438, -0.185128, -0.063128, -0.028053, -0.184982, -0.028053, -0.063128, 0.107792, 0.107792, 0.107792, 0.344703, 0.115072, 0.112085, 0.107292, 0.112085, 0.115072, 0.125872, 0.098389, 0.098389, 0.116517, 0.116517, 0.374041, 0.374041, 0.116517, 0.116517, 0.098389, 0.098389]"
CCOC(=O)c1nnsc1-n1nnc2ccccc12,"[-0.367277, 0.130043, -0.285762, 0.597057, -0.592045, -0.057392, -0.105585, -0.17837, 0.208484, 0.076619, 0.070462, -0.059511, -0.250226, 0.114513, -0.124144, -0.095639, -0.053057, -0.163767, 0.079998, 0.124904, 0.120342, 0.120254, 0.075278, 0.079422, 0.145533, 0.125601, 0.123735, 0.140531]"
N#CC1(C(=O)[O-])CC1(c1ccccc1)c1ccccc1,"[-0.547443, 0.350763, -0.077217, 0.698745, -0.778143, -0.790452, -0.272936, 0.06586, 0.049762, -0.139665, -0.09362, -0.107691, -0.09362, -0.139665, 0.049762, -0.139665, -0.09362, -0.107691, -0.09362, -0.139665, 0.146585, 0.146585, 0.113588, 0.109175, 0.107803, 0.109175, 0.113588, 0.113588, 0.109175, 0.107803, 0.109175, 0.113588]"
CC(C)(C)[NH2+]CC(O)COc1cccc2c1SCCC2,"[-0.428459, 0.385906, -0.428459, -0.428459, -0.243816, -0.077672, 0.20479, -0.588249, -0.006469, -0.266743, 0.21967, -0.238952, -0.083341, -0.191198, 0.077738, -0.096533, -0.149004, -0.125219, -0.115151, -0.155587, 0.133592, 0.133592, 0.133592, 0.133592, 0.133592, 0.133592, 0.133592, 0.133592, 0.133592, 0.346815, 0.346815, 0.123247, 0.123247, 0.074799, 0.419179, 0.094993, 0.094993, 0.122129, 0.108563, 0.107642, 0.1097, 0.1097, 0.085768, 0.085768, 0.08976, 0.08976]"
CCC1CCCCN1C1=Nc2ccc(N)cc2OC1C,"[-0.325082, -0.138185, 0.111494, -0.17579, -0.119077, -0.145889, -0.009706, -0.133003, 0.28197, -0.578353, 0.08024, -0.163313, -0.267456, 0.296729, -0.736042, -0.350446, 0.194602, -0.295043, 0.175542, -0.399732, 0.103178, 0.100207, 0.105189, 0.080396, 0.073427, 0.059319, 0.082042, 0.088963, 0.074199, 0.067218, 0.088144, 0.075675, 0.065722, 0.066032, 0.117926, 0.122715, 0.34872, 0.357912, 0.150416, 0.08229, 0.128594, 0.13026, 0.127993]"
Cc1c(Br)ccc(N)c1I,"[-0.365482, 0.111082, 0.019038, -0.149015, -0.126125, -0.206471, 0.278371, -0.689623, -0.135018, -0.073681, 0.122935, 0.122935, 0.122935, 0.125676, 0.14273, 0.349856, 0.349856]"
Cc1ccc(CNc2nncn2Cc2ccccc2)nc1,"[-0.37613, 0.116797, -0.092613, -0.179047, 0.210983, -0.040672, -0.464885, 0.394196, -0.452383, -0.370844, 0.103841, -0.076411, -0.057944, 0.064408, -0.144165, -0.087207, -0.098563, -0.088502, -0.144665, -0.432473, 0.035025, 0.125572, 0.125572, 0.125572, 0.128813, 0.13986, 0.100316, 0.100316, 0.283143, 0.180999, 0.109041, 0.109041, 0.110801, 0.112416, 0.10694, 0.112416, 0.110801, 0.099637]"
[NH3+]C(Cc1ccc(Cl)cc1)(C(=O)[O-])c1ccccc1,"[-0.478198, 0.127353, -0.250234, 0.094272, -0.115666, -0.157707, 0.150935, -0.1549, -0.159004, -0.130476, 0.647201, -0.756947, -0.768348, 0.025233, -0.159121, -0.086848, -0.103735, -0.088126, -0.132665, 0.372797, 0.398128, 0.403695, 0.120017, 0.117578, 0.109906, 0.134094, 0.133227, 0.12936, 0.134324, 0.110237, 0.109376, 0.111952, 0.112292]"
O=C(N/N=C1/[C@@H]2[C@@H](C)C(C)(C)[C@H](C1)C2)c1ccncc1,"[-0.659111, 0.537259, -0.24397, -0.334035, 0.254645, -0.091112, -0.005725, -0.350666, 0.17043, -0.386064, -0.386064, -0.005725, -0.248926, -0.200329, 0.009435, -0.158581, 0.116485, -0.416658, 0.116485, -0.158581, 0.324823, 0.090869, 0.065241, 0.10759, 0.10759, 0.10759, 0.108129, 0.108129, 0.108129, 0.108129, 0.108129, 0.108129, 0.065241, 0.12275, 0.12275, 0.094866, 0.094866, 0.145948, 0.097981, 0.097981, 0.145948]"
S(C1(CNC(=O)c2nn(-c3c(F)cccc3)cc2)CCOCC1)C,"[-0.178717, 0.138749, -0.028901, -0.376733, 0.550266, -0.675462, 0.053706, -0.398157, 0.180804, 0.010439, 0.231332, -0.144075, -0.218138, -0.056549, -0.102233, -0.136241, -0.056338, -0.235346, -0.230347, 0.082101, -0.333034, 0.082101, -0.230347, -0.339391, 0.094703, 0.094703, 0.315826, 0.157005, 0.118365, 0.121293, 0.136486, 0.16482, 0.166591, 0.098917, 0.098917, 0.059128, 0.059128, 0.059128, 0.059128, 0.098917, 0.098917, 0.13618, 0.13618, 0.13618]"
O=C([O-])c1cccnc1SCC(F)(F)C(F)F,"[-0.809549, 0.716025, -0.813241, -0.129316, -0.05113, -0.152902, 0.102048, -0.377605, 0.184529, -0.068219, -0.308894, 0.449336, -0.218861, -0.218861, 0.296054, -0.200215, -0.200215, 0.13279, 0.127819, 0.092608, 0.168972, 0.168972, 0.109854]"
NC(=[NH2+])c1c(F)cccc1N1CC[NH+](CCO)CC1,"[-0.630585, 0.583064, -0.622697, -0.256519, 0.295302, -0.153444, -0.250551, -0.022001, -0.215813, 0.193106, -0.220633, -0.048653, -0.067485, -0.000759, -0.110016, 0.100369, -0.605707, -0.067485, -0.048653, 0.4199, 0.4199, 0.410919, 0.410919, 0.157618, 0.124596, 0.138337, 0.091813, 0.091813, 0.130884, 0.130884, 0.315897, 0.132653, 0.132653, 0.074668, 0.074668, 0.44564, 0.130884, 0.130884, 0.091813, 0.091813]"
CC(c1ccncn1)n1ccnc1-c1nc(-c2ccccc2)cs1,"[-0.379172, 0.088241, 0.258551, -0.224427, 0.17381, -0.440531, 0.282181, -0.44155, -0.018248, -0.101398, -0.013256, -0.502119, 0.219076, 0.101932, -0.357094, 0.172862, 0.039305, -0.133193, -0.097832, -0.102876, -0.097832, -0.133193, -0.260924, 0.092746, 0.130781, 0.130781, 0.130781, 0.081075, 0.165211, 0.111184, 0.099102, 0.154354, 0.133025, 0.112627, 0.108437, 0.106556, 0.108437, 0.112627, 0.189967]"
O=C(N(C1(C(=O)NCC=C)CCCCC1)CC=C)c1cnccc1,"[-0.618693, 0.500435, -0.201614, 0.123006, 0.500432, -0.653911, -0.38698, 0.043864, -0.062347, -0.355232, -0.194984, -0.117552, -0.12321, -0.117552, -0.194984, -0.039535, -0.054904, -0.326864, -0.082302, 0.081993, -0.409901, 0.106271, -0.130588, -0.048846, 0.331679, 0.086509, 0.086509, 0.104847, 0.141493, 0.141493, 0.098432, 0.098432, 0.073955, 0.073955, 0.067351, 0.067351, 0.073955, 0.073955, 0.098432, 0.098432, 0.097199, 0.097199, 0.098032, 0.139954, 0.139954, 0.110635, 0.096829, 0.135338, 0.132077]"
CCOC(=O)c1c(Cl)c2ccccc2n(C)c1=O,"[-0.361288, 0.128548, -0.286626, 0.63338, -0.591604, -0.290368, 0.159799, -0.038856, -0.055687, -0.100301, -0.108584, -0.044209, -0.196102, 0.174275, -0.061402, -0.223627, 0.508967, -0.645111, 0.120363, 0.120363, 0.120363, 0.075879, 0.075879, 0.115279, 0.122945, 0.123629, 0.136934, 0.129054, 0.129054, 0.129054]"
Cc1cc(C)cc(N(C)c2nccnc2C(N)=[NH2+])c1,"[-0.373585, 0.185112, -0.239024, 0.184641, -0.373233, -0.255269, 0.162104, -0.123759, -0.213191, 0.284579, -0.378263, 0.092877, 0.009795, -0.307892, -0.025855, 0.539049, -0.610876, -0.609937, -0.260922, 0.119943, 0.119943, 0.119943, 0.113355, 0.119943, 0.119943, 0.119943, 0.136775, 0.114014, 0.114014, 0.114014, 0.114329, 0.112435, 0.409766, 0.409766, 0.409371, 0.409371, 0.136775]"
CNS(=O)(=O)c1c(C(=O)[O-])sc(Cl)c1Cl,"[-0.147428, -0.507782, 1.224824, -0.636053, -0.636053, -0.197746, -0.081876, 0.706025, -0.782889, -0.763731, 0.168409, -0.019501, -0.017209, 0.060096, -0.048407, 0.10895, 0.10895, 0.10895, 0.35247]"
CCC(C(=O)[O-])N1C(=O)CSc2cccn2-c2ccccc21,"[-0.317816, -0.118595, -0.004123, 0.666654, -0.69769, -0.797646, -0.278727, 0.626551, -0.597505, -0.29621, -0.078138, 0.044309, -0.226228, -0.208432, -0.067633, -0.023985, 0.043277, -0.145897, -0.133702, -0.077211, -0.196569, 0.138958, 0.103659, 0.103659, 0.103659, 0.081856, 0.081856, 0.09159, 0.149248, 0.149248, 0.147122, 0.135599, 0.132634, 0.122692, 0.110889, 0.113102, 0.119546]"
CS(=O)(=O)NCC12COCC1CN(C(=O)Cc1ccco1)C2,"[-0.565462, 1.34302, -0.693106, -0.693106, -0.549932, -0.018497, 0.069514, 0.018759, -0.356935, 0.039948, -0.065698, -0.049074, -0.15892, 0.558828, -0.684767, -0.3472, 0.248001, -0.270198, -0.20715, 0.005994, -0.191447, -0.066188, 0.214447, 0.214447, 0.214447, 0.342832, 0.082968, 0.082968, 0.068535, 0.068535, 0.068256, 0.068256, 0.104997, 0.08775, 0.08775, 0.156526, 0.156526, 0.162324, 0.148035, 0.127359, 0.088328, 0.088328]"
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]"
N#Cc1cnc2c(OC(F)(F)F)cccc2c1N,"[-0.553133, 0.348322, -0.180177, 0.121329, -0.444527, 0.134793, 0.1923, -0.398348, 0.957584, -0.258765, -0.258765, -0.258765, -0.164331, -0.078217, -0.119668, -0.067207, 0.315994, -0.582792, 0.111903, 0.152963, 0.12568, 0.144795, 0.379516, 0.379516]"
CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12,"[-0.326325, -0.065311, -0.172842, 0.128825, -0.397456, 0.240293, -0.260693, -0.122309, 0.557622, -0.651979, -0.395744, 0.396225, -0.136936, -0.087031, -0.133483, -0.048014, -0.230186, 0.247667, -0.268736, 0.113634, -0.377527, -0.4491, 0.097981, 0.100244, 0.100244, 0.100244, 0.067661, 0.067661, 0.09638, 0.09638, 0.133224, 0.133224, 0.133224, 0.320492, 0.110709, 0.113954, 0.114845, 0.136133, 0.076334, 0.076334, 0.121379, 0.121379, 0.121379]"
O=C1N(Cc2cc(C)ccc2)C(=O)C2(c3c1cccc3)C(=O)NC(=O)C2,"[-0.54138, 0.521057, -0.205931, -0.050056, 0.079109, -0.208749, 0.163138, -0.37345, -0.171119, -0.092332, -0.162087, 0.51631, -0.540233, -0.113434, 0.066323, -0.110673, -0.070884, -0.09374, -0.049493, -0.135659, 0.579459, -0.554983, -0.470351, 0.647178, -0.593492, -0.331972, 0.10767, 0.108694, 0.111923, 0.119692, 0.119087, 0.117925, 0.110566, 0.107461, 0.110062, 0.118661, 0.123886, 0.123421, 0.134072, 0.430156, 0.182492, 0.171678]"
CC1C[NH+](CNC(=O)NCc2ccccc2)CC(C)O1,"[-0.400969, 0.236257, -0.127687, -0.026915, 0.105251, -0.47658, 0.687695, -0.681823, -0.47276, -0.004264, 0.070608, -0.152453, -0.094613, -0.106368, -0.094613, -0.152453, -0.127687, 0.236257, -0.400969, -0.36437, 0.123841, 0.123841, 0.123841, 0.049383, 0.13317, 0.13317, 0.279079, 0.131752, 0.131752, 0.372372, 0.351389, 0.083225, 0.083225, 0.111397, 0.106638, 0.105101, 0.106638, 0.111397, 0.13317, 0.13317, 0.049383, 0.123841, 0.123841, 0.123841]"
CC1CCc2sc3ncn4c(-c5cnccn5)nnc4c3c2C1,"[-0.36519, 0.085484, -0.150317, -0.157184, 0.011748, 0.031379, 0.145603, -0.390312, 0.215346, -0.055933, 0.196903, 0.129099, 0.051339, -0.329246, 0.057635, 0.062552, -0.282091, -0.302659, -0.348827, 0.292131, -0.109846, 0.02978, -0.186993, 0.104997, 0.104997, 0.104997, 0.052659, 0.082461, 0.082461, 0.100377, 0.100377, 0.113281, 0.11284, 0.115062, 0.117017, 0.089038, 0.089038]"
NC(=[NH2+])Nc1nc(-c2ccccc2)c2cc(F)ccc2n1,"[-0.695233, 0.705708, -0.678368, -0.466425, 0.552824, -0.505483, 0.270703, 0.014087, -0.128723, -0.089337, -0.094073, -0.089337, -0.128723, -0.04695, -0.245701, 0.296836, -0.159449, -0.177743, -0.141568, 0.236298, -0.472657, 0.415336, 0.415336, 0.392168, 0.392168, 0.393613, 0.120549, 0.113788, 0.111162, 0.113788, 0.120549, 0.147981, 0.161916, 0.144958]"
Clc1ccccc1Nc1nnc(-c2cccnc2)o1,"[-0.108827, 0.054924, -0.149725, -0.096132, -0.079426, -0.179792, 0.182122, -0.393389, 0.543217, -0.433317, -0.341996, 0.334144, -0.049527, -0.05211, -0.134513, 0.107012, -0.406733, 0.098031, -0.240295, 0.136279, 0.118232, 0.117922, 0.123207, 0.372816, 0.133721, 0.139576, 0.103076, 0.101506]"
COCCn1c(-c2ccco2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.134115, -0.295715, 0.03934, -0.058261, -0.05494, 0.029962, 0.150819, -0.230259, -0.198364, 0.021912, -0.141265, -0.141, 0.024933, -0.189979, 0.494771, -0.636079, -0.190724, -0.197035, 0.594449, -0.657997, -0.113101, -0.200115, 0.287971, -0.580652, 0.359183, 0.096159, 0.096159, 0.096159, 0.065168, 0.065168, 0.108262, 0.108262, 0.168192, 0.153528, 0.134766, 0.176618, 0.122858, 0.122858, 0.122858, 0.126414, 0.126414, 0.126414]"
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)sn1,"[-0.401628, 0.370922, -0.362382, 0.235502, -0.524763, 1.213694, -0.651204, -0.651204, -0.206875, -0.044219, -0.231501, 0.354888, -0.637104, -0.231501, -0.044219, 0.095058, -0.551318, 0.138543, 0.138543, 0.138543, 0.16809, 0.38525, 0.125833, 0.14542, 0.37819, 0.37819, 0.14542, 0.125833]"
COC(=O)CCN(C(=O)c1cccs1)c1nc2ccccc2o1,"[-0.1293, -0.262651, 0.670771, -0.599684, -0.334726, -0.005499, -0.21437, 0.568582, -0.575945, -0.150432, -0.123097, -0.110194, -0.179305, 0.116846, 0.52054, -0.549417, 0.142851, -0.154327, -0.111277, -0.093734, -0.19371, 0.175182, -0.22553, 0.112616, 0.112616, 0.112616, 0.150443, 0.150443, 0.099241, 0.099241, 0.157117, 0.137978, 0.175371, 0.131746, 0.1143, 0.115004, 0.149692]"
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]"
O=C1NCc2c(NC(=O)C3CCC[NH2+]C3)cccc21,"[-0.716653, 0.555109, -0.390688, -0.020033, -0.027525, 0.199813, -0.411296, 0.578069, -0.619249, -0.146581, -0.144289, -0.150584, -0.004749, -0.192469, -0.019233, -0.167061, -0.08427, -0.109654, -0.093724, 0.370988, 0.109841, 0.109841, 0.344255, 0.128865, 0.087977, 0.087977, 0.09661, 0.09661, 0.104176, 0.104176, 0.373213, 0.373213, 0.106361, 0.106361, 0.126503, 0.119086, 0.119014]"
CCN(CS(=O)(=O)c1ccc(C)cc1)c1ccccc1,"[-0.350839, 0.019163, -0.167705, -0.23169, 1.092359, -0.656825, -0.656825, -0.137791, -0.074011, -0.153014, 0.191508, -0.384303, -0.153014, -0.074011, 0.182084, -0.192819, -0.084851, -0.131619, -0.084851, -0.192819, 0.110156, 0.110156, 0.110156, 0.068803, 0.068803, 0.161918, 0.161918, 0.126761, 0.128923, 0.127678, 0.127678, 0.127678, 0.128923, 0.126761, 0.116977, 0.107921, 0.105767, 0.107921, 0.116977]"
[S+](O)(Cc1cc(-c2ccccc2)ccc1)CC(=O)N,"[0.754953, -0.546876, -0.337974, 0.11667, -0.189876, 0.069986, 0.058018, -0.144758, -0.094428, -0.110606, -0.092102, -0.144957, -0.137929, -0.08176, -0.157205, -0.442238, 0.678717, -0.635229, -0.660227, 0.431831, 0.207193, 0.188098, 0.119675, 0.108659, 0.107721, 0.10739, 0.105348, 0.110104, 0.114414, 0.111749, 0.124721, 0.229989, 0.235479, 0.398033, 0.397416]"
Cc1cc(Br)c2c(c1)C(C)([NH3+])CCO2,"[-0.372487, 0.160507, -0.191958, 0.011656, -0.118358, 0.178639, -0.096998, -0.190268, 0.331241, -0.433247, -0.506854, -0.263137, 0.07738, -0.272053, 0.121418, 0.121418, 0.121418, 0.13567, 0.137357, 0.139323, 0.139323, 0.139323, 0.401642, 0.401642, 0.401642, 0.12712, 0.12712, 0.085761, 0.085761]"
S(=O)(=O)(N1N(C(=O)[C@@H]([NH3+])[C@@H](CC)C)CCC1)c1ccc(C)cc1,"[1.103395, -0.573931, -0.611741, -0.242575, -0.14615, 0.469853, -0.500576, 0.011537, -0.441805, 0.023061, -0.104911, -0.319764, -0.369669, -0.029458, -0.146258, -0.016063, -0.136423, -0.069933, -0.150315, 0.202646, -0.388516, -0.152214, -0.065139, 0.131901, 0.345373, 0.40312, 0.409337, 0.065759, 0.066133, 0.077901, 0.102469, 0.101239, 0.103968, 0.116389, 0.116809, 0.115327, 0.082837, 0.107705, 0.108503, 0.100854, 0.094396, 0.087938, 0.130316, 0.133989, 0.133315, 0.127566, 0.12987, 0.131439, 0.130495]"
Cn1cccc1C(=O)NC1C[NH+](C)C2CCCOC12,"[-0.225559, 0.076366, -0.082775, -0.227972, -0.206444, -0.058643, 0.534789, -0.663923, -0.427283, 0.108837, -0.094463, 0.026215, -0.239069, 0.041501, -0.177568, -0.16255, 0.059628, -0.346168, 0.094735, 0.119933, 0.119933, 0.119933, 0.136879, 0.135495, 0.142711, 0.345285, 0.082763, 0.130873, 0.130873, 0.344366, 0.142852, 0.142852, 0.142852, 0.113411, 0.09779, 0.09779, 0.094362, 0.094362, 0.070462, 0.070462, 0.094108]"
NC1=Nc2nc3ccccc3n2C2(N1)C(=O)Nc1cc(F)cc(F)c12,"[-0.669243, 0.662065, -0.736008, 0.506097, -0.675956, 0.176257, -0.172283, -0.119409, -0.109709, -0.179957, 0.100689, -0.212606, 0.282561, -0.475627, 0.501935, -0.567624, -0.387345, 0.273058, -0.350036, 0.361561, -0.153311, -0.401027, 0.344388, -0.133664, -0.28927, 0.40185, 0.40185, 0.125484, 0.107456, 0.110207, 0.112277, 0.38658, 0.396371, 0.18726, 0.195129]"
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=C1NC(CSc2nc[nH]n2)Nc2ccccc21,"[-0.713788, 0.583131, -0.462584, 0.319334, -0.222963, -0.057442, 0.286365, -0.519818, 0.169881, -0.09154, -0.413353, -0.457348, 0.25401, -0.223595, -0.049628, -0.152411, -0.069963, -0.187628, 0.34484, 0.030446, 0.134165, 0.134165, 0.158804, 0.376303, 0.36395, 0.136246, 0.112392, 0.110725, 0.107303]"
COc1cc2c(c(OC)c1OC)C(=O)NCC2(C)C,"[-0.137957, -0.180979, 0.195275, -0.283469, 0.082563, -0.222228, 0.175458, -0.260686, -0.123091, 0.018575, -0.238196, -0.136314, 0.569549, -0.714296, -0.414509, -0.027539, 0.16826, -0.38258, -0.38258, 0.112993, 0.112993, 0.112993, 0.130035, 0.100778, 0.100778, 0.100778, 0.101317, 0.101317, 0.101317, 0.362799, 0.081042, 0.081042, 0.115761, 0.115761, 0.115761, 0.115761, 0.115761, 0.115761]"
s1c(C2=NN3C(=[NH+]C(C)=C(C(=O)N)C3c3ccccc3)N2)ccc1,"[0.116373, -0.102879, 0.328536, -0.338795, 0.026613, 0.464521, -0.38006, 0.286401, -0.405084, -0.273285, 0.652144, -0.707677, -0.678487, 0.070869, 0.028588, -0.134263, -0.086248, -0.094686, -0.085611, -0.139261, -0.357937, -0.107141, -0.110631, -0.161643, 0.401896, 0.147493, 0.141933, 0.151606, 0.388439, 0.395672, 0.120582, 0.110509, 0.111308, 0.111736, 0.109563, 0.117984, 0.413906, 0.142797, 0.1449, 0.179319]"
Brc1c(=O)n2c(nc1C)c(O)c(Br)cc2,"[-0.065908, -0.19476, 0.49022, -0.623342, -0.056179, 0.256264, -0.470754, 0.348728, -0.408196, 0.186178, -0.470364, 0.02128, -0.058301, -0.162726, 0.019999, 0.144209, 0.144209, 0.144209, 0.442922, 0.171994, 0.140318]"
N1=C2N(C)c3c(cccc3)C(NCCC[NH3+])=C2C2C=CC=CC12,"[-0.676859, 0.330074, -0.068208, -0.208796, 0.157219, -0.071874, -0.108918, -0.125949, -0.073387, -0.201235, 0.17405, -0.401225, 0.025747, -0.197377, 0.05526, -0.448531, -0.169894, -0.019227, -0.135247, -0.122469, -0.122873, -0.153597, 0.165775, 0.116462, 0.114907, 0.12314, 0.104285, 0.111844, 0.113446, 0.124726, 0.288577, 0.065343, 0.075081, 0.090962, 0.100133, 0.089915, 0.094569, 0.407106, 0.390483, 0.398265, 0.082832, 0.117051, 0.110817, 0.110893, 0.116967, 0.049734]"
O=C(N(C(C(O)c1ccccc1)C)C)C1C(C)(C)C1(C)C,"[-0.666314, 0.529807, -0.134861, 0.09379, 0.169882, -0.600612, 0.024594, -0.150989, -0.091407, -0.112095, -0.095301, -0.14826, -0.393673, -0.220864, -0.294166, 0.170072, -0.376648, -0.375597, 0.175525, -0.368241, -0.370543, 0.063193, 0.066779, 0.406675, 0.114965, 0.105495, 0.105448, 0.106787, 0.111217, 0.125051, 0.123596, 0.129534, 0.099517, 0.121312, 0.108108, 0.127563, 0.112556, 0.109253, 0.112115, 0.111881, 0.117785, 0.110941, 0.107172, 0.105033, 0.10481, 0.111771, 0.108256, 0.109087]"
CC(C)c1nsc2c1C(=O)NC(C(C)(C)C)N2,"[-0.352004, 0.062835, -0.352004, 0.284735, -0.5207, 0.115705, 0.216281, -0.329004, 0.593547, -0.689077, -0.473731, 0.258625, 0.183213, -0.384589, -0.384589, -0.384589, -0.345525, 0.107234, 0.107234, 0.107234, 0.066851, 0.107234, 0.107234, 0.107234, 0.351033, 0.06782, 0.111927, 0.111927, 0.111927, 0.111927, 0.111927, 0.111927, 0.111927, 0.111927, 0.111927, 0.364422]"
CCOC(=O)c1scc2c(N)nn(-c3ccccc3C)c(=O)c12,"[-0.372653, 0.125448, -0.279694, 0.630652, -0.590379, -0.157454, 0.228428, -0.192052, -0.028932, 0.391962, -0.703693, -0.44085, 0.013368, 0.068759, -0.16463, -0.094488, -0.087989, -0.153604, 0.100669, -0.369369, 0.45685, -0.625825, -0.073882, 0.121977, 0.121977, 0.121977, 0.0768, 0.0768, 0.205204, 0.375461, 0.375461, 0.130387, 0.113087, 0.109334, 0.117243, 0.124549, 0.124549, 0.124549]"
O=C1CSc2ncc(C(=O)NCc3cccc(F)c3)cc2N1,"[-0.663543, 0.628761, -0.306537, -0.037246, 0.108474, -0.392141, 0.066783, -0.074821, 0.564125, -0.676986, -0.385176, -0.003095, 0.105333, -0.17766, -0.053492, -0.246702, 0.306047, -0.174298, -0.290756, -0.153099, 0.172686, -0.409159, 0.1756, 0.1756, 0.1101, 0.351808, 0.091465, 0.091465, 0.113284, 0.113302, 0.147301, 0.155953, 0.171852, 0.394771]"
CCc1nnc(CN(CC)C(=O)Nc2cnns2)o1,"[-0.308306, -0.184243, 0.423621, -0.380942, -0.368555, 0.386498, -0.129015, -0.207046, 0.01376, -0.35235, 0.642683, -0.626354, -0.41598, 0.193051, -0.148277, -0.139526, -0.279148, 0.12827, -0.225312, 0.113007, 0.113007, 0.113007, 0.127253, 0.127253, 0.141919, 0.141919, 0.09184, 0.09184, 0.1173, 0.1173, 0.1173, 0.39232, 0.171905]"
CC(=O)c1ncc(CCNC(=O)OC(C)(C)C)cc1O,"[-0.481387, 0.563194, -0.571536, -0.01692, -0.399511, 0.014379, 0.111598, -0.207026, 0.052494, -0.482541, 0.747929, -0.680207, -0.393097, 0.455557, -0.432052, -0.427701, -0.433235, -0.253552, 0.293752, -0.501226, 0.159472, 0.159472, 0.159472, 0.098311, 0.103145, 0.103145, 0.072557, 0.072557, 0.357069, 0.124403, 0.124403, 0.124403, 0.124403, 0.124403, 0.124403, 0.124403, 0.124403, 0.124403, 0.170059, 0.466202]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)Nc2ccc(F)cc21,"[-0.3868, 0.192024, -0.3868, -0.066936, -0.35917, 0.528437, -0.692911, -0.311942, 0.283913, -0.418643, 0.648659, -0.630825, -0.325852, 0.059485, 0.546216, -0.631756, -0.397906, 0.169006, -0.163317, -0.225284, 0.277226, -0.173878, -0.254378, -0.008944, 0.120518, 0.120518, 0.120518, 0.082294, 0.120518, 0.120518, 0.120518, 0.353559, 0.390871, 0.169468, 0.169468, 0.386919, 0.138963, 0.149808, 0.16592]"
[NH+](Cc1n2c3c(cccc3CCc3c-2cccc3)c1)(C)C,"[0.087555, -0.106498, 0.12539, -0.109725, 0.062546, 0.037587, -0.15436, -0.11736, -0.172114, 0.040177, -0.1553, -0.145866, 0.030136, 0.127473, -0.186679, -0.092771, -0.116366, -0.152268, -0.287795, -0.249276, -0.246558, 0.347891, 0.136043, 0.139248, 0.115289, 0.103529, 0.110336, 0.093562, 0.09154, 0.090731, 0.087816, 0.090868, 0.113156, 0.108431, 0.111385, 0.169204, 0.147171, 0.137808, 0.149256, 0.141128, 0.156325, 0.141354]"
CS(=O)(=O)c1ccc(N2CCCCC2=[NH2+])cc1,"[-0.555938, 1.209254, -0.692302, -0.681177, -0.120394, -0.057041, -0.148485, 0.173328, -0.137214, -0.02741, -0.156828, -0.111704, -0.250249, 0.483442, -0.61612, -0.146903, -0.059163, 0.210283, 0.220327, 0.210703, 0.139492, 0.159622, 0.093556, 0.102927, 0.103961, 0.092743, 0.084848, 0.093195, 0.143038, 0.145097, 0.386148, 0.410246, 0.157364, 0.141351]"
Cc1ccc(C=CS(=O)(=O)NC[C@](C)(O)C2CC2)cc1,"[-0.377304, 0.167988, -0.161448, -0.128704, 0.072499, -0.0013, -0.350767, 1.263265, -0.673473, -0.673473, -0.526158, -0.047911, 0.366871, -0.432739, -0.65798, -0.108578, -0.231862, -0.231862, -0.128704, -0.161448, 0.121328, 0.121328, 0.121328, 0.115925, 0.117772, 0.129367, 0.1941, 0.336585, 0.082654, 0.082654, 0.125658, 0.125658, 0.125658, 0.446409, 0.089767, 0.1133, 0.1133, 0.1133, 0.1133, 0.117772, 0.115925]"
CC[NH+]1CCC2(CC1)OCC(C(=O)[O-])N2C(=O)CC(C)(C)C,"[-0.359431, 0.002936, 0.023361, -0.034764, -0.2761, 0.397665, -0.2761, -0.034764, -0.349529, 0.052065, -0.032807, 0.661277, -0.747392, -0.839085, -0.273345, 0.574624, -0.581328, -0.329346, 0.293753, -0.389196, -0.389196, -0.389196, 0.124613, 0.124613, 0.124613, 0.104562, 0.104562, 0.325658, 0.112139, 0.112139, 0.121025, 0.121025, 0.121025, 0.121025, 0.112139, 0.112139, 0.080963, 0.080963, 0.094473, 0.122643, 0.122643, 0.105882, 0.105882, 0.105882, 0.105882, 0.105882, 0.105882, 0.105882, 0.105882, 0.105882]"
COc1cc(C)c(Cl)c(C)c1C1COCC(C)[NH2+]1,"[-0.133559, -0.202023, 0.233377, -0.301515, 0.145644, -0.37134, -0.007037, -0.118849, 0.091518, -0.3799, -0.147591, 0.09011, -0.007064, -0.322221, -0.01731, 0.165699, -0.395912, -0.26238, 0.108937, 0.108937, 0.108937, 0.138, 0.126049, 0.126049, 0.126049, 0.130187, 0.130187, 0.130187, 0.103743, 0.098284, 0.098284, 0.100742, 0.100742, 0.103061, 0.132895, 0.132895, 0.132895, 0.351645, 0.351645]"
CC(C)(C)OC(=O)n1c(-c2ccc(Br)nc2)cnc1N,"[-0.436026, 0.459735, -0.436026, -0.436026, -0.327061, 0.722831, -0.570218, -0.255274, 0.05169, 0.014023, -0.050939, -0.169398, 0.263907, -0.142372, -0.409111, 0.084343, -0.059763, -0.628268, 0.552864, -0.697196, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.129651, 0.143541, 0.15473, 0.109771, 0.141445, 0.37597, 0.37597]"
CCOC(=O)Sc1cccc2c1CC(C(=O)[O-])C2,"[-0.369416, 0.130438, -0.267326, 0.576029, -0.573502, -0.147747, 0.025026, -0.139773, -0.099369, -0.140859, 0.072944, 0.036814, -0.185953, -0.095504, 0.719579, -0.868272, -0.813626, -0.175685, 0.120444, 0.120444, 0.120444, 0.07898, 0.07898, 0.113568, 0.113524, 0.118784, 0.088375, 0.088375, 0.084714, 0.094785, 0.094785]"
C=Cc1cccc(C[N@@H+]2CCC[C@H](CNC(=O)CO)C2)c1,"[-0.319614, -0.086127, 0.106201, -0.135653, -0.086177, -0.152138, 0.068337, -0.097491, -0.00839, -0.036017, -0.149332, -0.163837, -0.012694, -0.012207, -0.394527, 0.560188, -0.699268, -0.015543, -0.594083, -0.070586, -0.199107, 0.138601, 0.138601, 0.107396, 0.109089, 0.11233, 0.121757, 0.132184, 0.132184, 0.325998, 0.108963, 0.108963, 0.097392, 0.097392, 0.089404, 0.089404, 0.082668, 0.078558, 0.078558, 0.339431, 0.103889, 0.103889, 0.415243, 0.124271, 0.124271, 0.137627]"
O=C(OCC1=CC[N@@+]2(O)[C@H]1[C@H](O)CC2)[C@](O)([C@@H](O)C)C,"[-0.572381, 0.560258, -0.2517, 0.036236, 0.03996, -0.183497, -0.088574, 0.305079, -0.447203, -0.039344, 0.236631, -0.636644, -0.226032, -0.107695, 0.188942, -0.594303, 0.217679, -0.633469, -0.392014, -0.408931, 0.097834, 0.112249, 0.14998, 0.152112, 0.156249, 0.471808, 0.160847, 0.081536, 0.415571, 0.113949, 0.114724, 0.145378, 0.156301, 0.449084, 0.038608, 0.416645, 0.121027, 0.123013, 0.119767, 0.136152, 0.133017, 0.131154]"
FC(F)(F)Oc1ccc(NC=C2C(=O)NN=C2COC)cc1,"[-0.258783, 0.971017, -0.258213, -0.258149, -0.392896, 0.276139, -0.220442, -0.155365, 0.189544, -0.246589, 0.157232, -0.27514, 0.515548, -0.694272, -0.267379, -0.373514, 0.15118, 0.012875, -0.301523, -0.127888, -0.173342, -0.174214, 0.149506, 0.154472, 0.325291, 0.1436, 0.369942, 0.086581, 0.094564, 0.078804, 0.106307, 0.08982, 0.154779, 0.150513]"
CC1(C)CC2C1(O)CCC1(C)C(O)C=CC21CO,"[-0.37769, 0.152553, -0.37769, -0.225929, -0.088891, 0.286918, -0.651283, -0.205012, -0.169064, 0.080634, -0.377427, 0.205147, -0.636086, -0.212685, -0.131725, 0.035784, 0.074471, -0.605671, 0.107701, 0.107701, 0.107701, 0.107701, 0.107701, 0.107701, 0.088382, 0.088382, 0.074692, 0.419904, 0.086732, 0.086732, 0.079868, 0.079868, 0.11025, 0.11025, 0.11025, 0.055741, 0.420394, 0.122741, 0.117169, 0.060993, 0.060993, 0.404101]"
CC1=[N+](Cc2cccnc2)C(C)C(C2N=c3ccccc3=N2)C1,"[-0.453046, 0.417137, -0.014849, -0.102144, 0.033108, -0.08913, -0.128666, 0.104358, -0.415629, 0.052511, 0.138234, -0.400298, -0.047858, 0.215096, -0.448282, 0.22154, -0.162806, -0.047302, -0.047302, -0.162806, 0.22154, -0.448282, -0.276161, 0.175984, 0.175984, 0.175984, 0.146709, 0.146709, 0.126902, 0.133622, 0.095189, 0.106259, 0.099396, 0.132569, 0.132569, 0.132569, 0.100184, 0.126614, 0.133845, 0.126554, 0.126554, 0.133845, 0.156499, 0.156499]"
CN(CC1CC1)c1ccc2ccc(C(=O)N3CCC([NH+](C)C)C3)cn12,"[-0.218088, -0.210731, -0.037749, -0.026195, -0.240702, -0.240702, 0.16766, -0.251952, -0.288651, 0.130447, -0.148712, -0.144804, -0.104379, 0.518584, -0.686671, -0.123051, -0.012106, -0.201298, 0.100252, 0.042246, -0.247315, -0.247315, -0.085545, -0.030175, -0.001907, 0.101396, 0.101396, 0.101396, 0.071739, 0.071739, 0.083052, 0.110172, 0.110172, 0.110172, 0.110172, 0.147193, 0.142203, 0.137032, 0.127009, 0.081403, 0.081403, 0.113817, 0.113817, 0.117282, 0.335007, 0.147314, 0.147314, 0.147314, 0.147314, 0.147314, 0.147314, 0.104544, 0.104544, 0.128316]"
Cc1cc(C(F)(F)F)cc(=O)n1C(C)C(=O)NC1CCCCC1,"[-0.415779, 0.300262, -0.275208, -0.026859, 0.763248, -0.24854, -0.24854, -0.24854, -0.278928, 0.52292, -0.682197, -0.119169, 0.040201, -0.378441, 0.523424, -0.660187, -0.420062, 0.175756, -0.186201, -0.119105, -0.126921, -0.119105, -0.186201, 0.149241, 0.149241, 0.149241, 0.153875, 0.166213, 0.119448, 0.131455, 0.131455, 0.131455, 0.34175, 0.052853, 0.08234, 0.08234, 0.068848, 0.068848, 0.066595, 0.066595, 0.068848, 0.068848, 0.08234, 0.08234]"
CC(C)(NC(=O)c1cccs1)c1n[nH]c(C2CCOC2)n1,"[-0.410417, 0.306544, -0.410417, -0.422379, 0.599883, -0.710841, -0.124159, -0.132497, -0.113135, -0.18335, 0.101722, 0.267751, -0.379964, -0.158098, 0.329788, -0.070914, -0.17885, 0.075214, -0.366861, 0.052756, -0.538621, 0.12559, 0.12559, 0.12559, 0.12559, 0.12559, 0.12559, 0.318715, 0.148703, 0.136999, 0.172089, 0.376757, 0.106946, 0.098028, 0.098028, 0.062541, 0.062541, 0.065981, 0.065981]"
COC(=O)c1nc2ccccc2nc1SCC(=O)[O-],"[-0.129832, -0.24218, 0.574904, -0.557182, 0.061056, -0.332729, 0.1747, -0.154196, -0.076016, -0.061949, -0.166522, 0.183683, -0.349194, 0.16045, -0.057062, -0.294297, 0.758301, -0.820715, -0.819102, 0.120709, 0.120709, 0.120709, 0.129851, 0.123633, 0.123633, 0.133316, 0.13766, 0.13766]"
CCc1nc(N2CC(C)OC(C)C2)c2oc3ccccc3c2n1,"[-0.305801, -0.177782, 0.441894, -0.533733, 0.299056, -0.102217, -0.102357, 0.235957, -0.401376, -0.394048, 0.235957, -0.401376, -0.102357, 0.016438, -0.182249, 0.221129, -0.202706, -0.065233, -0.126026, -0.088831, -0.085435, 0.1699, -0.55415, 0.104805, 0.104805, 0.104805, 0.094375, 0.094375, 0.097565, 0.097565, 0.040259, 0.123429, 0.123429, 0.123429, 0.040259, 0.123429, 0.123429, 0.123429, 0.097565, 0.097565, 0.146587, 0.111948, 0.114761, 0.117532]"
Fc1ccc(C(O[C@H]2[C@@H]3[N@@H+](C)[C@H](C2)CCC3)c2ccc(F)cc2)cc1,"[-0.174145, 0.291094, -0.233209, -0.095469, 0.025919, 0.114326, -0.304508, 0.15963, 0.057211, -0.019219, -0.235073, 0.136511, -0.260734, -0.18925, -0.121571, -0.175589, 0.007975, -0.096256, -0.229254, 0.291564, -0.174321, -0.229046, -0.112359, -0.111421, -0.234511, 0.147114, 0.116923, 0.068647, 0.058945, 0.101488, 0.344683, 0.142038, 0.143022, 0.140791, 0.088372, 0.124194, 0.106953, 0.105723, 0.084127, 0.083934, 0.071715, 0.08937, 0.102858, 0.112955, 0.146897, 0.14695, 0.12059, 0.116444, 0.146972]"
Cn1cc(C(O)Cn2cc(N)cn2)c2ccccc12,"[-0.218084, 0.016823, -0.101776, -0.144866, 0.244455, -0.637989, -0.145, 0.214412, -0.227831, 0.192283, -0.73384, -0.142707, -0.458204, -0.027827, -0.140816, -0.135249, -0.116363, -0.19259, 0.102424, 0.131566, 0.112377, 0.112029, 0.149524, 0.06533, 0.42486, 0.105234, 0.114068, 0.156958, 0.345856, 0.356622, 0.142794, 0.10985, 0.101544, 0.105047, 0.119087]"
Cc1oc(N)c(C#N)c1-c1ccc2c(c1)NC(=O)C(C)O2,"[-0.396124, 0.210894, -0.245593, 0.464234, -0.66809, -0.279009, 0.38805, -0.64766, -0.106841, 0.086065, -0.141351, -0.192769, 0.159665, 0.127681, -0.221014, -0.391594, 0.543736, -0.65288, 0.123133, -0.385254, -0.270082, 0.136095, 0.136095, 0.136095, 0.407906, 0.407906, 0.115061, 0.139778, 0.14341, 0.394087, 0.092264, 0.128702, 0.128702, 0.128702]"
NS(=O)(=O)CCCS(=O)(=O)c1nccn1-c1cccc(F)c1,"[-0.857664, 1.342752, -0.695255, -0.695255, -0.337644, -0.057098, -0.310327, 1.123656, -0.641269, -0.641269, 0.062412, -0.428383, -0.017564, -0.079194, 0.017372, 0.182382, -0.194113, -0.038019, -0.230532, 0.321176, -0.162266, -0.307083, 0.413731, 0.413731, 0.182066, 0.182066, 0.093824, 0.093824, 0.178726, 0.178726, 0.13963, 0.171926, 0.142413, 0.12287, 0.153691, 0.175961]"
Cc1cccc(N2C(=O)OC3(CCCCC3)C2(C)O)n1,"[-0.408292, 0.341402, -0.218438, -0.010531, -0.236858, 0.379492, -0.361538, 0.727361, -0.686176, -0.363651, 0.224816, -0.201317, -0.114823, -0.123484, -0.114823, -0.201317, 0.424905, -0.467304, -0.616293, -0.489281, 0.131565, 0.131565, 0.131565, 0.133613, 0.123203, 0.152125, 0.09855, 0.09855, 0.073039, 0.073039, 0.067011, 0.067011, 0.073039, 0.073039, 0.09855, 0.09855, 0.150523, 0.150523, 0.150523, 0.440565]"
C#CCn1c(=NC(=O)c2cnccn2)sc2cc(F)cc(F)c12,"[-0.369264, -0.012865, 0.001718, -0.084459, 0.31058, -0.497044, 0.582058, -0.604266, 0.063995, 0.066066, -0.323244, 0.084337, 0.074556, -0.324572, 0.031577, 0.033, -0.280319, 0.330544, -0.157413, -0.359338, 0.259887, -0.132107, -0.00804, 0.2817, 0.13971, 0.13971, 0.130325, 0.122083, 0.122909, 0.182778, 0.195396]"
O=c1cc(O)oc2cc(-c3ccccc3)n(-c3ccccc3)c(=O)c12,"[-0.650861, 0.521624, -0.511512, 0.549971, -0.512198, -0.202872, 0.34258, -0.34977, 0.243366, 0.011929, -0.123917, -0.085545, -0.094524, -0.085545, -0.123917, -0.168295, 0.165383, -0.167437, -0.077177, -0.091211, -0.077177, -0.167437, 0.547808, -0.639635, -0.32303, 0.206091, 0.49539, 0.180912, 0.120713, 0.110106, 0.111017, 0.110106, 0.120713, 0.139031, 0.114022, 0.108246, 0.114022, 0.139031]"
CC(C)NC(=O)c1nn(-c2ccccc2)nc1CO,"[-0.39347, 0.267784, -0.39347, -0.39704, 0.530713, -0.600627, -0.029121, -0.283421, 0.278386, 0.120589, -0.15776, -0.076487, -0.098598, -0.076487, -0.15776, -0.343139, 0.124388, 0.085839, -0.62566, 0.117705, 0.117705, 0.117705, 0.051254, 0.117705, 0.117705, 0.117705, 0.343275, 0.122858, 0.120208, 0.113347, 0.120208, 0.122858, 0.083489, 0.083489, 0.358126]"
FC(F)(F)[C@@]1(NC(=O)c2c(OC)cccc2)C(=O)NC(C)=C1C#N,"[-0.232323, 0.716441, -0.232323, -0.232323, -0.013558, -0.437328, 0.573158, -0.578895, -0.179254, 0.258487, -0.204191, -0.127313, -0.241456, -0.044286, -0.136642, -0.075612, 0.54879, -0.506629, -0.390132, 0.366218, -0.42076, -0.237665, 0.382698, -0.598197, 0.331236, 0.108168, 0.108168, 0.108168, 0.137666, 0.116922, 0.114571, 0.115982, 0.406297, 0.165305, 0.165305, 0.165305]"
CC(C)C1CC([NH3+])CC(C(C)C)N1C(=O)OC(C)(C)C,"[-0.362408, 0.061179, -0.362408, 0.115385, -0.245253, 0.216488, -0.47478, -0.245253, 0.115385, 0.061179, -0.362408, -0.362408, -0.272985, 0.685155, -0.660312, -0.345179, 0.452257, -0.430468, -0.430468, -0.430468, 0.105038, 0.105038, 0.105038, 0.053349, 0.105038, 0.105038, 0.105038, 0.041459, 0.107634, 0.107634, 0.081718, 0.397871, 0.397871, 0.397871, 0.107634, 0.107634, 0.041459, 0.053349, 0.105038, 0.105038, 0.105038, 0.105038, 0.105038, 0.105038, 0.124648, 0.124648, 0.124648, 0.124648, 0.124648, 0.124648, 0.124648, 0.124648, 0.124648]"
Cc1nc(-n2nc(C)c(C(=O)[O-])n2)c(Cl)cc1Cl,"[-0.408772, 0.291511, -0.432772, 0.226283, 0.24487, -0.403538, 0.258509, -0.379772, -0.039553, 0.689075, -0.820507, -0.769325, -0.280185, 0.064721, -0.07982, -0.150658, 0.059526, -0.083311, 0.139546, 0.139546, 0.139546, 0.138053, 0.138053, 0.138053, 0.180922]"
CCC(C)Oc1cccc(-c2cc(N)c(=O)n(C)n2)c1,"[-0.31956, -0.142872, 0.249645, -0.406521, -0.317276, 0.281093, -0.243664, -0.05974, -0.179386, 0.060565, 0.198125, -0.309611, 0.218947, -0.605363, 0.375672, -0.680052, 0.137014, -0.247712, -0.404193, -0.264495, 0.101595, 0.101595, 0.101595, 0.080476, 0.080476, 0.04479, 0.121884, 0.121884, 0.121884, 0.132988, 0.112109, 0.111526, 0.159886, 0.373428, 0.373428, 0.129468, 0.129468, 0.129468, 0.131438]"
S=C(NCc1ccccc1)[C@H](NC(=S)C)c1occc1,"[-0.603344, 0.29397, -0.234033, -0.021855, 0.068427, -0.147487, -0.094005, -0.105756, -0.094005, -0.147487, 0.025103, -0.277264, 0.430433, -0.682029, -0.424592, 0.16736, -0.187204, 0.014392, -0.198461, -0.242945, 0.34908, 0.092181, 0.092181, 0.114612, 0.109001, 0.108929, 0.109001, 0.114612, 0.123119, 0.338132, 0.15365, 0.15365, 0.15365, 0.136203, 0.149439, 0.163345]"
COc1cccc2c1NC(c1ccccn1)NC2=O,"[-0.135869, -0.205078, 0.156662, -0.206735, -0.109762, -0.116232, -0.161538, 0.137154, -0.440477, 0.244607, 0.193472, -0.161175, -0.029815, -0.141809, 0.112231, -0.438478, -0.457946, 0.584728, -0.711334, 0.106933, 0.106933, 0.106933, 0.132298, 0.11426, 0.109756, 0.328042, 0.03179, 0.131094, 0.126559, 0.129205, 0.092776, 0.370813]"
Cc1cc(-c2cccc3c2CNC3=O)cc(C)c1N,"[-0.356612, 0.049973, -0.220535, 0.034894, 0.034442, -0.121295, -0.097519, -0.100864, -0.107451, 0.021782, -0.024845, -0.396237, 0.555546, -0.723285, -0.220535, 0.049973, -0.356612, 0.158445, -0.693891, 0.117285, 0.117285, 0.117285, 0.1123, 0.112052, 0.114501, 0.115939, 0.100228, 0.100228, 0.3751, 0.1123, 0.117285, 0.117285, 0.117285, 0.334132, 0.334132]"
SC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=O)C)cc2)N(CCC)C1=O,"[-0.269594, -0.139017, 0.052283, -0.420041, 0.545862, -0.645477, 0.008603, -0.209803, 0.097609, -0.136926, -0.179157, 0.216835, -0.446619, 0.676193, -0.744443, -0.488977, -0.179157, -0.136926, -0.154081, -0.02348, -0.105356, -0.323477, 0.47604, -0.637414, 0.181854, 0.124842, 0.124842, 0.104096, 0.3448, 0.105719, 0.101952, 0.101952, 0.114181, 0.128933, 0.375691, 0.158553, 0.158553, 0.158553, 0.128933, 0.114181, 0.084735, 0.084735, 0.078479, 0.078479, 0.104153, 0.104153, 0.104153]"
S(=O)(=O)(NNC(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1,"[1.184652, -0.647848, -0.647848, -0.420194, -0.340791, 0.677204, -0.65775, -0.454102, 0.228321, -0.17306, -0.222111, 0.274084, -0.174927, -0.222111, -0.17306, -0.163782, -0.045826, -0.220039, 0.296877, -0.218765, -0.137962, -0.220039, -0.045826, 0.339812, 0.349889, 0.366774, 0.134676, 0.147816, 0.147816, 0.134676, 0.130998, 0.151467, 0.112838, 0.112838, 0.112838, 0.151467, 0.130998]"
O=C(OC)/C(C#N)=C(\Nc1ccccc1)NCC[NH3+],"[-0.685111, 0.606, -0.261496, -0.121326, -0.440902, 0.388836, -0.678312, 0.455846, -0.363898, 0.217216, -0.180896, -0.077074, -0.107461, -0.084422, -0.172894, -0.32557, -0.030968, 0.012421, -0.449907, 0.101211, 0.10474, 0.116582, 0.347464, 0.125825, 0.110156, 0.109118, 0.11116, 0.13726, 0.365962, 0.125314, 0.116255, 0.107322, 0.107856, 0.402444, 0.407667, 0.403578]"
CN(C)S(=O)(=O)n1c2ccc(F)cc2c2nc3ccccc3nc12,"[-0.221352, -0.205615, -0.221352, 1.218563, -0.563944, -0.563944, -0.307322, 0.154329, -0.147424, -0.195169, 0.283728, -0.167414, -0.223023, -0.028916, 0.142093, -0.369675, 0.157882, -0.159137, -0.083979, -0.077519, -0.165954, 0.175863, -0.406432, 0.294964, 0.123802, 0.123802, 0.123802, 0.123802, 0.123802, 0.123802, 0.133112, 0.160409, 0.161962, 0.122562, 0.11615, 0.11615, 0.127592]"
Cc1cccc(N(C)C(=O)c2cnc3c(cnn3C(C)C3CC3)c2)n1,"[-0.408589, 0.335029, -0.219886, -0.015103, -0.230403, 0.33738, -0.135306, -0.219437, 0.507088, -0.635575, -0.119811, 0.113774, -0.427954, 0.247091, -0.054398, -0.036095, -0.303801, 0.051537, 0.148827, -0.386121, -0.064204, -0.229834, -0.237966, -0.057742, -0.478576, 0.133099, 0.133148, 0.124655, 0.132683, 0.119134, 0.144341, 0.110617, 0.110788, 0.122523, 0.105972, 0.147324, 0.065961, 0.128394, 0.118653, 0.126036, 0.090677, 0.114746, 0.113718, 0.10784, 0.113525, 0.15624]"
O=c1c2c(oc(-c3c(O)cccc3O)c1O)cc(O)cc2O,"[-0.553719, 0.360404, -0.297791, 0.302433, -0.186658, 0.181994, -0.248131, 0.334465, -0.538635, -0.301922, -0.025356, -0.305664, 0.333716, -0.536166, 0.056704, -0.499203, -0.401921, 0.408539, -0.536149, -0.414376, 0.385075, -0.520621, 0.465853, 0.14019, 0.113923, 0.141536, 0.464323, 0.438853, 0.170437, 0.472647, 0.179109, 0.416108]"
CN1c2ccsc2CC1C(=O)NCCC1=c2ccccc2=NC1,"[-0.221043, -0.183231, 0.104363, -0.197871, -0.198273, 0.046596, -0.099485, -0.156406, -0.0033, 0.530963, -0.665533, -0.40642, 0.046814, -0.20176, 0.116719, -0.063344, -0.10196, -0.115061, -0.045956, -0.190489, 0.262363, -0.578585, -0.07093, 0.103912, 0.103912, 0.103912, 0.143224, 0.159934, 0.103301, 0.103301, 0.088125, 0.365333, 0.077573, 0.077573, 0.108341, 0.108341, 0.11425, 0.115791, 0.118607, 0.123254, 0.136576, 0.136576]"
N#CC1CC(Br)(CS(=O)(=O)c2ccccc2)C1,"[-0.559279, 0.355195, 0.007053, -0.231172, 0.246348, -0.186577, -0.407405, 1.147965, -0.676026, -0.676026, -0.123399, -0.075636, -0.084224, -0.053756, -0.084224, -0.075636, -0.231172, 0.14209, 0.131479, 0.131479, 0.206424, 0.206424, 0.124701, 0.127772, 0.12217, 0.127772, 0.124701, 0.131479, 0.131479]"
COC(=O)C(c1ccc2c(c1)OCCCO2)C1CC1,"[-0.132023, -0.233022, 0.629559, -0.629776, -0.181377, 0.088099, -0.158908, -0.183465, 0.13674, 0.149796, -0.252815, -0.28651, 0.076672, -0.210546, 0.077031, -0.290145, -0.015532, -0.242185, -0.242185, 0.114112, 0.114112, 0.114112, 0.135781, 0.117013, 0.133821, 0.141782, 0.073947, 0.073947, 0.096889, 0.096889, 0.073947, 0.073947, 0.082492, 0.11445, 0.11445, 0.11445, 0.11445]"
P(=O)(OC)(OC)/C(C(=O)OC)=C/c1occc1,"[1.215699, -0.79095, -0.395312, -0.094054, -0.395312, -0.094054, -0.391005, 0.629528, -0.540224, -0.252592, -0.122532, -0.06273, 0.182789, -0.137994, 0.064115, -0.200154, -0.19164, 0.1077, 0.1077, 0.1077, 0.1077, 0.1077, 0.1077, 0.111404, 0.111404, 0.111404, 0.151401, 0.128607, 0.154724, 0.161283]"
CNC(=O)Cc1sc2ccc(Cl)cc2c1C,"[-0.171465, -0.354563, 0.597805, -0.731517, -0.289338, 0.00911, -0.037651, 0.00486, -0.109247, -0.165681, 0.149916, -0.154341, -0.199991, 0.026756, 0.037387, -0.350621, 0.107044, 0.107044, 0.107044, 0.348306, 0.145254, 0.145254, 0.133263, 0.134893, 0.137845, 0.124211, 0.124211, 0.124211]"
Cc1c(Cl)ccc2cc(CC#N)c(N(C)C)nc12,"[-0.359708, 0.034104, 0.097978, -0.127299, -0.166349, -0.118081, 0.017483, -0.131423, -0.003644, -0.219821, 0.399392, -0.563687, 0.288132, -0.166677, -0.220706, -0.222725, -0.421682, 0.164234, 0.120106, 0.120106, 0.120106, 0.133559, 0.125669, 0.143058, 0.166936, 0.166936, 0.104, 0.104, 0.104, 0.104, 0.104, 0.104]"
CCc1ccc(S(=O)(=O)NC(CC)C[NH3+])cc1,"[-0.318516, -0.127896, 0.148261, -0.144773, -0.0674, -0.134071, 1.201015, -0.649322, -0.649322, -0.596952, 0.159952, -0.130021, -0.32319, -0.017047, -0.420263, -0.0674, -0.144773, 0.105514, 0.105514, 0.105514, 0.087573, 0.087573, 0.12838, 0.131869, 0.355966, 0.075026, 0.090227, 0.090227, 0.104614, 0.104614, 0.104614, 0.103707, 0.103707, 0.378942, 0.378942, 0.378942, 0.131869, 0.12838]"
FC(=C1CCCCC1)C[NH2+]Cc1ccc(OC)cc1,"[-0.163698, 0.126588, -0.011117, -0.146571, -0.120085, -0.117798, -0.110448, -0.159037, -0.110208, -0.172734, -0.047868, 0.022765, -0.116597, -0.222833, 0.269597, -0.247095, -0.129671, -0.236489, -0.111064, 0.082628, 0.082411, 0.069952, 0.073749, 0.063191, 0.064121, 0.063797, 0.06875, 0.092285, 0.085552, 0.141305, 0.147199, 0.347377, 0.349998, 0.118758, 0.123629, 0.123381, 0.131782, 0.104047, 0.113965, 0.103455, 0.12914, 0.123891]"
CCC(c1c(O)oc(C)cc1=O)c1c(O)oc(C)cc1=O,"[-0.317993, -0.119454, 0.081521, -0.290225, 0.483233, -0.497007, -0.237212, 0.385842, -0.428651, -0.415446, 0.477519, -0.654149, -0.290225, 0.483233, -0.497007, -0.237212, 0.385842, -0.428651, -0.415446, 0.477519, -0.654149, 0.097745, 0.097745, 0.097745, 0.071, 0.071, 0.064008, 0.484708, 0.149862, 0.149862, 0.149862, 0.170143, 0.484708, 0.149862, 0.149862, 0.149862, 0.170143]"
CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c12,"[-0.324772, -0.098775, -0.031909, -0.082528, 0.278203, 0.001399, -0.120293, -0.090915, -0.087429, -0.090915, -0.120293, -0.503916, -0.102346, 0.499704, -0.62988, -0.18067, -0.206529, 0.666595, -0.670645, -0.415608, 0.270575, 0.105582, 0.105582, 0.105582, 0.078733, 0.078733, 0.105552, 0.105552, 0.121581, 0.114961, 0.110628, 0.114961, 0.121581, 0.126111, 0.126111, 0.126111, 0.393586]"
S=c1n(N)c(Cc2nc(NC(=O)c3ccccc3)sc2)n[nH]1,"[-0.740982, 0.315942, 0.081966, -0.556549, 0.287788, -0.258171, 0.247239, -0.485604, 0.347707, -0.415726, 0.589015, -0.619696, -0.06603, -0.107701, -0.091754, -0.081259, -0.091754, -0.107701, 0.050963, -0.300927, -0.367096, -0.136916, 0.339658, 0.339658, 0.142627, 0.142627, 0.369578, 0.12411, 0.114459, 0.113597, 0.114459, 0.12411, 0.187558, 0.394801]"
Clc1cc(COc2c(C)c(C3(O)CC[NH2+]CC3)ccc2)ccc1,"[-0.15183, 0.16236, -0.216042, 0.095398, 0.02349, -0.233369, 0.198752, 0.023081, -0.358357, -0.040068, 0.323576, -0.608619, -0.244003, 0.015448, -0.192833, 0.016985, -0.266502, -0.182611, -0.07654, -0.249466, -0.162103, -0.067288, -0.17822, 0.122601, 0.086654, 0.087082, 0.121028, 0.111369, 0.107486, 0.437994, 0.11063, 0.115187, 0.097034, 0.102439, 0.372773, 0.36378, 0.101593, 0.092024, 0.111214, 0.116643, 0.107519, 0.107018, 0.127311, 0.117688, 0.116744, 0.13495]"
C[NH+](C)C(CC#N)COc1ccccc1C(C)(C)C,"[-0.261454, 0.051757, -0.261454, 0.075398, -0.256158, 0.387898, -0.532395, -0.027482, -0.207166, 0.212876, -0.242509, -0.082304, -0.1424, -0.133572, -0.053088, 0.252057, -0.386035, -0.386035, -0.386035, 0.157037, 0.157037, 0.157037, 0.328844, 0.157037, 0.157037, 0.157037, 0.103412, 0.18201, 0.18201, 0.112933, 0.112933, 0.124447, 0.109184, 0.105085, 0.108194, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425, 0.107425]"
CCC(C)C1[NH2+]C2(CCN(C(=O)c3cccc(F)c3)CC2)N(C)C1=O,"[-0.32095, -0.107997, 0.028564, -0.375675, -0.00044, -0.282237, 0.344141, -0.276353, -0.012745, -0.135435, 0.500278, -0.683049, -0.004846, -0.153287, -0.047712, -0.231393, 0.309907, -0.166354, -0.263436, -0.012745, -0.276353, -0.191135, -0.206494, 0.490564, -0.601423, 0.101595, 0.101595, 0.101595, 0.072648, 0.072648, 0.07157, 0.12276, 0.12276, 0.12276, 0.154716, 0.36049, 0.36049, 0.145654, 0.145654, 0.094215, 0.094215, 0.126711, 0.120908, 0.148895, 0.168891, 0.094215, 0.094215, 0.145654, 0.145654, 0.1287, 0.1287, 0.1287]"
O=C1CC(c2ccc(F)cc2)=NN1c1ccccc1,"[-0.595329, 0.556213, -0.378389, 0.219233, -0.007527, -0.083335, -0.23346, 0.312276, -0.166522, -0.23346, -0.083335, -0.301941, -0.028464, 0.174541, -0.191771, -0.080511, -0.122433, -0.080511, -0.191771, 0.195045, 0.195045, 0.125553, 0.155005, 0.155005, 0.125553, 0.116621, 0.112354, 0.107341, 0.112354, 0.116621]"
C#CCN1C(=O)C2(C(C(=O)OC)=C1C)c1ccccc1-c1oc(N)nc12,"[-0.369619, -0.012127, 0.009844, -0.16608, 0.516555, -0.563096, -0.026658, -0.284133, 0.613214, -0.613764, -0.24685, -0.130606, 0.294371, -0.41244, 0.011195, -0.126892, -0.113026, -0.085993, -0.145901, 0.003938, 0.074166, -0.228508, 0.622848, -0.705995, -0.618784, 0.091627, 0.280739, 0.137541, 0.137541, 0.1101, 0.1101, 0.1101, 0.152027, 0.152027, 0.152027, 0.119251, 0.106633, 0.106832, 0.123129, 0.407332, 0.407332]"
CC(C)(C)OC(=O)NC(C)(C(=O)[O-])C(F)(F)F,"[-0.433219, 0.459855, -0.433219, -0.433219, -0.391127, 0.757569, -0.639069, -0.497532, 0.02793, -0.380697, 0.669945, -0.772767, -0.760013, 0.723339, -0.248994, -0.248994, -0.248994, 0.124684, 0.124684, 0.124684, 0.124684, 0.124684, 0.124684, 0.124684, 0.124684, 0.124684, 0.334086, 0.130987, 0.130987, 0.130987]"
O=S(=O)(CC=Cc1ccc(F)cc1)c1ccccc1,"[-0.677688, 1.142095, -0.677688, -0.322124, -0.076089, -0.133459, 0.072853, -0.107122, -0.233334, 0.298749, -0.172681, -0.233334, -0.107122, -0.12637, -0.081189, -0.086553, -0.061644, -0.086553, -0.081189, 0.175731, 0.175731, 0.107981, 0.122801, 0.118408, 0.149138, 0.149138, 0.118408, 0.129975, 0.125696, 0.121763, 0.125696, 0.129975]"
Cc1csc2c1NC(=O)CN=C2c1ccccc1,"[-0.35717, 0.076091, -0.227346, 0.083224, -0.182968, 0.15732, -0.37933, 0.604076, -0.666393, -0.119411, -0.430132, 0.245293, 0.011909, -0.133986, -0.08954, -0.09749, -0.08954, -0.133986, 0.129074, 0.129074, 0.129074, 0.180351, 0.361889, 0.115035, 0.115035, 0.118954, 0.111033, 0.109874, 0.111033, 0.118954]"
Cc1c(-c2ccccc2)nn(C)c1NC(=O)N1CCOC(C(N)=O)C1,"[-0.32582, -0.073341, 0.090576, 0.05283, -0.136036, -0.096864, -0.106424, -0.096864, -0.136036, -0.474857, 0.16366, -0.243429, 0.1858, -0.455006, 0.646562, -0.672431, -0.229853, -0.073295, 0.044427, -0.308868, 0.038094, 0.611033, -0.673246, -0.71718, -0.072776, 0.117948, 0.117948, 0.117948, 0.109839, 0.109964, 0.107401, 0.109964, 0.109839, 0.127017, 0.127017, 0.127017, 0.345659, 0.104776, 0.104776, 0.07971, 0.07971, 0.094004, 0.389672, 0.389672, 0.094732, 0.094732]"
O=C(OC)C[C@H]1[C@@H](Cc2ccccc2)C[C@@H]2[N@@H+](C)[C@H]1C[C@@H]2C,"[-0.589355, 0.658074, -0.270995, -0.128186, -0.328593, -0.039794, 0.023116, -0.223591, 0.110613, -0.154388, -0.095129, -0.117161, -0.096426, -0.16253, -0.21521, 0.093651, -0.026246, -0.236854, 0.084688, -0.224047, 0.039611, -0.358796, 0.106157, 0.120282, 0.108128, 0.147873, 0.149113, 0.086937, 0.063509, 0.096642, 0.087655, 0.110443, 0.105009, 0.105649, 0.105795, 0.109243, 0.100677, 0.095909, 0.092324, 0.334946, 0.144039, 0.139219, 0.145155, 0.087296, 0.103581, 0.113343, 0.061665, 0.116061, 0.121787, 0.099111]"
N#CCn1c(N2CC[NH2+]CC2)nc2cccc(C(=O)[O-])c12,"[-0.496631, 0.352189, -0.081898, -0.104396, 0.401309, -0.244191, -0.060912, -0.025937, -0.193239, -0.025937, -0.060912, -0.581608, 0.168932, -0.16985, -0.10075, -0.130849, -0.120315, 0.701339, -0.798298, -0.806217, 0.058735, 0.162276, 0.162276, 0.105978, 0.105978, 0.117312, 0.117312, 0.373831, 0.373831, 0.117312, 0.117312, 0.105978, 0.105978, 0.127018, 0.10998, 0.117063]"
Clc1ccc([C@@H]2[C@@H](OCc3ccc(OC)cc3)C[NH2+]CC2)cc1,"[-0.158989, 0.151129, -0.162637, -0.127976, 0.073312, -0.083268, 0.14216, -0.331291, 0.028611, 0.033048, -0.120976, -0.239119, 0.260919, -0.25659, -0.129994, -0.220207, -0.114449, -0.077886, -0.194714, -0.002498, -0.191542, -0.120723, -0.159387, 0.137482, 0.123592, 0.080234, 0.074637, 0.07112, 0.055099, 0.113697, 0.12851, 0.102608, 0.113193, 0.102024, 0.129266, 0.107655, 0.115539, 0.115558, 0.372589, 0.38816, 0.103627, 0.107494, 0.105499, 0.10643, 0.116818, 0.132238]"
CC(=O)N1CCc2c(oc(N)c2C(=O)C2CCCCC2)C1,"[-0.48201, 0.60504, -0.695546, -0.171886, -0.031782, -0.169156, -0.034256, 0.100463, -0.236117, 0.483132, -0.639081, -0.341877, 0.448701, -0.631575, -0.084818, -0.140221, -0.122327, -0.123451, -0.124531, -0.141027, -0.074541, 0.15829, 0.15829, 0.15829, 0.093851, 0.093851, 0.097956, 0.097956, 0.386915, 0.386915, 0.074818, 0.07183, 0.07183, 0.068656, 0.068656, 0.066348, 0.066348, 0.068656, 0.068656, 0.07183, 0.07183, 0.102547, 0.102547]"
CC(C)(C)OC(=O)NC12CCC(C(=O)[O-])(CC1)C2,"[-0.429244, 0.455092, -0.429244, -0.429244, -0.349418, 0.764358, -0.73572, -0.518913, 0.299511, -0.205394, -0.152271, 0.013328, 0.691842, -0.849423, -0.832885, -0.152271, -0.205394, -0.271391, 0.124826, 0.124826, 0.124826, 0.124826, 0.124826, 0.124826, 0.124826, 0.124826, 0.124826, 0.352072, 0.087248, 0.087248, 0.079331, 0.079331, 0.079331, 0.079331, 0.087248, 0.087248, 0.097426, 0.097426]"
COC(=O)C1=C(C)C(C(=O)C[NH+](C)Cc2ccco2)=NC1C,"[-0.128966, -0.240571, 0.616088, -0.604902, -0.185111, 0.14361, -0.378277, 0.10474, 0.448029, -0.42145, -0.202984, 0.057008, -0.245605, -0.124784, 0.172777, -0.228101, -0.207467, 0.035816, -0.17513, -0.351917, 0.159256, -0.367649, 0.114452, 0.114452, 0.114452, 0.135347, 0.135347, 0.135347, 0.176518, 0.176518, 0.320436, 0.145895, 0.145895, 0.145895, 0.158135, 0.158135, 0.1677, 0.15189, 0.130835, 0.116378, 0.127321, 0.127321, 0.127321]"
C#Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1,"[-0.308569, -0.061882, 0.208424, -0.248848, -0.001563, -0.074998, -0.170343, 0.105208, -0.418798, 0.294348, -0.295139, 1.176408, -0.572185, -0.580704, -0.128496, -0.070103, -0.084948, -0.050288, -0.088767, -0.064469, 0.276335, 0.169009, 0.136148, 0.12775, 0.0915, 0.125825, 0.129872, 0.123578, 0.129872, 0.125825]"
Cc1noc(C)c1CC(C)NC(=O)Nc1scnc1C(C)(C)C,"[-0.382714, 0.251278, -0.404365, -0.097863, 0.258781, -0.40708, -0.138517, -0.18248, 0.229216, -0.398224, -0.483791, 0.688798, -0.661152, -0.422869, 0.104203, 0.0151, -0.018458, -0.402159, 0.04022, 0.243855, -0.384202, -0.384202, -0.384202, 0.141187, 0.141187, 0.141187, 0.148959, 0.148959, 0.148959, 0.102471, 0.102471, 0.048934, 0.118536, 0.118536, 0.118536, 0.356499, 0.327259, 0.147873, 0.112142, 0.112142, 0.112142, 0.112142, 0.112142, 0.112142, 0.112142, 0.112142, 0.112142]"
COCc1oc2ccccc2c(=O)c1I,"[-0.128644, -0.285604, -0.016514, 0.272769, -0.164206, 0.256503, -0.200634, -0.042547, -0.104937, -0.068257, -0.129827, 0.45135, -0.597393, -0.223555, -0.018129, 0.098101, 0.098101, 0.098101, 0.092804, 0.092804, 0.154045, 0.123919, 0.123412, 0.118336]"
COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F,"[-0.141568, -0.166794, 0.076705, 0.041242, -0.45087, 0.3509, 0.161785, -0.164686, -0.023553, -0.142149, 0.110901, -0.433066, -0.506534, 0.363058, -0.212157, 0.109348, -0.139751, -0.240163, 0.318864, -0.162577, -0.351278, 0.235756, -0.130853, 0.119678, 0.114519, 0.115481, 0.135107, 0.144567, 0.127147, 0.130882, 0.100922, 0.157058, 0.154649, 0.197431]"
Brc1c(C(=O)N)nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.049343, -0.030134, -0.014465, 0.600513, -0.626329, -0.662243, -0.306214, 0.150073, 0.183398, -0.33343, 0.091963, 0.051344, -0.560762, 0.133759, -0.558921, 0.131205, -0.535256, -0.108553, 0.320912, 0.361399, 0.076145, 0.062607, 0.066832, 0.077787, 0.380798, 0.074699, 0.403124, 0.078131, 0.385075, 0.155888]"
Brc1cc(C(=NNC(=S)N(CC)CC)C)ccc1,"[-0.142922, 0.119978, -0.182264, 0.043457, 0.261287, -0.260558, -0.209461, 0.385133, -0.770117, -0.097349, 0.009083, -0.354361, 0.038065, -0.351078, -0.418562, -0.141616, -0.062999, -0.147191, 0.133352, 0.282473, 0.102825, 0.093808, 0.123119, 0.109674, 0.115408, 0.06924, 0.084733, 0.122423, 0.107936, 0.110476, 0.144123, 0.153357, 0.151715, 0.126883, 0.117611, 0.132319]"
COc1cc2c(c(OC)c1OC)=C(N)C(C(=O)[O-])N=2,"[-0.126346, -0.204002, 0.225436, -0.395536, 0.291943, -0.277364, 0.182878, -0.176314, -0.127669, -0.034461, -0.261706, -0.133213, 0.322136, -0.561761, -0.02925, 0.713704, -0.829127, -0.801716, -0.700805, 0.110483, 0.110483, 0.110483, 0.136704, 0.102836, 0.102836, 0.102836, 0.10031, 0.10031, 0.10031, 0.369818, 0.369818, 0.105948]"
Cc1nc2c(C(=O)[O-])cccc2n1-c1ccc(C(=O)N2CCCC2)o1,"[-0.4342, 0.428393, -0.571567, 0.12726, -0.110082, 0.719702, -0.817164, -0.816796, -0.138613, -0.085352, -0.184555, 0.105252, -0.137039, 0.329445, -0.286071, -0.159455, 0.05808, 0.45356, -0.683977, -0.135018, -0.013432, -0.136442, -0.136442, -0.013432, -0.174894, 0.15252, 0.15252, 0.15252, 0.122236, 0.116081, 0.132463, 0.180173, 0.166687, 0.074716, 0.074716, 0.084695, 0.084695, 0.084695, 0.084695, 0.074716, 0.074716]"
C=CCN(c1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(C)(=O)=O,"[-0.340556, -0.044441, -0.006245, -0.351395, 0.18665, -0.159273, -0.104202, -0.042027, 0.502055, -0.704333, -0.147508, -0.024694, -0.142923, -0.160498, 0.063979, -0.360942, -0.047178, -0.09826, -0.170581, 1.28143, -0.567843, -0.652289, -0.66966, 0.141343, 0.141343, 0.105296, 0.089619, 0.089619, 0.133245, 0.128277, 0.076861, 0.076861, 0.084847, 0.084847, 0.075172, 0.075172, 0.05531, 0.106778, 0.106778, 0.106778, 0.080946, 0.080946, 0.128277, 0.133245, 0.219726, 0.219726, 0.219726]"
Fc1nc(I)ccc1OC1CC1,"[-0.147528, 0.36602, -0.457949, 0.208026, -0.108444, -0.154548, -0.132221, 0.117725, -0.235773, 0.160063, -0.265785, -0.265785, 0.153394, 0.156657, 0.08562, 0.130132, 0.130132, 0.130132, 0.130132]"
N#CC(OC(=O)c1ccccc1)c1cnc2ccccc2c1,"[-0.454553, 0.290873, 0.128037, -0.29024, 0.603973, -0.571835, -0.083604, -0.085467, -0.097128, -0.062299, -0.097128, -0.085467, -0.013757, 0.093469, -0.431858, 0.205247, -0.172151, -0.067247, -0.09156, -0.131687, 0.039749, -0.10819, 0.154875, 0.119839, 0.119546, 0.116099, 0.119546, 0.119839, 0.107001, 0.121477, 0.117626, 0.114399, 0.122787, 0.149792]"
Clc1ccc(CCN2C(=S)NCC2=O)cc1,"[-0.158525, 0.14968, -0.161122, -0.127756, 0.103038, -0.200104, 0.005808, -0.188368, 0.4075, -0.663614, -0.311516, -0.141264, 0.557303, -0.56448, -0.127756, -0.161122, 0.132676, 0.119559, 0.096588, 0.096588, 0.089239, 0.089239, 0.386118, 0.160027, 0.160027, 0.119559, 0.132676]"
Cc1ccc(S(=O)(=O)c2nc(C)ccc2C(=O)[O-])cc1,"[-0.387187, 0.194749, -0.152592, -0.069335, -0.12542, 1.08075, -0.658375, -0.654899, 0.048635, -0.372619, 0.341348, -0.416626, -0.174738, -0.032507, -0.084003, 0.692363, -0.808465, -0.787933, -0.073675, -0.149371, 0.128031, 0.128031, 0.128031, 0.1279, 0.126898, 0.137213, 0.137213, 0.137213, 0.149034, 0.135533, 0.126898, 0.1279]"
CN(c1ccccc1)S(=O)(=O)CC(C)(C)CO,"[-0.214252, -0.305852, 0.178674, -0.176275, -0.086689, -0.111428, -0.086689, -0.176275, 1.21366, -0.638228, -0.638228, -0.400427, 0.237325, -0.394938, -0.394938, 0.079769, -0.613997, 0.11941, 0.11941, 0.11941, 0.124812, 0.111796, 0.108986, 0.111796, 0.124812, 0.173165, 0.173165, 0.113792, 0.113792, 0.113792, 0.113792, 0.113792, 0.113792, 0.057043, 0.057043, 0.445191]"
CCC1Oc2ccc(N)cc2N=C1N1CC(C)OC(C)C1,"[-0.316653, -0.144661, 0.108996, -0.288289, 0.136417, -0.192368, -0.23971, 0.285395, -0.741224, -0.304221, 0.13877, -0.536914, 0.293109, -0.132044, -0.115871, 0.220387, -0.39613, -0.380901, 0.220387, -0.39613, -0.115871, 0.104825, 0.104825, 0.104825, 0.087595, 0.087595, 0.089437, 0.133963, 0.122179, 0.349824, 0.349824, 0.132167, 0.101675, 0.101675, 0.040236, 0.123883, 0.123883, 0.123883, 0.040236, 0.123883, 0.123883, 0.123883, 0.101675, 0.101675]"
CCc1cc(N)c2c(c1)C(=O)CC(c1ccco1)O2,"[-0.31685, -0.117277, 0.103532, -0.2357, 0.19778, -0.695783, 0.149585, -0.163435, -0.179857, 0.520896, -0.590611, -0.330503, 0.151821, 0.143704, -0.234451, -0.203421, 0.030697, -0.17467, -0.269032, 0.101031, 0.100222, 0.099841, 0.081154, 0.078809, 0.132158, 0.360656, 0.327545, 0.108164, 0.154421, 0.142747, 0.084934, 0.164384, 0.149294, 0.128216]"
C=CCC(CC=C)[C@]12CC(=O)C[C@H]1CC1(C2)OCCO1,"[-0.36772, -0.016678, -0.168676, -0.019494, -0.168676, -0.016678, -0.36772, 0.11223, -0.33629, 0.584953, -0.605592, -0.313064, 0.010301, -0.293563, 0.497421, -0.31802, -0.388722, 0.050287, 0.050287, -0.388722, 0.136498, 0.136498, 0.086555, 0.088415, 0.088415, 0.055462, 0.088415, 0.088415, 0.086555, 0.136498, 0.136498, 0.140933, 0.140933, 0.136432, 0.136432, 0.065293, 0.109093, 0.109093, 0.108238, 0.108238, 0.070307, 0.070307, 0.070307, 0.070307]"
CCCn1c(=O)c2c(c3ccccc13)OCC(=O)N2,"[-0.324205, -0.096877, -0.02976, -0.141293, 0.457325, -0.651921, -0.068988, 0.173879, -0.083217, -0.104591, -0.116947, -0.066884, -0.19582, 0.163088, -0.17161, -0.085387, 0.584449, -0.668365, -0.354007, 0.104523, 0.104523, 0.104523, 0.075881, 0.075881, 0.092979, 0.092979, 0.117233, 0.115099, 0.115976, 0.13193, 0.136016, 0.136016, 0.377577]"
O=C1C(n2c(-c3ncccn3)noc2=O)CCN1CC(F)(F)F,"[-0.603753, 0.48341, 0.020135, -0.193351, 0.217949, 0.328673, -0.384991, 0.159446, -0.164128, 0.159446, -0.384991, -0.284269, -0.127128, 0.65467, -0.57966, -0.192062, -0.036033, -0.117935, -0.247331, 0.777348, -0.255844, -0.255844, -0.255844, 0.128093, 0.126005, 0.159251, 0.126005, 0.113726, 0.113726, 0.093806, 0.093806, 0.163834, 0.163834]"
CCn1c(C(=O)NCCc2ccccc2)cc2ccoc12,"[-0.353774, 0.036515, -0.044937, -0.055873, 0.514519, -0.668148, -0.395414, 0.047194, -0.202692, 0.107353, -0.165724, -0.097366, -0.117078, -0.098389, -0.163084, -0.247908, -0.069107, -0.22921, -0.004645, -0.193701, 0.243895, 0.107905, 0.117946, 0.112425, 0.084126, 0.088479, 0.335978, 0.064255, 0.070688, 0.093888, 0.098419, 0.11227, 0.105492, 0.103866, 0.105578, 0.111394, 0.153217, 0.158874, 0.132773]"
COc1ccc2oc(C[NH+](C)C)c(NC(C)=O)c2c1,"[-0.128546, -0.249979, 0.253647, -0.221569, -0.164449, 0.17851, -0.199148, 0.112616, -0.130786, 0.093379, -0.249808, -0.249808, 0.058468, -0.413235, 0.682827, -0.490923, -0.717627, -0.052705, -0.248745, 0.105859, 0.105859, 0.105859, 0.13462, 0.150965, 0.161265, 0.161265, 0.331694, 0.146967, 0.146967, 0.146967, 0.146967, 0.146967, 0.146967, 0.368681, 0.161938, 0.161938, 0.161938, 0.144206]"
COc1cccc2c(C(CC(=O)[O-])C(C)C)cn(C)c12,"[-0.134089, -0.207005, 0.188641, -0.285575, -0.118297, -0.179521, -0.034909, -0.064774, 0.009299, -0.31799, 0.748551, -0.861504, -0.839959, 0.100775, -0.361231, -0.361231, -0.121943, 0.059095, -0.22526, -0.017485, 0.103533, 0.103533, 0.103533, 0.123434, 0.106728, 0.104813, 0.05582, 0.104564, 0.104564, 0.039786, 0.101135, 0.101135, 0.101135, 0.101135, 0.101135, 0.101135, 0.129365, 0.112644, 0.112644, 0.112644]"
CN1CC(C)(C)Oc2c1cccc2N1CC[NH2+]CC1,"[-0.22423, -0.140592, -0.131946, 0.371278, -0.427476, -0.427476, -0.293419, 0.075522, 0.07843, -0.227062, -0.105759, -0.237697, 0.077504, -0.195831, -0.055842, -0.02917, -0.19484, -0.02917, -0.055842, 0.106627, 0.106627, 0.106627, 0.091588, 0.091588, 0.127202, 0.127202, 0.127202, 0.127202, 0.127202, 0.127202, 0.116208, 0.1075, 0.120888, 0.088412, 0.088412, 0.111847, 0.111847, 0.380857, 0.380857, 0.111847, 0.111847, 0.088412, 0.088412]"
O=C(N1C(=O)C[C@@H]1Cc1ccccc1)NC1CCCCC1,"[-0.687624, 0.678718, -0.308944, 0.590917, -0.568338, -0.347719, 0.163507, -0.229029, 0.111041, -0.15962, -0.097161, -0.112091, -0.097161, -0.15962, -0.468655, 0.180897, -0.185947, -0.12088, -0.126684, -0.12088, -0.185947, 0.156357, 0.156357, 0.074998, 0.100012, 0.100012, 0.112411, 0.106682, 0.106995, 0.106682, 0.112411, 0.321385, 0.052788, 0.082927, 0.082927, 0.069611, 0.069611, 0.066992, 0.066992, 0.069611, 0.069611, 0.082927, 0.082927]"
Cc1onc(C(N)=O)c1C(=O)Nc1cccc(F)c1,"[-0.428901, 0.323027, -0.062306, -0.245764, 0.066927, 0.613235, -0.660401, -0.667959, -0.263147, 0.59745, -0.605344, -0.406703, 0.281794, -0.22985, -0.041655, -0.2622, 0.317953, -0.170177, -0.343453, 0.163424, 0.163424, 0.163424, 0.393188, 0.393188, 0.345897, 0.123092, 0.117438, 0.147239, 0.177158]"
NC1=Nc2nc3ccccc3n2C(C#Cc2ccccc2)N1,"[-0.681972, 0.654795, -0.74603, 0.498542, -0.686407, 0.167835, -0.17814, -0.122577, -0.119395, -0.186904, 0.104694, -0.207532, 0.34007, -0.191223, -0.089577, 0.119124, -0.129524, -0.096887, -0.089546, -0.096887, -0.129524, -0.483286, 0.405751, 0.405751, 0.125135, 0.107415, 0.108569, 0.127206, 0.112759, 0.118419, 0.115334, 0.111455, 0.115334, 0.118419, 0.378806]"
CC1(C)CNc2cc3c(cc2N1CC(F)(F)F)OCCO3,"[-0.412366, 0.283315, -0.420354, -0.043399, -0.427135, 0.1438, -0.319367, 0.129921, 0.12366, -0.311145, 0.085493, -0.187943, -0.244952, 0.761883, -0.268101, -0.25337, -0.254167, -0.286211, 0.022287, 0.019605, -0.284513, 0.121644, 0.121644, 0.121644, 0.121644, 0.121644, 0.121644, 0.072904, 0.072904, 0.320006, 0.150097, 0.140626, 0.147077, 0.147077, 0.090626, 0.090626, 0.090626, 0.090626]"
FC1C[NH+](Cc2nccs2)CC1OCc1nc2ccccc2o1,"[-0.217262, 0.194035, -0.137384, 0.026303, -0.110412, 0.167969, -0.390159, 0.035447, -0.221713, 0.093037, -0.122155, 0.097109, -0.279046, -0.054356, 0.401963, -0.52434, 0.137584, -0.149932, -0.110561, -0.085233, -0.191095, 0.174653, -0.209186, 0.080729, 0.145722, 0.145722, 0.320197, 0.163837, 0.163837, 0.128477, 0.184487, 0.144171, 0.144171, 0.095161, 0.124335, 0.124335, 0.133134, 0.114774, 0.113342, 0.148306]"
CCN(Cc1ccccc1)C(=O)C1CCC2(CC1)N=C(C)N(C)C2=O,"[-0.35423, 0.021273, -0.162272, -0.063964, 0.076446, -0.141834, -0.095256, -0.1085, -0.094205, -0.151812, 0.504707, -0.672219, -0.103902, -0.129439, -0.172854, 0.160765, -0.17514, -0.122667, -0.593566, 0.437386, -0.433204, -0.15246, -0.200217, 0.475854, -0.60771, 0.113195, 0.113195, 0.113195, 0.078759, 0.078759, 0.09143, 0.09143, 0.107425, 0.105805, 0.106262, 0.105805, 0.107425, 0.090794, 0.080571, 0.080571, 0.097402, 0.097402, 0.097402, 0.097402, 0.080571, 0.080571, 0.157952, 0.157952, 0.157952, 0.123264, 0.123264, 0.123264]"
O=C(Nc1ncccc1F)C1CSc2ccccc21,"[-0.64984, 0.595467, -0.46412, 0.256164, -0.413776, 0.096705, -0.109092, -0.155743, 0.179516, -0.130512, -0.12547, -0.145154, -0.104017, 0.022034, -0.152452, -0.089574, -0.120421, -0.130909, 0.038981, 0.381677, 0.101027, 0.140147, 0.171884, 0.127414, 0.110172, 0.110172, 0.123127, 0.111665, 0.106586, 0.118342]"
CCN(c1ncnc(NCCOC)c1N)c1cccc2ccccc12,"[-0.364802, 0.02628, -0.176923, 0.282082, -0.550103, 0.277677, -0.578575, 0.361806, -0.360566, -0.009034, 0.042554, -0.326198, -0.126383, -0.014479, -0.673344, 0.127946, -0.18708, -0.081676, -0.148528, 0.072675, -0.148528, -0.098882, -0.097779, -0.121707, -0.010192, 0.117551, 0.117551, 0.117551, 0.081791, 0.081791, 0.080532, 0.26433, 0.07387, 0.07387, 0.078601, 0.078601, 0.096102, 0.096102, 0.096102, 0.318683, 0.318683, 0.134, 0.111038, 0.113433, 0.113433, 0.109178, 0.112078, 0.098889]"
O=C(Nc1c(N2CCCCC2)cccc1)c1oc(C=O)cc1,"[-0.651224, 0.54933, -0.378183, 0.134603, 0.09607, -0.230549, -0.016917, -0.147741, -0.113533, -0.147741, -0.016917, -0.168635, -0.094942, -0.089167, -0.177153, 0.117706, -0.165761, 0.099803, 0.304994, -0.508677, -0.144498, -0.192832, 0.345713, 0.060907, 0.060907, 0.076427, 0.076427, 0.065822, 0.065822, 0.076427, 0.076427, 0.060907, 0.060907, 0.121303, 0.110751, 0.110523, 0.115516, 0.089809, 0.182839, 0.184532]"
C[NH+]1CC=NC1C(NC(=O)C1C=CC=N1)c1ccc(Cl)cc1,"[-0.245869, 0.001694, -0.106293, 0.157989, -0.391972, 0.171944, 0.062975, -0.420067, 0.578301, -0.633873, 0.010339, -0.094828, -0.166448, 0.150013, -0.460744, 0.029336, -0.10887, -0.158426, 0.158343, -0.148464, -0.158426, -0.10887, 0.144105, 0.144105, 0.144105, 0.351671, 0.162689, 0.162689, 0.145977, 0.119327, 0.094511, 0.32304, 0.160609, 0.134856, 0.145133, 0.11863, 0.126102, 0.139282, 0.139282, 0.126102]"
O=C(NO)C(C(CO)Cc1n(C)c[n+](CC)c1)CC,"[-0.565375, 0.519635, -0.238935, -0.461338, -0.141623, -0.019723, 0.096971, -0.642116, -0.213466, 0.118352, 0.061635, -0.2445, 0.025898, 0.07331, 0.009265, -0.354101, -0.159832, -0.093896, -0.338446, 0.34394, 0.440217, 0.10386, 0.075678, 0.058112, 0.051093, 0.355719, 0.121277, 0.112136, 0.136993, 0.141886, 0.156014, 0.206465, 0.107521, 0.111094, 0.115938, 0.125184, 0.117001, 0.194621, 0.087146, 0.080798, 0.115393, 0.108283, 0.101916]"
COc1ccc(C(F)(F)F)c(S(N)(=O)=O)n1,"[-0.140189, -0.223565, 0.439225, -0.234474, 0.012228, -0.200735, 0.771064, -0.248951, -0.248951, -0.248951, 0.088756, 1.247962, -0.804749, -0.65601, -0.65601, -0.411669, 0.119958, 0.119958, 0.119958, 0.169175, 0.16523, 0.410369, 0.410369]"
Cc1cccc(C[NH+](C)C(C[NH3+])CC(C)(C)C)c1,"[-0.379486, 0.171429, -0.167761, -0.084002, -0.166108, 0.070572, -0.096724, 0.001553, -0.24649, 0.085159, -0.041809, -0.424904, -0.264795, 0.276547, -0.402323, -0.402323, -0.402323, -0.211863, 0.121223, 0.121223, 0.121223, 0.114703, 0.10892, 0.129275, 0.130417, 0.130417, 0.318272, 0.149064, 0.149064, 0.149064, 0.108392, 0.136026, 0.136026, 0.394624, 0.394624, 0.394624, 0.109261, 0.109261, 0.114878, 0.114878, 0.114878, 0.114878, 0.114878, 0.114878, 0.114878, 0.114878, 0.114878, 0.126036]"
O=S(=O)([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,"[-0.790863, 1.307177, -0.767064, -0.791632, -0.203237, -0.010784, -0.234939, 0.411807, -0.400641, 0.249317, -0.186792, -0.062757, -0.126626, -0.118808, 0.763966, -0.261891, -0.253234, -0.257008, -0.193028, -0.469119, 0.13295, 0.136281, 0.151213, 0.349611, 0.130564, 0.12078, 0.122025, 0.147839, 0.104893]"
Oc1cc2c(cc1)C[C@@H]1[N@@H+](C)CC[C@@]2(CC)[C@@]1(O)C,"[-0.577192, 0.331549, -0.278092, 0.02346, 0.014662, -0.119175, -0.259116, -0.212916, 0.041, 0.013091, -0.2415, -0.033333, -0.201619, 0.016269, -0.120042, -0.32521, 0.303205, -0.605741, -0.456832, 0.462809, 0.126013, 0.113985, 0.140523, 0.104218, 0.116222, 0.099392, 0.340539, 0.14587, 0.143738, 0.143587, 0.106725, 0.118506, 0.098402, 0.115812, 0.077236, 0.084029, 0.105602, 0.106145, 0.108999, 0.426863, 0.131493, 0.133964, 0.13686]"
O=C1N(c2ccc(OC)cc2)C(=O)C(C)(C)c2c1cccc2,"[-0.586629, 0.536685, -0.247681, 0.143078, -0.139548, -0.218128, 0.268045, -0.243673, -0.132009, -0.218128, -0.139548, 0.528844, -0.570212, 0.077592, -0.371924, -0.371924, 0.060345, -0.117177, -0.073427, -0.104887, -0.055113, -0.139849, 0.13925, 0.13639, 0.108479, 0.108479, 0.108479, 0.13639, 0.13925, 0.126238, 0.126238, 0.126238, 0.126238, 0.126238, 0.126238, 0.114774, 0.121496, 0.118521, 0.126325]"
CCCCC(=O)Nc1cccc(NC(=O)c2nccs2)c1,"[-0.325697, -0.073778, -0.102959, -0.27789, 0.628335, -0.689506, -0.426838, 0.265333, -0.230557, -0.062058, -0.224627, 0.273029, -0.395077, 0.534083, -0.598166, 0.011077, -0.376197, 0.053406, -0.196727, 0.151745, -0.312546, 0.097203, 0.097203, 0.097203, 0.064949, 0.064949, 0.070242, 0.070242, 0.13092, 0.13092, 0.353408, 0.119507, 0.116011, 0.123701, 0.339451, 0.135565, 0.197248, 0.166892]"
CNC(=O)c1ccc(-n2c(CCC(=O)[O-])[nH+]c3c(C)c(C)ccc23)o1,"[-0.17022, -0.341135, 0.496989, -0.705125, 0.072449, -0.147447, -0.263097, 0.324865, -0.096586, 0.390088, -0.225616, -0.270255, 0.751093, -0.8057, -0.863339, -0.289368, 0.079189, 0.044225, -0.365635, 0.106906, -0.365724, -0.140697, -0.166446, 0.094492, -0.162475, 0.109011, 0.109011, 0.109011, 0.365991, 0.17359, 0.185921, 0.146112, 0.146112, 0.129, 0.129, 0.39267, 0.133477, 0.133477, 0.133477, 0.122917, 0.122917, 0.122917, 0.12565, 0.128309]"
[O-]C(=O)c1c(C(=O)Nc2[nH]c(C#N)nc2C#N)cccc1,"[-0.796671, 0.678502, -0.796505, -0.050855, -0.085361, 0.575625, -0.549431, -0.409107, 0.341446, -0.327021, 0.293861, 0.261406, -0.416952, -0.424686, 0.006852, 0.316482, -0.475054, -0.101901, -0.091256, -0.074459, -0.108927, 0.351711, 0.400447, 0.124514, 0.118931, 0.118073, 0.120338]"
COc1ccc(F)c(CCC(=O)[O-])c1Br,"[-0.121722, -0.232458, 0.202857, -0.201331, -0.204588, 0.220733, -0.151949, -0.026606, -0.110999, -0.282775, 0.750739, -0.820752, -0.874852, -0.044277, -0.106035, 0.106634, 0.106634, 0.106634, 0.142691, 0.147314, 0.08351, 0.08351, 0.113545, 0.113545]"
CCC(C)NC(=O)c1c(-c2cccs2)cnnc1N,"[-0.320955, -0.131047, 0.217725, -0.388918, -0.416227, 0.558214, -0.653015, -0.199945, 0.095083, -0.03082, -0.161219, -0.109353, -0.191184, 0.079756, -0.035571, -0.224027, -0.375242, 0.433228, -0.632462, 0.102146, 0.102146, 0.102146, 0.079284, 0.079284, 0.053413, 0.113327, 0.113327, 0.113327, 0.310233, 0.144281, 0.132839, 0.169665, 0.12037, 0.375094, 0.375094]"
CCOC1(O)OC(=O)C2C(C)Cc3cc(OC)c(OC)cc3C12,"[-0.37056, 0.132364, -0.371204, 0.657926, -0.655311, -0.413077, 0.654443, -0.601586, -0.189389, 0.092696, -0.374137, -0.18721, 0.078035, -0.281973, 0.155771, -0.246215, -0.126936, 0.133648, -0.246215, -0.126936, -0.246767, 0.033667, -0.16827, 0.113986, 0.113986, 0.113986, 0.073185, 0.073185, 0.464205, 0.135331, 0.058372, 0.111841, 0.111841, 0.111841, 0.096672, 0.096672, 0.129251, 0.102302, 0.102302, 0.102302, 0.102302, 0.102302, 0.102302, 0.135056, 0.114009]"
N#CC1(c2nc3ccccc3[nH]2)CC1c1cccc2c1OCO2,"[-0.513647, 0.327032, -0.007912, 0.331149, -0.570579, 0.14789, -0.167246, -0.112057, -0.103987, -0.188166, 0.152738, -0.327405, -0.240059, -0.033611, -0.016294, -0.167759, -0.1048, -0.209041, 0.163247, 0.103949, -0.245042, 0.219928, -0.278553, 0.125393, 0.105815, 0.107946, 0.134346, 0.373703, 0.14963, 0.14963, 0.140823, 0.118732, 0.112966, 0.143189, 0.089026, 0.089026]"
CC1CCCN(C(=O)c2csc(S(C)(=O)=O)c2)c2ccccc21,"[-0.360011, 0.046061, -0.156721, -0.147464, -0.015975, -0.182791, 0.529374, -0.6588, -0.039382, -0.181398, 0.196402, -0.22387, 1.244806, -0.557384, -0.699969, -0.699969, -0.114429, 0.121557, -0.171748, -0.09988, -0.101646, -0.136365, 0.009494, 0.109074, 0.109074, 0.109074, 0.06087, 0.080672, 0.080672, 0.088456, 0.088456, 0.077964, 0.077964, 0.208316, 0.225046, 0.225046, 0.225046, 0.175651, 0.1314, 0.108948, 0.109541, 0.108832]"
COC(=O)C1(O)CSc2cc(OC)c(OC)cc21,"[-0.131977, -0.231365, 0.547748, -0.569938, 0.221427, -0.625, -0.224835, -0.090547, 0.039773, -0.266381, 0.164022, -0.182904, -0.132251, 0.140901, -0.243718, -0.118249, -0.225166, -0.048667, 0.117656, 0.117656, 0.117656, 0.442885, 0.140898, 0.140898, 0.147174, 0.101407, 0.101407, 0.101407, 0.101407, 0.101407, 0.101407, 0.143862]"
C#CNc1nc(C)cc(-c2c(O)n(C)c3ccccc3c2=O)n1,"[-0.522122, 0.156802, -0.329594, 0.558313, -0.548937, 0.404122, -0.41226, -0.335522, 0.362571, -0.353297, 0.426301, -0.478565, -0.068382, -0.243391, 0.161623, -0.192928, -0.059793, -0.115597, -0.080559, -0.115705, 0.415554, -0.664518, -0.568792, 0.295767, 0.386082, 0.138883, 0.138883, 0.138883, 0.150502, 0.444929, 0.144713, 0.144713, 0.144713, 0.133398, 0.117703, 0.117181, 0.108324]"
Cc1ccc(S(=O)(=O)N(C)c2ncccc2C(=O)[O-])s1,"[-0.370749, 0.140996, -0.196287, -0.053891, -0.242417, 1.163623, -0.627668, -0.627668, -0.290339, -0.208105, 0.311247, -0.382458, 0.099009, -0.156286, -0.05201, -0.16019, 0.716122, -0.796056, -0.806915, 0.089724, 0.140884, 0.140884, 0.140884, 0.15575, 0.15173, 0.120082, 0.120082, 0.120082, 0.098599, 0.129581, 0.131759]"
ClCC(C(=O)NC1C(=O)NCCCC1)(CCl)C,"[-0.193284, -0.0893, 0.061838, 0.538042, -0.643944, -0.416403, 0.055997, 0.540945, -0.689945, -0.407274, 0.024779, -0.158872, -0.122016, -0.174633, -0.078304, -0.209108, -0.375877, 0.131277, 0.134488, 0.316161, 0.088009, 0.365013, 0.069755, 0.088518, 0.084043, 0.079413, 0.078781, 0.074865, 0.092555, 0.090395, 0.118999, 0.127588, 0.132822, 0.131996, 0.132683]"
O=C([O-])c1cccc(C2[NH2+]CCc3ccccc32)c1C(=O)[O-],"[-0.821337, 0.709087, -0.812205, -0.061057, -0.112288, -0.076145, -0.131611, 0.026761, 0.069895, -0.238483, 0.007822, -0.199533, 0.063692, -0.153572, -0.099029, -0.101056, -0.12843, -0.009265, -0.115077, 0.676621, -0.739097, -0.774494, 0.118529, 0.112779, 0.110841, 0.114276, 0.336975, 0.336975, 0.108551, 0.108551, 0.110706, 0.110706, 0.116093, 0.1092, 0.108961, 0.115659]"
[O-]C(=O)C[C@]1(C)[C@@H]2[C@](C)(C(C=O)=CCC2)[C@@H](O)C[C@H]1C,"[-0.852781, 0.751268, -0.834893, -0.342068, 0.152133, -0.381313, -0.061651, 0.073898, -0.387262, -0.101957, 0.364258, -0.557328, -0.018284, -0.135086, -0.151043, 0.214974, -0.622411, -0.239605, 0.027359, -0.361526, 0.101422, 0.106298, 0.111433, 0.108218, 0.114255, 0.061443, 0.112218, 0.116316, 0.120286, 0.051995, 0.098423, 0.102271, 0.097615, 0.081334, 0.080464, 0.043185, 0.402478, 0.091814, 0.085052, 0.054804, 0.109303, 0.107223, 0.105468]"
OC1CC(C(F)(F)F)=NC=C1c1ccc(Cl)cc1,"[-0.627901, 0.259592, -0.270279, 0.117845, 0.714749, -0.247019, -0.247019, -0.247019, -0.346167, -0.015068, -0.015722, 0.053494, -0.112407, -0.158607, 0.156782, -0.150388, -0.158607, -0.112407, 0.44516, 0.053763, 0.138659, 0.138659, 0.113739, 0.121077, 0.137008, 0.137008, 0.121077]"
O=S(=O)(CC1CC1(Cl)Cl)Nc1ccccc1,"[-0.644879, 1.257212, -0.644879, -0.344967, -0.038184, -0.29705, 0.227642, -0.144067, -0.144067, -0.543565, 0.261375, -0.212182, -0.080831, -0.139052, -0.080831, -0.212182, 0.183459, 0.183459, 0.124043, 0.166221, 0.166221, 0.378583, 0.125845, 0.11019, 0.106447, 0.11019, 0.125845]"
O=C(OC)[C@]12C(=C(O)C(=O)C=C1)CC=C(C)[C@@H]2C/C=C(/CO)C,"[-0.575016, 0.585211, -0.222099, -0.134158, -0.049204, -0.039259, 0.105624, -0.520969, 0.441059, -0.565876, -0.244801, -0.035969, -0.148124, -0.190298, 0.116669, -0.369729, -0.024568, -0.151205, -0.186005, 0.088526, 0.080333, -0.637605, -0.358869, 0.11955, 0.11955, 0.11955, 0.445597, 0.150942, 0.127136, 0.110493, 0.110493, 0.115569, 0.118182, 0.118182, 0.118182, 0.077969, 0.092815, 0.092815, 0.098185, 0.054453, 0.054453, 0.443848, 0.116123, 0.116123, 0.116123]"
O=c1cc(C(F)(F)F)n2nc(C(F)(F)F)cc2[nH]1,"[-0.649221, 0.610633, -0.281391, 0.023811, 0.748036, -0.232193, -0.232193, -0.232193, 0.115208, -0.330271, 0.004343, 0.767578, -0.245656, -0.245656, -0.245656, -0.332057, 0.315177, -0.375583, 0.206145, 0.203835, 0.407302]"
C=CCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1,"[-0.345004, -0.021933, -0.189715, 0.0173, 0.587222, -0.608581, -0.272531, 0.124544, -0.363346, -0.193142, -0.00448, -0.242443, 0.695124, -0.689221, -0.358363, 0.454292, -0.423358, -0.433816, -0.434169, -0.002568, -0.194611, 0.141214, 0.13486, 0.091714, 0.095478, 0.104273, 0.069657, 0.070167, 0.120947, 0.116808, 0.117592, 0.10657, 0.097185, 0.085812, 0.070899, 0.123126, 0.12297, 0.125787, 0.131909, 0.121746, 0.125979, 0.120317, 0.124124, 0.128967, 0.086948, 0.071994, 0.09547, 0.096288]"
Brc1c(C(P([O-])([O-])=O)[NH3+])cccc1,"[-0.161732, 0.059588, 0.052022, -0.150205, 1.263731, -0.892939, -0.898692, -0.858515, -0.398404, -0.062276, -0.097461, -0.094323, -0.161436, 0.08569, 0.319987, 0.33604, 0.251322, 0.139919, 0.09097, 0.083843, 0.092871]"
CCN(c1ccccc1)S(=O)(=O)CC(C)CO,"[-0.345327, 0.041017, -0.342745, 0.193308, -0.182065, -0.084193, -0.118633, -0.084193, -0.182065, 1.209384, -0.645305, -0.645305, -0.366977, 0.062562, -0.368731, 0.10428, -0.628747, 0.11416, 0.11416, 0.11416, 0.077979, 0.077979, 0.124917, 0.111186, 0.109383, 0.111186, 0.124917, 0.171123, 0.171123, 0.072967, 0.110816, 0.110816, 0.110816, 0.060956, 0.060956, 0.434134]"
OC1(Cc2c(C)cc(C)cc2)C(C)C[NH+](C)C(C)C1,"[-0.642429, 0.33265, -0.257902, 0.046648, 0.109183, -0.37723, -0.233164, 0.155098, -0.37226, -0.180556, -0.148279, -0.032672, -0.348306, -0.061269, -0.000731, -0.243644, 0.181241, -0.398937, -0.280717, 0.433641, 0.098521, 0.102577, 0.11424, 0.121185, 0.122264, 0.109424, 0.116313, 0.116816, 0.115689, 0.10859, 0.107696, 0.080747, 0.113281, 0.105681, 0.113025, 0.116195, 0.111395, 0.333943, 0.136049, 0.133427, 0.141469, 0.077494, 0.136671, 0.127698, 0.131327, 0.120539, 0.107378]"
FC(F)(F)c1ccc(NC(=O)C2=C(O)CCCC2=O)cc1,"[-0.261399, 0.767388, -0.261399, -0.261399, -0.17214, -0.073728, -0.190164, 0.266795, -0.41701, 0.614348, -0.622209, -0.396097, 0.43677, -0.462968, -0.254799, -0.094041, -0.260998, 0.516603, -0.632053, -0.190164, -0.073728, 0.127948, 0.137171, 0.330701, 0.473925, 0.136027, 0.136027, 0.08571, 0.08571, 0.122026, 0.122026, 0.137171, 0.127948]"
O(c1c2c([nH]cc2)ccc1)CC(O)C[NH2+]CC([NH3+])(C)C,"[-0.275228, 0.227892, -0.11045, 0.18865, -0.29455, -0.007052, -0.298617, -0.25038, -0.094176, -0.282688, 0.011596, 0.210871, -0.61818, -0.078595, -0.174943, -0.119393, 0.371535, -0.510982, -0.45078, -0.445845, 0.379213, 0.12329, 0.132501, 0.12541, 0.104129, 0.123468, 0.088773, 0.085592, 0.063154, 0.445246, 0.136604, 0.129245, 0.349183, 0.332852, 0.148306, 0.138903, 0.414019, 0.416616, 0.397989, 0.141415, 0.141431, 0.153953, 0.139809, 0.152501, 0.13771]"
Brc1c2[n+]([O-])nc3c(n2nc1)cc(OCC)cc3,"[-0.02833, -0.039316, 0.073144, 0.462508, -0.556894, -0.322402, 0.105786, 0.114934, 0.14292, -0.279514, -0.015321, -0.282949, 0.302065, -0.248296, 0.117614, -0.367639, -0.217466, -0.093041, 0.181467, 0.159951, 0.070257, 0.071214, 0.117926, 0.120872, 0.117784, 0.147519, 0.145208]"
CC=C[C@@H]1[NH2+]CCc2cc(Br)cc(F)c21,"[-0.331988, 0.012003, -0.231786, 0.131956, -0.21247, 0.010339, -0.19563, 0.116531, -0.225289, 0.148227, -0.125963, -0.28796, 0.287596, -0.148371, -0.137861, 0.118469, 0.118469, 0.118469, 0.103873, 0.117008, 0.113336, 0.365125, 0.365125, 0.108698, 0.108698, 0.119674, 0.119674, 0.140982, 0.173064]"
O=C(NC1C(C#N)=C2N(C1(O)[NH+]1CCOCC1)CCC2)C,"[-0.715707, 0.684826, -0.427954, 0.041542, -0.225748, 0.366526, -0.610155, 0.254564, -0.217766, 0.444484, -0.557024, -0.109125, -0.076245, 0.061172, -0.319686, 0.056914, -0.073684, -0.010819, -0.119822, -0.190082, -0.504009, 0.350954, 0.127325, 0.469563, 0.310364, 0.126752, 0.131422, 0.074686, 0.086447, 0.07622, 0.08587, 0.126331, 0.127016, 0.100421, 0.093807, 0.094115, 0.094884, 0.132854, 0.129941, 0.157689, 0.179104, 0.172029]"
N#Cc1cccnc1-n1cnc2ccc(F)c(F)c12,"[-0.46435, 0.319249, -0.059396, -0.024573, -0.130522, 0.139772, -0.401448, 0.309015, -0.106944, 0.174234, -0.499341, 0.162099, -0.140603, -0.20937, 0.178917, -0.135711, 0.098048, -0.113101, 0.004181, 0.161224, 0.152325, 0.124107, 0.166874, 0.139632, 0.155684]"
CC12C[NH+]3CC(c4ccccc4)(C[NH+](C1)C3c1cccs1)C2=O,"[-0.375314, 0.058149, -0.11087, -0.033118, -0.106064, -0.022521, 0.059048, -0.146915, -0.091548, -0.095323, -0.095031, -0.150547, -0.11092, -0.030094, -0.112642, 0.150314, -0.104827, -0.134903, -0.105422, -0.169669, 0.11902, 0.401937, -0.437561, 0.132829, 0.139682, 0.132401, 0.138231, 0.175957, 0.375774, 0.16288, 0.164011, 0.121326, 0.110695, 0.106693, 0.10893, 0.132652, 0.164675, 0.156963, 0.37397, 0.174469, 0.14193, 0.157389, 0.153178, 0.141873, 0.178313]"
P([O-])(=O)(c1ccccc1)c1nc2c(n1CC([O-])=O)cccc2,"[1.051103, -0.862882, -0.8545, -0.16119, -0.083722, -0.111546, -0.099799, -0.111546, -0.083722, 0.045447, -0.468011, 0.137267, 0.08257, -0.023253, -0.158488, 0.687378, -0.768782, -0.770514, -0.179968, -0.121178, -0.131408, -0.17566, 0.10362, 0.106811, 0.106714, 0.106811, 0.10362, 0.094148, 0.094148, 0.115806, 0.107036, 0.104021, 0.119671]"
P([O-])([O-])(=O)CC(OCn1c(=O)[nH]c(=O)c(C)c1)C(O)CO,"[1.325485, -0.854002, -0.881508, -0.887645, -0.480225, 0.189635, -0.334119, 0.155723, -0.192358, 0.627052, -0.576574, -0.481652, 0.51153, -0.57994, -0.107957, -0.314388, -0.014557, 0.139252, -0.601125, 0.066962, -0.548368, 0.091108, 0.092582, 0.05238, 0.029951, 0.084674, 0.307828, 0.104583, 0.089826, 0.088814, 0.094141, 0.027462, 0.372431, 0.028968, 0.027966, 0.346064]"
CCC(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,"[-0.321406, -0.127793, 0.234459, -0.402118, -0.56783, 1.258552, -0.693839, -0.693839, -0.19665, -0.168487, -0.040518, -0.148983, 1.135472, -0.550592, -0.550592, -0.134296, -0.073609, -0.084792, -0.051499, -0.084792, -0.073609, -0.010964, 0.10131, 0.10131, 0.10131, 0.077563, 0.077563, 0.051714, 0.11646, 0.11646, 0.11646, 0.359464, 0.153684, 0.150332, 0.137409, 0.130224, 0.125592, 0.130224, 0.137409, 0.163233]"
O=c1n(N2C(=O)C=CC2=O)c(-c2ccc(C)cc2)n[nH]1,"[-0.641638, 0.597851, -0.103352, -0.20064, 0.533889, -0.469019, -0.165631, -0.165631, 0.533889, -0.469019, 0.228775, -0.010608, -0.104837, -0.155195, 0.176394, -0.381885, -0.155195, -0.104837, -0.338479, -0.252956, 0.202514, 0.202514, 0.114351, 0.12282, 0.123941, 0.123941, 0.123941, 0.12282, 0.114351, 0.396926]"
Fc1c(N2C(=O)C=CC2=O)cc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.132272, 0.210844, 0.131817, -0.2791, 0.561038, -0.503145, -0.166766, -0.17094, 0.567968, -0.491384, -0.239094, 0.171003, -0.037127, 0.073308, -0.247071, -0.241763, 0.051735, -0.267798, 0.733065, -0.81948, -0.819912, 0.413256, -0.659814, -0.084374, -0.206677, 0.194253, 0.192895, 0.133558, 0.097917, 0.128477, 0.134528, 0.134582, 0.130774, 0.150925, 0.154774]"
CCCC(=O)N1CCC(n2c(=O)oc3cccc(C)c23)CC1,"[-0.329283, -0.048275, -0.271852, 0.534856, -0.698196, -0.149644, -0.003378, -0.213903, 0.156538, -0.194099, 0.669199, -0.658124, -0.271228, 0.177714, -0.197955, -0.088578, -0.176519, 0.103571, -0.373698, 0.016431, -0.206898, -0.027429, 0.100555, 0.100407, 0.100935, 0.065893, 0.065823, 0.117204, 0.121324, 0.073838, 0.079157, 0.101188, 0.115124, 0.075568, 0.148562, 0.112382, 0.117714, 0.126512, 0.12987, 0.123333, 0.100475, 0.105528, 0.096514, 0.072843]"
O=c1cc(C(O)(c2ccccc2)c2ccccc2)cc[nH]1,"[-0.763994, 0.570464, -0.315907, 0.115896, 0.242981, -0.596948, 0.009076, -0.131676, -0.094694, -0.101949, -0.094694, -0.131676, 0.009076, -0.131676, -0.094694, -0.101949, -0.094694, -0.131676, -0.258037, 0.111951, -0.301364, 0.143213, 0.428813, 0.109795, 0.107953, 0.105335, 0.107953, 0.109795, 0.109795, 0.107953, 0.105335, 0.107953, 0.109795, 0.131117, 0.12877, 0.372611]"
COc1cccc(COC2(C[NH3+])CCCCCC2)c1,"[-0.124762, -0.253154, 0.270272, -0.25042, -0.061197, -0.195939, 0.094431, 0.023294, -0.331759, 0.255602, -0.066105, -0.43485, -0.226719, -0.107326, -0.121898, -0.121898, -0.107326, -0.226719, -0.275331, 0.104715, 0.104715, 0.104715, 0.127572, 0.109071, 0.112103, 0.072622, 0.072622, 0.111455, 0.111455, 0.399914, 0.399914, 0.399914, 0.09294, 0.09294, 0.070015, 0.070015, 0.06321, 0.06321, 0.06321, 0.06321, 0.070015, 0.070015, 0.09294, 0.09294, 0.126362]"
P([O-])([O-])(=O)Oc1c2c([nH]cc2CC[NH+](C)C)ccc1,"[1.536109, -1.019057, -1.019057, -1.037376, -0.431904, 0.29863, -0.1767, 0.172632, -0.282669, -0.092096, -0.011582, -0.177132, -0.033179, 0.078535, -0.236179, -0.236179, -0.266288, -0.093771, -0.299096, 0.320469, 0.126829, 0.096506, 0.096506, 0.101786, 0.101786, 0.30348, 0.139939, 0.139939, 0.139939, 0.139939, 0.139939, 0.139939, 0.120681, 0.10216, 0.116526]"
O=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1,"[-0.565063, 0.51961, -0.161019, -0.094272, -0.113687, -0.154027, 0.127412, 0.052668, -0.034078, -0.247442, 0.195858, -0.002702, -0.095579, -0.219412, 0.228183, 0.002279, -0.158157, -0.188651, 0.076058, -0.296352, -0.406821, 0.152093, 0.144138, 0.179731, 0.149629, 0.164181, 0.106405, 0.139917, 0.130045, 0.106063, 0.106063, 0.078464, 0.078464]"
Nc1cc(-c2ncn3c2COCC3)ccc1Cl,"[-0.696213, 0.245719, -0.248902, 0.067446, 0.075528, -0.555262, 0.090304, 0.007752, 0.016696, 0.01965, -0.324208, 0.040775, -0.074333, -0.173055, -0.141193, 0.022736, -0.134065, 0.350206, 0.350206, 0.126993, 0.141693, 0.087674, 0.087674, 0.084599, 0.084599, 0.104399, 0.104399, 0.110008, 0.128173]"
Cc1nc(C2[NH2+]CCC2NC(=O)OC(C)(C)C)ns1,"[-0.408967, 0.30143, -0.457312, 0.347453, 0.026989, -0.204037, 0.005143, -0.21193, 0.161376, -0.516593, 0.76258, -0.658456, -0.38464, 0.454633, -0.432141, -0.432141, -0.432141, -0.440907, 0.167299, 0.160045, 0.160045, 0.160045, 0.161972, 0.364997, 0.364997, 0.113193, 0.113193, 0.106126, 0.106126, 0.06986, 0.34483, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215]"
Cc1nc(C(F)(F)F)c(C(=O)NCc2ccccc2Cl)s1,"[-0.416829, 0.30439, -0.40186, 0.017231, 0.764207, -0.248512, -0.248512, -0.248512, -0.157548, 0.560002, -0.613843, -0.401437, 0.003665, 0.021076, -0.130537, -0.096895, -0.074431, -0.162527, 0.10093, -0.124986, 0.107186, 0.160568, 0.160568, 0.160568, 0.300375, 0.086569, 0.086569, 0.126379, 0.110972, 0.118466, 0.136708]"
Cc1nc2nncn2c(N2CCN(c3ccccc3)CC2)c1C,"[-0.413088, 0.355587, -0.500777, 0.431073, -0.460154, -0.30799, 0.103561, -0.086028, 0.245858, -0.233646, -0.035245, -0.052816, -0.194669, 0.179993, -0.216897, -0.085511, -0.153112, -0.083292, -0.216716, -0.041001, -0.041706, -0.052674, -0.349053, 0.148931, 0.147826, 0.141579, 0.160872, 0.075012, 0.104959, 0.06075, 0.091258, 0.1212, 0.106494, 0.103276, 0.104212, 0.111211, 0.10227, 0.074155, 0.071528, 0.090944, 0.136479, 0.119496, 0.13585]"
Fc1cc(Br)cnc1Br,"[-0.125739, 0.240965, -0.196699, 0.090587, -0.093102, 0.046709, -0.332018, 0.12679, -0.090255, 0.202918, 0.129843]"
CC1CC(C[NH3+])(c2ccc(Br)cc2)C1,"[-0.353822, 0.097181, -0.243832, 0.085932, -0.014506, -0.442554, 0.049055, -0.124184, -0.139889, 0.108157, -0.155262, -0.139889, -0.124184, -0.243832, 0.102305, 0.102305, 0.102305, 0.046873, 0.096379, 0.096379, 0.102359, 0.102359, 0.397995, 0.397995, 0.397995, 0.121247, 0.130563, 0.130563, 0.121247, 0.096379, 0.096379]"
O=C(c1cnc2c(O)cccn2c1=O)N1CCC2(CC1)C(O)CC2O,"[-0.689447, 0.533048, -0.283309, 0.151818, -0.483082, 0.258267, 0.244254, -0.525954, -0.188472, -0.106088, -0.006511, -0.054226, 0.491917, -0.614562, -0.155674, -0.002501, -0.193718, 0.002323, -0.195583, -0.018127, 0.224702, -0.633123, -0.319507, 0.231446, -0.639213, 0.129838, 0.481821, 0.179622, 0.155562, 0.134309, 0.076774, 0.089071, 0.104846, 0.087772, 0.088656, 0.105582, 0.078108, 0.081658, 0.047403, 0.428055, 0.104459, 0.122236, 0.048657, 0.426893]"
CSC1=C(N)CN=C1c1ccc(Br)cc1,"[-0.348539, -0.105916, -0.254602, 0.321033, -0.592127, -0.069882, -0.604627, 0.246149, 0.030282, -0.105095, -0.142528, 0.119089, -0.150441, -0.142528, -0.105095, 0.134517, 0.134517, 0.134517, 0.372376, 0.372376, 0.124304, 0.124304, 0.119077, 0.134882, 0.134882, 0.119077]"
ClC(Cl)(P([O-])([O-])=O)P([O-])(=O)OC(C)C,"[-0.244245, -0.143067, -0.244422, 1.325711, -0.971381, -0.982868, -0.970734, 1.249851, -0.887506, -0.885501, -0.4794, 0.331639, -0.39949, -0.396407, 0.031581, 0.11104, 0.11104, 0.11104, 0.11104, 0.11104, 0.11104]"
C=CCc1c(C)[nH]c2ccc(Br)cc2c1=O,"[-0.370664, -0.020617, -0.137602, -0.173515, 0.291224, -0.411028, -0.320682, 0.214504, -0.168943, -0.113533, 0.098525, -0.142315, -0.138705, -0.107215, 0.387582, -0.657274, 0.138441, 0.138441, 0.090509, 0.092604, 0.092604, 0.14405, 0.14405, 0.14405, 0.374915, 0.149387, 0.136119, 0.125088]"
CCOC(=O)CC(O)c1ccc(Br)s1,"[-0.367845, 0.125737, -0.299941, 0.672454, -0.626595, -0.366063, 0.264593, -0.636965, -0.043528, -0.152332, -0.166042, 0.002387, -0.065735, 0.053182, 0.119301, 0.119301, 0.119301, 0.070827, 0.070827, 0.152183, 0.152183, 0.054349, 0.452747, 0.145946, 0.149729]"
s1c(CF)nc(C#Cc2cc(F)cc(C#N)c2)c1,"[0.108108, 0.165975, 0.054067, -0.184795, -0.446332, 0.25792, -0.127642, -0.10104, 0.167217, -0.23658, 0.316275, -0.157172, -0.246017, 0.076704, 0.324868, -0.498631, -0.169059, -0.244449, 0.10717, 0.10717, 0.17323, 0.18831, 0.158825, 0.205879]"
CC(=O)NC(Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl,"[-0.494053, 0.685031, -0.679785, -0.472886, 0.241687, -0.276304, 0.488597, -0.432135, 0.417318, -0.41006, -0.646894, 0.637691, -0.685748, -0.581134, 0.229895, -0.105526, -0.094004, -0.106592, 0.163534, 0.163534, 0.163534, 0.364268, 0.094795, 0.166962, 0.1351, 0.1351, 0.1351, 0.381489, 0.381489]"
N#CCn1cnc(-c2cccc(Br)c2)c1,"[-0.510519, 0.355344, -0.107389, 0.034069, 0.098872, -0.517416, 0.121651, 0.068921, -0.131215, -0.071871, -0.161727, 0.123476, -0.152041, -0.195683, -0.155649, 0.191413, 0.191413, 0.154389, 0.101244, 0.121284, 0.128376, 0.139389, 0.17367]"
s1c(N2CCOCC2)ccc1/C=N/NC(=O)c1ccc(N)cc1,"[-0.035667, 0.146683, -0.095284, -0.064675, 0.050983, -0.355161, 0.050983, -0.064675, -0.278731, -0.107811, -0.065356, 0.038326, -0.249719, -0.268939, 0.528341, -0.7029, -0.114803, -0.091315, -0.234766, 0.317989, -0.693372, -0.234766, -0.091315, 0.097109, 0.097109, 0.075366, 0.075366, 0.075366, 0.075366, 0.097109, 0.097109, 0.140521, 0.124706, 0.122031, 0.334917, 0.113951, 0.128571, 0.359417, 0.359417, 0.128571, 0.113951]"
CC(=O)c1cc(N)cc2c1OCC(C)(C)C(=O)N2C,"[-0.479442, 0.585729, -0.564605, -0.113267, -0.255947, 0.314757, -0.710457, -0.309616, 0.100225, 0.090942, -0.286696, 0.01214, 0.086462, -0.374347, -0.373916, 0.484047, -0.630183, -0.087848, -0.221572, 0.16183, 0.16183, 0.16183, 0.141931, 0.355913, 0.355913, 0.14916, 0.082304, 0.082304, 0.119983, 0.119983, 0.119983, 0.119983, 0.119983, 0.119983, 0.120227, 0.120227, 0.120227]"
OCc1ccncc1NCc1cc(F)ccc1Br,"[-0.606367, 0.101778, 0.01346, -0.172178, 0.063466, -0.437221, -0.015899, 0.143534, -0.404203, -0.019301, 0.074057, -0.267673, 0.304401, -0.166198, -0.215324, -0.106108, 0.040396, -0.114138, 0.44267, 0.068875, 0.068875, 0.114763, 0.086864, 0.10169, 0.276043, 0.080308, 0.080308, 0.166226, 0.160679, 0.136217]"
OC1CC2(CC[NH2+]C2)Oc2c1ccc1ccccc21,"[-0.637657, 0.260502, -0.322358, 0.307975, -0.246967, 0.017019, -0.174868, -0.091068, -0.283756, 0.188969, -0.125951, -0.105525, -0.184074, 0.07738, -0.146019, -0.10041, -0.101824, -0.12939, -0.039137, 0.436076, 0.054237, 0.122396, 0.122396, 0.11546, 0.11546, 0.106401, 0.106401, 0.36605, 0.36605, 0.131679, 0.131679, 0.10913, 0.110715, 0.11339, 0.10834, 0.10917, 0.112129]"
CC(=O)c1c(O)n(-c2ccc3c(c2)OCO3)c(C)cc1=O,"[-0.475956, 0.613447, -0.609071, -0.384438, 0.463951, -0.480016, -0.178577, 0.135796, -0.164211, -0.182853, 0.169188, 0.17809, -0.264063, -0.26317, 0.216822, -0.259901, 0.318047, -0.411544, -0.383407, 0.476704, -0.680962, 0.151594, 0.151594, 0.151594, 0.439789, 0.145138, 0.153951, 0.179831, 0.096935, 0.096935, 0.147117, 0.147117, 0.147117, 0.157412]"
CCOC(=O)C([NH2+]C)c1c2c(nn1C)CCCC2,"[-0.360872, 0.119047, -0.266395, 0.572035, -0.557268, -0.048375, -0.152141, -0.205601, -0.023445, -0.076284, 0.160306, -0.462291, 0.194926, -0.26772, -0.175252, -0.117262, -0.120416, -0.140956, 0.121352, 0.121352, 0.121352, 0.080227, 0.080227, 0.178894, 0.358677, 0.358677, 0.142987, 0.142987, 0.142987, 0.138154, 0.138154, 0.138154, 0.094202, 0.094202, 0.076354, 0.076354, 0.075689, 0.075689, 0.085644, 0.085644]"
CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)[O-])C1C,"[-0.364951, 0.124221, -0.288294, 0.609315, -0.672052, -0.303665, 0.247659, -0.415139, -0.044233, -0.229592, 0.179433, -0.392663, -0.253765, 0.722416, -0.824938, -0.843921, 0.089408, -0.363705, 0.117336, 0.117336, 0.117336, 0.065426, 0.065426, 0.136064, 0.136064, 0.136064, 0.118392, 0.118392, 0.118392, 0.1323, 0.1323, 0.1323, 0.051501, 0.109944, 0.109944, 0.109944]"
Clc1c(Cl)cc2nc(C(F)(F)F)c(S(=O)(=O)C)nc2c1,"[-0.070489, 0.121503, 0.118605, -0.07018, -0.191655, 0.194607, -0.274597, 0.026459, 0.739028, -0.231101, -0.248213, -0.235806, 0.033957, 1.183328, -0.653827, -0.657941, -0.560659, -0.269167, 0.19797, -0.197528, 0.18058, 0.245347, 0.212715, 0.22565, 0.181412]"
O=C(Cc1ccccc1)Nc1cn(-c2ccccc2)[nH]c1=O,"[-0.676771, 0.629233, -0.3278, 0.123444, -0.163676, -0.094023, -0.109771, -0.094023, -0.163676, -0.370504, 0.029582, -0.142634, 0.019696, 0.15252, -0.187383, -0.077135, -0.119074, -0.077135, -0.187383, -0.321292, 0.483196, -0.67236, 0.154166, 0.154166, 0.116815, 0.106087, 0.105874, 0.106087, 0.116815, 0.350107, 0.167104, 0.131455, 0.110838, 0.105643, 0.110838, 0.131455, 0.37952]"
CCc1nc(C2(C(=O)[O-])CCC2)sc1C(=O)[O-],"[-0.314677, -0.11853, 0.238695, -0.3938, 0.176943, -0.034122, 0.690846, -0.80878, -0.823063, -0.163483, -0.134342, -0.163483, 0.026418, -0.236357, 0.709306, -0.842236, -0.790967, 0.098493, 0.098493, 0.098493, 0.089954, 0.089954, 0.085687, 0.085687, 0.081748, 0.081748, 0.085687, 0.085687]"
O1c2c(ccc3c2cccc3)N(C)C[C@H]1C1=NCCN1,"[-0.249596, 0.110255, 0.055345, -0.168659, -0.162768, 0.058959, -0.020924, -0.141061, -0.099011, -0.115609, -0.14208, -0.156681, -0.223355, -0.100136, 0.091889, 0.363634, -0.58008, 0.015464, 0.011149, -0.4361, 0.123119, 0.115621, 0.111939, 0.107704, 0.106517, 0.111603, 0.109897, 0.09685, 0.121258, 0.093472, 0.085666, 0.093821, 0.077995, 0.07641, 0.065134, 0.075526, 0.316836]"
O=C(OC)c1n(C)nc2c1N=C[C@H]1N(C2=O)CCC1,"[-0.594244, 0.595246, -0.225791, -0.132167, -0.119477, 0.263669, -0.268877, -0.328493, -0.035676, 0.125867, -0.369373, 0.130954, 0.095996, -0.160386, 0.497676, -0.681617, -0.006978, -0.133413, -0.166016, 0.11784, 0.11784, 0.11784, 0.143042, 0.143042, 0.143042, 0.109521, 0.083376, 0.082901, 0.082901, 0.089877, 0.089877, 0.096, 0.096]"
Clc1c2oc3c(cccc3CC([O-])=O)c(=O)c2ccc1C,"[-0.073861, -0.022473, 0.201116, -0.170861, 0.202752, -0.140377, -0.08032, -0.103437, -0.100326, 0.041267, -0.309974, 0.752368, -0.842423, -0.833723, 0.442811, -0.594558, -0.143172, -0.066231, -0.158996, 0.151343, -0.380425, 0.114016, 0.121215, 0.116464, 0.112047, 0.125274, 0.115681, 0.130236, 0.134029, 0.130234, 0.130303]"
Cn1cc(C[NH+](C)C2c3ccccc3C3(CC[NH2+]CC3)C2O)cn1,"[-0.26659, 0.243369, -0.128579, -0.04361, -0.066105, 0.015548, -0.256995, -0.009493, -0.007744, -0.119919, -0.108935, -0.084469, -0.145062, 0.019451, 0.049839, -0.2091, 0.012938, -0.18378, 0.012938, -0.2091, 0.160813, -0.593577, -0.03894, -0.440177, 0.133649, 0.133649, 0.133649, 0.174971, 0.130714, 0.130714, 0.317435, 0.149518, 0.149518, 0.149518, 0.130748, 0.120736, 0.110869, 0.110618, 0.11922, 0.107991, 0.107991, 0.099338, 0.099338, 0.363501, 0.363501, 0.099338, 0.099338, 0.107991, 0.107991, 0.076275, 0.426739, 0.142421]"
[O-][N+](=O)C1=Cc2c(c(OC)ccc2)O[C@H]1c1cc(OC)c(OC)cc1,"[-0.431817, 0.598827, -0.467774, -0.021827, -0.071832, -0.008006, 0.13642, 0.157338, -0.223543, -0.12994, -0.190822, -0.09948, -0.135691, -0.244656, 0.127227, 0.011799, -0.24034, 0.158376, -0.236399, -0.123812, 0.150941, -0.188757, -0.137344, -0.216016, -0.136513, 0.169002, 0.104272, 0.104272, 0.104272, 0.141343, 0.12162, 0.130253, 0.098371, 0.113835, 0.104272, 0.104272, 0.104272, 0.104272, 0.104272, 0.104272, 0.134094, 0.116676]"
CC(=O)OC1CC[NH+]2C(CO)C(OC(C)=O)C(OC(C)=O)C12,"[-0.513939, 0.717932, -0.609276, -0.321553, 0.164911, -0.211001, -0.033731, -0.042995, 0.001842, 0.072412, -0.583163, 0.102747, -0.30088, 0.726502, -0.513299, -0.608946, 0.10596, -0.3123, 0.72572, -0.513299, -0.608946, -0.005606, 0.171848, 0.171848, 0.171848, 0.090692, 0.115143, 0.115143, 0.127649, 0.127649, 0.331612, 0.140592, 0.084082, 0.084082, 0.43991, 0.104296, 0.171848, 0.171848, 0.171848, 0.099909, 0.171848, 0.171848, 0.171848, 0.153516]"
BrC1(Br)CCCc2ncncc21,"[-0.15971, 0.230181, -0.159567, -0.210612, -0.104778, -0.208133, 0.308975, -0.458681, 0.289427, -0.422436, 0.142329, -0.119169, 0.120162, 0.120162, 0.090768, 0.090768, 0.117, 0.117, 0.103553, 0.112762]"
COCc1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1,"[-0.134002, -0.281169, 0.016279, 0.161232, -0.342813, 0.057897, 0.38018, -0.581427, -0.065682, 0.308917, -0.490579, -0.166865, -0.262925, 0.204319, -0.136959, 0.116978, -0.143424, -0.061128, -0.169577, 0.164854, -0.145982, -0.218491, 0.096209, 0.096209, 0.096209, 0.08419, 0.08419, 0.411631, 0.411631, 0.118655, 0.116436, 0.138068, 0.136942]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(NC=O)ccc3)c2)cc1)N(C)C,"[-0.660053, 0.681909, -0.294204, 0.278831, -0.195807, -0.103926, 0.009923, 0.114491, 0.001964, -0.228114, 0.259722, -0.029906, 0.333614, -0.384837, 0.482901, -0.575959, -0.272372, 0.00811, -0.239629, -0.165961, -0.09501, -0.194573, -0.139957, -0.214034, -0.220588, 0.153702, 0.131644, 0.133298, 0.146951, 0.13791, 0.366323, 0.111228, 0.184977, 0.138163, 0.174758, 0.201947, 0.129441, 0.142785, 0.117067, 0.117133, 0.110245, 0.121577, 0.10628, 0.118037]"
O=c1c(=O)n(OCc2ccccc2)c2ccccc2n1O,"[-0.543874, 0.374171, 0.375815, -0.528249, 0.014888, -0.17174, -0.015788, 0.065182, -0.14428, -0.091677, -0.100762, -0.091677, -0.14428, 0.066922, -0.158326, -0.080343, -0.089552, -0.153812, 0.063509, 0.069614, -0.423634, 0.095796, 0.095796, 0.114891, 0.109494, 0.107528, 0.109494, 0.114891, 0.126191, 0.12145, 0.12145, 0.134875, 0.456034]"
CCSc1ccc(NC(=O)CSc2ccc(N)cc2)s1,"[-0.31198, -0.076274, -0.149338, -0.043034, -0.141788, -0.235364, 0.183207, -0.387166, 0.601137, -0.612752, -0.296583, -0.170422, 0.014999, -0.108249, -0.235445, 0.317696, -0.693162, -0.236674, -0.106161, -0.000763, 0.116212, 0.108359, 0.110003, 0.098645, 0.094559, 0.137299, 0.152345, 0.372186, 0.142183, 0.157844, 0.109522, 0.129129, 0.357583, 0.359175, 0.130089, 0.11298]"
Brc1ccc(-n2nnnc2Br)cc1,"[-0.127498, 0.122854, -0.119027, -0.140027, 0.125343, 0.072976, -0.136105, -0.085142, -0.341935, 0.235761, 0.042616, -0.12755, -0.119815, 0.146025, 0.15275, 0.15275, 0.146025]"
COc1cc(CNC(=O)C2(OC)CCC2)c2ccccc2n1,"[-0.122597, -0.240875, 0.450113, -0.289303, 0.107737, -0.025561, -0.381536, 0.516878, -0.6998, 0.199117, -0.321999, -0.123683, -0.231182, -0.132593, -0.231182, -0.039516, -0.123479, -0.109807, -0.072831, -0.180721, 0.229066, -0.540813, 0.105674, 0.105674, 0.105674, 0.158603, 0.088634, 0.088634, 0.333214, 0.099947, 0.099947, 0.099947, 0.109738, 0.109738, 0.08769, 0.08769, 0.109738, 0.109738, 0.117577, 0.113507, 0.113885, 0.119315]"
O=C([O-])c1nnn(Cc2ccc(Br)cc2)c1C(=O)[O-],"[-0.797433, 0.70526, -0.814835, -0.01541, -0.330904, -0.185779, 0.166568, -0.099609, 0.075467, -0.119547, -0.136661, 0.115473, -0.152409, -0.136661, -0.119547, -0.044956, 0.687045, -0.788034, -0.759801, 0.124227, 0.124227, 0.118811, 0.132849, 0.132849, 0.118811]"
CC(=O)C(C)n1nc(Br)nc1Br,"[-0.47662, 0.538906, -0.539604, 0.033207, -0.383215, 0.111831, -0.390161, 0.336294, -0.029997, -0.527309, 0.27051, 0.012648, 0.165641, 0.165641, 0.165641, 0.146229, 0.133452, 0.133452, 0.133452]"
Cn1nc(C2CC2)c2c(C[NH+]3CC[NH2+]CC3)cc(=O)[nH]c12,"[-0.254515, 0.131691, -0.429286, 0.182368, -0.065909, -0.222407, -0.222407, -0.214083, 0.164734, -0.091869, -0.005624, -0.082611, -0.04042, -0.19981, -0.04042, -0.082611, -0.3684, 0.600299, -0.719767, -0.38083, 0.257487, 0.139184, 0.139184, 0.139184, 0.111634, 0.11885, 0.11885, 0.11885, 0.11885, 0.140779, 0.140779, 0.327132, 0.144028, 0.144028, 0.141237, 0.141237, 0.380963, 0.380963, 0.141237, 0.141237, 0.144028, 0.144028, 0.176684, 0.391445]"
[S+]1(O)Cn2c(-c3ccccc3)c(C(=O)OC)c(C(=O)OC)c2C1,"[0.760223, -0.523355, -0.177639, -0.022461, 0.112024, 0.032813, -0.129074, -0.088173, -0.092308, -0.090516, -0.13081, -0.197321, 0.627114, -0.611267, -0.247586, -0.127387, -0.205666, 0.618698, -0.604761, -0.233765, -0.135352, 0.168449, -0.332777, 0.51195, 0.192512, 0.209324, 0.119447, 0.112407, 0.110537, 0.112747, 0.125442, 0.123075, 0.111062, 0.111401, 0.122727, 0.110684, 0.110794, 0.222485, 0.224302]"
CNc1nc(F)ccc1I,"[-0.158182, -0.455066, 0.384727, -0.527421, 0.474662, -0.172815, -0.271665, -0.013059, -0.097822, -0.071961, 0.093355, 0.093355, 0.093355, 0.315835, 0.168568, 0.144136]"
CN(CC1CCCCO1)C(=O)C1C2CCC(C2)C1[NH3+],"[-0.231083, -0.145424, -0.089714, 0.185367, -0.204309, -0.118137, -0.173622, 0.0656, -0.320932, 0.518297, -0.652759, -0.199172, 0.013005, -0.160309, -0.171783, -0.034063, -0.198394, 0.151898, -0.460295, 0.115563, 0.115563, 0.115563, 0.088975, 0.088975, 0.029114, 0.090814, 0.090814, 0.073564, 0.073564, 0.08208, 0.08208, 0.057486, 0.057486, 0.115252, 0.07372, 0.082003, 0.082003, 0.089457, 0.089457, 0.079549, 0.098737, 0.098737, 0.07939, 0.391962, 0.391962, 0.391962]"
S(=O)(=O)(NNC(=O)c1oc([N+]([O-])=O)cc1)c1ccccc1,"[1.174892, -0.620272, -0.599437, -0.396715, -0.238564, 0.473654, -0.611562, 0.125396, -0.159272, 0.175358, 0.563008, -0.411189, -0.413129, -0.14177, -0.170324, -0.121999, -0.077568, -0.086083, -0.050075, -0.08642, -0.067273, 0.348847, 0.342993, 0.201904, 0.207271, 0.130461, 0.129314, 0.122871, 0.127487, 0.128195]"
C#CCC(C)(C)OCC(O)C[NH+]1C(C)CCCC1C,"[-0.436901, 0.04372, -0.197484, 0.391845, -0.435491, -0.435491, -0.365531, -0.012335, 0.199842, -0.564924, -0.109528, -0.072503, 0.179121, -0.399411, -0.188305, -0.124781, -0.188305, 0.179121, -0.399411, 0.278396, 0.123633, 0.123633, 0.126897, 0.126897, 0.126897, 0.126897, 0.126897, 0.126897, 0.079268, 0.079268, 0.055023, 0.401937, 0.127844, 0.127844, 0.327119, 0.075043, 0.126912, 0.126912, 0.126912, 0.092422, 0.092422, 0.085079, 0.085079, 0.092422, 0.092422, 0.075043, 0.126912, 0.126912, 0.126912]"
Brc1cc2c(o1)C(C1CCOCC1)CN2,"[-0.087455, 0.179946, -0.317847, 0.116875, 0.075761, -0.178846, -0.070301, 0.010355, -0.205644, 0.072443, -0.37122, 0.072443, -0.205644, 0.006211, -0.470027, 0.182459, 0.077219, 0.056395, 0.088539, 0.088539, 0.060108, 0.060108, 0.060108, 0.060108, 0.088539, 0.088539, 0.073403, 0.073403, 0.315483]"
O=C1CNC(NC(=O)c2sc3cc(F)ccc3c2Cl)=N1,"[-0.661898, 0.618853, -0.127819, -0.379367, 0.618492, -0.446599, 0.614309, -0.574404, -0.214212, 0.064681, 0.067816, -0.270557, 0.328665, -0.159275, -0.224033, -0.064371, -0.029851, 0.115721, -0.03856, -0.729052, 0.143209, 0.143209, 0.383731, 0.356483, 0.182947, 0.158528, 0.123355]"
CCCC(C)NC(=O)C(C)[NH+](C)Cc1ccc(Br)o1,"[-0.329564, -0.06881, -0.184735, 0.227242, -0.398016, -0.414975, 0.519409, -0.645162, 0.042112, -0.397063, 0.01184, -0.246419, -0.128423, 0.18925, -0.208263, -0.234103, 0.197247, -0.067247, -0.197524, 0.100174, 0.100174, 0.100174, 0.064457, 0.064457, 0.082423, 0.082423, 0.046301, 0.116277, 0.116277, 0.116277, 0.341988, 0.146869, 0.142084, 0.142084, 0.142084, 0.313399, 0.146479, 0.146479, 0.146479, 0.160415, 0.160415, 0.179306, 0.175706]"
COC(=O)C1CC=CC(c2ccccc2)C1(C)C(=O)[O-],"[-0.126596, -0.242279, 0.643409, -0.65418, -0.154395, -0.130303, -0.108804, -0.159427, -0.040864, 0.090379, -0.15042, -0.097051, -0.117218, -0.097051, -0.15042, 0.032162, -0.379842, 0.672298, -0.751222, -0.822752, 0.108208, 0.108208, 0.108208, 0.106255, 0.087986, 0.087986, 0.097987, 0.102939, 0.075224, 0.105635, 0.104318, 0.105479, 0.104318, 0.105635, 0.112063, 0.112063, 0.112063]"
Cc1c(Cl)nnc(I)c1C,"[-0.376898, 0.087304, 0.210665, -0.081802, -0.267976, -0.22635, 0.110552, -0.050753, 0.119187, -0.374202, 0.142142, 0.142142, 0.142142, 0.141282, 0.141282, 0.141282]"
FC(F)C1=CC(=C2CC2)Nc2n1ncc2C(=O)NC1CCCC1,"[-0.222272, 0.416188, -0.222272, 0.0387, -0.225443, 0.171994, -0.081533, -0.218409, -0.218409, -0.340997, 0.295186, 0.080308, -0.392957, 0.027372, -0.29423, 0.566951, -0.687304, -0.441114, 0.188233, -0.182425, -0.111861, -0.111861, -0.182425, 0.0614, 0.163371, 0.1158, 0.1158, 0.1158, 0.1158, 0.348701, 0.155946, 0.336006, 0.050352, 0.079066, 0.079066, 0.063335, 0.063335, 0.063335, 0.063335, 0.079066, 0.079066]"
CCc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1cccs1,"[-0.31331, -0.130334, 0.228209, -0.430199, 0.013279, 0.48805, -0.615831, -0.163686, -0.060122, 0.3188, -0.422567, -0.298846, 0.24586, -0.191565, 0.033968, -0.174826, -0.110483, -0.186688, 0.025978, 0.107056, 0.107056, 0.107056, 0.099481, 0.099481, 0.160983, 0.160983, 0.160983, 0.306807, 0.129745, 0.132694, 0.171993]"
Clc1ccc(NC(=[NH+]c2nc(N3CC=CCC3)cc(C)n2)N)cc1,"[-0.144252, 0.14671, -0.148666, -0.161323, 0.221154, -0.441586, 0.645749, -0.457928, 0.564774, -0.562398, 0.398732, -0.15294, -0.007972, -0.16401, -0.11243, -0.144217, -0.033021, -0.391868, 0.395391, -0.40916, -0.531861, -0.651413, -0.157867, -0.14336, 0.142789, 0.147867, 0.395024, 0.388806, 0.081906, 0.088079, 0.11422, 0.100209, 0.087848, 0.099422, 0.086679, 0.09775, 0.15473, 0.14005, 0.139268, 0.134648, 0.356763, 0.407892, 0.13916, 0.140653]"
[O-][N+](=O)c1cc2c([nH]c(O)c2[NH+]=NC(=O)CCCCCC)cc1,"[-0.42472, 0.598319, -0.423579, 0.040744, -0.120694, -0.057754, 0.222348, -0.337508, 0.503402, -0.431524, -0.003861, 0.115893, -0.29347, 0.577831, -0.55384, -0.272563, -0.100313, -0.125308, -0.127279, -0.076173, -0.328163, -0.158984, -0.088202, 0.175957, 0.420568, 0.509989, 0.33622, 0.119135, 0.125426, 0.077348, 0.07683, 0.071661, 0.074237, 0.067733, 0.067949, 0.062365, 0.061899, 0.096442, 0.097021, 0.094843, 0.177095, 0.152679]"
S([O-])(=O)(=O)C(=O)Nc1c(C(F)(F)F)cccc1,"[1.184342, -0.720953, -0.702348, -0.718801, 0.391878, -0.544452, -0.376975, 0.247082, -0.228352, 0.773434, -0.247306, -0.255169, -0.254114, -0.076571, -0.094617, -0.059997, -0.167086, 0.328462, 0.130373, 0.123735, 0.123413, 0.144021]"
Cc1coc(C(=O)c2cc(S(C)(=O)=O)co2)n1,"[-0.389058, 0.242164, -0.037827, -0.141411, 0.260265, 0.332873, -0.513222, 0.097711, -0.130398, -0.208719, 1.234759, -0.563482, -0.680368, -0.680368, 0.117288, -0.102801, -0.474389, 0.139983, 0.139983, 0.139983, 0.184617, 0.194363, 0.216271, 0.216271, 0.216271, 0.189241]"
CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(F)cc1,"[-0.161875, -0.134358, -0.181617, 0.000517, 0.011347, -0.180547, -0.19252, 0.165466, -0.172548, -0.207243, 0.242901, -0.257223, -0.12938, -0.222035, -0.161093, 0.41296, -0.548447, -0.07807, -0.048541, -0.230488, 0.33148, -0.162755, -0.226466, -0.055618, 0.107889, 0.121005, 0.106831, 0.148812, 0.307396, 0.133532, 0.132918, 0.101584, 0.101259, 0.112349, 0.132193, 0.114603, 0.12519, 0.160889, 0.156817, 0.122888]"
Cc1ccoc1C(=O)C(C#N)c1nc2ccccc2o1,"[-0.364253, 0.163228, -0.269571, 0.103585, -0.140606, -0.026904, 0.416542, -0.494136, -0.231341, 0.358911, -0.480025, 0.418249, -0.502947, 0.137333, -0.150571, -0.106242, -0.081735, -0.192525, 0.179588, -0.211385, 0.135151, 0.135151, 0.135151, 0.174392, 0.152107, 0.225777, 0.138158, 0.113405, 0.113894, 0.151614]"
CC1(C)Cc2[nH]c3ccccc3c(=O)c2-c2nc3ccccc3c(=O)n21,"[-0.415155, 0.348209, -0.415155, -0.306911, 0.29943, -0.299324, 0.21503, -0.197326, -0.061247, -0.109449, -0.083702, -0.120435, 0.429032, -0.645108, -0.292331, 0.393566, -0.507605, 0.238511, -0.170615, -0.05866, -0.10482, -0.083451, -0.145146, 0.523556, -0.604151, -0.239774, 0.127379, 0.127379, 0.127379, 0.127379, 0.127379, 0.127379, 0.150074, 0.150074, 0.384234, 0.148474, 0.118364, 0.117663, 0.112532, 0.125964, 0.113606, 0.116679, 0.111095]"
Cc1ncoc1C(=O)C(C#N)c1nc(C(C)C)cs1,"[-0.395984, 0.295131, -0.484599, 0.277969, -0.147401, -0.037679, 0.43061, -0.476172, -0.185806, 0.343299, -0.475136, 0.183564, -0.449969, 0.212776, 0.075613, -0.359565, -0.359565, -0.267316, 0.086947, 0.149676, 0.149676, 0.149676, 0.176204, 0.205133, 0.063258, 0.10894, 0.10894, 0.10894, 0.10894, 0.10894, 0.10894, 0.186024]"
Clc1c(-n2[n+]([O-])c3c(n2)-c2nonc2CC3)cccc1,"[-0.095826, 0.094062, 0.054325, 0.113297, 0.340229, -0.534922, 0.037332, 0.098744, -0.311547, 0.096933, -0.219848, 0.065493, -0.264904, 0.186682, -0.168168, -0.147353, -0.130636, -0.083437, -0.057221, -0.144878, 0.135468, 0.135468, 0.126117, 0.126117, 0.150786, 0.125763, 0.127664, 0.144258]"
O=C1C(OC(C)(C)C)=C(OC(C)(C)C)[C@]1(O)c1ccccc1,"[-0.514983, 0.315342, -0.023694, -0.263202, 0.426959, -0.431485, -0.431485, -0.431485, 0.145354, -0.201557, 0.436574, -0.434148, -0.434148, -0.434148, 0.133258, -0.602363, 0.015497, -0.127655, -0.09543, -0.101567, -0.09543, -0.127655, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.124562, 0.129765, 0.129765, 0.129765, 0.129765, 0.129765, 0.129765, 0.129765, 0.129765, 0.129765, 0.442962, 0.109568, 0.109243, 0.107925, 0.109243, 0.109568]"
Cc1cccnc1C(O)c1cccc2cnccc12,"[-0.367794, 0.08538, -0.096774, -0.144815, 0.088135, -0.414707, 0.127506, 0.159934, -0.617213, -0.014929, -0.103702, -0.081847, -0.13189, 0.023657, 0.086334, -0.431655, 0.083845, -0.184179, 0.055652, 0.12854, 0.127616, 0.114016, 0.124062, 0.124357, 0.091052, 0.085844, 0.399542, 0.116878, 0.116386, 0.123307, 0.097865, 0.096362, 0.133237]"
CCN(C(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1nc(C)cs1,"[-0.360398, 0.037798, -0.159502, 0.549983, -0.572937, -0.331721, 0.158716, -0.074094, -0.277528, 0.709049, -0.665193, -0.35113, 0.454215, -0.43333, -0.43333, -0.43333, -0.074094, 0.277778, -0.5065, 0.29251, -0.392329, -0.327682, 0.041726, 0.12033, 0.12033, 0.12033, 0.085135, 0.085135, 0.16416, 0.11502, 0.11502, 0.127132, 0.127132, 0.127132, 0.127132, 0.127132, 0.127132, 0.127132, 0.127132, 0.127132, 0.11502, 0.11502, 0.129621, 0.129621, 0.129621, 0.182777]"
O1c2c(c3c(cc2)[C@@H]2[C@](O)(CO3)c3c(cc(O)cc3)O2)C=CC1(C)C,"[-0.299419, 0.264847, -0.131766, 0.19712, -0.126214, -0.083937, -0.259018, 0.118529, 0.263037, -0.647633, -0.003447, -0.252649, -0.172424, 0.260491, -0.360474, 0.362941, -0.573742, -0.299211, -0.059895, -0.296227, -0.113746, -0.195726, 0.406275, -0.4308, -0.4308, 0.113671, 0.134894, 0.084306, 0.442839, 0.089664, 0.089664, 0.161497, 0.478691, 0.139702, 0.117541, 0.117106, 0.130816, 0.127249, 0.127249, 0.127249, 0.127249, 0.127249, 0.127249]"
COC(=O)C1=C(C)C(C(=O)C(C)N(C)c2ccccc2)=NC1C,"[-0.133582, -0.241097, 0.619501, -0.603431, -0.17898, 0.127967, -0.38117, 0.109605, 0.40962, -0.476603, 0.051388, -0.377081, -0.179383, -0.229569, 0.185058, -0.195482, -0.081588, -0.139313, -0.081588, -0.195482, -0.41546, 0.174576, -0.368482, 0.115557, 0.115557, 0.115557, 0.139432, 0.139432, 0.139432, 0.130129, 0.122775, 0.122775, 0.122775, 0.107195, 0.107195, 0.107195, 0.105746, 0.106778, 0.103966, 0.106778, 0.105746, 0.106674, 0.126628, 0.126628, 0.126628]"
CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)[O-])CC1,"[-0.486458, 0.672123, -0.73968, -0.390822, -0.05095, 0.211409, -0.375178, -0.513617, 0.001585, 0.145532, -0.164303, -0.078157, -0.095544, -0.078157, -0.164303, 0.152126, -0.157799, -0.015741, -0.159752, -0.10528, 0.710363, -0.810741, -0.866326, -0.159752, -0.015741, 0.155371, 0.155371, 0.155371, 0.351167, 0.133409, 0.133409, 0.133409, 0.132816, 0.111897, 0.111941, 0.111897, 0.132816, 0.069832, 0.069832, 0.08838, 0.08838, 0.083443, 0.08838, 0.08838, 0.069832, 0.069832]"
CC1(CC2=NCCN2)OCC(C[NH+]2CCCCC2)O1,"[-0.4705, 0.516636, -0.371727, 0.445387, -0.633916, 0.022424, 0.013971, -0.457361, -0.339507, 0.001495, 0.160473, -0.141161, 0.002704, -0.043684, -0.144654, -0.130422, -0.144654, -0.043684, -0.378799, 0.142355, 0.142355, 0.142355, 0.141173, 0.141173, 0.074472, 0.074472, 0.067293, 0.067293, 0.300535, 0.092241, 0.092241, 0.074929, 0.135104, 0.135104, 0.326485, 0.117405, 0.117405, 0.088258, 0.088258, 0.082372, 0.082372, 0.088258, 0.088258, 0.117405, 0.117405]"
CCOC(=O)c1nc(NC(=O)OC(C)(C)C)cn1C,"[-0.363772, 0.122488, -0.258155, 0.554054, -0.625125, 0.092859, -0.549145, 0.348201, -0.474873, 0.760021, -0.636859, -0.380306, 0.456107, -0.433881, -0.433881, -0.433881, -0.198019, 0.095262, -0.231871, 0.120006, 0.120006, 0.120006, 0.075507, 0.075507, 0.389421, 0.126607, 0.126607, 0.126607, 0.126607, 0.126607, 0.126607, 0.126607, 0.126607, 0.126607, 0.159133, 0.130577, 0.130577, 0.130577]"
ClC1=C(C([O-])=O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1,"[-0.132472, 0.056703, -0.040103, 0.692826, -0.799274, -0.798229, -0.187154, 0.497958, -0.543755, 0.008152, -0.401675, 0.586174, -0.657619, -0.090365, -0.267481, 0.264096, -0.246545, -0.063831, -0.145987, -0.072883, -0.226186, 0.082663, -0.174192, -0.158702, 0.118327, 0.348386, 0.126562, 0.130918, 0.132627, 0.106473, 0.106183, 0.109351, 0.133031, 0.082354, 0.105637, 0.108124, 0.109375, 0.100531]"
CC1C[NH+](C2CCN(c3ccccc3)CC2)CC1(O)C1CC1,"[-0.35215, -0.028101, -0.068033, -0.025318, 0.114407, -0.214893, -0.015911, -0.230795, 0.177051, -0.207079, -0.081943, -0.139793, -0.081943, -0.207079, -0.015911, -0.214893, -0.12211, 0.303021, -0.630422, -0.110662, -0.232164, -0.232164, 0.114031, 0.114031, 0.114031, 0.081453, 0.121306, 0.121306, 0.337314, 0.094242, 0.106158, 0.106158, 0.076101, 0.076101, 0.115975, 0.105761, 0.102294, 0.105761, 0.115975, 0.076101, 0.076101, 0.106158, 0.106158, 0.128562, 0.128562, 0.425888, 0.097352, 0.116001, 0.116001, 0.116001, 0.116001]"
CN1CCC(NC(=O)N(C2CC2)C2CCCc3ccccc32)C1=O,"[-0.221022, -0.067666, -0.029874, -0.194658, 0.071399, -0.463683, 0.64169, -0.720413, -0.269832, 0.100064, -0.25186, -0.25186, 0.107891, -0.184208, -0.112852, -0.16786, 0.065759, -0.16035, -0.107848, -0.112343, -0.134018, -0.001469, 0.472007, -0.694917, 0.116933, 0.116933, 0.116933, 0.081168, 0.081168, 0.103872, 0.103872, 0.09655, 0.324222, 0.06965, 0.124354, 0.124354, 0.124354, 0.124354, 0.062079, 0.084145, 0.084145, 0.076231, 0.076231, 0.085212, 0.085212, 0.108929, 0.104055, 0.105379, 0.107587]"
O=C([O-])C1(c2ccc(C3CCCC[NH2+]3)cc2)CCC1,"[-0.825134, 0.697125, -0.830865, -0.014748, 0.075284, -0.143372, -0.136978, 0.016613, 0.113545, -0.189751, -0.124685, -0.156721, 0.005476, -0.213132, -0.135459, -0.144945, -0.166896, -0.127514, -0.165465, 0.11272, 0.120783, 0.097322, 0.103003, 0.091419, 0.077899, 0.076582, 0.094842, 0.086969, 0.104779, 0.098699, 0.344043, 0.365263, 0.116122, 0.110505, 0.078246, 0.078242, 0.075431, 0.074768, 0.080071, 0.079913]"
Cn1cc(C=c2[nH]c(=CCl)oc2=O)c2ccccc12,"[-0.228028, 0.033412, -0.077404, -0.035618, -0.145762, 0.017539, -0.386116, 0.356027, -0.305893, -0.081865, -0.283653, 0.562975, -0.571867, -0.034284, -0.130403, -0.12531, -0.106085, -0.1871, 0.102249, 0.124633, 0.124633, 0.124633, 0.15569, 0.129147, 0.341279, 0.179985, 0.112466, 0.103691, 0.107244, 0.123786]"
COC(=O)c1sc(-c2nonc2N)nc1C(C)C,"[-0.132009, -0.210431, 0.618501, -0.614618, -0.24301, 0.126865, 0.157578, 0.032849, -0.220243, 0.08916, -0.383603, 0.364831, -0.64554, -0.378459, 0.241299, 0.061323, -0.352951, -0.351473, 0.112181, 0.112698, 0.124909, 0.366783, 0.396307, 0.071665, 0.108904, 0.098806, 0.114947, 0.115238, 0.111808, 0.105685]"
CCC1c2cccn2CC[NH+]1Cc1cnc(SC)nc1,"[-0.319937, -0.1246, 0.065645, 0.060666, -0.265885, -0.234131, -0.124392, 0.016718, -0.049529, -0.078516, -0.031169, -0.098181, -0.037098, 0.12451, -0.425427, 0.353997, -0.042548, -0.349741, -0.425427, 0.12451, 0.10914, 0.10914, 0.10914, 0.090463, 0.090463, 0.120579, 0.134511, 0.135237, 0.130005, 0.113327, 0.113327, 0.143558, 0.143558, 0.311613, 0.147195, 0.147195, 0.131054, 0.149992, 0.149992, 0.149992, 0.131054]"
Cc1cc(C)n2nc(S(N)(=O)=O)c(C#N)c2n1,"[-0.424757, 0.40358, -0.318317, 0.312175, -0.420684, 0.096903, -0.304786, -0.000722, 1.265462, -0.792451, -0.632174, -0.632174, -0.170316, 0.343509, -0.504978, 0.294693, -0.460995, 0.148968, 0.148968, 0.148968, 0.180863, 0.159895, 0.159895, 0.159895, 0.419289, 0.419289]"
[O]N1c2c(ccc(OC)c2)N(O)/C(=N\[H])[C]1c1cc(OC)c(OC)cc1,"[-0.560751, 0.32744, 0.049547, 0.064098, -0.139004, -0.197758, 0.261182, -0.23431, -0.134396, -0.254483, 0.017763, -0.441189, 0.33726, -0.741228, 0.347746, -0.002141, 0.033913, -0.235708, 0.14818, -0.246171, -0.133123, 0.162794, -0.184034, -0.139869, -0.215418, -0.129225, 0.137707, 0.145314, 0.108856, 0.108856, 0.108856, 0.149819, 0.446574, 0.141861, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.104375, 0.138726, 0.126069]"
COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1cccc(F)c1,"[-0.128981, -0.248158, 0.626394, -0.586174, -0.292883, 0.566959, -0.53852, -0.373413, 0.418096, -0.447252, -0.658183, -0.246372, 0.622814, -0.620575, -0.221647, -0.134972, -0.020363, 0.089912, -0.168049, -0.044917, -0.23916, 0.310542, -0.17107, -0.284451, 0.115758, 0.115758, 0.115758, 0.178624, 0.152478, 0.152478, 0.134315, 0.134315, 0.134315, 0.459142, 0.131326, 0.117219, 0.117219, 0.117219, 0.077257, 0.11977, 0.111074, 0.14338, 0.163014]"
O=C1NCC2Cc3ccccc3C(c3ccccc3)=C12,"[-0.712069, 0.551747, -0.408637, -0.001435, -0.001611, -0.198648, 0.083702, -0.161741, -0.086252, -0.111695, -0.123319, -0.000892, 0.039099, 0.069568, -0.140004, -0.096038, -0.108745, -0.096038, -0.140004, -0.136675, 0.377989, 0.074968, 0.074968, 0.077091, 0.097258, 0.097258, 0.114529, 0.107947, 0.11039, 0.102933, 0.111079, 0.107597, 0.107003, 0.107597, 0.111079]"
CC(C)C(CC1CCCCC1)C(=O)NCc1ncn(C)n1,"[-0.364609, 0.124527, -0.364609, -0.143706, -0.175653, 0.024955, -0.154616, -0.125847, -0.123643, -0.125847, -0.154616, 0.565564, -0.671907, -0.408484, -0.0272, 0.33031, -0.566315, 0.095061, 0.218879, -0.267782, -0.446126, 0.106336, 0.106336, 0.106336, 0.041018, 0.106336, 0.106336, 0.106336, 0.084912, 0.071153, 0.071153, 0.044653, 0.070256, 0.070256, 0.064471, 0.064471, 0.063827, 0.063827, 0.064471, 0.064471, 0.070256, 0.070256, 0.344124, 0.104332, 0.104332, 0.174337, 0.139025, 0.139025, 0.139025]"
O=C(N=c1sccn1Cc1ccccc1)c1cnns1,"[-0.637132, 0.593631, -0.554448, 0.301601, 0.073888, -0.218258, -0.029356, 0.002787, -0.070713, 0.070885, -0.153908, -0.096574, -0.098996, -0.088177, -0.144025, -0.113821, -0.005423, -0.141283, -0.219709, 0.230222, 0.199647, 0.161097, 0.113298, 0.113298, 0.115953, 0.108422, 0.105944, 0.108422, 0.115953, 0.156773]"
CN(C)S(=O)(=O)C1=CC(c2nnc(-c3cccs3)o2)=NC1,"[-0.217478, -0.236742, -0.217478, 1.141504, -0.628155, -0.628155, -0.106708, -0.102941, 0.18761, 0.301821, -0.272001, -0.32902, 0.385238, -0.117523, -0.087026, -0.113765, -0.150039, 0.131332, -0.201367, -0.360626, -0.050814, 0.116997, 0.116997, 0.116997, 0.116997, 0.116997, 0.116997, 0.174369, 0.144871, 0.146811, 0.184033, 0.160136, 0.160136]"
C[NH2+]Cc1c(C)n(C)c2c(Cl)ccc(OC)c12,"[-0.192542, -0.139901, -0.020823, -0.146322, 0.166537, -0.397711, 0.002871, -0.222979, 0.050308, 0.04437, -0.130391, -0.154784, -0.259994, 0.220561, -0.202963, -0.133435, -0.134457, 0.126421, 0.126421, 0.126421, 0.351855, 0.351855, 0.10994, 0.10994, 0.139744, 0.139744, 0.139744, 0.117849, 0.117849, 0.117849, 0.128446, 0.130559, 0.105672, 0.105672, 0.105672]"
CCc1c(C)nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c1=O,"[-0.327862, -0.074718, -0.216263, 0.339147, -0.399007, -0.577497, 0.597185, -0.576789, 1.23168, -0.622315, -0.622315, -0.154744, -0.027131, -0.220867, 0.338769, -0.155318, -0.220867, -0.027131, -0.431885, 0.556897, -0.702771, 0.103329, 0.103329, 0.103329, 0.076199, 0.076199, 0.136802, 0.136802, 0.136802, 0.399208, 0.140626, 0.174322, 0.174322, 0.140626, 0.391905]"
Cn1ncc(Nc2ncncc2Br)c1C(F)F,"[-0.262058, 0.233963, -0.383361, -0.083701, 0.098416, -0.357479, 0.39372, -0.494386, 0.289462, -0.476265, 0.117099, -0.089316, -0.072995, -0.113279, 0.422536, -0.227554, -0.227554, 0.135619, 0.135619, 0.135619, 0.159345, 0.367694, 0.096406, 0.123711, 0.078736]"
COC(=O)C(C)([NH3+])Cc1cc(OC)ccc1OC,"[-0.138073, -0.211173, 0.547176, -0.561835, 0.222303, -0.420077, -0.487564, -0.23947, 0.021611, -0.251782, 0.237549, -0.253895, -0.127878, -0.218852, -0.211365, 0.177076, -0.210989, -0.135622, 0.11454, 0.120277, 0.128472, 0.139879, 0.143044, 0.133534, 0.392904, 0.419602, 0.405673, 0.126767, 0.123867, 0.13154, 0.099416, 0.098344, 0.11046, 0.131097, 0.13062, 0.100297, 0.100734, 0.111791]"
O=S1(=O)N=C(C[NH+]2CC[NH2+]CC2)Nc2c(F)cccc21,"[-0.634362, 1.224188, -0.638284, -0.579814, 0.466162, -0.180547, 0.048466, -0.089201, -0.041871, -0.193839, -0.041836, -0.099065, -0.362558, 0.138378, 0.214003, -0.133828, -0.180086, -0.062282, -0.090915, -0.192209, 0.183677, 0.183677, 0.327837, 0.14884, 0.14884, 0.138807, 0.138807, 0.37747, 0.37747, 0.138807, 0.138807, 0.14884, 0.14884, 0.380436, 0.165346, 0.137373, 0.145628]"
Clc1cc2c(n3c(n(C)c2=O)c(C(=O)CCCC)nc3)cc1,"[-0.123696, 0.145821, -0.132409, -0.11436, 0.177489, -0.064736, 0.211763, -0.077575, -0.209912, 0.50266, -0.608748, -0.083513, 0.476755, -0.551252, -0.25316, -0.110501, -0.071619, -0.327735, -0.428781, 0.117403, -0.149679, -0.103456, 0.143571, 0.126988, 0.126988, 0.126988, 0.111131, 0.111131, 0.067017, 0.067017, 0.064613, 0.064613, 0.096925, 0.096925, 0.096925, 0.163581, 0.162686, 0.15214]"
CN(C)c1cccc(N(C)C)c1CNC(=O)c1ccccc1Cl,"[-0.225522, -0.132529, -0.225522, 0.136828, -0.188817, -0.07761, -0.188817, 0.136828, -0.132529, -0.225522, -0.225522, -0.072275, 0.016995, -0.391192, 0.557495, -0.684263, -0.105639, -0.094499, -0.097573, -0.067525, -0.157957, 0.125759, -0.104337, 0.097851, 0.097851, 0.097851, 0.097851, 0.097851, 0.097851, 0.116292, 0.111773, 0.116292, 0.097851, 0.097851, 0.097851, 0.097851, 0.097851, 0.097851, 0.071257, 0.071257, 0.262537, 0.128024, 0.115482, 0.120636, 0.13598]"
CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,"[-0.484274, 0.572678, -0.577154, -0.106727, -0.167572, -0.008382, -0.226721, 0.685512, -0.702963, -0.31099, 0.036422, 0.062143, -0.146015, -0.094522, -0.103863, -0.094522, -0.146015, -0.008382, -0.167572, 0.155353, 0.155353, 0.155353, 0.09425, 0.093567, 0.093567, 0.08258, 0.08258, 0.083267, 0.083267, 0.1161, 0.108293, 0.108706, 0.108293, 0.1161, 0.08258, 0.08258, 0.093567, 0.093567]"
FC(F)Oc1ccc([C@@H]2ONC(c3ccccc3)=N2)cc1,"[-0.235711, 0.590541, -0.235711, -0.35425, 0.281676, -0.2237, -0.097717, -0.015828, 0.297603, -0.279742, -0.310694, 0.366195, -0.000921, -0.108212, -0.091121, -0.081248, -0.091121, -0.108212, -0.555, -0.097717, -0.2237, 0.088202, 0.146271, 0.113853, 0.058868, 0.343027, 0.111341, 0.114814, 0.111936, 0.114814, 0.111341, 0.113853, 0.146271]"
COc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2C)c(O)c1,"[-0.129531, -0.243872, 0.293226, -0.279045, -0.069835, -0.156698, 0.232587, -0.436942, 0.270321, -0.28866, 0.193451, -0.14183, -0.220012, -0.040748, -0.188993, 0.502075, -0.680829, -0.156874, -0.21172, 0.329555, -0.532715, -0.390659, 0.10683, 0.10683, 0.10683, 0.127193, 0.101668, 0.067945, 0.35162, 0.161556, 0.132846, 0.113532, 0.115246, 0.115246, 0.115246, 0.462015, 0.16315]"
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]"
Cc1nc(C2CCC[NH2+]C2)ncc1S(C)(=O)=O,"[-0.43092, 0.404609, -0.475418, 0.436287, -0.098852, -0.1456, -0.15161, -0.002504, -0.187003, -0.023806, -0.419455, 0.179663, -0.273629, 1.221129, -0.562213, -0.669848, -0.669848, 0.150913, 0.150913, 0.150913, 0.099664, 0.088877, 0.088877, 0.096688, 0.096688, 0.104579, 0.104579, 0.372619, 0.372619, 0.107271, 0.107271, 0.125489, 0.217019, 0.217019, 0.217019]"
O=C1OCC(C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@H]([C@@H](O)C)C)[C@@H](O)[C@H]2O)=C1,"[-0.652881, 0.64879, -0.331513, -0.012809, 0.196608, -0.242892, 0.143556, -0.335701, 0.028606, -0.06841, -0.208794, 0.107312, -0.385835, 0.07305, -0.05328, 0.281817, -0.666364, -0.411452, -0.354269, 0.166449, -0.632897, 0.123207, -0.603156, -0.367459, 0.129375, 0.131092, 0.117975, 0.133141, 0.045096, 0.078317, 0.058114, 0.079163, 0.100371, 0.106341, 0.088659, 0.082223, 0.066774, 0.037558, 0.426263, 0.120213, 0.121553, 0.118959, 0.117247, 0.11635, 0.108839, 0.046024, 0.452876, 0.073089, 0.415961, 0.186748]"
Cc1nn(Cc2ccccc2)c(C)c1C1NC(=O)C2CCCC[NH+]12,"[-0.394379, 0.242956, -0.470785, 0.12586, -0.093922, 0.072485, -0.145472, -0.092161, -0.104125, -0.092161, -0.145472, 0.178634, -0.399238, -0.264656, 0.257992, -0.433994, 0.558353, -0.65247, -0.008296, -0.167745, -0.115499, -0.145113, -0.043413, -0.077417, 0.137612, 0.137612, 0.137612, 0.113102, 0.113102, 0.108656, 0.108267, 0.10753, 0.108267, 0.108656, 0.143639, 0.143639, 0.143639, 0.108373, 0.398254, 0.151312, 0.104485, 0.104485, 0.080066, 0.080066, 0.093825, 0.093825, 0.129852, 0.129852, 0.324309]"
C[NH2+]C(c1cncnc1)c1cccc(C(F)(F)F)c1,"[-0.201771, -0.179071, 0.058901, -0.04107, 0.106999, -0.410529, 0.270315, -0.410529, 0.106999, 0.040353, -0.122314, -0.069175, -0.084662, -0.129107, 0.76034, -0.256192, -0.256192, -0.256192, -0.127367, 0.141724, 0.141724, 0.141724, 0.358953, 0.358953, 0.141909, 0.134004, 0.105546, 0.134004, 0.13256, 0.12416, 0.13041, 0.15459]"
S(=O)(=O)(Nc1c([N+]([O-])=O)cc(C)cc1)c1ccc(C)cc1,"[1.21726, -0.605132, -0.619097, -0.524952, 0.273176, -0.044379, 0.602398, -0.45719, -0.428823, -0.174093, 0.143402, -0.369949, -0.076826, -0.204227, -0.153247, -0.055317, -0.148638, 0.209296, -0.387128, -0.149863, -0.060587, 0.307471, 0.141215, 0.123691, 0.122072, 0.122829, 0.127464, 0.13743, 0.135102, 0.131428, 0.128357, 0.129777, 0.135863, 0.136428, 0.134787]"
CC(Cn1ccnc1)n1cnnc1SCC(=O)[O-],"[-0.388678, 0.143066, -0.101871, 0.029516, -0.124835, -0.044344, -0.550143, 0.107193, -0.042158, 0.10721, -0.35563, -0.390075, 0.217168, -0.037298, -0.293468, 0.731538, -0.847604, -0.756474, 0.12558, 0.12558, 0.12558, 0.102582, 0.104743, 0.104743, 0.164077, 0.126524, 0.140077, 0.177636, 0.149883, 0.149883]"
Cc1ccc(Nc2nnc(C(C#N)NC(=O)CC(C)C)s2)cc1,"[-0.375547, 0.145071, -0.146234, -0.194492, 0.228085, -0.338812, 0.320829, -0.339323, -0.230652, 0.08907, 0.088416, 0.308538, -0.482188, -0.434525, 0.623268, -0.642421, -0.311031, 0.150551, -0.36884, -0.36884, 0.007558, -0.194492, -0.146234, 0.1173, 0.1173, 0.1173, 0.113018, 0.116473, 0.369994, 0.1603, 0.346222, 0.130446, 0.130446, 0.040263, 0.103949, 0.103949, 0.103949, 0.103949, 0.103949, 0.103949, 0.116473, 0.113018]"
CC(=O)c1nc2cccc(F)c2n1-c1ncccc1C#N,"[-0.467505, 0.502958, -0.49774, 0.196032, -0.450446, 0.178907, -0.172167, -0.066019, -0.225361, 0.230262, -0.143059, -0.011965, -0.108795, 0.306706, -0.394895, 0.14734, -0.13338, -0.023201, -0.066344, 0.320796, -0.465167, 0.164073, 0.164073, 0.164073, 0.136808, 0.123423, 0.160874, 0.116115, 0.151969, 0.161636]"
COc1cc(OC)c(OC)c2c1CC[NH2+]C2C1CC1(C)C,"[-0.133504, -0.223828, 0.211941, -0.360415, 0.17023, -0.188353, -0.133246, 0.083659, -0.216771, -0.12561, -0.093009, -0.064085, -0.170304, 0.012619, -0.234323, 0.133, -0.140086, -0.308518, 0.234718, -0.378833, -0.378195, 0.108132, 0.108132, 0.108132, 0.141797, 0.107484, 0.107484, 0.107484, 0.095272, 0.095272, 0.095272, 0.0969, 0.0969, 0.099305, 0.099305, 0.375838, 0.375838, 0.087543, 0.104476, 0.119442, 0.119442, 0.108911, 0.108911, 0.108911, 0.108911, 0.108911, 0.108911]"
CS(=O)(=O)N(C(=O)c1csnn1)c1cccc(O)c1,"[-0.572216, 1.298602, -0.614855, -0.616486, -0.369822, 0.567449, -0.583606, 0.04009, -0.194478, 0.256119, -0.218256, -0.128941, 0.173985, -0.19891, -0.041018, -0.243958, 0.355395, -0.557896, -0.288823, 0.228181, 0.215709, 0.24445, 0.234984, 0.125902, 0.115746, 0.150417, 0.464039, 0.158196]"
O=S1(=O)CCCc2csc(Br)c21,"[-0.695241, 1.189413, -0.695241, -0.320835, -0.098552, -0.165998, 0.116443, -0.244003, 0.166133, 0.000378, -0.008923, -0.225231, 0.187038, 0.187038, 0.100543, 0.100543, 0.10575, 0.10575, 0.194995]"
Br[C@@H]1C(=O)c2c(cc(OC)c(OC)c2)CC1,"[-0.211612, -0.021541, 0.45297, -0.569363, -0.11059, 0.131633, -0.287566, 0.194537, -0.170969, -0.137345, 0.135867, -0.249841, -0.131778, -0.18439, -0.167241, -0.151596, 0.153205, 0.145755, 0.106319, 0.106319, 0.106319, 0.106319, 0.106319, 0.106319, 0.134158, 0.106743, 0.106743, 0.097155, 0.097155]"
N#Cc1ccc(Oc2ncccc2C(=O)[O-])cc1F,"[-0.505413, 0.33551, -0.096651, -0.050777, -0.221287, 0.319124, -0.282878, 0.408947, -0.460372, 0.126578, -0.168809, -0.02248, -0.183341, 0.70947, -0.784925, -0.828671, -0.318006, 0.310815, -0.139828, 0.153606, 0.159656, 0.098468, 0.133175, 0.127625, 0.180463]"
CCNc1nc2sccn2c1S(=O)(=O)N(C)CC,"[-0.355023, 0.097739, -0.36852, 0.375478, -0.573412, 0.247595, 0.10814, -0.236666, -0.016993, 0.032563, -0.308667, 1.120297, -0.640285, -0.640285, -0.267608, -0.213516, 0.038086, -0.348423, 0.115143, 0.115143, 0.115143, 0.056584, 0.056584, 0.316031, 0.201262, 0.154464, 0.112714, 0.112714, 0.112714, 0.072042, 0.072042, 0.112307, 0.112307, 0.112307]"
Cc1noc(C)c1C(C(=O)[O-])[NH+]1CCN(c2cnccn2)CC1,"[-0.402738, 0.267937, -0.371185, -0.077042, 0.293412, -0.423622, -0.209695, -0.033715, 0.671151, -0.75594, -0.774176, -0.016265, -0.057124, -0.047778, -0.14501, 0.302604, -0.037033, -0.337017, -0.008616, 0.0709, -0.42323, -0.047778, -0.057124, 0.150703, 0.150703, 0.150703, 0.158449, 0.158449, 0.158449, 0.151853, 0.334637, 0.117559, 0.117559, 0.100764, 0.100764, 0.124113, 0.101929, 0.1058, 0.100764, 0.100764, 0.117559, 0.117559]"
S1c2c3n(cc(C([O-])=O)c(=O)c3c(N3CCCC3)c(F)c2)CC1,"[-0.08362, -0.006951, 0.117116, -0.020061, 0.038739, -0.277487, 0.73444, -0.828652, -0.829303, 0.414801, -0.609213, -0.151682, 0.049485, -0.200132, -0.02932, -0.137449, -0.147998, -0.008062, 0.200574, -0.128495, -0.243502, -0.031462, -0.169352, 0.143389, 0.05319, 0.075767, 0.070707, 0.069237, 0.076803, 0.069927, 0.055672, 0.078007, 0.168139, 0.092867, 0.126969, 0.148724, 0.118186]"
Nc1nc(N)c(C2CC(O)C(CO)O2)nc1Cl,"[-0.660495, 0.383676, -0.576219, 0.397701, -0.659319, 0.011568, 0.186426, -0.274194, 0.239779, -0.655194, 0.114593, 0.068297, -0.61594, -0.391364, -0.369652, 0.085447, -0.147059, 0.376897, 0.376897, 0.370493, 0.370493, 0.048393, 0.111676, 0.111676, 0.040559, 0.445444, 0.048853, 0.060677, 0.060677, 0.439212]"
CCCn1c(SCc2ccc(OC)c(F)c2)nc(O)cc1=O,"[-0.320209, -0.100551, -0.020154, -0.158829, 0.337151, -0.070377, -0.175867, 0.105659, -0.137869, -0.209873, 0.148951, -0.22416, -0.130929, 0.188758, -0.146143, -0.262238, -0.549918, 0.55114, -0.533418, -0.508364, 0.566882, -0.671108, 0.105555, 0.105555, 0.105555, 0.077093, 0.077093, 0.091147, 0.091147, 0.122702, 0.122702, 0.12545, 0.135244, 0.110419, 0.110419, 0.110419, 0.15506, 0.483412, 0.192494]"
CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,"[-0.357336, 0.030085, 0.348018, -0.516931, 0.160505, -0.136785, -0.127843, 1.147013, -0.639818, -0.644891, -0.248561, -0.212552, -0.218095, -0.074593, -0.16882, 0.205416, -0.192112, 0.153448, 0.178701, 0.151789, 0.161395, 0.099544, 0.114142, 0.13398, 0.101982, 0.132497, 0.11222, 0.135607, 0.171996]"
Cc1c(I)cnc(N)c1C#N,"[-0.388955, 0.196827, -0.063254, -0.044398, 0.116016, -0.449581, 0.4553, -0.817762, -0.142836, 0.342884, -0.492823, 0.14381, 0.14381, 0.14381, 0.122026, 0.367563, 0.367563]"
O=C([O-])C1=C(c2cnn(-c3ccccc3)c2)C=NC1,"[-0.825019, 0.702434, -0.796116, -0.100373, 0.013407, -0.040051, -0.012882, -0.374816, 0.163176, 0.143746, -0.179556, -0.076186, -0.116204, -0.076186, -0.179556, -0.112233, 0.103397, -0.467128, -0.035145, 0.132201, 0.125288, 0.113125, 0.109141, 0.113125, 0.125288, 0.168923, 0.128286, 0.124956, 0.124956]"
Cn1nc(C(F)(F)F)c(Cn2cnc3ccccc3c2=O)c1Cl,"[-0.263099, 0.210352, -0.335144, -0.087214, 0.771032, -0.247528, -0.247528, -0.247528, -0.08656, -0.037967, -0.128043, 0.232487, -0.489625, 0.238497, -0.165984, -0.04938, -0.099373, -0.076262, -0.133938, 0.499935, -0.623783, 0.091125, -0.01361, 0.143861, 0.143861, 0.143861, 0.12633, 0.12633, 0.119756, 0.128058, 0.11836, 0.120977, 0.117744]"
O=C([O-])C1=C(O)N(c2ccc(Oc3ccccc3)cc2)C1,"[-0.857394, 0.724771, -0.873788, -0.388789, 0.41596, -0.481993, -0.235704, 0.182378, -0.175427, -0.190211, 0.232456, -0.292197, 0.263591, -0.218856, -0.0731, -0.133118, -0.0731, -0.218856, -0.190211, -0.175427, -0.034118, 0.466108, 0.130375, 0.136472, 0.133373, 0.109394, 0.106773, 0.109394, 0.133373, 0.136472, 0.130375, 0.100512, 0.100512]"
O=c1oc2c(ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)c2)c(C)c1,"[-0.674039, 0.643023, -0.267321, 0.28179, -0.121733, -0.060253, -0.255889, 0.306539, -0.246043, 0.050784, -0.014254, -0.21747, 0.363726, -0.447295, 0.420743, -0.6135, 0.286519, -0.413672, -0.411218, -0.28788, -0.334739, 0.251142, -0.388439, -0.386035, 0.128517, 0.14575, 0.104383, 0.102468, 0.13092, 0.154848, 0.189017, 0.133858, 0.13689, 0.137195, 0.133283, 0.136658, 0.136012, 0.170332, 0.137995, 0.143627, 0.143696, 0.170067]"
NC(=[NH2+])[C@H]1CC[C@@H](Cn2ncc3c2CC[C@H]([NH3+])C3)CC1,"[-0.627721, 0.558529, -0.645168, -0.090438, -0.1439, -0.151833, 0.020396, -0.074425, 0.136615, -0.392811, -0.090021, -0.054023, 0.061931, -0.167552, -0.184306, 0.201593, -0.469661, -0.201331, -0.151833, -0.1439, 0.405236, 0.405236, 0.406676, 0.406676, 0.104232, 0.083777, 0.083777, 0.075608, 0.075608, 0.058208, 0.087505, 0.087505, 0.133546, 0.101205, 0.101205, 0.100499, 0.100499, 0.076894, 0.396114, 0.396114, 0.396114, 0.104428, 0.104428, 0.075608, 0.075608, 0.083777, 0.083777]"
Oc1cc(O)c(Br)c(O)c1Br,"[-0.520377, 0.339514, -0.402853, 0.339514, -0.520377, -0.196096, -0.07791, 0.289924, -0.49929, -0.196096, -0.077618, 0.452941, 0.176219, 0.452941, 0.43956]"
Nc1ncnc2c1c(I)nn2C1CCCC1,"[-0.614807, 0.512009, -0.58579, 0.303826, -0.536964, 0.299334, -0.249153, 0.111777, -0.012895, -0.352345, 0.070702, 0.119745, -0.181662, -0.124063, -0.115198, -0.176485, 0.370923, 0.370923, 0.091232, 0.064632, 0.085783, 0.085783, 0.072782, 0.072782, 0.072782, 0.072782, 0.085783, 0.085783]"
CNC(=O)C1CC(=O)c2c(cc(OC)cc2OC)C1,"[-0.174758, -0.365732, 0.564433, -0.72232, -0.079793, -0.273635, 0.509448, -0.625761, -0.254615, 0.173988, -0.338826, 0.334934, -0.213496, -0.136321, -0.38814, 0.306694, -0.201616, -0.132857, -0.192522, 0.107916, 0.107916, 0.107916, 0.361421, 0.093953, 0.1231, 0.1231, 0.142493, 0.112038, 0.112038, 0.112038, 0.155862, 0.110769, 0.110769, 0.110769, 0.109397, 0.109397]"
s1c(C=O)ccc1C[NH+]1CCN(c2c(OC)cccc2)CC1,"[0.085579, -0.097223, 0.349263, -0.518884, -0.080504, -0.169776, 0.038154, -0.083808, 0.015813, -0.073736, -0.058509, -0.196656, 0.057394, 0.160718, -0.211431, -0.130118, -0.225067, -0.102269, -0.118966, -0.193037, -0.059881, -0.072774, 0.077862, 0.147073, 0.174299, 0.169756, 0.094745, 0.341366, 0.127288, 0.13614, 0.092034, 0.119647, 0.103162, 0.099334, 0.114232, 0.129329, 0.108336, 0.108242, 0.128557, 0.074373, 0.091046, 0.118005, 0.130891]"
O=C1c2c(O)c(OC)c(C)cc2C(=O)c2c1c(O)ccc2,"[-0.501869, 0.439642, -0.166462, 0.248739, -0.479961, 0.070201, -0.241386, -0.133422, 0.11347, -0.367842, -0.158166, -0.038862, 0.430582, -0.542603, -0.031242, -0.198484, 0.347778, -0.52237, -0.196811, -0.042852, -0.113751, 0.438585, 0.108266, 0.108266, 0.108266, 0.132565, 0.132565, 0.132565, 0.124271, 0.410289, 0.148113, 0.126225, 0.115695]"
O=c1[nH]c2ccc(S(=O)(=O)N3CCCC3c3cccs3)cc2[nH]1,"[-0.730567, 0.698284, -0.435589, 0.177443, -0.173037, -0.083145, -0.133273, 1.146255, -0.646454, -0.646454, -0.331265, -0.00801, -0.13363, -0.164553, 0.120116, -0.024672, -0.168614, -0.118827, -0.201651, 0.047306, -0.171077, 0.152328, -0.436959, 0.418933, 0.153286, 0.1109, 0.079245, 0.079245, 0.084542, 0.084542, 0.091797, 0.091797, 0.079068, 0.130909, 0.126288, 0.16006, 0.157792, 0.417638]"
FC(F)(F)C(=O)N[C@H]1[NH2+]C[C@H](C([O-])=O)[C@@H](O)[C@@H]1O,"[-0.222944, 0.668847, -0.22246, -0.230792, 0.39488, -0.496203, -0.406009, 0.20708, -0.23886, -0.005383, -0.230105, 0.707162, -0.793149, -0.776703, 0.167345, -0.618351, 0.130797, -0.585926, 0.360454, 0.127911, 0.353838, 0.378733, 0.120125, 0.118282, 0.131596, 0.05599, 0.388874, 0.08372, 0.43125]"
[NH3+]CC(c1coc2ccc(Br)cc12)C1CC1,"[-0.440578, 0.025522, -0.025462, -0.044989, 0.00137, -0.187375, 0.195825, -0.170816, -0.146814, 0.101696, -0.153122, -0.174707, -0.030106, -0.044432, -0.236412, -0.245183, 0.395979, 0.395979, 0.395979, 0.093585, 0.093585, 0.09536, 0.148798, 0.148647, 0.135483, 0.139341, 0.093778, 0.109767, 0.109767, 0.109767, 0.109767]"
Cc1noc(N)c1C(=O)Nc1ccc2c(c1)OCO2,"[-0.397627, 0.303307, -0.419154, -0.128203, 0.484495, -0.626765, -0.406739, 0.584021, -0.636802, -0.407259, 0.236865, -0.218149, -0.186946, 0.138362, 0.17516, -0.307105, -0.278267, 0.235134, -0.284802, 0.145637, 0.149374, 0.158238, 0.410683, 0.373271, 0.299071, 0.122516, 0.144728, 0.169227, 0.081455, 0.086275]"
CS(=O)(=O)N[C@@H]1N=CC=C(OC2CC2)C1=CO,"[-0.555203, 1.34944, -0.704886, -0.704886, -0.620083, 0.302241, -0.482865, 0.182304, -0.371815, 0.313303, -0.233233, 0.161302, -0.267237, -0.267237, -0.233858, 0.153721, -0.478685, 0.209879, 0.209879, 0.209879, 0.360943, 0.0417, 0.095412, 0.145183, 0.081691, 0.128534, 0.128534, 0.128534, 0.128534, 0.129317, 0.45966]"
CCC(CC[NH3+])c1ccc2c(c1)CCCS2(=O)=O,"[-0.324012, -0.110757, -0.012982, -0.195356, 0.058965, -0.445661, 0.113736, -0.14395, -0.067244, -0.185787, 0.131781, -0.202424, -0.184795, -0.10141, -0.318324, 1.176357, -0.706194, -0.706194, 0.101146, 0.101146, 0.101146, 0.0742, 0.0742, 0.067132, 0.091646, 0.091646, 0.09042, 0.09042, 0.397099, 0.397099, 0.397099, 0.128344, 0.123781, 0.126081, 0.10661, 0.10661, 0.100668, 0.100668, 0.178543, 0.178543]"
Cc1cc2c(o1)CC(C)(C)CC2NS(=O)(=O)C(C)C,"[-0.409479, 0.27326, -0.333105, -0.09543, 0.190303, -0.234925, -0.257716, 0.248197, -0.390063, -0.390063, -0.250193, 0.18755, -0.569645, 1.214079, -0.66866, -0.66866, -0.038913, -0.351766, -0.351766, 0.13543, 0.13543, 0.13543, 0.169837, 0.106792, 0.106792, 0.110403, 0.110403, 0.110403, 0.110403, 0.110403, 0.110403, 0.089931, 0.089931, 0.045635, 0.34439, 0.125872, 0.124851, 0.124851, 0.124851, 0.124851, 0.124851, 0.124851]"
P(=O)(Oc1ccc(C(=O)C)cc1)(OCC)C(=O)OC,"[1.143481, -0.727003, -0.405702, 0.325401, -0.214052, -0.062423, -0.078035, 0.513483, -0.527987, -0.469002, -0.062423, -0.214052, -0.419418, 0.152445, -0.370801, 0.337038, -0.461521, -0.175856, -0.133289, 0.140826, 0.118667, 0.149556, 0.149556, 0.149556, 0.118667, 0.140826, 0.079108, 0.079108, 0.120902, 0.120902, 0.120902, 0.120379, 0.120379, 0.120379]"
Clc1c(C(=O)c2ccc(SC)cc2)n2c(c1)C(C([O-])=O)CC2,"[-0.075031, 0.089462, -0.101114, 0.423437, -0.589029, -0.047897, -0.112057, -0.139918, 0.066054, -0.095679, -0.346665, -0.139956, -0.109144, -0.004428, 0.182593, -0.319681, -0.163376, 0.724351, -0.814095, -0.8381, -0.141496, -0.0203, 0.122084, 0.125384, 0.161816, 0.139702, 0.134858, 0.120043, 0.121447, 0.170877, 0.106087, 0.093295, 0.099758, 0.087565, 0.08915]"
CC(C)([NH3+])Cc1cc(Cl)cc(CC(C)(C)[NH3+])c1O,"[-0.432804, 0.392611, -0.432804, -0.534064, -0.25903, 0.019292, -0.214242, 0.136187, -0.155848, -0.214242, 0.019292, -0.25903, 0.392611, -0.432804, -0.432804, -0.534064, 0.202916, -0.507055, 0.135051, 0.135051, 0.135051, 0.135051, 0.135051, 0.135051, 0.409951, 0.409951, 0.409951, 0.120091, 0.120091, 0.134318, 0.134318, 0.120091, 0.120091, 0.135051, 0.135051, 0.135051, 0.135051, 0.135051, 0.135051, 0.409951, 0.409951, 0.409951, 0.416566]"
CCOC(=O)C(C)Sc1nnc(C(F)(F)F)n1-c1ccccc1,"[-0.374231, 0.128162, -0.298048, 0.619043, -0.569134, -0.069915, -0.35568, -0.032755, 0.229327, -0.307506, -0.263018, 0.04759, 0.742008, -0.23367, -0.23367, -0.23367, -0.061981, 0.139974, -0.163159, -0.075401, -0.086007, -0.075401, -0.163159, 0.12138, 0.12138, 0.12138, 0.076938, 0.076938, 0.12786, 0.130403, 0.130403, 0.130403, 0.146768, 0.121064, 0.117555, 0.121064, 0.146768]"
Clc1c(Cl)ccc(C2=CC(CO)COC2=O)c1,"[-0.108294, 0.098746, 0.08707, -0.111445, -0.130608, -0.121153, 0.093092, -0.126335, -0.037977, -0.059525, 0.103002, -0.633445, 0.050783, -0.313375, 0.617072, -0.624839, -0.188853, 0.142522, 0.12519, 0.139399, 0.103971, 0.057168, 0.063916, 0.453901, 0.079403, 0.089914, 0.150701]"
NC(=O)c1sc2c(c1N)C(c1ccccc1Cl)CC(=O)N2,"[-0.709956, 0.613481, -0.733231, -0.337804, 0.001516, 0.154233, -0.190332, 0.299474, -0.6008, 0.033007, 0.006421, -0.137066, -0.099021, -0.082585, -0.157736, 0.097805, -0.101845, -0.303025, 0.620637, -0.666837, -0.390921, 0.373003, 0.373003, 0.338288, 0.338288, 0.096273, 0.125721, 0.112293, 0.117056, 0.131549, 0.147346, 0.147346, 0.384417]"
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]"
Cc1c(-c2nccn2CC(N)=O)c(=O)n(-c2ccccc2)n1C,"[-0.402733, 0.247915, -0.328629, 0.293864, -0.536012, -0.036932, -0.118937, 0.011126, -0.18662, 0.6544, -0.662523, -0.702253, 0.458275, -0.623777, -0.126219, 0.157433, -0.180324, -0.078128, -0.111632, -0.079335, -0.173695, 0.027778, -0.253058, 0.154956, 0.154956, 0.154956, 0.1286, 0.155642, 0.139361, 0.139361, 0.360821, 0.360821, 0.128664, 0.114154, 0.110816, 0.114154, 0.128664, 0.134697, 0.134697, 0.134697]"
FC(F)(F)Cc1c(Br)ncnc1C(F)(F)F,"[-0.256088, 0.798206, -0.256088, -0.256088, -0.407893, 0.037163, 0.252141, -0.05111, -0.389482, 0.300552, -0.368585, 0.059051, 0.739788, -0.237998, -0.237998, -0.237998, 0.19098, 0.19098, 0.130467]"
Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1,"[-0.378524, 0.166272, -0.146887, -0.160009, 0.167159, -0.252512, 0.061063, 0.459285, -0.508771, -0.214406, -0.043391, 0.047022, -0.106884, -0.230588, 0.299616, -0.170625, -0.230588, -0.106884, 0.608023, -0.594938, -0.160009, -0.146887, 0.122262, 0.122262, 0.122262, 0.121814, 0.13291, 0.116902, 0.116902, 0.117498, 0.149216, 0.149216, 0.117498, 0.13291, 0.121814]"
Cn1c(Br)ccc1C1CC(=O)CC[NH2+]1,"[-0.229374, 0.014866, 0.095325, -0.09361, -0.251317, -0.238808, 0.034837, 0.119111, -0.344075, 0.56963, -0.579359, -0.307658, 0.020999, -0.222488, 0.129521, 0.129521, 0.129521, 0.15088, 0.155867, 0.118263, 0.161889, 0.161889, 0.157229, 0.157229, 0.114795, 0.114795, 0.365262, 0.365262]"
Nc1ncccc1NCc1cccc(Br)c1,"[-0.72234, 0.363194, -0.535666, 0.057214, -0.169063, -0.157427, 0.093017, -0.375044, -0.018478, 0.098246, -0.161225, -0.064507, -0.162466, 0.123554, -0.154334, -0.194592, 0.354104, 0.354104, 0.081693, 0.117516, 0.110415, 0.3102, 0.084817, 0.084817, 0.116414, 0.113718, 0.13159, 0.12053]"
Cc1c(Cl)ccc2c1NC(c1cccnc1)C1CC=CC21,"[-0.354497, -0.010237, 0.097264, -0.151141, -0.217381, -0.125166, -0.0311, 0.136531, -0.423415, 0.09463, 0.018579, -0.07262, -0.136975, 0.098743, -0.427818, 0.055867, -0.047415, -0.149856, -0.114548, -0.162666, -0.011872, 0.121654, 0.121654, 0.121654, 0.123046, 0.114382, 0.285589, 0.054079, 0.123052, 0.12943, 0.091328, 0.095275, 0.067565, 0.089334, 0.089334, 0.112878, 0.115484, 0.079358]"
CC(C)([NH3+])Cn1c(=O)ccc2cc(Br)ccc12,"[-0.434696, 0.373887, -0.43265, -0.524766, -0.141147, -0.104572, 0.504243, -0.649983, -0.259653, -0.037747, 0.019178, -0.170007, 0.096769, -0.139181, -0.103873, -0.176159, 0.151936, 0.136527, 0.136527, 0.136527, 0.136527, 0.136527, 0.136527, 0.406549, 0.406549, 0.406549, 0.130994, 0.130994, 0.156341, 0.14016, 0.150265, 0.139076, 0.141782]"
Cc1ccc(C(=O)C(C[NH+](C)C)=[N+]2CCOCC2)cc1,"[-0.387426, 0.210233, -0.154873, -0.072511, -0.075113, 0.352774, -0.411457, 0.160799, -0.160946, 0.107374, -0.262043, -0.262043, 0.124455, -0.129254, 0.056358, -0.340774, 0.056358, -0.129254, -0.072511, -0.154873, 0.131872, 0.131872, 0.131872, 0.130182, 0.129112, 0.184759, 0.184759, 0.312167, 0.159085, 0.159085, 0.159085, 0.159085, 0.159085, 0.159085, 0.15917, 0.15917, 0.089412, 0.089412, 0.089412, 0.089412, 0.15917, 0.15917, 0.129112, 0.130182]"
O=C([O-])c1sc2ncccc2c1OCc1ccccc1,"[-0.823911, 0.717366, -0.769489, -0.223113, 0.018671, 0.173665, -0.428379, 0.114395, -0.158873, -0.031731, -0.076906, 0.20539, -0.280724, 0.032202, 0.05524, -0.141374, -0.094217, -0.104938, -0.094217, -0.141374, 0.100634, 0.131757, 0.117485, 0.080457, 0.080457, 0.111455, 0.105808, 0.107003, 0.105808, 0.111455]"
CC[NH2+]C1CC2CCCC(C1)N2C(C1CC1)C1CC1,"[-0.359124, 0.053234, -0.222931, 0.152628, -0.251694, 0.128689, -0.180331, -0.110704, -0.180331, 0.128689, -0.251694, -0.314324, 0.086916, -0.051116, -0.239946, -0.239946, -0.051116, -0.239946, -0.239946, 0.120847, 0.120847, 0.120847, 0.098362, 0.098362, 0.354761, 0.354761, 0.074337, 0.097003, 0.097003, 0.056028, 0.076024, 0.076024, 0.068114, 0.068114, 0.076024, 0.076024, 0.056028, 0.097003, 0.097003, 0.045811, 0.081332, 0.111376, 0.111376, 0.111376, 0.111376, 0.081332, 0.111376, 0.111376, 0.111376, 0.111376]"
Cc1cc(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(Cl)n1,"[-0.409241, 0.364141, -0.271429, 0.230082, -0.386988, -0.22217, 0.571803, -0.643326, -0.413125, 0.207969, -0.172265, -0.192432, 0.165387, -0.135772, -0.223215, -0.223215, -0.192432, -0.172265, 0.295585, -0.12072, -0.489936, 0.135858, 0.135858, 0.135858, 0.147117, 0.13653, 0.13653, 0.13653, 0.357571, 0.128944, 0.115921, 0.103664, 0.103664, 0.103664, 0.103664, 0.103664, 0.103664, 0.115921, 0.128944]"
Cc1ccccc1OCc1nc(C(C)(C)C(=O)[O-])cs1,"[-0.357851, 0.054862, -0.149799, -0.141007, -0.086545, -0.24572, 0.197853, -0.229799, 0.00275, 0.175441, -0.439486, 0.202569, 0.049554, -0.355698, -0.354499, 0.691203, -0.817196, -0.822755, -0.289059, 0.072418, 0.116739, 0.114378, 0.118891, 0.108831, 0.105138, 0.106641, 0.130615, 0.106435, 0.106941, 0.106588, 0.105861, 0.111085, 0.11667, 0.106084, 0.106683, 0.175184]"
CC(C(=O)[O-])=C(C)C(=O)NC[C@@H](CC(C)C)[NH+](C)C,"[-0.347975, -0.042076, 0.715774, -0.820404, -0.822966, -0.072885, -0.350295, 0.555304, -0.653557, -0.396222, -0.029889, 0.090943, -0.243772, 0.121093, -0.362547, -0.363205, 0.043426, -0.248614, -0.240553, 0.124759, 0.124759, 0.124759, 0.125459, 0.125459, 0.125459, 0.354218, 0.100582, 0.100582, 0.067906, 0.107593, 0.107593, 0.055056, 0.105316, 0.105316, 0.105316, 0.105316, 0.105316, 0.105316, 0.31749, 0.145809, 0.145809, 0.145809, 0.145809, 0.145809, 0.145809]"
CCc1nn(-c2cc(Oc3ccc(C)cc3)ncn2)c(N)c1C(N)=O,"[-0.311734, -0.132554, 0.243095, -0.421895, 0.00085, 0.377679, -0.381648, 0.494721, -0.251659, 0.23303, -0.204212, -0.139285, 0.148944, -0.375414, -0.139285, -0.204212, -0.525935, 0.299676, -0.440955, 0.392753, -0.610089, -0.39127, 0.649975, -0.713677, -0.735441, 0.102958, 0.102958, 0.102958, 0.102238, 0.102238, 0.167898, 0.141997, 0.117608, 0.119031, 0.119031, 0.119031, 0.117608, 0.141997, 0.104409, 0.357597, 0.357597, 0.380694, 0.380694]"
O=c1c2c(oc(-c3ccccc3)c1Cn1cnnc1)cc(OC)cc2,"[-0.595937, 0.426726, -0.175143, 0.275056, -0.172327, 0.24597, -0.002331, -0.121599, -0.084844, -0.092073, -0.084844, -0.121599, -0.207562, -0.036304, 0.024225, 0.102757, -0.371217, -0.371217, 0.102757, -0.332397, 0.306678, -0.217556, -0.135169, -0.241738, -0.034406, 0.12333, 0.113989, 0.114271, 0.113989, 0.12333, 0.118828, 0.118828, 0.156245, 0.156245, 0.173656, 0.1117, 0.1117, 0.1117, 0.144952, 0.12133]"
COc1cc(C)cc(C)c1-c1cn[nH]c(=O)c1CC#N,"[-0.129467, -0.215808, 0.237537, -0.316505, 0.20327, -0.371479, -0.265032, 0.157536, -0.376006, -0.158077, 0.078319, -0.013968, -0.202576, -0.172858, 0.497774, -0.684467, -0.056437, -0.195987, 0.389691, -0.540532, 0.107883, 0.107883, 0.107883, 0.134877, 0.120987, 0.120987, 0.120987, 0.1172, 0.122168, 0.122168, 0.122168, 0.131981, 0.371329, 0.163287, 0.163287]"
O=C(NCCCn1cncc1)C(=O)c1ccccc1,"[-0.652143, 0.469708, -0.36441, 0.041365, -0.179639, -0.041485, 0.046219, 0.092371, -0.553821, -0.046591, -0.129451, 0.352172, -0.48712, -0.046018, -0.090856, -0.093646, -0.057292, -0.093646, -0.090856, 0.356906, 0.078786, 0.078786, 0.097124, 0.097124, 0.102379, 0.102379, 0.140255, 0.126393, 0.150681, 0.119926, 0.11972, 0.11503, 0.11972, 0.119926]"
Cc1ccc(S(=O)(=O)n2cnc(Cl)n2)cc1,"[-0.388663, 0.210228, -0.149153, -0.061227, -0.146694, 1.124855, -0.525751, -0.542934, -0.062615, 0.175274, -0.497982, 0.375385, -0.049774, -0.376946, -0.054774, -0.147943, 0.13185, 0.13185, 0.13185, 0.136787, 0.131935, 0.185721, 0.131935, 0.136787]"
[NH3+]CCCn1c(N2CC[NH2+]CC2)nc2cccnc12,"[-0.443386, 0.051045, -0.18604, 0.00635, -0.129844, 0.403857, -0.258509, -0.05335, -0.031048, -0.192711, -0.031269, -0.054662, -0.580248, 0.123139, -0.10021, -0.167936, 0.086199, -0.408412, 0.240743, 0.399237, 0.403663, 0.397809, 0.096856, 0.094602, 0.093608, 0.093544, 0.087528, 0.090579, 0.114725, 0.078769, 0.119757, 0.113541, 0.388217, 0.371022, 0.114278, 0.118553, 0.078134, 0.119312, 0.135184, 0.127229, 0.090148]"
O=S(=O)(NCc1ccccc1)N1CCCC1C(F)(F)F,"[-0.627372, 1.258858, -0.627372, -0.546775, 0.006054, 0.076252, -0.146534, -0.095413, -0.103596, -0.095413, -0.146534, -0.321707, -0.009828, -0.138238, -0.152877, -0.061137, 0.731774, -0.252634, -0.252634, -0.252634, 0.365426, 0.075781, 0.075781, 0.117262, 0.107975, 0.106415, 0.107975, 0.117262, 0.08266, 0.08266, 0.088583, 0.088583, 0.100445, 0.100445, 0.140506]"
O=c1c2ccccc2c2ccccc2c(=O)n1CCn1ccnc1,"[-0.54828, 0.534871, -0.099957, -0.099262, -0.089263, -0.07214, -0.130612, 0.045492, 0.045492, -0.130612, -0.07214, -0.089263, -0.099262, -0.099957, 0.534871, -0.54828, -0.230662, -0.035918, -0.070027, 0.03284, -0.122027, -0.041883, -0.546162, 0.099178, 0.123557, 0.120825, 0.118947, 0.124641, 0.124641, 0.118947, 0.120825, 0.123557, 0.104734, 0.104734, 0.1114, 0.1114, 0.153257, 0.126273, 0.145232]"
CS(=O)(=O)Nc1cc(Cl)c(OC2CC2)cn1,"[-0.573838, 1.342332, -0.655772, -0.655772, -0.581708, 0.416075, -0.284802, 0.106841, -0.083227, 0.132502, -0.270621, 0.162442, -0.267265, -0.267265, 0.011416, -0.452707, 0.223434, 0.223434, 0.223434, 0.380229, 0.160744, 0.081337, 0.128109, 0.128109, 0.128109, 0.128109, 0.116321]"
O(c1c2c(ccc1)[C@]1(O)[C@H]2CCCCC1)C[C@@H](O)C[NH2+]C(C)(C)C,"[-0.27576, 0.217571, -0.089488, -0.049695, -0.145028, -0.085032, -0.228743, 0.315607, -0.664609, -0.06605, -0.134975, -0.119285, -0.124422, -0.111033, -0.22014, -0.0147, 0.197694, -0.603192, -0.069357, -0.264426, 0.390128, -0.427664, -0.431463, -0.423484, 0.110788, 0.106156, 0.131916, 0.450072, 0.082253, 0.074721, 0.07162, 0.063876, 0.070197, 0.0622, 0.067509, 0.066326, 0.065901, 0.094564, 0.092297, 0.078241, 0.092764, 0.058142, 0.431695, 0.132158, 0.115916, 0.338706, 0.361582, 0.132229, 0.134718, 0.133799, 0.130615, 0.140313, 0.136316, 0.136123, 0.1371, 0.126733]"
COC(=O)CC1=C(C(=O)OC)Sc2ccccc2N1,"[-0.131687, -0.261471, 0.662954, -0.598506, -0.370458, 0.272889, -0.304081, 0.62187, -0.596157, -0.264492, -0.126162, -0.055567, -0.019832, -0.132174, -0.115416, -0.091523, -0.197014, 0.192611, -0.358319, 0.115029, 0.115029, 0.115029, 0.168909, 0.168909, 0.113832, 0.113832, 0.113832, 0.12843, 0.113558, 0.111563, 0.142039, 0.352541]"
Cc1ccc(NC(=O)CC2Sc3nnc(C)n3NC2=O)cc1,"[-0.371588, 0.139301, -0.151454, -0.201768, 0.234117, -0.412551, 0.6039, -0.618977, -0.296818, -0.098738, -0.010719, 0.177349, -0.375108, -0.405293, 0.343899, -0.426015, 0.057204, -0.313049, 0.558073, -0.574012, -0.201768, -0.151454, 0.115873, 0.115873, 0.115873, 0.112003, 0.124899, 0.355961, 0.152752, 0.152752, 0.150866, 0.161358, 0.161358, 0.161358, 0.377645, 0.124899, 0.112003]"
CCC1(CC)CCN(C(=O)C2CC=CC[NH2+]C2C)C1,"[-0.325111, -0.127674, 0.126526, -0.127674, -0.325111, -0.191417, -0.021751, -0.155892, 0.505332, -0.658088, -0.160037, -0.14345, -0.076189, -0.16797, 0.015027, -0.231988, 0.189147, -0.409738, -0.075994, 0.101464, 0.101464, 0.101464, 0.07184, 0.07184, 0.07184, 0.07184, 0.101464, 0.101464, 0.101464, 0.094344, 0.094344, 0.07899, 0.07899, 0.105983, 0.102089, 0.102089, 0.105227, 0.109059, 0.112664, 0.112664, 0.368541, 0.368541, 0.089594, 0.129352, 0.129352, 0.129352, 0.077367, 0.077367]"
C=CC[C@]1([NH3+])c2ccccc2C[C@@H]1[NH+]1CCCCC1,"[-0.322388, -0.023154, -0.243821, 0.223819, -0.489713, -0.050859, -0.113651, -0.107116, -0.087066, -0.153894, 0.094093, -0.23553, 0.034307, -0.034705, -0.049358, -0.147208, -0.12849, -0.147208, -0.049358, 0.136557, 0.136557, 0.107087, 0.135662, 0.135662, 0.39956, 0.39956, 0.39956, 0.116639, 0.110441, 0.106741, 0.120984, 0.124774, 0.124774, 0.132532, 0.321204, 0.124261, 0.124261, 0.093336, 0.093336, 0.07631, 0.07631, 0.093336, 0.093336, 0.124261, 0.124261]"
C=CCN1C(=[NH2+])[C@H](c2c(F)cccc2F)N=C1CC,"[-0.318266, -0.059913, -0.044327, -0.153281, 0.423674, -0.542375, 0.049612, -0.188694, 0.286855, -0.145386, -0.253886, -0.020095, -0.254588, 0.280115, -0.137935, -0.502361, 0.382525, -0.172832, -0.30441, 0.143143, 0.143143, 0.111133, 0.130207, 0.130207, 0.411737, 0.411737, 0.173426, 0.157594, 0.129676, 0.157594, 0.123698, 0.123698, 0.109526, 0.109526, 0.109526]"
CC(C)(C)OC(=O)CC1CC(CC#N)OC(C)(C)O1,"[-0.433781, 0.448909, -0.433781, -0.433781, -0.354659, 0.677561, -0.582306, -0.364242, 0.240907, -0.293882, 0.233967, -0.255426, 0.405718, -0.569796, -0.40926, 0.545186, -0.470438, -0.470438, -0.414038, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.126439, 0.148829, 0.148829, 0.038328, 0.116981, 0.116981, 0.050257, 0.172118, 0.172118, 0.138531, 0.138531, 0.138531, 0.138531, 0.138531, 0.138531]"
COc1cc(Br)c(OC)c(C(=O)[O-])c1OC,"[-0.12545, -0.214798, 0.167804, -0.259485, 0.025175, -0.113387, 0.168801, -0.266928, -0.107694, -0.223745, 0.72601, -0.790643, -0.796701, 0.128384, -0.275731, -0.120032, 0.108385, 0.108385, 0.108385, 0.146258, 0.101075, 0.101075, 0.101075, 0.101261, 0.101261, 0.101261]"
CC(C)c1nnc2c3ccccc3nc(N3CCCC3)n12,"[-0.355976, 0.04286, -0.350808, 0.292526, -0.35862, -0.392685, 0.283497, -0.066377, -0.095428, -0.100148, -0.06958, -0.169201, 0.220792, -0.471552, 0.455141, -0.241488, -0.015829, -0.140404, -0.139981, -0.013634, -0.166752, 0.104476, 0.113365, 0.11807, 0.072772, 0.102823, 0.119199, 0.112542, 0.116563, 0.120461, 0.117698, 0.129407, 0.071629, 0.089325, 0.077687, 0.084755, 0.079964, 0.07207, 0.069414, 0.081425]"
CCOC(=O)c1c(Br)cccc1OC,"[-0.3627, 0.125986, -0.290227, 0.630053, -0.607268, -0.236002, 0.11368, -0.10342, -0.180651, -0.028953, -0.235586, 0.268952, -0.207052, -0.13389, 0.12011, 0.12011, 0.12011, 0.075887, 0.075887, 0.134515, 0.122822, 0.141732, 0.111968, 0.111968, 0.111968]"
Oc1ccc(CCNc2c(O)c3c4c(c2)=[N+](C)CCC=4C=N3)cc1,"[-0.589825, 0.32952, -0.235619, -0.133672, 0.067205, -0.197141, 0.024638, -0.259137, 0.225953, 0.248316, -0.416817, 0.033316, -0.127362, 0.242856, -0.38445, 0.043609, -0.24821, -0.034163, -0.167834, 0.075834, 0.067932, -0.44732, -0.128937, -0.254056, 0.476707, 0.129814, 0.113502, 0.102637, 0.097902, 0.083025, 0.091001, 0.346691, 0.477552, 0.144727, 0.128275, 0.139675, 0.131477, 0.086397, 0.1083, 0.106582, 0.119648, 0.128094, 0.113946, 0.139411]"
CC(C)C(NC1=[NH+]C(=O)C2C(=N1)N=CN2Cc1ccccc1)C(=O)[O-],"[-0.365331, 0.095446, -0.365331, -0.02034, -0.326121, 0.584885, -0.464533, 0.601583, -0.514263, -0.161714, 0.450503, -0.533361, -0.534165, 0.261109, 0.006497, -0.080576, 0.062528, -0.14938, -0.091651, -0.099875, -0.091651, -0.14938, 0.683756, -0.790383, -0.785847, 0.110116, 0.110116, 0.110116, 0.057648, 0.110116, 0.110116, 0.110116, 0.091623, 0.361229, 0.410901, 0.234593, 0.172285, 0.118097, 0.118097, 0.11367, 0.10937, 0.106342, 0.10937, 0.11367]"
CNC1=NC2=NC(=O)C(Br)=C(O)C2S1,"[-0.166387, -0.239123, 0.386033, -0.570402, 0.485604, -0.635787, 0.615775, -0.643146, -0.254453, -0.054945, 0.350621, -0.439009, -0.185053, -0.055113, 0.12005, 0.12005, 0.12005, 0.37186, 0.449966, 0.223408]"
O=C1c2ccccc2C(O)N1COc1cccc(F)c1,"[-0.628059, 0.525728, -0.091788, -0.080131, -0.095802, -0.069029, -0.119321, -0.007721, 0.314854, -0.619267, -0.276172, 0.16868, -0.287571, 0.30564, -0.277161, -0.030692, -0.282056, 0.324689, -0.170013, -0.367368, 0.12027, 0.118578, 0.117863, 0.127715, 0.080153, 0.451452, 0.090285, 0.090285, 0.137027, 0.116691, 0.141443, 0.170799]"
Cc1ccccc1-n1c(SC(C)C(N)=O)nnc1-c1ccncc1,"[-0.367978, 0.099943, -0.146722, -0.080434, -0.087714, -0.163679, 0.080806, -0.091178, 0.198662, -0.065302, -0.064027, -0.342903, 0.625957, -0.676398, -0.693466, -0.276746, -0.35232, 0.25051, 0.059933, -0.161084, 0.117278, -0.411875, 0.117278, -0.161084, 0.126927, 0.126927, 0.126927, 0.121053, 0.11367, 0.116966, 0.145014, 0.138637, 0.124339, 0.124339, 0.124339, 0.357089, 0.357089, 0.144689, 0.099923, 0.099923, 0.144689]"
Cc1c(CCC(=O)[O-])c(C)n2c(nc3ccccc23)c1C#N,"[-0.381201, 0.167412, -0.081045, -0.132069, -0.288589, 0.752584, -0.870876, -0.817723, 0.248956, -0.412675, -0.065479, 0.305364, -0.60021, 0.175537, -0.174073, -0.088601, -0.111146, -0.166491, 0.086216, -0.149505, 0.346401, -0.522139, 0.13501, 0.145011, 0.147104, 0.088019, 0.089671, 0.115474, 0.11377, 0.152188, 0.15703, 0.158572, 0.129271, 0.10897, 0.113481, 0.125782]"
[NH3+]Cc1cc(F)cc(I)n1,"[-0.420099, -0.026598, 0.27837, -0.325775, 0.374209, -0.146475, -0.305823, 0.240377, -0.095428, -0.39951, 0.392276, 0.392276, 0.392276, 0.136399, 0.136399, 0.187355, 0.189774]"
CCOC(=O)c1cnn2c1NC(C)CC2C(F)F,"[-0.365233, 0.12312, -0.289104, 0.615381, -0.653639, -0.323859, 0.030752, -0.406329, 0.027366, 0.310279, -0.396892, 0.229863, -0.387764, -0.243214, 0.001373, 0.402382, -0.230263, -0.230263, 0.117521, 0.117521, 0.117521, 0.0655, 0.0655, 0.138118, 0.336914, 0.048271, 0.122389, 0.122389, 0.122389, 0.116221, 0.116221, 0.109344, 0.070225]"
Cc1ccc2c(c1C)CCNC2c1c[nH]c(=O)c(Cl)c1,"[-0.367953, 0.092317, -0.174412, -0.162873, -0.029386, 0.014375, 0.043461, -0.36375, -0.188306, 0.019149, -0.517156, 0.106125, -0.034951, 0.060082, -0.274754, 0.507387, -0.726408, -0.018123, -0.105297, -0.123358, 0.115763, 0.115763, 0.115763, 0.106281, 0.109568, 0.11683, 0.11683, 0.11683, 0.090002, 0.090002, 0.065056, 0.065056, 0.285549, 0.077499, 0.123545, 0.380162, 0.153332]"
O=C([O-])c1onc(Br)c1-c1ccncc1,"[-0.748222, 0.669835, -0.794737, 0.069735, -0.02825, -0.28245, 0.155768, -0.010666, -0.079613, 0.134704, -0.171708, 0.112351, -0.427949, 0.117424, -0.190137, 0.14139, 0.095972, 0.095309, 0.141244]"
O=C1C(=O)C(Cc2ccc(C#N)cc2)C1[NH2+]CCC(C)(C)C,"[-0.359951, 0.340603, 0.374222, -0.38344, -0.144074, -0.186708, 0.131852, -0.144819, -0.099269, 0.021747, 0.328728, -0.530993, -0.101564, -0.143795, -0.016711, -0.191263, 0.004212, -0.222204, 0.273467, -0.392882, -0.392394, -0.38836, 0.169536, 0.11959, 0.115196, 0.128949, 0.136031, 0.132512, 0.139683, 0.167801, 0.36532, 0.361782, 0.117869, 0.09794, 0.093457, 0.096297, 0.108714, 0.108671, 0.112686, 0.109306, 0.107738, 0.112306, 0.108474, 0.106915, 0.106822]"
[n+]1(C)c2n(cc1-c1ccc(C=NNC(=N)N)cc1)CCCC2,"[0.018394, -0.231514, 0.2611, 0.005445, -0.143901, 0.069184, 0.038027, -0.124858, -0.123656, 0.063124, 0.015484, -0.208185, -0.304116, 0.655312, -0.982806, -0.767098, -0.128912, -0.120339, -0.023264, -0.155656, -0.110654, -0.225209, 0.137284, 0.141858, 0.139537, 0.190898, 0.128318, 0.114848, 0.119704, 0.331874, 0.357547, 0.391911, 0.375588, 0.123208, 0.120189, 0.110477, 0.100791, 0.09025, 0.104119, 0.08518, 0.095856, 0.133985, 0.130675]"
COc1ccc(C(=CC(=O)[O-])C2CC[NH2+]CC2)c(Cl)c1,"[-0.12989, -0.240476, 0.278205, -0.220585, -0.097153, -0.036553, 0.064368, -0.326025, 0.755678, -0.816052, -0.839964, -0.001721, -0.185146, 0.001927, -0.19479, 0.001927, -0.185146, 0.135957, -0.11803, -0.305764, 0.109106, 0.109106, 0.109106, 0.132896, 0.119617, 0.146742, 0.072579, 0.091969, 0.091969, 0.100606, 0.100606, 0.370449, 0.370449, 0.100606, 0.100606, 0.091969, 0.091969, 0.148888]"
Cn1cnc(CNC(=O)C(C)(c2ccccc2)c2ccccc2)n1,"[-0.260794, 0.222152, 0.099861, -0.555286, 0.325963, -0.036318, -0.388352, 0.542511, -0.646215, -0.003279, -0.371064, 0.058355, -0.142377, -0.096343, -0.110125, -0.096343, -0.142377, 0.058355, -0.142377, -0.096343, -0.110125, -0.096343, -0.142377, -0.443921, 0.13639, 0.13639, 0.13639, 0.168544, 0.110816, 0.110816, 0.330465, 0.123636, 0.123636, 0.123636, 0.10799, 0.106745, 0.106751, 0.106745, 0.10799, 0.10799, 0.106745, 0.106751, 0.106745, 0.10799]"
O=C1c2c3c(oc2[C@H](O)[C@@H](OC)[C@@H]1OC)c(O)ccc3,"[-0.519911, 0.448998, -0.211845, 0.016471, 0.070534, -0.147962, 0.199485, 0.123124, -0.605959, 0.085985, -0.309583, -0.137147, -0.001739, -0.293502, -0.132085, 0.251177, -0.544695, -0.250053, -0.080623, -0.165943, 0.100308, 0.447214, 0.083549, 0.114479, 0.094044, 0.104071, 0.114304, 0.108823, 0.090837, 0.088658, 0.482691, 0.147799, 0.11536, 0.113135]"
CCOC(=O)c1cc2[nH]c(=O)cc(C(F)F)n2n1,"[-0.365388, 0.124152, -0.264821, 0.592698, -0.61054, 0.060988, -0.343457, 0.309514, -0.393181, 0.611172, -0.667945, -0.317076, 0.114326, 0.392933, -0.206133, -0.206133, 0.104321, -0.354507, 0.120113, 0.120113, 0.120113, 0.076286, 0.076286, 0.19953, 0.420582, 0.19308, 0.092973]"
CCC(C)Sc1cnc(C(C)C)nc1C(=O)[O-],"[-0.320665, -0.107007, 0.093192, -0.367148, -0.190139, -0.04727, 0.131848, -0.43641, 0.419313, 0.031584, -0.349639, -0.349639, -0.488937, 0.157539, 0.65027, -0.760262, -0.791278, 0.103726, 0.103726, 0.103726, 0.078013, 0.078013, 0.075818, 0.114033, 0.114033, 0.114033, 0.115509, 0.067867, 0.109359, 0.109359, 0.109359, 0.109359, 0.109359, 0.109359]"
O=C1N(CC#N)NC(=C)N1c1ccc(OCc2ccccc2)cc1,"[-0.621277, 0.58933, -0.122722, -0.097084, 0.367225, -0.515183, -0.367677, 0.350653, -0.577583, -0.230309, 0.158269, -0.14927, -0.200782, 0.271139, -0.278487, 0.025231, 0.055903, -0.14647, -0.094926, -0.10272, -0.093707, -0.146376, -0.226746, -0.125819, 0.159187, 0.168774, 0.341635, 0.179795, 0.167762, 0.136411, 0.137277, 0.082714, 0.081542, 0.114764, 0.108609, 0.108814, 0.107287, 0.116138, 0.139253, 0.129425]"
Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1N,"[-0.239224, 0.15359, -0.437634, -0.08221, 0.772059, -0.256374, -0.252102, -0.252456, -0.174618, 0.073366, -0.106771, -0.230652, 0.294378, -0.172719, -0.2278, -0.10205, 0.281673, -0.687104, 0.130694, 0.130694, 0.130694, 0.115726, 0.147168, 0.147168, 0.115726, 0.364389, 0.364389]"
CNc1nsc(C(=O)c2ccc(Cl)cc2)c1N,"[-0.159114, -0.357095, 0.30943, -0.528812, 0.081197, -0.274129, 0.435831, -0.58089, -0.032469, -0.091079, -0.154836, 0.1615, -0.147353, -0.154836, -0.091079, 0.234248, -0.557221, 0.100085, 0.100085, 0.100085, 0.346682, 0.123702, 0.140277, 0.140277, 0.123702, 0.365907, 0.365907]"
COc1ccc(C(=O)OCCC(C)(C)OC)cc1N,"[-0.134758, -0.200483, 0.173717, -0.226514, -0.104149, -0.100349, 0.601046, -0.64103, -0.277254, 0.0848, -0.254723, 0.386011, -0.434977, -0.434977, -0.361759, -0.123442, -0.208028, 0.188611, -0.708224, 0.108725, 0.108725, 0.108725, 0.135207, 0.11679, 0.073468, 0.073468, 0.098391, 0.098391, 0.125829, 0.125829, 0.125829, 0.125829, 0.125829, 0.125829, 0.09211, 0.09211, 0.09211, 0.128968, 0.34716, 0.34716]"
Fc1c(=O)c2c(=O)c(C([O-])=O)c[nH]c2[nH]c1N1CCC1,"[-0.110404, -0.002405, 0.387191, -0.640253, -0.305846, 0.460876, -0.646001, -0.282275, 0.733803, -0.821374, -0.822359, 0.096398, -0.287307, 0.389085, -0.351284, 0.234303, -0.233649, -0.022639, -0.172555, -0.018886, 0.160766, 0.38498, 0.380265, 0.074348, 0.077477, 0.092999, 0.096087, 0.072868, 0.075793]"
CCCCN(C)c1ccc2nc(CC(=O)[O-])cn2c1,"[-0.328324, -0.069404, -0.151525, -0.042788, -0.14732, -0.2269, 0.130459, -0.163077, -0.179828, 0.272228, -0.667832, 0.237624, -0.336793, 0.754748, -0.843052, -0.837743, -0.229456, 0.09952, -0.156803, 0.097888, 0.097888, 0.097888, 0.064969, 0.064969, 0.07561, 0.07561, 0.076578, 0.076578, 0.106725, 0.106725, 0.106725, 0.128591, 0.146054, 0.128714, 0.128714, 0.166268, 0.139771]"
CN(C)c1cc(OC2CC2)c(OC(C)(C)C)cn1,"[-0.219784, -0.130033, -0.219784, 0.335084, -0.362543, 0.229784, -0.247639, 0.173187, -0.270359, -0.270359, 0.082043, -0.321625, 0.430198, -0.43219, -0.43219, -0.43219, 0.016537, -0.495444, 0.102981, 0.102981, 0.102981, 0.102981, 0.102981, 0.102981, 0.148206, 0.068006, 0.1257, 0.1257, 0.1257, 0.1257, 0.125116, 0.125116, 0.125116, 0.125116, 0.125116, 0.125116, 0.125116, 0.125116, 0.125116, 0.10436]"
CCCCOC(=O)C1C(=O)CCc2nc3c(c(=O)n(C)c(=O)n3C)n21,"[-0.328665, -0.069025, -0.160133, 0.073544, -0.266646, 0.593592, -0.557148, -0.12989, 0.500197, -0.507841, -0.261039, -0.20906, 0.352108, -0.550621, 0.282805, -0.170782, 0.496805, -0.601737, -0.188237, -0.19649, 0.598599, -0.652215, -0.110649, -0.204797, -0.028167, 0.09971, 0.09971, 0.09971, 0.066328, 0.066328, 0.083977, 0.083977, 0.079403, 0.079403, 0.177144, 0.158122, 0.158122, 0.141804, 0.141804, 0.124914, 0.124914, 0.124914, 0.128402, 0.128402, 0.128402]"
CCc1nc2ccccc2c(=O)n1NCCc1ccccc1,"[-0.305606, -0.180069, 0.363113, -0.49439, 0.235329, -0.173821, -0.059054, -0.106286, -0.075435, -0.139777, 0.49459, -0.636618, -0.055165, -0.341759, -0.012, -0.187335, 0.112532, -0.163612, -0.097295, -0.117495, -0.097295, -0.163612, 0.103561, 0.103561, 0.103561, 0.124371, 0.124371, 0.128494, 0.118565, 0.118659, 0.113905, 0.285737, 0.069868, 0.069868, 0.097581, 0.097581, 0.112024, 0.105673, 0.105984, 0.105673, 0.112024]"
O=C([O-])C(Nc1ccccn1)(c1ccccc1)c1ccccc1,"[-0.763377, 0.659781, -0.772559, 0.063881, -0.45089, 0.403194, -0.232486, -0.011133, -0.204027, 0.111767, -0.525777, 0.040095, -0.130094, -0.098683, -0.11036, -0.098683, -0.130094, 0.040095, -0.130094, -0.098683, -0.11036, -0.098683, -0.130094, 0.271187, 0.119331, 0.11471, 0.12126, 0.091265, 0.10522, 0.106924, 0.105467, 0.106924, 0.10522, 0.10522, 0.106924, 0.105467, 0.106924, 0.10522]"
COC1(C)OC(C)(n2cnc3c(Cl)ncnc23)C(C)(O)C1(C)O,"[-0.119445, -0.313217, 0.409912, -0.460481, -0.398192, 0.372045, -0.445757, -0.147549, 0.225517, -0.49215, 0.014904, 0.284558, -0.087363, -0.478515, 0.274998, -0.434179, 0.309481, 0.235359, -0.421986, -0.566599, 0.213091, -0.423263, -0.595082, 0.093186, 0.093186, 0.093186, 0.141246, 0.141246, 0.141246, 0.143217, 0.143217, 0.143217, 0.143603, 0.106849, 0.132318, 0.132318, 0.132318, 0.445161, 0.127039, 0.127039, 0.127039, 0.437279]"
CC(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.409086, 0.257413, -0.646205, 0.119179, -0.307971, 0.041754, -0.142003, -0.128497, -0.101174, -0.189489, 0.132756, -0.274605, 1.151823, -0.56633, -0.56633, -0.132772, -0.069046, -0.0835, -0.049934, -0.0835, -0.069046, 0.123482, 0.123482, 0.123482, 0.06682, 0.432144, 0.165981, 0.117239, 0.106226, 0.108035, 0.112046, 0.130017, 0.127131, 0.12333, 0.127131, 0.130017]"
CCc1cccc(S(=O)(=O)Nc2ncccc2C#N)c1,"[-0.32398, -0.117713, 0.120771, -0.102322, -0.07596, -0.086994, -0.117106, 1.222898, -0.633488, -0.617454, -0.631163, 0.388053, -0.433089, 0.146621, -0.140846, -0.025126, -0.074429, 0.328432, -0.477852, -0.131184, 0.104877, 0.104877, 0.104877, 0.088321, 0.088321, 0.119853, 0.127176, 0.137297, 0.369992, 0.110132, 0.147392, 0.152742, 0.12607]"
N#Cc1[nH]c(=O)n(Cc2ccccc2)c1NCc1ccccc1,"[-0.588962, 0.320699, -0.07882, -0.402027, 0.628106, -0.708529, -0.177225, -0.048921, 0.066135, -0.148461, -0.090102, -0.102557, -0.090102, -0.148461, 0.263431, -0.364296, -0.02338, 0.075663, -0.148498, -0.093489, -0.104378, -0.093489, -0.148498, 0.402511, 0.114148, 0.114148, 0.112483, 0.108492, 0.107663, 0.108492, 0.112483, 0.317835, 0.076618, 0.076618, 0.116712, 0.10679, 0.107663, 0.10679, 0.116712]"
Cc1nnc(-c2sc(C)nc2-c2ccccc2)o1,"[-0.450604, 0.488252, -0.409276, -0.317601, 0.371055, -0.174434, 0.06226, 0.299605, -0.404998, -0.459516, 0.204277, 0.026929, -0.127467, -0.095704, -0.095063, -0.095704, -0.127467, -0.232744, 0.169084, 0.169084, 0.169084, 0.15497, 0.15497, 0.15497, 0.115718, 0.111841, 0.11092, 0.111841, 0.115718]"
CC(C)[NH+]1CCC([NH+]2CCCC(C3=NC(C4CC4)=[NH+]C(=O)C3)C2)CC1,"[-0.400649, 0.209162, -0.400649, -0.050562, -0.035881, -0.218846, 0.110299, -0.028038, -0.054097, -0.139158, -0.160249, -0.087521, 0.448761, -0.45462, 0.520009, -0.136701, -0.192436, -0.192436, -0.395, 0.67318, -0.531477, -0.444988, -0.070492, -0.218846, -0.035881, 0.129367, 0.129367, 0.129367, 0.08865, 0.129367, 0.129367, 0.129367, 0.326852, 0.124504, 0.124504, 0.125163, 0.125163, 0.105722, 0.32714, 0.124926, 0.124926, 0.094605, 0.094605, 0.106722, 0.106722, 0.158478, 0.14439, 0.147725, 0.147725, 0.147725, 0.147725, 0.386978, 0.247098, 0.247098, 0.118216, 0.118216, 0.125163, 0.125163, 0.124504, 0.124504]"
COc1ccc(-n2ncc(C(=O)[O-])c2Cl)cc1,"[-0.132818, -0.24207, 0.261668, -0.207505, -0.142597, 0.117905, 0.102464, -0.356099, 0.020676, -0.236754, 0.72841, -0.829424, -0.831749, 0.158417, -0.030917, -0.142597, -0.207505, 0.107722, 0.107722, 0.107722, 0.135242, 0.119309, 0.138229, 0.119309, 0.135242]"
[O-]C(=O)C1=C[C@@H]([NH+]2CC(CC)(CC)C2)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.817492, 0.710225, -0.819065, -0.005601, -0.217556, 0.085787, -0.001839, -0.103317, 0.114142, -0.133798, -0.324926, -0.136169, -0.324783, -0.10544, 0.052474, -0.466923, 0.657326, -0.667779, -0.493542, 0.15318, -0.442322, -0.21565, 0.13004, 0.123721, 0.335971, 0.133504, 0.105294, 0.082295, 0.076316, 0.104046, 0.101194, 0.10684, 0.079281, 0.081862, 0.105905, 0.102021, 0.1066, 0.132169, 0.132735, 0.115197, 0.356016, 0.15187, 0.167241, 0.166796, 0.110795, 0.347142, 0.40591, 0.39331, 0.11413, 0.134867]"
Cc1nc(CS(=O)(=O)c2n[nH]c(-c3cccs3)n2)cs1,"[-0.402485, 0.286656, -0.4795, 0.251382, -0.366245, 1.135632, -0.637906, -0.637906, 0.116277, -0.292868, -0.119467, 0.32813, -0.094747, -0.123561, -0.113388, -0.171262, 0.10252, -0.44665, -0.262075, 0.058894, 0.14913, 0.14913, 0.14913, 0.191714, 0.191714, 0.381362, 0.151929, 0.138109, 0.173773, 0.192577]"
CNS(=O)(=O)CC1=CC2C(CC[NH+](C)C)=CN=C2C=C1,"[-0.152643, -0.519447, 1.250696, -0.674823, -0.667621, -0.379407, 0.096021, -0.117133, -0.099875, 0.056676, -0.191681, -0.034746, 0.071811, -0.241993, -0.244738, -0.052948, -0.490511, 0.275993, -0.185007, -0.095119, 0.103908, 0.123914, 0.087497, 0.363305, 0.18499, 0.184635, 0.129049, 0.183453, 0.114654, 0.115045, 0.11623, 0.107862, 0.339738, 0.142531, 0.146976, 0.138638, 0.141323, 0.142307, 0.147881, 0.12628, 0.136141, 0.12014]"
CCCc1ccc(Br)c2nnc(C(N)=O)c(N)c12,"[-0.328804, -0.071995, -0.181838, 0.10713, -0.137773, -0.102655, 0.048287, -0.142019, 0.13896, -0.30701, -0.167771, -0.099821, 0.593903, -0.690239, -0.689515, 0.299801, -0.559501, -0.089256, 0.100461, 0.100461, 0.100461, 0.071128, 0.071128, 0.103468, 0.103468, 0.130061, 0.14244, 0.378613, 0.378613, 0.349907, 0.349907]"
COC(=O)C1=C(C)NC(=O)C12C(C(=O)OC)=C(N)Oc1ccccc12,"[-0.12976, -0.248589, 0.606811, -0.619319, -0.323468, 0.357532, -0.414191, -0.408966, 0.569723, -0.616685, 0.044127, -0.421441, 0.588116, -0.626072, -0.24479, -0.12521, 0.503949, -0.643322, -0.236827, 0.220853, -0.20476, -0.074817, -0.11466, -0.115148, -0.054046, 0.106572, 0.106572, 0.106572, 0.149065, 0.149065, 0.149065, 0.39014, 0.106572, 0.106572, 0.106572, 0.379306, 0.379306, 0.146417, 0.115293, 0.11412, 0.119751]"
CC(C)N(C)C(=O)NC1CC(=O)N(C)C1c1ccc(F)cc1,"[-0.390865, 0.220512, -0.390865, -0.243222, -0.214278, 0.636989, -0.728165, -0.476131, 0.167427, -0.340896, 0.547479, -0.704669, -0.115862, -0.209486, 0.014241, 0.018867, -0.105483, -0.227817, 0.294058, -0.171459, -0.227817, -0.105483, 0.11526, 0.11526, 0.11526, 0.049497, 0.11526, 0.11526, 0.11526, 0.113309, 0.113309, 0.113309, 0.337059, 0.06877, 0.147314, 0.147314, 0.11484, 0.11484, 0.11484, 0.091948, 0.119274, 0.148232, 0.148232, 0.119274]"
CC1(C)CCC[NH+]1C(C)(C[NH3+])CCc1ccccc1,"[-0.429885, 0.334667, -0.429885, -0.20964, -0.132708, -0.05271, -0.139519, 0.263537, -0.453876, -0.065055, -0.418178, -0.222301, -0.176745, 0.107971, -0.160996, -0.097263, -0.117272, -0.097263, -0.160996, 0.138224, 0.138224, 0.138224, 0.138224, 0.138224, 0.138224, 0.105689, 0.105689, 0.092465, 0.092465, 0.12636, 0.12636, 0.329416, 0.15086, 0.15086, 0.15086, 0.131207, 0.131207, 0.398131, 0.398131, 0.398131, 0.107357, 0.107357, 0.092089, 0.092089, 0.112536, 0.105647, 0.105686, 0.105647, 0.112536]"
O=C([O-])c1c(C(F)(F)F)nc2scc(-c3cccs3)n12,"[-0.747186, 0.667782, -0.793776, -0.017063, -0.075966, 0.778534, -0.255525, -0.255525, -0.255525, -0.486573, 0.231235, 0.102184, -0.26338, 0.159246, -0.047445, -0.104102, -0.124648, -0.18371, 0.057188, -0.03091, 0.210207, 0.136741, 0.132651, 0.165566]"
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]"
[NH3+]C(C(=O)[O-])c1ccnn1-c1ccc(C(F)(F)F)cc1,"[-0.436592, -0.009479, 0.676768, -0.788143, -0.750779, 0.080146, -0.265542, 0.02457, -0.36682, 0.104998, 0.162052, -0.167956, -0.066538, -0.147945, 0.766508, -0.255384, -0.255788, -0.2639, -0.066201, -0.152905, 0.402996, 0.388917, 0.386824, 0.132215, 0.169973, 0.140789, 0.154608, 0.136236, 0.138532, 0.127842]"
O=C(NC1CC1)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1,"[-0.633793, 0.491505, -0.36929, 0.145326, -0.255072, -0.255072, 0.282862, -0.479313, 0.388499, -0.177611, -0.3167, 1.138769, -0.6654, -0.6654, -0.152491, -0.04232, -0.218075, 0.330275, -0.157832, -0.218075, -0.04232, -0.280923, -0.05927, 0.362818, 0.090193, 0.127605, 0.127605, 0.127605, 0.127605, 0.137632, 0.137632, 0.177619, 0.177619, 0.139187, 0.169708, 0.169708, 0.139187]"
Cc1ccc(C(C)NC(=O)NCCNc2ncccc2C#N)cc1,"[-0.375487, 0.151457, -0.162566, -0.14308, 0.033925, 0.179697, -0.389563, -0.506734, 0.692775, -0.770274, -0.453448, 0.008394, -0.002088, -0.365096, 0.37903, -0.45397, 0.148527, -0.207181, -0.023448, -0.137933, 0.343504, -0.539631, -0.14308, -0.162566, 0.118072, 0.118072, 0.118072, 0.111682, 0.113167, 0.074504, 0.114954, 0.114954, 0.114954, 0.33029, 0.331156, 0.076453, 0.076453, 0.081766, 0.081766, 0.329192, 0.096445, 0.133875, 0.138166, 0.113167, 0.111682]"
O=C1O[C@H]2[C@H](C1=C)[C@@H](O)[C@H]1[C@@](O)(C)CC[C@@H](OC(=O)C)[C@]1(C)C2,"[-0.613647, 0.606576, -0.329098, 0.18814, -0.155752, -0.030799, -0.258735, 0.232915, -0.555653, -0.18346, 0.391776, -0.680915, -0.431749, -0.205917, -0.189882, 0.143368, -0.292371, 0.722387, -0.648442, -0.510707, 0.132538, -0.386899, -0.248559, 0.07229, 0.116852, 0.154572, 0.177662, 0.032546, 0.413, 0.078074, 0.430333, 0.122506, 0.111159, 0.117747, 0.090475, 0.094592, 0.096618, 0.096114, 0.054624, 0.174919, 0.17182, 0.154877, 0.113697, 0.112349, 0.111617, 0.096916, 0.109527]"
C#CCC(O)c1cccc(OCc2ccccc2)c1,"[-0.42756, 0.027377, -0.183812, 0.230332, -0.631472, 0.057175, -0.179141, -0.061407, -0.251321, 0.27547, -0.288154, 0.02969, 0.055594, -0.146315, -0.093594, -0.10326, -0.093594, -0.146315, -0.271647, 0.279535, 0.1285, 0.1285, 0.043978, 0.43118, 0.101295, 0.11195, 0.129868, 0.079296, 0.079296, 0.11485, 0.106884, 0.108981, 0.106884, 0.11485, 0.136104]"
Cc1ccn2c(NC(=O)c3cc(F)ccc3Br)nnc2c1,"[-0.380023, 0.209146, -0.20028, 0.029394, -0.078311, 0.41097, -0.453763, 0.598029, -0.607636, -0.065136, -0.23397, 0.30625, -0.162099, -0.197122, -0.099374, 0.065671, -0.105713, -0.384496, -0.426683, 0.310911, -0.259966, 0.1309, 0.1309, 0.1309, 0.148218, 0.148465, 0.381352, 0.185647, 0.160895, 0.145057, 0.161869]"
C[NH+](C)C(CNc1nccn2nnnc12)c1cccs1,"[-0.251873, 0.050383, -0.249443, 0.044364, -0.035908, -0.319852, 0.324651, -0.382191, 0.048127, -0.129869, 0.19359, -0.201263, -0.098237, -0.313331, 0.135076, -0.046087, -0.155277, -0.116718, -0.185608, 0.068954, 0.136788, 0.15168, 0.150031, 0.233905, 0.149237, 0.136995, 0.150309, 0.133481, 0.132563, 0.110039, 0.360783, 0.147408, 0.176541, 0.148745, 0.134865, 0.167142]"
Clc1c2c3n(c(=S)[nH]c3cc1)CC[N@@H+](CC=C(C)C)[C@@H]2C,"[-0.099914, 0.109238, -0.092543, 0.04977, -0.084141, 0.384338, -0.711325, -0.308275, 0.152267, -0.141322, -0.161783, -0.042391, -0.082842, -0.042048, -0.017958, -0.249875, 0.213291, -0.384697, -0.384375, 0.16295, -0.397994, 0.400318, 0.15454, 0.137366, 0.124654, 0.11008, 0.150248, 0.143648, 0.326072, 0.123852, 0.114508, 0.112831, 0.122355, 0.123689, 0.126274, 0.11947, 0.118079, 0.120098, 0.1198, 0.135748, 0.119171, 0.126829]"
COc1c(C)cc(C(C)(O)C[NH+]2CCC[NH2+]CC2)c(C)c1C,"[-0.128205, -0.281008, 0.119163, 0.056906, -0.355335, -0.197612, -0.07119, 0.356298, -0.429114, -0.588695, -0.165475, 0.004517, -0.058085, -0.188375, -0.013061, -0.205836, -0.0498, -0.097221, 0.071274, -0.373365, 0.004782, -0.356879, 0.100064, 0.100064, 0.100064, 0.117875, 0.117875, 0.117875, 0.12139, 0.134358, 0.134358, 0.134358, 0.423972, 0.133553, 0.133553, 0.291614, 0.135893, 0.135893, 0.120561, 0.120561, 0.108245, 0.108245, 0.377475, 0.377475, 0.141727, 0.141727, 0.154373, 0.154373, 0.117236, 0.117236, 0.117236, 0.119029, 0.119029, 0.119029]"
S(CCn1c2c(nc1N1CC[NH+](C)CC1)cccc2)CC,"[-0.188334, -0.171535, -0.017183, -0.11893, 0.08981, 0.160315, -0.614558, 0.40313, -0.227944, -0.04766, -0.066316, 0.037575, -0.243948, -0.058009, -0.061361, -0.173663, -0.120651, -0.108608, -0.181194, -0.078545, -0.31632, 0.104961, 0.126203, 0.097014, 0.101967, 0.111712, 0.08307, 0.12772, 0.13516, 0.34139, 0.15225, 0.138743, 0.143321, 0.099254, 0.136818, 0.093761, 0.128043, 0.123933, 0.105822, 0.107963, 0.126464, 0.098045, 0.090055, 0.113345, 0.103477, 0.113436]"
CC(C)(C)OC(=O)N(Cc1ccco1)c1ccccn1,"[-0.431298, 0.457575, -0.431298, -0.431298, -0.355578, 0.716435, -0.657446, -0.275064, -0.085303, 0.181796, -0.246645, -0.208887, 0.004673, -0.145749, 0.352375, -0.216062, -0.012648, -0.159092, 0.115804, -0.464103, 0.126651, 0.126651, 0.126651, 0.126651, 0.126651, 0.126651, 0.126651, 0.126651, 0.126651, 0.121764, 0.121764, 0.161878, 0.14679, 0.131006, 0.127973, 0.121696, 0.124756, 0.094329]"
CCCn1nnc(N2CC(C(=O)OC)CC2=O)n1,"[-0.318161, -0.093074, -0.075282, 0.290666, -0.143317, -0.37179, 0.415622, -0.19271, -0.026018, -0.114244, 0.623815, -0.594232, -0.245259, -0.133693, -0.298809, 0.600792, -0.614269, -0.42599, 0.104155, 0.104882, 0.108284, 0.082259, 0.080761, 0.122199, 0.117934, 0.090298, 0.106591, 0.141987, 0.112325, 0.122652, 0.110122, 0.156095, 0.155408]"
COC(=O)C12CC3C[NH2+]CC3C1CN(C(=O)OCc1ccccc1)C2,"[-0.13103, -0.241702, 0.59673, -0.592316, -0.024392, -0.200137, -0.011463, -0.036993, -0.193039, -0.037448, -0.050453, -0.056069, -0.057159, -0.222314, 0.676527, -0.675958, -0.293407, 0.035044, 0.069148, -0.150501, -0.093495, -0.107842, -0.093495, -0.150501, -0.067485, 0.114987, 0.114987, 0.114987, 0.108313, 0.108313, 0.079755, 0.11256, 0.11256, 0.370876, 0.370876, 0.113822, 0.113822, 0.066196, 0.087335, 0.097542, 0.097542, 0.092161, 0.092161, 0.114252, 0.106539, 0.104774, 0.106539, 0.114252, 0.097302, 0.097302]"
Fc1c(C2=NO[C@@H](C#N)C2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.148167, 0.289716, -0.122313, 0.233244, -0.273111, -0.173427, 0.160238, 0.302977, -0.474141, -0.265324, -0.071293, -0.207649, 0.24902, -0.204236, 0.696719, -0.642949, -0.34117, 0.178824, -0.05287, -0.405505, 0.664154, -0.751278, -0.49264, -0.08491, -0.333182, 0.149327, 0.152611, 0.152611, 0.131243, 0.127424, 0.086841, 0.109952, 0.109952, 0.350529, 0.161768, 0.161768, 0.161768, 0.118203, 0.118203, 0.177075]"
Clc1c(C[NH+]2C(C3=NCCO3)C[NH+](C)CC2)cccc1,"[-0.094378, 0.098772, 0.003484, -0.098833, -0.028942, -0.008687, 0.379452, -0.50854, -0.011697, 0.049071, -0.280076, -0.105786, 0.041858, -0.245281, -0.080906, -0.078867, -0.121383, -0.099767, -0.063961, -0.157889, 0.110252, 0.171895, 0.308532, 0.177803, 0.104753, 0.093811, 0.085265, 0.092402, 0.171193, 0.148112, 0.343243, 0.149859, 0.14559, 0.156242, 0.157549, 0.15446, 0.15292, 0.169362, 0.140598, 0.117912, 0.122178, 0.138425]"
CN1CC2(CCCN(c3nnc(C4CC4)o3)C2)OC1=O,"[-0.209754, -0.160602, -0.121414, 0.28891, -0.214611, -0.136694, -0.017788, -0.154809, 0.479752, -0.48391, -0.386554, 0.386284, -0.112358, -0.211397, -0.211217, -0.251749, -0.114257, -0.367672, 0.690753, -0.688153, 0.117471, 0.117471, 0.117471, 0.109318, 0.109318, 0.107024, 0.107024, 0.097013, 0.097013, 0.082651, 0.082651, 0.12692, 0.124025, 0.124025, 0.124025, 0.124025, 0.114897, 0.114897]"
CCC(C)C(=O)N1CCCC(C(=O)N(C)c2ncccc2C#N)C1,"[-0.32977, -0.090958, -0.055336, -0.345375, 0.506519, -0.664032, -0.163021, -0.042707, -0.144549, -0.141095, -0.128536, 0.538335, -0.636317, -0.208478, -0.222465, 0.319099, -0.412457, 0.14378, -0.130003, -0.023908, -0.068768, 0.331839, -0.477585, -0.044003, 0.102126, 0.102126, 0.102126, 0.072311, 0.072311, 0.082686, 0.11057, 0.11057, 0.11057, 0.090392, 0.090392, 0.090247, 0.090247, 0.08717, 0.08717, 0.106882, 0.129251, 0.129251, 0.129251, 0.115444, 0.145991, 0.15552, 0.088595, 0.088595]"
CCOC(=O)C1CCCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)C1,"[-0.366716, 0.123639, -0.29675, 0.629262, -0.618756, -0.14506, -0.134459, -0.143604, -0.019129, -0.220634, 0.4793, -0.57781, 0.283532, -0.196622, -0.122517, -0.122131, -0.121027, -0.200457, -0.249645, 0.380957, -0.52125, 0.627519, -0.626336, -0.465183, -0.043994, 0.119005, 0.119005, 0.119005, 0.071554, 0.071554, 0.112769, 0.087008, 0.087008, 0.088399, 0.088399, 0.071896, 0.071896, 0.089988, 0.089988, 0.071627, 0.071627, 0.06948, 0.06948, 0.071627, 0.071627, 0.089988, 0.089988, 0.210158, 0.386173, 0.089309, 0.089309]"
COc1ccnc2sc(C(=O)c3ccccc3)c(N)c12,"[-0.137117, -0.236783, 0.302872, -0.283224, 0.155566, -0.447945, 0.202749, -0.014233, -0.271378, 0.43194, -0.598028, -0.026268, -0.113611, -0.094361, -0.08424, -0.094361, -0.113611, 0.321867, -0.581329, -0.188689, 0.111388, 0.111388, 0.111388, 0.165194, 0.105364, 0.109594, 0.111992, 0.110692, 0.111992, 0.109594, 0.355798, 0.355798]"
CCOC(=O)c1cc2c(nc1C)C=CC1N=C(C)C(C)=C21,"[-0.363271, 0.118979, -0.265879, 0.619844, -0.624966, -0.172928, -0.071894, -0.004094, 0.254984, -0.473122, 0.33902, -0.416417, -0.196856, -0.067297, 0.124758, -0.575276, 0.328502, -0.411991, 0.031554, -0.352476, -0.042442, 0.119578, 0.119578, 0.119578, 0.073856, 0.073856, 0.130806, 0.134232, 0.134232, 0.134232, 0.128576, 0.12438, 0.118485, 0.143273, 0.143273, 0.143273, 0.126687, 0.126687, 0.126687]"
C[NH+](CCO)COc1ccccc1C(=O)N1CCC([NH3+])CC1,"[-0.248943, 0.000903, -0.097119, 0.102251, -0.631162, 0.115488, -0.262955, 0.208729, -0.196543, -0.064304, -0.103089, -0.093804, -0.146275, 0.500804, -0.653273, -0.154409, -0.013909, -0.220099, 0.210991, -0.48266, -0.220099, -0.013909, 0.145289, 0.145289, 0.145289, 0.330296, 0.131459, 0.131459, 0.080687, 0.080687, 0.43769, 0.123405, 0.123405, 0.149659, 0.117627, 0.117261, 0.127848, 0.090008, 0.090008, 0.107944, 0.107944, 0.077249, 0.402327, 0.402327, 0.402327, 0.107944, 0.107944, 0.090008, 0.090008]"
Cc1nnc(C2C[NH+](C)CC[NH2+]2)n1-c1ccccc1,"[-0.426398, 0.372154, -0.411643, -0.321551, 0.20664, 0.054113, -0.120336, 0.049887, -0.251138, -0.08494, -0.027468, -0.199633, -0.112177, 0.154757, -0.167609, -0.073772, -0.087918, -0.073772, -0.167609, 0.157562, 0.157562, 0.157562, 0.131352, 0.159056, 0.159056, 0.342891, 0.15059, 0.15059, 0.15059, 0.150637, 0.150637, 0.143743, 0.143743, 0.369311, 0.369311, 0.148024, 0.117226, 0.113718, 0.117226, 0.148024]"
Cc1ccc2c(c1)NC1(CC(C)(C)[NH2+]C(C)(C)C1)C(=O)N2,"[-0.367103, 0.153274, -0.181889, -0.182116, 0.122332, 0.146822, -0.251102, -0.465866, 0.169433, -0.272664, 0.36848, -0.429468, -0.429468, -0.33683, 0.36848, -0.429468, -0.429468, -0.272664, 0.502202, -0.614053, -0.400158, 0.115426, 0.115426, 0.115426, 0.111245, 0.128638, 0.128863, 0.325572, 0.118211, 0.118211, 0.133776, 0.133776, 0.133776, 0.133776, 0.133776, 0.133776, 0.364212, 0.364212, 0.133776, 0.133776, 0.133776, 0.133776, 0.133776, 0.133776, 0.118211, 0.118211, 0.384115]"
CCC(=O)OC1=C(C(=O)OC)N(CC)S(=O)(=O)c2ccccc21,"[-0.300849, -0.241177, 0.660026, -0.580855, -0.2934, 0.063679, -0.026941, 0.589963, -0.537384, -0.229226, -0.138487, -0.228541, 0.036028, -0.355873, 1.172357, -0.607108, -0.607108, -0.157027, -0.073824, -0.091901, -0.050854, -0.118273, 0.049691, 0.110623, 0.110623, 0.110623, 0.135226, 0.135226, 0.124534, 0.124534, 0.124534, 0.103826, 0.103826, 0.117665, 0.117665, 0.117665, 0.14563, 0.129882, 0.128447, 0.126553]"
Cc1cccc(S(=O)(=O)Cc2csc(Br)c2)c1,"[-0.379744, 0.174945, -0.129894, -0.07834, -0.095912, -0.117395, 1.131782, -0.667809, -0.667809, -0.348974, 0.133408, -0.233752, 0.10473, 0.006061, -0.058227, -0.221098, -0.148583, 0.125761, 0.125761, 0.125761, 0.12617, 0.123227, 0.128214, 0.183597, 0.183597, 0.182884, 0.161861, 0.129781]"
O=C(OCCC[N+]1(C)C(C)CCCC1)c1ccccc1,"[-0.624705, 0.601245, -0.272736, 0.076167, -0.187582, -0.077203, 0.159233, -0.283068, 0.137357, -0.399442, -0.179954, -0.126014, -0.143249, -0.07603, -0.083582, -0.0861, -0.09918, -0.06718, -0.093757, -0.093647, 0.085467, 0.087327, 0.106053, 0.103137, 0.122478, 0.118476, 0.154072, 0.147979, 0.154399, 0.089426, 0.12874, 0.126929, 0.138069, 0.084676, 0.099926, 0.074968, 0.087716, 0.084803, 0.099934, 0.121337, 0.121194, 0.114162, 0.117895, 0.114652, 0.114254, 0.121359]"
CC(C)(C)OCc1c(F)ccc(C(C)(C)[NH3+])c1F,"[-0.433853, 0.422886, -0.416755, -0.437603, -0.357017, 0.063703, -0.173483, 0.273079, -0.149313, -0.246192, -0.09807, -0.134562, 0.378051, -0.43302, -0.430694, -0.51478, 0.244509, -0.121151, 0.120866, 0.120866, 0.120866, 0.120866, 0.120866, 0.120866, 0.120866, 0.120866, 0.120866, 0.071308, 0.071308, 0.153444, 0.146326, 0.137065, 0.137065, 0.137065, 0.137065, 0.137065, 0.137065, 0.403897, 0.403897, 0.403897]"
O=S(=O)(NC(CO)c1ccco1)c1ccc(C(F)(F)F)nc1,"[-0.6263, 1.213003, -0.6263, -0.589003, 0.10381, 0.072327, -0.605382, 0.169026, -0.2525, -0.200913, 0.002694, -0.150989, -0.145276, 0.009573, -0.120984, 0.073038, 0.734189, -0.245452, -0.245452, -0.245452, -0.329336, 0.132902, 0.339407, 0.073864, 0.062841, 0.062841, 0.436249, 0.149979, 0.150831, 0.12893, 0.15856, 0.17897, 0.130306]"
CCOc1cccc2c1C=CC1(CC[NH+](C(C)C(=O)[O-])C1)O2,"[-0.366427, 0.123452, -0.25501, 0.242943, -0.295541, -0.043742, -0.275397, 0.262469, -0.148845, -0.092866, -0.219271, 0.319908, -0.230834, -0.023654, -0.009238, 0.020369, -0.379523, 0.673639, -0.780766, -0.795082, -0.13649, -0.286289, 0.116519, 0.116519, 0.116519, 0.064012, 0.064012, 0.123306, 0.112707, 0.133576, 0.117084, 0.144164, 0.117524, 0.117524, 0.111658, 0.111658, 0.332709, 0.124507, 0.131349, 0.131349, 0.131349, 0.139077, 0.139077]"
O=S1(=O)N=C(c2ccccc2)N=C(c2ccccc2)O1,"[-0.543545, 1.343245, -0.537807, -0.604968, 0.496053, -0.018277, -0.090798, -0.097662, -0.06239, -0.096312, -0.093649, -0.545924, 0.519375, -0.043634, -0.083767, -0.098924, -0.058995, -0.093823, -0.092101, -0.371616, 0.110284, 0.118718, 0.112336, 0.117524, 0.115198, 0.118209, 0.121873, 0.117506, 0.116675, 0.127196]"
O=c1n([C@H]2O[C@H](CO)C(CO)=C2)cc(C)c(=O)[nH]1,"[-0.67803, 0.669148, -0.180982, 0.308727, -0.376269, 0.12794, 0.070597, -0.630545, 0.030113, 0.097159, -0.609795, -0.272085, 0.034047, -0.08508, -0.344822, 0.568541, -0.651982, -0.471705, 0.066535, 0.080459, 0.067668, 0.067668, 0.442535, 0.074997, 0.074997, 0.438462, 0.156153, 0.147825, 0.124786, 0.124786, 0.124786, 0.403366]"
Clc1scc2c1Oc1c(cccc1)N=C2N1CC[NH+](C)CC1,"[-0.027208, -0.067458, 0.135985, -0.181151, -0.106536, 0.153464, -0.245255, 0.166742, 0.130758, -0.162244, -0.107341, -0.09202, -0.194104, -0.476051, 0.353797, -0.182289, -0.05449, -0.07173, 0.041837, -0.246464, -0.071534, -0.060581, 0.187915, 0.125215, 0.112422, 0.112154, 0.13458, 0.08822, 0.10527, 0.129319, 0.130579, 0.337196, 0.143191, 0.140061, 0.148573, 0.131784, 0.129776, 0.112891, 0.094726]"
C=CCn1c(=O)nc(N)c2c3c(sc12)COC(C)(C)C3,"[-0.328174, -0.066554, -0.015761, -0.151693, 0.669391, -0.730644, -0.703849, 0.51898, -0.608691, -0.214151, 0.060702, -0.083351, 0.043275, 0.133455, 0.058128, -0.366757, 0.390553, -0.432302, -0.432302, -0.263257, 0.143159, 0.143159, 0.110008, 0.10791, 0.10791, 0.378974, 0.378974, 0.081775, 0.081775, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.125478, 0.118244, 0.118244]"
O=C(C#Cc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCC1,"[-0.663314, 0.565977, -0.253139, 0.009112, 0.091075, -0.122059, -0.198554, 0.178446, 0.162005, -0.22894, -0.265576, 0.222708, -0.255584, -0.157405, -0.248872, 0.762396, -0.25346, -0.25346, -0.25346, 0.128918, -0.193519, -0.120914, -0.193519, 0.128034, 0.157981, 0.160943, 0.092693, 0.092693, 0.164472, 0.164472, 0.050627, 0.094242, 0.094242, 0.076125, 0.076125, 0.094242, 0.094242]"
O=C(NC1CC[NH2+]CC1)C1=Cc2c(ccc(C#N)c2)OC1C,"[-0.672762, 0.551948, -0.426361, 0.176382, -0.21825, -0.00032, -0.199649, 0.000869, -0.224823, -0.12642, -0.11369, -0.015933, 0.265581, -0.213146, -0.073178, -0.002395, 0.333251, -0.550677, -0.123554, -0.262378, 0.238499, -0.40483, 0.339515, 0.057332, 0.114753, 0.109812, 0.105266, 0.104732, 0.386649, 0.361499, 0.104232, 0.10618, 0.107812, 0.108732, 0.157429, 0.154204, 0.136167, 0.153323, 0.065182, 0.130666, 0.126679, 0.131675]"
Nc1ncnc(C(F)(F)F)c1-c1ccccc1F,"[-0.629213, 0.468371, -0.52171, 0.301206, -0.472704, 0.058731, 0.748628, -0.246295, -0.246295, -0.246295, -0.109856, -0.064103, -0.108191, -0.117699, -0.059039, -0.227649, 0.257434, -0.157915, 0.38288, 0.38288, 0.099658, 0.126561, 0.114126, 0.117559, 0.148932]"
CCC1COC(C)C[NH+]1C(CC(=O)[O-])C(F)(F)F,"[-0.318889, -0.141817, 0.065033, 0.008418, -0.348581, 0.234742, -0.407268, -0.125122, -0.040174, -0.048974, -0.343757, 0.742581, -0.797731, -0.842654, 0.723942, -0.239417, -0.216912, -0.239345, 0.107889, 0.107889, 0.107889, 0.087087, 0.087087, 0.115575, 0.095705, 0.095705, 0.055803, 0.12631, 0.12631, 0.12631, 0.153276, 0.153276, 0.323122, 0.160602, 0.153043, 0.153043]"
CC(C)(C#N)N(C(=O)c1cc(Br)ccc1Cl)C1CC1,"[-0.416117, 0.304658, -0.416117, 0.304609, -0.519201, -0.232378, 0.507545, -0.602699, -0.073485, -0.14514, 0.113122, -0.129796, -0.112487, -0.129511, 0.121104, -0.09577, 0.088581, -0.241007, -0.241007, 0.14456, 0.14456, 0.14456, 0.14456, 0.14456, 0.14456, 0.161352, 0.144636, 0.151053, 0.07164, 0.129763, 0.129763, 0.129763, 0.129763]"
CN(C)c1ccc(C(C)(O)C(F)(F)F)cc1F,"[-0.228966, -0.114583, -0.231496, 0.060908, -0.173075, -0.128674, 0.004605, 0.201658, -0.422198, -0.613306, 0.702269, -0.246421, -0.246895, -0.246396, -0.24962, 0.204851, -0.149465, 0.112356, 0.110621, 0.092246, 0.103855, 0.109509, 0.092084, 0.130203, 0.109342, 0.135699, 0.138265, 0.144098, 0.453578, 0.144948]"
N#CCc1cnc2c(Br)cc(F)cn12,"[-0.550389, 0.39123, -0.244591, 0.086175, -0.038192, -0.538486, 0.231445, 0.045959, -0.067247, -0.245088, 0.269603, -0.140955, -0.15441, 0.041135, 0.195647, 0.195647, 0.150315, 0.190279, 0.181922]"
CCn1c(=NC(=O)c2ccn(C)n2)sc2c(OC)ccc(OC)c12,"[-0.356108, 0.031812, -0.060878, 0.313051, -0.550939, 0.58648, -0.657656, 0.019414, -0.223792, -0.078043, 0.266166, -0.267322, -0.40029, 0.01938, -0.135729, 0.215328, -0.224185, -0.130465, -0.22331, -0.204234, 0.160031, -0.190732, -0.136068, 0.043884, 0.12519, 0.113386, 0.112631, 0.079105, 0.09185, 0.158982, 0.165303, 0.131214, 0.142418, 0.142721, 0.115624, 0.104161, 0.103839, 0.140199, 0.137913, 0.102108, 0.102702, 0.114859]"
Cc1cc(C)c(C)c(-c2nn(C)c(C)c2C[NH3+])c1C,"[-0.365552, 0.098217, -0.229178, 0.099519, -0.365472, 0.045276, -0.36839, -0.092725, 0.132528, -0.473615, 0.180976, -0.247278, 0.152716, -0.391069, -0.187739, 0.041752, -0.440561, 0.053509, -0.363313, 0.117342, 0.117342, 0.117342, 0.110026, 0.117342, 0.117342, 0.117342, 0.117416, 0.117416, 0.117416, 0.128615, 0.128615, 0.128615, 0.139759, 0.139759, 0.139759, 0.113668, 0.113668, 0.38979, 0.38979, 0.38979, 0.117416, 0.117416, 0.117416]"
O=C1N=C(N)[C@@H]2[C@H](Oc3c(ccc(O)c3)[C@H]2c2ccc(OC)cc2)N1,"[-0.770126, 0.740812, -0.736316, 0.549908, -0.582285, -0.222807, 0.334044, -0.301285, 0.237767, -0.093827, -0.082287, -0.282222, 0.352855, -0.575629, -0.35272, -0.035234, 0.033388, -0.117758, -0.221385, 0.261703, -0.254636, -0.128458, -0.221385, -0.117758, -0.506796, 0.369403, 0.369403, 0.146164, 0.055447, 0.110346, 0.140445, 0.476678, 0.15684, 0.082502, 0.116961, 0.129831, 0.106147, 0.106147, 0.106147, 0.129831, 0.116961, 0.373183]"
CCN(CC)c1ccc(NC(=O)S(=O)(=O)c2ccccc2)cc1,"[-0.359305, 0.021535, -0.135538, 0.021535, -0.359305, 0.192584, -0.217145, -0.164397, 0.184025, -0.346078, 0.378718, -0.570693, 0.983257, -0.609127, -0.609127, -0.110698, -0.077167, -0.085223, -0.051798, -0.085223, -0.077167, -0.164397, -0.217145, 0.110755, 0.110755, 0.110755, 0.072433, 0.072433, 0.072433, 0.072433, 0.110755, 0.110755, 0.110755, 0.118101, 0.131002, 0.3611, 0.132114, 0.128264, 0.123556, 0.128264, 0.132114, 0.131002, 0.118101]"
Nc1c(F)c(N2CC[NH2+]CC2)cc2c1c(=O)c(C(=O)[O-])cn2C1CC1,"[-0.617656, 0.217535, 0.041787, -0.129947, 0.112378, -0.19941, -0.05817, -0.027632, -0.189799, -0.027632, -0.05817, -0.343601, 0.192678, -0.223084, 0.414938, -0.642828, -0.280151, 0.733463, -0.824123, -0.824065, 0.035659, -0.044795, 0.081731, -0.245001, -0.245001, 0.34456, 0.34456, 0.095198, 0.095198, 0.113324, 0.113324, 0.373211, 0.373211, 0.113324, 0.113324, 0.095198, 0.095198, 0.123465, 0.149125, 0.090721, 0.12949, 0.12949, 0.12949, 0.12949]"
O=C1N(C)[C@H]2OCCC[C@]1([C@H](O)c1ccccc1)N(C)C2=O,"[-0.582561, 0.47211, -0.179942, -0.210767, 0.162886, -0.343555, 0.071503, -0.15922, -0.212941, 0.046684, 0.161568, -0.604722, 0.024463, -0.147264, -0.086531, -0.103883, -0.08895, -0.140982, -0.135437, -0.210272, 0.444639, -0.628664, 0.126706, 0.114567, 0.121349, 0.103725, 0.082356, 0.06657, 0.103368, 0.094121, 0.119945, 0.106583, 0.076544, 0.420896, 0.119246, 0.109833, 0.108202, 0.108985, 0.114949, 0.116302, 0.116395, 0.121198]"
Cc1cc(Cl)c(C(=O)Nc2c(N(C)C)nc[nH]c2=O)cc1C,"[-0.368878, 0.130935, -0.224102, 0.129287, -0.121941, -0.120552, 0.573483, -0.667702, -0.384607, -0.126595, 0.291472, -0.007835, -0.218863, -0.222011, -0.511011, 0.295056, -0.355697, 0.50116, -0.690418, -0.16353, 0.103962, -0.371107, 0.12365, 0.12365, 0.12365, 0.135269, 0.348105, 0.112739, 0.112739, 0.112739, 0.112739, 0.112739, 0.112739, 0.125354, 0.381102, 0.126478, 0.121935, 0.121935, 0.121935]"
O=C([O-])C1CCC(=O)N(C2CCCC2)C1c1cccs1,"[-0.841967, 0.714944, -0.810854, -0.169455, -0.114858, -0.262443, 0.543889, -0.681826, -0.22101, 0.152239, -0.183533, -0.11192, -0.11192, -0.183533, 0.090371, -0.035667, -0.163673, -0.1208, -0.193683, 0.067289, 0.084722, 0.091151, 0.091151, 0.122367, 0.122367, 0.057408, 0.075926, 0.075926, 0.064919, 0.064919, 0.064919, 0.064919, 0.075926, 0.075926, 0.078703, 0.136068, 0.127509, 0.163589]"
Cc1cc2c(cc1C)N(C(C)(C)C(=O)[O-])CC(C)(C(C)C)N2,"[-0.353479, 0.072205, -0.300277, 0.13696, 0.067539, -0.290858, 0.058646, -0.35281, -0.188037, 0.177973, -0.391452, -0.391452, 0.659572, -0.818194, -0.808333, -0.103639, 0.248921, -0.408109, 0.049658, -0.357166, -0.357166, -0.460306, 0.11188, 0.11188, 0.11188, 0.129838, 0.108964, 0.11188, 0.11188, 0.11188, 0.119717, 0.119717, 0.119717, 0.119717, 0.119717, 0.119717, 0.078334, 0.078334, 0.110645, 0.110645, 0.110645, 0.052657, 0.107372, 0.107372, 0.107372, 0.107372, 0.107372, 0.107372, 0.295931]"
CCC1CCC[NH+](CC(=O)Cc2ccccc2F)C1,"[-0.324232, -0.105593, 0.011806, -0.16625, -0.145248, -0.047962, 0.021933, -0.201114, 0.51315, -0.494743, -0.303404, 0.000112, -0.133747, -0.120117, -0.071506, -0.232687, 0.230749, -0.147978, -0.083018, 0.1006, 0.1006, 0.1006, 0.072354, 0.072354, 0.062486, 0.085591, 0.085591, 0.088818, 0.088818, 0.110662, 0.110662, 0.341429, 0.177406, 0.177406, 0.157417, 0.157417, 0.121653, 0.110026, 0.113927, 0.147773, 0.10813, 0.10813]"
C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,"[-0.24712, 0.027473, -0.031733, -0.201215, 0.077391, -0.068315, 0.014027, -0.135159, -0.100389, -0.101957, -0.14919, 0.074561, -0.2869, 0.508461, -0.597543, -0.198126, 0.103387, -0.135079, -0.170287, 0.09515, -0.201215, -0.031733, 0.141765, 0.141765, 0.141765, 0.345894, 0.119409, 0.119409, 0.114408, 0.114408, 0.116612, 0.109158, 0.109598, 0.115907, 0.132362, 0.132362, 0.17994, 0.153109, 0.114408, 0.114408, 0.119409, 0.119409]"
Fc1c(C(F)(F)F)cc(C2=N[C@H](C(=O)NO)CCO2)cc1,"[-0.145022, 0.319318, -0.253167, 0.784449, -0.253272, -0.253272, -0.253272, -0.073608, -0.037502, 0.416035, -0.539277, 0.056305, 0.513187, -0.629874, -0.247452, -0.461524, -0.218113, 0.082821, -0.270967, -0.037333, -0.212379, 0.138521, 0.100936, 0.353283, 0.442107, 0.111409, 0.111409, 0.085245, 0.085245, 0.119441, 0.166322]"
O=C(c1cc2c([nH]cc2)cc1)C1(Cc2ccccc2)C[NH2+]CCCC1,"[-0.51498, 0.447005, -0.062797, -0.156842, 0.022846, 0.161478, -0.293707, 0.000869, -0.304076, -0.186481, -0.137906, 0.024886, -0.227447, 0.10367, -0.147383, -0.088775, -0.09937, -0.087154, -0.14881, -0.05279, -0.188712, -0.005762, -0.152976, -0.124528, -0.193158, 0.092327, 0.377258, 0.122632, 0.137984, 0.129532, 0.113469, 0.110532, 0.107316, 0.110432, 0.104316, 0.105587, 0.105442, 0.115073, 0.10869, 0.116068, 0.362091, 0.38341, 0.09555, 0.103355, 0.096995, 0.094553, 0.074125, 0.083894, 0.084601, 0.077668]"
Cc1nnc(SCC(=O)N(C)c2ccccc2)n1-n1cccc1,"[-0.424636, 0.360062, -0.401569, -0.359979, 0.20329, -0.00674, -0.285345, 0.561571, -0.636229, -0.121871, -0.22607, 0.168924, -0.186212, -0.083866, -0.111846, -0.085813, -0.17722, -0.046607, 0.132548, -0.128057, -0.195898, -0.188115, -0.127713, 0.167014, 0.155474, 0.156541, 0.165357, 0.163828, 0.123638, 0.116467, 0.13307, 0.132784, 0.111233, 0.109472, 0.111624, 0.129591, 0.156134, 0.142512, 0.136536, 0.156114]"
OC(c1ccc2c(c1)COC2)c1c(F)cccc1Cl,"[-0.608825, 0.218869, 0.026706, -0.138612, -0.133541, 0.022205, 0.035158, -0.185402, 0.036327, -0.368599, 0.033124, -0.144512, 0.266074, -0.152074, -0.238728, -0.043837, -0.191686, 0.142921, -0.113661, 0.433188, 0.053456, 0.104654, 0.120263, 0.120438, 0.074526, 0.074526, 0.074513, 0.074513, 0.150185, 0.124893, 0.132938]"
CC(C)c1nc2sc3c(c2c(=O)n1C(C)C)C(C(=O)[O-])CCC3,"[-0.346427, 0.023749, -0.346427, 0.37283, -0.483278, 0.18133, -0.005278, -0.004084, 0.026331, -0.202397, 0.511703, -0.605194, -0.203162, 0.220768, -0.395558, -0.395558, -0.134848, 0.708239, -0.856717, -0.808636, -0.127926, -0.116532, -0.151033, 0.109816, 0.109816, 0.109816, 0.071307, 0.109816, 0.109816, 0.109816, 0.067725, 0.124174, 0.124174, 0.124174, 0.124174, 0.124174, 0.124174, 0.08548, 0.079317, 0.079317, 0.080105, 0.080105, 0.095406, 0.095406]"
O=C1c2ccccc2CS(=O)(=O)N1CC=Cc1ccccc1,"[-0.593911, 0.531686, -0.125914, -0.074459, -0.096881, -0.060459, -0.146885, 0.13423, -0.390636, 1.220665, -0.607062, -0.607062, -0.32139, 0.001756, -0.125823, -0.142953, 0.102089, -0.150418, -0.098353, -0.111955, -0.098353, -0.150418, 0.114112, 0.119642, 0.1201, 0.134973, 0.219891, 0.219891, 0.106662, 0.106662, 0.107149, 0.115543, 0.111856, 0.108356, 0.107456, 0.108356, 0.111856]"
O=C([O-])CCC(F)(OC(F)(F)F)C(F)(F)F,"[-0.856685, 0.755175, -0.816207, -0.275062, -0.237956, 0.367733, -0.17045, -0.474277, 0.987211, -0.256666, -0.256666, -0.256666, 0.646757, -0.219229, -0.219229, -0.219229, 0.116432, 0.116432, 0.13429, 0.13429]"
CCn1c(C(=O)[O-])nn(-c2ccccc2Cl)c1=O,"[-0.356145, 0.046003, -0.150962, 0.156834, 0.678551, -0.767947, -0.748862, -0.389716, -0.02558, 0.108115, -0.159723, -0.085897, -0.080216, -0.155094, 0.084483, -0.111366, 0.553854, -0.661355, 0.118113, 0.118113, 0.118113, 0.094226, 0.094226, 0.139646, 0.119883, 0.120246, 0.142455]"
CC1=NCCN1S(=O)(=O)c1cc(C)c(C)cc1Br,"[-0.437669, 0.470615, -0.585167, 0.022406, -0.025592, -0.35336, 1.169437, -0.601224, -0.606255, -0.178855, -0.119651, 0.110091, -0.371181, 0.159375, -0.376282, -0.193814, 0.117706, -0.085956, 0.152891, 0.152891, 0.152891, 0.090377, 0.090377, 0.090069, 0.090069, 0.137852, 0.127783, 0.127783, 0.127783, 0.132661, 0.132661, 0.132661, 0.146625]"
Brc1c(=O)[nH]c(N)nc1-c1c(F)cc(F)cc1F,"[-0.080054, -0.218159, 0.57763, -0.683431, -0.443564, 0.638029, -0.673373, -0.601212, 0.289413, -0.24995, 0.323022, -0.134822, -0.388248, 0.370344, -0.153579, -0.388248, 0.323022, -0.134822, 0.412753, 0.406667, 0.406667, 0.200957, 0.200957]"
OCCc1nc(-c2ccc3c(c2)OCCO3)cs1,"[-0.639416, 0.151556, -0.248761, 0.219995, -0.440822, 0.186345, 0.031643, -0.133711, -0.199545, 0.146662, 0.146701, -0.233243, -0.27258, 0.016983, 0.02004, -0.270545, -0.272982, 0.045111, 0.441898, 0.055939, 0.055939, 0.121069, 0.121069, 0.100315, 0.142077, 0.143945, 0.095157, 0.095157, 0.095157, 0.095157, 0.183692]"
COC(=O)C(C[NH3+])(Cc1ccccc1)Cc1ccccc1,"[-0.131665, -0.222096, 0.567502, -0.556654, -0.003773, 0.004705, -0.423182, -0.225395, 0.102031, -0.15391, -0.092068, -0.109681, -0.092068, -0.15391, -0.225395, 0.102031, -0.15391, -0.092068, -0.109681, -0.092068, -0.15391, 0.114395, 0.114395, 0.114395, 0.108315, 0.108315, 0.383747, 0.383747, 0.383747, 0.105624, 0.105624, 0.110274, 0.107039, 0.106178, 0.107039, 0.110274, 0.105624, 0.105624, 0.110274, 0.107039, 0.106178, 0.107039, 0.110274]"
Cc1ccc(C(O)C(C)n2nnc3ccccc23)cc1,"[-0.376542, 0.158859, -0.160782, -0.131678, 0.018845, 0.167739, -0.627475, 0.083867, -0.386356, 0.08755, -0.165191, -0.355029, 0.125819, -0.139894, -0.10276, -0.076718, -0.166777, 0.074534, -0.131678, -0.160782, 0.118713, 0.118713, 0.118713, 0.112683, 0.109872, 0.048506, 0.436401, 0.090098, 0.127189, 0.127189, 0.127189, 0.135817, 0.117229, 0.119368, 0.134214, 0.109872, 0.112683]"
CC(O)CNc1ncc(Br)c2c(N)ccc(F)c12,"[-0.419204, 0.290608, -0.663428, -0.047363, -0.375978, 0.394152, -0.472719, 0.032324, -0.007926, -0.146014, -0.0097, 0.239727, -0.698886, -0.17973, -0.229381, 0.247142, -0.154613, -0.169126, 0.128383, 0.128383, 0.128383, 0.025727, 0.43905, 0.072182, 0.072182, 0.302432, 0.102384, 0.339909, 0.339909, 0.138967, 0.152222]"
O(c1c(-c2occ(C[NH+]3C(C)C=CC3C)n2)cccc1)CC,"[-0.242529, 0.251936, -0.135884, 0.377419, -0.162501, -0.052512, 0.115218, -0.087502, -0.066854, 0.174843, -0.394159, -0.166596, -0.161014, 0.18175, -0.396417, -0.492392, -0.080235, -0.139122, -0.048943, -0.244297, 0.110895, -0.360055, 0.176895, 0.140832, 0.143044, 0.326744, 0.08864, 0.140019, 0.119191, 0.131794, 0.152494, 0.144087, 0.097704, 0.141415, 0.128703, 0.129437, 0.110827, 0.113169, 0.115471, 0.129801, 0.070307, 0.069499, 0.116212, 0.116588, 0.116076]"
CCC[NH+]1CCC(Cc2noc(C3C=CC[NH2+]3)n2)CC1,"[-0.320373, -0.109945, -0.051258, -0.01488, -0.039284, -0.188721, 0.047823, -0.252747, 0.381964, -0.31439, -0.088955, 0.366909, 0.074737, -0.180154, -0.106066, 0.006768, -0.223061, -0.508633, -0.188721, -0.039284, 0.10606, 0.10606, 0.10606, 0.08542, 0.08542, 0.111363, 0.111363, 0.336628, 0.115394, 0.115394, 0.101893, 0.101893, 0.060889, 0.132191, 0.132191, 0.168551, 0.169962, 0.154022, 0.126382, 0.126382, 0.380088, 0.380088, 0.101893, 0.101893, 0.115394, 0.115394]"
COc1c(Br)c2c(c(OC)c1OC)C[NH2+]CC2(C)C,"[-0.133998, -0.24419, 0.099175, -0.046125, -0.063921, -0.035818, -0.077589, 0.108832, -0.198049, -0.132295, 0.059031, -0.163057, -0.133275, -0.024058, -0.177433, -0.071756, 0.194784, -0.396842, -0.396842, 0.101119, 0.101119, 0.101119, 0.100846, 0.100846, 0.100846, 0.103876, 0.103876, 0.103876, 0.117814, 0.117814, 0.36842, 0.36842, 0.118388, 0.118388, 0.117776, 0.117776, 0.117776, 0.117776, 0.117776, 0.117776]"
BrC1=CC2=C(OC1(C)C)c1c(cccc1)C(=O)C2=O,"[-0.086954, 0.003203, -0.133514, -0.184014, 0.292897, -0.199731, 0.373273, -0.432915, -0.434346, -0.020084, -0.056895, -0.066648, -0.075686, -0.058303, -0.093183, 0.360842, -0.474478, 0.344681, -0.543973, 0.141155, 0.13811, 0.133423, 0.14498, 0.146082, 0.1338, 0.138067, 0.123988, 0.125779, 0.128242, 0.132199]"
Cc1c(C(C)(O)C2CCC[NH2+]2)c2ccccc2n1C,"[-0.387456, 0.18083, -0.234055, 0.347081, -0.445175, -0.613678, 0.070107, -0.178113, -0.142838, 0.009973, -0.204056, -0.019299, -0.141126, -0.148154, -0.122835, -0.196471, 0.094421, -0.028937, -0.222766, 0.132071, 0.132071, 0.132071, 0.131763, 0.131763, 0.131763, 0.427436, 0.09491, 0.098014, 0.098014, 0.091664, 0.091664, 0.100123, 0.100123, 0.351396, 0.351396, 0.101404, 0.10278, 0.103645, 0.117952, 0.120176, 0.120176, 0.120176]"
CCC1c2cc(Br)ccc2OC1C(=O)C1C=CC=N1,"[-0.324955, -0.095236, -0.045274, -0.010399, -0.17049, 0.087724, -0.159134, -0.133583, -0.190326, 0.215067, -0.276747, 0.053284, 0.459674, -0.463501, 0.015953, -0.102456, -0.157758, 0.152777, -0.466171, 0.104658, 0.104658, 0.104658, 0.076825, 0.076825, 0.082265, 0.134541, 0.132523, 0.144574, 0.087522, 0.157612, 0.141727, 0.14264, 0.120526]"
CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,"[-0.362437, 0.124154, -0.284859, 0.620651, -0.647107, -0.218165, -0.269472, 0.218223, -0.398727, -0.271869, 1.162877, -0.571423, -0.571423, -0.148611, -0.061831, -0.149458, 0.206492, -0.389877, -0.149458, -0.061831, 0.26356, -0.403955, 0.117123, 0.117123, 0.117123, 0.065243, 0.065243, 0.150818, 0.131724, 0.131724, 0.131724, 0.133365, 0.133126, 0.131362, 0.131362, 0.131362, 0.133126, 0.133365, 0.136545, 0.136545, 0.136545]"
CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2nc(C)cs2)c(C)c1,"[-0.50018, 0.690783, -0.700928, -0.426373, 0.297234, -0.268958, 0.220747, -0.390776, -0.279863, 1.223404, -0.605928, -0.605928, -0.547286, 0.374334, -0.566554, 0.298911, -0.384096, -0.333156, 0.017885, 0.220747, -0.390776, -0.268958, 0.167221, 0.167221, 0.167221, 0.369426, 0.152062, 0.13336, 0.13336, 0.13336, 0.387854, 0.1276, 0.1276, 0.1276, 0.179687, 0.13336, 0.13336, 0.13336, 0.152062]"
COc1nn(C)cc1-c1nnc(SCCc2ccccc2)n1C,"[-0.121283, -0.222439, 0.35117, -0.514801, 0.22119, -0.250963, -0.083413, -0.214315, 0.287829, -0.412593, -0.399873, 0.212639, -0.068779, -0.127974, -0.157494, 0.11077, -0.162677, -0.094581, -0.117796, -0.094581, -0.162677, -0.020494, -0.22126, 0.110807, 0.110807, 0.110807, 0.134223, 0.134223, 0.134223, 0.158498, 0.107517, 0.107517, 0.100604, 0.100604, 0.111481, 0.105884, 0.104819, 0.105884, 0.111481, 0.138338, 0.138338, 0.138338]"
O=C(N1C=CC(c2ccccc2)(c2ccccc2)C=C1)C[NH+](C)C,"[-0.589941, 0.518242, -0.088003, -0.007898, -0.181755, 0.092404, 0.055017, -0.142281, -0.096838, -0.11045, -0.094845, -0.143242, 0.057572, -0.146255, -0.09622, -0.109407, -0.091658, -0.144528, -0.186838, -0.029827, -0.210582, 0.103374, -0.243192, -0.24911, 0.113891, 0.128385, 0.100013, 0.107238, 0.105966, 0.108018, 0.110528, 0.10365, 0.107515, 0.105701, 0.105397, 0.105508, 0.124936, 0.141132, 0.179363, 0.183364, 0.329944, 0.140708, 0.151495, 0.148357, 0.137216, 0.144588, 0.153348]"
COC(=O)CC1=Nc2nnc(C(F)(F)F)n2C1=O,"[-0.131406, -0.248538, 0.661847, -0.590182, -0.388842, 0.269984, -0.363409, 0.420464, -0.285737, -0.246514, 0.129099, 0.735493, -0.225883, -0.225883, -0.225883, -0.210742, 0.4965, -0.351406, 0.116382, 0.116382, 0.116382, 0.215947, 0.215947]"
Clc1nc2nc(Cl)n(Cl)c2nc1Cl,"[-0.071076, 0.199656, -0.344864, 0.301627, -0.494251, 0.356968, 0.012135, -0.065244, 0.081487, 0.221914, -0.342322, 0.205471, -0.061501]"
P(=O)(OC)(OC)COC(=O)COc1cc(C(F)(F)F)ccc1,"[1.223195, -0.771584, -0.408666, -0.089546, -0.408666, -0.089546, -0.228345, -0.248478, 0.609377, -0.520002, -0.096345, -0.229068, 0.274513, -0.209094, -0.110007, 0.767122, -0.257611, -0.257611, -0.257611, -0.132952, -0.052447, -0.218594, 0.106592, 0.106592, 0.106592, 0.106592, 0.106592, 0.106592, 0.149548, 0.149548, 0.122851, 0.122851, 0.146181, 0.122404, 0.122869, 0.136164]"
CC(C)N(C(=O)CSc1nncn1-n1cccc1)c1ccccc1,"[-0.392234, 0.223538, -0.392234, -0.240303, 0.574329, -0.654685, -0.291399, -0.003039, 0.192885, -0.35344, -0.344536, 0.095362, 0.034107, 0.111718, -0.128237, -0.187615, -0.187615, -0.128237, 0.184017, -0.172945, -0.084633, -0.100435, -0.084633, -0.172945, 0.1202, 0.1202, 0.1202, 0.066015, 0.1202, 0.1202, 0.1202, 0.167012, 0.167012, 0.19331, 0.15486, 0.139869, 0.139869, 0.15486, 0.131327, 0.11263, 0.111291, 0.11263, 0.131327]"
S1(=O)(=O)OCCC(c2ccc(OC(=O)N)cc2)N1,"[1.334287, -0.597835, -0.627906, -0.384485, 0.098846, -0.256606, 0.154278, 0.037033, -0.110175, -0.198337, 0.261233, -0.344991, 0.821089, -0.735506, -0.742884, -0.19849, -0.117789, -0.595765, 0.071387, 0.103274, 0.112324, 0.119939, 0.06602, 0.130636, 0.141711, 0.410516, 0.406949, 0.146739, 0.123017, 0.371491]"
O=C([O-])c1c(F)cc(Br)cc1Br,"[-0.79603, 0.721301, -0.796776, -0.222263, 0.309853, -0.138849, -0.27378, 0.155839, -0.115565, -0.214361, 0.128451, -0.088732, 0.17564, 0.155273]"
CCOC(=O)C=C1CN(C)C(=O)c2cc(F)ccc2N1,"[-0.364175, 0.125939, -0.315574, 0.645941, -0.644913, -0.498864, 0.304835, -0.115582, -0.090969, -0.213849, 0.501432, -0.666833, -0.105401, -0.224623, 0.291187, -0.164312, -0.19962, -0.144478, 0.189337, -0.342572, 0.117218, 0.117218, 0.117218, 0.06438, 0.06438, 0.152724, 0.13037, 0.13037, 0.117623, 0.117623, 0.117623, 0.153904, 0.159659, 0.146352, 0.326429]"
O=C([O-])C(O)c1ccc2c(c1)CCCS2(=O)=O,"[-0.798668, 0.661195, -0.790866, 0.087745, -0.609977, 0.080903, -0.132771, -0.074904, -0.176435, 0.127195, -0.185237, -0.181266, -0.100048, -0.320074, 1.170367, -0.704756, -0.70367, 0.09286, 0.413142, 0.121121, 0.12992, 0.122603, 0.107808, 0.105372, 0.088282, 0.109819, 0.170527, 0.189812]"
O=C(NCCC(=O)N1CCCC1)C(OC1CCCC1)c1ccccc1,"[-0.663484, 0.534293, -0.403767, 0.062106, -0.296945, 0.541856, -0.699545, -0.150202, -0.010581, -0.136435, -0.134143, -0.020777, 0.019863, -0.364234, 0.215977, -0.182768, -0.116078, -0.105974, -0.19576, 0.039887, -0.145542, -0.093936, -0.103733, -0.094585, -0.128117, 0.358618, 0.074401, 0.076813, 0.122876, 0.1327, 0.066872, 0.072572, 0.086945, 0.079796, 0.086245, 0.079646, 0.073276, 0.071363, 0.088972, 0.031496, 0.079134, 0.083858, 0.064445, 0.066976, 0.063401, 0.064031, 0.075881, 0.087722, 0.116233, 0.108147, 0.105256, 0.109363, 0.105586]"
COC(=O)C1CN(C(=O)OC)CN(C(=O)OC)C1,"[-0.128547, -0.250403, 0.632049, -0.58769, -0.1624, -0.031246, -0.227342, 0.68156, -0.681267, -0.264372, -0.119484, 0.075763, -0.227342, 0.68156, -0.681267, -0.264372, -0.119484, -0.031246, 0.115284, 0.115284, 0.115284, 0.127632, 0.088691, 0.088691, 0.11189, 0.11189, 0.11189, 0.102971, 0.102971, 0.11189, 0.11189, 0.11189, 0.088691, 0.088691]"
Cc1cc(C)c(C)c(C2(C[NH+]3CC[NH2+]CC3)CC2)c1C,"[-0.361963, 0.089108, -0.237524, 0.089108, -0.361963, 0.042452, -0.362362, -0.068753, 0.1014, -0.122468, 0.002942, -0.08674, -0.04359, -0.199044, -0.04359, -0.08674, -0.266933, -0.266933, 0.042452, -0.362362, 0.115311, 0.115311, 0.115311, 0.106588, 0.115311, 0.115311, 0.115311, 0.11546, 0.11546, 0.11546, 0.128074, 0.128074, 0.316971, 0.149546, 0.149546, 0.138337, 0.138337, 0.382383, 0.382383, 0.138337, 0.138337, 0.149546, 0.149546, 0.130717, 0.130717, 0.130717, 0.130717, 0.11546, 0.11546, 0.11546]"
Cn1ccnc1SC1OC(C(=O)[O-])C(O)C(O)C1O,"[-0.229508, 0.068653, -0.138993, -0.04936, -0.443129, 0.20431, -0.165775, 0.129709, -0.292852, -0.003403, 0.686534, -0.822019, -0.798202, 0.153981, -0.606585, 0.117531, -0.5893, 0.125515, -0.594973, 0.127338, 0.127338, 0.127338, 0.151173, 0.129349, 0.106653, 0.095997, 0.057335, 0.417858, 0.060178, 0.431106, 0.069101, 0.347103]"
COc1ccc(N2Cc3ccccc3C3(CCOCC3)C2=[NH2+])cc1,"[-0.133893, -0.236131, 0.267557, -0.204759, -0.136881, 0.115327, -0.121781, -0.0797, 0.037074, -0.13775, -0.094734, -0.095646, -0.138217, -0.004149, 0.038639, -0.227316, 0.076328, -0.35481, 0.080097, -0.226204, 0.406145, -0.582858, -0.128725, -0.223263, 0.105899, 0.115591, 0.106104, 0.140925, 0.139275, 0.125052, 0.115321, 0.122501, 0.112651, 0.113615, 0.118902, 0.113844, 0.117111, 0.055525, 0.081653, 0.057618, 0.082496, 0.11548, 0.106356, 0.389825, 0.38986, 0.140218, 0.139826]"
Cc1ccccc1C(=O)Nc1cc2c(oc1=O)CC(C)(C)CC2=O,"[-0.381649, 0.146163, -0.159608, -0.08514, -0.108075, -0.112804, -0.114799, 0.57088, -0.652756, -0.395647, 0.05125, -0.054185, -0.206612, 0.362665, -0.224825, 0.545118, -0.577251, -0.300643, 0.257864, -0.392405, -0.392405, -0.334641, 0.518906, -0.581241, 0.124787, 0.124787, 0.124787, 0.116103, 0.109496, 0.113456, 0.117263, 0.372052, 0.169241, 0.141996, 0.141996, 0.116096, 0.116096, 0.116096, 0.116096, 0.116096, 0.116096, 0.134651, 0.134651]"
COC(=O)c1sc2nc(C3CC3)[nH]c(=O)c2c1CC(=O)[O-],"[-0.127205, -0.256912, 0.620662, -0.58317, -0.225111, 0.093529, 0.206242, -0.510896, 0.457183, -0.128926, -0.214757, -0.214757, -0.399429, 0.590113, -0.635908, -0.22072, 0.164214, -0.325483, 0.750894, -0.792626, -0.854294, 0.114712, 0.114712, 0.114712, 0.132245, 0.122271, 0.122271, 0.122271, 0.122271, 0.384821, 0.128536, 0.128536]"
O=C1N(O)[C@@H](Cc2c3c([nH]c2)c(CC=C(C)C)ccc3)C(=O)N[C@@H]1C,"[-0.605952, 0.463764, -0.021738, -0.45208, -0.026955, -0.172318, -0.0587, -0.04449, 0.095174, -0.280129, -0.045512, 0.024156, -0.133192, -0.238203, 0.18408, -0.384118, -0.366718, -0.189291, -0.145325, -0.157419, 0.539155, -0.642062, -0.431681, 0.101432, -0.379162, 0.44291, 0.107102, 0.104682, 0.094877, 0.342833, 0.118298, 0.086579, 0.089523, 0.099328, 0.112799, 0.115268, 0.115425, 0.116895, 0.111529, 0.114945, 0.107183, 0.103198, 0.104941, 0.382116, 0.111781, 0.12543, 0.133686, 0.125956]"
Cc1ccc(-c2csc(C(N)=O)c2-n2cccc2)cc1,"[-0.378308, 0.159882, -0.161787, -0.131183, 0.059502, -0.004412, -0.229848, 0.126934, -0.224255, 0.658775, -0.657389, -0.709907, 0.099986, 0.016282, -0.090524, -0.218051, -0.218051, -0.090524, -0.131183, -0.161787, 0.11922, 0.11922, 0.11922, 0.113659, 0.111004, 0.181098, 0.392537, 0.392537, 0.121379, 0.134965, 0.134965, 0.121379, 0.111004, 0.113659]"
CC(O)CNc1cccc(F)c1C1=NCCCN1,"[-0.410043, 0.284983, -0.663327, -0.067882, -0.397037, 0.23375, -0.241948, -0.037776, -0.285761, 0.289256, -0.160604, -0.26453, 0.407964, -0.609026, 0.044928, -0.181893, 0.040821, -0.40557, 0.118514, 0.118514, 0.118514, 0.040666, 0.436098, 0.086956, 0.086956, 0.266196, 0.122688, 0.111667, 0.140645, 0.066601, 0.066601, 0.089622, 0.089622, 0.066974, 0.066974, 0.329887]"
CC(C)(C)OC(=O)N1CC(C(=O)[O-])C2C1C2(F)F,"[-0.43111, 0.458524, -0.43111, -0.43111, -0.351434, 0.696708, -0.668781, -0.2144, -0.027795, -0.105136, 0.713819, -0.826808, -0.808057, -0.201096, -0.095532, 0.465495, -0.209764, -0.209764, 0.125973, 0.125973, 0.125973, 0.125973, 0.125973, 0.125973, 0.125973, 0.125973, 0.125973, 0.079022, 0.079022, 0.11126, 0.140296, 0.133996]"
O=C([O-])c1ocnc1-c1ccc2c(c1)CCCS2(=O)=O,"[-0.775467, 0.673973, -0.809476, -0.000746, -0.162325, 0.251034, -0.477456, 0.120516, 0.081413, -0.11185, -0.072994, -0.167523, 0.126518, -0.17101, -0.185473, -0.101862, -0.321506, 1.168759, -0.69856, -0.69856, 0.162994, 0.128372, 0.130681, 0.129563, 0.109618, 0.109618, 0.099577, 0.099577, 0.181298, 0.181298]"
S(C1=C(O)C[C@@H](c2ccccc2)CC1=O)CC(=O)OC,"[-0.087591, -0.278223, 0.417916, -0.460753, -0.283765, 0.022051, 0.075569, -0.154918, -0.095833, -0.110689, -0.095833, -0.154918, -0.287169, 0.508638, -0.643805, -0.326906, 0.675669, -0.611389, -0.254367, -0.128244, 0.47485, 0.140691, 0.140691, 0.070758, 0.109794, 0.106016, 0.105675, 0.106016, 0.109794, 0.124802, 0.124802, 0.15789, 0.15789, 0.114963, 0.114963, 0.114963]"
COCC(O)c1cc(Cl)cc2c1NC(=O)CC2,"[-0.130444, -0.283658, -0.019964, 0.190466, -0.60731, -0.029126, -0.199717, 0.147863, -0.150433, -0.214232, 0.043744, 0.122082, -0.413257, 0.632795, -0.695541, -0.26974, -0.137016, 0.093907, 0.093907, 0.093907, 0.07445, 0.07445, 0.061843, 0.424311, 0.127015, 0.140254, 0.353893, 0.133565, 0.133565, 0.10421, 0.10421]"
CCOC(=O)c1nc(Cn2c(C(F)F)nc3ccccc23)no1,"[-0.362259, 0.116469, -0.248835, 0.55029, -0.536834, 0.26142, -0.437135, 0.339895, -0.109194, -0.044641, 0.181717, 0.379199, -0.214865, -0.214865, -0.526328, 0.160125, -0.154478, -0.10944, -0.089576, -0.170459, 0.085446, -0.238868, -0.041489, 0.121713, 0.121713, 0.121713, 0.086181, 0.086181, 0.157051, 0.157051, 0.096234, 0.128841, 0.112258, 0.114952, 0.120817]"
[NH3+]C1(c2ncon2)CC[NH+](Cc2ccccc2)CC1,"[-0.498908, 0.243653, 0.252487, -0.44907, 0.254304, -0.051076, -0.243981, -0.250817, -0.03103, -0.009655, -0.098863, 0.065295, -0.147822, -0.092161, -0.093227, -0.092161, -0.147822, -0.03103, -0.250817, 0.413239, 0.413239, 0.413239, 0.188211, 0.15033, 0.15033, 0.119227, 0.119227, 0.31833, 0.134963, 0.134963, 0.124382, 0.110831, 0.107864, 0.110831, 0.124382, 0.119227, 0.119227, 0.15033, 0.15033]"
COc1cc2nc(N)c(C(F)(F)F)nc2cc1OC,"[-0.134945, -0.20016, 0.194984, -0.328828, 0.229997, -0.508699, 0.430564, -0.653727, -0.108802, 0.756096, -0.252681, -0.252681, -0.252681, -0.318942, 0.15039, -0.271025, 0.159009, -0.20016, -0.134945, 0.107551, 0.107551, 0.107551, 0.143516, 0.379721, 0.379721, 0.148975, 0.107551, 0.107551, 0.107551]"
COc1ccc(Br)cc1S(=O)O,"[-0.128085, -0.225898, 0.265029, -0.207236, -0.084294, 0.086876, -0.137475, -0.109437, -0.191273, 0.817067, -0.680793, -0.666947, 0.11274, 0.11274, 0.11274, 0.151593, 0.142753, 0.135482, 0.494416]"
O=C([O-])C(c1ccccc1)n1cnc2ccccc2c1=O,"[-0.810156, 0.682784, -0.755251, -0.063968, 0.057722, -0.138771, -0.090256, -0.101952, -0.090256, -0.138771, -0.114914, 0.238673, -0.513726, 0.245386, -0.172012, -0.051243, -0.102776, -0.078108, -0.137429, 0.508889, -0.620069, 0.105398, 0.110452, 0.111329, 0.110272, 0.111329, 0.110452, 0.111111, 0.125558, 0.11681, 0.119778, 0.113715]"
O=C1NC2(COC3(CC[NH2+]CC3)C2)Nc2ccc(Cl)cc21,"[-0.708777, 0.580178, -0.472768, 0.393491, -0.052818, -0.365438, 0.322215, -0.257254, 0.008965, -0.211058, 0.008965, -0.257254, -0.336801, -0.442383, 0.254017, -0.191845, -0.11619, 0.113233, -0.157664, -0.142938, -0.166753, 0.370412, 0.087868, 0.087868, 0.115556, 0.115556, 0.103565, 0.103565, 0.379327, 0.379327, 0.103565, 0.103565, 0.115556, 0.115556, 0.134083, 0.134083, 0.340723, 0.142588, 0.135521, 0.130591]"
Fc1ccc(CNC(=O)/C(C(=O)NO)=C/c2ccccc2)cc1,"[-0.171425, 0.295932, -0.230792, -0.111301, 0.054391, -0.003904, -0.38556, 0.570685, -0.677458, -0.204869, 0.521894, -0.614882, -0.230028, -0.441917, -0.065295, 0.08279, -0.141452, -0.087516, -0.102431, -0.087516, -0.141452, -0.111301, -0.230792, 0.147858, 0.120439, 0.082737, 0.082737, 0.339894, 0.318726, 0.438393, 0.144884, 0.118672, 0.111224, 0.110444, 0.111224, 0.118672, 0.120439, 0.147858]"
s1c2c(cc1C(=O)C)C(=O)c1c(scc1)C2=O,"[0.203057, -0.103638, -0.05087, -0.087707, -0.117215, 0.562987, -0.567937, -0.476056, 0.447814, -0.500533, -0.044818, -0.142804, 0.198639, -0.149162, -0.108496, 0.451065, -0.512295, 0.159912, 0.164144, 0.164144, 0.164144, 0.194582, 0.151045]"
CC1(C#N)CCCC(C)(COCc2ccccc2)O1,"[-0.432895, 0.335914, 0.290038, -0.497504, -0.224734, -0.104812, -0.224115, 0.332911, -0.429616, -0.034776, -0.265565, 0.019888, 0.070477, -0.153238, -0.099735, -0.111293, -0.099735, -0.153238, -0.391081, 0.140083, 0.140083, 0.140083, 0.107808, 0.107808, 0.085194, 0.085194, 0.095412, 0.095412, 0.124601, 0.124601, 0.124601, 0.066549, 0.066549, 0.066046, 0.066046, 0.110006, 0.106152, 0.104721, 0.106152, 0.110006]"
CNC(=O)Oc1nc(=O)[nH]cc1I,"[-0.15048, -0.395431, 0.740184, -0.673866, -0.35322, 0.496029, -0.603254, 0.725177, -0.708936, -0.306702, 0.169457, -0.206778, -0.007164, 0.107995, 0.107995, 0.107995, 0.377924, 0.396367, 0.176709]"
S=C(n1[nH]c(C)c([C@H](c2ccc(OC)cc2)C(C#N)C#N)c1=O)N,"[-0.746319, 0.487763, -0.092647, -0.282991, 0.316488, -0.412852, -0.272434, 0.001759, 0.027193, -0.116625, -0.221699, 0.2638, -0.25056, -0.131168, -0.221699, -0.116625, -0.085592, 0.34067, -0.460855, 0.34067, -0.460855, 0.47759, -0.595634, -0.565583, 0.371908, 0.15756, 0.15756, 0.15756, 0.110134, 0.120677, 0.132673, 0.106706, 0.106706, 0.106706, 0.132673, 0.120677, 0.199773, 0.398444, 0.398444]"
COC(=O)c1cc2c(=O)c3ccccc3[nH]c2oc1=O,"[-0.124829, -0.247561, 0.636574, -0.616295, -0.294888, 0.070514, -0.239673, 0.437569, -0.604835, -0.13011, -0.07301, -0.111426, -0.046373, -0.193882, 0.226478, -0.333398, 0.462934, -0.262608, 0.625519, -0.581779, 0.113919, 0.113919, 0.113919, 0.144965, 0.116396, 0.12211, 0.122506, 0.156318, 0.397027]"
CC([NH2+]C1CCCc2ccccc21)C(=O)C1=c2ccccc2=NC1,"[-0.391742, 0.071077, -0.249309, 0.115107, -0.183613, -0.109355, -0.160128, 0.072946, -0.153971, -0.102595, -0.1002, -0.154791, -0.0138, 0.420644, -0.481841, -0.071773, 0.027622, -0.139653, -0.064997, -0.051909, -0.169723, 0.250058, -0.458982, -0.060004, 0.141109, 0.141109, 0.141109, 0.127043, 0.348876, 0.348876, 0.111882, 0.098766, 0.098766, 0.076248, 0.076248, 0.088094, 0.088094, 0.111977, 0.108607, 0.10914, 0.117687, 0.140735, 0.124462, 0.126248, 0.132817, 0.15152, 0.15152]"
COc1cc(C)cc(C)c1-c1cnn(C)c(=O)c1C(N)=[NH2+],"[-0.131143, -0.217911, 0.22732, -0.312416, 0.205626, -0.371419, -0.261953, 0.157963, -0.368581, -0.169993, 0.129552, -0.024664, -0.219113, 0.143432, -0.261618, 0.454246, -0.635057, -0.220116, 0.580438, -0.592331, -0.613026, 0.111783, 0.111783, 0.111783, 0.139047, 0.121805, 0.121805, 0.121805, 0.118646, 0.122426, 0.122426, 0.122426, 0.14697, 0.140191, 0.140191, 0.140191, 0.387176, 0.387176, 0.416568, 0.416568]"
COC(=O)NC1=Nc2ccc(Cl)cc2NS1,"[-0.121444, -0.269305, 0.744564, -0.625722, -0.455765, 0.362316, -0.487394, 0.128211, -0.137378, -0.19341, 0.164706, -0.152103, -0.274425, 0.182412, -0.426258, 0.028415, 0.115176, 0.115176, 0.115176, 0.399241, 0.126009, 0.131515, 0.16436, 0.365927]"
CC([NH3+])C(O)c1cc2cccc(Br)c2n1C,"[-0.40745, 0.185289, -0.481069, 0.151786, -0.597724, 0.074244, -0.319685, 0.037755, -0.143308, -0.109637, -0.169306, 0.029605, -0.124073, 0.055441, -0.005864, -0.231109, 0.13204, 0.13204, 0.13204, 0.079109, 0.402689, 0.402689, 0.402689, 0.070974, 0.438587, 0.150713, 0.118329, 0.111098, 0.123126, 0.119661, 0.119661, 0.119661]"
O=C1CC(CNc2cccc(Br)c2)CN1,"[-0.74707, 0.618124, -0.315718, 0.007134, -0.007826, -0.406475, 0.261129, -0.231136, -0.058917, -0.210513, 0.139846, -0.161417, -0.285374, -0.00676, -0.411118, 0.132191, 0.131686, 0.076968, 0.072609, 0.062126, 0.311016, 0.12889, 0.1139, 0.123021, 0.130645, 0.069688, 0.082184, 0.381167]"
COc1ccc(Nn2c(C(C)=O)nnc2-c2cccs2)cc1,"[-0.125637, -0.255443, 0.252887, -0.207752, -0.150915, 0.149468, -0.304987, 0.069004, 0.123713, 0.545745, -0.487457, -0.51295, -0.340813, -0.344208, 0.244032, -0.091941, -0.111102, -0.108265, -0.177351, 0.093135, -0.150915, -0.207752, 0.10531, 0.10531, 0.10531, 0.131387, 0.125626, 0.326701, 0.166062, 0.166062, 0.166062, 0.137352, 0.133969, 0.173338, 0.125626, 0.131387]"
Cc1cccc2c1C(=O)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)N2,"[-0.3688, 0.188386, -0.228944, -0.049605, -0.241035, 0.269735, -0.237702, 0.57579, -0.698278, -0.479313, 0.324309, -0.306524, 0.235744, -0.399239, -0.00525, -0.242295, -0.150832, 0.165537, -0.182437, -0.083063, -0.116735, -0.083063, -0.182437, 0.467518, -0.582606, -0.46622, 0.117057, 0.117057, 0.117057, 0.109764, 0.106669, 0.131424, 0.368212, 0.069338, 0.151184, 0.151184, 0.151184, 0.12373, 0.12373, 0.12373, 0.121229, 0.112717, 0.10731, 0.112717, 0.121229, 0.340841]"
Sc1nnnn1-c1cc(N2CCCC2)c(F)cc1,"[-0.194543, 0.260689, -0.355097, -0.102399, -0.141873, 0.081202, 0.11544, -0.215021, 0.073398, -0.241661, -0.015542, -0.142923, -0.143766, -0.021383, 0.223086, -0.127343, -0.194067, -0.146066, 0.250128, 0.152367, 0.058288, 0.081607, 0.070528, 0.080275, 0.072922, 0.075026, 0.057298, 0.076491, 0.158582, 0.154354]"
CCC(CC#N)[NH+]1CCN(c2cccc(Cl)c2)CC1,"[-0.322458, -0.150411, 0.134767, -0.26602, 0.402309, -0.558526, -0.044208, -0.072529, -0.051346, -0.206207, 0.202331, -0.216129, -0.050587, -0.20618, 0.178349, -0.155012, -0.27592, -0.051346, -0.072529, 0.109084, 0.109084, 0.109084, 0.099382, 0.099382, 0.112753, 0.184912, 0.184912, 0.333048, 0.132839, 0.132839, 0.098194, 0.098194, 0.119464, 0.115615, 0.129652, 0.151148, 0.098194, 0.098194, 0.132839, 0.132839]"
CC1(C(=O)NC2CCCCC2)CC1(Br)Br,"[-0.364666, 0.035696, 0.548736, -0.706139, -0.423019, 0.166726, -0.187478, -0.114593, -0.127825, -0.120527, -0.192747, -0.295015, 0.120793, -0.107045, -0.097125, 0.13095, 0.13095, 0.13095, 0.353516, 0.042577, 0.083231, 0.083231, 0.069431, 0.069431, 0.06815, 0.06815, 0.069431, 0.069431, 0.083231, 0.083231, 0.164169, 0.164169]"
CCn1c(N2CCCC(CO)C2)nc2ccccc12,"[-0.357368, 0.033695, -0.118143, 0.39745, -0.24341, -0.017803, -0.137793, -0.152214, -0.034742, 0.105234, -0.649962, -0.040126, -0.630776, 0.154936, -0.175679, -0.123977, -0.112755, -0.189799, 0.087957, 0.116964, 0.116964, 0.116964, 0.086557, 0.086557, 0.072814, 0.072814, 0.08339, 0.08339, 0.073537, 0.073537, 0.072695, 0.054305, 0.054305, 0.443707, 0.067836, 0.067836, 0.122752, 0.106325, 0.106925, 0.125104]"
Oc1ccc2ccccc2c1CCC(O)c1cccnc1,"[-0.523659, 0.263235, -0.230301, -0.132681, 0.046113, -0.143773, -0.11836, -0.100821, -0.148334, 0.026886, -0.078757, -0.140908, -0.201967, 0.226798, -0.623188, -0.004143, -0.074074, -0.13997, 0.094185, -0.434399, 0.057997, 0.471063, 0.142202, 0.115925, 0.11037, 0.104813, 0.106622, 0.107547, 0.086372, 0.086372, 0.095197, 0.095197, 0.04829, 0.376627, 0.118974, 0.128028, 0.08922, 0.097301]"
CN(c1ncc(Cl)cc1F)C1CCN(c2ncccn2)CC1,"[-0.22781, -0.258597, 0.205034, -0.407842, 0.028038, 0.133145, -0.106733, -0.225206, 0.206294, -0.119664, 0.123277, -0.203727, -0.015558, -0.193038, 0.493231, -0.498746, 0.170334, -0.251306, 0.170334, -0.498746, -0.015558, -0.203727, 0.105931, 0.105931, 0.105931, 0.120814, 0.194144, 0.039159, 0.093455, 0.093455, 0.078301, 0.078301, 0.099594, 0.138446, 0.099594, 0.078301, 0.078301, 0.093455, 0.093455]"
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]"
S1(=O)(=O)N(C)C(C(=O)N(c2noc(C)c2)C)=C(O)c2c1cccc2,"[1.154779, -0.619429, -0.619429, -0.216338, -0.211401, -0.087821, 0.515314, -0.581864, -0.12943, 0.326715, -0.390291, -0.088477, 0.340552, -0.418272, -0.399247, -0.223287, 0.166833, -0.495623, 0.025057, -0.148084, -0.072697, -0.085405, -0.053503, -0.127773, 0.131839, 0.131839, 0.131839, 0.151884, 0.151884, 0.151884, 0.201994, 0.132232, 0.132232, 0.132232, 0.444051, 0.141319, 0.129392, 0.12607, 0.148428]"
CC(C)CC1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1,"[-0.367895, 0.130338, -0.367895, -0.196307, 0.085247, -0.320205, 0.653581, -0.645323, -0.401942, 0.278251, -0.288919, 0.520914, -0.698341, -0.38013, -0.088232, 0.128627, -0.182377, -0.110754, -0.110754, -0.182377, 0.102201, 0.102201, 0.102201, 0.040455, 0.102201, 0.102201, 0.102201, 0.077974, 0.077974, 0.064031, 0.14009, 0.14009, 0.353339, 0.349011, 0.056464, 0.089176, 0.089176, 0.06879, 0.06879, 0.06879, 0.06879, 0.089176, 0.089176]"
Clc1cc(C(=O)N(C2CCCC2)CC([O-])=O)c(S)cc1,"[-0.144583, 0.152139, -0.178979, -0.060144, 0.50354, -0.674629, -0.14889, 0.130921, -0.185334, -0.109709, -0.113543, -0.187907, -0.182012, 0.716919, -0.780512, -0.844047, 0.072426, -0.226867, -0.121852, -0.150639, 0.149701, 0.059248, 0.079987, 0.071617, 0.065875, 0.06824, 0.07102, 0.066869, 0.087129, 0.080663, 0.124935, 0.112508, 0.212971, 0.137913, 0.145026]"
O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2ccccc2s1,"[-0.579033, 0.536032, -0.126012, -0.073351, -0.096749, -0.058284, -0.14045, 0.132374, -0.390507, 1.220687, -0.599889, -0.599889, -0.324579, -0.068136, 0.215735, -0.415677, 0.180944, -0.163082, -0.096109, -0.099039, -0.127698, -0.013374, -0.018653, 0.117168, 0.122504, 0.117483, 0.134997, 0.216291, 0.216291, 0.145432, 0.145432, 0.131304, 0.113102, 0.115936, 0.128795]"
COc1nn(C(C)c2nnc3n2CCCCC3)cc1N,"[-0.119905, -0.213739, 0.251698, -0.48074, 0.095101, 0.076957, -0.36623, 0.231393, -0.389198, -0.443909, 0.3126, -0.07787, -0.017303, -0.150456, -0.133167, -0.10979, -0.210436, -0.205923, 0.093885, -0.696068, 0.105599, 0.105599, 0.105599, 0.11035, 0.127362, 0.127362, 0.127362, 0.089525, 0.089525, 0.089949, 0.089949, 0.075497, 0.075497, 0.079242, 0.079242, 0.116445, 0.116445, 0.15515, 0.343702, 0.343702]"
Cc1cc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)no1,"[-0.414117, 0.333107, -0.331465, 0.092836, 0.478092, -0.656461, -0.106766, -0.065621, 0.139801, -0.376351, 0.056786, 0.34487, -0.412798, -0.412798, -0.412798, 0.147424, -0.01414, -0.086344, -0.211029, -0.211029, -0.086344, -0.14456, -0.013174, -0.251487, -0.079769, 0.152021, 0.152021, 0.152021, 0.187893, 0.102194, 0.102194, 0.122236, 0.122236, 0.122236, 0.122236, 0.122236, 0.122236, 0.122236, 0.122236, 0.122236, 0.138154, 0.134385, 0.134385, 0.138154, 0.100295, 0.100295]"
COc1ccc(N2C(=O)C[NH2+]CC23CCCC3)cc1,"[-0.131474, -0.242341, 0.263323, -0.213614, -0.138539, 0.15099, -0.250019, 0.535913, -0.672803, -0.157263, -0.156711, -0.116414, 0.222878, -0.21039, -0.11405, -0.11405, -0.21039, -0.138539, -0.213614, 0.107227, 0.107227, 0.107227, 0.135347, 0.134948, 0.170182, 0.170182, 0.372428, 0.372428, 0.139199, 0.139199, 0.099401, 0.099401, 0.070902, 0.070902, 0.070902, 0.070902, 0.099401, 0.099401, 0.134948, 0.135347]"
CC(=O)c1ccc(N2CCOCC(O)(C[NH+]3CCCC3)C2)nc1,"[-0.473711, 0.546411, -0.620049, -0.155546, -0.022583, -0.246573, 0.337585, -0.124269, -0.086867, 0.033014, -0.300447, -0.046758, 0.278819, -0.593502, -0.146827, 0.01477, -0.03185, -0.139104, -0.139104, -0.03185, -0.133265, -0.404084, 0.128369, 0.154178, 0.154178, 0.154178, 0.130163, 0.149897, 0.106707, 0.106707, 0.076998, 0.076998, 0.091514, 0.091514, 0.362117, 0.131628, 0.131628, 0.315054, 0.112833, 0.112833, 0.087764, 0.087764, 0.087764, 0.087764, 0.112833, 0.112833, 0.111512, 0.111512, 0.098543]"
COc1cccc(C(C[NH3+])OC2CCCCC2C)c1,"[-0.131083, -0.250334, 0.272373, -0.247975, -0.051655, -0.18651, 0.044031, 0.123201, -0.018523, -0.429607, -0.350789, 0.178776, -0.198554, -0.109602, -0.119978, -0.152237, 0.022129, -0.360283, -0.257319, 0.106329, 0.106329, 0.106329, 0.129345, 0.106969, 0.111587, 0.068357, 0.111685, 0.111685, 0.392523, 0.392523, 0.392523, 0.034813, 0.081217, 0.081217, 0.065685, 0.065685, 0.062664, 0.062664, 0.068888, 0.068888, 0.054951, 0.104005, 0.104005, 0.104005, 0.129069]"
Clc1ccc(C(=O)N[C@H](c2oc(S)nn2)C)cc1,"[-0.139096, 0.167601, -0.157893, -0.077883, -0.069045, 0.556431, -0.660651, -0.424822, 0.140533, 0.347861, -0.207954, 0.363885, -0.159471, -0.379838, -0.315919, -0.388701, -0.077883, -0.157893, 0.140804, 0.134408, 0.326793, 0.105521, 0.262243, 0.13192, 0.13192, 0.13192, 0.134408, 0.140804]"
S(C[C@]1(C)Oc2c(c(C)c(N)c(C)c2C)C1)CCO,"[-0.164869, -0.235098, 0.370401, -0.433559, -0.330013, 0.115232, -0.066287, -0.000539, -0.341101, 0.127543, -0.713592, -0.020803, -0.345616, -0.016937, -0.337337, -0.240743, -0.178146, 0.142934, -0.638479, 0.120424, 0.120424, 0.129368, 0.129368, 0.129368, 0.117683, 0.117683, 0.117683, 0.328904, 0.328904, 0.115867, 0.115867, 0.115867, 0.113474, 0.113474, 0.113474, 0.104743, 0.104743, 0.108729, 0.108729, 0.054773, 0.054773, 0.442692]"
Fc1ccc(-c2csc(-c3nccn3CC3CCOC3)n2)cc1,"[-0.172549, 0.300586, -0.234093, -0.089491, 0.014988, 0.179187, -0.265302, 0.099488, 0.098062, 0.207446, -0.51972, -0.020017, -0.115813, 0.029316, -0.073803, -0.012315, -0.184307, 0.079939, -0.370697, 0.038066, -0.370696, -0.089491, -0.234093, 0.149652, 0.116249, 0.189253, 0.129603, 0.162682, 0.099694, 0.099694, 0.069509, 0.093795, 0.093795, 0.055328, 0.055328, 0.062413, 0.062413, 0.116249, 0.149652]"
COC(CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1)OC,"[-0.127207, -0.323147, 0.376709, -0.43931, 1.15682, -0.653528, -0.662591, -0.101545, -0.077081, -0.087907, -0.01501, 0.477675, -0.548441, -0.147638, -0.194376, -0.212221, -0.086417, -0.07204, -0.334558, -0.125998, 0.100916, 0.100916, 0.100916, 0.044595, 0.193635, 0.193635, 0.142195, 0.130914, 0.125009, 0.122305, 0.122305, 0.122305, 0.122305, 0.130914, 0.142195, 0.100916, 0.100916, 0.100916]"
O=C1c2c(O)ccc(O)c2CC(C2(C)OCCO2)C1,"[-0.610518, 0.523931, -0.217273, 0.321322, -0.535551, -0.239482, -0.178706, 0.239184, -0.554866, 0.014412, -0.176554, -0.080458, 0.474861, -0.477558, -0.375792, 0.046332, 0.045099, -0.368907, -0.284635, 0.458935, 0.149756, 0.150101, 0.457777, 0.097185, 0.089902, 0.085585, 0.138231, 0.140119, 0.136518, 0.070996, 0.073059, 0.072066, 0.072953, 0.12672, 0.115255]"
CC1CC1C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12,"[-0.34311, 0.063205, -0.241571, -0.20466, 0.60476, -0.68118, -0.395672, 0.134106, -0.017724, 0.454553, -0.650478, -0.132822, -0.065068, 0.047145, -0.356453, 0.047145, -0.065068, -0.166678, 0.220274, -0.197957, -0.071596, -0.120685, -0.093037, -0.08817, 0.11196, 0.11196, 0.11196, 0.079793, 0.128395, 0.128395, 0.118418, 0.348684, 0.097283, 0.097283, 0.074566, 0.074566, 0.074566, 0.074566, 0.097283, 0.097283, 0.147723, 0.114897, 0.116519, 0.114635]"
N#Cc1ccccc1C(=O)C1CCC(C(=O)[O-])CC1,"[-0.512859, 0.324587, 0.021245, -0.09272, -0.07795, -0.055634, -0.101795, -0.048871, 0.451447, -0.521759, -0.093346, -0.134704, -0.129384, -0.116227, 0.713271, -0.829312, -0.86223, -0.129384, -0.134704, 0.140674, 0.13131, 0.127637, 0.134587, 0.082225, 0.080487, 0.080487, 0.076673, 0.076673, 0.085255, 0.076673, 0.076673, 0.080487, 0.080487]"
CC1(C)CCCN1S(=O)(=O)N1CCCC(C(=O)[O-])C1,"[-0.428065, 0.351222, -0.428065, -0.189991, -0.126611, 0.002351, -0.354263, 1.214, -0.643114, -0.643114, -0.32774, -0.014751, -0.140612, -0.130084, -0.122849, 0.720923, -0.820474, -0.851427, -0.014774, 0.120546, 0.120546, 0.120546, 0.120546, 0.120546, 0.120546, 0.095055, 0.095055, 0.086163, 0.086163, 0.068116, 0.068116, 0.08355, 0.08355, 0.084409, 0.084409, 0.079257, 0.079257, 0.084702, 0.073179, 0.073179]"
OCc1c2n(cc1)CC[C@@H]([NH+](CCC)CCC)C2,"[-0.637553, 0.134431, -0.109943, 0.079878, 0.008425, -0.14022, -0.285788, -0.016101, -0.217213, 0.122559, -0.053806, -0.047343, -0.100274, -0.318784, -0.045609, -0.104644, -0.323402, -0.239531, 0.426516, 0.050081, 0.059399, 0.131396, 0.132521, 0.099218, 0.08077, 0.126181, 0.110109, 0.095603, 0.315624, 0.118242, 0.107512, 0.086799, 0.083568, 0.107588, 0.104447, 0.105166, 0.118437, 0.106937, 0.086948, 0.088762, 0.104777, 0.106132, 0.108666, 0.122685, 0.110833]"
CC(=O)c1c(C)nn(C(=O)N(C)c2ccc(C)cc2)c1C,"[-0.474834, 0.575306, -0.594056, -0.28761, 0.296592, -0.388406, -0.431886, -0.028499, 0.5886, -0.631091, -0.128357, -0.230422, 0.150287, -0.166791, -0.143245, 0.159964, -0.377313, -0.143245, -0.166791, 0.247583, -0.414462, 0.152007, 0.152007, 0.152007, 0.136402, 0.136402, 0.136402, 0.131281, 0.131281, 0.131281, 0.134972, 0.116506, 0.121233, 0.121233, 0.121233, 0.116506, 0.134972, 0.154317, 0.154317, 0.154317]"
CC1CC(C)(C)CC([NH2+]CC(F)(F)F)(C(N)=O)C1,"[-0.360517, 0.090102, -0.223175, 0.241161, -0.391036, -0.391036, -0.270094, 0.155553, -0.224039, -0.239939, 0.777572, -0.246697, -0.246697, -0.246697, 0.574716, -0.652763, -0.657681, -0.259097, 0.107554, 0.107554, 0.107554, 0.052179, 0.085557, 0.085557, 0.109825, 0.109825, 0.109825, 0.109825, 0.109825, 0.109825, 0.114888, 0.114888, 0.355934, 0.355934, 0.194715, 0.194715, 0.395834, 0.395834, 0.12136, 0.12136]"
O=C([O-])c1noc(Cc2cccc(Br)c2)n1,"[-0.767393, 0.677767, -0.78297, 0.216231, -0.286245, -0.078396, 0.460234, -0.285442, 0.137938, -0.159724, -0.061033, -0.154391, 0.124115, -0.146298, -0.203062, -0.518098, 0.157355, 0.157355, 0.123339, 0.117031, 0.133281, 0.138407]"
CCCC1(CC(=O)[O-])OCCc2c1[nH]c1ccccc21,"[-0.323602, -0.059775, -0.225511, 0.282923, -0.371547, 0.751764, -0.879819, -0.789607, -0.363368, 0.07235, -0.173676, -0.090596, 0.054493, -0.321124, 0.166349, -0.204895, -0.125907, -0.153176, -0.14411, -0.045003, 0.099094, 0.099094, 0.099094, 0.068626, 0.068626, 0.084599, 0.084599, 0.127615, 0.127615, 0.061779, 0.061779, 0.08787, 0.08787, 0.34615, 0.127295, 0.101125, 0.103112, 0.107896]"
COc1ccc(F)c(Cn2cc[nH+]c2-c2cccc(O)c2)c1F,"[-0.130605, -0.22511, 0.129904, -0.182745, -0.216541, 0.233262, -0.15116, -0.14151, -0.037028, 0.016227, -0.098314, -0.020501, -0.22761, 0.261907, 0.011836, -0.163363, -0.054188, -0.234924, 0.34982, -0.554854, -0.251981, 0.15805, -0.125462, 0.110184, 0.110184, 0.110184, 0.146494, 0.153541, 0.134244, 0.134244, 0.187008, 0.174059, 0.393469, 0.127252, 0.119641, 0.151093, 0.465648, 0.137647]"
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]"
Cc1cc(C)c2c(C3CC3)c(CCC(=O)[O-])oc2c1,"[-0.367093, 0.169185, -0.272624, 0.146169, -0.364224, -0.121611, -0.095123, 0.001594, -0.236244, -0.236244, 0.183149, -0.169977, -0.273152, 0.752777, -0.819286, -0.874742, -0.240326, 0.208038, -0.295285, 0.115068, 0.115068, 0.115068, 0.112719, 0.116663, 0.116663, 0.116663, 0.083213, 0.111961, 0.111961, 0.111961, 0.111961, 0.098332, 0.098332, 0.114067, 0.114067, 0.141256]"
O=C(OCc1ccccc1)C[C@H]1OO[C@H](/C=C/C#N)CC1,"[-0.60295, 0.675717, -0.295046, 0.023331, 0.063557, -0.151999, -0.092365, -0.108276, -0.092365, -0.151999, -0.364193, 0.197874, -0.202792, -0.211367, 0.179495, -0.049559, -0.183374, 0.379345, -0.547031, -0.187056, -0.19415, 0.092605, 0.092605, 0.116128, 0.108166, 0.108421, 0.108166, 0.116128, 0.158862, 0.158862, 0.043616, 0.06868, 0.1431, 0.189402, 0.103165, 0.103165, 0.102065, 0.102065]"
C[NH+]1CCOC(C)(C(=O)NCCC2(O)CCCC2)C1,"[-0.243498, 0.061926, -0.091425, 0.03914, -0.337785, 0.209264, -0.441665, 0.509158, -0.656724, -0.391145, 0.051735, -0.251473, 0.37099, -0.65396, -0.229709, -0.110973, -0.110973, -0.229709, -0.140541, 0.148396, 0.148396, 0.148396, 0.325372, 0.134213, 0.134213, 0.095526, 0.095526, 0.145537, 0.145537, 0.145537, 0.351923, 0.069339, 0.069339, 0.09596, 0.09596, 0.423055, 0.086972, 0.086972, 0.0653, 0.0653, 0.0653, 0.0653, 0.086972, 0.086972, 0.133023, 0.133023]"
[O-]C(=O)c1ccc(N2C(=O)[C@H](O)[C@@H](C(=O)C)[C@@H]2c2ccccc2)cc1,"[-0.830142, 0.692643, -0.830561, -0.075847, -0.082331, -0.179296, 0.197264, -0.195498, 0.481827, -0.61264, 0.135163, -0.586011, -0.210988, 0.58722, -0.55581, -0.485261, 0.069135, 0.039865, -0.134385, -0.090432, -0.10749, -0.092753, -0.141014, -0.17578, -0.076045, 0.113789, 0.130999, 0.095042, 0.44229, 0.134407, 0.147272, 0.152428, 0.178249, 0.070904, 0.109882, 0.109359, 0.108634, 0.109143, 0.114583, 0.130482, 0.111705]"
CC(CCSc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.393074, 0.163413, -0.181188, -0.131554, -0.142831, 0.068628, -0.154857, -0.087376, -0.121183, -0.087376, -0.154857, 0.005862, 0.160077, -0.532705, 0.274709, -0.1728, 0.491223, -0.599645, -0.169708, -0.204474, 0.587152, -0.654596, -0.111579, -0.202863, 0.129429, 0.129429, 0.129429, 0.074842, 0.09739, 0.09739, 0.108638, 0.108638, 0.119384, 0.110468, 0.105259, 0.110468, 0.119384, 0.157668, 0.124537, 0.124537, 0.124537, 0.126726, 0.126726, 0.126726]"
CCOC(=O)C(C)(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.363176, 0.120695, -0.246065, 0.521811, -0.539528, 0.210451, -0.446508, -0.003953, -0.085751, -0.30883, 0.119281, -0.13485, -0.102444, -0.068379, -0.166847, 0.090147, -0.003953, -0.085751, -0.30883, 0.119281, -0.13485, -0.102444, -0.068379, -0.166847, 0.090147, 0.121767, 0.121767, 0.121767, 0.082497, 0.082497, 0.165163, 0.165163, 0.165163, 0.138388, 0.119401, 0.119048, 0.143058, 0.138388, 0.119401, 0.119048, 0.143058]"
O=C(NC(C)C)c1ccc(C[N+](OC)=Cc2ccccc2)cc1,"[-0.729919, 0.566017, -0.417435, 0.259597, -0.391348, -0.396307, -0.034617, -0.111143, -0.132653, 0.081114, -0.153087, 0.223381, -0.136745, -0.174234, 0.068155, 0.03511, -0.107107, -0.091043, -0.066484, -0.091898, -0.115998, -0.136048, -0.107301, 0.351256, 0.045537, 0.112649, 0.120853, 0.119919, 0.109672, 0.118475, 0.118405, 0.12919, 0.133253, 0.172772, 0.149655, 0.139558, 0.116137, 0.136821, 0.203859, 0.121919, 0.122834, 0.119422, 0.120882, 0.137555, 0.133358, 0.126012]"
O=C1N(C[NH+]2CCN(c3ccccc3)CC2)C(=O)C2N1CCCC2,"[-0.606728, 0.596186, -0.27571, 0.054851, -0.036446, -0.066033, -0.052094, -0.201336, 0.179586, -0.211679, -0.083059, -0.151234, -0.081077, -0.220101, -0.059265, -0.063896, 0.520526, -0.528798, 0.003869, -0.24137, 0.000613, -0.147403, -0.115439, -0.156914, 0.150476, 0.158304, 0.330221, 0.14029, 0.149155, 0.100067, 0.085506, 0.122346, 0.106859, 0.103982, 0.106921, 0.113948, 0.122686, 0.083646, 0.132386, 0.119792, 0.124609, 0.076809, 0.082673, 0.096078, 0.08433, 0.079922, 0.07832, 0.100444, 0.093183]"
Cc1ccc2c(c1)=NC(C(C(C)C)n1cnnc1)N=2,"[-0.382224, 0.203293, -0.099858, -0.151127, 0.226211, 0.235022, -0.248551, -0.468631, 0.19402, 0.031263, 0.08278, -0.368886, -0.368886, -0.022896, 0.108714, -0.372663, -0.372663, 0.108714, -0.455212, 0.132102, 0.132102, 0.132102, 0.131315, 0.134789, 0.137169, 0.130148, 0.112776, 0.058282, 0.11291, 0.11291, 0.11291, 0.11291, 0.11291, 0.11291, 0.171665, 0.171665]"
O=Cc1c(NCC[NH+]2CCOCC2)nnc(-c2ccccc2)c1,"[-0.466756, 0.335135, -0.108995, 0.355717, -0.32251, -0.00536, -0.074564, 0.000728, -0.084995, 0.047522, -0.352086, 0.03782, -0.0905, -0.316004, -0.230316, 0.149003, 0.027083, -0.138095, -0.091397, -0.102381, -0.093114, -0.136645, -0.10658, 0.082367, 0.303976, 0.089252, 0.086909, 0.127772, 0.137654, 0.344328, 0.130433, 0.14603, 0.092881, 0.069109, 0.070899, 0.101222, 0.146398, 0.131302, 0.107232, 0.111415, 0.109073, 0.109488, 0.115801, 0.15375]"
O=C(OC)c1c(N(C)C)c2c(nc1CC)-c1c(cccc1)CC2,"[-0.609928, 0.623206, -0.244556, -0.129837, -0.255133, 0.156008, -0.148913, -0.224425, -0.224776, -0.042363, 0.179283, -0.399704, 0.25892, -0.145656, -0.310105, -0.026606, 0.080321, -0.162065, -0.086418, -0.110853, -0.120004, -0.162752, -0.146277, 0.116406, 0.116406, 0.116406, 0.102207, 0.102207, 0.102207, 0.102207, 0.102207, 0.102207, 0.095767, 0.095767, 0.100329, 0.100329, 0.100329, 0.112504, 0.106374, 0.106877, 0.102401, 0.094158, 0.094158, 0.090591, 0.090591]"
[O-]C(=O)C1=C[C@@H](OC(C)C)[C@H](NC(=O)C)[C@H](C=C)C1,"[-0.826299, 0.711342, -0.823342, -0.034866, -0.233464, 0.15349, -0.364853, 0.294152, -0.398671, -0.413995, 0.076726, -0.433161, 0.669615, -0.746987, -0.483518, -0.012702, -0.06019, -0.344684, -0.179183, 0.119521, 0.051139, 0.032689, 0.117357, 0.117236, 0.112601, 0.119542, 0.124147, 0.111723, 0.065793, 0.331845, 0.154912, 0.165423, 0.15535, 0.079694, 0.099401, 0.134179, 0.141563, 0.104415, 0.112056]"
S1C(N=C(N)[C@@H]2Oc3c(cccc3)OC2)=NCC1,"[-0.17124, 0.398693, -0.603206, 0.470788, -0.618253, 0.055884, -0.248294, 0.141157, 0.142932, -0.203056, -0.10932, -0.114317, -0.197785, -0.255996, 0.000708, -0.550294, 0.065204, -0.142223, 0.376465, 0.381514, 0.109829, 0.138553, 0.108684, 0.108847, 0.140961, 0.096498, 0.102484, 0.080479, 0.077522, 0.10944, 0.107343]"
CCc1ncsc1NC(=O)NC(C)C1COc2ccccc21,"[-0.321291, -0.117936, 0.109513, -0.441905, -0.003312, 0.025293, 0.087171, -0.422182, 0.69861, -0.675516, -0.494927, 0.204702, -0.399165, -0.087782, 0.044305, -0.301732, 0.224353, -0.228313, -0.085209, -0.144913, -0.119947, -0.041949, 0.105791, 0.105791, 0.105791, 0.088414, 0.088414, 0.153137, 0.355839, 0.351186, 0.0574, 0.119911, 0.119911, 0.119911, 0.086998, 0.085053, 0.085053, 0.133241, 0.108856, 0.104901, 0.116533]"
O[N@@+]12[C@@H]3[C@@H]([C@@H](CCCCO)[NH2+]C[C@@H]3CCC1)CCC2,"[-0.466153, 0.301849, 0.013942, -0.073375, 0.113144, -0.193648, -0.126786, -0.175705, 0.136644, -0.663221, -0.20892, -0.019635, -0.030341, -0.177892, -0.131627, -0.107582, -0.169099, -0.133971, -0.106013, 0.459865, 0.133341, 0.101901, 0.099483, 0.099489, 0.100438, 0.080247, 0.084572, 0.086241, 0.078147, 0.042958, 0.0584, 0.436998, 0.362194, 0.351393, 0.123093, 0.107662, 0.08329, 0.096555, 0.095074, 0.108121, 0.085154, 0.13135, 0.153845, 0.100528, 0.093386, 0.091139, 0.102783, 0.129521, 0.14122]"
s1c([NH+]=C(N)N)nc(-c2cn(C)c(C=O)c2)c1,"[0.064996, 0.321374, -0.424194, 0.696845, -0.697828, -0.673765, -0.478972, 0.212382, -0.038836, -0.056197, 0.071258, -0.239913, -0.012544, 0.311396, -0.562862, -0.20347, -0.283752, 0.407574, 0.429963, 0.374085, 0.414618, 0.42072, 0.140744, 0.144173, 0.125685, 0.125802, 0.066602, 0.15141, 0.192706]"
O=C(NC1CC1)c1ccc(Oc2nccnc2N2CCCCC2)cc1,"[-0.701456, 0.552832, -0.402852, 0.15145, -0.261889, -0.261998, -0.067521, -0.08974, -0.195155, 0.256661, -0.241263, 0.317746, -0.411277, -0.002615, 0.019534, -0.428867, 0.214393, -0.136765, -0.026581, -0.147013, -0.120821, -0.142014, -0.016776, -0.200713, -0.086301, 0.345675, 0.080902, 0.12277, 0.12277, 0.12277, 0.12277, 0.127393, 0.151162, 0.103653, 0.104421, 0.070841, 0.070841, 0.081722, 0.081722, 0.067954, 0.067954, 0.081722, 0.081722, 0.070841, 0.070841, 0.151162, 0.127393]"
CC(=C[C@H](C)[C@@H](C)O)CC[C@@H](O)Cc1cc(=O)c(C)c(O)o1,"[-0.368768, 0.14942, -0.24229, 0.023352, -0.356445, 0.277834, -0.41278, -0.671621, -0.17503, -0.202533, 0.282759, -0.652853, -0.288624, 0.336265, -0.400112, 0.46298, -0.675303, -0.207276, -0.311896, 0.475433, -0.510043, -0.231035, 0.115457, 0.115457, 0.115457, 0.086909, 0.054608, 0.107138, 0.107138, 0.107138, 0.039114, 0.117579, 0.117579, 0.117579, 0.424383, 0.079702, 0.079702, 0.088529, 0.088529, 0.031613, 0.434189, 0.129021, 0.129021, 0.17276, 0.118444, 0.118444, 0.118444, 0.48463]"
[P@@]([O-])(=O)(N[C@@H](C([O-])=O)Cc1ccccc1)[C@@H]([NH3+])C,"[1.177226, -0.873, -0.889176, -0.647985, 0.088566, 0.637838, -0.735364, -0.800601, -0.213769, 0.116033, -0.162996, -0.105364, -0.125616, -0.105364, -0.162996, -0.028186, -0.426457, -0.364557, 0.279564, 0.051086, 0.085957, 0.085957, 0.113154, 0.102654, 0.101984, 0.102654, 0.113154, 0.089397, 0.374363, 0.374363, 0.374363, 0.124372, 0.124372, 0.124372]"
S=c1sc(C([O-])=O)c(C)n1-c1ccccc1,"[-0.639875, 0.200895, 0.118227, -0.233669, 0.737185, -0.791077, -0.809656, 0.232049, -0.394216, -0.077888, 0.169842, -0.164342, -0.078468, -0.095242, -0.076742, -0.16171, 0.15057, 0.143315, 0.143841, 0.137349, 0.118295, 0.115863, 0.117175, 0.138278]"
O1c2c(cc3c(c2)C2[N+](C)=CC4=C(OC)C(OC)C=CC4=C2C3)OC1,"[-0.278266, 0.156213, 0.159492, -0.245033, 0.066264, -0.020286, -0.244913, 0.033283, 0.110085, -0.26657, 0.107307, -0.162447, 0.250718, -0.150658, -0.145947, 0.102198, -0.289772, -0.136605, -0.154154, -0.119475, 0.010548, 0.018159, -0.20151, -0.275479, 0.225487, 0.154863, 0.152774, 0.112348, 0.153868, 0.14155, 0.15037, 0.154625, 0.124245, 0.114376, 0.120916, 0.106962, 0.112666, 0.095132, 0.097242, 0.132166, 0.120804, 0.111802, 0.113706, 0.090591, 0.090352]"
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]"
C#CCN(CC)c1c(N)n(CCCC)c(=O)[nH]c1=O,"[-0.430463, 0.01625, -0.011283, -0.16552, 0.028751, -0.359126, -0.237785, 0.376994, -0.624134, -0.20825, -0.02409, -0.154865, -0.068021, -0.327306, 0.668599, -0.694835, -0.495669, 0.52355, -0.643625, 0.272569, 0.09985, 0.09985, 0.060153, 0.060153, 0.105202, 0.105202, 0.105202, 0.373862, 0.373862, 0.098266, 0.098266, 0.079677, 0.079677, 0.067521, 0.067521, 0.099078, 0.099078, 0.099078, 0.386759]"
CNc1c(NS(=O)(=O)c2cccs2)c(=O)oc2ccccc12,"[-0.166251, -0.232124, 0.210658, -0.115949, -0.504507, 1.211672, -0.656478, -0.621315, -0.241435, -0.066088, -0.103584, -0.150725, 0.165903, 0.540405, -0.670698, -0.278883, 0.259696, -0.206947, -0.055875, -0.116175, -0.109318, -0.112574, 0.082591, 0.116454, 0.118567, 0.329796, 0.367394, 0.144467, 0.144097, 0.189531, 0.145764, 0.118577, 0.117606, 0.145751]"
CCC(CC)CCN1C(=O)COc2ccc(C[NH3+])cc21,"[-0.327752, -0.105781, 0.031572, -0.107868, -0.329031, -0.188477, -0.02398, -0.144427, 0.518951, -0.632544, -0.075259, -0.237478, 0.170284, -0.192536, -0.144043, 0.047164, 0.007154, -0.439525, -0.220836, 0.078547, 0.100206, 0.101825, 0.097694, 0.063664, 0.062441, 0.047069, 0.067646, 0.067477, 0.09962, 0.097998, 0.098485, 0.07401, 0.085708, 0.088265, 0.093961, 0.131317, 0.119403, 0.143563, 0.122848, 0.113797, 0.10421, 0.385706, 0.406287, 0.395618, 0.147049]"
COc1cc(OC)c(-c2cnn(C)c(=O)c2CN)c(OC)c1,"[-0.12965, -0.229799, 0.332681, -0.413467, 0.281985, -0.204972, -0.130862, -0.225242, 0.073019, 0.001546, -0.2836, 0.127275, -0.25231, 0.424496, -0.648138, -0.088434, 0.067656, -0.760596, 0.27153, -0.204918, -0.130976, -0.408506, 0.110038, 0.110038, 0.110038, 0.147494, 0.110541, 0.110541, 0.110541, 0.121959, 0.129816, 0.129816, 0.129816, 0.066983, 0.066983, 0.298782, 0.298782, 0.110541, 0.110541, 0.110541, 0.147494]"
CCOC(=O)C(NC(C)=O)([NH2+]C1CCCCC1)C(F)(F)F,"[-0.376223, 0.118844, -0.251207, 0.530247, -0.47642, 0.084263, -0.47767, 0.686316, -0.495272, -0.604183, -0.304489, 0.146466, -0.194283, -0.11623, -0.13263, -0.11623, -0.194283, 0.708925, -0.219754, -0.219754, -0.219754, 0.127669, 0.127669, 0.127669, 0.093676, 0.093676, 0.360817, 0.170772, 0.170772, 0.170772, 0.371949, 0.371949, 0.082097, 0.09816, 0.09816, 0.078794, 0.078794, 0.073009, 0.073009, 0.078794, 0.078794, 0.09816, 0.09816]"
COc1cc2c(c(OC)c1OC)CC(C(=O)[O-])=C2C,"[-0.128818, -0.208055, 0.172174, -0.30864, 0.031801, -0.08542, 0.129253, -0.203383, -0.122683, 0.004375, -0.244851, -0.132331, -0.170504, -0.145159, 0.727376, -0.831491, -0.829056, 0.072627, -0.352909, 0.106874, 0.106874, 0.106874, 0.127977, 0.097652, 0.097652, 0.097652, 0.096635, 0.096635, 0.096635, 0.11453, 0.11453, 0.121726, 0.121726, 0.121726]"
Cc1nc2c3c(F)cccc3nn2c(C)c1CC(=O)[O-],"[-0.404244, 0.313462, -0.476178, 0.275961, -0.235563, 0.307894, -0.160201, -0.277279, -0.03921, -0.20375, 0.204206, -0.463774, 0.117818, 0.221048, -0.400234, -0.065688, -0.299332, 0.745425, -0.808811, -0.840477, 0.134112, 0.134112, 0.134112, 0.148939, 0.113444, 0.127903, 0.147096, 0.147096, 0.147096, 0.127509, 0.127509]"
CC(C)COC1CC(OC(=O)c2ncn(-c3ccccc3)n2)C1(C)C,"[-0.361063, 0.095126, -0.361063, 0.026669, -0.326164, 0.150283, -0.279359, 0.1632, -0.253088, 0.579796, -0.585327, 0.172512, -0.453623, 0.125921, 0.148799, 0.135268, -0.169752, -0.07321, -0.09846, -0.07321, -0.169752, -0.344942, 0.11581, -0.37776, -0.37776, 0.102596, 0.102596, 0.102596, 0.050754, 0.102596, 0.102596, 0.102596, 0.056601, 0.056601, 0.044242, 0.116758, 0.116758, 0.066474, 0.177716, 0.136772, 0.117267, 0.115172, 0.117267, 0.136772, 0.11107, 0.11107, 0.11107, 0.11107, 0.11107, 0.11107]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(NC(=O)C)ccc3)c2)cc1)NC,"[-0.714244, 0.735143, -0.302837, 0.276322, -0.193441, -0.098895, 0.016562, 0.109224, 0.007015, -0.226824, 0.248502, -0.010288, 0.329318, -0.464985, 0.702543, -0.675593, -0.510671, -0.232392, -0.009296, -0.213945, -0.159208, -0.103439, -0.197277, -0.411669, -0.15859, 0.1427, 0.13021, 0.13496, 0.142677, 0.13956, 0.383052, 0.184501, 0.160001, 0.16547, 0.172576, 0.146408, 0.177473, 0.198704, 0.12719, 0.151913, 0.385852, 0.095799, 0.119836, 0.100085]"
S(C[C@](O)(c1[nH]c2c(cc(C#N)cc2)c1)C)CC,"[-0.196199, -0.227566, 0.357561, -0.626902, 0.119526, -0.307184, 0.186864, 0.022376, -0.14071, -0.005027, 0.339338, -0.573421, -0.127574, -0.183904, -0.319536, -0.442832, -0.082617, -0.321041, 0.128808, 0.128808, 0.435947, 0.361065, 0.136398, 0.123095, 0.140929, 0.151815, 0.130535, 0.130535, 0.130535, 0.103957, 0.103957, 0.107487, 0.107487, 0.107487]"
Cc1nccc(-c2cccc(N3CCC([NH+]4CC(O)C4)CC3)c2)n1,"[-0.446073, 0.500968, -0.498591, 0.171998, -0.23581, 0.287861, 0.032757, -0.162914, -0.066883, -0.199204, 0.185629, -0.216769, -0.018918, -0.210782, 0.100342, 0.003109, -0.121985, 0.241622, -0.630243, -0.121985, -0.210782, -0.018918, -0.228438, -0.504209, 0.14471, 0.14471, 0.14471, 0.104319, 0.147606, 0.106329, 0.110266, 0.119316, 0.078536, 0.078536, 0.105321, 0.105321, 0.087655, 0.335162, 0.136934, 0.136934, 0.060909, 0.450346, 0.136934, 0.136934, 0.105321, 0.105321, 0.078536, 0.078536, 0.129016]"
[NH+](=CNc1ccc(-c2nc[nH]c2)cc1)C(CC)CC,"[-0.300613, 0.278733, -0.320368, 0.205431, -0.189991, -0.108669, 0.030869, 0.109378, -0.565055, 0.147605, -0.214561, -0.103836, -0.112043, -0.208907, 0.149078, -0.13688, -0.321398, -0.127737, -0.327793, 0.369644, 0.170045, 0.390947, 0.137971, 0.102961, 0.131895, 0.372577, 0.144638, 0.119116, 0.148342, 0.082831, 0.076514, 0.084237, 0.106596, 0.104117, 0.103659, 0.078274, 0.082571, 0.106006, 0.099461, 0.104354]"
CCOC(=O)c1csc(=O)n1Cc1nnc(C)o1,"[-0.36035, 0.124391, -0.269096, 0.568066, -0.558656, -0.006636, -0.196887, 0.065099, 0.445849, -0.571519, -0.093124, -0.121562, 0.384493, -0.349416, -0.402178, 0.483839, -0.45556, -0.227805, 0.11891, 0.11891, 0.11891, 0.073069, 0.073069, 0.207948, 0.159035, 0.159035, 0.170722, 0.170722, 0.170722]"
O=C([O-])C1OC2(CC[NH+](Cc3ccccc3)CC2)c2ccccc21,"[-0.84225, 0.678032, -0.780589, 0.04914, -0.376839, 0.278648, -0.242871, -0.024428, -0.009287, -0.103059, 0.061429, -0.145948, -0.092744, -0.097197, -0.092744, -0.145948, -0.024428, -0.242871, -0.028382, -0.129336, -0.102846, -0.101942, -0.130418, 0.011144, 0.075199, 0.117001, 0.117001, 0.114476, 0.114476, 0.323318, 0.135105, 0.135105, 0.124515, 0.109842, 0.107327, 0.109842, 0.124515, 0.114476, 0.114476, 0.117001, 0.117001, 0.125083, 0.110603, 0.110344, 0.119018]"
NC(=O)c1nc(C([NH3+])c2cccc(C(F)(F)F)c2)no1,"[-0.652548, 0.571191, -0.651094, 0.274152, -0.438552, 0.293419, 0.081265, -0.459855, 0.04621, -0.125276, -0.066491, -0.083074, -0.123152, 0.761732, -0.252921, -0.252768, -0.260299, -0.136291, -0.252314, -0.041721, 0.411838, 0.411838, 0.168479, 0.408822, 0.408822, 0.408822, 0.133609, 0.126292, 0.134485, 0.155381]"
NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)CC1(O)CCCCC1,"[-0.680319, 0.63868, -0.740959, -0.251485, -0.017011, -0.116233, 0.265486, -0.343596, 0.55139, -0.674418, -0.20874, -0.107355, -0.197027, 0.157528, -0.431722, 0.60932, -0.672495, -0.387559, 0.385836, -0.674691, -0.220913, -0.110423, -0.124338, -0.110423, -0.220913, 0.374504, 0.374504, 0.126892, 0.377656, 0.119254, 0.119254, 0.085062, 0.085062, 0.087186, 0.087186, 0.087202, 0.367972, 0.12224, 0.12224, 0.379624, 0.090485, 0.090485, 0.06822, 0.06822, 0.065857, 0.065857, 0.06822, 0.06822, 0.090485, 0.090485]"
CCN(C)C(=O)Cn1ncc(N2CCOC(CC[NH3+])C2)cc1=O,"[-0.354809, 0.026646, -0.127346, -0.226313, 0.511849, -0.657897, -0.189658, 0.037024, -0.239029, -0.05181, 0.2252, -0.079955, -0.067587, 0.044186, -0.349799, 0.189894, -0.239912, 0.066693, -0.450211, -0.11809, -0.407835, 0.493382, -0.703683, 0.114364, 0.114364, 0.114364, 0.077352, 0.077352, 0.119567, 0.119567, 0.119567, 0.141018, 0.141018, 0.13695, 0.10235, 0.10235, 0.080568, 0.080568, 0.046199, 0.108133, 0.108133, 0.086672, 0.086672, 0.4008, 0.4008, 0.4008, 0.114496, 0.114496, 0.160536]"
C=CCc1cc(OC)c2oc(=O)c3ccc(OC)c4oc(=O)c1c2c34,"[-0.350665, -0.018447, -0.18019, 0.160339, -0.25587, 0.212161, -0.174829, -0.135804, 0.109637, -0.225109, 0.603029, -0.616435, -0.126073, -0.046027, -0.210426, 0.198174, -0.189088, -0.137594, 0.136459, -0.256218, 0.603708, -0.596943, -0.176212, -0.008387, -0.021548, 0.137597, 0.137597, 0.096888, 0.109677, 0.109677, 0.138037, 0.113985, 0.113985, 0.113985, 0.131694, 0.157282, 0.113985, 0.113985, 0.113985]"
Nc1c(-n2ccnc2)ncnc1-n1nnc2ccccc12,"[-0.593895, 0.108479, 0.245472, -0.015894, -0.101075, -0.031978, -0.503499, 0.112039, -0.450755, 0.232552, -0.393816, 0.23625, 0.046271, -0.06193, -0.303806, 0.112815, -0.1342, -0.097974, -0.070578, -0.160457, 0.087006, 0.343354, 0.343354, 0.152712, 0.133286, 0.161775, 0.102142, 0.138266, 0.119072, 0.121689, 0.123324]"
C#CC[NH+](C)CC1C[NH+]2CCC1CC2CNS(C)(=O)=O,"[-0.353985, -0.010191, -0.030021, 0.034933, -0.246202, -0.081827, -0.045342, -0.069846, -0.036625, -0.021988, -0.183249, -0.008687, -0.212928, 0.10533, -0.034157, -0.557753, 1.346881, -0.567679, -0.693505, -0.693505, 0.28237, 0.162873, 0.162873, 0.33423, 0.147359, 0.147359, 0.147359, 0.125888, 0.125888, 0.104256, 0.129132, 0.129132, 0.347551, 0.112344, 0.112344, 0.100107, 0.100107, 0.081, 0.107883, 0.107883, 0.094423, 0.092539, 0.092539, 0.353761, 0.219714, 0.219714, 0.219714]"
O=c1[nH]n2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1cccnc1,"[-0.670007, 0.503619, -0.33261, -0.041907, 0.544997, -0.630894, -0.415874, 0.277269, 0.014138, -0.123213, -0.092072, -0.083909, -0.092072, -0.123213, -0.311428, 0.275176, -0.250664, -0.148024, 0.066232, -0.100458, -0.135157, 0.090793, -0.432228, 0.05665, 0.368615, 0.178152, 0.122887, 0.116034, 0.110636, 0.116034, 0.122887, 0.357409, 0.114329, 0.114329, 0.131088, 0.127196, 0.090226, 0.085033]"
CCCCC1(C)CN(C(C)C(=O)[O-])c2cc(C)c(C)cc2N1,"[-0.330288, -0.069825, -0.118597, -0.211132, 0.285553, -0.40983, -0.103879, -0.181678, 0.021865, -0.370091, 0.692673, -0.788133, -0.851015, 0.072376, -0.284917, 0.065264, -0.354143, 0.073597, -0.35356, -0.29028, 0.143501, -0.490991, 0.096059, 0.096059, 0.096059, 0.063441, 0.063441, 0.072707, 0.072707, 0.07939, 0.07939, 0.116265, 0.116265, 0.116265, 0.079962, 0.079962, 0.067593, 0.114079, 0.114079, 0.114079, 0.123364, 0.111863, 0.111863, 0.111863, 0.111863, 0.111863, 0.111863, 0.126559, 0.294622]"
Cn1cnnc1SCNC(=O)c1cc2ccccc2o1,"[-0.23845, 0.046458, 0.090819, -0.373267, -0.384193, 0.205806, -0.091957, 0.032812, -0.365898, 0.525685, -0.648723, 0.073418, -0.220798, 0.008274, -0.123633, -0.123261, -0.077291, -0.205019, 0.217031, -0.208694, 0.135551, 0.149728, 0.126805, 0.17399, 0.105773, 0.120156, 0.35712, 0.18927, 0.126244, 0.112558, 0.115063, 0.148624]"
CCC(C)(NC(=O)c1ccccn1)C(=O)NC1CCCCC1,"[-0.321916, -0.156372, 0.214305, -0.410827, -0.425298, 0.535549, -0.644602, 0.120395, -0.157784, -0.023309, -0.142917, 0.110814, -0.419105, 0.51797, -0.680027, -0.415207, 0.164365, -0.186608, -0.117845, -0.123648, -0.117845, -0.186608, 0.105186, 0.105186, 0.105186, 0.094501, 0.094501, 0.131698, 0.131698, 0.131698, 0.324145, 0.14564, 0.12684, 0.131982, 0.100883, 0.347304, 0.047887, 0.083371, 0.083371, 0.068407, 0.068407, 0.067536, 0.067536, 0.068407, 0.068407, 0.083371, 0.083371]"
Clc1n2c(nc1C)c1n(C)nc(C)c1nc2CC,"[-0.035451, 0.049486, -0.112192, 0.27556, -0.522597, 0.202203, -0.376633, -0.04696, 0.223746, -0.252982, -0.440591, 0.190103, -0.376205, 0.062373, -0.450093, 0.379387, -0.184147, -0.314299, 0.134622, 0.134622, 0.134622, 0.130752, 0.130752, 0.130752, 0.13329, 0.13329, 0.13329, 0.103827, 0.103827, 0.108548, 0.108548, 0.108548]"
O=C(NC1CCCCC1)C1OC(CC[NH+]2CC[NH2+]CC2)CCC1O,"[-0.708535, 0.545298, -0.433963, 0.163407, -0.185438, -0.120592, -0.128406, -0.120592, -0.185438, -0.01609, -0.333992, 0.213655, -0.224956, -0.036541, -0.011187, -0.08606, -0.038654, -0.185419, -0.038654, -0.08606, -0.205025, -0.200576, 0.208766, -0.607925, 0.349155, 0.051787, 0.084215, 0.084215, 0.070491, 0.070491, 0.068266, 0.068266, 0.070491, 0.070491, 0.084215, 0.084215, 0.088777, 0.050029, 0.106783, 0.106783, 0.120654, 0.120654, 0.331096, 0.147497, 0.147497, 0.136079, 0.136079, 0.372791, 0.372791, 0.136079, 0.136079, 0.147497, 0.147497, 0.099397, 0.099397, 0.096603, 0.096603, 0.068428, 0.401585]"
Fc1ccc(C2(c3noc(Cc4ncccn4)n3)CCOC2)cc1,"[-0.171179, 0.294122, -0.225109, -0.104722, 0.030539, 0.027389, 0.31085, -0.307839, -0.088692, 0.467808, -0.346703, 0.440712, -0.459477, 0.168101, -0.188679, 0.168101, -0.459477, -0.532631, -0.203042, 0.080127, -0.342838, 0.021921, -0.104722, -0.225109, 0.150114, 0.116348, 0.177204, 0.177204, 0.111819, 0.152503, 0.111819, 0.102121, 0.102121, 0.063532, 0.063532, 0.077888, 0.077888, 0.116348, 0.150114]"
CC(=O)C(C)n1c(=O)c2c(nc3oc(C(C)(C)C)cn23)n(C)c1=O,"[-0.477569, 0.545649, -0.559024, 0.061299, -0.377059, -0.265763, 0.508195, -0.611175, -0.168679, 0.290965, -0.585551, 0.472806, -0.184065, 0.145681, 0.214674, -0.383305, -0.383305, -0.383305, -0.15794, -0.005411, -0.111515, -0.199116, 0.591912, -0.613821, 0.163114, 0.163114, 0.163114, 0.12408, 0.128281, 0.128281, 0.128281, 0.117897, 0.117897, 0.117897, 0.117897, 0.117897, 0.117897, 0.117897, 0.117897, 0.117897, 0.194182, 0.127302, 0.127302, 0.127302]"
CCc1nnc(N(C)Cc2ncnn2C)c(C#N)c1CC,"[-0.317251, -0.142254, 0.146712, -0.238997, -0.239321, 0.266442, -0.073576, -0.230134, -0.11241, 0.261155, -0.519268, 0.16567, -0.427908, 0.179965, -0.252479, -0.11243, 0.331524, -0.49421, 0.080105, -0.123674, -0.319066, 0.107366, 0.107366, 0.107366, 0.091092, 0.091092, 0.119114, 0.119114, 0.119114, 0.123823, 0.123823, 0.141281, 0.129879, 0.129879, 0.129879, 0.098293, 0.098293, 0.111544, 0.111544, 0.111544]"
COc1ccc(-c2cc(C(N)=[NH2+])c(C(C)C)o2)c(OC)c1,"[-0.131249, -0.238215, 0.301173, -0.279443, -0.067565, -0.137903, 0.20607, -0.27127, -0.202162, 0.57932, -0.626614, -0.64257, 0.201399, 0.052766, -0.353223, -0.353741, -0.181226, 0.259887, -0.20885, -0.132085, -0.374026, 0.108003, 0.108003, 0.108003, 0.128359, 0.118716, 0.171556, 0.408977, 0.408977, 0.409747, 0.409747, 0.0715, 0.111952, 0.111952, 0.111952, 0.111952, 0.111952, 0.111952, 0.108654, 0.108654, 0.108654, 0.150264]"
Cc1oc(-c2ccno2)cc1S(=O)(=O)Nc1ccc(Cl)cn1,"[-0.445336, 0.379841, -0.154937, 0.143347, 0.17369, -0.265101, 0.060496, -0.304225, -0.061631, -0.183453, -0.282517, 1.26566, -0.634429, -0.634429, -0.570192, 0.417349, -0.219395, -0.087843, 0.075063, -0.136264, 0.047293, -0.43897, 0.166511, 0.166511, 0.166511, 0.187324, 0.168888, 0.197266, 0.372519, 0.163567, 0.15231, 0.114579]"
Clc1c(C#N)c(NCC)c(C#N)c(NCC)c1C#N,"[-0.026672, 0.157703, -0.146678, 0.318405, -0.503521, 0.271847, -0.296683, 0.069042, -0.352778, -0.188217, 0.330848, -0.479356, 0.25941, -0.435232, 0.079141, -0.353115, -0.155134, 0.325068, -0.502972, 0.324143, 0.080107, 0.084711, 0.124245, 0.11918, 0.117853, 0.306648, 0.072923, 0.052069, 0.117338, 0.110771, 0.118905]"
CC=C(C)c1nnc(NC(=O)c2cccs2)s1,"[-0.324318, -0.054866, 0.042017, -0.361546, 0.153035, -0.312379, -0.341927, 0.339552, -0.406696, 0.601473, -0.599667, -0.16914, -0.100755, -0.1144, -0.161989, 0.118632, 0.01195, 0.121154, 0.121154, 0.121154, 0.097015, 0.127215, 0.127215, 0.127215, 0.37143, 0.148459, 0.142553, 0.176459]"
CC(=O)c1c(O)oc(O)c(C(=O)Nc2cccc(N=CNN)c2)c1=O,"[-0.446258, 0.548928, -0.448541, -0.429603, 0.626126, -0.549974, -0.293654, 0.569147, -0.477962, -0.455764, 0.615666, -0.621022, -0.414392, 0.269217, -0.239469, -0.067103, -0.225927, 0.250604, -0.506503, 0.243014, -0.229127, -0.595099, -0.303456, 0.494623, -0.583672, 0.152994, 0.166735, 0.167472, 0.442084, 0.501551, 0.327518, 0.132614, 0.111329, 0.120713, 0.105382, 0.316133, 0.290822, 0.302221, 0.132633]"
O1O[C@]2(C)O[C@]3(C)O[C@@]1(C)[C@@]2(Cc1ccccc1)CC3,"[-0.249873, -0.249873, 0.43817, -0.441231, -0.439638, 0.514883, -0.456075, -0.439638, 0.43817, -0.441231, -0.07209, -0.200253, 0.109946, -0.150367, -0.097115, -0.110246, -0.097115, -0.150367, -0.13721, -0.258945, 0.150298, 0.150298, 0.150298, 0.143183, 0.143183, 0.143183, 0.150298, 0.150298, 0.150298, 0.10061, 0.10061, 0.109955, 0.105435, 0.10581, 0.105435, 0.109955, 0.097693, 0.097693, 0.112783, 0.112783]"
C[NH+](CC#N)C1CCN(c2cccc(OC(F)(F)F)c2)C1=O,"[-0.260428, 0.039233, -0.10971, 0.3409, -0.45902, -0.004405, -0.210998, -0.021099, -0.139841, 0.206899, -0.194211, -0.046856, -0.213824, 0.286499, -0.410381, 0.967615, -0.261111, -0.261111, -0.261111, -0.289795, 0.483665, -0.569505, 0.152776, 0.152776, 0.152776, 0.340338, 0.199634, 0.199634, 0.167471, 0.128508, 0.128508, 0.100364, 0.100364, 0.130438, 0.122319, 0.150657, 0.16203]"
O=C1NCCN(C(=O)NCC2CCCO2)C1c1cccs1,"[-0.714958, 0.546598, -0.387825, 0.009361, -0.056316, -0.286187, 0.646968, -0.682151, -0.435053, -0.034961, 0.1882, -0.189901, -0.153127, 0.076901, -0.371071, -0.007597, -0.015233, -0.179319, -0.119299, -0.192807, 0.052781, 0.380903, 0.085844, 0.085844, 0.097931, 0.097931, 0.342001, 0.085178, 0.085178, 0.052483, 0.089773, 0.089773, 0.083114, 0.083114, 0.052502, 0.052502, 0.105772, 0.14089, 0.132016, 0.16225]"
Fc1nccc2c1C(=O)N(C)Cc1n-2cnc1C(=O)OC(C)(C)C,"[-0.151788, 0.469879, -0.474904, 0.175912, -0.243462, 0.234718, -0.264629, 0.514069, -0.647785, -0.07943, -0.222273, -0.098864, 0.105698, -0.041639, 0.144108, -0.454534, -0.045923, 0.604815, -0.569054, -0.338839, 0.449934, -0.431115, -0.431115, -0.431115, 0.118855, 0.180596, 0.121837, 0.121837, 0.121837, 0.12782, 0.12782, 0.166601, 0.126682, 0.126682, 0.126682, 0.126682, 0.126682, 0.126682, 0.126682, 0.126682, 0.126682]"
CS(=O)(=O)Nc1nccc(C#N)c1OC1CC1,"[-0.567801, 1.350566, -0.658036, -0.658036, -0.58046, 0.306572, -0.383149, 0.103085, -0.155592, 0.007443, 0.334323, -0.463941, 0.110759, -0.265951, 0.156227, -0.268001, -0.268001, 0.220179, 0.220179, 0.220179, 0.361372, 0.114693, 0.1579, 0.098382, 0.126777, 0.126777, 0.126777, 0.126777]"
O=C(C1COCCO1)N1CCc2cc(Cl)cc(Cl)c2C1,"[-0.612079, 0.462569, 0.032633, 0.002911, -0.319452, 0.02905, 0.028165, -0.320272, -0.149215, -0.039842, -0.186833, 0.107837, -0.227562, 0.174252, -0.133724, -0.239572, 0.126402, -0.107035, -0.041105, -0.0583, 0.098384, 0.089943, 0.089943, 0.072233, 0.072233, 0.07451, 0.07451, 0.097767, 0.097767, 0.108995, 0.108995, 0.141657, 0.158463, 0.092886, 0.092886]"
CC(C)[NH+]1CCC(c2ccnc3c(C(=O)N4CCCC4)ncn23)CC1,"[-0.402428, 0.200568, -0.402428, -0.01751, -0.050139, -0.177832, -0.051564, 0.221103, -0.255045, 0.171259, -0.435489, 0.255777, -0.065995, 0.481257, -0.725289, -0.116332, -0.010885, -0.136743, -0.136743, -0.010885, -0.390305, 0.087135, -0.047878, -0.177832, -0.050139, 0.129135, 0.129135, 0.129135, 0.086111, 0.129135, 0.129135, 0.129135, 0.32263, 0.124192, 0.124192, 0.108408, 0.108408, 0.110501, 0.159858, 0.108846, 0.067866, 0.067866, 0.082169, 0.082169, 0.082169, 0.082169, 0.067866, 0.067866, 0.151057, 0.108408, 0.108408, 0.124192, 0.124192]"
[NH3+]CCCC(=O)COc1ccccc1Br,"[-0.45866, 0.048395, -0.150574, -0.273224, 0.53199, -0.530716, -0.088298, -0.305017, 0.205714, -0.18791, -0.077059, -0.096938, -0.126425, 0.006396, -0.106548, 0.403029, 0.403029, 0.403029, 0.093855, 0.093855, 0.090365, 0.090365, 0.137779, 0.137779, 0.121295, 0.121295, 0.145429, 0.116801, 0.11972, 0.131248]"
COc1cc2[nH]c(=O)n(C(C)(C)CO)c2cc1OC,"[-0.126449, -0.243543, 0.148017, -0.312317, 0.153675, -0.427954, 0.629815, -0.720776, -0.238577, 0.315164, -0.408351, -0.408351, 0.059696, -0.602047, 0.095015, -0.304974, 0.144829, -0.245378, -0.126449, 0.108085, 0.108085, 0.108085, 0.157487, 0.393456, 0.122085, 0.122085, 0.122085, 0.122085, 0.122085, 0.122085, 0.059588, 0.059588, 0.431988, 0.135834, 0.108085, 0.108085, 0.108085]"
Cc1occc1C1C([NH3+])CCC[NH+]1Cc1ccccc1,"[-0.41918, 0.265602, -0.178709, 0.019933, -0.248998, -0.145097, 0.030828, 0.151911, -0.452277, -0.203012, -0.133949, -0.044562, -0.026862, -0.09034, 0.060908, -0.145396, -0.093036, -0.097099, -0.093036, -0.145396, 0.146771, 0.146771, 0.146771, 0.132929, 0.16922, 0.136581, 0.109378, 0.395695, 0.395695, 0.395695, 0.111521, 0.111521, 0.098047, 0.098047, 0.119095, 0.119095, 0.313684, 0.125343, 0.125343, 0.128523, 0.111245, 0.111028, 0.111245, 0.128523]"
CCCC(=O)N=c1sc2cc(NC(C)=O)ccc2n1CCOC,"[-0.327004, -0.054647, -0.274058, 0.640704, -0.628168, -0.581427, 0.327336, -0.000335, -0.007133, -0.205619, 0.222045, -0.446664, 0.680043, -0.496395, -0.736106, -0.170273, -0.155348, 0.114659, -0.066482, -0.070218, 0.043244, -0.301706, -0.13728, 0.099872, 0.099872, 0.099872, 0.065502, 0.065502, 0.11961, 0.11961, 0.15617, 0.379231, 0.161603, 0.161603, 0.161603, 0.143329, 0.128203, 0.113003, 0.113003, 0.074028, 0.074028, 0.098395, 0.098395, 0.098395]"
CC(C)CC(NC(=O)C(C)[NH3+])C(=O)NCC(=O)[O-],"[-0.366157, 0.132456, -0.366157, -0.211836, 0.047687, -0.413708, 0.523501, -0.625202, 0.12546, -0.394496, -0.472566, 0.54213, -0.692974, -0.370358, -0.138384, 0.723792, -0.828098, -0.788214, 0.105445, 0.105445, 0.105445, 0.040236, 0.105445, 0.105445, 0.105445, 0.096197, 0.096197, 0.084878, 0.344616, 0.127177, 0.135059, 0.135059, 0.135059, 0.403897, 0.403897, 0.403897, 0.320477, 0.106904, 0.106904]"
COC(=O)C(OC)(OC)C1OC(=O)C(OC)(OC)C1O,"[-0.133272, -0.19787, 0.501528, -0.549438, 0.237921, -0.288494, -0.129759, -0.288494, -0.129759, 0.051297, -0.269454, 0.542501, -0.532038, 0.232696, -0.29774, -0.122299, -0.29774, -0.122299, 0.105407, -0.581012, 0.121733, 0.121733, 0.121733, 0.107005, 0.107005, 0.107005, 0.107005, 0.107005, 0.107005, 0.115315, 0.107005, 0.107005, 0.107005, 0.107005, 0.107005, 0.107005, 0.10999, 0.393757]"
S1C(N)=N[C@@](c2cc(NC(=O)c3ncccc3)ccc2)(C)C1,"[-0.156442, 0.433067, -0.675211, -0.620611, 0.303414, 0.055303, -0.240693, 0.249595, -0.394865, 0.523827, -0.631994, 0.110719, -0.379657, 0.102324, -0.13126, -0.030914, -0.140483, -0.203601, -0.076892, -0.154462, -0.405663, -0.20027, 0.38002, 0.38002, 0.139845, 0.334066, 0.100491, 0.133569, 0.130142, 0.132191, 0.123463, 0.107385, 0.103377, 0.122563, 0.122563, 0.122563, 0.116255, 0.116255]"
Cc1c(C#N)c2ncn(CCC[NH+](C)C)c(=O)c2n1-c1ccccc1,"[-0.4137, 0.254666, -0.201207, 0.367294, -0.551096, 0.187224, -0.466148, 0.20914, -0.091257, -0.04522, -0.187503, -0.033698, 0.075732, -0.249506, -0.25119, 0.463255, -0.608914, -0.104524, -0.024663, 0.153558, -0.17022, -0.082934, -0.091552, -0.083525, -0.152213, 0.156574, 0.149753, 0.157921, 0.137386, 0.100621, 0.113705, 0.104484, 0.118187, 0.121276, 0.114063, 0.337392, 0.147243, 0.140073, 0.141177, 0.145853, 0.141167, 0.154775, 0.139712, 0.116258, 0.110309, 0.117251, 0.133019]"
Cc1c(I)cnc(Cl)c1F,"[-0.365557, 0.097181, -0.041841, -0.050598, 0.076488, -0.373554, 0.182695, -0.094078, 0.146339, -0.116517, 0.141049, 0.136554, 0.141075, 0.120764]"
CN(C)C(=C1N=C(c2ccccc2)OC1=O)N1CCOCC1,"[-0.234619, -0.000369, -0.234619, 0.274842, -0.156104, -0.479887, 0.355535, -0.012521, -0.118101, -0.095879, -0.093932, -0.095879, -0.118101, -0.324049, 0.523219, -0.691244, -0.117573, -0.072747, 0.052601, -0.355922, 0.052601, -0.072747, 0.12349, 0.12349, 0.12349, 0.12349, 0.12349, 0.12349, 0.115154, 0.113733, 0.109571, 0.113733, 0.115154, 0.100604, 0.100604, 0.076199, 0.076199, 0.076199, 0.076199, 0.100604, 0.100604]"
Cc1ccncc1C(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.393119, 0.201702, -0.197438, 0.124829, -0.414177, 0.099821, -0.151213, 0.484757, -0.490772, -0.251568, 0.207093, -0.099638, 0.070181, -0.088907, 0.136191, -0.082616, 0.07017, -0.090554, 0.200616, -0.100157, 0.136372, 0.14043, 0.137419, 0.143098, 0.100517, 0.106963]"
CN(C)C1=NC(c2ccccc2)(c2ccccc2)C(=O)N1,"[-0.223115, -0.123584, -0.223115, 0.462642, -0.568864, 0.084996, 0.055697, -0.137976, -0.0961, -0.110148, -0.0961, -0.137976, 0.055697, -0.137976, -0.0961, -0.110148, -0.0961, -0.137976, 0.555911, -0.586036, -0.46101, 0.113259, 0.113259, 0.113259, 0.113259, 0.113259, 0.113259, 0.105826, 0.107596, 0.105696, 0.107596, 0.105826, 0.105826, 0.107596, 0.105696, 0.107596, 0.105826, 0.382737]"
CN(C(=O)OC(C)(C)C)C1CCCN(c2ncccc2O)C1,"[-0.215526, -0.226528, 0.688613, -0.670316, -0.347151, 0.454761, -0.431703, -0.431703, -0.431703, 0.100583, -0.181512, -0.137788, -0.036513, -0.213627, 0.220564, -0.447813, 0.05379, -0.14589, -0.192503, 0.211379, -0.510379, -0.081794, 0.110188, 0.110188, 0.110188, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.125376, 0.059584, 0.087601, 0.087601, 0.082505, 0.082505, 0.073108, 0.073108, 0.084372, 0.122121, 0.15129, 0.460856, 0.07458, 0.07458]"
CC1C[NH+](CCNC(=O)OC(C)(C)C)Cc2cccc(N)c21,"[-0.363236, 0.038492, -0.06838, -0.004161, -0.079958, 0.008867, -0.474861, 0.753605, -0.679432, -0.391866, 0.459109, -0.433982, -0.433982, -0.433982, -0.080228, 0.045241, -0.207341, -0.087022, -0.238785, 0.257247, -0.711061, -0.104918, 0.115943, 0.115943, 0.115943, 0.071282, 0.119937, 0.119937, 0.338383, 0.120797, 0.120797, 0.094049, 0.094049, 0.363104, 0.12582, 0.12582, 0.12582, 0.12582, 0.12582, 0.12582, 0.12582, 0.12582, 0.12582, 0.129998, 0.129998, 0.112883, 0.108916, 0.126715, 0.349792, 0.349792]"
Cc1nccn1C1CCCN(C(=O)C(c2ccccc2)[NH+](C)C)C1,"[-0.427878, 0.359856, -0.602579, -0.047166, -0.130586, -0.053605, 0.101969, -0.179355, -0.133361, -0.035204, -0.122832, 0.462431, -0.618471, -0.064602, 0.036647, -0.134363, -0.085236, -0.085698, -0.085236, -0.134363, 0.072018, -0.242534, -0.242534, -0.081487, 0.147215, 0.147215, 0.147215, 0.127203, 0.149823, 0.08795, 0.091678, 0.091678, 0.091483, 0.091483, 0.085662, 0.085662, 0.151221, 0.122923, 0.115138, 0.112991, 0.115138, 0.122923, 0.333318, 0.143278, 0.143278, 0.143278, 0.143278, 0.143278, 0.143278, 0.098292, 0.098292]"
Cc1nc2c(N)ncnc2n(C2CC(O)C(CO)O2)c1=O,"[-0.401683, 0.206756, -0.322186, -0.054737, 0.455055, -0.628121, -0.565666, 0.3074, -0.513567, 0.322956, -0.201703, 0.329182, -0.293713, 0.22481, -0.661238, 0.102683, 0.077779, -0.647003, -0.375744, 0.436683, -0.509613, 0.140255, 0.138863, 0.143054, 0.406959, 0.378039, 0.094564, 0.058378, 0.133629, 0.124859, 0.067827, 0.386704, 0.063744, 0.055526, 0.067971, 0.451296]"
O=C1c2c(NCC[NH2+]CCO)ccc(O)c2C(=N)c2c1cccc2,"[-0.542903, 0.417568, -0.173539, 0.24218, -0.354142, -0.011572, -0.024735, -0.177941, -0.039733, 0.099921, -0.633025, -0.183681, -0.161204, 0.280779, -0.56988, -0.123455, 0.324506, -0.684029, 0.001968, -0.064773, -0.092926, -0.085098, -0.072349, -0.108513, 0.284169, 0.082034, 0.091354, 0.115694, 0.122701, 0.362393, 0.361182, 0.109153, 0.108976, 0.063033, 0.06518, 0.452262, 0.132809, 0.144029, 0.4598, 0.32592, 0.111709, 0.118317, 0.119464, 0.106397]"
O=C([O-])CN(c1ccccc1)S(=O)(=O)C(F)(F)F,"[-0.788941, 0.720341, -0.83012, -0.160595, -0.287148, 0.152453, -0.160425, -0.078146, -0.088005, -0.078146, -0.160425, 0.955974, -0.506586, -0.506586, 0.583846, -0.199849, -0.199849, -0.199849, 0.11694, 0.11694, 0.131412, 0.112226, 0.110902, 0.112226, 0.131412]"
Cc1nn(C)c(Cl)c1C(=O)c1cccc(O)c1,"[-0.389751, 0.289532, -0.444323, 0.194831, -0.258666, 0.144718, -0.024265, -0.273184, 0.477135, -0.562714, -0.022423, -0.163585, -0.059393, -0.240881, 0.346653, -0.565715, -0.256297, 0.137819, 0.137819, 0.137819, 0.138822, 0.138822, 0.138822, 0.110989, 0.11514, 0.145582, 0.463762, 0.142932]"
O=c1c2ccccc2nnn1CSc1nncs1,"[-0.5782, 0.485034, -0.099382, -0.070285, -0.071675, -0.047252, -0.137174, 0.180265, -0.254957, -0.048045, 0.020065, -0.08363, -0.013886, 0.110296, -0.268213, -0.24618, -0.000463, 0.109259, 0.124613, 0.130655, 0.131173, 0.140889, 0.145834, 0.142804, 0.198456]"
CC(C)(C(=O)[O-])n1c(-c2ccc(N)cc2)csc1=O,"[-0.394262, 0.206279, -0.394262, 0.656245, -0.803362, -0.806038, -0.170474, 0.151887, 0.001209, -0.110002, -0.232605, 0.303203, -0.736386, -0.232605, -0.110002, -0.303929, -0.013791, 0.448034, -0.5969, 0.124784, 0.124784, 0.124784, 0.124784, 0.124784, 0.124784, 0.111561, 0.127844, 0.363294, 0.363294, 0.127844, 0.111561, 0.183662]"
Cc1nn(C)c(C)c1-c1nc(N)c2c(n1)CCCC2,"[-0.377859, 0.254722, -0.525883, 0.178912, -0.253851, 0.185744, -0.385125, -0.250386, 0.416286, -0.541342, 0.432979, -0.681039, -0.156651, 0.259216, -0.522521, -0.190566, -0.113575, -0.128121, -0.131644, 0.123122, 0.123122, 0.123122, 0.129522, 0.129522, 0.129522, 0.130605, 0.130605, 0.130605, 0.366293, 0.366293, 0.093952, 0.093952, 0.072623, 0.072623, 0.073419, 0.073419, 0.084192, 0.084192]"
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2,"[-0.526727, 0.349526, -0.139715, -0.047263, -0.01966, 0.192423, 0.03585, -0.449109, 1.166337, -0.581888, -0.611512, -0.123642, -0.074554, -0.08564, -0.057849, -0.080718, -0.077722, 0.457621, -0.629323, -0.196898, -0.112973, -0.128439, -0.154553, 0.160372, 0.368025, 0.137794, 0.12779, 0.123625, 0.125834, 0.130673, 0.124205, 0.089108, 0.084804, 0.080491, 0.080451, 0.078335, 0.090308, 0.094612]"
Oc1c(I)ccnc1I,"[-0.489541, 0.240942, -0.007995, -0.036825, -0.149052, 0.098811, -0.364477, 0.07588, -0.065662, 0.442815, 0.14881, 0.106295]"
CC1CC(C)CN(C(=O)CSc2nn3cnnc3o2)C1,"[-0.362621, 0.063748, -0.197624, 0.063748, -0.362621, -0.062111, -0.138805, 0.548717, -0.66774, -0.29861, 0.049007, 0.305595, -0.339612, 0.075284, 0.082721, -0.32643, -0.430522, 0.428175, -0.187365, -0.062111, 0.108009, 0.108009, 0.108009, 0.056375, 0.080377, 0.080377, 0.056375, 0.108009, 0.108009, 0.108009, 0.086236, 0.086236, 0.179027, 0.179027, 0.194623, 0.086236, 0.086236]"
c1cncc(C[NH+]2CN(Cc3ccco3)c3nc4ccccc4n3C2)c1,"[-0.134302, 0.107278, -0.415392, 0.054535, 0.023326, -0.1062, -0.042902, 0.033747, -0.176461, -0.079257, 0.194729, -0.260915, -0.20301, 0.007732, -0.186312, 0.399888, -0.590946, 0.158418, -0.172089, -0.118772, -0.111003, -0.184457, 0.095434, -0.146116, 0.057038, -0.075581, 0.133121, 0.097088, 0.122125, 0.158766, 0.158766, 0.317429, 0.142568, 0.142568, 0.120538, 0.120538, 0.157625, 0.14829, 0.126404, 0.124789, 0.107689, 0.108758, 0.131119, 0.155483, 0.155483, 0.142445]"
C[NH2+]C(C)(C)c1c[nH]c2cccc(Br)c12,"[-0.183088, -0.232834, 0.345267, -0.435982, -0.435982, -0.137016, -0.054972, -0.268132, 0.178228, -0.199573, -0.087884, -0.190455, 0.068993, -0.110562, -0.0757, 0.137378, 0.137378, 0.137378, 0.354609, 0.354609, 0.133008, 0.133008, 0.133008, 0.133008, 0.133008, 0.133008, 0.158841, 0.367696, 0.135426, 0.114732, 0.123596]"
ClCC(=O)c1c(C)n(CCCC(=O)OC)c(C)c1,"[-0.189393, -0.169563, 0.495773, -0.61309, -0.209542, 0.207647, -0.406892, -0.046924, -0.036662, -0.136072, -0.293651, 0.670249, -0.614399, -0.275667, -0.127245, 0.174854, -0.388482, -0.30381, 0.155218, 0.155218, 0.142094, 0.142094, 0.142094, 0.101166, 0.101166, 0.086443, 0.086443, 0.139664, 0.139664, 0.111682, 0.111682, 0.111682, 0.13171, 0.13171, 0.13171, 0.141436]"
Cc1nc(C)c(-c2nc3c(s2)C(O)C[NH2+]C3)o1,"[-0.457593, 0.51329, -0.566229, 0.234481, -0.380736, 0.036728, 0.145573, -0.439214, 0.175514, -0.153363, 0.08242, 0.228346, -0.624272, -0.055131, -0.193472, -0.059, -0.209281, 0.165348, 0.165348, 0.165348, 0.138956, 0.138956, 0.138956, 0.065631, 0.442838, 0.12423, 0.12423, 0.382941, 0.382941, 0.143107, 0.143107]"
FC(F)(F)c1c2c(ccc1)C(=O)C(C[NH+](C)C)C2,"[-0.25342, 0.774275, -0.2519, -0.258471, -0.198228, 0.12567, -0.094878, -0.050038, -0.092448, -0.047851, 0.450266, -0.522469, -0.116222, -0.051888, 0.073358, -0.247111, -0.243101, -0.208218, 0.121546, 0.128557, 0.135189, 0.150236, 0.123603, 0.120749, 0.339146, 0.142241, 0.149203, 0.142091, 0.13811, 0.141829, 0.138692, 0.123476, 0.118005]"
CC(C)CN1CC23CN(C(=O)NC(C)C)CC(CC2S1(=O)=O)O3,"[-0.365852, 0.109385, -0.365852, -0.045581, -0.29319, -0.109892, 0.265171, -0.114029, -0.216407, 0.641476, -0.731003, -0.475293, 0.276039, -0.39301, -0.39301, -0.106617, 0.190021, -0.199514, -0.22584, 1.188301, -0.657308, -0.657308, -0.375197, 0.106692, 0.106692, 0.106692, 0.053428, 0.106692, 0.106692, 0.106692, 0.079003, 0.079003, 0.108732, 0.108732, 0.103566, 0.103566, 0.332721, 0.046706, 0.114498, 0.114498, 0.114498, 0.114498, 0.114498, 0.114498, 0.101705, 0.101705, 0.088588, 0.120124, 0.120124, 0.179669]"
CC(C)(C)C(=O)Nc1cccc(I)n1,"[-0.385396, 0.151332, -0.386805, -0.376185, 0.557912, -0.610999, -0.432577, 0.425693, -0.249482, 0.005526, -0.197956, 0.224115, -0.123887, -0.434794, 0.120994, 0.118557, 0.122772, 0.118478, 0.121358, 0.123166, 0.117804, 0.110705, 0.110578, 0.337313, 0.160519, 0.127948, 0.14331]"
S=c1n(N)c(C2Oc3c(cccc3)OC2)n[nH]1,"[-0.726988, 0.318142, 0.097055, -0.55474, 0.208452, 0.092482, -0.272705, 0.147546, 0.14192, -0.198891, -0.11009, -0.110395, -0.193365, -0.244368, -0.012087, -0.34042, -0.135395, 0.343865, 0.340552, 0.10425, 0.13718, 0.110384, 0.109477, 0.137555, 0.098578, 0.114955, 0.397052]"
CC1OC(Sc2ccccc2)C(OCc2ccccc2)C(O)C1O,"[-0.387812, 0.181814, -0.316372, 0.125902, -0.172261, 0.075715, -0.139558, -0.09188, -0.105553, -0.09188, -0.139558, 0.061187, -0.306468, 0.025133, 0.070542, -0.149, -0.098331, -0.112633, -0.098331, -0.149, 0.131452, -0.599132, 0.113035, -0.614565, 0.118463, 0.118463, 0.118463, 0.05362, 0.082871, 0.109641, 0.110589, 0.105885, 0.110589, 0.109641, 0.097424, 0.073244, 0.073244, 0.101973, 0.107, 0.105132, 0.107, 0.101973, 0.077671, 0.435694, 0.053511, 0.415459]"
COc1ccc(N(C)C(=O)c2sccc2C2CC2)cn1,"[-0.124984, -0.246341, 0.422557, -0.242538, -0.082964, 0.095748, -0.107055, -0.2294, 0.517039, -0.650706, -0.20213, 0.0831, -0.176672, -0.162299, 0.073131, -0.035603, -0.224585, -0.227415, 0.03294, -0.46526, 0.101252, 0.115298, 0.098683, 0.154756, 0.139771, 0.113564, 0.121672, 0.126357, 0.170015, 0.13506, 0.089571, 0.118511, 0.117462, 0.117235, 0.118593, 0.115638]"
CCOC(=O)c1c(C)noc1C(=O)Cc1ccccc1,"[-0.362373, 0.11727, -0.264064, 0.641084, -0.604841, -0.251775, 0.298019, -0.398535, -0.31247, -0.034046, 0.136003, 0.483536, -0.466968, -0.32343, 0.119258, -0.16129, -0.091219, -0.108476, -0.095832, -0.160759, 0.119535, 0.122012, 0.117702, 0.075417, 0.077013, 0.147294, 0.156646, 0.14666, 0.157046, 0.170544, 0.115074, 0.10434, 0.107282, 0.106589, 0.117755]"
COc1ccc(NC(=O)Cn2ccc(Br)n2)cc1Cl,"[-0.1267, -0.236077, 0.187303, -0.205186, -0.176645, 0.239009, -0.409782, 0.585197, -0.61674, -0.221692, 0.220484, -0.062901, -0.27625, 0.186259, -0.089025, -0.450033, -0.255121, 0.057695, -0.124976, 0.108282, 0.108282, 0.108282, 0.139168, 0.123647, 0.360058, 0.159942, 0.159942, 0.167444, 0.171944, 0.168189]"
O=C1c2ccccc2NC2=NCC(CSc3ccc(F)cc3)N12,"[-0.625497, 0.535344, -0.173275, -0.069265, -0.131148, -0.047563, -0.203046, 0.249303, -0.378031, 0.502482, -0.647744, -0.011877, 0.136717, -0.203793, -0.144088, 0.043086, -0.101713, -0.225139, 0.297386, -0.169991, -0.225139, -0.101713, -0.237974, 0.116179, 0.117468, 0.120217, 0.144961, 0.386937, 0.084951, 0.084951, 0.084257, 0.114898, 0.114898, 0.127377, 0.154105, 0.154105, 0.127377]"
O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1,"[-0.662169, 0.562661, -0.546146, 0.391634, -0.111022, -0.03413, -0.186802, 0.058837, -0.154836, -0.105052, -0.106889, -0.147491, 0.029686, -0.048813, -0.457786, 0.67772, -0.695266, -0.262496, 0.150332, -0.185208, -0.118622, -0.12609, -0.118622, -0.185208, 0.160361, 0.099809, 0.099809, 0.105354, 0.105354, 0.113625, 0.107831, 0.106781, 0.114294, 0.094307, 0.094307, 0.378318, 0.059816, 0.082697, 0.082697, 0.069029, 0.069029, 0.067456, 0.067456, 0.069029, 0.069029, 0.082697, 0.082697]"
O=C1N(N(C)C)C(=O)C(=O)N1c1c2c(ccc1)cccc2,"[-0.520585, 0.607279, -0.179398, -0.012225, -0.261661, -0.264416, 0.409792, -0.429528, 0.431525, -0.448724, -0.277478, 0.141194, -0.004319, 0.074426, -0.131844, -0.086848, -0.159201, -0.143263, -0.094573, -0.083782, -0.137553, 0.106499, 0.1261, 0.126518, 0.130384, 0.106434, 0.124724, 0.122707, 0.120082, 0.145534, 0.119938, 0.113504, 0.115248, 0.113513]"
OCc1c(C(F)F)nn(Cc2cccc(F)c2)c1Cl,"[-0.635436, 0.132907, -0.11596, 0.01485, 0.417747, -0.229122, -0.229122, -0.364281, 0.14424, -0.099335, 0.105825, -0.168232, -0.053454, -0.236692, 0.311971, -0.171787, -0.291304, 0.09447, -0.034963, 0.4399, 0.05946, 0.05946, 0.07344, 0.12597, 0.12597, 0.109079, 0.118707, 0.146, 0.149691]"
Cc1cc(F)c(O)cc1I,"[-0.365959, 0.131597, -0.263115, 0.161122, -0.143341, 0.216211, -0.52949, -0.23671, -0.001703, -0.104739, 0.120665, 0.120665, 0.120665, 0.156677, 0.468289, 0.149165]"
O=C1c2cc(Br)ccc2OC12CC[NH2+]CC2,"[-0.51432, 0.396084, -0.153, -0.096533, 0.081304, -0.136627, -0.074739, -0.186569, 0.270256, -0.274833, 0.188278, -0.235927, 0.005885, -0.202172, 0.005885, -0.235927, 0.146897, 0.144736, 0.157569, 0.128368, 0.128368, 0.111105, 0.111105, 0.377929, 0.377929, 0.111105, 0.111105, 0.128368, 0.128368]"
O=c1cc(-c2ccco2)[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c12,"[-0.691068, 0.499996, -0.356966, 0.214728, 0.112805, -0.185805, -0.199871, 0.056112, -0.147771, -0.303517, 0.392127, -0.303804, -0.079361, 0.144953, -0.151633, -0.216529, 0.279928, -0.172153, -0.216529, -0.151633, 0.499378, -0.599217, -0.362043, 0.162938, 0.167595, 0.159277, 0.139505, 0.376464, 0.37382, 0.129014, 0.150122, 0.150122, 0.129014]"
N#CCC(=O)OCc1cccc(Oc2ccccc2)c1,"[-0.545018, 0.416712, -0.369678, 0.67698, -0.598249, -0.28922, 0.02565, 0.085568, -0.171736, -0.062164, -0.206663, 0.266405, -0.273497, 0.2647, -0.220196, -0.069657, -0.135187, -0.069657, -0.220196, -0.254007, 0.231595, 0.231595, 0.094599, 0.094599, 0.117707, 0.115448, 0.133866, 0.13073, 0.10867, 0.105003, 0.10867, 0.13073, 0.1459]"
Cc1cc(O)cc(C)c1-c1nc(C)c(C(=O)[O-])s1,"[-0.372068, 0.174942, -0.331795, 0.358064, -0.564487, -0.316178, 0.171258, -0.37271, -0.160502, 0.218867, -0.490819, 0.30178, -0.381966, -0.229577, 0.71292, -0.836777, -0.786004, 0.0408, 0.12133, 0.118439, 0.124174, 0.147197, 0.464793, 0.135235, 0.122536, 0.124554, 0.118458, 0.131639, 0.128514, 0.127386]"
O=C([O-])C1CCCc2sc(C3(C(=O)[O-])CC3)nc21,"[-0.818981, 0.718171, -0.853055, -0.164125, -0.12174, -0.117912, -0.144831, -0.034236, -0.017723, 0.187481, -0.051006, 0.70283, -0.806633, -0.825729, -0.215967, -0.215967, -0.457784, 0.145428, 0.090954, 0.080239, 0.080239, 0.079571, 0.079571, 0.094983, 0.094983, 0.12281, 0.12281, 0.12281, 0.12281]"
S=C(NN1[C@@H](C)CCC[C@H]1C)Nc1ccc(C(=O)C)cc1,"[-0.773291, 0.471067, -0.29837, -0.113178, 0.153341, -0.380107, -0.19126, -0.114048, -0.19126, 0.153341, -0.380107, -0.389818, 0.247266, -0.177016, -0.089054, -0.062554, 0.5525, -0.596007, -0.478749, -0.089054, -0.177016, 0.336216, 0.050833, 0.109552, 0.109552, 0.109552, 0.082798, 0.082798, 0.071341, 0.071341, 0.082798, 0.082798, 0.050833, 0.109552, 0.109552, 0.109552, 0.370717, 0.137347, 0.118483, 0.157311, 0.157311, 0.157311, 0.118483, 0.137347]"
Cc1ccc(N)c(S(=O)(=O)Nc2nccs2)c1C,"[-0.366487, 0.054168, -0.092773, -0.234057, 0.348302, -0.644114, -0.341028, 1.226938, -0.616324, -0.616324, -0.54059, 0.36191, -0.51735, 0.048794, -0.257561, 0.038809, 0.135927, -0.390752, 0.116843, 0.116843, 0.116843, 0.119001, 0.139732, 0.359325, 0.359325, 0.394406, 0.120097, 0.17664, 0.127817, 0.127817, 0.127817]"
COC(=O)C1(O)CCCN1C(=O)OCc1ccccc1,"[-0.129791, -0.217661, 0.518638, -0.571461, 0.334088, -0.638513, -0.2069, -0.127101, 0.005595, -0.306887, 0.694332, -0.653194, -0.287945, 0.029759, 0.065896, -0.14803, -0.095933, -0.106395, -0.095933, -0.14803, 0.117396, 0.117396, 0.117396, 0.427119, 0.117571, 0.117571, 0.090664, 0.090664, 0.078895, 0.078895, 0.09014, 0.09014, 0.114874, 0.107311, 0.10725, 0.107311, 0.114874]"
O=c1c(=C[C@H]2CC=CCC2)sc2nc(-c3ccncc3)nn12,"[-0.512633, 0.519125, -0.14917, -0.005898, 0.021507, -0.136723, -0.133096, -0.132461, -0.110934, -0.150353, 0.05932, 0.258156, -0.483588, 0.326707, 0.065127, -0.149551, 0.106126, -0.414963, 0.112318, -0.152322, -0.342623, -0.004809, 0.142649, 0.079414, 0.091874, 0.092675, 0.100354, 0.096423, 0.082388, 0.087043, 0.083241, 0.088312, 0.129071, 0.105458, 0.099852, 0.131985]"
Cc1nc(C(CO)c2ccccc2)sc1CCO,"[-0.379843, 0.215926, -0.464583, 0.187702, -0.101752, 0.12968, -0.62975, 0.069875, -0.156912, -0.094495, -0.108741, -0.089931, -0.149436, -0.012259, -0.051439, -0.192202, 0.13685, -0.64394, 0.127992, 0.127992, 0.127992, 0.103816, 0.050394, 0.050394, 0.442096, 0.110012, 0.108155, 0.106585, 0.108155, 0.110012, 0.106246, 0.106246, 0.05507, 0.05507, 0.439024]"
S(C(=O)[C@H](NC(=O)c1ccccc1)C)CC([O-])=O,"[-0.070293, 0.377389, -0.446646, 0.124991, -0.415854, 0.553426, -0.673121, -0.058096, -0.103376, -0.09447, -0.085767, -0.0923, -0.109385, -0.379578, -0.297917, 0.758254, -0.82463, -0.822761, 0.099025, 0.315118, 0.11302, 0.11405, 0.114268, 0.114347, 0.123195, 0.130778, 0.124347, 0.130725, 0.139015, 0.142248]"
NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,"[-0.673738, 0.609056, -0.713364, 0.072165, -0.327644, 0.30162, -0.420098, 0.282964, -0.069616, -0.122486, -0.115618, -0.158266, 0.07607, -0.213979, 0.036488, 0.57449, -0.188786, -0.188786, -0.170692, 0.134811, -0.360713, 0.39895, 0.39895, 0.199305, 0.151076, 0.133376, 0.171422, 0.183043]"
CC(CC#N)[NH+](C)Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1,"[-0.40316, 0.16907, -0.265541, 0.403948, -0.554247, 0.004122, -0.266247, -0.102728, 0.058354, -0.121875, -0.169886, 0.143457, 0.170089, -0.060047, -0.218044, -0.043366, 0.766881, -0.255652, -0.256679, -0.242468, -0.323311, -0.155381, -0.122616, 0.136678, 0.136678, 0.136678, 0.120085, 0.183116, 0.183116, 0.32061, 0.151796, 0.151796, 0.151796, 0.14304, 0.14304, 0.13618, 0.13371, 0.172323, 0.174794, 0.13371, 0.13618]"
CC(=O)c1c(F)cccc1N1CCN(C(=O)C(C)O)CC1,"[-0.498118, 0.587606, -0.558313, -0.24926, 0.285165, -0.152543, -0.24263, -0.042332, -0.205336, 0.177186, -0.240917, -0.040156, -0.046526, -0.145832, 0.453996, -0.66972, 0.194093, -0.406785, -0.626662, -0.046526, -0.040156, 0.168998, 0.168998, 0.168998, 0.154107, 0.121094, 0.133494, 0.083747, 0.083747, 0.09444, 0.09444, 0.075786, 0.129681, 0.129681, 0.129681, 0.420501, 0.09444, 0.09444, 0.083747, 0.083747]"
O=C([O-])CC1(Cc2ccccc2Br)CC1,"[-0.838612, 0.756896, -0.856612, -0.326105, 0.185396, -0.217678, 0.075138, -0.139612, -0.095068, -0.090909, -0.146085, 0.057653, -0.12534, -0.27083, -0.27083, 0.103517, 0.103517, 0.092568, 0.092568, 0.117672, 0.107767, 0.116125, 0.12428, 0.111146, 0.111146, 0.111146, 0.111146]"
COC(=O)C1=C(C)C(C(=O)NCC(c2cccs2)[NH+](C)C)=NC1C,"[-0.133124, -0.234686, 0.614463, -0.606567, -0.189243, 0.151075, -0.368835, 0.097623, 0.520706, -0.600447, -0.380989, -0.02098, 0.05269, -0.050198, -0.159868, -0.108396, -0.190636, 0.077087, 0.04978, -0.247127, -0.247127, -0.387314, 0.164816, -0.36417, 0.114179, 0.114179, 0.114179, 0.129144, 0.129144, 0.129144, 0.340016, 0.105944, 0.105944, 0.14094, 0.152331, 0.132793, 0.171458, 0.325751, 0.147126, 0.147126, 0.147126, 0.147126, 0.147126, 0.147126, 0.104585, 0.122994, 0.122994, 0.122994]"
CCC1Oc2cc(N)ccc2N=C1Nc1cccc(O)c1,"[-0.317456, -0.137682, 0.098571, -0.274179, 0.198684, -0.357711, 0.311855, -0.72388, -0.27134, -0.152053, 0.06276, -0.48412, 0.335182, -0.374306, 0.271724, -0.255082, -0.055728, -0.290712, 0.351264, -0.580267, -0.358788, 0.10265, 0.10265, 0.10265, 0.089978, 0.089978, 0.091619, 0.151888, 0.358851, 0.358851, 0.12312, 0.118806, 0.342145, 0.095449, 0.111348, 0.137101, 0.469277, 0.156901]"
CC[NH+](CCC#N)Cn1c2c(sc1=O)CC(C(C)(C)C)CC2,"[-0.366837, -0.002624, -0.03349, -0.044332, -0.217581, 0.403122, -0.554455, 0.041257, -0.171824, 0.107914, -0.051954, -0.028788, 0.444945, -0.565719, -0.16979, -0.02253, 0.234737, -0.38635, -0.38635, -0.38635, -0.139657, -0.189262, 0.130303, 0.130303, 0.130303, 0.119941, 0.119941, 0.30869, 0.140405, 0.140405, 0.179232, 0.179232, 0.151323, 0.151323, 0.095879, 0.095879, 0.059991, 0.107072, 0.107072, 0.107072, 0.107072, 0.107072, 0.107072, 0.107072, 0.107072, 0.107072, 0.084495, 0.084495, 0.110064, 0.110064]"
c1ccc(OCc2ncc(-c3ccccc3)nn2)cc1,"[-0.143428, -0.071093, -0.232845, 0.26545, -0.273612, -0.031849, 0.354496, -0.365809, 0.098535, 0.161862, 0.017176, -0.121094, -0.09027, -0.08571, -0.09027, -0.121094, -0.185986, -0.293875, -0.232845, -0.071093, 0.106356, 0.108858, 0.133397, 0.106821, 0.106821, 0.138175, 0.113613, 0.114857, 0.113734, 0.114857, 0.113613, 0.133397, 0.108858]"
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]"
CCCc1c(OC)c(OC)c2c(c1C(C)=O)OCO2,"[-0.323949, -0.065716, -0.165824, -0.000949, 0.075003, -0.237606, -0.133051, 0.069954, -0.227446, -0.131598, 0.055705, 0.137759, -0.202199, 0.587144, -0.488968, -0.555828, -0.250113, 0.230628, -0.255489, 0.10148, 0.100782, 0.097941, 0.065135, 0.069361, 0.088892, 0.082695, 0.095667, 0.110661, 0.097742, 0.09802, 0.110954, 0.101327, 0.149678, 0.16861, 0.161663, 0.095536, 0.086398]"
Cc1sc2nc(C(C)(C)C)c(CC[NH3+])n2c1C,"[-0.343941, -0.013363, -0.005273, 0.206438, -0.559414, 0.084085, 0.235695, -0.382323, -0.382323, -0.382323, 0.050235, -0.218407, 0.044205, -0.430936, -0.082597, 0.155889, -0.387701, 0.131488, 0.131488, 0.131488, 0.109342, 0.109342, 0.109342, 0.109342, 0.109342, 0.109342, 0.109342, 0.109342, 0.109342, 0.116069, 0.116069, 0.097555, 0.097555, 0.393663, 0.393663, 0.393663, 0.141757, 0.141757, 0.141757]"
Cc1ccnc(CC(C)N(C)C(=O)C2C=CC=N2)c1,"[-0.380108, 0.223102, -0.220451, 0.114237, -0.479049, 0.290538, -0.267229, 0.176401, -0.388266, -0.129899, -0.233038, 0.495645, -0.666187, 0.012309, -0.110123, -0.153749, 0.161225, -0.485079, -0.259615, 0.127209, 0.127209, 0.127209, 0.129671, 0.088156, 0.107393, 0.107393, 0.056784, 0.1203, 0.1203, 0.1203, 0.123585, 0.123585, 0.123585, 0.14265, 0.151118, 0.14647, 0.121487, 0.134935]"
Cc1occc1NC(=O)Nc1ccc(Cl)cc1,"[-0.389726, 0.162274, -0.191552, 0.009847, -0.309689, 0.098813, -0.433483, 0.696138, -0.647689, -0.464229, 0.253264, -0.193783, -0.146379, 0.125891, -0.167164, -0.146379, -0.193783, 0.133425, 0.133425, 0.133425, 0.128306, 0.154915, 0.358939, 0.365031, 0.133779, 0.131302, 0.131302, 0.133779]"
Cn1c(C(F)(F)F)c(Br)cc(Br)c1=O,"[-0.241001, 0.020954, -0.062784, 0.740153, -0.234311, -0.234311, -0.234311, 0.042439, -0.055791, -0.102065, -0.018916, -0.056577, 0.465168, -0.637133, 0.140216, 0.140216, 0.140216, 0.187834]"
[S+](O)(c1ccc(Cc2ccccc2)cc1)CC[NH+]1CCCC1,"[0.69302, -0.512542, -0.086094, -0.080008, -0.142246, 0.148404, -0.223006, 0.109415, -0.155883, -0.094771, -0.113221, -0.091162, -0.163797, -0.133924, -0.087935, -0.294175, -0.032721, -0.002214, -0.027874, -0.141316, -0.138299, -0.043948, 0.503221, 0.132452, 0.133115, 0.106118, 0.112264, 0.109418, 0.107112, 0.106555, 0.103912, 0.111954, 0.127012, 0.142996, 0.193662, 0.18912, 0.136723, 0.121579, 0.341826, 0.112674, 0.115673, 0.086223, 0.091761, 0.095329, 0.084637, 0.125347, 0.123616]"
P1(NC)(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,"[1.206895, -0.528089, -0.147147, -0.524911, -0.144903, -0.621324, 0.31789, 0.697031, -0.232952, -0.22645, -0.228013, -0.463586, 0.313701, 0.711801, -0.229573, -0.232557, -0.234013, -0.623895, 0.288753, 0.124066, 0.076835, 0.108449, 0.282802, 0.105685, 0.077658, 0.125845]"
CC1(C[NH3+])CCCOc2c(Cl)cc(Cl)cc21,"[-0.40561, 0.143415, -0.026059, -0.432912, -0.19244, -0.157857, 0.071101, -0.287187, 0.140104, 0.07498, -0.104298, -0.224686, 0.166943, -0.133802, -0.220624, -0.003735, 0.122909, 0.118222, 0.129368, 0.106935, 0.118051, 0.393498, 0.400993, 0.393806, 0.09802, 0.083864, 0.09126, 0.091103, 0.071442, 0.067434, 0.16045, 0.14531]"
CCOC(=O)c1nc(C)oc1NC(=O)c1ccoc1,"[-0.366788, 0.128191, -0.293391, 0.591737, -0.614375, -0.135074, -0.496892, 0.486829, -0.449298, -0.233909, 0.379575, -0.412831, 0.613818, -0.609226, -0.1598, -0.216067, 0.020322, -0.119383, 0.064787, 0.119643, 0.119643, 0.119643, 0.071139, 0.071139, 0.16514, 0.16514, 0.16514, 0.368566, 0.164962, 0.141499, 0.150123]"
CC1COCC[NH+]1Cn1ccc(=O)c2ccccc12,"[-0.414404, 0.121083, 0.002157, -0.317723, 0.048117, -0.092853, -0.057077, 0.010807, -0.068083, 0.061507, -0.314024, 0.45307, -0.667442, -0.11142, -0.077644, -0.106193, -0.046099, -0.197992, 0.165713, 0.139485, 0.139485, 0.139485, 0.082414, 0.096175, 0.096175, 0.084232, 0.084232, 0.13372, 0.13372, 0.342959, 0.162552, 0.162552, 0.163551, 0.155063, 0.110151, 0.119074, 0.12273, 0.140742]"
O=C1c2c(O)cc(NCCC)c(O)c2C(=O)C2=C1[C@@H](O)C[C@](O)(C)C2,"[-0.578991, 0.404736, -0.234456, 0.375833, -0.511757, -0.376223, 0.194926, -0.322625, 0.016861, -0.103836, -0.325031, 0.248081, -0.470989, -0.187264, 0.415989, -0.508711, 0.009366, -0.101431, 0.250007, -0.644984, -0.281711, 0.412473, -0.674904, -0.439351, -0.258033, 0.463176, 0.16406, 0.33862, 0.079712, 0.079712, 0.073511, 0.073511, 0.10153, 0.10153, 0.10153, 0.414127, 0.045356, 0.395834, 0.107471, 0.107471, 0.441014, 0.127703, 0.127703, 0.127703, 0.110375, 0.110375]"
P([O-])([O-])(=O)C(NC(=O)C([NH3+])CC(C)C)C(C)(C)C,"[1.256025, -0.967889, -0.967889, -1.001977, -0.1585, -0.348944, 0.500264, -0.64263, 0.077895, -0.419709, -0.207021, 0.122914, -0.370955, -0.370955, 0.261582, -0.381691, -0.381691, -0.381691, 0.072733, 0.29408, 0.092285, 0.367128, 0.367128, 0.367128, 0.094498, 0.094498, 0.060318, 0.105904, 0.105904, 0.105904, 0.105904, 0.105904, 0.105904, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182, 0.104182]"
Cc1ccc(C2(CC#N)CCOC(C(C)C)C2)cc1,"[-0.372124, 0.153699, -0.163498, -0.143871, 0.025682, 0.136031, -0.253987, 0.408143, -0.570922, -0.237143, 0.083666, -0.368395, 0.174642, 0.062833, -0.360097, -0.360097, -0.263787, -0.143871, -0.163498, 0.117177, 0.117177, 0.117177, 0.111515, 0.111933, 0.156615, 0.156615, 0.102475, 0.102475, 0.059418, 0.059418, 0.032377, 0.054887, 0.103918, 0.103918, 0.103918, 0.103918, 0.103918, 0.103918, 0.105189, 0.105189, 0.111933, 0.111515]"
O=C([O-])C1C2C=CC3(O2)C1C(=O)N1c2ccccc2C2OCCC2C31,"[-0.805032, 0.719363, -0.834163, -0.173886, 0.203894, -0.140591, -0.217932, 0.243848, -0.400312, -0.220797, 0.540249, -0.578585, -0.206642, 0.161089, -0.189487, -0.088241, -0.119478, -0.123464, -0.050697, 0.156094, -0.371482, 0.07779, -0.18359, -0.079652, 0.02858, 0.118876, 0.092336, 0.150024, 0.151333, 0.122998, 0.116752, 0.109215, 0.109331, 0.108106, 0.056364, 0.064601, 0.064601, 0.098344, 0.098344, 0.093612, 0.098289]"
IC[C@]1(C)OO[C@@H]2[C@@H](C1)CCCC2,"[-0.14985, -0.224445, 0.341945, -0.435872, -0.251466, -0.213204, 0.151108, -0.021457, -0.257173, -0.149827, -0.122477, -0.117117, -0.186057, 0.142551, 0.155029, 0.140884, 0.126718, 0.123393, 0.053756, 0.067342, 0.099252, 0.11238, 0.077666, 0.074098, 0.070195, 0.06909, 0.072971, 0.074318, 0.091413, 0.084835]"
CC(C)CC(C)(C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O,"[-0.369121, 0.136471, -0.369121, -0.246032, 0.294167, -0.434269, 0.281891, -0.480877, -0.467805, 0.598296, -0.647619, -0.186349, -0.044612, 0.083883, -0.205459, 0.025596, -0.324299, 0.79799, -0.262211, -0.262211, -0.262211, 0.505847, -0.642111, 0.106791, 0.106791, 0.106791, 0.04216, 0.106791, 0.106791, 0.106791, 0.114709, 0.114709, 0.149021, 0.149021, 0.149021, 0.37706, 0.153486, 0.153486, 0.145061, 0.146021, 0.145666]"
COc1ccccc1[S@@](O)=NC1CCCCC1,"[-0.123959, -0.226569, 0.25182, -0.233577, -0.042952, -0.1282, -0.080793, -0.171878, 0.654229, -0.6681, -0.709491, 0.19646, -0.172233, -0.116588, -0.124016, -0.116588, -0.172233, 0.109351, 0.109351, 0.109351, 0.139373, 0.11273, 0.115814, 0.1214, 0.464722, 0.032654, 0.070648, 0.070648, 0.064821, 0.064821, 0.064025, 0.064025, 0.064821, 0.064821, 0.070648, 0.070648]"
O=C(OC)N=[NH+]c1c2c(n(Cc3ccccc3)c1O)cccc2,"[-0.622167, 0.698787, -0.258602, -0.116874, -0.368028, 0.108006, 0.024856, -0.069059, 0.126306, -0.078917, -0.080744, 0.071669, -0.151252, -0.091198, -0.09618, -0.089259, -0.147773, 0.419607, -0.422279, -0.157839, -0.066962, -0.100802, -0.097085, 0.115897, 0.125433, 0.113513, 0.346036, 0.143102, 0.140094, 0.123962, 0.11075, 0.108509, 0.111578, 0.116041, 0.481373, 0.140068, 0.123602, 0.117432, 0.1484]"
CC1CNc2c(cc(Cl)c(N3CC[NH2+]CC3)c2Cl)O1,"[-0.401506, 0.229733, -0.058066, -0.4139, 0.05599, 0.195259, -0.276449, 0.080172, -0.101793, 0.030614, -0.197528, -0.064635, -0.017724, -0.176225, -0.017859, -0.065752, 0.009571, -0.099291, -0.290579, 0.123454, 0.122115, 0.126714, 0.053191, 0.079166, 0.110812, 0.312561, 0.156387, 0.107246, 0.062849, 0.104376, 0.109324, 0.358698, 0.367973, 0.110577, 0.104957, 0.06305, 0.106518]"
CC=CC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,"[-0.321894, -0.046654, -0.182905, 0.056643, -0.282772, 0.608831, -0.633735, -0.286026, 0.1213, -0.360306, 0.302223, -0.413252, -0.340759, 0.30913, -0.413023, -0.288734, 0.607777, -0.649098, -0.280717, 0.120037, -0.362683, 0.110206, 0.11259, 0.112418, 0.085335, 0.097142, 0.0654, 0.066978, 0.067501, 0.114607, 0.117714, 0.117862, 0.138242, 0.14049, 0.134881, 0.355091, 0.13975, 0.137427, 0.137228, 0.067381, 0.066887, 0.117511, 0.118503, 0.115472]"
S=C(NC)CC[NH2+]CCSP([O-])([O-])=O,"[-0.574619, 0.330159, -0.234487, -0.18246, -0.223341, 0.016046, -0.180065, 0.019004, -0.134704, -0.434722, 1.327998, -0.818053, -0.877167, -0.859581, 0.280551, 0.111497, 0.116953, 0.100031, 0.093993, 0.09907, 0.096229, 0.085473, 0.264782, 0.300029, 0.04044, 0.09898, 0.043819, 0.094147]"
COc1ccc(-c2cn(-c3ccccc3)c(=O)o2)cc1,"[-0.130011, -0.243725, 0.266477, -0.226479, -0.098413, -0.008189, 0.154432, -0.18072, -0.124292, 0.195456, -0.192783, -0.077111, -0.118028, -0.077111, -0.192783, 0.671187, -0.643778, -0.271669, -0.098413, -0.226479, 0.107208, 0.107208, 0.107208, 0.13481, 0.123671, 0.18853, 0.130536, 0.113628, 0.106992, 0.113628, 0.130536, 0.123671, 0.13481]"
CCOC(=O)CN1C2=NCCN2C(=O)c2c1sc1c2CCCC1,"[-0.367716, 0.127386, -0.283033, 0.618545, -0.595449, -0.193752, -0.101913, 0.444504, -0.609575, 0.031255, -0.026099, -0.208395, 0.539486, -0.627741, -0.233455, 0.10888, 0.032342, -0.025428, 0.050479, -0.148014, -0.121505, -0.114902, -0.144871, 0.120227, 0.120227, 0.120227, 0.073988, 0.073988, 0.165575, 0.165575, 0.084415, 0.084415, 0.094831, 0.094831, 0.086071, 0.086071, 0.074127, 0.074127, 0.075709, 0.075709, 0.089429, 0.089429]"
N#CC1C(=O)NC(N)=NC12CC[NH+](Cc1ccccc1)CC2,"[-0.506056, 0.37493, -0.25916, 0.622401, -0.614142, -0.463604, 0.611278, -0.714476, -0.703108, 0.296001, -0.23815, -0.024893, -0.006629, -0.099636, 0.060705, -0.143508, -0.093699, -0.095336, -0.093699, -0.143508, -0.024893, -0.23815, 0.207507, 0.39688, 0.385531, 0.385531, 0.122397, 0.122397, 0.11713, 0.11713, 0.323087, 0.133736, 0.133736, 0.123025, 0.109411, 0.10834, 0.109411, 0.123025, 0.11713, 0.11713, 0.122397, 0.122397]"
C1=NC2=NC=NC(c3csc4ccccc34)C2=N1,"[0.33457, -0.511094, 0.365092, -0.375729, 0.261697, -0.392303, 0.067224, 0.00526, -0.215998, 0.041981, 0.010788, -0.135914, -0.094281, -0.105599, -0.134905, 0.008354, 0.207699, -0.439047, 0.159412, 0.120658, 0.175235, 0.178268, 0.12705, 0.112245, 0.11179, 0.117547]"
OCC1Nc2ccccc2N1c1ccc(-c2nnn[n-]2)cc1,"[-0.6189, 0.039958, 0.198512, -0.466556, 0.159117, -0.201328, -0.116562, -0.13109, -0.17359, 0.092788, -0.229044, 0.197272, -0.188111, -0.095644, -0.008767, 0.294634, -0.425469, -0.249683, -0.249683, -0.425469, -0.095644, -0.188111, 0.417884, 0.06948, 0.06948, 0.068742, 0.339069, 0.126705, 0.103021, 0.104152, 0.123507, 0.121788, 0.107875, 0.107875, 0.121788]"
Cc1c(F)c(F)cc2c1c(=[OH+])c(C(=O)[O-])cn2C1CC1,"[-0.391083, 0.079385, 0.116925, -0.112416, 0.242451, -0.115944, -0.297337, 0.191706, -0.145431, 0.385187, -0.426985, -0.229581, 0.724547, -0.798575, -0.810378, 0.086478, 0.026723, 0.05332, -0.242985, -0.242985, 0.150076, 0.150076, 0.150076, 0.186496, 0.450014, 0.14879, 0.121628, 0.137455, 0.137455, 0.137455, 0.137455]"
O(c1c(OC)cc([C@@H](O)C#Cc2c(N)nc(N)nc2)cc1OC)C,"[-0.2325, 0.007733, 0.190409, -0.226692, -0.129813, -0.292289, 0.063067, 0.264305, -0.639375, -0.197787, -0.104452, -0.127073, 0.482665, -0.643443, -0.670132, 0.634731, -0.675385, -0.613281, 0.14585, -0.292289, 0.190409, -0.226692, -0.129813, -0.143087, 0.102258, 0.102258, 0.102258, 0.138155, 0.090958, 0.43084, 0.378729, 0.378729, 0.384323, 0.384323, 0.106962, 0.138155, 0.102258, 0.102258, 0.102258, 0.106736, 0.106736, 0.106736]"
Cc1noc(C)c1CC(=O)NC(c1ccccc1F)c1nccn1C,"[-0.380071, 0.255281, -0.399034, -0.097868, 0.264733, -0.410336, -0.124605, -0.264769, 0.622678, -0.686539, -0.423612, 0.069666, -0.096653, -0.12287, -0.109449, -0.057666, -0.22241, 0.259546, -0.147341, 0.230047, -0.522354, -0.050632, -0.131437, 0.037604, -0.226122, 0.13572, 0.13572, 0.13572, 0.149447, 0.149447, 0.149447, 0.142674, 0.142674, 0.311332, 0.116212, 0.131699, 0.113186, 0.115513, 0.147602, 0.12543, 0.150535, 0.127284, 0.127284, 0.127284]"
CCn1ncc(S(=O)(=O)NC2CCCCC2C)c1N,"[-0.353291, 0.008948, 0.045872, -0.407681, 0.059219, -0.396097, 1.234984, -0.67527, -0.67527, -0.604058, 0.162407, -0.183908, -0.1194, -0.123828, -0.149612, 0.020992, -0.365073, 0.375732, -0.643918, 0.11777, 0.11777, 0.11777, 0.096777, 0.096777, 0.147562, 0.363138, 0.046393, 0.076471, 0.076471, 0.066567, 0.066567, 0.06593, 0.06593, 0.072424, 0.072424, 0.062384, 0.103778, 0.103778, 0.103778, 0.374401, 0.374401]"
S1(=O)(=O)CC(SC(=S)N(CC)CC)=CC1,"[1.231587, -0.685888, -0.683526, -0.363108, 0.062087, -0.061007, 0.22709, -0.624702, 0.008711, 0.020673, -0.352513, -0.00213, -0.354324, -0.106263, -0.316049, 0.200741, 0.17721, 0.097735, 0.079815, 0.115627, 0.128492, 0.11629, 0.08971, 0.083501, 0.114241, 0.122419, 0.132588, 0.160717, 0.19248, 0.187796]"
S(CP([O-])([O-])=O)CC(O)Cn1ncnc1,"[-0.18796, -0.373702, 1.336191, -0.911165, -0.911001, -0.90825, -0.217441, 0.249345, -0.537522, -0.146738, 0.152552, -0.361766, 0.102244, -0.453184, 0.05027, 0.097753, 0.073321, 0.098155, 0.124489, 0.03949, 0.342411, 0.058652, 0.108225, 0.079894, 0.095736]"
S(C(=O)C(C)(C)C)CCNC(=O)[C@@H](NC(=O)C)CS,"[-0.138617, 0.392608, -0.479461, 0.180253, -0.379381, -0.382392, -0.376514, -0.16401, 0.037964, -0.385861, 0.533289, -0.653723, 0.021272, -0.424347, 0.670616, -0.735441, -0.491258, -0.143175, -0.279045, 0.120849, 0.128145, 0.10974, 0.116708, 0.127254, 0.11428, 0.120887, 0.116184, 0.110354, 0.131592, 0.120318, 0.088284, 0.072238, 0.349661, 0.10489, 0.341716, 0.171684, 0.169212, 0.152849, 0.115726, 0.138014, 0.176642]"
N#Cc1ncn(-c2ncnc3cc(-c4ccc(Cl)cc4)sc23)n1,"[-0.39021, 0.276495, 0.297135, -0.429136, 0.158664, 0.116516, 0.321692, -0.448032, 0.282693, -0.434344, 0.283809, -0.245932, 0.057636, 0.049971, -0.105429, -0.15343, 0.164241, -0.138237, -0.158416, -0.093523, 0.074682, -0.162824, -0.318887, 0.162262, 0.112902, 0.174673, 0.12796, 0.144556, 0.144556, 0.12796]"
CC(C)(C)OC(=O)NCC([NH3+])c1nccc2[nH]ccc12,"[-0.433462, 0.457364, -0.433462, -0.433462, -0.382817, 0.752056, -0.703559, -0.459029, -0.032061, 0.117934, -0.441657, 0.157321, -0.431609, 0.068402, -0.245193, 0.205341, -0.283969, 0.02373, -0.276065, -0.07932, 0.129259, 0.129259, 0.129259, 0.129259, 0.129259, 0.129259, 0.129259, 0.129259, 0.129259, 0.369506, 0.106595, 0.106595, 0.114796, 0.366308, 0.366308, 0.366308, 0.087305, 0.149063, 0.382834, 0.12873, 0.145831]"
S=c1n(OCCC)c(Sc2ccccc2)c(C)c(=O)[nH]1,"[-0.620612, 0.373814, 0.072352, -0.189106, 0.029399, -0.100638, -0.319095, 0.089711, -0.02109, 0.056769, -0.133401, -0.081151, -0.089732, -0.081151, -0.133401, -0.069043, -0.341386, 0.558458, -0.615742, -0.373854, 0.073499, 0.073499, 0.081018, 0.081018, 0.105576, 0.105576, 0.105576, 0.122978, 0.115941, 0.109295, 0.115941, 0.122978, 0.12685, 0.12685, 0.12685, 0.395455]"
O=S(=O)(CC=CCC(Cl)(Cl)Cl)c1ccccc1,"[-0.674462, 1.136787, -0.674462, -0.31945, -0.065876, -0.075181, -0.248358, 0.348061, -0.139163, -0.139163, -0.139163, -0.124924, -0.082269, -0.082614, -0.061776, -0.082614, -0.082269, 0.179157, 0.179157, 0.112173, 0.115999, 0.146409, 0.146409, 0.129663, 0.122922, 0.122422, 0.122922, 0.129663]"
[NH2+]=C(NC1CCCCC1)N(Cc1cccs1)C1CC1,"[-0.645219, 0.578591, -0.398016, 0.174054, -0.187021, -0.118753, -0.128531, -0.117808, -0.194558, -0.274077, -0.046912, 0.01454, -0.174569, -0.117845, -0.194889, 0.0552, 0.089542, -0.253676, -0.245109, 0.396925, 0.412812, 0.370331, 0.047601, 0.091215, 0.081902, 0.070063, 0.07277, 0.07002, 0.069651, 0.073438, 0.063409, 0.08123, 0.092115, 0.097675, 0.096703, 0.136486, 0.130397, 0.16134, 0.079704, 0.127026, 0.125817, 0.117229, 0.119196]"
COc1ccc(C2CC(O)=CC(=O)C2n2cncn2)cc1,"[-0.126085, -0.25558, 0.258209, -0.229267, -0.116875, 0.033617, -0.026456, -0.264004, 0.457146, -0.499019, -0.466511, 0.490457, -0.620225, -0.071387, 0.143231, 0.11063, -0.524737, 0.173006, -0.391576, -0.116875, -0.229267, 0.104816, 0.104816, 0.104816, 0.129137, 0.117792, 0.073462, 0.133113, 0.133113, 0.477311, 0.17179, 0.151007, 0.177936, 0.145528, 0.117792, 0.129137]"
Cl[C@H]1C(=O)[C@H](C(=O)Nc2ccccc2)C[C@@]2(C)[C@@]1(O)CCCC2,"[-0.104165, -0.086838, 0.484371, -0.503595, -0.22983, 0.597995, -0.687696, -0.427299, 0.221466, -0.182687, -0.07916, -0.108166, -0.07916, -0.182687, -0.187187, 0.106543, -0.388569, 0.270273, -0.616248, -0.234745, -0.121574, -0.121613, -0.186208, 0.133723, 0.105203, 0.371996, 0.13213, 0.113039, 0.111333, 0.113039, 0.13213, 0.09773, 0.09773, 0.11162, 0.11162, 0.11162, 0.426998, 0.093484, 0.093484, 0.079482, 0.079482, 0.075566, 0.075566, 0.089901, 0.089901]"
Cc1nnc(SCC(=O)Nc2sccc2C#N)n1C(C)C,"[-0.42648, 0.370205, -0.441344, -0.370188, 0.211359, -0.022038, -0.302624, 0.643938, -0.601, -0.376432, 0.15331, 0.107701, -0.192327, -0.122775, -0.101524, 0.346496, -0.531128, -0.129444, 0.230467, -0.393624, -0.394325, 0.158091, 0.150457, 0.149697, 0.171422, 0.170307, 0.372152, 0.187091, 0.156282, 0.074652, 0.125417, 0.130454, 0.121353, 0.121028, 0.122323, 0.131052]"
CN(C)c1cnccc1NC(=O)c1ccc(OCC(F)(F)F)nn1,"[-0.227853, -0.130804, -0.226783, 0.038471, 0.03565, -0.441088, 0.106932, -0.226298, 0.216452, -0.384116, 0.544558, -0.582691, 0.064198, -0.072427, -0.165773, 0.400402, -0.209669, -0.172794, 0.777072, -0.253632, -0.253793, -0.251035, -0.298478, -0.230227, 0.110737, 0.091016, 0.10939, 0.108607, 0.108801, 0.093546, 0.103841, 0.099037, 0.142406, 0.321404, 0.165948, 0.177503, 0.156159, 0.155329]"
O=C1C2=C(CO)[C@@H](O)[C@H]3[C@@H]([C@@]2(C)[C@@H]1O)CC(C)(C)C3,"[-0.535658, 0.420389, -0.186927, 0.049835, 0.089485, -0.624624, 0.194131, -0.585446, -0.061991, -0.030855, 0.087256, -0.362232, 0.082764, -0.568086, -0.207156, 0.239717, -0.386147, -0.386147, -0.216262, 0.076335, 0.076335, 0.384833, 0.072068, 0.440183, 0.076945, 0.052464, 0.112464, 0.112464, 0.112464, 0.079886, 0.438722, 0.082105, 0.082105, 0.105108, 0.105108, 0.105108, 0.105108, 0.105108, 0.105108, 0.078968, 0.078968]"
Cc1c(C2CC3CN(C)C(=O)C34CCC[NH+]24)[nH]c2c(C)cccc12,"[-0.345941, 0.001231, 0.045497, 0.085041, -0.210241, -0.053633, -0.067934, -0.11567, -0.210205, 0.462162, -0.620029, 0.06938, -0.195167, -0.129481, -0.037156, -0.034346, -0.330543, 0.109333, 0.071433, -0.359475, -0.182165, -0.137702, -0.148576, -0.057467, 0.117334, 0.117334, 0.117334, 0.136838, 0.113734, 0.113734, 0.113242, 0.106274, 0.106274, 0.117049, 0.117049, 0.117049, 0.110465, 0.110465, 0.095984, 0.095984, 0.104457, 0.104457, 0.344401, 0.356433, 0.118954, 0.118954, 0.118954, 0.108367, 0.102028, 0.108508]"
ClC[C@@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(nc2)c(N)ncc3)C1,"[-0.186827, -0.057971, -0.038876, 0.185797, -0.623918, 0.148497, -0.641661, 0.083236, -0.086917, 0.139015, 0.001607, -0.510459, 0.140732, 0.414442, -0.685147, -0.587088, 0.107185, -0.281594, -0.217297, 0.10708, 0.113838, 0.084011, 0.051642, 0.43817, 0.065136, 0.441208, 0.078234, 0.145442, 0.370912, 0.375378, 0.090065, 0.137321, 0.102105, 0.096703]"
CC(C)OC(C)c1n[nH]c(=O)n1CCc1ccccc1F,"[-0.402051, 0.29417, -0.411026, -0.372666, 0.180704, -0.403286, 0.228356, -0.379968, -0.256556, 0.604919, -0.711069, -0.171901, -0.013022, -0.182399, -0.013267, -0.126571, -0.117426, -0.071317, -0.233997, 0.238142, -0.155723, 0.115989, 0.121163, 0.122044, 0.037708, 0.129118, 0.124329, 0.104515, 0.051964, 0.129687, 0.134816, 0.131174, 0.391927, 0.100277, 0.10192, 0.085249, 0.108167, 0.11778, 0.109735, 0.112172, 0.14622]"
O=C(O[C@H]1C(=O)N2[C@@]3(C)[C@@H]1CC[C@@H]3CC2)[C@@H](OC)c1ccccc1,"[-0.554523, 0.576687, -0.276298, 0.057787, 0.500628, -0.603985, -0.277846, 0.207964, -0.396034, -0.101945, -0.147966, -0.163597, -0.027097, -0.189286, -0.002017, 0.003822, -0.282671, -0.135567, 0.043906, -0.138948, -0.090441, -0.101546, -0.090441, -0.138948, 0.102098, 0.127102, 0.127102, 0.127102, 0.093716, 0.085837, 0.085837, 0.083968, 0.083968, 0.074206, 0.095181, 0.095181, 0.083092, 0.083092, 0.110597, 0.101219, 0.101219, 0.101219, 0.116622, 0.111497, 0.110389, 0.111497, 0.116622]"
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C1CC[NH2+]C1,"[-0.625726, 0.444709, -0.065177, -0.087659, -0.076717, -0.06496, -0.109306, 0.023729, 0.133958, 0.003851, -0.096038, -0.228396, 0.301671, -0.169865, -0.228396, -0.096038, -0.263394, 0.016378, 0.101071, -0.203018, 0.005051, -0.197833, -0.060329, 0.118546, 0.123229, 0.125072, 0.115319, 0.124654, 0.15269, 0.15269, 0.124654, 0.083309, 0.107092, 0.107092, 0.107878, 0.107878, 0.383854, 0.383854, 0.112311, 0.112311]"
Cc1cc(C(F)F)n(CC(=O)NCC23CC4CC(CC(C4)C2)C3)n1,"[-0.386725, 0.273992, -0.318788, -0.008316, 0.41208, -0.234324, -0.234324, 0.185023, -0.206942, 0.559017, -0.636792, -0.38661, -0.029251, 0.125451, -0.213518, 0.047207, -0.192331, 0.047207, -0.192331, 0.047207, -0.192331, -0.213518, -0.213518, -0.478131, 0.131043, 0.131043, 0.131043, 0.165477, 0.067333, 0.152569, 0.152569, 0.34385, 0.071317, 0.071317, 0.077712, 0.077712, 0.044995, 0.070292, 0.070292, 0.044995, 0.070292, 0.070292, 0.044995, 0.070292, 0.070292, 0.077712, 0.077712, 0.077712, 0.077712]"
COc1cc(C2[NH2+]CCC3(OCCO3)C2(C)C)cc(OC)c1OC,"[-0.127725, -0.22369, 0.189137, -0.292722, 0.085377, 0.061509, -0.220551, 0.022811, -0.295127, 0.402941, -0.352089, 0.044764, 0.044764, -0.352089, 0.070919, -0.375457, -0.375457, -0.292722, 0.189137, -0.22369, -0.127725, 0.011767, -0.22599, -0.140551, 0.101918, 0.101918, 0.101918, 0.142774, 0.110033, 0.357862, 0.357862, 0.108339, 0.108339, 0.125297, 0.125297, 0.073235, 0.073235, 0.073235, 0.073235, 0.117227, 0.117227, 0.117227, 0.117227, 0.117227, 0.117227, 0.142774, 0.101918, 0.101918, 0.101918, 0.105357, 0.105357, 0.105357]"
O(C1(C#CC(O)(c2ncccc2)C2CCCC2)C2CC[NH+](C1)CC2)C,"[-0.304755, 0.289013, -0.163218, -0.112542, 0.292286, -0.621606, 0.167476, -0.391273, 0.102834, -0.146587, -0.025103, -0.162539, -0.043877, -0.147712, -0.111071, -0.105673, -0.153611, -0.066837, -0.17436, -0.035473, 0.045807, -0.125068, -0.040471, -0.171372, -0.124688, 0.396818, 0.094923, 0.130389, 0.125104, 0.120962, 0.073255, 0.076008, 0.068563, 0.065374, 0.063028, 0.063436, 0.062513, 0.067159, 0.075165, 0.095165, 0.092932, 0.103557, 0.110975, 0.111268, 0.347153, 0.136964, 0.133063, 0.112114, 0.113281, 0.093034, 0.104281, 0.08906, 0.093988, 0.110886]"
O=C(c1ccccc1)[C@H]1[C@](O)(c2ccccc2)CC[N@+](CC)(C)C1,"[-0.533656, 0.491291, -0.045023, -0.106211, -0.082989, -0.079704, -0.09056, -0.099895, -0.200311, 0.311945, -0.601033, -0.005662, -0.139966, -0.090379, -0.105371, -0.089659, -0.130264, -0.250812, -0.066923, 0.183074, -0.021556, -0.361678, -0.282555, -0.091651, 0.125137, 0.108451, 0.109148, 0.112188, 0.109405, 0.114847, 0.439202, 0.115797, 0.103753, 0.101678, 0.103979, 0.111203, 0.127585, 0.11773, 0.13459, 0.121033, 0.117345, 0.122729, 0.125404, 0.118746, 0.135749, 0.153084, 0.153103, 0.163654, 0.136566, 0.107442]"
COC(c1ccccc1)n1ncnc1C1(O)CCCCC1,"[-0.119369, -0.30683, 0.217487, 0.002604, -0.128012, -0.090536, -0.097086, -0.090536, -0.128012, 0.040169, -0.36615, 0.17123, -0.52501, 0.216487, 0.291086, -0.614475, -0.214594, -0.11206, -0.127365, -0.11206, -0.214594, 0.100956, 0.100956, 0.100956, 0.060418, 0.112142, 0.110908, 0.109714, 0.110908, 0.112142, 0.14554, 0.431012, 0.093162, 0.093162, 0.073943, 0.073943, 0.071777, 0.071777, 0.073943, 0.073943, 0.093162, 0.093162]"
N#CC(C(=O)CC1Sc2ccccc2NC1=O)c1ccccn1,"[-0.497625, 0.365074, -0.221152, 0.528159, -0.45628, -0.297631, -0.098138, -0.082203, -0.034546, -0.124045, -0.109682, -0.090782, -0.185464, 0.189891, -0.404953, 0.579057, -0.640647, 0.248643, -0.17989, -0.024779, -0.14067, 0.106193, -0.429414, 0.192778, 0.158525, 0.158525, 0.135517, 0.123677, 0.113213, 0.113508, 0.140254, 0.373017, 0.137095, 0.127354, 0.131291, 0.096131]"
CC(C)(CC(=O)[O-])c1cc(Br)cs1,"[-0.381058, 0.231614, -0.381058, -0.336384, 0.758965, -0.841714, -0.84432, 0.00617, -0.232648, 0.101701, -0.125341, -0.268022, 0.076333, 0.115215, 0.115215, 0.115215, 0.115215, 0.115215, 0.115215, 0.106928, 0.106928, 0.145294, 0.185319]"
Cn1nc(-c2ccccc2)c(C[NH+]2CCOC(C#N)C2)c1Cl,"[-0.254648, 0.198322, -0.421585, 0.123695, 0.034101, -0.133041, -0.087621, -0.096876, -0.087621, -0.133041, -0.156291, -0.058803, 0.005627, -0.088829, 0.034947, -0.321737, 0.144653, 0.318258, -0.464604, -0.13058, 0.099503, -0.034926, 0.137154, 0.137154, 0.137154, 0.120352, 0.110162, 0.109883, 0.110162, 0.120352, 0.139801, 0.139801, 0.315576, 0.125632, 0.125632, 0.106, 0.106, 0.140667, 0.164806, 0.164806]"
Nc1ccc(Br)c(F)c1C(F)(F)F,"[-0.646542, 0.35482, -0.235106, -0.074316, -0.073749, -0.115959, 0.279089, -0.136816, -0.407598, 0.807847, -0.260242, -0.260242, -0.260242, 0.373202, 0.373202, 0.146127, 0.136525]"
NC(=O)c1nsc2c(=O)n(CC(=O)Nc3ccccc3F)cnc12,"[-0.64289, 0.615597, -0.706235, 0.072952, -0.368682, 0.297049, -0.216121, 0.522192, -0.587428, -0.069068, -0.189406, 0.592991, -0.651692, -0.407038, 0.095071, -0.156606, -0.107118, -0.068242, -0.223513, 0.219412, -0.147646, 0.218885, -0.388444, 0.183492, 0.376661, 0.376661, 0.152175, 0.152175, 0.377278, 0.143986, 0.117514, 0.119005, 0.153115, 0.143915]"
CC(CNC(=O)C1CCC(=O)NC1)c1c(Cl)cccc1Cl,"[-0.358512, 0.023409, 0.003277, -0.388696, 0.566458, -0.67822, -0.140736, -0.118524, -0.260872, 0.602269, -0.7702, -0.388263, 0.018899, -0.045671, 0.114247, -0.108518, -0.169866, -0.061122, -0.169866, 0.114247, -0.108518, 0.109267, 0.109267, 0.109267, 0.073722, 0.066041, 0.066041, 0.344257, 0.10516, 0.088997, 0.088997, 0.128308, 0.128308, 0.363271, 0.075444, 0.075444, 0.132886, 0.127214, 0.132886]"
O=c1c(Br)c[nH]cc1NS(=O)(=O)c1ccccc1F,"[-0.636221, 0.316602, -0.096055, -0.108159, 0.03541, -0.177876, -0.047665, 0.097868, -0.519603, 1.245078, -0.659099, -0.624812, -0.251326, -0.044228, -0.111605, -0.021255, -0.224511, 0.32211, -0.147918, 0.15597, 0.394547, 0.165447, 0.372292, 0.139021, 0.126278, 0.130455, 0.169254]"
CCOC(=O)C1=C(N)N=C2CCCCC2C12C(=O)Nc1ccccc12,"[-0.372426, 0.130021, -0.310941, 0.612842, -0.620522, -0.390644, 0.455229, -0.636097, -0.520742, 0.349896, -0.21873, -0.110984, -0.1297, -0.142875, -0.084645, 0.013658, 0.544571, -0.64588, -0.409619, 0.198626, -0.208782, -0.084816, -0.131037, -0.104495, -0.041856, 0.115789, 0.115789, 0.115789, 0.066696, 0.066696, 0.366537, 0.366537, 0.105908, 0.105908, 0.081247, 0.081247, 0.080089, 0.080089, 0.087405, 0.087405, 0.103588, 0.382378, 0.132352, 0.103769, 0.103684, 0.111046]"
Clc1c(Cl)cc2c(c1)C(=O)N(c1ncccn1)C2=O,"[-0.074102, 0.10756, 0.104624, -0.072657, -0.106433, -0.056992, -0.055595, -0.106507, 0.551562, -0.505041, -0.308565, 0.528352, -0.454986, 0.161585, -0.200791, 0.163487, -0.454886, 0.554405, -0.508275, 0.172797, 0.172298, 0.119791, 0.150049, 0.118321]"
CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)OC(F)(F)F,"[-0.582682, 1.335506, -0.630524, -0.630524, -0.539343, 0.2891, -0.18913, -0.096766, 0.124914, -0.142752, -0.135568, -0.174658, 0.639635, -0.501267, -0.441332, 0.99153, -0.258232, -0.258232, -0.258232, 0.226083, 0.226083, 0.226083, 0.343663, 0.139759, 0.143993, 0.152888]"
COc1nccc(CCOc2ccccc2)c1C#N,"[-0.129497, -0.215678, 0.412676, -0.460527, 0.161425, -0.242533, 0.182643, -0.217396, 0.073192, -0.281326, 0.265751, -0.237474, -0.071997, -0.147571, -0.071997, -0.237474, -0.182111, 0.349027, -0.514024, 0.111995, 0.111995, 0.111995, 0.108214, 0.146339, 0.12202, 0.12202, 0.076218, 0.076218, 0.127514, 0.108902, 0.105046, 0.108902, 0.127514]"
O=C([O-])Cc1c[nH]c2nccc(Br)c12,"[-0.844123, 0.760155, -0.844316, -0.304438, 0.008011, -0.055575, -0.296018, 0.338298, -0.496332, 0.120574, -0.239994, 0.126837, -0.098319, -0.134053, 0.105591, 0.105591, 0.135575, 0.377125, 0.094331, 0.141081]"
O=C(OC1C(OC(=O)C)CC=C(CC[NH+]2CCCCC2)C1)C,"[-0.639699, 0.726978, -0.316915, 0.146652, 0.142087, -0.318217, 0.728072, -0.642575, -0.517997, -0.167881, -0.182645, 0.092132, -0.196463, -0.045322, -0.017311, -0.028921, -0.155836, -0.121736, -0.154166, -0.037006, -0.22622, -0.515014, 0.076355, 0.075386, 0.161873, 0.176822, 0.173516, 0.103862, 0.104319, 0.115215, 0.10336, 0.110113, 0.102306, 0.112348, 0.337314, 0.106637, 0.113967, 0.087861, 0.098231, 0.073641, 0.075378, 0.101779, 0.084692, 0.11115, 0.112889, 0.110479, 0.10896, 0.177102, 0.160333, 0.172112]"
Cc1cc(Cc2nc(Cc3cccs3)no2)on1,"[-0.391536, 0.311909, -0.362279, 0.280881, -0.317782, 0.461051, -0.546307, 0.387085, -0.229439, 0.042051, -0.186569, -0.115975, -0.198704, 0.036998, -0.335338, -0.088403, -0.084526, -0.379737, 0.143211, 0.143211, 0.143211, 0.197178, 0.1857, 0.1857, 0.145569, 0.145569, 0.135312, 0.130743, 0.161217]"
Cc1cnn(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c1,"[-0.356615, 0.080073, 0.002066, -0.394311, 0.047353, 0.578941, -0.554399, -0.316017, -0.036529, 0.1573, -0.350369, -0.102936, 0.773722, -0.250934, -0.250934, -0.250934, -0.027845, -0.043573, 0.071829, -0.062327, -0.216152, -0.216152, -0.127617, 0.125371, 0.125371, 0.125371, 0.150112, 0.162539, 0.162539, 0.114768, 0.114768, 0.12293, 0.117768, 0.117768, 0.117768, 0.117768, 0.171523]"
S1(=O)(=O)N([C@@H](C(=O)NO)C)CNc2c1ccc(OC)c2,"[1.192032, -0.656701, -0.656701, -0.359869, 0.069918, 0.525889, -0.625065, -0.23491, -0.449589, -0.378366, 0.135915, -0.393463, 0.291212, -0.290041, -0.02523, -0.276532, 0.307612, -0.232145, -0.128766, -0.353526, 0.098309, 0.348378, 0.433676, 0.126173, 0.126173, 0.126173, 0.084097, 0.084097, 0.35289, 0.129166, 0.13967, 0.108643, 0.108643, 0.108643, 0.163596]"
CCS(=O)(=O)N1CC([NH+](C)Cc2cncnc2)C2OCCCC12,"[-0.292432, -0.28115, 1.184268, -0.638642, -0.64549, -0.349198, -0.062065, 0.030939, 0.02812, -0.270112, -0.095126, -0.008796, 0.114795, -0.422948, 0.27654, -0.419885, 0.115324, 0.11716, -0.339017, 0.066876, -0.162977, -0.174174, 0.079144, 0.113471, 0.113115, 0.131261, 0.174891, 0.169759, 0.103948, 0.105471, 0.138087, 0.325957, 0.172806, 0.146125, 0.156642, 0.148539, 0.135523, 0.129895, 0.104149, 0.136364, 0.078162, 0.054633, 0.071615, 0.088588, 0.100432, 0.08616, 0.090883, 0.07237]"
Clc1cc(N2CCN([C](N)[C](C(=O)C)C(=O)C)CC2)ccc1,"[-0.157871, 0.180002, -0.296093, 0.204701, -0.176849, -0.047385, -0.052233, -0.102161, 0.470582, -0.626204, -0.464408, 0.532361, -0.701155, -0.452927, 0.532361, -0.701155, -0.452927, -0.052233, -0.047385, -0.221109, -0.054396, -0.21959, 0.137593, 0.09116, 0.09116, 0.106295, 0.106295, 0.388415, 0.388415, 0.139773, 0.139773, 0.139773, 0.139773, 0.139773, 0.139773, 0.106295, 0.106295, 0.09116, 0.09116, 0.121306, 0.114012, 0.127881]"
CSc1c(C)cccc1OCC(=O)Nc1cc(=O)n(C)c(=O)n1C,"[-0.342001, -0.110742, -0.119589, 0.152741, -0.375626, -0.203427, -0.059279, -0.252344, 0.228447, -0.216931, -0.098886, 0.584008, -0.573825, -0.451017, 0.402335, -0.463413, 0.569998, -0.660418, -0.168957, -0.207318, 0.603121, -0.641701, -0.136503, -0.212043, 0.138267, 0.138267, 0.138267, 0.11784, 0.11784, 0.11784, 0.110972, 0.111251, 0.137997, 0.139815, 0.139815, 0.385714, 0.194764, 0.126354, 0.126354, 0.126354, 0.128552, 0.128552, 0.128552]"
COC1(OC)N=C(N)C2(C#N)CC(C)=CCC12C#N,"[-0.116898, -0.328559, 0.526939, -0.328559, -0.116898, -0.703921, 0.459247, -0.603706, -0.001443, 0.325597, -0.481161, -0.225662, 0.139843, -0.373701, -0.188784, -0.157022, -0.047857, 0.331737, -0.499638, 0.102864, 0.102864, 0.102864, 0.102864, 0.102864, 0.102864, 0.395529, 0.395529, 0.131094, 0.131094, 0.121712, 0.121712, 0.121712, 0.119365, 0.117755, 0.117755]"
P([O-])([O-])(=O)Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1,"[1.322452, -0.889405, -0.882776, -0.882396, -0.451023, 0.212864, -0.272407, 0.125512, -0.373642, 0.384431, -0.562428, 0.38993, -0.562512, -0.38343, 0.114847, -0.215598, -0.111627, 0.083029, 0.081018, 0.089991, 0.285212, 0.287963, 0.083286, 0.126707]"
C=CCC1(O)c2ccccc2CCc2ccccc21,"[-0.349145, -0.009623, -0.238008, 0.302108, -0.646228, -0.038875, -0.128124, -0.116628, -0.091832, -0.161384, 0.081464, -0.15386, -0.173641, 0.090776, -0.165374, -0.098301, -0.115874, -0.123607, -0.05468, 0.135546, 0.135546, 0.084112, 0.10387, 0.10387, 0.437975, 0.098572, 0.107958, 0.10562, 0.108739, 0.087034, 0.087034, 0.087034, 0.087034, 0.108739, 0.10562, 0.107958, 0.098572]"
CC(C)(C)C(=O)NC(n1cccnc1=O)C(Cl)(Cl)Cl,"[-0.381175, 0.152474, -0.381175, -0.381175, 0.567111, -0.595329, -0.471416, 0.164941, -0.161679, 0.115634, -0.234386, 0.237808, -0.537785, 0.654283, -0.666453, 0.23242, -0.086902, -0.086902, -0.086902, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.120045, 0.309719, 0.121249, 0.151312, 0.160298, 0.123624]"
CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O,"[-0.349641, -0.071162, 0.012039, -0.06386, -0.149072, -0.207411, 0.31782, -0.409229, -0.661315, 0.230655, -0.484867, -0.104092, -0.36316, 0.26102, -0.511906, -0.243479, 0.582329, -0.48143, -0.595095, 0.140022, 0.140022, 0.140022, 0.083635, 0.083635, 0.087305, 0.087305, 0.024733, 0.116236, 0.116236, 0.116236, 0.375695, 0.450766, 0.135774, 0.135774, 0.135774, 0.446099, 0.158863, 0.158863, 0.158863]"
[O-]C(=O)C(=C)[C@@H]1C[C@@H]2[C@](O)(C)[C@@H](O)CC[C@@]2(C)CC1,"[-0.826537, 0.702864, -0.828288, -0.001954, -0.409062, 0.014937, -0.177276, -0.096788, 0.312068, -0.650755, -0.433588, 0.165799, -0.653968, -0.197142, -0.172233, 0.160353, -0.382547, -0.178814, -0.151357, 0.145161, 0.145635, 0.063469, 0.073282, 0.07881, 0.070811, 0.425411, 0.124593, 0.123922, 0.120463, 0.056435, 0.435034, 0.083122, 0.082202, 0.073753, 0.076803, 0.104748, 0.104692, 0.11229, 0.074124, 0.078711, 0.077437, 0.073382]"
Cc1ccc2oc(-c3[nH+]ccn3CCN(C)S(C)(=O)=O)c(C)c2c1,"[-0.375111, 0.145908, -0.131914, -0.193399, 0.19844, -0.184034, 0.024994, 0.235567, -0.221917, -0.016477, -0.106109, 0.035792, -0.075303, -0.049451, -0.261386, -0.206598, 1.241907, -0.562284, -0.647844, -0.670124, 0.065911, -0.356596, -0.053757, -0.183091, 0.120603, 0.120603, 0.120603, 0.12212, 0.147459, 0.378044, 0.180183, 0.201119, 0.118607, 0.118607, 0.099165, 0.099165, 0.112087, 0.112087, 0.112087, 0.215018, 0.215018, 0.215018, 0.138126, 0.138126, 0.138126, 0.124905]"
C[C@H](OCC=Cc1ccccc1)c1nc2ccccc2c(=O)n1N,"[-0.397675, 0.15099, -0.345167, 0.071797, -0.125133, -0.162799, 0.096889, -0.147879, -0.099354, -0.109214, -0.099354, -0.147879, 0.298853, -0.505318, 0.239758, -0.169662, -0.057636, -0.099137, -0.078425, -0.135032, 0.4958, -0.655154, 0.018088, -0.599382, 0.130856, 0.130856, 0.130856, 0.088382, 0.071943, 0.071943, 0.110755, 0.113956, 0.110976, 0.10687, 0.105908, 0.10687, 0.110976, 0.129501, 0.11991, 0.116403, 0.116888, 0.344089, 0.344089]"
O=C1CCC(C(=O)OC2=NC(C(=O)Nc3ccc(Cl)cc3)CC2)N1,"[-0.716846, 0.620555, -0.271676, -0.146782, 0.040154, 0.592364, -0.495588, -0.304319, 0.494932, -0.562967, 0.050113, 0.544848, -0.612197, -0.411622, 0.241322, -0.175904, -0.149127, 0.137545, -0.158131, -0.149127, -0.175904, -0.15023, -0.252848, -0.423489, 0.135954, 0.135954, 0.10583, 0.10583, 0.116266, 0.098678, 0.358248, 0.137218, 0.134975, 0.134975, 0.137218, 0.096215, 0.096215, 0.132193, 0.132193, 0.376966]"
O=C(OC(C)(C)C)N1C2=CCC(=O)[C@H]3[C@]2(CC1)CCC3,"[-0.648103, 0.695556, -0.359707, 0.454883, -0.434971, -0.426251, -0.435646, -0.198089, 0.113235, -0.240397, -0.234719, 0.536082, -0.593071, -0.147973, 0.092673, -0.193618, -0.007657, -0.176628, -0.116117, -0.131768, 0.131646, 0.121212, 0.12603, 0.124403, 0.126297, 0.124837, 0.130564, 0.126645, 0.119784, 0.112995, 0.125755, 0.130412, 0.112661, 0.104796, 0.094331, 0.087275, 0.075738, 0.08959, 0.079807, 0.075927, 0.071843, 0.076689, 0.083053]"
COc1cc(F)c(C(=CC(=O)[O-])C(C)(C)C)cc1F,"[-0.132281, -0.22409, 0.165134, -0.332677, 0.254056, -0.157076, -0.045879, 0.053408, -0.334562, 0.751841, -0.838928, -0.820423, 0.234108, -0.382186, -0.382186, -0.382186, -0.219701, 0.157391, -0.137425, 0.104198, 0.104198, 0.104198, 0.177687, 0.141692, 0.110155, 0.110155, 0.110155, 0.110155, 0.110155, 0.110155, 0.110155, 0.110155, 0.110155, 0.150299]"
N#Cc1ccccc1C(=O)CC1CCCCC1C(=O)[O-],"[-0.484396, 0.312619, 0.012479, -0.097071, -0.078521, -0.05377, -0.102787, -0.048444, 0.495533, -0.524639, -0.315367, 0.054682, -0.16208, -0.117706, -0.117424, -0.131846, -0.142438, 0.717587, -0.821948, -0.864773, 0.146556, 0.130112, 0.129396, 0.129943, 0.119112, 0.119112, 0.052875, 0.073607, 0.073607, 0.062721, 0.062721, 0.068969, 0.068969, 0.077644, 0.077644, 0.077321]"
CC(=O)Oc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1,"[-0.527057, 0.741982, -0.639642, -0.32666, 0.254749, -0.195564, -0.10435, 0.031454, 0.113841, -0.311586, 0.607445, -0.603452, -0.015256, -0.364062, -0.364062, 0.422161, -0.45791, -0.030012, -0.162931, -0.120837, -0.123552, -0.120837, -0.162931, -0.10435, -0.195564, 0.181439, 0.181439, 0.181439, 0.149866, 0.125288, 0.089734, 0.132909, 0.132909, 0.132909, 0.132909, 0.132909, 0.132909, 0.086027, 0.086027, 0.073051, 0.073051, 0.07043, 0.07043, 0.073051, 0.073051, 0.086027, 0.086027, 0.125288, 0.149866]"
CCOc1cc(-c2ccccc2)cn(CC#N)c1=O,"[-0.364644, 0.123448, -0.255297, 0.113499, -0.225518, 0.021848, 0.07012, -0.148882, -0.089853, -0.110987, -0.093575, -0.144426, -0.085497, -0.02894, -0.096324, 0.353951, -0.503338, 0.417, -0.674061, 0.118544, 0.118544, 0.118544, 0.071063, 0.071063, 0.148793, 0.112736, 0.108366, 0.108541, 0.108366, 0.112736, 0.156109, 0.184035, 0.184035]"
C[NH+]1CCN2c3ccccc3CC(C#N)(C#N)C2C1,"[-0.243246, 0.050685, -0.064779, -0.058022, -0.207321, 0.12972, -0.200522, -0.086424, -0.132933, -0.134517, 0.010276, -0.21118, 0.063285, 0.299475, -0.427813, 0.299475, -0.427813, 0.051341, -0.111571, 0.147473, 0.147473, 0.147473, 0.343387, 0.128517, 0.128517, 0.109168, 0.109168, 0.132195, 0.110061, 0.105959, 0.118395, 0.139831, 0.139831, 0.129186, 0.132627, 0.132627]"
BrC1C2(c3c(OC)c(OC)ccc3)CC([NH2+]C1)CCC2,"[-0.182917, 0.004524, 0.110243, -0.044191, 0.088212, -0.205369, -0.12524, 0.151804, -0.192707, -0.132573, -0.230397, -0.100078, -0.175533, -0.24913, 0.179029, -0.247719, -0.039706, -0.195364, -0.115703, -0.18516, 0.119809, 0.094648, 0.089765, 0.095768, 0.099843, 0.112079, 0.101731, 0.127146, 0.109893, 0.112869, 0.121163, 0.118486, 0.085377, 0.391516, 0.366671, 0.108549, 0.124921, 0.0898, 0.097494, 0.082871, 0.072142, 0.089457, 0.075976]"
Cc1ccc2c(c1)=C1[NH+]=CN=C(N3CC(C)OC(C)C3)C1N=2,"[-0.380743, 0.161988, -0.097076, -0.170347, 0.249823, -0.0635, -0.186373, 0.171293, -0.27318, 0.308821, -0.497451, 0.380483, 0.030259, -0.124511, 0.23607, -0.401961, -0.379218, 0.23607, -0.401961, -0.124511, -0.035346, -0.46898, 0.125646, 0.125646, 0.125646, 0.128823, 0.130586, 0.131014, 0.384142, 0.146159, 0.11477, 0.11477, 0.048892, 0.126123, 0.126123, 0.126123, 0.048892, 0.126123, 0.126123, 0.126123, 0.11477, 0.11477, 0.21909]"
O=C1C#CC2=C(C(=O)C(C)=C(C)C2=O)C#CCCC1,"[-0.548538, 0.564355, -0.193364, 0.013686, -0.025187, 0.070023, 0.401937, -0.447461, 0.028873, -0.364735, 0.031937, -0.364769, 0.405999, -0.473141, -0.186165, 0.045031, -0.124792, -0.085059, -0.260542, 0.140812, 0.13651, 0.124871, 0.133255, 0.139933, 0.139155, 0.128097, 0.138267, 0.086065, 0.09689, 0.119714, 0.12834]"
CC(CC(=O)[O-])Oc1ccccc1Br,"[-0.403196, 0.276116, -0.352083, 0.753027, -0.862007, -0.817038, -0.293175, 0.228865, -0.229952, -0.069302, -0.127326, -0.126512, -0.004406, -0.133967, 0.124268, 0.124268, 0.124268, 0.04321, 0.125638, 0.125638, 0.139781, 0.111701, 0.114901, 0.127285]"
O=c1[nH]c2c(n3c1ncc3)C([NH3+])(C)c1c-2cccc1,"[-0.646314, 0.504737, -0.327924, 0.143388, -0.068051, 0.07414, 0.107369, -0.475523, 0.026622, -0.116493, 0.282342, -0.493167, -0.435902, -0.030642, -0.005989, -0.119643, -0.087067, -0.086936, -0.119985, 0.38337, 0.140316, 0.172176, 0.405869, 0.405474, 0.407157, 0.152108, 0.153465, 0.148609, 0.134813, 0.117298, 0.113975, 0.140407]"
Cc1cc(C)c(-c2nc3ccc(CO)cn3c2N)c(C)c1,"[-0.373108, 0.171393, -0.252225, 0.136789, -0.37013, -0.095446, 0.076144, -0.623891, 0.281887, -0.191778, -0.122394, 0.004353, 0.100794, -0.624098, -0.067668, -0.026139, 0.214169, -0.707382, 0.135786, -0.371534, -0.251072, 0.118091, 0.118091, 0.118091, 0.114002, 0.117931, 0.117931, 0.117931, 0.143837, 0.113239, 0.06108, 0.06108, 0.439852, 0.138818, 0.35389, 0.35389, 0.117931, 0.117931, 0.117931, 0.114002]"
O=C(NCc1ccco1)C1=C(O)CN(c2ccccc2)C1=O,"[-0.682709, 0.604958, -0.406306, -0.034231, 0.184518, -0.252713, -0.209595, 0.012614, -0.181197, -0.401822, 0.400454, -0.432183, -0.161069, -0.175713, 0.203791, -0.205607, -0.082176, -0.133831, -0.082176, -0.205607, 0.535685, -0.62096, 0.315914, 0.104699, 0.104699, 0.155339, 0.149024, 0.126643, 0.485555, 0.156843, 0.156843, 0.123784, 0.109336, 0.104078, 0.109336, 0.123784]"
CCn1c(C)c(-c2c(O)c(=O)c2=O)c(=O)n1-c1ccccc1,"[-0.359465, -0.001481, 0.01849, 0.262092, -0.410767, -0.218292, -0.054133, 0.208694, -0.397327, 0.235368, -0.474879, 0.32404, -0.508963, 0.47486, -0.618387, -0.156776, 0.154159, -0.174104, -0.079365, -0.102975, -0.076563, -0.173619, 0.117588, 0.113594, 0.126105, 0.110255, 0.101133, 0.162306, 0.14991, 0.159471, 0.485277, 0.129514, 0.115323, 0.112362, 0.115747, 0.130808]"
Cc1nn(C)c(Cl)c1C(O)c1c(C)nn(C)c1Cl,"[-0.381488, 0.22688, -0.472301, 0.161753, -0.245754, 0.100702, -0.035612, -0.225153, 0.273586, -0.600871, -0.225153, 0.22688, -0.381488, -0.472301, 0.161753, -0.245754, 0.100702, -0.035612, 0.131409, 0.131409, 0.131409, 0.132644, 0.132644, 0.132644, 0.076432, 0.40849, 0.131409, 0.131409, 0.131409, 0.132644, 0.132644, 0.132644]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)c(OC)ccc1,"[0.681989, -0.488774, 0.170886, -0.4696, 0.153337, 0.163909, -0.283997, -0.177212, -0.08849, -0.101561, -0.154488, -0.297161, -0.001959, 0.148716, -0.680295, 0.150136, -0.250152, -0.121775, -0.191918, -0.109213, -0.146298, 0.508499, 0.377206, 0.140192, 0.11606, 0.11317, 0.135336, 0.199754, 0.219243, 0.324615, 0.317462, 0.110213, 0.09281, 0.080178, 0.137186, 0.108982, 0.113012]"
C[NH+]1CCC(Cn2c3c(ccc2=O)CC([NH2+]C2CCOC2)CC3)CC1,"[-0.250965, 0.035308, -0.033994, -0.187945, 0.006636, -0.071698, -0.093736, 0.158658, -0.02473, -0.048242, -0.286268, 0.499385, -0.704848, -0.225357, 0.146867, -0.253701, 0.121592, -0.222992, 0.07741, -0.347907, -0.006477, -0.177299, -0.195362, -0.191017, -0.034038, 0.140894, 0.144647, 0.141136, 0.341639, 0.119476, 0.106245, 0.10266, 0.096967, 0.0662, 0.100593, 0.100754, 0.13535, 0.147337, 0.11327, 0.10897, 0.10545, 0.353025, 0.356911, 0.110064, 0.126217, 0.109008, 0.067241, 0.056549, 0.078369, 0.098889, 0.109649, 0.104271, 0.119623, 0.114695, 0.097108, 0.110949, 0.114885, 0.111681]"
CCC(C)[NH+]1CC[NH+](CC(C)([NH2+]C)C(N)=O)CC1,"[-0.318321, -0.145779, 0.158161, -0.400519, -0.050165, -0.084656, -0.076447, 0.003545, -0.140887, 0.16005, -0.465926, -0.179452, -0.213975, 0.54969, -0.663806, -0.636926, -0.076447, -0.084656, 0.10563, 0.10563, 0.10563, 0.091647, 0.091647, 0.099524, 0.131422, 0.131422, 0.131422, 0.331299, 0.154732, 0.154732, 0.153033, 0.153033, 0.315844, 0.150098, 0.150098, 0.16973, 0.16973, 0.16973, 0.365077, 0.365077, 0.150689, 0.150689, 0.150689, 0.401363, 0.401363, 0.153033, 0.153033, 0.154732, 0.154732]"
Cc1ccc2cccc(Oc3ncnc(N4CCCC(C)C4)c3N)c2n1,"[-0.414969, 0.341236, -0.20116, -0.072228, 0.03574, -0.146629, -0.079297, -0.19093, 0.178381, -0.249193, 0.355175, -0.550324, 0.275511, -0.535047, 0.298007, -0.132133, -0.013803, -0.144817, -0.159231, 0.061231, -0.359221, -0.057586, 0.002587, -0.644298, 0.110294, -0.432626, 0.133341, 0.133341, 0.133341, 0.135679, 0.125053, 0.119226, 0.118774, 0.146986, 0.085451, 0.064787, 0.064787, 0.081875, 0.081875, 0.072582, 0.072582, 0.054454, 0.105518, 0.105518, 0.105518, 0.068039, 0.068039, 0.324282, 0.324282]"
O=C(OC)C1(C)[NH2+]CC2=C(CCCCC)C(=O)C(C)C2=C1,"[-0.540897, 0.550466, -0.213815, -0.136528, 0.183022, -0.42052, -0.249193, -0.032881, 0.038597, -0.058165, -0.148498, -0.119833, -0.12669, -0.072656, -0.327954, 0.432433, -0.541486, -0.084572, -0.334106, 0.03422, -0.212722, 0.118977, 0.129439, 0.117642, 0.154292, 0.152308, 0.152859, 0.368314, 0.385066, 0.151817, 0.149438, 0.089744, 0.092687, 0.069176, 0.074504, 0.070594, 0.067317, 0.06261, 0.059044, 0.097913, 0.09789, 0.095709, 0.116717, 0.121782, 0.115344, 0.114356, 0.156239]"
S(=O)(=O)(N1C2c3c(cccc3CC1)C(=O)NC2)Cc1ccccc1,"[1.19198, -0.632622, -0.628473, -0.336823, 0.082695, -0.00782, -0.087066, -0.099776, -0.094747, -0.128699, 0.075111, -0.185518, -0.005857, 0.554365, -0.72437, -0.378752, -0.034634, -0.375436, 0.117118, -0.151775, -0.088599, -0.09909, -0.093324, -0.143867, 0.067091, 0.114319, 0.117021, 0.121012, 0.103586, 0.108647, 0.071301, 0.094545, 0.362634, 0.078769, 0.103232, 0.177113, 0.188353, 0.119374, 0.109855, 0.110635, 0.11156, 0.11693]"
CC(C)Cn1c(S(=O)(=O)[O-])nc2cccc(Cl)c12,"[-0.364843, 0.105033, -0.364843, -0.083843, -0.000638, 0.112168, 1.254681, -0.728961, -0.728961, -0.722528, -0.511974, 0.178456, -0.161555, -0.089144, -0.166505, 0.077545, -0.093721, 0.026389, 0.105684, 0.105684, 0.105684, 0.051552, 0.105684, 0.105684, 0.105684, 0.093614, 0.093614, 0.13205, 0.122038, 0.136273]"
CC1C(C#N)c2ccccc2N1Cc1nc(Cc2ccccc2)n[nH]1,"[-0.386987, 0.157606, -0.093736, 0.362594, -0.548048, -0.016444, -0.130831, -0.142419, -0.080063, -0.203684, 0.138158, -0.180866, -0.114304, 0.344543, -0.598379, 0.367697, -0.24997, 0.116143, -0.158652, -0.093433, -0.114043, -0.093433, -0.158652, -0.418052, -0.152964, 0.121361, 0.121361, 0.121361, 0.069438, 0.162702, 0.12422, 0.106761, 0.107769, 0.124529, 0.123913, 0.123913, 0.123695, 0.123695, 0.108363, 0.107274, 0.105968, 0.107274, 0.108363, 0.356259]"
C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](C(=O)OC(C)(C)C)C[C@@H]1[NH3+],"[-0.286002, -0.075496, -0.03844, 0.666057, -0.784439, -0.723528, -0.069829, -0.036047, -0.161035, -0.124665, 0.632834, -0.590392, -0.328933, 0.450096, -0.433286, -0.433286, -0.433286, -0.245639, 0.268889, -0.486864, 0.148821, 0.148821, 0.122637, 0.154441, 0.316739, 0.126893, 0.126893, 0.106819, 0.106819, 0.135024, 0.126749, 0.126749, 0.126749, 0.126749, 0.126749, 0.126749, 0.126749, 0.126749, 0.126749, 0.134341, 0.134341, 0.141905, 0.396018, 0.396018, 0.396018]"
[NH2+]=C1N(c2ccc(C)cc2)CN(C(C)(C)C)c2n[nH]cc21,"[-0.594077, 0.460255, -0.1824, 0.152869, -0.163211, -0.1417, 0.160623, -0.376954, -0.146262, -0.160891, 0.079688, -0.253255, 0.368839, -0.406284, -0.412148, -0.416741, 0.2879, -0.391794, -0.079761, 0.024321, -0.271037, 0.379744, 0.404653, 0.135681, 0.117923, 0.121267, 0.121258, 0.12333, 0.118278, 0.138431, 0.071249, 0.113194, 0.100181, 0.12271, 0.118843, 0.110534, 0.116413, 0.127386, 0.124962, 0.131178, 0.123094, 0.371626, 0.170084]"
FC(F)(F)c1c([N+]([O-])=O)ccc(NC(=O)C(O)(C)C)c1,"[-0.247638, 0.767959, -0.247638, -0.247638, -0.131185, 0.032606, 0.58135, -0.419963, -0.403557, -0.086538, -0.161588, 0.293504, -0.390472, 0.497574, -0.538207, 0.327222, -0.63893, -0.433078, -0.433078, -0.179049, 0.159422, 0.14444, 0.352632, 0.418947, 0.133358, 0.133358, 0.133358, 0.133358, 0.133358, 0.133358, 0.182756]"
Brc1ccc([C@@H]2C/C(=N/NC(=S)N)CC2)cc1,"[-0.158932, 0.106766, -0.143774, -0.125333, 0.068198, 0.002297, -0.244142, 0.279869, -0.322229, -0.221011, 0.527684, -0.855012, -0.620093, -0.2071, -0.146362, -0.125333, -0.143774, 0.128347, 0.11487, 0.074286, 0.109995, 0.109995, 0.340998, 0.403668, 0.403668, 0.115948, 0.115948, 0.083671, 0.083671, 0.11487, 0.128347]"
S=c1n(Cc2ccccc2)nc(-c2ccncc2)[nH]1,"[-0.705728, 0.346051, 0.1142, -0.079476, 0.072543, -0.143133, -0.091928, -0.102962, -0.091928, -0.143133, -0.348657, 0.294056, 0.059044, -0.162179, 0.113458, -0.418511, 0.113458, -0.162179, -0.329926, 0.117432, 0.117432, 0.104851, 0.109637, 0.108902, 0.109637, 0.104851, 0.14697, 0.101989, 0.101989, 0.14697, 0.396271]"
S1C(c2ccc(OCC[NH+](C)C)cc2)N(C(=O)C)CC1,"[-0.17994, 0.086402, 0.002757, -0.108899, -0.23335, 0.258935, -0.264402, 0.03418, -0.075699, 0.078556, -0.241798, -0.247592, -0.207782, -0.1145, -0.185044, 0.608653, -0.688599, -0.486665, -0.011318, -0.14222, 0.085772, 0.11757, 0.137009, 0.087853, 0.089669, 0.126787, 0.117895, 0.340373, 0.143656, 0.148918, 0.139589, 0.149972, 0.14338, 0.146476, 0.134759, 0.110569, 0.165191, 0.160868, 0.15556, 0.081969, 0.10125, 0.124717, 0.108521]"
COc1cc(C)c(Cl)c(C)c1C(C)(O)C1CCC[NH2+]C1,"[-0.136314, -0.184216, 0.22654, -0.302954, 0.130381, -0.364155, -0.00439, -0.127463, 0.098972, -0.378927, -0.171286, 0.366107, -0.450297, -0.642705, -0.086251, -0.15136, -0.155038, 0.005047, -0.183079, -0.012666, 0.110129, 0.110129, 0.110129, 0.136968, 0.121741, 0.121741, 0.121741, 0.125165, 0.125165, 0.125165, 0.125837, 0.125837, 0.125837, 0.392749, 0.083698, 0.086648, 0.086648, 0.089368, 0.089368, 0.096547, 0.096547, 0.363315, 0.363315, 0.095131, 0.095131]"
[NH3+]CC(=O)N1CCCc2cc(Cl)cc(Cl)c21,"[-0.410556, -0.107433, 0.497598, -0.60623, -0.162125, -0.028549, -0.139018, -0.162595, 0.081232, -0.22419, 0.171208, -0.131317, -0.235928, 0.092618, -0.09077, 0.059993, 0.400142, 0.400142, 0.400142, 0.155995, 0.155995, 0.090353, 0.090353, 0.094773, 0.094773, 0.104247, 0.104247, 0.144182, 0.160722]"
FC(F)(F)c1cc(Cl)cnc1NCc1cc2n(n1)CC[NH2+]C2,"[-0.250887, 0.77551, -0.250887, -0.250887, -0.279793, -0.08178, 0.069468, -0.13023, 0.069273, -0.412004, 0.387484, -0.380209, -0.01741, 0.176745, -0.352994, 0.108617, 0.127477, -0.423058, -0.081542, -0.031158, -0.185079, -0.063495, 0.155492, 0.118065, 0.304792, 0.096144, 0.096144, 0.171696, 0.118209, 0.118209, 0.129539, 0.129539, 0.378257, 0.378257, 0.141248, 0.141248]"
S(=O)(=O)(CC([O-])=O)C[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1O,"[1.218974, -0.686112, -0.636037, -0.494258, 0.775171, -0.806286, -0.812778, -0.397649, 0.163535, -0.345749, 0.31681, -0.218353, 0.675844, -0.683796, -0.479921, 0.567963, -0.647784, -0.072185, -0.351661, 0.04211, -0.282094, 0.196143, -0.639582, 0.230482, 0.202476, 0.169583, 0.189412, 0.06922, 0.075168, 0.41423, 0.123897, 0.120965, 0.140371, 0.131632, 0.132841, 0.134045, 0.064886, 0.398487]"
COc1ccc(C[NH+]2CCCC2)cc1Oc1nccnc1N(C)C,"[-0.127321, -0.185966, 0.159936, -0.216923, -0.132672, 0.05526, -0.100091, 0.003433, -0.036657, -0.135558, -0.135558, -0.036657, -0.241204, 0.147315, -0.23736, 0.309836, -0.411385, 0.002964, 0.032354, -0.417785, 0.212344, -0.044248, -0.221759, -0.221759, 0.107857, 0.107857, 0.107857, 0.137933, 0.132478, 0.129321, 0.129321, 0.327656, 0.112378, 0.112378, 0.087796, 0.087796, 0.087796, 0.087796, 0.112378, 0.112378, 0.15341, 0.103782, 0.101485, 0.106635, 0.106635, 0.106635, 0.106635, 0.106635, 0.106635]"
Cc1nn2cccnc2c1C(=O)N1CCCC1C1CCC[NH+]1C,"[-0.391495, 0.286706, -0.454167, 0.161976, 0.049618, -0.214627, 0.145132, -0.428156, 0.2657, -0.3282, 0.553256, -0.664498, -0.178605, -0.014776, -0.127389, -0.185303, 0.071707, 0.072, -0.179012, -0.137795, -0.035441, 0.01025, -0.242304, 0.142788, 0.142788, 0.142788, 0.16995, 0.158042, 0.117096, 0.077682, 0.077682, 0.087277, 0.087277, 0.096074, 0.096074, 0.084638, 0.093054, 0.099432, 0.099432, 0.093112, 0.093112, 0.113611, 0.113611, 0.343567, 0.145446, 0.145446, 0.145446]"
Cn1c(=O)c2c(nc3scc(COc4ccccc4)n23)n(C)c1=O,"[-0.204726, -0.17331, 0.480368, -0.579673, -0.163133, 0.288648, -0.535153, 0.23962, 0.133799, -0.282099, 0.15772, 0.013273, -0.250741, 0.264059, -0.23688, -0.070309, -0.148237, -0.070309, -0.23688, -0.002287, -0.112262, -0.201832, 0.591004, -0.649947, 0.124745, 0.124745, 0.124745, 0.204858, 0.099942, 0.099942, 0.131932, 0.107952, 0.107107, 0.107952, 0.131932, 0.127812, 0.127812, 0.127812]"
CCC1CCCN(C(=O)C(Cc2ccccc2)n2cnnn2)C1,"[-0.32138, -0.108603, 0.013873, -0.156292, -0.140907, -0.039262, -0.123598, 0.471967, -0.664693, -0.027535, -0.216162, 0.101869, -0.154135, -0.093582, -0.110155, -0.093582, -0.154135, 0.124255, 0.103789, -0.339317, -0.132508, -0.153659, -0.059857, 0.098827, 0.098827, 0.098827, 0.068849, 0.068849, 0.05781, 0.075267, 0.075267, 0.087394, 0.087394, 0.089168, 0.089168, 0.131353, 0.112667, 0.112667, 0.114351, 0.106995, 0.105725, 0.106995, 0.114351, 0.204651, 0.084106, 0.084106]"
O=C1NC(=O)[C@](c2ccccc2)(CCCCCCC)N1,"[-0.701042, 0.731705, -0.509387, 0.559619, -0.570873, 0.118805, 0.04039, -0.135153, -0.090557, -0.102811, -0.08852, -0.146578, -0.196587, -0.124664, -0.119915, -0.13023, -0.129128, -0.074815, -0.329824, -0.51039, 0.426827, 0.119502, 0.109837, 0.108853, 0.109837, 0.119502, 0.098046, 0.098046, 0.068217, 0.068217, 0.068295, 0.068295, 0.067186, 0.067186, 0.065132, 0.065132, 0.060422, 0.060422, 0.09511, 0.09511, 0.09511, 0.37567]"
O=C(c1cnc(-c2ccccc2F)s1)N1CCCS1(=O)=O,"[-0.616685, 0.57574, -0.164448, 0.057975, -0.386842, 0.188674, -0.098023, -0.076871, -0.118352, -0.041925, -0.228119, 0.276021, -0.147451, 0.090343, -0.329538, -0.023868, -0.11078, -0.334339, 1.25538, -0.631748, -0.6335, 0.150019, 0.117129, 0.121661, 0.121907, 0.154939, 0.099025, 0.099025, 0.114626, 0.114626, 0.202701, 0.202701]"
COc1ccc2c(c1)OC1c3ccccc3COC1(OC)C2,"[-0.130565, -0.246787, 0.277411, -0.268003, -0.096709, -0.02219, 0.226099, -0.339637, -0.285918, 0.059246, -0.011637, -0.124561, -0.104245, -0.093982, -0.148656, 0.026593, 0.036253, -0.361403, 0.396178, -0.368914, -0.114048, -0.273425, 0.106068, 0.106068, 0.106068, 0.128693, 0.118664, 0.156988, 0.095259, 0.113638, 0.109836, 0.108827, 0.115827, 0.084825, 0.084825, 0.097278, 0.097278, 0.097278, 0.120741, 0.120741]"
Cc1noc(C)c1S(=O)(=O)CC([NH3+])c1ccncc1,"[-0.40266, 0.318939, -0.330127, -0.060126, 0.385328, -0.439935, -0.384094, 1.178323, -0.630739, -0.638962, -0.397282, 0.183319, -0.456475, 0.074138, -0.17827, 0.116759, -0.42139, 0.116768, -0.194721, 0.153224, 0.153224, 0.153224, 0.169647, 0.169647, 0.169647, 0.185213, 0.185213, 0.114747, 0.402591, 0.402591, 0.402591, 0.153536, 0.096287, 0.096287, 0.153536]"
C=C[C@@H]([C@@H](O)c1ccc(N(C)C)cc1)n1nc2ccccc2n1,"[-0.294088, -0.084067, -0.007052, 0.184448, -0.623321, -0.023414, -0.11607, -0.206681, 0.17804, -0.118921, -0.225947, -0.225947, -0.206681, -0.11607, 0.309305, -0.396182, 0.134205, -0.153196, -0.091728, -0.091728, -0.153196, 0.134205, -0.396182, 0.143221, 0.143221, 0.110679, 0.118552, 0.060815, 0.427186, 0.116206, 0.117167, 0.104257, 0.104257, 0.104257, 0.104257, 0.104257, 0.104257, 0.117167, 0.116206, 0.130452, 0.1167, 0.1167, 0.130452]"
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1C(C)=Cc1ccccc1,"[-0.171613, -0.357519, 0.558757, -0.670482, -0.166071, -0.218128, 0.175821, -0.189117, -0.057939, -0.123537, -0.075397, -0.143507, 0.50004, -0.680334, -0.14537, -0.207169, 0.137964, 0.063208, -0.365725, -0.208156, 0.118149, -0.14822, -0.098123, -0.115119, -0.098123, -0.14822, 0.106858, 0.106858, 0.106858, 0.344237, 0.123043, 0.123043, 0.136793, 0.114989, 0.114374, 0.1115, 0.115594, 0.115594, 0.115594, 0.085624, 0.121172, 0.121172, 0.121172, 0.112603, 0.110304, 0.104721, 0.1068, 0.104721, 0.110304]"
CCn1c(=N)n(C[C@@H](O)c2cccs2)c2ccccc12,"[-0.352721, 0.038966, -0.184315, 0.489377, -0.868269, -0.18726, -0.092488, 0.215313, -0.609982, -0.054646, -0.169474, -0.114467, -0.199811, 0.050902, 0.093743, -0.181419, -0.115505, -0.115505, -0.185361, 0.096075, 0.113717, 0.113717, 0.113717, 0.085241, 0.085241, 0.348681, 0.10379, 0.10379, 0.067567, 0.407758, 0.138458, 0.1275, 0.162073, 0.128776, 0.109023, 0.109023, 0.128776]"
Cc1nc2c(o1)-c1sc(C(=O)[O-])cc1C([NH3+])C2,"[-0.452871, 0.486946, -0.552547, 0.154127, 0.09936, -0.207892, -0.071663, 0.106459, -0.143109, 0.703002, -0.81063, -0.820743, -0.166655, -0.021415, 0.183968, -0.467669, -0.225572, 0.161246, 0.161246, 0.161246, 0.160061, 0.106712, 0.400823, 0.400823, 0.400823, 0.126962, 0.126962]"
COc1ccc(Br)cc1-c1cc(C(C)=O)nn1C,"[-0.135434, -0.207151, 0.221645, -0.213568, -0.106506, 0.087528, -0.150616, -0.155059, -0.057892, 0.105843, -0.266584, 0.031673, 0.54582, -0.473422, -0.601599, -0.399039, 0.221457, -0.256835, 0.106945, 0.116727, 0.107921, 0.145319, 0.136617, 0.139245, 0.169811, 0.164631, 0.148261, 0.164711, 0.14059, 0.136562, 0.132396]"
Cc1ccnc2c1-c1onc(C(=O)[O-])c1C(C[NH3+])C2,"[-0.386597, 0.204076, -0.214987, 0.119757, -0.465528, 0.271765, -0.128302, 0.179116, -0.04161, -0.331742, 0.047999, 0.697099, -0.759458, -0.79697, -0.100723, 0.006078, 0.031522, -0.435836, -0.249085, 0.133048, 0.133048, 0.133048, 0.137888, 0.094659, 0.096916, 0.099746, 0.099746, 0.394876, 0.394876, 0.394876, 0.12035, 0.12035]"
n1c(N)c2c(nc1)c1c(cc2)CC2[NH+](CC3CC3)CCC1(C)C2C,"[-0.610311, 0.47842, -0.634499, -0.133165, 0.207841, -0.445656, 0.265049, -0.078646, 0.082202, -0.152636, -0.113533, -0.238206, 0.08868, -0.043456, -0.059831, -0.035426, -0.239643, -0.228773, -0.038713, -0.192543, 0.147901, -0.377836, -0.02484, -0.370675, 0.384857, 0.374249, 0.076085, 0.121817, 0.13376, 0.116589, 0.125724, 0.094638, 0.319963, 0.111662, 0.1282, 0.102481, 0.11777, 0.114695, 0.118327, 0.115106, 0.11827, 0.111522, 0.115869, 0.093542, 0.094523, 0.106897, 0.109782, 0.084461, 0.120904, 0.120903, 0.115699]"
Cn1c(=O)c2c(nc3n2C(=O)CC(C)(C)C3)n(C)c1=O,"[-0.204627, -0.176062, 0.499296, -0.605958, -0.145205, 0.287849, -0.519309, 0.396567, -0.131288, 0.606449, -0.533855, -0.359358, 0.265072, -0.395284, -0.395284, -0.299547, -0.107148, -0.206317, 0.592817, -0.646124, 0.125667, 0.125667, 0.125667, 0.153209, 0.153209, 0.119412, 0.119412, 0.119412, 0.119412, 0.119412, 0.119412, 0.144046, 0.144046, 0.129776, 0.129776, 0.129776]"
O=C1CC(c2ccccc2F)NC(NC(=O)c2cccs2)=N1,"[-0.694381, 0.657997, -0.33665, 0.184641, -0.082166, -0.112941, -0.120096, -0.062291, -0.230676, 0.25252, -0.159975, -0.422827, 0.627902, -0.448713, 0.600608, -0.61443, -0.163147, -0.103433, -0.109105, -0.15612, 0.116854, -0.692848, 0.145031, 0.145031, 0.07231, 0.120902, 0.114123, 0.113169, 0.148083, 0.372273, 0.3671, 0.158102, 0.135424, 0.177727]"
Oc1ccc(C(F)(C(O)(F)F)C(F)(F)F)cc1,"[-0.570167, 0.347317, -0.23397, -0.09515, -0.040528, -0.033981, -0.132903, 0.722, -0.673799, -0.247494, -0.247494, 0.710554, -0.231326, -0.231326, -0.231326, -0.09515, -0.23397, 0.479096, 0.144471, 0.119347, 0.511981, 0.119347, 0.144471]"
CCc1c(C#N)cnn1-c1cccc(Br)c1,"[-0.32206, -0.146845, 0.158101, -0.14302, 0.361108, -0.543505, 0.015924, -0.358113, 0.104505, 0.159896, -0.164592, -0.051098, -0.144531, 0.132493, -0.125139, -0.215027, 0.115847, 0.115847, 0.115847, 0.111717, 0.111717, 0.165495, 0.134131, 0.131275, 0.13907, 0.140956]"
NC(=O)c1coc(-c2csc(CC(F)(F)F)n2)c1,"[-0.708159, 0.637192, -0.727435, -0.148764, 0.051169, -0.150656, 0.162106, 0.149724, -0.244445, 0.096039, 0.236173, -0.426273, 0.810787, -0.26189, -0.26189, -0.26189, -0.430856, -0.236649, 0.396599, 0.396599, 0.159518, 0.196487, 0.199872, 0.199872, 0.166773]"
Cc1cccc(C)c1N1C(=O)C(C)CS1(=O)=O,"[-0.373708, 0.109811, -0.170855, -0.069066, -0.170855, 0.109811, -0.373708, 0.051424, -0.352582, 0.534577, -0.596828, -0.02325, -0.345069, -0.359307, 1.220711, -0.598877, -0.598877, 0.125393, 0.125393, 0.125393, 0.118365, 0.112827, 0.118365, 0.125393, 0.125393, 0.125393, 0.129318, 0.122992, 0.122992, 0.122992, 0.203217, 0.203217]"
Cc1nnc(C2Cc3ccccc3CN2c2cc(Cl)nc(N)n2)o1,"[-0.447898, 0.481628, -0.401403, -0.338481, 0.336608, 0.047718, -0.204341, 0.068305, -0.152174, -0.104432, -0.106179, -0.142052, 0.029385, -0.055673, -0.153165, 0.408129, -0.426523, 0.384807, -0.123514, -0.638462, 0.646399, -0.678119, -0.605417, -0.229285, 0.166666, 0.166666, 0.166666, 0.120516, 0.115409, 0.115409, 0.114061, 0.108421, 0.108251, 0.112789, 0.086677, 0.086677, 0.161961, 0.386986, 0.386986]"
O=C1N=c2cc(Cl)c(Cl)cc2=NC1C(F)(F)F,"[-0.532731, 0.587502, -0.478399, 0.309204, -0.23142, 0.155427, -0.037554, 0.116722, -0.063845, -0.196401, 0.214406, -0.280149, -0.202051, 0.771424, -0.249104, -0.249104, -0.249104, 0.185989, 0.182945, 0.246244]"
O=S1(=O)CCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=CN12,"[-0.597223, 1.223432, -0.597223, -0.323487, -0.164542, 0.207684, -0.250434, -0.121698, 0.757417, -0.257291, -0.257291, -0.257291, -0.064878, -0.250832, 0.771858, -0.25987, -0.25987, -0.25987, 0.118963, -0.247218, 0.205643, 0.205643, 0.135213, 0.135213, 0.144585, 0.127807, 0.135565]"
O=C([O-])c1cncc(NS(=O)(=O)C(F)(F)F)c1,"[-0.813882, 0.696249, -0.809903, -0.080944, 0.081746, -0.3899, 0.007588, 0.215257, -0.507558, 1.024429, -0.510857, -0.510857, 0.580089, -0.193211, -0.193211, -0.193211, -0.140336, 0.091925, 0.111531, 0.379482, 0.155574]"
Cc1oc(N)c(C(=O)C2CCCCC2)c1C(=O)[O-],"[-0.39356, 0.22358, -0.256759, 0.486965, -0.635726, -0.308181, 0.442763, -0.637952, -0.083298, -0.138487, -0.122335, -0.120974, -0.122335, -0.138487, -0.238463, 0.738515, -0.809312, -0.812268, 0.135392, 0.135392, 0.135392, 0.382878, 0.382878, 0.066392, 0.07154, 0.07154, 0.067575, 0.067575, 0.065765, 0.065765, 0.067575, 0.067575, 0.07154, 0.07154]"
N=C(N1Cc2c3c(ccc2)cccc3C1)NN(C)C,"[-0.896226, 0.55007, -0.278818, -0.059617, 0.049486, -0.032212, 0.074108, -0.156905, -0.090465, -0.159427, -0.15928, -0.092278, -0.156428, 0.044881, -0.049516, -0.36475, -0.027253, -0.258113, -0.259017, 0.349263, 0.093719, 0.07759, 0.113199, 0.106025, 0.118505, 0.114293, 0.10705, 0.116846, 0.075058, 0.101825, 0.303918, 0.114132, 0.099223, 0.108663, 0.117275, 0.105047, 0.100128]"
Cc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,"[-0.408962, 0.30486, -0.477417, 0.176177, 0.041287, -0.216692, 0.477885, -0.641712, 0.083526, -0.603834, 0.176942, -0.406733, 0.229929, -0.114472, 0.121125, -0.049898, -0.151046, -0.11567, -0.111489, -0.168035, 0.138202, 0.130168, 0.136731, 0.339649, 0.342825, 0.131611, 0.089548, 0.088831, 0.071299, 0.067412, 0.068694, 0.073434, 0.097913, 0.077913]"
C=CCNC(=O)c1ccccc1NC(=O)C1CCC1,"[-0.351703, -0.061821, 0.041161, -0.396607, 0.556563, -0.665769, -0.137776, -0.101105, -0.107699, -0.06896, -0.177833, 0.209206, -0.428438, 0.59252, -0.682246, -0.110175, -0.142249, -0.127459, -0.142249, 0.13952, 0.13952, 0.102328, 0.085886, 0.085886, 0.362242, 0.125385, 0.115846, 0.116583, 0.126211, 0.324998, 0.089826, 0.08407, 0.08407, 0.076064, 0.076064, 0.08407, 0.08407]"
O=C(NNC(=O)C)c1oc(C)c(-c2ccccc2)n1,"[-0.611144, 0.454921, -0.254015, -0.285474, 0.653947, -0.677229, -0.500019, 0.2346, -0.184241, 0.257891, -0.407572, 0.051485, 0.057103, -0.133995, -0.092118, -0.099431, -0.092118, -0.133995, -0.446444, 0.341497, 0.344875, 0.172634, 0.172634, 0.172634, 0.150934, 0.150934, 0.150934, 0.1102, 0.11055, 0.109272, 0.11055, 0.1102]"
O=C([O-])c1sc2nccn2c1COc1ccccc1,"[-0.798233, 0.732816, -0.785813, -0.20693, 0.070955, 0.225189, -0.541383, -0.016958, -0.127896, 0.003208, 0.107781, 0.019554, -0.257395, 0.260663, -0.232985, -0.071929, -0.143144, -0.071929, -0.232985, 0.131515, 0.1519, 0.099, 0.099, 0.132495, 0.107804, 0.105401, 0.107804, 0.132495]"
Fc1c(OC)ccc(C(=O)Nc2cnc3c(c2)C[NH2+]CC3(C)C)c1,"[-0.144533, 0.192216, 0.158431, -0.216577, -0.12896, -0.210435, -0.101718, -0.063913, 0.563159, -0.623412, -0.405331, 0.209427, -0.006276, -0.379273, 0.138409, 0.007314, -0.188888, -0.041293, -0.199443, -0.072392, 0.147016, -0.376571, -0.391765, -0.236065, 0.117452, 0.108235, 0.108387, 0.144639, 0.125559, 0.366213, 0.102987, 0.160338, 0.130341, 0.12904, 0.395886, 0.367543, 0.119114, 0.116941, 0.120329, 0.116137, 0.109535, 0.119747, 0.12098, 0.121686, 0.169787]"
Nc1c(Cc2ccccc2Br)nc[nH]c1=O,"[-0.638694, 0.03471, 0.174663, -0.219005, 0.073296, -0.142706, -0.099076, -0.085972, -0.146589, 0.052854, -0.128427, -0.477239, 0.236114, -0.348474, 0.507123, -0.690874, 0.337136, 0.337136, 0.119594, 0.119594, 0.112709, 0.113333, 0.116687, 0.125347, 0.115591, 0.401169]"
CC(=O)c1cccc2cc(C(O)C[NH2+]C(C)(C)C)oc12,"[-0.474643, 0.56454, -0.59688, -0.153624, -0.086211, -0.114638, -0.092016, 0.01641, -0.290252, 0.169177, 0.170244, -0.585327, -0.070607, -0.243614, 0.385599, -0.42829, -0.426822, -0.42814, -0.192359, 0.193533, 0.163754, 0.139335, 0.159935, 0.112004, 0.115732, 0.126937, 0.176523, 0.089598, 0.442898, 0.119578, 0.125404, 0.341666, 0.359143, 0.138504, 0.129861, 0.136574, 0.133077, 0.133731, 0.132387, 0.13786, 0.138952, 0.130469]"
S1C2=[N+](CC3CC3)C(=O)C(CC)C(=O)N2CC1,"[0.106245, 0.286549, -0.134297, -0.051717, -0.038095, -0.225391, -0.242834, 0.556599, -0.469353, -0.264433, -0.058197, -0.332434, 0.561061, -0.476083, -0.148514, -0.004166, -0.162273, 0.115896, 0.127045, 0.095413, 0.118376, 0.121233, 0.105453, 0.119568, 0.204733, 0.093247, 0.096351, 0.112763, 0.114718, 0.104074, 0.124397, 0.129183, 0.156078, 0.158804]"
[NH3+]CC(O)Cc1nnc2c(O)c3c(nn12)CCCC3,"[-0.43979, -0.02018, 0.245761, -0.61671, -0.287402, 0.26542, -0.323906, -0.403101, 0.152118, 0.23658, -0.455723, -0.104788, 0.234889, -0.352118, 0.10972, -0.193912, -0.116641, -0.120226, -0.149473, 0.398519, 0.398519, 0.398519, 0.099845, 0.099845, 0.053256, 0.444774, 0.129459, 0.129459, 0.451815, 0.106089, 0.106089, 0.080011, 0.080011, 0.07987, 0.07987, 0.101765, 0.101765]"
Cc1[nH]cc(C(=O)NCC(O)C2CC2)c(=O)c1Br,"[-0.41382, 0.287222, -0.250095, 0.091672, -0.252538, 0.592777, -0.690979, -0.382696, -0.032593, 0.21634, -0.640159, -0.084401, -0.235091, -0.235091, 0.418579, -0.67694, -0.149335, -0.084492, 0.149016, 0.149016, 0.149016, 0.391936, 0.156431, 0.325089, 0.08654, 0.08654, 0.045312, 0.432067, 0.090219, 0.115114, 0.115114, 0.115114, 0.115114]"
Cn1ccnc1C(O)c1ccc(NCc2csc3ccccc23)cc1,"[-0.22261, 0.03786, -0.133216, -0.052883, -0.55152, 0.20811, 0.153399, -0.617519, -0.030418, -0.116008, -0.214908, 0.234975, -0.414659, 0.007548, 0.025031, -0.21493, 0.013559, 0.007855, -0.138206, -0.100483, -0.109681, -0.135338, 0.009819, -0.214908, -0.116008, 0.125476, 0.125476, 0.125476, 0.147686, 0.124654, 0.084502, 0.416426, 0.109484, 0.120817, 0.305877, 0.071146, 0.071146, 0.16946, 0.123704, 0.110815, 0.108351, 0.114343, 0.120817, 0.109484]"
COC[C@H](C)Nc1ncnc(N[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)c1N,"[-0.126918, -0.302521, 0.000216, 0.177066, -0.38805, -0.377284, 0.353896, -0.52826, 0.259971, -0.558568, 0.328105, -0.538838, 0.278627, -0.235651, 0.048367, -0.193167, 0.048367, -0.193167, 0.048367, -0.193167, -0.235651, -0.235651, 0.02116, -0.677142, 0.093306, 0.093306, 0.093306, 0.076584, 0.076584, 0.041211, 0.116686, 0.116686, 0.116686, 0.311657, 0.079342, 0.287258, 0.082433, 0.082433, 0.048139, 0.072048, 0.072048, 0.048139, 0.072048, 0.072048, 0.048139, 0.072048, 0.072048, 0.082433, 0.082433, 0.082433, 0.082433, 0.322991, 0.322991]"
Fc1ccc([C@H](n2ncnc2)[C@H]2Oc3c(cccc3)C2)cc1,"[-0.169736, 0.299704, -0.22317, -0.101656, 0.014851, -0.0155, 0.136144, -0.398429, 0.165911, -0.511847, 0.110234, 0.16023, -0.306529, 0.217744, 0.001234, -0.132324, -0.146308, -0.089074, -0.225186, -0.216536, -0.101656, -0.22317, 0.149519, 0.12606, 0.114159, 0.1452, 0.166027, 0.081089, 0.119394, 0.105584, 0.109884, 0.136667, 0.112954, 0.112954, 0.12606, 0.149519]"
Cn1nc(Br)c2c(=O)n(CC3CCCO3)cnc12,"[-0.246356, 0.178372, -0.390204, 0.194437, -0.050385, -0.27975, 0.542683, -0.617184, -0.121959, -0.112514, 0.198011, -0.191465, -0.154802, 0.080755, -0.377467, 0.235721, -0.479359, 0.279187, 0.136484, 0.136484, 0.136484, 0.120235, 0.120235, 0.039911, 0.09867, 0.09867, 0.087289, 0.087289, 0.054027, 0.054027, 0.142472]"
CC(C)(C)NC(=O)c1c(C#N)sc2ccccc12,"[-0.416958, 0.40062, -0.416958, -0.416958, -0.431895, 0.580714, -0.690897, -0.076796, -0.05785, 0.320146, -0.455607, 0.072503, 0.023512, -0.129125, -0.071125, -0.092927, -0.11232, 0.025082, 0.121267, 0.121267, 0.121267, 0.121267, 0.121267, 0.121267, 0.121267, 0.121267, 0.121267, 0.350408, 0.137805, 0.12225, 0.12019, 0.124783]"
[O-][N+](=O)c1ccc(CNC(=O)/C=C(\O)C([O-])=O)cc1,"[-0.43031, 0.600595, -0.427899, 0.042629, -0.104645, -0.12652, 0.11458, -0.014884, -0.393148, 0.598411, -0.664952, -0.428639, 0.247339, -0.503149, 0.652466, -0.791886, -0.791855, -0.125372, -0.101287, 0.141789, 0.139493, 0.084849, 0.082886, 0.344176, 0.157473, 0.422323, 0.134538, 0.140996]"
O=C1CC2(CC(=O)Oc3cc(O)ccc32)c2ccc(O)cc2O1,"[-0.61014, 0.689172, -0.375972, 0.167415, -0.375972, 0.689172, -0.61014, -0.279516, 0.246182, -0.340095, 0.357862, -0.561137, -0.269137, -0.070471, -0.11832, -0.11832, -0.070471, -0.269137, 0.357862, -0.561137, -0.340095, 0.246182, -0.279516, 0.17527, 0.17527, 0.17527, 0.17527, 0.164185, 0.471805, 0.14659, 0.114743, 0.114743, 0.14659, 0.471805, 0.164185]"
O=c1[nH]c(-c2ccncc2)nc2c1C[NH+](CC1CCC=CO1)CC2,"[-0.660541, 0.563562, -0.374879, 0.411679, 0.036235, -0.160451, 0.115133, -0.412777, 0.115133, -0.160451, -0.520882, 0.287106, -0.185273, -0.050849, -9.5e-05, -0.120412, 0.189362, -0.201114, -0.086376, -0.264785, 0.033586, -0.246635, -0.033621, -0.225002, 0.386657, 0.146385, 0.101682, 0.101682, 0.146385, 0.138637, 0.138637, 0.334656, 0.137394, 0.137394, 0.076539, 0.098557, 0.098557, 0.082619, 0.082619, 0.11833, 0.105585, 0.122796, 0.122796, 0.137221, 0.137221]"
CC1CC(Sc2nnc(CC(C)c3ccccc3)o2)C(=O)O1,"[-0.408804, 0.271632, -0.236891, -0.124776, -0.009237, 0.308779, -0.331683, -0.368291, 0.429496, -0.275851, 0.060436, -0.36877, 0.06903, -0.154631, -0.093314, -0.117357, -0.093314, -0.154631, -0.214018, 0.636402, -0.6021, -0.307463, 0.127448, 0.127448, 0.127448, 0.072305, 0.118527, 0.118527, 0.179224, 0.136906, 0.136906, 0.064046, 0.113978, 0.113978, 0.113978, 0.109789, 0.104453, 0.106151, 0.104453, 0.109789]"
Cc1nc2ccc(N3CCCCCC3)nn2c(=O)c1N,"[-0.388211, 0.253029, -0.543536, 0.301486, -0.123966, -0.167362, 0.306314, -0.15016, -0.033416, -0.14239, -0.12915, -0.125435, -0.141189, -0.011787, -0.375856, 0.045418, 0.407682, -0.656859, 0.016781, -0.657141, 0.130476, 0.138165, 0.132934, 0.15606, 0.167557, 0.073407, 0.100898, 0.084116, 0.079949, 0.069566, 0.067483, 0.068001, 0.070812, 0.083425, 0.087063, 0.05728, 0.066389, 0.355356, 0.32681]"
CS(=O)(=O)Nc1c(C#N)cnn1-c1ccc2ccccc2n1,"[-0.57445, 1.348778, -0.649367, -0.649367, -0.599451, 0.291656, -0.144067, 0.357217, -0.512631, 0.030633, -0.332545, 0.050572, 0.334192, -0.22046, -0.049819, 0.024199, -0.134601, -0.092837, -0.068698, -0.172545, 0.222953, -0.482102, 0.2231, 0.2231, 0.2231, 0.401963, 0.173163, 0.155839, 0.14024, 0.122617, 0.117066, 0.114864, 0.127687]"
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(N)=O,"[-0.127875, -0.232789, 0.591262, -0.625382, -0.271344, 0.333016, -0.418506, -0.329052, 0.333016, -0.418506, -0.271344, 0.591262, -0.625382, -0.232789, -0.127875, -0.091193, 0.625006, -0.691111, -0.704126, 0.108365, 0.108365, 0.108365, 0.143541, 0.143541, 0.143541, 0.357584, 0.143541, 0.143541, 0.143541, 0.108365, 0.108365, 0.108365, 0.093016, 0.365837, 0.365837]"
O=c1cc(CSc2nncn2C2CC2)c2c(ccc3ccccc23)o1,"[-0.666656, 0.645715, -0.366141, 0.218592, -0.202661, -0.032341, 0.208116, -0.352105, -0.378349, 0.099299, -0.024781, 0.072707, -0.24774, -0.243079, -0.123571, 0.271104, -0.208013, -0.082292, 0.050093, -0.135223, -0.098832, -0.077241, -0.14243, 0.057196, -0.24913, 0.170983, 0.156303, 0.156303, 0.171367, 0.10142, 0.132352, 0.132352, 0.132352, 0.132352, 0.156086, 0.12748, 0.119547, 0.116301, 0.111874, 0.090692]"
CCn1nccc1OC(=O)c1ccc2c(c1)OCO2,"[-0.353153, 0.011102, 0.077602, -0.439407, 0.024253, -0.353923, 0.294776, -0.276672, 0.609322, -0.558859, -0.097386, -0.084327, -0.197442, 0.192696, 0.160124, -0.196412, -0.263365, 0.216082, -0.250861, 0.118159, 0.118159, 0.118159, 0.094467, 0.094467, 0.13401, 0.177634, 0.126488, 0.155527, 0.152968, 0.097905, 0.097905]"
CCN(C)S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)[O-],"[-0.354852, 0.040778, -0.253196, -0.214577, 1.202143, -0.648639, -0.648639, -0.312454, -0.006263, -0.227618, 0.265917, -0.227618, -0.006263, -0.452503, 0.630271, -0.736951, -0.280754, -0.167211, 0.718541, -0.804193, -0.845038, 0.114462, 0.114462, 0.114462, 0.077927, 0.077927, 0.117421, 0.117421, 0.117421, 0.085168, 0.085168, 0.106553, 0.106553, 0.106553, 0.106553, 0.085168, 0.085168, 0.351235, 0.131863, 0.131863, 0.095769]"
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]"
COc1cccc2c1=CC(C(=O)N1CCC3N=c4ccccc4=C3C1)N=2,"[-0.13679, -0.203795, 0.25221, -0.285804, 0.003409, -0.236291, 0.276704, -0.066076, -0.10708, 0.015424, 0.505154, -0.619483, -0.161446, -0.043556, -0.183635, 0.108534, -0.586637, 0.264682, -0.18627, -0.042208, -0.104382, -0.105091, -0.040445, 0.041794, -0.061266, -0.551366, 0.111225, 0.111225, 0.111225, 0.138841, 0.118306, 0.126156, 0.153238, 0.156596, 0.104105, 0.104105, 0.106551, 0.106551, 0.112144, 0.124854, 0.119262, 0.116542, 0.116451, 0.108169, 0.108169]"
Cc1c(C2CC[NH2+]C2)c2cccc(C(C)C)c2n1C,"[-0.386485, 0.148455, -0.164824, 0.019965, -0.179528, 0.005121, -0.197544, -0.031504, -0.036712, -0.163468, -0.142188, -0.183765, 0.00576, 0.088368, -0.359868, -0.359868, 0.033343, -0.023679, -0.225718, 0.132423, 0.132423, 0.132423, 0.070956, 0.091939, 0.091939, 0.09803, 0.09803, 0.372113, 0.372113, 0.105797, 0.105797, 0.107247, 0.104064, 0.10634, 0.049829, 0.10507, 0.10507, 0.10507, 0.10507, 0.10507, 0.10507, 0.117418, 0.117418, 0.117418]"
CCC(=O)CSc1nnc(Nc2ccccc2)s1,"[-0.308337, -0.224315, 0.566795, -0.533257, -0.290872, -0.024087, 0.092713, -0.279633, -0.43309, 0.33922, -0.362961, 0.213069, -0.187241, -0.079032, -0.106519, -0.079367, -0.184624, 0.004084, 0.105197, 0.105197, 0.105197, 0.132064, 0.132064, 0.157027, 0.157027, 0.384714, 0.13171, 0.112466, 0.110615, 0.112466, 0.13171]"
Cn1nnc(C[NH3+])c1-c1ccc(C(F)(F)F)cc1,"[-0.261706, 0.1931, -0.222919, -0.313058, 0.070948, 0.018063, -0.417667, 7.7e-05, 0.064145, -0.118663, -0.078874, -0.125571, 0.752683, -0.252168, -0.251739, -0.258125, -0.07692, -0.120937, 0.142583, 0.142583, 0.142583, 0.122634, 0.122634, 0.3967, 0.3967, 0.3967, 0.134477, 0.13363, 0.13363, 0.134477]"
CCOC(=O)Cc1cc(C(=O)c2ccco2)c(N)o1,"[-0.366634, 0.127453, -0.310731, 0.676975, -0.624548, -0.360759, 0.22713, -0.27894, -0.263712, 0.387232, -0.640177, 0.08469, -0.173946, -0.202571, 0.059864, -0.169506, 0.482464, -0.640992, -0.252817, 0.119264, 0.119264, 0.119264, 0.070357, 0.070357, 0.169507, 0.169507, 0.161724, 0.160284, 0.156374, 0.138151, 0.392738, 0.392738]"
Cc1ccc(C=c2sc3nc(Cc4ccccc4)nn3c2=O)o1,"[-0.422357, 0.352069, -0.263722, -0.171613, 0.185041, -0.099103, -0.139378, 0.056995, 0.256095, -0.515828, 0.400067, -0.254973, 0.116288, -0.157254, -0.094136, -0.109056, -0.094136, -0.157254, -0.399118, -0.004679, 0.503658, -0.548492, -0.209455, 0.149583, 0.149583, 0.149583, 0.175584, 0.164452, 0.170906, 0.132799, 0.132799, 0.11039, 0.108516, 0.107246, 0.108516, 0.11039]"
CCSc1nc(=O)c(C2CCCCC2)c(O)[nH]1,"[-0.315823, -0.067686, -0.093953, 0.396572, -0.596555, 0.566098, -0.71943, -0.294509, 0.057038, -0.159463, -0.122435, -0.124054, -0.119056, -0.168063, 0.485991, -0.474903, -0.394876, 0.116725, 0.116725, 0.116725, 0.099531, 0.099531, 0.055679, 0.070994, 0.070994, 0.064344, 0.064344, 0.06445, 0.06445, 0.064344, 0.064344, 0.070994, 0.070994, 0.478693, 0.391246]"
CCC(=O)CNC(=O)c1ccn(-c2ccc(F)cc2)n1,"[-0.308064, -0.22186, 0.523549, -0.508102, -0.116963, -0.363523, 0.5388, -0.6881, 0.036657, -0.231714, -0.06152, 0.17652, 0.117735, -0.136282, -0.213925, 0.29073, -0.166133, -0.213925, -0.136282, -0.367014, 0.103693, 0.103693, 0.103693, 0.126778, 0.126778, 0.123514, 0.123514, 0.310527, 0.173431, 0.169089, 0.134855, 0.157499, 0.157499, 0.134855]"
O=c1cnc2ccccc2n1Cc1cccnc1Cl,"[-0.64048, 0.474894, -0.000321, -0.323692, 0.12833, -0.136385, -0.1057, -0.047517, -0.184783, 0.133048, -0.118025, -0.062764, -0.013978, -0.063621, -0.142902, 0.120686, -0.430855, 0.254664, -0.108929, 0.133955, 0.126165, 0.120035, 0.117322, 0.125762, 0.129168, 0.129168, 0.14157, 0.13594, 0.109244]"
CCC(C)Oc1ccccc1-c1csc2nnc(N)n12,"[-0.314858, -0.153047, 0.247626, -0.389733, -0.278372, 0.235706, -0.224489, -0.058921, -0.133398, -0.104013, -0.085955, 0.175314, -0.258366, 0.093797, 0.215609, -0.419944, -0.484444, 0.507556, -0.700181, -0.148443, 0.099585, 0.099585, 0.099585, 0.080889, 0.080889, 0.041599, 0.119807, 0.119807, 0.119807, 0.134597, 0.111708, 0.112119, 0.118841, 0.207392, 0.366173, 0.366173]"
COc1cc(OC)c(C(=CC(=O)[O-])C(C)C)c(OC)c1,"[-0.124077, -0.244126, 0.317424, -0.418594, 0.266197, -0.210013, -0.130379, -0.211358, 0.131387, -0.37188, 0.757995, -0.824321, -0.854027, 0.082242, -0.353965, -0.353965, 0.266197, -0.210013, -0.130379, -0.418594, 0.106819, 0.106819, 0.106819, 0.139204, 0.1059, 0.1059, 0.1059, 0.132585, 0.055545, 0.101976, 0.101976, 0.101976, 0.101976, 0.101976, 0.101976, 0.1059, 0.1059, 0.1059, 0.139204]"
O=c1[nH]cnc2sc3c(c12)CCC1(C3)OCCO1,"[-0.663739, 0.570679, -0.360822, 0.286551, -0.491713, 0.188102, 0.022839, 0.005553, 0.041281, -0.209897, -0.130214, -0.259927, 0.472399, -0.284048, -0.382466, 0.047199, 0.047199, -0.382466, 0.400658, 0.129254, 0.091119, 0.091119, 0.109913, 0.109913, 0.126153, 0.126153, 0.074802, 0.074802, 0.074802, 0.074802]"
COc1ccc2[nH+]c(C)cc(C)c2c1CC(C)C[NH3+],"[-0.139648, -0.186829, 0.206108, -0.170244, -0.167174, 0.1856, -0.257404, 0.378035, -0.434129, -0.282002, 0.224789, -0.386263, -0.074563, -0.017625, -0.201854, 0.047705, -0.377226, 0.013396, -0.449739, 0.110606, 0.110606, 0.110606, 0.147293, 0.164593, 0.394767, 0.159105, 0.159105, 0.159105, 0.16837, 0.142352, 0.142352, 0.142352, 0.089955, 0.089955, 0.0664, 0.113232, 0.113232, 0.113232, 0.096945, 0.096945, 0.39932, 0.39932, 0.39932]"
CN1C(=O)c2cccc3c(S(N)(=O)=O)cc(N)c1c23,"[-0.218999, -0.073596, 0.483356, -0.653859, -0.09896, -0.051091, -0.100711, -0.103246, 0.054855, -0.164794, 1.287929, -0.809426, -0.6808, -0.6808, -0.158629, 0.24263, -0.668096, 0.003601, -0.039607, 0.125562, 0.125562, 0.125562, 0.124631, 0.119321, 0.1137, 0.414515, 0.414515, 0.145821, 0.360525, 0.360525]"
O=C(N/N=C/c1ccccc1)c1nnn(Nc2ccccc2)c1C,"[-0.638182, 0.528463, -0.25448, -0.196253, 0.030071, 0.048261, -0.128498, -0.095909, -0.089932, -0.095909, -0.128498, -0.086119, -0.235232, -0.19485, 0.189287, -0.331039, 0.198804, -0.200549, -0.077056, -0.132923, -0.077056, -0.200549, 0.187218, -0.387644, 0.332942, 0.125096, 0.105533, 0.111488, 0.108439, 0.111488, 0.105533, 0.340507, 0.126527, 0.111378, 0.106648, 0.111378, 0.126527, 0.148364, 0.148364, 0.148364]"
COC[C@H](O)CN(C)c1nc(C)cc(C)c1C(N)=[NH2+],"[-0.131003, -0.286033, -0.027452, 0.195647, -0.642462, -0.076594, -0.217987, -0.213426, 0.325505, -0.432211, 0.350531, -0.40947, -0.278795, 0.21947, -0.394405, -0.241825, 0.582262, -0.620686, -0.62565, 0.093292, 0.093292, 0.093292, 0.068905, 0.068905, 0.025493, 0.421053, 0.087208, 0.087208, 0.102979, 0.102979, 0.102979, 0.134572, 0.134572, 0.134572, 0.145834, 0.135092, 0.135092, 0.135092, 0.399209, 0.399209, 0.411878, 0.411878]"
[O-]C(=O)C1[NH2+]C2(c3[nH]c4c(cccc4)c3C1)CC[NH+](C(C)C)CC2,"[-0.782793, 0.680119, -0.79314, 0.02254, -0.273665, 0.222793, 0.047974, -0.317809, 0.173061, -0.040204, -0.137974, -0.140148, -0.113519, -0.20131, -0.080626, -0.175106, -0.245541, -0.039702, -0.050821, 0.210094, -0.401122, -0.402395, -0.043677, -0.239196, 0.130118, 0.353617, 0.364784, 0.329975, 0.11129, 0.104009, 0.103642, 0.130846, 0.100267, 0.113146, 0.130527, 0.148186, 0.135803, 0.123832, 0.32856, 0.094665, 0.131178, 0.13384, 0.123492, 0.123015, 0.133577, 0.131888, 0.136623, 0.127188, 0.145789, 0.132313]"
CC(C)(C)C(=O)Cn1nnnc1C(=O)C(C)(C)C,"[-0.380763, 0.162597, -0.380763, -0.380763, 0.45743, -0.501217, -0.213866, 0.158111, -0.146341, -0.12185, -0.262099, 0.130854, 0.37733, -0.408927, 0.178417, -0.381841, -0.381841, -0.381841, 0.119188, 0.119188, 0.119188, 0.119188, 0.119188, 0.119188, 0.119188, 0.119188, 0.119188, 0.170048, 0.170048, 0.118287, 0.118287, 0.118287, 0.118287, 0.118287, 0.118287, 0.118287, 0.118287, 0.118287]"
s1c(C2=C(CC([O-])=O)[C@@H](C([O-])=O)[NH2+]C2)ccc1,"[0.046733, 0.000801, -0.039185, 0.058054, -0.312571, 0.748877, -0.810937, -0.845047, -0.016837, 0.673221, -0.776353, -0.776347, -0.210891, -0.027063, -0.165788, -0.117067, -0.191072, 0.130442, 0.115747, 0.115774, 0.374597, 0.360555, 0.117105, 0.112677, 0.141157, 0.129617, 0.163803]"
Cc1ccc(Br)c(N2CC[NH2+]C(C)C2)c1,"[-0.374062, 0.173982, -0.149696, -0.133861, 0.021879, -0.106688, 0.132933, -0.228894, -0.063532, -0.017583, -0.219221, 0.178927, -0.398543, -0.101691, -0.227421, 0.121101, 0.121101, 0.121101, 0.122989, 0.126837, 0.085743, 0.085743, 0.107885, 0.107885, 0.368704, 0.368704, 0.08242, 0.130004, 0.130004, 0.130004, 0.087523, 0.087523, 0.1282]"
Cc1cc(=O)c(C(=O)CC2(O)C(=O)c3ccccc3C2=O)c(O)o1,"[-0.430215, 0.403802, -0.401488, 0.497647, -0.614327, -0.407383, 0.549754, -0.511253, -0.345166, 0.150093, -0.600624, 0.397483, -0.478906, -0.050082, -0.069724, -0.054149, -0.054149, -0.069724, -0.050082, 0.397483, -0.478906, 0.575008, -0.490348, -0.233156, 0.156253, 0.156253, 0.156253, 0.180454, 0.149615, 0.149615, 0.402098, 0.130142, 0.127514, 0.127514, 0.130142, 0.502563]"
CC(C)C(OCc1ccc2c(c1)OCO2)C(=O)[O-],"[-0.358093, 0.089159, -0.358093, 0.031043, -0.297755, 0.032555, 0.058775, -0.16254, -0.199139, 0.148166, 0.166092, -0.259614, -0.285874, 0.228015, -0.286236, 0.657454, -0.801242, -0.824328, 0.102355, 0.102355, 0.102355, 0.049943, 0.102355, 0.102355, 0.102355, 0.062648, 0.064783, 0.064783, 0.107798, 0.139615, 0.14427, 0.086843, 0.086843]"
O=C(NC1N=c2ccccc2=N1)C1(c2cccs2)CCOCC1,"[-0.631866, 0.561055, -0.447661, 0.388558, -0.485591, 0.240634, -0.163643, -0.041929, -0.041929, -0.163643, 0.240634, -0.485591, 0.016791, -0.017132, -0.17017, -0.124032, -0.194895, 0.049329, -0.22162, 0.077004, -0.357257, 0.077004, -0.22162, 0.347791, 0.109777, 0.136743, 0.129093, 0.129093, 0.136743, 0.131966, 0.131898, 0.162394, 0.111139, 0.111139, 0.064379, 0.064379, 0.064379, 0.064379, 0.111139, 0.111139]"
[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]"
CC(C)(C)[S@@](O)=N[C@H](C(=O)[O-])c1ccccc1,"[-0.390288, 0.211714, -0.390288, -0.390288, 0.567148, -0.642968, -0.607306, 0.004973, 0.704974, -0.860926, -0.782474, 0.067941, -0.145795, -0.104123, -0.114121, -0.104123, -0.145795, 0.123262, 0.123262, 0.123262, 0.123262, 0.123262, 0.123262, 0.123262, 0.123262, 0.123262, 0.439938, 0.04642, 0.106964, 0.104527, 0.103052, 0.104527, 0.106964]"
COc1ccc(-c2cnc(C3CCC[NH2+]C3)o2)cc1,"[-0.128538, -0.243474, 0.268279, -0.229589, -0.095074, -0.016886, 0.154933, -0.102346, -0.498151, 0.38318, -0.097422, -0.149415, -0.149071, -0.003238, -0.180444, -0.009943, -0.205458, -0.095074, -0.229589, 0.106869, 0.106869, 0.106869, 0.136128, 0.119975, 0.150998, 0.119487, 0.089551, 0.089551, 0.095644, 0.095644, 0.105513, 0.105513, 0.365679, 0.365679, 0.105623, 0.105623, 0.119975, 0.136128]"
Cc1ccncc1-n1ccc2c1CC(C)(C)CC2=O,"[-0.380062, 0.150381, -0.190831, 0.108285, -0.414175, 0.046808, 0.052674, -0.012201, -0.090902, -0.198919, -0.1907, 0.167692, -0.260059, 0.256115, -0.393812, -0.393812, -0.318418, 0.510916, -0.644697, 0.135122, 0.135122, 0.135122, 0.143158, 0.097733, 0.114788, 0.144265, 0.140613, 0.111904, 0.111904, 0.11369, 0.11369, 0.11369, 0.11369, 0.11369, 0.11369, 0.121922, 0.121922]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@@H]1n1c2ncnc(NO)c2nc1,"[-0.357484, 0.129168, 0.070482, -0.641905, 0.116665, -0.616127, 0.268029, -0.600707, -0.435365, 0.21209, -0.132639, 0.285888, -0.498447, 0.285569, -0.518915, 0.333298, -0.202536, -0.472901, -0.01253, -0.455952, 0.170401, 0.066598, 0.066349, 0.066349, 0.449691, 0.077061, 0.417668, 0.448123, 0.136565, 0.136565, 0.136565, 0.080722, 0.095308, 0.336781, 0.429898, 0.129673]"
COC(=O)C(C)N1C(=O)C(C)(C)Sc2ccc(N)cc21,"[-0.132813, -0.231022, 0.593784, -0.617719, 0.032408, -0.371917, -0.195048, 0.475181, -0.563281, 0.119903, -0.37696, -0.37696, -0.144913, -0.069913, -0.099653, -0.248497, 0.328101, -0.705998, -0.323827, 0.160316, 0.115231, 0.115231, 0.115231, 0.138974, 0.123676, 0.123676, 0.123676, 0.128242, 0.128242, 0.128242, 0.128242, 0.128242, 0.128242, 0.118696, 0.130042, 0.362499, 0.362499, 0.149946]"
Cc1nn(-c2ccccc2)nc1C(=O)c1c(C)[nH]n(C)c1=O,"[-0.385696, 0.225, -0.368875, 0.274721, 0.127155, -0.16029, -0.077543, -0.102338, -0.076942, -0.161564, -0.330072, -0.02094, 0.480587, -0.587439, -0.372292, 0.359785, -0.414307, -0.239012, -0.037709, -0.245728, 0.468989, -0.613447, 0.140897, 0.140897, 0.140897, 0.119469, 0.119238, 0.112231, 0.119238, 0.119469, 0.156004, 0.156004, 0.156004, 0.397541, 0.12669, 0.12669, 0.12669]"
C[NH+](Cc1cncnc1)C1CN(C(=O)c2ccco2)C2CCCOC12,"[-0.253658, 0.013155, -0.093362, -0.007667, 0.113983, -0.421188, 0.279008, -0.421282, 0.114163, 0.029042, -0.077753, -0.150074, 0.477931, -0.668556, 0.059131, -0.17952, -0.195236, 0.047449, -0.139726, 0.063238, -0.183475, -0.159655, 0.064462, -0.332373, 0.099406, 0.156092, 0.156092, 0.156092, 0.319545, 0.138585, 0.138585, 0.131585, 0.103326, 0.131585, 0.145916, 0.112327, 0.112327, 0.166204, 0.157158, 0.138716, 0.075902, 0.086375, 0.086375, 0.095121, 0.095121, 0.065439, 0.065439, 0.088648]"
O=C(Nc1cccc(Cl)c1)N1CCn2c(cccc2=O)C1,"[-0.669519, 0.647687, -0.44495, 0.275377, -0.214069, -0.058709, -0.193866, 0.171434, -0.148488, -0.272841, -0.22538, -0.043705, -0.042115, -0.100889, 0.218809, -0.265965, 0.016755, -0.300816, 0.516382, -0.726116, -0.09774, 0.346394, 0.137348, 0.118502, 0.130195, 0.14151, 0.09943, 0.09943, 0.107105, 0.107105, 0.147654, 0.123103, 0.147379, 0.126785, 0.126785]"
NC(=[NH2+])Nc1nc([C@@H]2COc3ccccc3O2)cs1,"[-0.68912, 0.701312, -0.674173, -0.422513, 0.326443, -0.481375, 0.17769, 0.11572, -0.011929, -0.261503, 0.140715, -0.202545, -0.111136, -0.110505, -0.199985, 0.146496, -0.270738, -0.272805, 0.079532, 0.397624, 0.397624, 0.419139, 0.419139, 0.402654, 0.086435, 0.104312, 0.104312, 0.138777, 0.107879, 0.107879, 0.13888, 0.195764]"
COC(=O)C(C)(C)C(C)(C)[NH2+]Cc1cccc2c1OCCCO2,"[-0.132652, -0.225351, 0.584481, -0.580444, 0.020884, -0.390323, -0.390323, 0.301935, -0.43515, -0.43515, -0.257359, -0.02936, -0.005984, -0.170645, -0.082382, -0.209465, 0.175044, 0.078609, -0.263119, 0.063012, -0.210809, 0.074373, -0.271724, 0.115682, 0.115682, 0.115682, 0.131406, 0.131406, 0.131406, 0.131406, 0.131406, 0.131406, 0.142124, 0.142124, 0.142124, 0.142124, 0.142124, 0.142124, 0.316926, 0.316926, 0.133069, 0.133069, 0.121038, 0.114815, 0.138365, 0.078301, 0.078301, 0.107709, 0.107709, 0.078726, 0.078726]"
[NH3+]C(c1cc(C(=O)[O-])n[nH]1)c1c(F)cccc1F,"[-0.461739, 0.138424, 0.118449, -0.297242, 0.042111, 0.68401, -0.825562, -0.800569, -0.359423, -0.101516, -0.219695, 0.281243, -0.144855, -0.251484, -0.017292, -0.251484, 0.281243, -0.144855, 0.402871, 0.402871, 0.402871, 0.150705, 0.172028, 0.355774, 0.156492, 0.130135, 0.156492]"
CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(N)=O,"[-0.3474, -0.058391, -0.090736, 0.320887, -0.458986, 0.25157, -0.173212, -0.049408, -0.108043, -0.073725, -0.144427, 0.531851, -0.611427, -0.183494, 0.041122, -0.141655, -0.104126, -0.048904, -0.220824, 0.232534, -0.13975, 0.636105, -0.671322, -0.711624, 0.125668, 0.125668, 0.125668, 0.11678, 0.133196, 0.119797, 0.120329, 0.117817, 0.150268, 0.120999, 0.12254, 0.159907, 0.392375, 0.392375]"
COC(OC)c1cnc(Br)c(NC(=O)C(C)(C)C)c1,"[-0.128222, -0.329179, 0.312525, -0.329179, -0.128222, -0.031048, 0.079889, -0.391428, 0.17991, -0.105541, 0.172034, -0.426122, 0.543869, -0.636019, 0.153625, -0.378805, -0.378805, -0.378805, -0.136967, 0.09961, 0.09961, 0.09961, 0.061139, 0.09961, 0.09961, 0.09961, 0.111347, 0.352547, 0.116753, 0.116753, 0.116753, 0.116753, 0.116753, 0.116753, 0.116753, 0.116753, 0.116753, 0.163029]"
COC(=O)C(C)n1c(C(C)=O)nc2c1CCC([NH3+])C2,"[-0.130548, -0.231872, 0.597353, -0.612675, 0.020597, -0.375434, -0.034946, 0.111489, 0.481212, -0.456958, -0.519419, -0.494094, 0.143794, 0.081903, -0.174569, -0.188444, 0.202504, -0.490775, -0.241626, 0.116099, 0.116099, 0.116099, 0.144353, 0.127584, 0.127584, 0.127584, 0.153206, 0.153206, 0.153206, 0.115137, 0.115137, 0.103938, 0.103938, 0.083174, 0.405824, 0.405824, 0.405824, 0.119345, 0.119345]"
CCOC(=O)C(CC(C)C)=C(NC)C(F)(F)F,"[-0.364636, 0.122257, -0.274634, 0.581084, -0.613649, -0.118035, -0.181967, 0.130208, -0.366725, -0.366725, 0.001541, -0.362076, -0.163428, 0.733011, -0.247242, -0.247242, -0.247242, 0.119111, 0.119111, 0.119111, 0.073956, 0.073956, 0.094487, 0.094487, 0.044884, 0.106222, 0.106222, 0.106222, 0.106222, 0.106222, 0.106222, 0.321202, 0.095954, 0.095954, 0.095954]"
CCOC(=O)C1CSc2[nH]c(=O)sc2C1c1cccs1,"[-0.363498, 0.125578, -0.284819, 0.619848, -0.601002, -0.141863, -0.154773, -0.051295, 0.114323, -0.359706, 0.524284, -0.626602, -0.050213, -0.113662, -0.005735, -0.011077, -0.1704, -0.112156, -0.190007, 0.049701, 0.119391, 0.119391, 0.119391, 0.072242, 0.072242, 0.104926, 0.136114, 0.136114, 0.395954, 0.099896, 0.138821, 0.126615, 0.161979]"
NC(=O)C1(NC(=O)c2ncn(-c3ccccc3)n2)CC1,"[-0.699496, 0.586268, -0.681361, 0.156409, -0.391781, 0.518664, -0.621461, 0.18273, -0.445908, 0.121988, 0.143983, 0.141401, -0.175019, -0.074108, -0.10296, -0.074108, -0.175019, -0.349262, -0.257126, -0.257126, 0.39978, 0.39978, 0.303054, 0.176821, 0.134765, 0.118157, 0.111141, 0.118157, 0.134765, 0.139218, 0.139218, 0.139218, 0.139218]"
Clc1c(C)c(OCC(=O)N[C@]2(C#N)CSCC2)ccc1,"[-0.13623, 0.104212, -0.002412, -0.351617, 0.213791, -0.229542, -0.088614, 0.589828, -0.608719, -0.464423, 0.281067, 0.28715, -0.460623, -0.228809, -0.158632, -0.12383, -0.204867, -0.251327, -0.058574, -0.202712, 0.119456, 0.119456, 0.119456, 0.129348, 0.129348, 0.364047, 0.136169, 0.136169, 0.109533, 0.109533, 0.121128, 0.121128, 0.133728, 0.118441, 0.127942]"
O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1[O-],"[-0.694126, 1.131728, -0.694126, -0.103192, -0.083349, -0.087149, -0.05832, -0.087149, -0.083349, -0.362561, 0.192901, -0.52097, 0.436508, -0.011437, -0.113703, -0.09491, -0.089643, -0.09491, -0.113703, -0.610784, 0.589707, -0.722932, 0.128311, 0.125086, 0.115666, 0.125086, 0.128311, 0.106481, 0.10527, 0.112741, 0.110504, 0.112741, 0.10527]"
COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@H]1[C@H]1CC=CCC1,"[-0.128675, -0.242735, 0.603361, -0.650642, -0.263453, 0.319853, -0.398483, -0.575646, 0.379339, -0.418138, -0.306232, 0.49655, -0.47938, -0.204535, -0.157391, 0.007395, 0.004595, -0.146356, -0.131852, -0.13728, -0.11087, -0.151467, 0.108953, 0.108953, 0.108953, 0.123858, 0.123858, 0.123858, 0.130285, 0.130285, 0.130285, 0.457774, 0.127083, 0.127083, 0.127083, 0.062383, 0.060322, 0.081714, 0.081714, 0.091138, 0.088936, 0.078355, 0.078355, 0.070409, 0.070409]"
Cc1cnc2c(c1)nc(-c1cccnc1)n2C(C)(C)C(=O)[O-],"[-0.374459, 0.109617, 0.028934, -0.411233, 0.241963, 0.131985, -0.172851, -0.576868, 0.308255, -0.029968, -0.055011, -0.13179, 0.11191, -0.406541, 0.078737, -0.148697, 0.202156, -0.394116, -0.394116, 0.64984, -0.791824, -0.804003, 0.122631, 0.122631, 0.122631, 0.095065, 0.139658, 0.13452, 0.136811, 0.097095, 0.106416, 0.125104, 0.125104, 0.125104, 0.125104, 0.125104, 0.125104]"
COC(=O)C1=C(C(=O)OC)C2C=CC1C1(C)N=C(OC)C21C,"[-0.131485, -0.24067, 0.60662, -0.583776, -0.066976, -0.099486, 0.598945, -0.594132, -0.226036, -0.131485, -0.009847, -0.147227, -0.12093, -0.048554, 0.258256, -0.397702, -0.654752, 0.398783, -0.176733, -0.134139, 0.003668, -0.364038, 0.117075, 0.117075, 0.117075, 0.117075, 0.117075, 0.117075, 0.099305, 0.128131, 0.124374, 0.107579, 0.12776, 0.12776, 0.12776, 0.117067, 0.117067, 0.117067, 0.121792, 0.121792, 0.121792]"
[O-]C(=O)c1ccc([C@@](O)(Cc2occ(C)c2)C)cc1,"[-0.832618, 0.694661, -0.832589, -0.081086, -0.091227, -0.139656, 0.018809, 0.37718, -0.63894, -0.289934, 0.247209, -0.208483, -0.08923, 0.085886, -0.349307, -0.327083, -0.439611, -0.140735, -0.093724, 0.106005, 0.107636, 0.433385, 0.116224, 0.122333, 0.130324, 0.116988, 0.118479, 0.11931, 0.159089, 0.117149, 0.129501, 0.132897, 0.114132, 0.107025]"
S(c1oc2c(n1)cccc2)c1c(N)c(=O)[nH]cc1C,"[0.000358, 0.350253, -0.206105, 0.179408, 0.149706, -0.538621, -0.160931, -0.114994, -0.090733, -0.192216, -0.127382, 0.147772, -0.589055, 0.484102, -0.718417, -0.291294, -0.065842, 0.058951, -0.36873, 0.135893, 0.115461, 0.111737, 0.14576, 0.356747, 0.356747, 0.381431, 0.128299, 0.120565, 0.120565, 0.120565]"
O=C1c2cc(Br)ccc2CCC12CC2,"[-0.565828, 0.438856, -0.078104, -0.133358, 0.103271, -0.138189, -0.105972, -0.131201, 0.114922, -0.175809, -0.164854, 0.037636, -0.240556, -0.230214, 0.125303, 0.136328, 0.125839, 0.100539, 0.098815, 0.098683, 0.085413, 0.130555, 0.114061, 0.130191, 0.123672]"
S1C2=N/C(=C\c3occc3)C(=O)N2C(/N=C/OCC)=C1C#N,"[0.101663, 0.293942, -0.499988, 0.081673, -0.153478, 0.216478, -0.176567, 0.051344, -0.198458, -0.203997, 0.49765, -0.501318, -0.222124, 0.376926, -0.499564, 0.352586, -0.201994, 0.104361, -0.367018, -0.200044, 0.344437, -0.503815, 0.162488, 0.145918, 0.156906, 0.167632, 0.131076, 0.089955, 0.089955, 0.121124, 0.121124, 0.121124]"
Brc1c(/C=C/N(C(=O)C)C)cccc1,"[-0.139883, 0.063576, 0.075377, -0.226844, -0.007109, -0.087046, 0.605215, -0.676361, -0.490506, -0.209101, -0.132322, -0.100375, -0.086563, -0.14661, 0.119055, 0.118319, 0.163592, 0.163592, 0.163592, 0.118063, 0.118063, 0.118063, 0.118669, 0.113029, 0.116077, 0.128438]"
COc1ncccc1-c1c(N2CCCC2)cn[nH]c1=O,"[-0.121629, -0.235797, 0.36882, -0.479421, 0.113484, -0.177578, -0.063682, -0.055452, -0.215377, 0.165318, -0.072104, -0.019905, -0.134537, -0.134537, -0.019905, -0.065943, -0.203659, -0.21355, 0.494214, -0.73003, 0.105449, 0.105449, 0.105449, 0.093626, 0.124808, 0.131711, 0.076126, 0.076126, 0.084535, 0.084535, 0.084535, 0.084535, 0.076126, 0.076126, 0.117294, 0.374839]"
S=c1nc2n(n1C(=O)c1occc1)cccc2C,"[-0.677412, 0.375426, -0.541927, 0.27257, 0.121612, -0.112764, 0.472763, -0.483518, 0.032406, -0.137559, 0.106051, -0.189474, -0.122567, -0.003149, -0.135747, -0.090992, 0.080885, -0.363901, 0.153375, 0.167583, 0.184287, 0.178041, 0.15611, 0.152515, 0.137183, 0.134263, 0.133943]"
OC(c1ccccc1)C(c1ccccn1)n1nnc2ccccc12,"[-0.608, 0.174312, 0.009812, -0.139583, -0.086207, -0.101734, -0.086207, -0.139583, -0.044503, 0.21501, -0.177851, -0.02017, -0.146015, 0.107511, -0.431139, 0.065938, -0.109134, -0.358575, 0.125654, -0.1406, -0.104329, -0.075688, -0.156203, 0.07725, 0.430666, 0.07205, 0.119645, 0.106676, 0.105984, 0.106676, 0.119645, 0.119656, 0.120826, 0.125363, 0.12903, 0.092572, 0.133149, 0.115627, 0.115022, 0.137447]"
CC(C)(CC(=O)[O-])Cc1nc2cc(Br)cnc2[nH]1,"[-0.385483, 0.270041, -0.385483, -0.336408, 0.754904, -0.887516, -0.79958, -0.295244, 0.426952, -0.575199, 0.132884, -0.158171, 0.050287, -0.12841, 0.044591, -0.432448, 0.30298, -0.369497, 0.108476, 0.108476, 0.108476, 0.108476, 0.108476, 0.108476, 0.111656, 0.111656, 0.120475, 0.120475, 0.162183, 0.108865, 0.384633]"
O=S(=O)(NCc1ccccc1)NCC1([NH+]2CCCC2)CCCC1,"[-0.637671, 1.316179, -0.637671, -0.542612, 0.005922, 0.078104, -0.149144, -0.096353, -0.104428, -0.096353, -0.149144, -0.542741, -0.062541, 0.21701, -0.076971, -0.02767, -0.132514, -0.132514, -0.02767, -0.219764, -0.118394, -0.118394, -0.219764, 0.350611, 0.075265, 0.075265, 0.116557, 0.108599, 0.108208, 0.108599, 0.116557, 0.340932, 0.092778, 0.092778, 0.340338, 0.11375, 0.11375, 0.088875, 0.088875, 0.088875, 0.088875, 0.11375, 0.11375, 0.108852, 0.108852, 0.075676, 0.075676, 0.075676, 0.075676, 0.108852, 0.108852]"
Cc1ccc(-c2noc(C(C#N)C(=O)c3ccccc3)n2)cc1,"[-0.38308, 0.182436, -0.159981, -0.099382, -0.004995, 0.323727, -0.303555, -0.087047, 0.420822, -0.23404, 0.348317, -0.461295, 0.458334, -0.4648, -0.061354, -0.083913, -0.0958, -0.049912, -0.0958, -0.083913, -0.485313, -0.099382, -0.159981, 0.124502, 0.124502, 0.124502, 0.122112, 0.111035, 0.231013, 0.122987, 0.121776, 0.119564, 0.121776, 0.122987, 0.111035, 0.122112]"
CCc1c(N)cnn1-c1ccc(C(F)(F)F)cc1,"[-0.323355, -0.119293, 0.013946, 0.134154, -0.704516, -0.099611, -0.419207, 0.095043, 0.166278, -0.159017, -0.071008, -0.148021, 0.753005, -0.255823, -0.255823, -0.255823, -0.071008, -0.159017, 0.10709, 0.10709, 0.10709, 0.094188, 0.094188, 0.344864, 0.344864, 0.145896, 0.132317, 0.134595, 0.134595, 0.132317]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cn1ncnc1,"[1.293542, -0.974353, -0.994718, -0.997537, -0.143716, 1.313356, -1.005745, -0.97985, -0.974716, -0.551542, -0.061247, 0.235182, -0.404018, 0.04703, -0.571945, 0.179964, 0.339219, 0.044927, 0.074265, 0.010849, 0.121051]"
CCC(C)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1OC,"[-0.318484, -0.089653, -0.088425, -0.347673, 1.109048, -0.667167, -0.667167, -0.193158, -0.124211, 0.147983, -0.127199, -0.119801, -0.12685, 0.714472, -0.809766, -0.792628, 0.238016, -0.231886, -0.128756, 0.109253, 0.109253, 0.109253, 0.080488, 0.080488, 0.132144, 0.124181, 0.124181, 0.124181, 0.148187, 0.151246, 0.110149, 0.110149, 0.110149]"
O=C([O-])C1COc2cccc(Br)c2C1,"[-0.817732, 0.719413, -0.834105, -0.154951, 0.057368, -0.285762, 0.232819, -0.228351, -0.060826, -0.189067, 0.08051, -0.130811, -0.056442, -0.158763, 0.106556, 0.077878, 0.077878, 0.133983, 0.118145, 0.125307, 0.093477, 0.093477]"
CCCn1c(SC(C)C(=O)NC(C)c2ccccc2)n[nH]c1=O,"[-0.322684, -0.103709, -0.010885, -0.179111, 0.192768, -0.06327, -0.062922, -0.342685, 0.55776, -0.654614, -0.433006, 0.183782, -0.386611, 0.045935, -0.147235, -0.096612, -0.107634, -0.096612, -0.147235, -0.273122, -0.25404, 0.608828, -0.699656, 0.106195, 0.106195, 0.106195, 0.078169, 0.078169, 0.092328, 0.092328, 0.139864, 0.122765, 0.122765, 0.122765, 0.274736, 0.063706, 0.120441, 0.120441, 0.120441, 0.111247, 0.106319, 0.104113, 0.106319, 0.111247, 0.385822]"
CCc1c(C)nc(NC(C)c2cccnc2)nc1OCC(=O)[O-],"[-0.325195, -0.075665, -0.194608, 0.331841, -0.400764, -0.572654, 0.56298, -0.46072, 0.181448, -0.394661, 0.006301, -0.078832, -0.137613, 0.099892, -0.430916, 0.057602, -0.613105, 0.432209, -0.22249, -0.082301, 0.719964, -0.820757, -0.823393, 0.102299, 0.102299, 0.102299, 0.075792, 0.075792, 0.132793, 0.132793, 0.132793, 0.328319, 0.051439, 0.120283, 0.120283, 0.120283, 0.138128, 0.128361, 0.091116, 0.097865, 0.094248, 0.094248]"
COc1ccc(Br)c(CC(O)C[NH3+])c1F,"[-0.125961, -0.222349, 0.147108, -0.201371, -0.135222, 0.048653, -0.127482, -0.026257, -0.234015, 0.238419, -0.610114, -0.02652, -0.437907, 0.133467, -0.128524, 0.109741, 0.109741, 0.109741, 0.146748, 0.131268, 0.105916, 0.105916, 0.050698, 0.425178, 0.111086, 0.111086, 0.396986, 0.396986, 0.396986]"
Fc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)CCON)[C@@H](O)C2)c1,"[-0.117184, 0.057305, 0.520366, -0.621789, -0.451947, 0.665338, -0.662946, -0.179871, 0.298052, -0.362524, 0.113179, -0.004472, -0.292221, 0.676756, -0.601947, -0.332368, 0.064465, -0.207835, -0.573611, 0.224927, -0.645946, -0.287779, -0.033246, 0.413764, 0.0779, 0.077935, 0.090824, 0.090824, 0.146294, 0.146294, 0.059427, 0.059427, 0.319593, 0.319593, 0.063982, 0.445374, 0.13481, 0.13481, 0.174445]"
s1c2c(cc1)C(CC[NH2+]CCc1ccccc1)CCC2,"[0.008238, -0.014347, -0.003977, -0.179945, -0.200389, 0.017934, -0.196184, 0.003473, -0.183976, 0.001838, -0.205893, 0.10599, -0.164376, -0.09536, -0.112692, -0.097116, -0.158901, -0.161157, -0.11401, -0.145344, 0.131479, 0.156445, 0.060913, 0.097122, 0.093399, 0.099911, 0.096341, 0.361857, 0.355993, 0.107636, 0.096618, 0.103633, 0.105286, 0.11213, 0.106869, 0.106835, 0.105273, 0.113216, 0.077153, 0.079952, 0.077504, 0.074671, 0.085281, 0.090679]"
CCOC(=O)C1(c2ccccc2)CCCN=C1OCC,"[-0.359813, 0.122962, -0.254667, 0.604739, -0.618029, -0.117619, 0.066696, -0.137723, -0.099786, -0.104749, -0.099786, -0.137723, -0.147646, -0.152231, 0.039542, -0.53254, 0.401887, -0.257467, 0.125288, -0.358754, 0.118475, 0.118475, 0.118475, 0.072286, 0.072286, 0.107966, 0.106537, 0.104805, 0.106537, 0.107966, 0.096663, 0.096663, 0.087501, 0.087501, 0.072176, 0.072176, 0.059355, 0.059355, 0.117408, 0.117408, 0.117408]"
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]"
CSc1cc(Br)sc1C(C)=O,"[-0.350947, -0.072007, 0.040689, -0.200167, 0.011892, -0.040229, 0.121742, -0.153681, 0.577534, -0.488743, -0.53333, 0.14392, 0.14392, 0.14392, 0.166118, 0.163123, 0.163123, 0.163123]"
C[NH+]1CCCC1CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12,"[-0.252589, 0.012384, -0.035837, -0.136019, -0.170982, 0.102003, -0.03097, -0.388758, 0.541405, -0.663233, -0.029419, -0.395454, 0.022066, 1.179471, -0.549358, -0.653006, -0.653006, 0.065982, 0.001807, -0.134353, -0.047362, -0.157686, 0.116899, 0.143529, 0.143529, 0.143529, 0.335885, 0.114005, 0.114005, 0.090942, 0.090942, 0.09155, 0.09155, 0.104158, 0.103484, 0.103484, 0.354966, 0.219544, 0.219544, 0.219544, 0.139908, 0.149173, 0.130147, 0.152603]"
C=C[C@]12O[C@H]3[C@@H](O)[C@@H]4C[C@H]3[C@H]1[C@@H]4C(=O)N2c1ccc(C)cc1C,"[-0.267645, -0.145906, 0.360099, -0.372213, 0.109527, 0.157924, -0.586989, -0.060113, -0.193733, -0.042713, -0.122391, -0.155062, 0.530212, -0.635581, -0.277021, 0.103414, -0.166349, -0.159072, 0.166506, -0.376072, -0.221204, 0.100795, -0.363095, 0.14275, 0.14275, 0.126695, 0.079196, 0.072303, 0.344816, 0.089913, 0.101644, 0.101644, 0.090337, 0.116384, 0.128085, 0.11963, 0.119774, 0.120462, 0.120462, 0.120462, 0.118436, 0.120313, 0.120313, 0.120313]"
CSc1ncc2c(n1)OC1C[NH2+]CC1NC2=O,"[-0.355723, -0.004144, 0.381323, -0.416978, 0.192617, -0.258538, 0.464672, -0.521849, -0.2885, 0.122877, -0.063093, -0.186768, -0.06111, 0.089091, -0.425492, 0.579748, -0.692458, 0.151418, 0.151418, 0.151418, 0.122527, 0.108685, 0.13389, 0.13389, 0.38135, 0.38135, 0.131269, 0.131269, 0.090557, 0.375285]"
CCCC(C#N)CCC(=O)Nc1ccccc1C#N,"[-0.327071, -0.07231, -0.154285, -0.015998, 0.357299, -0.558352, -0.127935, -0.287486, 0.633564, -0.672987, -0.456263, 0.212033, -0.180291, -0.045664, -0.098142, -0.087248, -0.045629, 0.332423, -0.507524, 0.102034, 0.10076, 0.100649, 0.069833, 0.070149, 0.085234, 0.089313, 0.127509, 0.090008, 0.094433, 0.119392, 0.136949, 0.370702, 0.154356, 0.125874, 0.128104, 0.136567]"
CNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,"[-0.167938, -0.232589, 0.263745, -0.292967, 0.312394, -0.574207, 0.226947, -0.173203, -0.075043, -0.10948, -0.121185, -0.083878, -0.268213, 0.253944, -0.387796, -0.387796, -0.315286, 0.480548, -0.615732, 0.11115, 0.11115, 0.11115, 0.331669, 0.115376, 0.114119, 0.113275, 0.132344, 0.107824, 0.107824, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.113019, 0.116871, 0.116871]"
O=C1C=C(O)c2ccc3c4c(ccc1c24)C(=O)CC3=O,"[-0.61653, 0.46153, -0.390846, 0.364739, -0.492888, -0.032796, -0.093433, -0.04658, -0.075749, 0.045336, -0.065538, -0.060783, -0.057872, -0.040796, 0.016482, 0.513297, -0.553284, -0.413628, 0.517033, -0.555252, 0.168576, 0.457305, 0.158523, 0.13063, 0.130077, 0.130901, 0.200766, 0.200778]"
N=c1sc(C(=O)c2cccs2)nn1-c1ccccc1,"[-0.698106, 0.347884, -0.017043, 0.033363, 0.440868, -0.499358, -0.147271, -0.071388, -0.112888, -0.132412, 0.11518, -0.231804, 0.036355, 0.165837, -0.185569, -0.080838, -0.118782, -0.080838, -0.185569, 0.387965, 0.149198, 0.146291, 0.185243, 0.110353, 0.112989, 0.106999, 0.112989, 0.110353]"
SC[C@H](C(=O)N1[C@H](C([O-])=O)C[C@H](N=[N+]=[N-])C1)C,"[-0.29092, -0.120472, -0.054331, 0.506785, -0.66232, -0.174095, 0.002505, 0.676135, -0.839445, -0.783741, -0.216059, 0.158376, -0.337295, 0.407065, -0.26308, -0.076466, -0.342577, 0.176563, 0.122636, 0.114558, 0.083945, 0.080788, 0.114614, 0.108283, 0.08011, 0.102148, 0.085526, 0.110627, 0.115222, 0.114917]"
CCCc1nnnn1Cc1occc1C(=O)OC,"[-0.329004, -0.064904, -0.216355, 0.296297, -0.387166, -0.129396, -0.165966, 0.093432, -0.129641, 0.216959, -0.138794, 0.041131, -0.213886, -0.196299, 0.621718, -0.601671, -0.235582, -0.132758, 0.103461, 0.103461, 0.103461, 0.0796, 0.0796, 0.121547, 0.121547, 0.151284, 0.151284, 0.146958, 0.168758, 0.113643, 0.113643, 0.113643]"
P([O-])([O-])(=O)COC1(C#C)C=CC(n2c3ncnc(N)c3nc2)C1,"[1.285612, -1.043834, -1.043834, -0.963069, -0.218168, -0.281342, 0.332231, -0.071806, -0.311013, -0.177239, -0.152051, 0.148771, -0.100926, 0.270746, -0.502608, 0.271051, -0.538254, 0.441286, -0.628812, -0.057079, -0.429702, 0.143828, -0.256688, 0.07598, 0.07598, 0.236797, 0.135304, 0.132901, 0.079877, 0.080604, 0.357255, 0.357255, 0.122614, 0.114167, 0.114167]"
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(O)O,"[-0.201339, -0.118503, 0.656698, -0.696591, -0.479035, 0.55042, -0.660078, -0.191149, 0.279778, -0.55159, 0.39164, -0.193552, -0.017541, -0.146797, -0.117682, -0.146797, -0.017541, -0.049986, -0.008254, -0.262683, 0.497846, -0.682184, -0.682184, 0.125931, 0.125931, 0.125931, 0.396662, 0.075778, 0.075778, 0.077145, 0.077145, 0.072535, 0.072535, 0.077145, 0.077145, 0.075778, 0.075778, 0.0878, 0.0878, 0.104043, 0.104043, 0.024618, 0.453792, 0.453792]"
o1nc(-c2ccccc2)cc1C1=CCC[C@H]2[NH2+][C@@H]1CC2,"[-0.064606, -0.346205, 0.197756, 0.034966, -0.120417, -0.092573, -0.092061, -0.092961, -0.12809, -0.335982, 0.214178, -0.076999, -0.080847, -0.136745, -0.179431, 0.175114, -0.262142, 0.134959, -0.174595, -0.183088, 0.107488, 0.113974, 0.111099, 0.112853, 0.123248, 0.192858, 0.123487, 0.102802, 0.111547, 0.097462, 0.090193, 0.081859, 0.382913, 0.355361, 0.10526, 0.097022, 0.101499, 0.105554, 0.093291]"
[NH3+]CC1CCCN1C1=NS(=O)(=O)c2ccccc21,"[-0.428223, -0.019868, 0.102015, -0.189134, -0.133609, -0.028231, -0.08, 0.351367, -0.654784, 1.219986, -0.647231, -0.655183, -0.132879, -0.064037, -0.066352, -0.068132, -0.090476, -0.013386, 0.395401, 0.392352, 0.40254, 0.115905, 0.104878, 0.082745, 0.094051, 0.109261, 0.097261, 0.084853, 0.091493, 0.095417, 0.143714, 0.129403, 0.129247, 0.129637]"
O=S(=O)(Cc1ccccc1Cl)n1nnc2ccccc12,"[-0.556846, 1.176836, -0.538843, -0.376544, 0.059812, -0.124923, -0.099586, -0.066577, -0.1588, 0.103665, -0.111553, -0.123888, -0.093919, -0.284424, 0.118078, -0.133593, -0.099245, -0.069188, -0.169489, 0.113532, 0.199086, 0.199086, 0.135818, 0.11743, 0.122629, 0.136687, 0.138971, 0.120353, 0.122478, 0.142956]"
C=CCn1cnc2c(Sc3cncn3C)ncnc12,"[-0.328725, -0.065509, -0.027784, -0.04987, 0.163007, -0.447769, 0.038913, 0.204426, -0.077289, 0.013388, -0.031026, -0.5245, 0.102915, 0.065511, -0.239067, -0.460782, 0.27772, -0.455223, 0.276748, 0.143273, 0.143273, 0.107249, 0.112254, 0.112254, 0.167786, 0.132402, 0.155172, 0.129541, 0.129541, 0.129541, 0.10263]"
CCc1sc(NC(=O)c2[nH]nc3c2CCC3)nc1C(=O)OC,"[-0.328315, -0.102756, 0.029335, 0.04951, 0.34652, -0.39682, 0.545419, -0.571092, -0.044776, -0.108963, -0.384052, 0.16164, -0.041047, -0.140299, -0.103979, -0.173169, -0.480048, -0.014763, 0.587848, -0.62421, -0.223949, -0.130532, 0.110293, 0.110293, 0.110293, 0.103052, 0.103052, 0.383203, 0.360384, 0.088858, 0.088858, 0.077336, 0.077336, 0.095819, 0.095819, 0.114635, 0.114635, 0.114635]"
N#Cc1c(Br)cnc(N)c1Br,"[-0.445471, 0.3046, 0.016072, -0.00234, -0.082597, 0.077021, -0.4228, 0.42008, -0.640312, -0.070966, -0.034672, 0.124127, 0.378628, 0.378628]"
CC(=O)Oc1ccccc1C1=NCCCN1C(C)=O,"[-0.511615, 0.732099, -0.601349, -0.305185, 0.231842, -0.204333, -0.076878, -0.108931, -0.113515, -0.083122, 0.359479, -0.518381, 0.033471, -0.176141, -0.014057, -0.212691, 0.620421, -0.492772, -0.601469, 0.171599, 0.171599, 0.171599, 0.143537, 0.115173, 0.113803, 0.124157, 0.080337, 0.080337, 0.096907, 0.096907, 0.093519, 0.093519, 0.163379, 0.163379, 0.163379]"
CC1Cc2cccc3c4oc(O)cc(=O)c4c(=O)n1c23,"[-0.392612, 0.201413, -0.219466, 0.044519, -0.113097, -0.113357, -0.109268, -0.089602, 0.283999, -0.191849, 0.547256, -0.508883, -0.505655, 0.521826, -0.646298, -0.306115, 0.542582, -0.648728, -0.175341, 0.132258, 0.123175, 0.123175, 0.123175, 0.066932, 0.117089, 0.117089, 0.127808, 0.118333, 0.125505, 0.495142, 0.208995]"
CC(C)n1c(=O)nc2cc(C(C)(C)C)on2c1=O,"[-0.39641, 0.248538, -0.39641, -0.30161, 0.692456, -0.650244, -0.627881, 0.425095, -0.358736, 0.265125, 0.204714, -0.384683, -0.384683, -0.384683, -0.083627, -0.079414, 0.616984, -0.553557, 0.122795, 0.122795, 0.122795, 0.071938, 0.122795, 0.122795, 0.122795, 0.23071, 0.12329, 0.12329, 0.12329, 0.12329, 0.12329, 0.12329, 0.12329, 0.12329, 0.12329]"
Oc1nc(Br)sc1Cc1ccccn1,"[-0.530991, 0.409271, -0.479459, 0.167449, -0.033379, 0.066147, -0.134531, -0.195718, 0.279224, -0.202545, -0.022428, -0.158758, 0.107345, -0.46053, 0.479237, 0.118148, 0.118148, 0.134554, 0.120178, 0.128622, 0.090017]"
CCOC(=O)Nc1cc(F)cc(C(F)(F)F)c1F,"[-0.366118, 0.128277, -0.327638, 0.746622, -0.640499, -0.439517, 0.190183, -0.297447, 0.315073, -0.155134, -0.235143, -0.208489, 0.786533, -0.252223, -0.252223, -0.252223, 0.174608, -0.123914, 0.119634, 0.119634, 0.119634, 0.070891, 0.070891, 0.369656, 0.164558, 0.174372]"
Clc1c(Cl)ccc([C@@]23[C@@](c4scc(C)n4)(C[NH2+]CC2)C3)c1,"[-0.113117, 0.095462, 0.085531, -0.115953, -0.137761, -0.133769, 0.064626, 0.0765, 0.017293, 0.160506, 0.075646, -0.297482, 0.287717, -0.390376, -0.464905, -0.040734, -0.17363, -0.000682, -0.194828, -0.304731, -0.182832, 0.145491, 0.123575, 0.188798, 0.12923, 0.134362, 0.130149, 0.122226, 0.119057, 0.354659, 0.371628, 0.110822, 0.106663, 0.100034, 0.114028, 0.14225, 0.150808, 0.143739]"
S=C(Nc1c(C(C)(C)C)cccc1CC)N/C=C(/C#N)C(=O)N,"[-0.614384, 0.441903, -0.348169, 0.110588, -0.010262, 0.244002, -0.383668, -0.37843, -0.382219, -0.145423, -0.087656, -0.161254, 0.035637, -0.107027, -0.320248, -0.295153, 0.152134, -0.220836, 0.338976, -0.531681, 0.617446, -0.655516, -0.680903, 0.345889, 0.108295, 0.112093, 0.110791, 0.107958, 0.112779, 0.100923, 0.102737, 0.117897, 0.109624, 0.107734, 0.107165, 0.112117, 0.075166, 0.087642, 0.102625, 0.103441, 0.107273, 0.303255, 0.15814, 0.3997, 0.388896]"
C[NH+]1CC(CO)OC1c1ccc(Br)cc1,"[-0.248985, 0.03585, -0.130198, 0.178417, 0.066614, -0.63293, -0.356368, 0.241448, -0.007347, -0.10376, -0.141466, 0.11983, -0.139386, -0.141466, -0.10376, 0.143081, 0.143081, 0.143081, 0.349608, 0.146496, 0.146496, 0.062698, 0.072963, 0.072963, 0.442557, 0.097946, 0.130325, 0.140945, 0.140945, 0.130325]"
N#Cc1cc(NC(=O)c2ccc(F)cc2)c(=O)n2c1[nH]c1ccccc21,"[-0.553855, 0.352714, -0.15115, -0.122785, 0.046177, -0.381012, 0.565903, -0.64133, -0.0809, -0.078732, -0.227996, 0.305227, -0.165891, -0.227996, -0.078732, 0.450153, -0.583165, -0.127574, 0.310851, -0.323659, 0.163681, -0.184017, -0.085835, -0.105155, -0.153421, 0.096389, 0.154996, 0.344015, 0.12931, 0.155443, 0.155443, 0.12931, 0.395765, 0.151429, 0.118036, 0.118765, 0.129598]"
CCn1nc(C)cc1C(=O)N(C)S(=O)(=O)C(C)C,"[-0.351575, -0.002929, 0.161597, -0.465189, 0.27337, -0.38645, -0.311196, -0.015482, 0.519015, -0.579687, -0.279514, -0.220694, 1.176465, -0.612959, -0.609113, -0.041387, -0.351908, -0.349704, 0.120887, 0.109932, 0.127431, 0.089039, 0.103202, 0.130705, 0.135011, 0.131056, 0.172828, 0.138531, 0.128574, 0.12408, 0.167082, 0.123714, 0.144101, 0.121845, 0.120333, 0.121718, 0.137272]"
CCOC(=O)C(C#N)(Cc1cnc[nH]1)NC(C)=O,"[-0.363995, 0.129258, -0.24671, 0.554695, -0.542377, 0.141054, 0.272145, -0.417803, -0.268331, 0.15205, -0.09446, -0.550773, 0.166383, -0.273838, -0.466061, 0.696472, -0.50437, -0.699137, 0.123087, 0.123087, 0.123087, 0.081991, 0.081991, 0.15361, 0.15361, 0.142009, 0.137113, 0.353968, 0.328551, 0.171231, 0.171231, 0.171231]"
s1c([C@H]2N(C(=O)Oc3ccccc3)C=CC(=O)[C@@H]2O)cc(C)c1,"[0.038541, -0.044459, 0.059348, -0.198107, 0.696017, -0.602428, -0.278181, 0.267177, -0.205351, -0.074491, -0.11857, -0.073033, -0.207219, 0.126827, -0.340278, 0.442113, -0.588108, 0.098666, -0.588193, -0.209324, 0.158998, -0.358711, -0.269006, 0.117623, 0.147045, 0.111901, 0.111552, 0.116416, 0.139242, 0.151601, 0.164068, 0.088555, 0.452907, 0.143754, 0.120934, 0.11859, 0.1188, 0.164786]"
O=C(OC)[C@@H]1[C@@H]2[C@@](C)([C@@H](O)C1)CC[C@@H]1c3c(cc(O)cc3)CC[C@@H]21,"[-0.617395, 0.623948, -0.268596, -0.1256, -0.149609, -0.061938, 0.094698, -0.368862, 0.228279, -0.63147, -0.219279, -0.176001, -0.154582, -0.021163, -0.019482, 0.083882, -0.304609, 0.330511, -0.582492, -0.269311, -0.119955, -0.152628, -0.154755, -0.028597, 0.112291, 0.112291, 0.112291, 0.098791, 0.060473, 0.10981, 0.10981, 0.10981, 0.028929, 0.430883, 0.098373, 0.098373, 0.075778, 0.075778, 0.076758, 0.076758, 0.059905, 0.128273, 0.463006, 0.136512, 0.102337, 0.084717, 0.084717, 0.075169, 0.075169, 0.068]"
Nc1nc2c(c(=O)[nH]1)NC(c1ccccc1)CS2,"[-0.711484, 0.619234, -0.62189, 0.152664, -0.063462, 0.530465, -0.687181, -0.444091, -0.411937, 0.132835, 0.052381, -0.143134, -0.095353, -0.110895, -0.095353, -0.143134, -0.196535, -0.079962, 0.391993, 0.391993, 0.394778, 0.286376, 0.054487, 0.107523, 0.107647, 0.106723, 0.107647, 0.107523, 0.130071, 0.130071]"
O=C([O-])c1c(C(F)(F)F)nc(=O)[nH]c1C(F)(F)F,"[-0.777043, 0.675012, -0.772145, -0.17541, 0.161053, 0.743561, -0.233864, -0.233864, -0.233864, -0.479137, 0.721174, -0.67061, -0.321573, 0.123317, 0.739562, -0.225523, -0.225523, -0.225523, 0.410402]"
OC(C[NH2+]C(c1ccccc1)c1ccco1)C1CC1,"[-0.630446, 0.224818, -0.070696, -0.218875, 0.033681, 0.04572, -0.142343, -0.088124, -0.100188, -0.088124, -0.142343, 0.141671, -0.223976, -0.198869, 0.030812, -0.162376, -0.083733, -0.233916, -0.233916, 0.439091, 0.058246, 0.1159, 0.1159, 0.349176, 0.349176, 0.138415, 0.124173, 0.110728, 0.109732, 0.110728, 0.124173, 0.161889, 0.152318, 0.132314, 0.090951, 0.114578, 0.114578, 0.114578, 0.114578]"
N#Cc1cccc(F)c1S(=O)Cc1ccccc1,"[-0.47182, 0.296593, 0.052525, -0.113313, -0.030467, -0.188968, 0.302999, -0.13728, -0.195486, 0.617983, -0.694001, -0.312223, 0.106035, -0.147802, -0.092101, -0.101109, -0.092101, -0.147802, 0.149296, 0.140614, 0.176019, 0.161236, 0.161236, 0.116107, 0.109059, 0.109602, 0.109059, 0.116107]"
Fc1ccc(CNC(=O)c2nn3c(c2O)C(=O)N(C)CCC3)cc1,"[-0.171589, 0.297768, -0.231887, -0.110548, 0.051658, -0.007399, -0.38313, 0.541117, -0.632871, -0.104515, -0.320658, 0.184775, -0.153285, 0.228497, -0.497654, 0.491762, -0.66698, -0.123145, -0.215601, -0.032268, -0.172869, -0.057518, -0.110548, -0.231887, 0.148055, 0.122042, 0.080507, 0.080507, 0.335101, 0.423047, 0.115355, 0.115355, 0.115355, 0.097281, 0.097281, 0.108966, 0.108966, 0.105429, 0.105429, 0.122042, 0.148055]"
Cc1nc(-c2ccccc2C)c(N)c(N2CCOCC2)n1,"[-0.435491, 0.469451, -0.534308, 0.174841, -0.032041, -0.133772, -0.105549, -0.090565, -0.162123, 0.124077, -0.370904, 0.083451, -0.652255, 0.274635, -0.208268, -0.070119, 0.040538, -0.349101, 0.046349, -0.081917, -0.511353, 0.135689, 0.140544, 0.134172, 0.116126, 0.106525, 0.104441, 0.112801, 0.117688, 0.121291, 0.122328, 0.33818, 0.326011, 0.064302, 0.098881, 0.087533, 0.06128, 0.08237, 0.063898, 0.110442, 0.07992]"
CC1(CO)CCCC1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.384504, 0.092011, 0.074411, -0.620096, -0.182132, -0.108539, -0.189178, 0.139828, -0.560739, 1.181718, -0.608859, -0.608859, -0.105167, -0.08533, -0.021531, -0.1235, 0.139447, -0.075674, -0.021609, 0.30023, -0.456073, 0.120166, 0.120166, 0.120166, 0.053566, 0.053566, 0.417597, 0.084429, 0.084429, 0.071887, 0.071887, 0.079536, 0.079536, 0.048903, 0.356417, 0.152656, 0.144893, 0.164344]"
O=C1Nc2c(Sc3ccc(Cl)cc3)cccc2C1=O,"[-0.559983, 0.496263, -0.39602, 0.188778, -0.033038, -0.096765, 0.053204, -0.105502, -0.149638, 0.160602, -0.145067, -0.150831, -0.108193, -0.063752, -0.122548, -0.033025, -0.143519, 0.349673, -0.441511, 0.376696, 0.126042, 0.14038, 0.141937, 0.132567, 0.128122, 0.126492, 0.128638]"
N#CCC(=O)N1c2ccccc2Sc2ccccc21,"[-0.531139, 0.411888, -0.357555, 0.592745, -0.477073, -0.246722, 0.155498, -0.194976, -0.08502, -0.10916, -0.124421, -0.023189, -0.04705, -0.023189, -0.124421, -0.10916, -0.08502, -0.194976, 0.155498, 0.215631, 0.215631, 0.136442, 0.114436, 0.114946, 0.127266, 0.127266, 0.114946, 0.114436, 0.136442]"
CCC(CC)(CCOc1ccc(F)cc1)C(=O)[O-],"[-0.325914, -0.108911, 0.007915, -0.108911, -0.325914, -0.19567, 0.066611, -0.289697, 0.244503, -0.196651, -0.2072, 0.259979, -0.177955, -0.2072, -0.196651, 0.678705, -0.834471, -0.826036, 0.101452, 0.101452, 0.101452, 0.069741, 0.069741, 0.069741, 0.069741, 0.101452, 0.101452, 0.101452, 0.087513, 0.087513, 0.065282, 0.065282, 0.130547, 0.144556, 0.144556, 0.130547]"
C[NH+](Cc1ccco1)CC(C)(C[NH3+])c1ccccc1,"[-0.261172, 0.051753, -0.13116, 0.172899, -0.228671, -0.203858, 0.031958, -0.17265, -0.119725, 0.112967, -0.425827, -0.042967, -0.422142, 0.027273, -0.141786, -0.092149, -0.105079, -0.089464, -0.153299, 0.169309, 0.136648, 0.149551, 0.300628, 0.160619, 0.157834, 0.168412, 0.151255, 0.132063, 0.122818, 0.141564, 0.141861, 0.143745, 0.138632, 0.123022, 0.121753, 0.378533, 0.403163, 0.385779, 0.114727, 0.108978, 0.109, 0.108736, 0.124467]"
O=C1c2ccccc2C(=O)C1(CCO)c1ccccc1,"[-0.478498, 0.42195, -0.053527, -0.072366, -0.056505, -0.062731, -0.068508, -0.055919, 0.425812, -0.484701, -0.111194, -0.185452, 0.137981, -0.644309, 0.073155, -0.140652, -0.08977, -0.103716, -0.087382, -0.153134, 0.12643, 0.127483, 0.128007, 0.12953, 0.100531, 0.096982, 0.05189, 0.045429, 0.440218, 0.108025, 0.110123, 0.107535, 0.106798, 0.110488]"
CCC1CCCCN1C(=O)C(C)S(=O)(=O)c1nncn1C(C)C,"[-0.322819, -0.130472, 0.126276, -0.178809, -0.127557, -0.144207, -0.033628, -0.176693, 0.513219, -0.657916, -0.211516, -0.333353, 1.095898, -0.608186, -0.608186, 0.052492, -0.257135, -0.331145, 0.117188, -0.006573, 0.207289, -0.3968, -0.3968, 0.103711, 0.103711, 0.103711, 0.07749, 0.07749, 0.062182, 0.086627, 0.086627, 0.076295, 0.076295, 0.084452, 0.084452, 0.0942, 0.0942, 0.171558, 0.133537, 0.133537, 0.133537, 0.179011, 0.077527, 0.128213, 0.128213, 0.128213, 0.128213, 0.128213, 0.128213]"
Cc1ccc(C2Oc3c(N)c(C)cc(C)c3N(C)C2=O)cc1,"[-0.377401, 0.159875, -0.158288, -0.138099, 0.034116, 0.040108, -0.235229, 0.048759, 0.130381, -0.684127, 0.052585, -0.351624, -0.239233, 0.067114, -0.356452, -0.006973, -0.072972, -0.211576, 0.472187, -0.635069, -0.138099, -0.158288, 0.119397, 0.119397, 0.119397, 0.113183, 0.115852, 0.101926, 0.33455, 0.33455, 0.116943, 0.116943, 0.116943, 0.113917, 0.115989, 0.115989, 0.115989, 0.119434, 0.119434, 0.119434, 0.115852, 0.113183]"
O=C(OCC)C(=O)NC1=N/C(=C\c2cc3c(cc2)OCO3)C(=O)N1C,"[-0.521084, 0.501056, -0.257739, 0.121313, -0.365284, 0.465099, -0.52903, -0.430351, 0.485662, -0.543956, 0.060425, -0.095953, 0.090276, -0.243894, 0.160586, 0.175357, -0.202143, -0.131388, -0.262656, 0.22356, -0.272244, 0.470752, -0.603257, -0.149188, -0.203522, 0.084353, 0.084353, 0.122029, 0.122029, 0.122029, 0.40302, 0.134856, 0.158168, 0.153833, 0.115994, 0.091108, 0.091108, 0.124908, 0.124908, 0.124908]"
s1c2c(cccc2)cc1C1(O)C2CC[NH+](C1)CC2,"[-0.007921, 0.010949, 0.062976, -0.138736, -0.111315, -0.098034, -0.139019, -0.201015, -0.055067, 0.294089, -0.61733, -0.052593, -0.169834, -0.03003, 0.005949, -0.134548, -0.029776, -0.176066, 0.121398, 0.109438, 0.11096, 0.124861, 0.139973, 0.441909, 0.090585, 0.09784, 0.095531, 0.104507, 0.112021, 0.353702, 0.14231, 0.12482, 0.115504, 0.111506, 0.105627, 0.084828]"
[NH3+]Cc1cn(CC2CCC[NH+](C3N=CN=C4N=CN=C34)C2)nn1,"[-0.451512, 0.002832, 0.109112, -0.147452, 0.186931, -0.104802, 0.002715, -0.175139, -0.136252, -0.038822, -0.034222, 0.169168, -0.366578, 0.272371, -0.360603, 0.370402, -0.478267, 0.327346, -0.377261, 0.16347, -0.073071, -0.207437, -0.342172, 0.402698, 0.402698, 0.402698, 0.126471, 0.126471, 0.205198, 0.127116, 0.127116, 0.076889, 0.091809, 0.091809, 0.094687, 0.094687, 0.111679, 0.111679, 0.339802, 0.198778, 0.133557, 0.16749, 0.127955, 0.127955]"
C[NH+]=C(N)N1CCN(c2cccc(Cl)c2)CC1,"[-0.170543, -0.342494, 0.554013, -0.668695, -0.238313, -0.049357, -0.04788, -0.176317, 0.206956, -0.228679, -0.054005, -0.221416, 0.180987, -0.157204, -0.294599, -0.037292, -0.048603, 0.113153, 0.113153, 0.113153, 0.385833, 0.407048, 0.407048, 0.09807, 0.09807, 0.090719, 0.090719, 0.124112, 0.113863, 0.127851, 0.133068, 0.090719, 0.090719, 0.09807, 0.09807]"
CC(C)C1(C)[NH2+]Cc2c(N)cc(Br)cc21,"[-0.357218, 0.048596, -0.371683, 0.232414, -0.41901, -0.237398, -0.015205, -0.104391, 0.287985, -0.689838, -0.285764, 0.135532, -0.147452, -0.23342, 0.014629, 0.105194, 0.112218, 0.117954, 0.068277, 0.113324, 0.121449, 0.117623, 0.138647, 0.14132, 0.136936, 0.348765, 0.366628, 0.119823, 0.124893, 0.364552, 0.366551, 0.148982, 0.129087]"
CN1C(=O)c2sc(Cl)c(Cl)c2S1(=O)=O,"[-0.188381, -0.273781, 0.540907, -0.565301, -0.13289, 0.266461, -0.01204, 0.012002, 0.087949, -0.025777, -0.181774, 1.168948, -0.549565, -0.549565, 0.134269, 0.134269, 0.134269]"
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]"
O[C@]1(C/C=C/c2ccccc2)N2[C]([N]CC2)c2c1cccc2,"[-0.637455, 0.415965, -0.251015, -0.068218, -0.163543, 0.102023, -0.151738, -0.097184, -0.113119, -0.097184, -0.151738, -0.307255, 0.328295, -0.585747, 0.024907, -0.02376, -0.033817, -0.021293, -0.110766, -0.075348, -0.096725, -0.09435, 0.447317, 0.11561, 0.11561, 0.10207, 0.113737, 0.110003, 0.105278, 0.105907, 0.105278, 0.110003, 0.080905, 0.080905, 0.077556, 0.077556, 0.109724, 0.115657, 0.115557, 0.120391]"
Cc1ccc(C2CC(O)C(C)(O)C[NH+]2C)c(C)c1,"[-0.375307, 0.173563, -0.172609, -0.132325, -0.056252, 0.091154, -0.268334, 0.163519, -0.60087, 0.325392, -0.439724, -0.65027, -0.122027, 0.015201, -0.238663, 0.133946, -0.37991, -0.225405, 0.120428, 0.120428, 0.120428, 0.113301, 0.123085, 0.107664, 0.115907, 0.115907, 0.050799, 0.438132, 0.13127, 0.13127, 0.13127, 0.435858, 0.127489, 0.127489, 0.334268, 0.142628, 0.142628, 0.142628, 0.123574, 0.123574, 0.123574, 0.115325]"
Cc1ccc(Br)c(C2COCC[NH2+]2)c1F,"[-0.363498, 0.057269, -0.108362, -0.155724, 0.0678, -0.078024, -0.1244, 0.092542, -0.002456, -0.327508, 0.046243, -0.04331, -0.224773, 0.205167, -0.130574, 0.127683, 0.127683, 0.127683, 0.136025, 0.136511, 0.125773, 0.085808, 0.085808, 0.083959, 0.083959, 0.126519, 0.126519, 0.357839, 0.357839]"
S1C(C#N)(c2c(OC)cccc2)SCC([NH+](C)C)C1,"[-0.051077, 0.050355, 0.286929, -0.488442, -0.071544, 0.234459, -0.222554, -0.129898, -0.232793, -0.053477, -0.131583, -0.108854, -0.050909, -0.226901, 0.125471, 0.048246, -0.249425, -0.251502, -0.230164, 0.105422, 0.11764, 0.105461, 0.135994, 0.116084, 0.113308, 0.117677, 0.164733, 0.132756, 0.107469, 0.337423, 0.155585, 0.154764, 0.140226, 0.159437, 0.151599, 0.139965, 0.16522, 0.132902]"
CCNS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1C,"[-0.351116, 0.094465, -0.56105, 1.219669, -0.648963, -0.657392, -0.178426, -0.122348, 0.10814, -0.239686, 0.277539, -0.385487, -0.394156, -0.083497, 0.349457, -0.429258, 0.699726, -0.499528, -0.656281, -0.107501, -0.140139, 0.180394, -0.396833, 0.116104, 0.109564, 0.119957, 0.054015, 0.063146, 0.362582, 0.127231, 0.145451, 0.143718, 0.147205, 0.371346, 0.17283, 0.173935, 0.153068, 0.135687, 0.129919, 0.132091, 0.135224, 0.129197]"
Cc1cnc2c(c1SCC#N)c(=O)n(C)c(=O)n2C,"[-0.382301, 0.078129, 0.097034, -0.397102, 0.328785, -0.209065, 0.060868, -0.058614, -0.213171, 0.3946, -0.518851, 0.523535, -0.570745, -0.174098, -0.203666, 0.596734, -0.638534, -0.13163, -0.208386, 0.129417, 0.129417, 0.129417, 0.114988, 0.184194, 0.184194, 0.127256, 0.127256, 0.127256, 0.12436, 0.12436, 0.12436]"
Cc1ccc(OCc2nc(C(C)(C)C(=O)[O-])cs2)cc1,"[-0.368048, 0.125507, -0.139218, -0.231662, 0.255667, -0.262814, 0.007555, 0.172101, -0.437379, 0.201201, 0.04611, -0.354204, -0.354204, 0.692387, -0.823615, -0.816669, -0.27676, 0.066307, -0.231662, -0.139218, 0.113572, 0.113572, 0.113572, 0.112837, 0.130715, 0.104726, 0.104726, 0.109199, 0.109199, 0.109199, 0.109199, 0.109199, 0.109199, 0.176151, 0.130715, 0.112837]"
[O-][N+](=O)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1,"[-0.430997, 0.601415, -0.432129, 0.0486, -0.101288, -0.129897, 0.119576, -0.106458, 0.188315, -0.339249, 0.139042, 0.037657, -0.132967, -0.095436, -0.106667, -0.095436, -0.132967, -0.273405, -0.032447, 0.48905, -0.60851, -0.228216, -0.451139, -0.129897, -0.101288, 0.141277, 0.140905, 0.117175, 0.117175, 0.111091, 0.109586, 0.107418, 0.109586, 0.111091, 0.177897, 0.344379, 0.434974, 0.140905, 0.141277]"
COc1ccc(C2(OC)Oc3ccccc3C(=O)C2(O)O)cc1,"[-0.131484, -0.24599, 0.274008, -0.22753, -0.0776, -0.068233, 0.305816, -0.312197, -0.113737, -0.302091, 0.283724, -0.217024, -0.023304, -0.132524, -0.050843, -0.170193, 0.373002, -0.493279, 0.347352, -0.613961, -0.613961, -0.0776, -0.22753, 0.107578, 0.107578, 0.107578, 0.132448, 0.116463, 0.101383, 0.101383, 0.101383, 0.151091, 0.115809, 0.118493, 0.11436, 0.445358, 0.445358, 0.116463, 0.132448]"
CC(C)(C)OC(=O)Nc1c(Cl)cnc2c1OCCO2,"[-0.431464, 0.456167, -0.431464, -0.431464, -0.372368, 0.755959, -0.647755, -0.465572, 0.147808, 0.002258, -0.087736, 0.040433, -0.46269, 0.30293, 0.037724, -0.212895, 0.008769, 0.022041, -0.281789, 0.126429, 0.126429, 0.126429, 0.126429, 0.126429, 0.126429, 0.126429, 0.126429, 0.126429, 0.375262, 0.119281, 0.105252, 0.105252, 0.104101, 0.104101]"
Cc1ccc(C[NH+]2CC3c4ccccc4C([NH+](C)C)C3C2)s1,"[-0.364523, 0.105075, -0.203423, -0.160871, -0.01608, -0.08894, 0.013556, -0.063576, -0.050287, 0.037626, -0.143465, -0.086721, -0.100321, -0.132795, -0.0111, 0.03971, 0.054468, -0.247301, -0.246666, -0.075704, -0.068374, -0.007946, 0.136632, 0.128595, 0.126231, 0.137218, 0.141214, 0.146739, 0.1479, 0.325711, 0.113353, 0.118938, 0.093805, 0.126154, 0.11088, 0.111266, 0.126785, 0.121878, 0.335836, 0.145756, 0.144616, 0.14696, 0.133863, 0.146901, 0.14957, 0.128643, 0.131317, 0.140895]"
C=CS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N,"[-0.127857, -0.268807, 1.129499, -0.648535, -0.648535, -0.100173, -0.076067, -0.041201, -0.099011, 0.760594, -0.249825, -0.249825, -0.249825, -0.083949, 0.058299, 0.298873, -0.45311, 0.174315, 0.174315, 0.209709, 0.151239, 0.162311, 0.177563]"
O=C(C1Cn2nccc2C[NH+](Cc2ccsc2)C1)N1CCOCC1,"[-0.634749, 0.50647, -0.146138, -0.073849, 0.149248, -0.412929, 0.014564, -0.279628, 0.102015, -0.109282, 0.00303, -0.078645, 0.052474, -0.165175, -0.188322, 0.109951, -0.241233, -0.070355, -0.1432, -0.079537, 0.038151, -0.345802, 0.038151, -0.079537, 0.121688, 0.112625, 0.112625, 0.13467, 0.169037, 0.146937, 0.146937, 0.335798, 0.134633, 0.134633, 0.134655, 0.16581, 0.184842, 0.130272, 0.130272, 0.10472, 0.10472, 0.080002, 0.080002, 0.080002, 0.080002, 0.10472, 0.10472]"
CCC(Oc1ccccc1)c1nn2c(=O)c(C)nnc2s1,"[-0.321933, -0.134183, 0.13358, -0.263669, 0.273011, -0.236497, -0.072359, -0.141269, -0.072359, -0.236497, 0.166539, -0.25214, 0.031486, 0.440727, -0.56143, 0.170582, -0.395515, -0.215764, -0.332311, 0.235902, 0.11085, 0.107107, 0.107107, 0.107107, 0.095987, 0.095987, 0.12195, 0.138938, 0.109998, 0.103449, 0.109998, 0.138938, 0.145561, 0.145561, 0.145561]"
O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1O,"[-0.631784, 0.524787, -0.395518, 0.207687, -0.162124, -0.129422, 0.14467, -0.135849, -0.171054, -0.063145, 0.265041, -0.111862, -0.091832, -0.113953, -0.056994, -0.224618, 0.268465, -0.155359, -0.458845, 0.244285, -0.626303, 0.37576, 0.155621, 0.148677, 0.142761, 0.123726, 0.113801, 0.119131, 0.149182, 0.101832, 0.443238]"
Nc1cc(=O)[nH]c(=O)n1C1OC(CO)C(O)C1O,"[-0.637159, 0.488731, -0.558536, 0.621073, -0.733857, -0.486791, 0.669054, -0.596148, -0.289567, 0.240489, -0.35539, 0.100349, 0.067, -0.631609, 0.147336, -0.649647, 0.130666, -0.628425, 0.391643, 0.391643, 0.180951, 0.393328, 0.088547, 0.067623, 0.069495, 0.069495, 0.433637, 0.067623, 0.406398, 0.091018, 0.451031]"
Cc1cnoc1C1C[NH2+]CC[NH+]1Cc1ccccc1,"[-0.354, 0.0478, -0.013942, -0.271266, -0.069715, 0.085003, 0.023052, -0.083257, -0.189664, -0.04255, -0.084193, -0.034752, -0.10345, 0.063472, -0.144758, -0.089252, -0.095479, -0.089252, -0.144758, 0.135315, 0.135315, 0.135315, 0.180027, 0.162452, 0.155448, 0.155448, 0.38646, 0.38646, 0.142456, 0.142456, 0.153462, 0.153462, 0.309062, 0.13864, 0.13864, 0.122432, 0.112071, 0.111538, 0.112071, 0.122432]"
O[C@H]([C@@]12[NH2+][C@@H](c3c1cccc3)Cc1c2cccc1)CO,"[-0.607671, 0.14826, 0.144038, -0.276914, 0.135602, 0.003672, -0.023275, -0.123651, -0.092408, -0.095714, -0.132467, -0.225995, 0.070091, -0.031968, -0.124429, -0.101327, -0.089812, -0.147794, 0.066338, -0.61794, 0.442733, 0.094418, 0.373582, 0.365881, 0.11144, 0.115453, 0.114049, 0.113196, 0.126506, 0.118627, 0.120127, 0.104918, 0.113351, 0.107906, 0.119944, 0.071194, 0.071801, 0.438241]"
CCn1c(SC)nnc1-c1nnc(SC)n1CC,"[-0.345687, 0.014885, -0.052968, 0.20938, -0.033353, -0.35577, -0.35667, -0.304156, 0.184874, 0.184874, -0.304156, -0.35667, 0.20938, -0.033353, -0.35577, -0.052968, 0.014885, -0.345687, 0.120319, 0.120319, 0.120319, 0.107282, 0.107282, 0.154648, 0.154648, 0.154648, 0.154648, 0.154648, 0.154648, 0.107282, 0.107282, 0.120319, 0.120319, 0.120319]"
O=C(N[C@H](C(=O)NCC(=O)N)CC(C)C)[C@H]1[NH2+]CC1,"[-0.625056, 0.531228, -0.405333, 0.040149, 0.530591, -0.657828, -0.374441, -0.1174, 0.643336, -0.718894, -0.713161, -0.211118, 0.13441, -0.362905, -0.36961, 0.042225, -0.22492, 0.014686, -0.201691, 0.349112, 0.089628, 0.339184, 0.129591, 0.120998, 0.399542, 0.400219, 0.093166, 0.095858, 0.044852, 0.106355, 0.101753, 0.103451, 0.105394, 0.106804, 0.106259, 0.150662, 0.360875, 0.3811, 0.116807, 0.115573, 0.115709, 0.112844]"
COC(=O)CSc1c(-c2ccccc2)c2ccccc2[nH]c1=O,"[-0.125442, -0.258818, 0.674768, -0.595367, -0.320747, -0.085983, -0.155874, 0.080354, 0.052145, -0.137694, -0.087529, -0.104999, -0.087529, -0.137694, -0.05027, -0.101435, -0.1211, -0.056756, -0.205669, 0.228622, -0.361538, 0.552149, -0.694062, 0.113711, 0.113711, 0.113711, 0.166156, 0.166156, 0.118262, 0.109634, 0.109571, 0.109634, 0.118262, 0.109012, 0.116276, 0.117264, 0.144196, 0.374912]"
COc1cccc(CC(C)C(=O)[O-])c1Br,"[-0.120856, -0.234936, 0.223133, -0.239308, -0.065454, -0.177866, 0.095989, -0.188166, -0.05982, -0.336977, 0.716222, -0.860632, -0.822744, -0.061167, -0.112959, 0.102145, 0.102403, 0.115267, 0.131429, 0.113546, 0.115998, 0.091711, 0.081385, 0.06452, 0.110066, 0.10958, 0.10749]"
Br/C=C1/OC(=O)[C@H](c2ccccc2)CC1,"[-0.081887, -0.259888, 0.279341, -0.277182, 0.644204, -0.608149, -0.169182, 0.084341, -0.156722, -0.091581, -0.108431, -0.091581, -0.156722, -0.125048, -0.216093, 0.180878, 0.152237, 0.117597, 0.108872, 0.108418, 0.108872, 0.117597, 0.101181, 0.101181, 0.118873, 0.118873]"
O=C(Nc1nccn1CC1CC1)c1ccc2c(c1)OCCCO2,"[-0.652694, 0.572489, -0.469442, 0.410116, -0.590408, -0.035126, -0.113732, -0.031392, -0.038727, -0.024753, -0.236531, -0.236531, -0.07629, -0.092043, -0.203309, 0.186164, 0.143929, -0.200332, -0.305991, 0.070941, -0.210479, 0.070798, -0.259157, 0.370812, 0.128144, 0.140898, 0.094728, 0.094728, 0.089708, 0.115736, 0.115736, 0.115736, 0.115736, 0.121364, 0.144255, 0.15938, 0.076282, 0.076282, 0.105205, 0.105205, 0.076282, 0.076282]"
O=C(C1CCC1)N1CCC2=c3ccccc3=NC2C1c1ccccn1,"[-0.575814, 0.508112, -0.094808, -0.146169, -0.128457, -0.146169, -0.217423, -0.027895, -0.193189, 0.084261, -0.053083, -0.105312, -0.109872, -0.043038, -0.187485, 0.260356, -0.568748, 0.050933, 0.033782, 0.232597, -0.158062, -0.034503, -0.149015, 0.104033, -0.463501, 0.094014, 0.080844, 0.080844, 0.076801, 0.076801, 0.080844, 0.080844, 0.09619, 0.09619, 0.114419, 0.114419, 0.117214, 0.112164, 0.118933, 0.124747, 0.12176, 0.090745, 0.122906, 0.117434, 0.122522, 0.087835]"
CSc1cc(C(F)(F)F)nc(-c2ccncc2)n1,"[-0.353586, -0.011764, 0.253514, -0.219467, 0.103313, 0.731996, -0.244379, -0.239712, -0.244312, -0.406914, 0.390033, 0.044203, -0.155125, 0.108613, -0.418514, 0.110852, -0.149195, -0.393188, 0.152645, 0.152645, 0.152645, 0.184848, 0.126081, 0.099345, 0.099345, 0.126081]"
CC(C)c1cc(C(N)=O)c(NC(=O)c2ccnn2C)s1,"[-0.364406, 0.106875, -0.364406, 0.006321, -0.216623, -0.191667, 0.618053, -0.690827, -0.687777, 0.17852, -0.365588, 0.528289, -0.575425, -0.042755, -0.226682, 0.003065, -0.384034, 0.241945, -0.25456, 0.020277, 0.108356, 0.108356, 0.108356, 0.070863, 0.108356, 0.108356, 0.108356, 0.15592, 0.388023, 0.388023, 0.310705, 0.163113, 0.139761, 0.131621, 0.131621, 0.131621]"
COCCc1noc(=O)n1Cc1ccc(Br)s1,"[-0.131035, -0.303724, 0.084967, -0.254172, 0.336525, -0.332569, -0.154622, 0.651934, -0.616326, -0.196431, -0.036834, -0.002113, -0.151664, -0.155517, 0.0023, -0.059803, 0.058689, 0.094886, 0.094886, 0.094886, 0.06171, 0.06171, 0.140875, 0.140875, 0.137128, 0.137128, 0.14342, 0.152892]"
O=C([O-])CC(C(=O)[O-])=C(c1ccccc1)c1ccccc1,"[-0.799571, 0.741628, -0.862098, -0.286749, -0.074875, 0.704653, -0.819493, -0.821988, -0.042156, 0.074453, -0.145326, -0.09618, -0.112387, -0.09618, -0.145326, 0.074453, -0.145326, -0.09618, -0.112387, -0.09618, -0.145326, 0.113335, 0.113335, 0.108762, 0.106775, 0.10686, 0.106775, 0.108762, 0.108762, 0.106775, 0.10686, 0.106775, 0.108762]"
COC(=O)Cn1c(=O)c2c3c(sc2n(C(C)C)c1=O)CCC3,"[-0.12897, -0.251481, 0.623876, -0.580889, -0.177421, -0.224268, 0.542063, -0.596622, -0.234582, 0.05258, -0.033087, 0.060273, 0.134791, -0.192949, 0.233157, -0.396429, -0.396429, 0.606718, -0.628502, -0.139578, -0.104209, -0.147262, 0.115202, 0.115202, 0.115202, 0.157238, 0.157238, 0.073536, 0.123889, 0.123889, 0.123889, 0.123889, 0.123889, 0.123889, 0.088458, 0.088458, 0.078337, 0.078337, 0.084341, 0.084341]"
Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,"[-0.377253, 0.158889, -0.164437, -0.132858, 0.041655, 0.079445, -0.629246, 0.36453, -0.110533, -0.205347, 0.088593, -0.172118, -0.105325, -0.108819, -0.168327, 0.099769, -0.102219, 0.057331, -0.149518, -0.277444, 0.676876, -0.705473, -0.729562, -0.132858, -0.164437, 0.118249, 0.118249, 0.118249, 0.113434, 0.10893, 0.121327, 0.121327, 0.121327, 0.131468, 0.11311, 0.112276, 0.131828, 0.096029, 0.096029, 0.125167, 0.125167, 0.387079, 0.387079, 0.10893, 0.113434]"
O=C(Oc1cc(OCC(CC)CC)ccc1)NC,"[-0.725675, 0.737176, -0.308362, 0.291421, -0.337009, 0.2901, -0.268569, 0.032736, -0.007302, -0.108926, -0.325696, -0.108926, -0.325696, -0.266894, -0.04109, -0.258144, -0.411888, -0.159966, 0.16208, 0.068725, 0.068725, 0.060713, 0.06854, 0.06854, 0.098761, 0.098761, 0.098761, 0.06854, 0.06854, 0.098761, 0.098761, 0.098761, 0.127705, 0.116762, 0.133998, 0.383262, 0.10467, 0.10467, 0.10467]"
Cn1cccc1C(c1cccs1)[NH+]1CCC[NH2+]CC1,"[-0.236847, 0.069953, -0.1129, -0.224879, -0.25345, 0.032979, 0.038164, -0.046719, -0.158892, -0.11289, -0.182243, 0.069335, -0.039621, -0.053515, -0.181909, -0.013253, -0.195366, -0.041519, -0.073779, 0.12665, 0.12665, 0.12665, 0.132882, 0.133866, 0.14643, 0.129521, 0.153414, 0.131489, 0.166268, 0.317436, 0.113137, 0.113137, 0.128345, 0.128345, 0.113056, 0.113056, 0.374597, 0.374597, 0.137821, 0.137821, 0.146092, 0.146092]"
O=C(Nc1nn2c(-c3cccs3)nnc2s1)c1cccc(F)c1,"[-0.529313, 0.562179, -0.386782, 0.324795, -0.312161, 0.082386, 0.236564, -0.070025, -0.124879, -0.112598, -0.176203, 0.085087, -0.362956, -0.366644, 0.179763, 0.067551, -0.025843, -0.131574, -0.050106, -0.214724, 0.309889, -0.164333, -0.240234, 0.390495, 0.136313, 0.138116, 0.172207, 0.135355, 0.125464, 0.158641, 0.163567]"
s1c(C2NC(=O)NC(c3ccccc3)=C2[N+]([O-])=O)ccc1,"[0.058941, -0.055087, 0.143848, -0.452499, 0.718645, -0.721591, -0.410228, 0.23041, 0.020102, -0.130097, -0.091981, -0.090581, -0.091434, -0.119356, -0.160692, 0.609826, -0.449504, -0.448824, -0.158774, -0.113434, -0.185563, 0.100129, 0.388292, 0.388056, 0.125594, 0.115391, 0.110647, 0.115316, 0.119753, 0.140787, 0.129137, 0.16477]"
Cn1c(=O)c2cc(Br)n(C)c2n(C)c1=O,"[-0.201725, -0.178166, 0.52894, -0.643156, -0.229849, -0.240117, 0.095766, -0.062882, 0.013497, -0.236204, 0.226645, -0.116598, -0.215753, 0.593928, -0.661038, 0.122523, 0.122523, 0.122523, 0.167696, 0.133223, 0.133223, 0.133223, 0.130593, 0.130593, 0.130593]"
Clc1ccc(COC[N]C2=NN([O])c3c(cccc3)N2O)cc1,"[-0.158663, 0.150043, -0.161509, -0.120406, 0.059591, 0.032838, -0.350832, 0.188947, -0.498846, 0.403084, -0.421276, 0.513069, -0.466308, -0.002058, 0.117261, -0.17598, -0.028614, -0.099552, -0.100047, 0.037849, -0.41617, -0.120406, -0.161509, 0.135447, 0.112157, 0.074197, 0.074197, 0.071871, 0.071871, 0.148048, 0.133044, 0.130504, 0.143043, 0.437506, 0.112157, 0.135447]"
O=C(NO)CCCC[C@]1(C)C(=O)c2c(cccc2)C1,"[-0.669243, 0.593002, -0.265954, -0.462938, -0.274454, -0.101291, -0.118685, -0.168892, 0.080516, -0.370655, 0.436494, -0.571001, -0.116218, 0.121735, -0.155192, -0.057573, -0.111275, -0.072127, -0.235516, 0.341915, 0.434096, 0.124794, 0.124794, 0.074032, 0.074032, 0.075779, 0.075779, 0.077648, 0.077648, 0.117767, 0.117767, 0.117767, 0.123313, 0.11382, 0.116083, 0.110557, 0.110838, 0.110838]"
Cc1ccc(NC(=O)C[NH+](C)C2(CCO)CCOCC2)c(C)c1,"[-0.372467, 0.149184, -0.160968, -0.196001, 0.161407, -0.383425, 0.568458, -0.575132, -0.21463, -0.021468, -0.251579, 0.245649, -0.260102, 0.138619, -0.637306, -0.261371, 0.075645, -0.346611, 0.077806, -0.26782, 0.069609, -0.373681, -0.223425, 0.117303, 0.117303, 0.117303, 0.114842, 0.115693, 0.338562, 0.177363, 0.177363, 0.300712, 0.151665, 0.151665, 0.151665, 0.116817, 0.116817, 0.05637, 0.05637, 0.442754, 0.116817, 0.116817, 0.069526, 0.069526, 0.069526, 0.069526, 0.116817, 0.116817, 0.126714, 0.126714, 0.126714, 0.11353]"
O=C1N[C@@H]2C(=CC3=c4ccccc4=NC3)CCN2c2ccccc21,"[-0.717124, 0.576399, -0.445336, 0.222335, 0.084668, -0.213698, 0.103487, -0.043399, -0.108525, -0.109773, -0.048582, -0.188866, 0.254143, -0.561999, -0.062146, -0.186617, -0.004782, -0.223179, 0.18497, -0.19594, -0.050213, -0.130088, -0.071632, -0.161659, 0.351928, 0.042927, 0.13314, 0.116534, 0.114549, 0.118497, 0.123288, 0.131356, 0.131356, 0.114638, 0.114638, 0.072845, 0.072845, 0.127048, 0.111065, 0.113214, 0.107689]"
[O-][N+](=O)c1cc2c(cc1)C(C)(C)c1c3c([nH]c1-2)c(C([O-])=O)ccc3,"[-0.441215, 0.602551, -0.437036, 0.041008, -0.159294, 0.011253, 0.056208, -0.124859, -0.114858, 0.188821, -0.376509, -0.376773, -0.129095, -0.025204, 0.160402, -0.305644, 0.106001, -0.160716, 0.692608, -0.799535, -0.832353, -0.105496, -0.135698, -0.119949, 0.147798, 0.13741, 0.135946, 0.114741, 0.114593, 0.120606, 0.119966, 0.115538, 0.113848, 0.344222, 0.104469, 0.105806, 0.110436]"
CCc1nc2nc(N3CCCC3)nn2c(Cl)c1C,"[-0.317549, -0.150233, 0.284748, -0.519473, 0.46196, -0.654492, 0.454713, -0.137485, -0.013656, -0.133537, -0.138305, -0.008696, -0.507695, 0.082498, 0.18322, -0.02444, -0.043753, -0.359183, 0.110478, 0.110478, 0.110478, 0.098946, 0.098946, 0.070887, 0.070887, 0.083547, 0.083547, 0.083547, 0.083547, 0.070887, 0.070887, 0.131432, 0.131432, 0.131432]"
O=C(NOC(C(=O)OC)(C)C)Nc1ccccc1,"[-0.642837, 0.667272, -0.316765, -0.2356, 0.245389, 0.56628, -0.594141, -0.226184, -0.132128, -0.419849, -0.417971, -0.463976, 0.25124, -0.205843, -0.084798, -0.13497, -0.084548, -0.211158, 0.348836, 0.122298, 0.112447, 0.11381, 0.13491, 0.138415, 0.129746, 0.12725, 0.138912, 0.135928, 0.363653, 0.120539, 0.1083, 0.105317, 0.107535, 0.132693]"
O=C1N(c2ccc(N(C(=O)C)C)cc2)C(=C)C(C)=C1C#N,"[-0.59545, 0.515875, -0.19285, 0.17746, -0.154154, -0.154741, 0.160209, -0.156875, 0.611037, -0.700002, -0.489188, -0.212222, -0.154741, -0.154154, 0.144379, -0.322011, 0.182762, -0.388568, -0.187318, 0.351453, -0.486273, 0.138096, 0.139249, 0.158218, 0.158218, 0.158218, 0.117581, 0.117581, 0.117581, 0.139249, 0.138096, 0.179231, 0.179231, 0.154941, 0.154941, 0.154941]"
ON=C(N)c1c(N2CCC(Cc3ccccc3)CC2)cccc1,"[-0.448959, -0.444692, 0.389807, -0.676564, -0.110274, 0.153666, -0.231356, -0.026059, -0.184106, 0.049676, -0.211262, 0.110011, -0.160362, -0.100162, -0.120858, -0.100617, -0.164481, -0.180555, -0.007101, -0.195695, -0.072342, -0.128969, -0.10849, 0.448255, 0.368511, 0.350065, 0.068013, 0.083023, 0.079742, 0.077397, 0.048878, 0.087354, 0.087001, 0.111844, 0.105239, 0.104961, 0.104844, 0.108375, 0.083487, 0.092213, 0.065083, 0.052625, 0.116353, 0.106758, 0.10857, 0.111157]"
Cc1cc(Cl)c(C)c(C(=O)C[NH+]2CC[NH2+]CC2)c1O,"[-0.371104, 0.042381, -0.17799, 0.059053, -0.133928, 0.113736, -0.37186, -0.217496, 0.491297, -0.49107, -0.210693, 0.008564, -0.08087, -0.039217, -0.196238, -0.039302, -0.083436, 0.25565, -0.479178, 0.130949, 0.130949, 0.130949, 0.138643, 0.124844, 0.124844, 0.124844, 0.168631, 0.168631, 0.334497, 0.147436, 0.147436, 0.13585, 0.13585, 0.379099, 0.379099, 0.13585, 0.13585, 0.147436, 0.147436, 0.45258]"
O=C1N/C(=N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C/c1ccccc1,"[-0.590621, 0.549865, -0.451029, 0.517704, -0.483529, -0.236556, 0.062391, 0.159435, -0.645681, 0.130117, -0.606209, 0.15334, -0.633941, 0.04294, -0.556769, -0.40831, 0.068038, -0.16026, 0.096214, -0.142075, -0.098899, -0.101883, -0.098899, -0.142075, 0.408512, 0.100784, 0.051053, 0.364179, 0.054558, 0.417232, 0.052833, 0.449442, 0.07241, 0.07241, 0.459628, 0.374749, 0.148152, 0.112767, 0.108891, 0.107436, 0.108891, 0.112767]"
S(=O)(=O)(c1sc2c(cc(C)cc2)c1)c1n[nH]c(=O)cc1,"[1.072622, -0.613268, -0.613268, -0.201281, 0.051397, 0.018296, 0.065311, -0.191506, 0.156045, -0.373138, -0.133839, -0.130552, -0.107126, -0.01828, -0.130039, -0.143854, 0.547776, -0.670599, -0.201009, -0.042184, 0.134493, 0.121067, 0.121067, 0.121067, 0.122348, 0.133721, 0.169579, 0.379974, 0.184385, 0.170794]"
CCOC(=O)c1sc2c(F)cc(F)cc2c1C(F)(F)F,"[-0.363188, 0.128952, -0.273882, 0.595456, -0.563005, -0.121171, 0.143392, -0.134758, 0.303978, -0.139495, -0.345493, 0.338161, -0.154327, -0.298341, 0.118765, -0.163547, 0.789178, -0.248738, -0.248738, -0.248738, 0.120042, 0.120042, 0.120042, 0.07462, 0.07462, 0.209117, 0.167057]"
CCOC(=O)c1ncc(C(F)(F)F)cc1Cl,"[-0.361792, 0.124854, -0.277589, 0.586536, -0.572548, 0.053257, -0.327342, 0.107874, -0.144312, 0.772208, -0.25003, -0.25003, -0.25003, -0.081906, 0.104482, -0.063363, 0.120269, 0.120269, 0.120269, 0.080162, 0.080162, 0.129191, 0.179407]"
Cc1ccc(Cl)c(-c2noc(C3CCC[NH2+]C3)n2)c1F,"[-0.361794, 0.04893, -0.099287, -0.178593, 0.14173, -0.098748, -0.173096, 0.342708, -0.305429, -0.073995, 0.418265, -0.096667, -0.147504, -0.149514, -0.008272, -0.20441, -0.035401, -0.529135, 0.228788, -0.130718, 0.127382, 0.127382, 0.127382, 0.134738, 0.148558, 0.136101, 0.093548, 0.093548, 0.098031, 0.098031, 0.10646, 0.10646, 0.384623, 0.384623, 0.122637, 0.122637]"
S(=O)(=O)(N1[C@@H]2[C@@H](S(=O)(=O)CC1)CC[N@@H+](CC(C)C)CC2)C,"[1.277389, -0.665079, -0.651985, -0.376188, 0.124836, -0.20621, 1.170692, -0.698652, -0.664866, -0.342177, 0.009945, -0.147209, -0.039768, -0.013931, -0.091447, 0.093742, -0.359096, -0.374676, -0.038506, -0.218081, -0.566845, 0.0712, 0.160692, 0.177296, 0.186466, 0.120619, 0.114596, 0.122524, 0.11885, 0.125733, 0.131315, 0.314089, 0.112598, 0.120317, 0.060059, 0.112501, 0.109813, 0.109018, 0.117641, 0.114896, 0.111236, 0.123331, 0.127844, 0.127183, 0.119515, 0.214271, 0.224185, 0.230323]"
O=c1[nH]c(O)c(CCCCO)c(=O)n1C1CCCCC1,"[-0.659977, 0.677348, -0.48378, 0.491521, -0.474954, -0.305476, -0.091986, -0.11865, -0.182696, 0.137417, -0.664063, 0.517955, -0.649662, -0.273921, 0.151733, -0.185509, -0.110543, -0.129482, -0.110543, -0.185509, 0.400173, 0.474968, 0.074157, 0.074157, 0.073089, 0.073089, 0.078644, 0.078644, 0.049919, 0.049919, 0.43345, 0.063756, 0.080404, 0.080404, 0.067273, 0.067273, 0.068055, 0.068055, 0.067273, 0.067273, 0.080404, 0.080404]"
N#CC1(C#N)C(c2ccco2)[NH2+]C23CCCCC2C1(C#N)C(=O)N3,"[-0.348312, 0.258667, 0.035291, 0.258667, -0.348312, 0.037319, 0.107189, -0.204725, -0.19081, 0.050772, -0.14919, -0.298438, 0.366731, -0.238625, -0.121316, -0.115968, -0.140107, -0.120471, -0.067447, 0.294229, -0.400643, 0.542013, -0.541527, -0.454863, 0.174069, 0.186443, 0.157616, 0.141617, 0.378579, 0.378579, 0.138214, 0.138214, 0.087815, 0.087815, 0.07965, 0.07965, 0.097962, 0.097962, 0.154789, 0.410902]"
CC1CCC([NH3+])(c2n[nH]c(-c3cccs3)n2)CC1,"[-0.364038, 0.078097, -0.15254, -0.206308, 0.237555, -0.504164, 0.248922, -0.344671, -0.135174, 0.316342, -0.087477, -0.132532, -0.115151, -0.176548, 0.093282, -0.50871, -0.206308, -0.15254, 0.103132, 0.103132, 0.103132, 0.047351, 0.079416, 0.079416, 0.098488, 0.098488, 0.404224, 0.404224, 0.404224, 0.375385, 0.147847, 0.137197, 0.170503, 0.098488, 0.098488, 0.079416, 0.079416]"
o1c2c([n+](C)c3c(c2NCCCO)cccc3)c2c1cccc2,"[-0.169926, 0.037177, 0.083743, 0.042936, -0.246466, 0.145749, -0.064526, 0.184251, -0.273682, 0.024438, -0.203113, 0.135475, -0.661517, -0.109436, -0.096401, -0.049292, -0.180544, -0.081464, 0.230302, -0.204156, -0.051451, -0.118399, -0.098938, 0.132072, 0.150039, 0.148947, 0.331698, 0.079098, 0.082156, 0.091505, 0.099085, 0.047571, 0.063963, 0.448398, 0.140576, 0.12245, 0.120593, 0.138453, 0.158187, 0.116965, 0.120208, 0.133276]"
Cc1cccc(NC(=O)C2CC2(Cl)Cl)c1C(=O)N1CCCC1,"[-0.379114, 0.15821, -0.168475, -0.064245, -0.185291, 0.205109, -0.437755, 0.613014, -0.659212, -0.219485, -0.282694, 0.26663, -0.136511, -0.144696, -0.198236, 0.499398, -0.681178, -0.131672, -0.012972, -0.142138, -0.130313, -0.023075, 0.126435, 0.126435, 0.126435, 0.120167, 0.115103, 0.133044, 0.367547, 0.14427, 0.172708, 0.172708, 0.077032, 0.077032, 0.08543, 0.08543, 0.08543, 0.08543, 0.077032, 0.077032]"
[NH3+]Cc1sc2nccn2c1-c1ccc(Br)s1,"[-0.435304, 0.027828, -0.087591, 0.05086, 0.234027, -0.533318, -0.006491, -0.122183, -0.019301, 0.099045, -0.038802, -0.116675, -0.154536, 0.008782, -0.048628, 0.080633, 0.397962, 0.397962, 0.397962, 0.132669, 0.132669, 0.134364, 0.156215, 0.155066, 0.156786]"
[NH3+]CCc1nnc(CCS(=O)(=O)c2cccs2)o1,"[-0.457026, 0.077154, -0.282322, 0.424777, -0.380139, -0.361499, 0.421505, -0.195448, -0.311214, 1.157912, -0.653401, -0.653401, -0.23722, -0.066416, -0.113096, -0.145971, 0.155512, -0.232134, 0.406773, 0.406773, 0.406773, 0.094607, 0.094607, 0.161728, 0.161728, 0.148321, 0.148321, 0.167927, 0.167927, 0.148547, 0.149747, 0.188653]"
NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,"[-0.790089, 0.283704, 0.057005, -0.108928, -0.119361, 0.768773, -0.25516, -0.25516, -0.25516, -0.092438, -0.119361, 0.768773, -0.25516, -0.25516, -0.25516, -0.108928, -0.287193, -0.287193, 0.324437, 0.324437, 0.136977, 0.147991, 0.136977, 0.123844, 0.123844, 0.123844, 0.123844]"
CSc1nc(NC2OC(CO)C(O)C(O)C2O)c(N)c(=O)n1C,"[-0.33631, -0.038449, 0.301532, -0.485826, 0.35175, -0.401601, 0.261251, -0.359362, 0.109948, 0.080772, -0.633034, 0.120354, -0.618979, 0.109948, -0.602836, 0.09477, -0.579363, -0.077382, -0.677858, 0.440687, -0.68684, -0.105717, -0.209876, 0.150845, 0.150845, 0.150845, 0.323986, 0.055931, 0.072995, 0.072181, 0.072181, 0.437788, 0.056661, 0.425001, 0.072995, 0.420845, 0.055361, 0.41816, 0.316059, 0.316059, 0.124563, 0.124563, 0.124563]"
S(=O)(=O)(N[NH+]=Cc1[n+]([O-])cccc1)Cc1ccccc1,"[1.225402, -0.572624, -0.576337, -0.388162, 0.038657, 0.07138, 0.055032, 0.356179, -0.609, -0.054713, -0.071094, -0.067228, -0.131247, -0.388181, 0.116522, -0.149216, -0.092566, -0.094885, -0.086821, -0.151361, 0.386921, 0.336549, 0.193296, 0.172824, 0.161296, 0.144309, 0.180803, 0.206206, 0.206481, 0.127067, 0.112113, 0.111821, 0.108681, 0.121894]"
O=C(Nc1nc2ccccc2s1)C(c1ccccc1)n1cnnn1,"[-0.51703, 0.540848, -0.392195, 0.360226, -0.507054, 0.193382, -0.167085, -0.096304, -0.101601, -0.125593, -0.029231, -0.003246, -0.084582, 0.045159, -0.140327, -0.083738, -0.093471, -0.083738, -0.140327, 0.128341, 0.107086, -0.335744, -0.125501, -0.159981, 0.39043, 0.127823, 0.112082, 0.110783, 0.127463, 0.173506, 0.124394, 0.11227, 0.11216, 0.11227, 0.124394, 0.184129]"
Cc1cc(C)cc(N2CCC(C(=O)Nc3nccs3)=C2O)c1,"[-0.371516, 0.185367, -0.26225, 0.185367, -0.371516, -0.286098, 0.205933, -0.156245, -0.004224, -0.119576, -0.357446, 0.524753, -0.625315, -0.397806, 0.348991, -0.524601, 0.043934, -0.263024, 0.03846, 0.440352, -0.465452, -0.286098, 0.118543, 0.118543, 0.118543, 0.111735, 0.118543, 0.118543, 0.118543, 0.125782, 0.088957, 0.088957, 0.091167, 0.091167, 0.36505, 0.119057, 0.173455, 0.42564, 0.125782]"
CS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nn1,"[-0.554068, 1.198168, -0.678393, -0.692055, -0.029687, -0.046382, -0.175418, 0.373712, -0.36927, 0.244858, -0.185677, -0.061377, -0.11996, -0.114023, 0.761427, -0.251222, -0.257265, -0.260712, -0.189446, -0.305291, -0.171547, 0.215105, 0.215105, 0.215105, 0.161717, 0.172273, 0.361985, 0.141439, 0.123451, 0.12507, 0.152379]"
CCOC(=O)C(O)(c1cccn1C)C(F)(F)F,"[-0.363792, 0.121121, -0.267983, 0.569812, -0.559611, 0.00945, -0.547072, 0.007312, -0.238266, -0.223026, -0.094745, 0.060694, -0.231771, 0.704342, -0.237828, -0.237828, -0.237828, 0.121441, 0.121441, 0.121441, 0.082079, 0.082079, 0.44428, 0.146704, 0.138844, 0.136944, 0.123921, 0.123921, 0.123921]"
CCc1nc(C)c(Br)c(C(=O)[O-])c1C,"[-0.315033, -0.138269, 0.213943, -0.428506, 0.272476, -0.402968, -0.030455, -0.096355, -0.101758, 0.702621, -0.803369, -0.799601, 0.048183, -0.362707, 0.097424, 0.097424, 0.097424, 0.092577, 0.092577, 0.129244, 0.129244, 0.129244, 0.125546, 0.125546, 0.125546]"
O=C1CCn2c(CNc3ccc(Br)cc3)ccc21,"[-0.628933, 0.454513, -0.273344, -0.00545, -0.039021, 0.142223, -0.032126, -0.38506, 0.236459, -0.20701, -0.128791, 0.073723, -0.17983, -0.132437, -0.201911, -0.240866, -0.169156, -0.045545, 0.134297, 0.134297, 0.096419, 0.096419, 0.094227, 0.094227, 0.334296, 0.12131, 0.126014, 0.126014, 0.12131, 0.140905, 0.142829]"
CCC(C)n1c(=O)n(CC)c(=O)c2c1nc(N)n2C,"[-0.321858, -0.137889, 0.196849, -0.393914, -0.201285, 0.597254, -0.634003, -0.233985, 0.048564, -0.351746, 0.483307, -0.645926, -0.201896, 0.293889, -0.635325, 0.516298, -0.694513, -0.019195, -0.210047, 0.102696, 0.102696, 0.102696, 0.081882, 0.081882, 0.061938, 0.121179, 0.121179, 0.121179, 0.081848, 0.081848, 0.114837, 0.114837, 0.114837, 0.386763, 0.386763, 0.122121, 0.122121, 0.122121]"
O1c2c(cccc2)OC[C@@]1(C1=NCCN1)C1=CCCC1,"[-0.308231, 0.143026, 0.145973, -0.196948, -0.113465, -0.116249, -0.190537, -0.236244, -0.02659, 0.157253, 0.348755, -0.589923, 0.016114, 0.012348, -0.426394, -0.016599, -0.121495, -0.120297, -0.106352, -0.164262, 0.135395, 0.110048, 0.110048, 0.137262, 0.106005, 0.106005, 0.079416, 0.079416, 0.070997, 0.070997, 0.325789, 0.11691, 0.076635, 0.076635, 0.071064, 0.071064, 0.083217, 0.083217]"
COc1c(O)cc2c(c1O)C1OC(CO)CC(O)C1OC2=O,"[-0.13012, -0.220978, 0.018177, 0.252024, -0.505072, -0.250008, -0.092889, -0.09942, 0.209275, -0.4713, 0.121954, -0.321159, 0.15266, 0.064534, -0.617519, -0.263619, 0.207413, -0.629566, 0.05681, -0.30467, 0.624427, -0.629682, 0.102808, 0.102808, 0.102808, 0.466958, 0.152122, 0.431601, 0.073929, 0.052156, 0.075644, 0.075644, 0.39158, 0.110104, 0.110104, 0.057518, 0.436028, 0.086917]"
CCCC1(CC(=O)NC2CCOC2=O)OCCO1,"[-0.325541, -0.053847, -0.264023, 0.483988, -0.422167, 0.622772, -0.677198, -0.424631, 0.061149, -0.213058, 0.073916, -0.294646, 0.60116, -0.617223, -0.378386, 0.044304, 0.044304, -0.378386, 0.099599, 0.099599, 0.099599, 0.064356, 0.064356, 0.102021, 0.102021, 0.153594, 0.153594, 0.358309, 0.116134, 0.117138, 0.117138, 0.086249, 0.086249, 0.07439, 0.07439, 0.07439, 0.07439]"
Brc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"[0.00949, 0.289872, -0.470842, -0.047769, 0.542691, -0.66803, -0.358807, 0.287077, -0.484556, 0.286546, -0.143304, 0.238477, -0.349204, 0.112431, 0.061519, -0.621726, 0.112431, -0.62192, 0.125867, -0.580482, 0.407372, 0.137094, 0.078898, 0.072009, 0.071824, 0.071824, 0.428159, 0.072009, 0.446273, 0.091429, 0.403347]"
CC(C)Oc1ncc(OC2CC2)cc1I,"[-0.403761, 0.302044, -0.396166, -0.303801, 0.369109, -0.410784, -0.002452, 0.204278, -0.275233, 0.165605, -0.266411, -0.267244, -0.191048, -0.073789, -0.065007, 0.114306, 0.121628, 0.125879, 0.037199, 0.121248, 0.118244, 0.118749, 0.117784, 0.080494, 0.123685, 0.130323, 0.123611, 0.132285, 0.149226]"
CCn1c(=O)nc(N)c2c(-c3ccc(OC)cc3)csc12,"[-0.355187, 0.032918, -0.134743, 0.660929, -0.731226, -0.700326, 0.519523, -0.606829, -0.213039, 0.063104, 0.027476, -0.113417, -0.224101, 0.265894, -0.247004, -0.132966, -0.224101, -0.113417, -0.251743, 0.079558, 0.12725, 0.116547, 0.116547, 0.116547, 0.090637, 0.090637, 0.362968, 0.362968, 0.121271, 0.133724, 0.107429, 0.107429, 0.107429, 0.133724, 0.121271, 0.182317]"
O=C1O[C@@](OC)(CCC)c2c1c(C)c(O)c(O)c2,"[-0.611184, 0.627455, -0.39943, 0.42326, -0.340954, -0.117088, -0.261642, -0.058202, -0.322219, -0.0326, -0.199084, 0.09673, -0.35612, 0.134075, -0.51148, 0.244378, -0.502299, -0.255252, 0.103227, 0.103227, 0.103227, 0.112494, 0.112494, 0.068977, 0.068977, 0.101191, 0.101191, 0.101191, 0.125815, 0.125815, 0.125815, 0.448375, 0.472092, 0.167545]"
CCS(=O)(=O)N1CCC2(CN(c3cnn(C)c3)C(=O)C[NH+]2C)C1,"[-0.296076, -0.280499, 1.200672, -0.648459, -0.648459, -0.311506, 0.005803, -0.23671, 0.199743, -0.121263, -0.14256, 0.08064, -0.087343, -0.426614, 0.250865, -0.265028, -0.16944, 0.518463, -0.621474, -0.198149, 0.001953, -0.25544, -0.096073, 0.120805, 0.120805, 0.120805, 0.171334, 0.171334, 0.081127, 0.081127, 0.132086, 0.132086, 0.133996, 0.133996, 0.155148, 0.135261, 0.135261, 0.135261, 0.169546, 0.183035, 0.183035, 0.349768, 0.159903, 0.159903, 0.159903, 0.110715, 0.110715]"
COc1cc(OC)c(C(C(=O)[O-])[NH+](C)C)c(OC)c1,"[-0.130432, -0.23247, 0.337577, -0.414845, 0.270433, -0.19094, -0.131612, -0.235864, -0.038606, 0.681636, -0.799462, -0.783041, 0.062558, -0.226085, -0.226085, 0.270433, -0.19094, -0.131612, -0.414845, 0.110166, 0.110166, 0.110166, 0.146318, 0.110078, 0.110078, 0.110078, 0.121369, 0.326034, 0.1322, 0.1322, 0.1322, 0.1322, 0.1322, 0.1322, 0.110078, 0.110078, 0.110078, 0.146318]"
CC(C)c1ocnc1C[NH+]1CCOCC1CC(=O)c1ccccc1,"[-0.373188, 0.062272, -0.356596, 0.135379, -0.163182, 0.219286, -0.47351, 0.055228, -0.093552, -0.024994, -0.066117, 0.046085, -0.306606, -0.003774, 0.098692, -0.346251, 0.5139, -0.529673, -0.054096, -0.095741, -0.099494, -0.065372, -0.094829, -0.09633, 0.119425, 0.119542, 0.11814, 0.083666, 0.112188, 0.116553, 0.11186, 0.156731, 0.142635, 0.140257, 0.323035, 0.107009, 0.129915, 0.073739, 0.100039, 0.108976, 0.080018, 0.103301, 0.147367, 0.157426, 0.100366, 0.118583, 0.111918, 0.117626, 0.112147]"
O1C(c2ccccc2)(c2ccccc2)[C@H](O)[C@@H](CC[NH+](CC)CC)C1,"[-0.347807, 0.158039, 0.024771, -0.142315, -0.088024, -0.109899, -0.097207, -0.137998, 0.021712, -0.131954, -0.09426, -0.109982, -0.091429, -0.148317, 0.166082, -0.607241, -0.050105, -0.186856, -0.040795, -0.028572, 0.012747, -0.363372, 0.014884, -0.359705, 0.034453, 0.107021, 0.105204, 0.10604, 0.10848, 0.108805, 0.108774, 0.107247, 0.106171, 0.105866, 0.11603, 0.054698, 0.414272, 0.079003, 0.105995, 0.097342, 0.118071, 0.107608, 0.330418, 0.101623, 0.108369, 0.120233, 0.135955, 0.121519, 0.104255, 0.10835, 0.13042, 0.127453, 0.115537, 0.066633, 0.075757]"
S(=O)(=O)(N1C(c2ccccc2)C[NH+](C)CC1)c1cc(C#N)ccc1,"[1.146088, -0.590779, -0.623696, -0.350886, 0.082199, 0.054686, -0.12759, -0.09253, -0.105437, -0.092044, -0.146768, -0.099675, 0.042967, -0.242377, -0.059736, -0.04694, -0.112925, -0.087763, 0.045835, 0.320231, -0.490095, -0.067436, -0.070248, -0.039792, 0.086562, 0.110586, 0.108903, 0.106856, 0.10754, 0.114961, 0.136599, 0.125932, 0.342341, 0.142671, 0.151073, 0.143546, 0.141352, 0.127357, 0.097929, 0.117499, 0.163716, 0.156124, 0.139617, 0.133546]"
CC(=O)C(C)n1c(S(=O)(=O)CC(N)=O)nc2ccccc12,"[-0.482994, 0.538836, -0.525659, 0.029037, -0.372232, -0.05496, 0.090997, 1.119201, -0.594417, -0.594417, -0.478018, 0.708963, -0.679066, -0.709144, -0.46806, 0.161285, -0.155796, -0.102224, -0.087318, -0.167674, 0.099569, 0.164095, 0.164095, 0.164095, 0.11838, 0.133666, 0.133666, 0.133666, 0.223921, 0.223921, 0.387791, 0.387791, 0.130949, 0.111602, 0.117208, 0.12924]"
Brc1nc([N+]([O-])=O)nn1Cc1ccc(Cl)cc1,"[0.034672, 0.263978, -0.476262, 0.285399, 0.570386, -0.377646, -0.384183, -0.301158, 0.158001, -0.108332, 0.061846, -0.117958, -0.154668, 0.154237, -0.147552, -0.154668, -0.117958, 0.143601, 0.143601, 0.12005, 0.142283, 0.142283, 0.12005]"
COc1ccc2c(c1)cc(I)n2CC#N,"[-0.126912, -0.257508, 0.242752, -0.217241, -0.164721, 0.087938, 0.064985, -0.289045, -0.291157, 0.065421, -0.035379, -0.055204, -0.09422, 0.350623, -0.511283, 0.103877, 0.103877, 0.103877, 0.128712, 0.135271, 0.135594, 0.160633, 0.179555, 0.179555]"
O=C(c1ccccc1)C1C(c2ccccc2)[NH+](C(C)(C)C)C1,"[-0.51951, 0.465464, -0.045707, -0.110404, -0.090867, -0.077818, -0.094913, -0.107731, -0.169565, 0.093521, 0.040154, -0.132182, -0.094377, -0.084876, -0.090547, -0.133159, -0.107538, 0.36397, -0.417939, -0.424978, -0.429216, -0.034604, 0.12658, 0.114736, 0.111872, 0.117106, 0.117387, 0.114368, 0.115591, 0.125497, 0.111811, 0.108848, 0.109841, 0.128575, 0.337667, 0.134997, 0.115113, 0.134027, 0.117174, 0.136853, 0.142717, 0.136739, 0.131038, 0.136239, 0.139464, 0.138582]"
O=C1COC(c2ccccc2)N1Cc1ccccc1,"[-0.653118, 0.523965, -0.074225, -0.332044, 0.242968, -0.005653, -0.127837, -0.091244, -0.098038, -0.091244, -0.127837, -0.213912, -0.04136, 0.065883, -0.144953, -0.092165, -0.10138, -0.092165, -0.144953, 0.118748, 0.118748, 0.058544, 0.113723, 0.11123, 0.108105, 0.11123, 0.113723, 0.099753, 0.099753, 0.109638, 0.109188, 0.108105, 0.109188, 0.109638]"
Cc1nn(CC([NH3+])(C#N)c2ccccc2)c(C)c1Br,"[-0.38037, 0.233095, -0.42313, 0.097321, -0.157813, 0.230331, -0.493544, 0.266528, -0.418906, -0.011923, -0.122195, -0.076545, -0.082287, -0.076545, -0.122195, 0.16129, -0.395957, -0.15088, -0.067137, 0.134345, 0.134345, 0.134345, 0.161144, 0.161144, 0.416964, 0.416964, 0.416964, 0.12552, 0.115008, 0.111592, 0.115008, 0.12552, 0.140667, 0.140667, 0.140667]"
O=C(NC1CCC12CC[NH+](Cc1ccsc1)CC2)c1cnccn1,"[-0.66177, 0.528453, -0.40427, 0.136465, -0.188796, -0.199437, 0.097811, -0.209955, -0.03154, -0.00752, -0.082071, 0.054072, -0.176018, -0.187139, 0.105515, -0.24148, -0.03154, -0.209955, 0.08064, 0.048251, -0.327524, 0.068615, 0.059734, -0.304318, 0.338597, 0.064694, 0.096742, 0.096742, 0.089191, 0.089191, 0.105008, 0.105008, 0.112121, 0.112121, 0.321245, 0.132409, 0.132409, 0.149627, 0.165627, 0.177253, 0.112121, 0.112121, 0.105008, 0.105008, 0.122829, 0.117467, 0.121242]"
O=C1C(OC)=C[C@]23c4c(cc(OC)c(OC)c4)C[C@H]([N@H+](C)CC2)C3=C1,"[-0.577064, 0.432078, 0.11725, -0.223993, -0.128978, -0.236245, 0.096908, -0.010122, 0.060116, -0.268327, 0.152012, -0.188442, -0.133186, 0.151255, -0.24266, -0.125326, -0.249508, -0.218082, 0.068937, 0.013873, -0.254071, -0.035192, -0.20049, 0.081231, -0.266754, 0.116709, 0.109415, 0.108305, 0.147728, 0.137178, 0.113778, 0.103315, 0.102312, 0.092616, 0.097495, 0.101649, 0.14207, 0.120971, 0.126035, 0.129696, 0.34165, 0.148889, 0.147952, 0.154608, 0.106836, 0.133966, 0.110596, 0.131934, 0.159076]"
O=S1(=O)c2cc(F)ccc2-c2ccc(F)cc21,"[-0.632428, 1.12332, -0.632428, -0.117057, -0.196195, 0.307134, -0.160298, -0.196985, -0.083605, 0.026899, 0.026899, -0.083605, -0.196985, 0.307134, -0.160298, -0.196195, -0.117057, 0.182803, 0.163635, 0.144436, 0.144436, 0.163635, 0.182803]"
[O-][N+](=O)c1cc(C(=NN=C(C)C)[C@]23C[N@H+]4C[N@H+](C[N@H+](C4)C2)C3)ccc1,"[-0.414139, 0.599688, -0.422188, 0.056817, -0.15449, 0.028079, 0.177655, -0.190415, -0.368371, 0.432869, -0.435077, -0.436764, 0.035197, -0.143682, 0.032257, -0.012732, 0.026819, -0.025904, 0.036577, -0.016719, -0.142392, -0.140288, -0.079697, -0.067659, -0.104481, 0.163539, 0.128415, 0.14938, 0.149497, 0.149614, 0.143423, 0.149828, 0.148637, 0.164052, 0.390283, 0.186869, 0.190587, 0.395084, 0.191961, 0.196276, 0.394233, 0.191236, 0.186004, 0.161184, 0.156505, 0.142313, 0.176221, 0.143012, 0.135883, 0.145002]"
c1nc(SCCC2OCCO2)cc(N2CCCCC2)n1,"[0.286992, -0.502115, 0.273841, -0.102384, -0.119472, -0.235712, 0.37644, -0.37798, 0.039808, 0.039808, -0.37798, -0.362116, 0.381203, -0.106574, -0.022624, -0.14607, -0.119804, -0.14607, -0.022624, -0.538294, 0.086984, 0.097364, 0.097364, 0.108817, 0.108817, 0.045122, 0.077267, 0.077267, 0.077267, 0.077267, 0.155874, 0.074802, 0.074802, 0.083558, 0.083558, 0.069439, 0.069439, 0.083558, 0.083558, 0.074802, 0.074802]"
O=c1n(C2[NH+]3C(C(O)CCC3)CC(=O)C2)cnc2c1cccc2,"[-0.576626, 0.5133, -0.182059, 0.206302, -0.101352, 0.075692, 0.209457, -0.633602, -0.218804, -0.140686, -0.04019, -0.329559, 0.59062, -0.552932, -0.367691, 0.220986, -0.464928, 0.238804, -0.133794, -0.070556, -0.094447, -0.048149, -0.163879, 0.138285, 0.329624, 0.132782, 0.056978, 0.456417, 0.096763, 0.10178, 0.10648, 0.101669, 0.118219, 0.126103, 0.173002, 0.131471, 0.166227, 0.189994, 0.144744, 0.11637, 0.123211, 0.122936, 0.131037]"
O=C(NC(OCCF)(C(F)(F)F)C(F)(F)F)c1ccccc1,"[-0.594703, 0.565867, -0.46412, 0.08146, -0.263704, -0.005609, 0.092795, -0.203762, 0.690292, -0.2191, -0.2191, -0.2191, 0.690292, -0.2191, -0.2191, -0.2191, -0.061934, -0.102874, -0.09243, -0.073505, -0.09243, -0.102874, 0.338693, 0.084128, 0.084128, 0.073055, 0.073055, 0.126915, 0.116646, 0.11165, 0.116646, 0.126915]"
CC(C)(C)OC(=O)n1nc(COC2CCCCO2)c2cccnc12,"[-0.436509, 0.453963, -0.437471, -0.422656, -0.336534, 0.716309, -0.61321, -0.097915, -0.35175, 0.187952, 0.013024, -0.342153, 0.363622, -0.23136, -0.100741, -0.166793, 0.086631, -0.371671, -0.096439, -0.025468, -0.15735, 0.117608, -0.397682, 0.281709, 0.130189, 0.130189, 0.130189, 0.130189, 0.130189, 0.130189, 0.130189, 0.130189, 0.130189, 0.095555, 0.095555, 0.018367, 0.10179, 0.10179, 0.071736, 0.071736, 0.075045, 0.075045, 0.058748, 0.058748, 0.130586, 0.134552, 0.103932]"
C[NH2+]C(CO)c1ccc(C(Cl)(Cl)Cl)cc1,"[-0.200305, -0.169041, 0.061332, 0.070204, -0.611583, 0.039187, -0.129236, -0.098842, -0.016041, 0.303817, -0.122981, -0.122981, -0.122981, -0.098842, -0.129236, 0.136819, 0.136819, 0.136819, 0.358227, 0.358227, 0.106194, 0.072527, 0.072527, 0.445298, 0.138245, 0.12379, 0.12379, 0.138245]"
CC1(C)CC1(C(=O)[O-])c1ccc(Br)cc1,"[-0.37848, 0.220587, -0.375311, -0.316462, -0.097558, 0.707085, -0.839926, -0.816785, 0.080887, -0.109836, -0.146519, 0.106855, -0.163222, -0.144133, -0.123225, 0.110362, 0.110362, 0.110362, 0.110362, 0.110362, 0.110362, 0.120936, 0.120936, 0.117347, 0.128654, 0.128654, 0.117347]"
[O-]N(c1cc2c(cc1)-c1c(cccc1)C2)C(=O)OC,"[-0.855203, -0.006305, 0.150977, -0.232893, 0.083834, -0.015017, -0.123884, -0.211166, 0.005836, 0.071342, -0.15842, -0.11461, -0.109734, -0.146078, -0.214284, 0.627818, -0.695795, -0.282512, -0.112433, 0.123272, 0.115359, 0.120742, 0.113323, 0.101698, 0.102338, 0.110142, 0.116086, 0.116147, 0.101308, 0.103717, 0.114394]"
O=C(CCc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,"[-0.67312, 0.545351, -0.260607, -0.181241, 0.232271, -0.388024, 0.105364, -0.163716, 0.775114, -0.25925, -0.246451, -0.255074, -0.093359, 0.068271, -0.07484, -0.150639, -0.060824, 0.046411, -0.360271, 0.053214, -0.07249, 0.12359, 0.12359, 0.099999, 0.099999, 0.116837, 0.166428, 0.095815, 0.095815, 0.075052, 0.075052, 0.075052, 0.075052, 0.095815, 0.095815]"
COC(=O)C1(OC)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,"[-0.132469, -0.221179, 0.525324, -0.554586, 0.322223, -0.311321, -0.125228, -0.328542, 0.221909, -0.619204, 0.024811, -0.42838, 0.672923, -0.490296, -0.741051, 0.097239, 0.145584, -0.593525, 0.156341, -0.626087, 0.057648, -0.624733, -0.348027, 0.120191, 0.120191, 0.120191, 0.107042, 0.107042, 0.107042, 0.126782, 0.126782, 0.055317, 0.422545, 0.085651, 0.354811, 0.1592, 0.1592, 0.1592, 0.064446, 0.061671, 0.433459, 0.044717, 0.423682, 0.060759, 0.060759, 0.439945]"
O=C(C1CCCO1)N1CCCC1(c1ccccc1)C(F)(F)F,"[-0.599247, 0.452992, 0.089438, -0.177916, -0.14987, 0.075705, -0.357263, -0.206135, -0.012879, -0.123863, -0.183271, 0.036015, 0.03587, -0.133415, -0.088364, -0.100589, -0.088364, -0.133415, 0.719191, -0.246677, -0.246677, -0.246677, 0.086193, 0.096321, 0.096321, 0.090193, 0.090193, 0.058202, 0.058202, 0.082426, 0.082426, 0.095261, 0.095261, 0.108328, 0.108328, 0.102634, 0.111009, 0.110467, 0.111009, 0.102634]"
C[NH+](C)CCOC(=O)C1CC2=C(CCCC2(C)C)CC1C(=O)[O-],"[-0.246255, 0.069995, -0.246255, -0.095657, 0.063377, -0.308104, 0.639504, -0.612643, -0.130577, -0.1643, -0.034322, 0.031366, -0.156595, -0.121481, -0.173772, 0.196114, -0.382749, -0.382749, -0.171917, -0.128597, 0.682628, -0.827968, -0.72331, 0.143787, 0.143787, 0.143787, 0.28858, 0.143787, 0.143787, 0.143787, 0.134123, 0.134123, 0.094945, 0.094945, 0.097604, 0.088166, 0.088166, 0.076696, 0.076696, 0.067618, 0.067618, 0.072224, 0.072224, 0.10636, 0.10636, 0.10636, 0.10636, 0.10636, 0.10636, 0.084399, 0.084399, 0.100865]"
[O-]C(=O)[C@@H]([NH3+])CC1=CCC[C@H](C)c2c1c(=O)[nH]o2,"[-0.805448, 0.676233, -0.78162, 0.047894, -0.434838, -0.214209, 0.086858, -0.166734, -0.110486, -0.142679, 0.003157, -0.354607, 0.226112, -0.238419, 0.519621, -0.638533, -0.302181, -0.107892, 0.113418, 0.402089, 0.382308, 0.36561, 0.106259, 0.105077, 0.112407, 0.086556, 0.081602, 0.084532, 0.080277, 0.095132, 0.11394, 0.111945, 0.118826, 0.377799]"
CC(C[NH3+])n1cc(I)cn1,"[-0.400176, 0.107266, -0.004688, -0.427645, 0.156544, -0.097434, -0.079901, -0.06367, -0.025622, -0.384426, 0.135773, 0.135773, 0.135773, 0.096086, 0.103519, 0.103519, 0.398296, 0.398296, 0.398296, 0.166251, 0.14817]"
C[NH2+]CC(=O)c1nc2cc(Br)ccc2o1,"[-0.208958, -0.118832, -0.152701, 0.399186, -0.440802, 0.278279, -0.430097, 0.158088, -0.187567, 0.108955, -0.122762, -0.111841, -0.157199, 0.190558, -0.184179, 0.139463, 0.139463, 0.139463, 0.363779, 0.363779, 0.17742, 0.17742, 0.168168, 0.146311, 0.164603]"
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]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CC=CC3)n2)cc1,"[-0.526893, 0.324733, 0.027687, -0.099119, -0.120774, 0.064538, 0.176561, -0.24338, 0.10774, 0.180843, -0.20214, 0.345199, -0.47963, 0.488048, -0.472725, -0.090615, -0.129589, -0.125757, -0.125757, -0.129589, -0.399689, -0.120774, -0.099119, 0.138514, 0.128134, 0.200271, 0.226857, 0.102688, 0.089946, 0.089946, 0.113656, 0.113656, 0.089946, 0.089946, 0.128134, 0.138514]"
CCC(CC)(C[NH3+])Cc1ncc(C)c(OC)c1C,"[-0.328914, -0.144623, 0.114025, -0.144623, -0.328914, -0.024287, -0.435212, -0.247613, 0.223735, -0.44872, 0.040464, 0.017196, -0.36007, 0.16915, -0.264936, -0.126857, -0.020974, -0.356563, 0.10305, 0.10305, 0.10305, 0.078312, 0.078312, 0.078312, 0.078312, 0.10305, 0.10305, 0.10305, 0.103834, 0.103834, 0.393024, 0.393024, 0.393024, 0.096199, 0.096199, 0.096349, 0.12472, 0.12472, 0.12472, 0.103752, 0.103752, 0.103752, 0.125098, 0.125098, 0.125098]"
CCC(=O)Nc1cc(Cl)c(N)c(Br)c1Cl,"[-0.3025, -0.222517, 0.622961, -0.669584, -0.409257, 0.183372, -0.242851, 0.054305, -0.097108, 0.19867, -0.680172, -0.052561, -0.067362, 0.009144, -0.072692, 0.104435, 0.104435, 0.104435, 0.136438, 0.136438, 0.316091, 0.140207, 0.352836, 0.352836]"
NC(=O)C1CC[NH+](Cc2ccccc2)CC1c1ccccc1,"[-0.687805, 0.641258, -0.722148, -0.153944, -0.159425, -0.038888, -0.003144, -0.095941, 0.060686, -0.148961, -0.090591, -0.099702, -0.090591, -0.148961, -0.079707, -0.044333, 0.069684, -0.150616, -0.094425, -0.10982, -0.094425, -0.150616, 0.38536, 0.38536, 0.114042, 0.106058, 0.106058, 0.119814, 0.119814, 0.314432, 0.132969, 0.132969, 0.125354, 0.110499, 0.108357, 0.110499, 0.125354, 0.127978, 0.127978, 0.084213, 0.116264, 0.107211, 0.108357, 0.107211, 0.116264]"
[O-][N+](=O)N=C(NN=Cc1oc(-c2cc([N+]([O-])=O)ccc2)cc1)N,"[-0.554528, 0.753487, -0.491975, -0.591922, 0.610769, -0.262193, -0.192672, -0.021509, 0.178686, -0.191429, 0.185292, 0.036332, -0.146516, 0.055716, 0.600974, -0.421966, -0.425209, -0.119995, -0.073713, -0.083236, -0.214647, -0.202199, -0.652755, 0.376552, 0.155349, 0.151432, 0.140237, 0.133265, 0.127008, 0.17011, 0.162363, 0.412898, 0.395994]"
c1nc2ccc(C(C3CCC3)[NH+]3CCC[NH2+]CC3)cc2o1,"[0.263163, -0.488568, 0.133274, -0.134216, -0.154309, 0.046423, 0.026912, -0.027631, -0.164546, -0.122264, -0.164546, -0.046404, -0.044416, -0.184045, -0.016848, -0.207304, -0.039142, -0.080515, -0.228604, 0.182521, -0.189635, 0.163425, 0.137012, 0.13703, 0.132252, 0.080106, 0.082102, 0.082102, 0.073996, 0.073996, 0.082102, 0.082102, 0.301359, 0.122176, 0.122176, 0.126055, 0.126055, 0.112856, 0.112856, 0.380777, 0.380777, 0.134495, 0.134495, 0.143907, 0.143907, 0.17258]"
CC(C)(C)C(Nc1cccnc1)n1nnc2ccccc12,"[-0.386658, 0.212711, -0.386658, -0.386658, 0.156149, -0.439493, 0.197573, -0.1436, -0.125543, 0.059697, -0.415861, -0.009268, 0.028046, -0.095907, -0.362618, 0.122436, -0.13648, -0.105612, -0.077647, -0.170633, 0.071153, 0.114068, 0.114068, 0.114068, 0.114068, 0.114068, 0.114068, 0.114068, 0.114068, 0.114068, 0.092562, 0.305299, 0.142005, 0.125795, 0.088646, 0.100049, 0.132922, 0.116125, 0.117861, 0.146994]"
COC(=O)C(C#N)c1cn(C(=O)OC)c2ccccc12,"[-0.129781, -0.245755, 0.623363, -0.555429, -0.167076, 0.356403, -0.494036, -0.022909, -0.067497, -0.143703, 0.703587, -0.629491, -0.239279, -0.128348, 0.140859, -0.187676, -0.085879, -0.1161, -0.13088, -0.028192, 0.118809, 0.118809, 0.118809, 0.202227, 0.153613, 0.119729, 0.119729, 0.119729, 0.128614, 0.10911, 0.110607, 0.128032]"
O=c1nc2n(C)nc(/C(=C/c3ccccc3)C)nc-2c(=O)n1C,"[-0.648554, 0.676244, -0.618742, 0.288426, 0.244199, -0.272669, -0.271062, 0.312871, 0.049989, -0.175799, 0.113217, -0.147001, -0.096339, -0.109508, -0.096339, -0.147001, -0.358968, -0.295332, 0.079319, 0.500949, -0.572341, -0.165238, -0.206148, 0.15642, 0.15642, 0.15642, 0.12441, 0.11338, 0.108597, 0.105978, 0.108597, 0.11338, 0.127464, 0.127464, 0.127464, 0.129945, 0.129945, 0.129945]"
O=S1(=O)c2cccc3cccc(c23)N1CC1(CO)COC1,"[-0.593853, 1.177398, -0.616443, -0.145904, -0.050344, -0.094039, -0.104471, 0.094859, -0.185262, -0.063929, -0.198635, 0.154824, -0.038545, -0.284514, -0.046552, 0.034226, 0.073626, -0.603752, 0.016996, -0.385699, 0.017321, 0.142708, 0.128215, 0.132602, 0.118536, 0.118638, 0.133361, 0.100455, 0.097791, 0.059078, 0.061542, 0.437688, 0.083696, 0.070211, 0.077814, 0.080357]"
COC(=O)C1CC(=O)OC1c1ccccc1OC,"[-0.134234, -0.244693, 0.629824, -0.590881, -0.174007, -0.310186, 0.685366, -0.640201, -0.314416, 0.169932, -0.083102, -0.118694, -0.119419, -0.068346, -0.217681, 0.225384, -0.256743, -0.131141, 0.11488, 0.11488, 0.11488, 0.155153, 0.170176, 0.170176, 0.065367, 0.122932, 0.107407, 0.112766, 0.133599, 0.103674, 0.103674, 0.103674]"
Cn1c(O)c(-c2nc3ccccc3c(=O)[nH]2)c(=O)c2ccccc12,"[-0.240994, -0.067363, 0.43895, -0.468336, -0.380427, 0.464615, -0.550419, 0.255225, -0.172299, -0.053184, -0.102443, -0.075541, -0.147621, 0.582782, -0.671656, -0.403896, 0.425099, -0.664137, -0.117929, -0.074964, -0.115067, -0.050963, -0.192487, 0.16622, 0.144296, 0.144296, 0.144296, 0.449594, 0.126589, 0.120204, 0.120346, 0.112481, 0.377899, 0.108142, 0.118377, 0.11464, 0.135676]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)Nc1ncc[nH]1,"[1.324336, -1.01052, -1.01052, -1.001435, -0.348111, 1.324336, -1.01052, -1.01052, -1.001435, -0.417891, 0.463909, -0.595263, -0.092343, -0.139294, -0.316728, 0.052494, 0.260297, 0.103028, 0.114756, 0.311427]"
CC(C)C(c1ccccc1S(N)(=O)=O)C(C)O,"[-0.373383, 0.111381, -0.373383, -0.141072, 0.100275, -0.132099, -0.062196, -0.093499, -0.085336, -0.173618, 1.282888, -0.802129, -0.674851, -0.674851, 0.2964, -0.420718, -0.633408, 0.111958, 0.111958, 0.111958, 0.051185, 0.111958, 0.111958, 0.111958, 0.064071, 0.119155, 0.117098, 0.116795, 0.108296, 0.40845, 0.40845, 0.041041, 0.118001, 0.118001, 0.118001, 0.389309]"
C[NH+](C)CCOc1ccc(C#N)c(C(=O)[O-])c1F,"[-0.246573, 0.08122, -0.246573, -0.075662, 0.017172, -0.21332, 0.172953, -0.189353, -0.095001, 0.010489, 0.336495, -0.534708, -0.153561, 0.718042, -0.79896, -0.786421, 0.15639, -0.122356, 0.145289, 0.145289, 0.145289, 0.337489, 0.145289, 0.145289, 0.145289, 0.126659, 0.126659, 0.103905, 0.103905, 0.159308, 0.140069]"
O=CN(c1cc2c(cc1)C[C@@H]1[N@H+](CC3CC3)CC[C@@]2(C)[C@H]1C)C,"[-0.637672, 0.387191, -0.066953, 0.1489, -0.226745, 0.008253, 0.05314, -0.130863, -0.202673, -0.235079, 0.088254, -0.039454, -0.063383, -0.038365, -0.229576, -0.238585, -0.036438, -0.194319, 0.127214, -0.382489, -0.025309, -0.370411, -0.220881, 0.091601, 0.125912, 0.120629, 0.130045, 0.112767, 0.12138, 0.09216, 0.317734, 0.129255, 0.109951, 0.106322, 0.115498, 0.118151, 0.114581, 0.118424, 0.118396, 0.107813, 0.094222, 0.117497, 0.11685, 0.117838, 0.119678, 0.085653, 0.118862, 0.121329, 0.120826, 0.117605, 0.119339, 0.125923]"
COc1ccc(C2C=Cc3c(O)cc(O)cc3O2)cc1,"[-0.128368, -0.253316, 0.261954, -0.227378, -0.108417, -0.011627, 0.201148, -0.209454, -0.103215, -0.19239, 0.345939, -0.538961, -0.456457, 0.390586, -0.568717, -0.421846, 0.283352, -0.292158, -0.108417, -0.227378, 0.105671, 0.105671, 0.105671, 0.129659, 0.110478, 0.065458, 0.127767, 0.108164, 0.464848, 0.169817, 0.47948, 0.152299, 0.110478, 0.129659]"
CC(C(=O)[O-])C1=NC2CCCN=C2N1CC(O)C[NH3+],"[-0.319584, -0.152857, 0.693299, -0.81397, -0.765177, 0.377251, -0.585572, 0.093037, -0.145472, -0.143269, 0.024697, -0.501809, 0.31651, -0.180151, -0.101514, 0.194706, -0.614094, -0.016095, -0.422879, 0.109408, 0.109408, 0.109408, 0.125493, 0.099551, 0.085541, 0.085541, 0.080469, 0.080469, 0.07143, 0.07143, 0.111191, 0.111191, 0.055297, 0.357615, 0.113148, 0.113148, 0.391068, 0.391068, 0.391068]"
CC(C)N(C1CCC1)S(=O)(=O)C=Cc1ccccc1,"[-0.391968, 0.233909, -0.391968, -0.372818, 0.151344, -0.190399, -0.119803, -0.190399, 1.198995, -0.667793, -0.667793, -0.33674, 0.006997, 0.081219, -0.13325, -0.095809, -0.085534, -0.095809, -0.13325, 0.116663, 0.116663, 0.116663, 0.052666, 0.116663, 0.116663, 0.116663, 0.036938, 0.089079, 0.089079, 0.076202, 0.076202, 0.089079, 0.089079, 0.190944, 0.132205, 0.121433, 0.113934, 0.108679, 0.113934, 0.121433]"
S=c1n2c3c([nH]1)ccc(OC)c3C[N@@H+](CC=C(C)C)[C@H](C)C2,"[-0.750631, 0.384505, -0.076091, 0.052723, 0.126472, -0.311811, -0.148399, -0.230667, 0.21208, -0.201951, -0.135961, -0.102671, -0.064253, -0.044175, -0.010898, -0.271776, 0.209187, -0.372884, -0.384638, 0.144241, -0.381496, -0.079227, 0.398479, 0.150488, 0.134177, 0.106984, 0.106333, 0.1159, 0.146079, 0.115909, 0.336207, 0.110868, 0.120976, 0.125411, 0.120007, 0.121899, 0.11968, 0.117974, 0.11951, 0.118443, 0.123188, 0.121262, 0.136658, 0.140012, 0.10136, 0.130519]"
Clc1ccc(N2N=C3c4c(cccc4)N=C[C@H]3C2=O)cc1,"[-0.154715, 0.13989, -0.145704, -0.158474, 0.165218, -0.02808, -0.285254, 0.196677, -0.043604, 0.195293, -0.162465, -0.069683, -0.094138, -0.099075, -0.433671, 0.191962, -0.227448, 0.51132, -0.542695, -0.158474, -0.145704, 0.140752, 0.124849, 0.128003, 0.114679, 0.115893, 0.119492, 0.105375, 0.234183, 0.124849, 0.140752]"
Cc1cc(C)c(C(=O)CN2C=Nc3ccccc3S2(=O)=O)cc1C,"[-0.36845, 0.113744, -0.223122, 0.139068, -0.378394, -0.11599, 0.489064, -0.489035, -0.171674, -0.220562, 0.254401, -0.547775, 0.266487, -0.162515, -0.045034, -0.098556, -0.066985, -0.210549, 1.184569, -0.603935, -0.603935, -0.182142, 0.098572, -0.365123, 0.120046, 0.120046, 0.120046, 0.117954, 0.123787, 0.123787, 0.123787, 0.165146, 0.165146, 0.13373, 0.131474, 0.121255, 0.127706, 0.136871, 0.119577, 0.119173, 0.119173, 0.119173]"
CCOC(=O)N1CC[NH+](C(C)c2cnc3ccsc3c2)CC1,"[-0.365617, 0.133979, -0.308412, 0.689389, -0.700727, -0.231008, -0.048601, -0.062976, -0.042014, 0.115073, -0.39092, -0.014673, 0.059172, -0.425884, 0.214647, -0.198929, -0.135799, 0.055784, -0.025064, -0.116433, -0.070443, -0.037361, 0.119249, 0.119249, 0.119249, 0.068154, 0.068154, 0.108233, 0.108233, 0.133407, 0.133407, 0.315332, 0.126037, 0.135945, 0.135945, 0.135945, 0.108134, 0.150919, 0.177929, 0.16002, 0.133407, 0.133407, 0.108233, 0.108233]"
O=C1c2c(cccc2)CCC12OC2c1ccncc1,"[-0.538742, 0.414705, -0.099266, 0.115714, -0.161877, -0.042704, -0.113286, -0.073177, -0.163419, -0.200626, 0.130533, -0.329687, 0.056072, 0.11541, -0.183258, 0.112485, -0.439084, 0.111673, -0.183334, 0.122852, 0.113897, 0.119043, 0.111623, 0.105555, 0.106816, 0.106192, 0.108771, 0.106755, 0.133815, 0.098454, 0.097379, 0.140713]"
COc1cccc2c3c(c(=O)[nH]c12)CCC(C)(C)O3,"[-0.133664, -0.202645, 0.169276, -0.227099, -0.091026, -0.147709, -0.084589, 0.245072, -0.21628, 0.550855, -0.725936, -0.376789, 0.116773, -0.114309, -0.225246, 0.385812, -0.426036, -0.428449, -0.252459, 0.11443, 0.104168, 0.10354, 0.133363, 0.114997, 0.113946, 0.352331, 0.090786, 0.084935, 0.098833, 0.109035, 0.122465, 0.125704, 0.12862, 0.133163, 0.124076, 0.130053]"
CC1CCCCC1(C[NH3+])[NH+](C)C1CC[NH+](C)CC1,"[-0.371876, 0.004296, -0.162433, -0.125962, -0.11535, -0.241574, 0.155716, -0.083211, -0.4361, -0.057656, -0.273693, 0.110086, -0.226966, -0.031442, 0.026339, -0.24177, -0.031442, -0.226966, 0.120552, 0.120552, 0.120552, 0.083237, 0.087242, 0.087242, 0.07679, 0.07679, 0.084859, 0.084859, 0.114976, 0.114976, 0.147663, 0.147663, 0.401631, 0.401631, 0.401631, 0.283932, 0.162885, 0.162885, 0.162885, 0.097857, 0.129787, 0.129787, 0.124707, 0.124707, 0.344649, 0.141364, 0.141364, 0.141364, 0.124707, 0.124707, 0.129787, 0.129787]"
CCc1oc2c(c1-c1csc(NC)n1)CCCC2,"[-0.311383, -0.141826, 0.186457, -0.228048, 0.156334, -0.074642, -0.16675, 0.238021, -0.320901, -0.003053, 0.326585, -0.320535, -0.162316, -0.563101, -0.132907, -0.121095, -0.112842, -0.190702, 0.101942, 0.101942, 0.101942, 0.087668, 0.087668, 0.164077, 0.350975, 0.103246, 0.103246, 0.103246, 0.080626, 0.080626, 0.071944, 0.071944, 0.072918, 0.072918, 0.092886, 0.092886]"
C[NH2+]C(C#N)c1ccc(OC)c(Br)c1,"[-0.202441, -0.17967, 0.077451, 0.296083, -0.443634, -0.003458, -0.102546, -0.207235, 0.234838, -0.214852, -0.127813, 0.012264, -0.106087, -0.172152, 0.14541, 0.14541, 0.14541, 0.369092, 0.369092, 0.179896, 0.14462, 0.144559, 0.112316, 0.112316, 0.112316, 0.158817]"
ClC[C@]1(C)S(=O)(=O)[C@@H]2N(C(=O)/C2=C/C([O-])=O)[C@H]1C([O-])=O,"[-0.167553, -0.090944, 0.031602, -0.400285, 1.050443, -0.619377, -0.62357, -0.089189, -0.220862, 0.502081, -0.528711, -0.081011, -0.168914, 0.743751, -0.784564, -0.804153, -0.055275, 0.691821, -0.807365, -0.748336, 0.134644, 0.140372, 0.124842, 0.128909, 0.150485, 0.175148, 0.17911, 0.1369]"
CC1=CC(=O)NC([NH+]2CCN(c3ccccc3)CC2)N1,"[-0.420809, 0.404411, -0.495288, 0.623576, -0.725522, -0.492197, 0.363811, -0.122083, -0.056511, -0.048509, -0.204052, 0.180311, -0.216471, -0.083488, -0.150596, -0.083488, -0.216471, -0.048509, -0.056511, -0.409335, 0.150356, 0.150356, 0.150356, 0.166183, 0.384815, 0.131383, 0.32891, 0.127616, 0.127616, 0.092639, 0.092639, 0.116499, 0.1067, 0.1029, 0.1067, 0.116499, 0.092639, 0.092639, 0.127616, 0.127616, 0.365053]"
CCn1nc(C)c2c1CCc1cc(C(=O)[O-])sc1-2,"[-0.34345, 0.010946, 0.12754, -0.495573, 0.225745, -0.378447, -0.165964, 0.113878, -0.176193, -0.127896, 0.038375, -0.167373, -0.161362, 0.702317, -0.830733, -0.821234, 0.03175, -0.012031, 0.112934, 0.112934, 0.112934, 0.08829, 0.08829, 0.130023, 0.130023, 0.130023, 0.102099, 0.102099, 0.092796, 0.092796, 0.134462]"
CC(NC(=O)C1(O)Cc2ccccc2C1)C(C)(C)C[NH+](C)C,"[-0.393451, 0.160999, -0.404004, 0.488808, -0.659435, 0.264285, -0.620351, -0.25039, 0.065819, -0.154302, -0.111527, -0.111527, -0.154302, 0.065819, -0.25039, 0.15984, -0.405299, -0.405299, -0.115059, 0.087625, -0.251599, -0.251599, 0.124261, 0.124261, 0.124261, 0.064597, 0.314952, 0.43202, 0.113186, 0.113186, 0.113568, 0.104273, 0.104273, 0.113568, 0.113186, 0.113186, 0.123251, 0.123251, 0.123251, 0.123251, 0.123251, 0.123251, 0.117506, 0.117506, 0.312547, 0.147583, 0.147583, 0.147583, 0.147583, 0.147583, 0.147583]"
Cc1ncnc(C)c1-c1nc(CCC(=O)[O-])cs1,"[-0.416767, 0.366999, -0.483768, 0.295555, -0.483768, 0.366999, -0.416767, -0.17572, 0.191352, -0.454551, 0.242246, -0.157561, -0.274503, 0.752511, -0.873941, -0.822243, -0.277492, 0.062163, 0.142674, 0.142674, 0.142674, 0.09768, 0.142674, 0.142674, 0.142674, 0.094197, 0.094197, 0.113357, 0.113357, 0.190428]"
Cc1onc(N)c1S(=O)(=O)NCc1ccco1,"[-0.438339, 0.38525, -0.062271, -0.459699, 0.441209, -0.662942, -0.422636, 1.264453, -0.659794, -0.644662, -0.536069, -0.025153, 0.193045, -0.248028, -0.203034, 0.016328, -0.17257, 0.162397, 0.166069, 0.167587, 0.395231, 0.364932, 0.35612, 0.087261, 0.09604, 0.162465, 0.147455, 0.129358]"
Cc1c(Br)nc(Br)n1C,"[-0.380359, 0.118792, 0.092679, -0.085276, -0.551374, 0.258175, -0.047694, 0.009418, -0.227253, 0.137719, 0.137719, 0.137719, 0.133245, 0.133245, 0.133245]"
Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1,"[-0.382717, 0.1958, -0.153976, -0.070549, -0.142488, 1.218341, -0.658851, -0.658851, -0.59668, 0.400481, -0.428349, -0.428349, -0.216517, -0.036984, 0.201017, -0.390429, -0.378414, 0.092482, 0.04336, -0.235498, -0.070549, -0.153976, 0.12682, 0.12682, 0.12682, 0.129896, 0.12789, 0.364116, 0.127216, 0.127216, 0.127216, 0.127216, 0.127216, 0.127216, 0.123935, 0.123935, 0.172647, 0.135912, 0.135912, 0.135912, 0.12789, 0.129896]"
CC(=O)OC(NC(=O)CC#N)C(Cl)(Cl)Cl,"[-0.508369, 0.730254, -0.592372, -0.323866, 0.243188, -0.46855, 0.640938, -0.615416, -0.339537, 0.405614, -0.539569, 0.224961, -0.09613, -0.09613, -0.09613, 0.176126, 0.176126, 0.176126, 0.107721, 0.361772, 0.216622, 0.216622]"
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]"
CCC(C)n1c(C(=O)[O-])cnc1C1CCCCC1,"[-0.324276, -0.131296, 0.158702, -0.388986, -0.068474, -0.077757, 0.675139, -0.839623, -0.778368, -0.046446, -0.552523, 0.289082, -0.056843, -0.145933, -0.122322, -0.125772, -0.122322, -0.145933, 0.103928, 0.103928, 0.103928, 0.079146, 0.079146, 0.073218, 0.120283, 0.120283, 0.120283, 0.124177, 0.069124, 0.073393, 0.073393, 0.069704, 0.069704, 0.067058, 0.067058, 0.069704, 0.069704, 0.073393, 0.073393]"
CN(C)c1nc(=O)c(S(=O)(=O)c2ccccc2)c[nH]1,"[-0.225935, -0.124674, -0.225935, 0.51064, -0.602686, 0.604221, -0.655319, -0.362785, 1.126541, -0.661876, -0.661876, -0.116952, -0.079033, -0.087445, -0.059732, -0.087445, -0.079033, 0.185942, -0.314682, 0.118478, 0.118478, 0.118478, 0.118478, 0.118478, 0.118478, 0.128134, 0.126112, 0.120944, 0.126112, 0.128134, 0.178572, 0.399186]"
O=c1nc(NO)ccn1[C@@H]1O[C@H](CCO)[C@@H](O)C1,"[-0.72622, 0.671149, -0.656399, 0.443896, -0.20652, -0.462864, -0.326765, 0.130193, -0.171867, 0.312538, -0.374715, 0.153125, -0.259152, 0.140347, -0.644021, 0.23675, -0.652467, -0.29819, 0.338796, 0.437893, 0.158898, 0.12955, 0.068805, 0.058389, 0.105511, 0.097518, 0.041139, 0.068703, 0.434233, 0.054284, 0.445602, 0.130375, 0.121487]"
Cc1noc(C)c1S(=O)(=O)n1cc2c(=O)n(C)c(=O)n(C)c2n1,"[-0.404153, 0.323886, -0.308329, -0.050526, 0.403682, -0.448839, -0.384375, 1.169433, -0.532122, -0.532122, -0.040163, 0.032389, -0.252759, 0.54863, -0.613549, -0.178701, -0.205253, 0.59928, -0.639053, -0.123308, -0.201021, 0.280697, -0.361336, 0.15647, 0.15647, 0.15647, 0.168191, 0.168191, 0.168191, 0.179129, 0.126263, 0.126263, 0.126263, 0.12857, 0.12857, 0.12857]"
ClC1=C(NCCCC)C(=O)c2c(cccc2)C1=O,"[-0.095153, -0.126732, 0.116169, -0.254749, 0.007519, -0.154047, -0.068947, -0.326786, 0.396399, -0.456699, -0.064257, -0.02537, -0.090255, -0.060437, -0.08251, -0.074294, 0.383865, -0.594941, 0.333314, 0.0748, 0.078116, 0.08538, 0.082984, 0.066643, 0.066839, 0.097947, 0.09819, 0.097478, 0.120492, 0.124135, 0.123777, 0.121131]"
Cc1ccc(Cn2c(C)cc(C)c2C(=O)NCc2ccccn2)cc1,"[-0.375045, 0.153793, -0.163635, -0.138209, 0.065713, -0.066541, -0.018181, 0.197277, -0.391405, -0.378908, 0.082042, -0.351157, -0.133963, 0.538305, -0.648359, -0.392387, -0.036998, 0.242492, -0.179468, -0.026026, -0.150077, 0.109374, -0.449682, -0.14899, -0.162352, 0.117434, 0.117434, 0.117434, 0.110626, 0.103911, 0.099086, 0.099086, 0.128537, 0.128537, 0.128537, 0.148236, 0.116732, 0.116732, 0.116732, 0.308157, 0.084871, 0.084871, 0.13678, 0.122483, 0.129828, 0.091807, 0.103911, 0.110626]"
Cn1ncc2c1C1(CCN(C(=O)OC(C)(C)C)C1)C[NH2+]C2,"[-0.260305, 0.198401, -0.432685, -0.043687, -0.086514, 0.004337, 0.088711, -0.210791, -0.009464, -0.22371, 0.69319, -0.675891, -0.353463, 0.452229, -0.432376, -0.432376, -0.432376, -0.074798, -0.068459, -0.177726, -0.007226, 0.13499, 0.13499, 0.13499, 0.143127, 0.109347, 0.109347, 0.077931, 0.077931, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.126309, 0.091453, 0.091453, 0.132404, 0.132404, 0.366285, 0.366285, 0.122629, 0.122629]"
[O-][NH+]=C(C(=O)C(C[NH+]1CCCCC1)C[NH+]1CCCCC1)C,"[-0.484983, 0.153635, 0.081094, 0.346339, -0.51157, -0.122288, -0.077911, -0.010414, -0.040935, -0.152637, -0.126701, -0.15131, -0.036917, -0.089274, 0.004896, -0.040719, -0.145021, -0.127725, -0.139676, -0.044261, -0.411738, 0.32966, 0.148893, 0.121522, 0.148189, 0.336343, 0.125652, 0.121768, 0.087325, 0.097903, 0.076338, 0.075772, 0.102281, 0.088495, 0.120217, 0.095974, 0.126832, 0.150321, 0.327883, 0.116204, 0.116499, 0.083253, 0.092865, 0.07993, 0.083418, 0.0974, 0.083974, 0.108774, 0.113232, 0.162732, 0.137187, 0.171281]"
CSc1nc2c(nc(N)n2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.340824, -0.039364, 0.281493, -0.456723, 0.285566, -0.069665, -0.615723, 0.541225, -0.691494, -0.236007, 0.251889, -0.327408, -0.01218, 0.15719, -0.649995, 0.161077, -0.613632, 0.125191, -0.627021, 0.469969, -0.663459, -0.081092, -0.220539, 0.15253, 0.15253, 0.15253, 0.35933, 0.35933, 0.079179, 0.086811, 0.086811, 0.06031, 0.446364, 0.060434, 0.45836, 0.077877, 0.452336, 0.12893, 0.12893, 0.12893]"
[NH3+]C(CO)c1cc(Cl)c(Cl)c(Br)c1O,"[-0.469494, 0.140317, 0.060202, -0.598566, -0.054201, -0.185953, 0.079778, -0.105675, 0.060968, -0.075381, -0.085741, -0.046342, 0.254508, -0.468873, 0.400608, 0.400608, 0.400608, 0.099281, 0.071552, 0.071552, 0.446513, 0.17076, 0.432967]"
F[C@@]12[C@]3(C)[C@H](C[C@@H](O)CC3)CC[C@H]1[C@H]1[C@@](C)(C(=O)CC1)C[C@@H]2O,"[-0.221663, 0.188555, 0.07509, -0.391497, -0.003617, -0.241355, 0.267301, -0.692628, -0.197394, -0.181319, -0.159065, -0.144574, -0.086992, -0.044004, 0.042017, -0.365973, 0.505371, -0.57435, -0.273299, -0.152074, -0.221614, 0.169798, -0.579522, 0.113229, 0.113229, 0.113229, 0.055986, 0.088179, 0.088179, 0.044738, 0.442972, 0.085612, 0.085612, 0.08355, 0.08355, 0.076149, 0.076149, 0.078188, 0.078188, 0.082532, 0.06626, 0.119719, 0.119719, 0.119719, 0.130781, 0.130781, 0.085498, 0.085498, 0.092797, 0.092797, 0.043012, 0.406951]"
CN(C)c1oc2ccc3ccccc3c2c(=O)c1C#N,"[-0.228674, -0.011627, -0.228674, 0.375148, -0.185008, 0.260218, -0.205978, -0.080266, 0.041884, -0.134947, -0.10221, -0.077214, -0.148283, 0.0768, -0.188647, 0.443166, -0.588904, -0.321598, 0.369934, -0.584584, 0.129492, 0.129492, 0.129492, 0.129492, 0.129492, 0.129492, 0.159406, 0.131277, 0.117681, 0.11333, 0.109017, 0.111799]"
CC(C)(C)[NH2+]Cc1cnc(N2CCCC2(C)C)s1,"[-0.427652, 0.387013, -0.427652, -0.427652, -0.274001, -0.027187, -0.086373, -0.002389, -0.484327, 0.301803, -0.168014, -0.015636, -0.133531, -0.199666, 0.335779, -0.410425, -0.410425, -0.057669, 0.134462, 0.134462, 0.134462, 0.134462, 0.134462, 0.134462, 0.134462, 0.134462, 0.134462, 0.350838, 0.350838, 0.132665, 0.132665, 0.128699, 0.07629, 0.07629, 0.087948, 0.087948, 0.096349, 0.096349, 0.116828, 0.116828, 0.116828, 0.116828, 0.116828, 0.116828]"
O=c1ccc(C#Cc2cc3cccnc3[nH]2)c(Cl)[nH]1,"[-0.703327, 0.589215, -0.288628, -0.003095, -0.026898, -0.101846, -0.155317, 0.239227, -0.291924, -0.02153, -0.074394, -0.186785, 0.104924, -0.498093, 0.332461, -0.347904, 0.275308, -0.066858, -0.354417, 0.159988, 0.145267, 0.156382, 0.127809, 0.122499, 0.089386, 0.381573, 0.396975]"
O=C(OC1c2n(nnc2COC(=O)NC(C)C)CC1)NC(C)C,"[-0.697867, 0.738916, -0.359746, 0.194335, 0.000117, 0.149813, -0.198259, -0.347381, 0.091219, 0.043254, -0.340785, 0.74494, -0.709891, -0.495292, 0.27774, -0.387519, -0.398989, -0.039598, -0.212237, -0.493537, 0.277346, -0.398995, -0.389849, 0.085296, 0.101462, 0.097237, 0.361625, 0.044629, 0.118933, 0.118385, 0.111682, 0.111278, 0.117052, 0.11649, 0.115152, 0.109824, 0.121803, 0.113921, 0.364734, 0.046572, 0.111132, 0.118536, 0.117416, 0.11266, 0.119244, 0.117205]"
FC(F)(F)[NH+](Cc1ccccc1)C1CCC[NH2+]C1,"[-0.212834, 0.857695, -0.201722, -0.213301, -0.222783, -0.096257, 0.06466, -0.151621, -0.084085, -0.094506, -0.085163, -0.141628, 0.103806, -0.188628, -0.140005, -0.010442, -0.178823, -0.082059, 0.35447, 0.158463, 0.163031, 0.122751, 0.113873, 0.111075, 0.113494, 0.124258, 0.139413, 0.110485, 0.110001, 0.0955, 0.107904, 0.102033, 0.120002, 0.365603, 0.389622, 0.130935, 0.144783]"
COC(=O)c1cccc(OC)c1OC(=O)C(C)c1ccsc1,"[-0.129588, -0.245965, 0.605268, -0.557396, -0.153323, -0.116888, -0.069612, -0.194578, 0.167583, -0.19993, -0.136915, 0.148406, -0.288754, 0.639029, -0.578909, -0.099946, -0.335264, 0.079225, -0.175891, -0.194835, 0.085843, -0.255601, 0.114021, 0.114021, 0.114021, 0.123333, 0.124323, 0.138871, 0.110736, 0.110736, 0.110736, 0.119856, 0.121489, 0.121489, 0.121489, 0.134397, 0.162526, 0.166]"
Cn1ncc2c1C1(C[NH2+]C2)CN(C(=O)OC(C)(C)C)C1,"[-0.260109, 0.207213, -0.424387, -0.049786, -0.079079, 0.006785, 0.069611, -0.067899, -0.17424, -0.014102, -0.073111, -0.271622, 0.696499, -0.660896, -0.359622, 0.458517, -0.438318, -0.424561, -0.439485, -0.084313, 0.131497, 0.131497, 0.131497, 0.145425, 0.135155, 0.135155, 0.366021, 0.366021, 0.124558, 0.124558, 0.108335, 0.108335, 0.128687, 0.128687, 0.128687, 0.128687, 0.128687, 0.128687, 0.128687, 0.128687, 0.128687, 0.108335, 0.108335]"
s1c2c(n3c1c(CO)c(CO)c3C1CC1)cccc2,"[0.00129, -0.021051, 0.136827, -0.034077, 0.010835, -0.134075, 0.129615, -0.644017, -0.132187, 0.119323, -0.637515, 0.064961, -0.048009, -0.226994, -0.226994, -0.171861, -0.089459, -0.104728, -0.129021, 0.0616, 0.0616, 0.424092, 0.063799, 0.063799, 0.412036, 0.102272, 0.116618, 0.116618, 0.116618, 0.116618, 0.120094, 0.11193, 0.115562, 0.133885]"
CCCN1C(=[NH2+])[C@H](c2cccnc2)N=C1C(C)(C)C,"[-0.318254, -0.110968, -0.042485, -0.154033, 0.436309, -0.54587, 0.001861, 0.024724, -0.074405, -0.124597, 0.106678, -0.411819, 0.057248, -0.477957, 0.317361, 0.203969, -0.385817, -0.385817, -0.385817, 0.106207, 0.106207, 0.106207, 0.081563, 0.081563, 0.112915, 0.112915, 0.409416, 0.409416, 0.173701, 0.127297, 0.131584, 0.098173, 0.113709, 0.122091, 0.122091, 0.122091, 0.122091, 0.122091, 0.122091, 0.122091, 0.122091, 0.122091]"
CC(C)(C)OC(=O)N1CCOCC1C1CCC[NH2+]1,"[-0.434584, 0.457889, -0.434584, -0.434584, -0.348317, 0.694349, -0.658478, -0.246874, -0.065009, 0.049496, -0.327143, -0.010729, 0.035168, 0.104578, -0.184859, -0.136384, 0.009409, -0.204915, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.126509, 0.099516, 0.099516, 0.069553, 0.069553, 0.095877, 0.095877, 0.079135, 0.094679, 0.097918, 0.097918, 0.089186, 0.089186, 0.10166, 0.10166, 0.357882, 0.357882]"
CC1C([NH+](C)C2CC[NH+](C)CC2)c2ccccc2C(C[NH3+])[NH+]1C,"[-0.41204, 0.115653, 0.013077, -0.02535, -0.266383, 0.102194, -0.225253, -0.034702, 0.038581, -0.253472, -0.034702, -0.225253, -0.002545, -0.142802, -0.086311, -0.081499, -0.135598, 0.019462, 0.034374, -0.030195, -0.433084, -0.026206, -0.260422, 0.144317, 0.144317, 0.144317, 0.116393, 0.13688, 0.31026, 0.164098, 0.164098, 0.164098, 0.103385, 0.131839, 0.131839, 0.124623, 0.124623, 0.34236, 0.143234, 0.143234, 0.143234, 0.124623, 0.124623, 0.131839, 0.131839, 0.13941, 0.116567, 0.116567, 0.133939, 0.151908, 0.141251, 0.141251, 0.399411, 0.399411, 0.399411, 0.337498, 0.161926, 0.161926, 0.161926]"
CCC1C(C)(O)NC(=O)C12C(=O)N=C(N)C2C#N,"[-0.32817, -0.099897, -0.12458, 0.503427, -0.469061, -0.652274, -0.462387, 0.56098, -0.648837, -0.1358, 0.586056, -0.603875, -0.664633, 0.532966, -0.564978, -0.162258, 0.336487, -0.469628, 0.109372, 0.109372, 0.109372, 0.089339, 0.089339, 0.090212, 0.140893, 0.140893, 0.140893, 0.433472, 0.39393, 0.408882, 0.408882, 0.201611]"
CSc1nc2ccc(S(=O)(=O)NC(C)(C)C)cc2n(C)c1=O,"[-0.354601, 0.006105, 0.088807, -0.335097, 0.155739, -0.126288, -0.095428, -0.095091, 1.225154, -0.647192, -0.647192, -0.599749, 0.426409, -0.419564, -0.419564, -0.419564, -0.161351, 0.113032, -0.030118, -0.229345, 0.452848, -0.617188, 0.154494, 0.154494, 0.154494, 0.143182, 0.125298, 0.360751, 0.120537, 0.120537, 0.120537, 0.120537, 0.120537, 0.120537, 0.120537, 0.120537, 0.120537, 0.139865, 0.137275, 0.137275, 0.137275]"
COC(=O)C1C2CC3OC(=O)C1(Sc1ccccc1)C3C2,"[-0.131919, -0.22218, 0.622401, -0.609353, -0.18421, 0.018123, -0.239307, 0.191958, -0.320402, 0.590515, -0.58591, -0.029629, -0.146478, 0.061797, -0.122498, -0.086673, -0.085703, -0.086673, -0.122498, -0.087398, -0.196652, 0.116617, 0.116617, 0.116617, 0.135218, 0.090291, 0.111275, 0.111275, 0.085894, 0.117735, 0.116425, 0.113045, 0.116425, 0.117735, 0.102023, 0.102749, 0.102749]"
[O-][N+](=O)C12C[NH+](C(C)(C)C)CC([N+]([O-])=O)(C[NH+](C(C)(C)C)C1)C2,"[-0.34994, 0.567469, -0.347039, 0.137127, -0.138979, -0.066983, 0.375838, -0.439707, -0.442194, -0.436504, -0.14431, 0.139817, 0.567163, -0.364658, -0.338026, -0.149192, -0.054607, 0.383493, -0.447436, -0.436838, -0.440231, -0.131749, -0.323364, 0.160957, 0.141443, 0.311626, 0.141752, 0.152764, 0.14551, 0.146856, 0.146703, 0.146296, 0.148724, 0.144532, 0.150685, 0.156336, 0.167866, 0.148403, 0.168143, 0.310617, 0.155989, 0.153514, 0.1475, 0.142571, 0.15287, 0.143424, 0.143947, 0.151743, 0.143678, 0.131891, 0.169383, 0.177147, 0.17798]"
O=C1NC(c2ccc(F)cc2)(C(F)(F)F)Sc2ncnn21,"[-0.598644, 0.673292, -0.465139, 0.057542, -0.008064, -0.093434, -0.215059, 0.312723, -0.164282, -0.215059, -0.093434, 0.675689, -0.225216, -0.225216, -0.225216, 0.002442, 0.260133, -0.465008, 0.206348, -0.334724, -0.039051, 0.3948, 0.143784, 0.162214, 0.162214, 0.143784, 0.172583]"
COc1ccc(-n2nc(C(F)(F)F)cc2COC(C)=O)cc1,"[-0.132655, -0.23586, 0.273858, -0.201414, -0.13407, 0.086891, 0.127401, -0.360186, -0.03108, 0.766327, -0.252693, -0.243243, -0.258877, -0.272656, 0.107138, 0.015507, -0.286365, 0.72358, -0.515675, -0.620696, -0.127731, -0.22408, 0.108922, 0.108922, 0.108922, 0.139765, 0.142988, 0.172849, 0.107368, 0.107368, 0.172241, 0.172241, 0.172241, 0.142988, 0.139765]"
O(CC([NH2+]Cc1c2c3c4c(cc2)cccc4ccc3cc1)(CO)C)C,"[-0.262199, -0.023109, 0.241503, -0.261247, -0.049487, 0.036622, 0.017153, -0.006102, -0.009974, 0.06256, -0.136146, -0.142488, -0.145486, -0.094323, -0.147261, 0.063845, -0.144463, -0.1433, 0.055924, -0.136181, -0.164716, 0.032118, -0.581763, -0.424209, -0.139032, 0.074266, 0.087792, 0.320509, 0.363933, 0.138588, 0.126987, 0.11822, 0.121455, 0.113323, 0.111956, 0.115944, 0.118487, 0.118071, 0.117608, 0.13481, 0.102236, 0.073137, 0.443141, 0.13674, 0.132913, 0.143721, 0.107162, 0.091452, 0.089311]"
O=S(=O)(NCC1CCC[NH2+]C1)c1ncccc1Cl,"[-0.634358, 1.193935, -0.634358, -0.526162, 0.014157, -0.019807, -0.168507, -0.156798, -0.00906, -0.201168, -0.036575, -0.010103, -0.335091, 0.110247, -0.091834, -0.092836, 0.111566, -0.055043, 0.37064, 0.067783, 0.067783, 0.087996, 0.078357, 0.078357, 0.094526, 0.094526, 0.10208, 0.10208, 0.37747, 0.37747, 0.10868, 0.10868, 0.109834, 0.150497, 0.165034]"
C[NH+]1CC[NH2+]CC1c1c(Cl)nc(N)nc1Cl,"[-0.255902, -0.00138, -0.078034, -0.039858, -0.172151, -0.080207, 0.075998, -0.2297, 0.337475, -0.060589, -0.551181, 0.655858, -0.633516, -0.551181, 0.337475, -0.060589, 0.150553, 0.150553, 0.150553, 0.320798, 0.155819, 0.155819, 0.138933, 0.138933, 0.371287, 0.371287, 0.142357, 0.142357, 0.113006, 0.402612, 0.402612]"
CN(C)c1nc(Br)ccc1C1OCCO1,"[-0.218067, -0.170024, -0.218067, 0.323816, -0.43545, 0.275596, -0.149625, -0.19836, -0.024274, -0.136782, 0.352065, -0.358005, 0.044128, 0.044128, -0.358005, 0.101729, 0.101729, 0.101729, 0.101729, 0.101729, 0.101729, 0.151476, 0.125525, 0.033464, 0.076522, 0.076522, 0.076522, 0.076522]"
COc1nonc1OCC(C)Oc1nonc1OC,"[-0.133547, -0.15961, 0.263373, -0.360857, 0.069375, -0.3563, 0.265142, -0.193097, -0.003405, 0.225696, -0.405963, -0.229523, 0.274807, -0.352249, 0.064759, -0.360207, 0.25726, -0.158, -0.129837, 0.117968, 0.117911, 0.12583, 0.112584, 0.107943, 0.081079, 0.126225, 0.13541, 0.139822, 0.114583, 0.116939, 0.12589]"
Cc1c(N)ccc(Br)c1C(F)(F)F,"[-0.371006, 0.069327, 0.243546, -0.702603, -0.189873, -0.134166, 0.072077, -0.140068, -0.232633, 0.780291, -0.254304, -0.254304, -0.254304, 0.126978, 0.126978, 0.126978, 0.357353, 0.357353, 0.139488, 0.132893]"
COCCc1nc(-c2scnc2C)n(Cc2cccc(C)c2)n1,"[-0.133564, -0.311089, 0.079316, -0.242621, 0.374104, -0.574106, 0.275941, -0.173214, 0.098753, 0.041423, -0.419039, 0.264018, -0.402582, 0.132567, -0.093225, 0.074801, -0.161832, -0.081805, -0.175488, 0.169042, -0.367906, -0.206079, -0.434977, 0.094335, 0.094335, 0.094335, 0.060443, 0.060443, 0.119748, 0.119748, 0.171259, 0.141983, 0.141983, 0.141983, 0.11677, 0.11677, 0.113278, 0.106194, 0.111505, 0.116636, 0.116636, 0.116636, 0.112546]"
C=CC[N@H+](CC(=O)N1C[C@H](C)O[C@H](C)C1)Cc1ccccc1F,"[-0.304679, -0.071846, -0.04736, 0.01536, -0.195732, 0.500016, -0.633252, -0.118589, -0.115704, 0.223131, -0.398621, -0.381727, 0.223131, -0.398621, -0.115704, -0.07488, -0.059865, -0.119659, -0.114694, -0.055252, -0.228039, 0.25443, -0.160951, 0.142677, 0.142677, 0.12977, 0.118986, 0.118986, 0.298706, 0.171341, 0.171341, 0.111107, 0.111107, 0.045297, 0.124665, 0.124665, 0.124665, 0.045297, 0.124665, 0.124665, 0.124665, 0.111107, 0.111107, 0.142235, 0.142235, 0.139721, 0.11167, 0.115243, 0.150503]"
O=C(c1c(O)cc(O)cc1)CC1=Nn2c(nnc2C)N(N)C1,"[-0.576357, 0.507312, -0.225181, 0.362189, -0.483824, -0.39954, 0.395001, -0.546588, -0.291406, -0.031053, -0.336844, 0.297047, -0.304293, 0.021989, 0.307093, -0.435669, -0.436089, 0.350373, -0.421853, -0.009083, -0.638334, -0.138465, 0.464131, 0.171514, 0.481328, 0.148545, 0.104853, 0.143373, 0.1534, 0.16226, 0.150566, 0.152065, 0.325616, 0.331685, 0.125176, 0.11906]"
OC(c1cc2cc(Br)ccc2o1)C(F)(F)F,"[-0.588948, 0.005198, 0.180714, -0.278684, 0.036725, -0.176631, 0.096444, -0.151291, -0.135147, -0.176012, 0.203138, -0.209677, 0.737162, -0.248694, -0.248694, -0.248694, 0.45718, 0.137356, 0.178771, 0.146427, 0.131267, 0.152088]"
COc1ccc(C2OCC3(CO2)CSc2ccccc2C3=O)cc1,"[-0.128032, -0.253322, 0.265539, -0.229154, -0.098425, -0.035626, 0.326214, -0.332817, 0.017671, -0.024774, 0.017671, -0.332817, -0.182746, -0.069455, 0.060624, -0.149872, -0.049001, -0.117092, -0.07212, -0.101535, 0.43756, -0.524812, -0.098425, -0.229154, 0.105795, 0.105795, 0.105795, 0.129261, 0.11228, 0.036598, 0.082271, 0.082271, 0.082271, 0.082271, 0.128762, 0.128762, 0.130004, 0.121108, 0.117097, 0.112015, 0.11228, 0.129261]"
Cc1ccc(C(O)C(C)[NH+]2CCCC2C(=O)[O-])c(C)c1,"[-0.371183, 0.16356, -0.180799, -0.123022, -0.050408, 0.172433, -0.583292, 0.08769, -0.375432, -0.047908, -0.025824, -0.129628, -0.149366, -0.029707, 0.674969, -0.800058, -0.76519, 0.125336, -0.38059, -0.233219, 0.11664, 0.11664, 0.11664, 0.110038, 0.105131, 0.045402, 0.440491, 0.105557, 0.126102, 0.126102, 0.126102, 0.284849, 0.105248, 0.105248, 0.093728, 0.093728, 0.100239, 0.100239, 0.122241, 0.122913, 0.122913, 0.122913, 0.112535]"
CNc1cc(Br)c(OC)c(OC)c1OC,"[-0.163561, -0.371056, 0.145134, -0.272948, 0.019924, -0.106191, 0.06646, -0.241946, -0.13188, 0.069889, -0.184194, -0.130161, 0.035957, -0.224149, -0.128281, 0.098412, 0.098412, 0.098412, 0.294116, 0.132019, 0.098397, 0.098397, 0.098397, 0.10224, 0.10224, 0.10224, 0.097907, 0.097907, 0.097907]"
Cc1nc(-c2ccc(C[NH+]3CCCC([NH+](C)C)C3)cc2)[nH]c(=O)c1F,"[-0.393482, 0.268216, -0.515221, 0.40205, -0.014704, -0.109186, -0.1322, 0.071518, -0.109339, 0.013946, -0.049553, -0.135283, -0.190561, 0.083749, 0.055072, -0.256669, -0.256669, -0.114649, -0.1322, -0.109186, -0.365903, 0.503536, -0.661759, 0.00154, -0.108777, 0.143907, 0.143907, 0.143907, 0.13011, 0.137084, 0.143306, 0.143306, 0.322574, 0.114447, 0.114447, 0.10268, 0.10268, 0.103647, 0.103647, 0.123555, 0.334844, 0.150087, 0.150087, 0.150087, 0.150087, 0.150087, 0.150087, 0.147071, 0.147071, 0.137084, 0.13011, 0.385806]"
S1[C@H](OC2CCCCC2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1C,"[-0.27226, 0.12179, -0.361605, 0.204212, -0.196075, -0.115468, -0.126351, -0.115468, -0.196075, 0.124024, -0.582666, 0.129494, -0.625472, 0.171445, -0.627286, 0.028846, -0.339568, 0.091179, 0.042891, 0.083797, 0.083797, 0.068606, 0.068606, 0.067313, 0.067313, 0.068606, 0.068606, 0.083797, 0.083797, 0.073826, 0.432315, 0.055574, 0.413325, 0.054093, 0.434186, 0.087087, 0.11659, 0.11659, 0.11659]"
Cc1noc(C2CCC[NH+](CN3C(=O)OCC3c3ccccc3)C2)n1,"[-0.41819, 0.439471, -0.365784, -0.088544, 0.418334, -0.098747, -0.149825, -0.143652, -0.040129, -0.036311, 0.063772, -0.253028, 0.681847, -0.648218, -0.310555, 0.032854, 0.054062, 0.026416, -0.139572, -0.091593, -0.093755, -0.091593, -0.139572, -0.065288, -0.542549, 0.156922, 0.156922, 0.156922, 0.145769, 0.096638, 0.096638, 0.104358, 0.104358, 0.116223, 0.116223, 0.330585, 0.13822, 0.13822, 0.104694, 0.104694, 0.105722, 0.117713, 0.111092, 0.10738, 0.111092, 0.117713, 0.131027, 0.131027]"
Cn1cnc(S(=O)(=O)N2CC([NH+](C)C)C3OCCCC23)c1,"[-0.249713, 0.111601, 0.11164, -0.468368, -0.072818, 1.157889, -0.632446, -0.632446, -0.337287, -0.060557, 0.030918, 0.062186, -0.253636, -0.253636, 0.098228, -0.335793, 0.066651, -0.165446, -0.181749, 0.079587, -0.068517, 0.13727, 0.13727, 0.13727, 0.172312, 0.099625, 0.099625, 0.13288, 0.342818, 0.151227, 0.151227, 0.151227, 0.151227, 0.151227, 0.151227, 0.079524, 0.066878, 0.066878, 0.092884, 0.092884, 0.087374, 0.087374, 0.062998, 0.190485]"
S(c1ccccc1)[C@H]1N(COCC)C(=O)NC(=O)[C@H]1C,"[-0.185531, 0.073899, -0.133597, -0.086583, -0.097927, -0.086583, -0.133597, 0.087753, -0.271753, 0.155934, -0.345358, 0.121854, -0.374924, 0.680514, -0.677721, -0.51162, 0.6096, -0.597679, -0.122811, -0.34036, 0.116667, 0.112654, 0.110773, 0.112654, 0.116667, 0.112249, 0.085559, 0.085559, 0.064915, 0.064915, 0.117515, 0.117515, 0.117515, 0.414915, 0.128579, 0.11928, 0.11928, 0.11928]"
O1c2c(ccc(N)c2)[C@H](C2CCCCC2)[C](C#N)[C]1N,"[-0.250741, 0.219657, -0.089287, -0.106661, -0.259526, 0.313927, -0.738211, -0.335122, 0.003101, 0.004873, -0.157227, -0.122136, -0.124397, -0.122136, -0.157227, -0.314379, 0.374983, -0.687923, 0.482, -0.644412, 0.117579, 0.1257, 0.36193, 0.36193, 0.153135, 0.062675, 0.057798, 0.070208, 0.070208, 0.066668, 0.066668, 0.064031, 0.064031, 0.066668, 0.066668, 0.070208, 0.070208, 0.397265, 0.397265]"
CCOC(=O)C(=C(NC1CC1)C(F)(F)F)C(C)C,"[-0.358777, 0.119965, -0.298693, 0.608771, -0.611046, -0.201843, -0.003883, -0.355855, 0.139382, -0.264508, -0.264508, 0.726403, -0.243236, -0.243236, -0.243236, 0.127555, -0.363714, -0.363714, 0.117906, 0.117906, 0.117906, 0.071889, 0.071889, 0.319264, 0.077997, 0.120652, 0.120652, 0.120652, 0.120652, 0.062395, 0.109069, 0.109069, 0.109069, 0.109069, 0.109069, 0.109069]"
O=c1nc(SCc2ccccn2)[nH]cc1C[NH+]1CCCCC1,"[-0.61889, 0.550558, -0.565027, 0.389129, -0.108874, -0.209994, 0.263487, -0.18708, -0.022289, -0.147735, 0.114949, -0.453626, -0.263863, 0.10677, -0.137309, -0.071441, -0.017062, -0.038722, -0.148367, -0.124699, -0.150394, -0.034568, 0.134112, 0.156409, 0.140325, 0.123483, 0.132664, 0.095249, 0.384286, 0.174466, 0.140817, 0.145611, 0.296226, 0.113142, 0.075494, 0.086406, 0.102743, 0.075979, 0.076813, 0.089825, 0.097532, 0.115631, 0.117836]"
Cc1ccc(NC(=O)N2CCCC(C)C2CO)cc1C(F)(F)F,"[-0.387069, 0.152932, -0.141622, -0.167537, 0.248679, -0.453346, 0.643541, -0.68249, -0.261237, -0.033496, -0.148999, -0.153907, 0.030672, -0.373134, 0.043125, 0.066595, -0.615709, -0.197192, -0.190771, 0.774426, -0.258089, -0.258089, -0.258089, 0.124575, 0.124575, 0.124575, 0.122135, 0.129776, 0.341392, 0.092336, 0.092336, 0.080696, 0.080696, 0.077518, 0.077518, 0.062383, 0.112135, 0.112135, 0.112135, 0.059594, 0.066317, 0.066317, 0.41131, 0.150355]"
N#Cc1cc(C#N)c(C(F)(F)F)nc1N1CCCC(C(=O)[O-])C1,"[-0.496983, 0.325274, -0.098424, -0.030577, -0.05955, 0.313634, -0.501743, 0.070934, 0.731934, -0.237396, -0.237396, -0.237396, -0.361443, 0.32339, -0.049906, -0.047168, -0.137821, -0.127142, -0.136041, 0.715446, -0.806454, -0.846599, -0.045826, 0.18451, 0.098551, 0.098551, 0.083444, 0.083444, 0.08296, 0.08296, 0.091795, 0.085519, 0.085519]"
CC1(C)CN(C[NH+]2CCc3cc(Br)sc3C2)C(=O)O1,"[-0.435754, 0.402346, -0.435754, -0.128117, -0.21316, 0.041899, -0.035058, -0.043303, -0.17098, 0.057954, -0.215132, 0.00482, -0.058564, 0.055841, -0.054115, -0.06571, 0.687922, -0.664948, -0.363354, 0.135731, 0.135731, 0.135731, 0.135731, 0.135731, 0.135731, 0.120552, 0.120552, 0.157574, 0.157574, 0.323467, 0.121712, 0.121712, 0.118127, 0.118127, 0.159785, 0.149799, 0.149799]"
s1c([CH][N]N(c2c([N+](=O)[O-])cc([N+]([O-])=O)cc2)C)ccc1,"[0.067208, -0.036837, 0.099926, -0.296848, -0.05524, 0.151193, -0.009845, 0.608122, -0.380796, -0.38393, -0.146395, 0.054075, 0.599729, -0.419566, -0.423564, -0.085201, -0.130261, -0.236624, -0.129172, -0.119893, -0.155367, 0.131836, 0.189924, 0.157513, 0.141455, 0.118206, 0.118206, 0.118206, 0.147224, 0.135628, 0.171087]"
COc1ccc(S(=O)(=O)N(C)C(=O)C=C(C)C)cc1,"[-0.139052, -0.211132, 0.304255, -0.215483, -0.037449, -0.16994, 1.17546, -0.637656, -0.637656, -0.284963, -0.212793, 0.595068, -0.643469, -0.387081, 0.3173, -0.396122, -0.396122, -0.037449, -0.215483, 0.114105, 0.114105, 0.114105, 0.153195, 0.138292, 0.124621, 0.124621, 0.124621, 0.144943, 0.130945, 0.130945, 0.130945, 0.130945, 0.130945, 0.130945, 0.138292, 0.153195]"
CN(CC1COc2ccccc2O1)c1nccn2cnnc12,"[-0.219428, -0.037306, -0.098502, 0.138406, -0.009853, -0.268177, 0.141118, -0.204357, -0.113735, -0.118171, -0.201074, 0.146758, -0.268677, 0.268903, -0.461999, 0.039211, -0.131196, 0.078041, 0.073487, -0.338302, -0.323242, 0.156649, 0.113457, 0.104288, 0.115845, 0.09548, 0.087355, 0.079298, 0.092049, 0.11343, 0.137259, 0.10885, 0.109394, 0.139086, 0.115237, 0.161202, 0.179218]"
O=C(NC)c1[nH]c2c(cc(C3(Cc4ccccc4)C[NH2+]CC3)cc2)c1,"[-0.728874, 0.541473, -0.331932, -0.168977, 0.058737, -0.306902, 0.170419, 0.021255, -0.19064, 0.024019, 0.09838, -0.232265, 0.107953, -0.140094, -0.098838, -0.115297, -0.100495, -0.161119, -0.063197, -0.193186, 0.006913, -0.207067, -0.144928, -0.187205, -0.300399, 0.354412, 0.098262, 0.100948, 0.118337, 0.364015, 0.122417, 0.100896, 0.097167, 0.102014, 0.104583, 0.104746, 0.104222, 0.110845, 0.117959, 0.104381, 0.365754, 0.381223, 0.103517, 0.100538, 0.095727, 0.097896, 0.108394, 0.128153, 0.155858]"
O=C/C(=C/CCC1(C)Oc2c(cc(O)cc2)C=C1)C,"[-0.538412, 0.32791, 0.016079, -0.058308, -0.118678, -0.215138, 0.350686, -0.425892, -0.333832, 0.197954, 0.008622, -0.263543, 0.303294, -0.591412, -0.229961, -0.190929, -0.121586, -0.193497, -0.351185, 0.050994, 0.10916, 0.099036, 0.087402, 0.095477, 0.094948, 0.128529, 0.131103, 0.12898, 0.139938, 0.473686, 0.141849, 0.131325, 0.126494, 0.127111, 0.124378, 0.124411, 0.113004]"
S=C(NCc1ccccc1)C(=O)NC1CCCCC1,"[-0.586753, 0.214464, -0.219444, -0.026384, 0.067353, -0.147545, -0.09306, -0.10546, -0.092734, -0.145053, 0.522832, -0.665081, -0.411099, 0.180422, -0.187982, -0.117389, -0.129116, -0.120088, -0.184158, 0.34519, 0.090569, 0.090569, 0.118528, 0.108827, 0.109257, 0.108827, 0.118528, 0.355723, 0.055524, 0.083019, 0.083019, 0.069308, 0.069308, 0.067708, 0.067708, 0.069308, 0.069308, 0.083019, 0.083019]"
COC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1,"[-0.12969, -0.244651, 0.593274, -0.586736, 0.012879, -0.201726, 0.036498, -0.131626, -0.115842, -0.084942, -0.182215, 0.130657, -0.327553, 1.119136, -0.571925, -0.571925, -0.112819, -0.053184, -0.071212, -0.071841, 0.049522, 0.319868, -0.490976, -0.090392, 0.116165, 0.116165, 0.116165, 0.11233, 0.122533, 0.122533, 0.123441, 0.109472, 0.113257, 0.128935, 0.13859, 0.144062, 0.150202, 0.163572]"
S(=O)(=O)(NN=C1C(=O)[C@@]2(C)C(C)(C)[C@@H]1CC2)c1ccc(C)cc1,"[1.191911, -0.630833, -0.631047, -0.367203, -0.14082, 0.053294, 0.387177, -0.486062, 0.030006, -0.365289, 0.164913, -0.373824, -0.390411, -0.099885, -0.158438, -0.176549, -0.142658, -0.061223, -0.151485, 0.198909, -0.385568, -0.15163, -0.064357, 0.349874, 0.114292, 0.113684, 0.120731, 0.11958, 0.113817, 0.112717, 0.118298, 0.107683, 0.121618, 0.099262, 0.086981, 0.083941, 0.097428, 0.091533, 0.11624, 0.132621, 0.127794, 0.126961, 0.133026, 0.132474, 0.130517]"
O=C(C1OCCc2ccccc21)N1CCCCC1c1nc[nH]n1,"[-0.649397, 0.479198, 0.049854, -0.318877, 0.07527, -0.215362, 0.075373, -0.155051, -0.098324, -0.104735, -0.137849, -0.017828, -0.172704, -0.021635, -0.142431, -0.116995, -0.169886, 0.064389, 0.295609, -0.518271, 0.159006, -0.095392, -0.405018, 0.073485, 0.070183, 0.070183, 0.103697, 0.103697, 0.114948, 0.105687, 0.106538, 0.119124, 0.080435, 0.080435, 0.081637, 0.081637, 0.074948, 0.074948, 0.092175, 0.092175, 0.088796, 0.153357, 0.372975]"
N#Cc1scc(-c2c(F)cccc2Cl)c1N,"[-0.602958, 0.368152, -0.232799, 0.076228, -0.178992, -0.037738, -0.102493, 0.277478, -0.151012, -0.238527, -0.040615, -0.184204, 0.134263, -0.114027, 0.273352, -0.605331, 0.196474, 0.153833, 0.128311, 0.137839, 0.371383, 0.371383]"
Cc1cc(S(=O)(=O)NC(C)C[NH3+])ccc1Cl,"[-0.37403, 0.117271, -0.120167, -0.123006, 1.222197, -0.659045, -0.659045, -0.603317, 0.210323, -0.4086, -0.008407, -0.448603, -0.065728, -0.146838, 0.117109, -0.103694, 0.131041, 0.131041, 0.131041, 0.139836, 0.357559, 0.051604, 0.126266, 0.126266, 0.126266, 0.112639, 0.112639, 0.403032, 0.403032, 0.403032, 0.141, 0.15728]"
COC(C#N)c1ccc(OCc2ccccc2)cc1,"[-0.139187, -0.273142, 0.109751, 0.304672, -0.497732, -0.009507, -0.103535, -0.222417, 0.271733, -0.280756, 0.026973, 0.054575, -0.147213, -0.093461, -0.101669, -0.093461, -0.147213, -0.222417, -0.103535, 0.103199, 0.103199, 0.103199, 0.129276, 0.120456, 0.134938, 0.081368, 0.081368, 0.115813, 0.107584, 0.108349, 0.107584, 0.115813, 0.134938, 0.120456]"
COC1(OC)[C@H](C=Cc2ccccc2)C(C#N)(C#N)C1(OC)OC,"[-0.123462, -0.283911, 0.304126, -0.27998, -0.131143, -0.114573, -0.118994, -0.129368, 0.094369, -0.136765, -0.098428, -0.105667, -0.099085, -0.143852, -0.048493, 0.324857, -0.465745, 0.318581, -0.441311, 0.302322, -0.270357, -0.127887, -0.278135, -0.120605, 0.100714, 0.097403, 0.115204, 0.100676, 0.109344, 0.096256, 0.140616, 0.106538, 0.123862, 0.104896, 0.108775, 0.107628, 0.108452, 0.110307, 0.10365, 0.103332, 0.122178, 0.109484, 0.104356, 0.099832]"
Cc1nc2c(n1C1CCCCC1)C(C(C)C[NH3+])CCC2,"[-0.418821, 0.348153, -0.666782, 0.129335, 0.012376, -0.107059, 0.132158, -0.188845, -0.116023, -0.127107, -0.113265, -0.188258, -0.03684, 0.007823, -0.382841, 0.009905, -0.435199, -0.154808, -0.114649, -0.17081, 0.140354, 0.140354, 0.140354, 0.053213, 0.083955, 0.083955, 0.070528, 0.070528, 0.06945, 0.06945, 0.070528, 0.070528, 0.083955, 0.083955, 0.074054, 0.069653, 0.115535, 0.115535, 0.115535, 0.100042, 0.100042, 0.393992, 0.393992, 0.393992, 0.077256, 0.077256, 0.072915, 0.072915, 0.088869, 0.088869]"
COc1ccc2nc(N3CC(C)[NH2+]CC3C)sc2c1,"[-0.131524, -0.23849, 0.272841, -0.236484, -0.119848, 0.160646, -0.473377, 0.286592, -0.267886, -0.09959, 0.18248, -0.396378, -0.20939, -0.059226, 0.145165, -0.37996, -0.048968, 0.02217, -0.261763, 0.108119, 0.108119, 0.108119, 0.135343, 0.132908, 0.106481, 0.106481, 0.091956, 0.131621, 0.131621, 0.131621, 0.364286, 0.364286, 0.121043, 0.121043, 0.062696, 0.124486, 0.124486, 0.124486, 0.153791]"
OCc1c(Br)ccc(I)c1F,"[-0.62594, 0.125444, -0.082977, 0.090352, -0.110614, -0.146209, -0.071333, -0.071944, -0.056316, 0.234048, -0.13628, 0.443008, 0.061733, 0.061733, 0.142321, 0.142971]"
O(C1(OC)C(C)(C)C2[n+]3c(cccc3)C1c1c2cccc1)C,"[-0.298023, 0.363239, -0.298857, -0.124586, 0.092936, -0.380911, -0.366247, 0.006524, 0.047129, 0.206148, -0.168048, 0.009596, -0.128637, 0.048597, -0.228164, 0.05613, -0.00288, -0.12512, -0.097424, -0.092141, -0.136051, -0.124313, 0.084967, 0.110217, 0.10028, 0.122549, 0.106326, 0.120511, 0.119473, 0.105493, 0.119078, 0.14194, 0.180797, 0.150721, 0.160268, 0.18341, 0.155125, 0.125922, 0.112187, 0.111767, 0.128559, 0.095727, 0.098362, 0.107424]"
O=C(N)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1,"[-0.732516, 0.586382, -0.666692, 0.075238, -0.19205, -0.012271, 0.008149, -0.158742, -0.118678, -0.125066, -0.118678, -0.158742, -0.094465, -0.154898, -0.169686, 0.140427, -0.654614, 0.322579, -0.355418, 0.122859, -0.366758, -0.313956, 0.386684, 0.386684, 0.121884, 0.079945, 0.052843, 0.073856, 0.073856, 0.065876, 0.065876, 0.06218, 0.06218, 0.065876, 0.065876, 0.073856, 0.073856, 0.079108, 0.082575, 0.082575, 0.07908, 0.07908, 0.04708, 0.04708, 0.433498, 0.044639, 0.05318, 0.05318, 0.115063, 0.115063, 0.115063]"
CCOC(=O)c1cn2c3c(c4c(cc3c1=O)CCCN4)CCC2,"[-0.363803, 0.12857, -0.306455, 0.635575, -0.648852, -0.306765, 0.063403, 0.019365, 0.111081, -0.107598, 0.166663, 0.00955, -0.142181, -0.152299, 0.425244, -0.675824, -0.152196, -0.153383, 0.029482, -0.353126, -0.149715, -0.14712, -0.041519, 0.117116, 0.117116, 0.117116, 0.066877, 0.066877, 0.136344, 0.107042, 0.089165, 0.089165, 0.084824, 0.084824, 0.066498, 0.066498, 0.324428, 0.093631, 0.093631, 0.095048, 0.095048, 0.100329, 0.100329]"
c1ccc(-c2cc3c(ncn4cnnc34)s2)cc1,"[-0.097927, -0.090529, -0.133549, 0.060724, 0.020847, -0.180801, -0.056569, 0.140208, -0.398022, 0.203324, -0.024962, 0.096847, -0.318653, -0.39386, 0.277695, 0.054583, -0.133549, -0.090529, 0.111363, 0.11281, 0.11482, 0.157012, 0.157342, 0.183747, 0.11482, 0.11281]"
Nc1ccc(S(=O)Cc2ccc(F)cc2F)cc1,"[-0.704648, 0.31561, -0.226166, -0.089232, -0.101999, 0.558942, -0.707367, -0.278835, -0.034136, -0.087128, -0.252706, 0.330828, -0.161449, -0.363297, 0.281751, -0.148867, -0.089232, -0.226166, 0.360403, 0.360403, 0.132523, 0.117074, 0.14732, 0.14732, 0.129002, 0.153675, 0.186778, 0.117074, 0.132523]"
COc1cc(C)c(Cl)c(C)c1C[NH2+]CC(C)O,"[-0.133516, -0.205525, 0.217236, -0.30041, 0.139971, -0.367512, -0.007774, -0.122102, 0.092041, -0.373522, -0.114252, -0.027606, -0.186653, -0.092243, 0.289427, -0.426049, -0.648736, 0.111246, 0.111246, 0.111246, 0.140278, 0.124347, 0.124347, 0.124347, 0.127861, 0.127861, 0.127861, 0.126168, 0.126168, 0.333057, 0.333057, 0.118542, 0.118542, 0.057189, 0.127669, 0.127669, 0.127669, 0.440851]"
CC(c1nc2ccccc2s1)[NH+](C)Cn1nc2ccccn2c1=O,"[-0.400909, 0.093875, 0.147927, -0.409657, 0.17622, -0.156002, -0.094008, -0.084012, -0.129254, -0.01062, 0.023385, -0.018019, -0.249745, 0.037936, -0.038717, -0.44724, 0.309334, -0.195887, -0.020013, -0.167843, 0.04701, -0.119686, 0.548507, -0.601814, 0.140128, 0.140128, 0.140128, 0.151026, 0.135842, 0.116349, 0.115978, 0.132383, 0.31923, 0.153287, 0.153287, 0.153287, 0.164074, 0.164074, 0.158925, 0.132548, 0.146362, 0.142197]"
COc1cc2c(cc1OC)CN(C(=[NH2+])C(C)C)CC2,"[-0.12962, -0.190362, 0.148119, -0.28166, 0.057763, 0.021181, -0.254918, 0.149989, -0.245727, -0.12962, -0.061173, -0.087343, 0.416267, -0.612084, 0.012597, -0.357056, -0.357056, -0.03362, -0.178653, 0.101584, 0.101584, 0.101584, 0.134509, 0.134878, 0.101584, 0.101584, 0.101584, 0.105694, 0.105694, 0.393385, 0.393385, 0.094038, 0.119799, 0.119799, 0.119799, 0.119799, 0.119799, 0.119799, 0.104772, 0.104772, 0.106774, 0.106774]"
CC[NH2+]C(C)(COc1cc(F)ccc1F)C(N)=O,"[-0.356217, 0.051604, -0.23009, 0.150441, -0.424666, -0.036464, -0.213177, 0.17431, -0.346715, 0.306687, -0.16748, -0.243373, -0.181266, 0.158793, -0.13844, 0.576269, -0.679527, -0.662037, 0.121976, 0.121976, 0.121976, 0.097606, 0.097606, 0.355347, 0.355347, 0.149289, 0.149289, 0.149289, 0.123827, 0.123827, 0.180234, 0.150985, 0.150781, 0.405995, 0.405995]"
CCc1ccc(C(C)NC(=O)Cn2ccn3ccnc3c2=O)cc1,"[-0.318374, -0.118068, 0.102287, -0.155953, -0.139861, 0.032276, 0.181886, -0.390625, -0.420109, 0.572642, -0.660344, -0.169187, -0.060052, -0.039736, -0.113864, 0.099096, -0.116314, 0.011231, -0.501829, 0.116546, 0.437445, -0.635922, -0.146183, -0.161008, 0.100057, 0.100057, 0.100057, 0.07766, 0.07766, 0.110535, 0.112256, 0.062439, 0.119975, 0.119975, 0.119975, 0.345949, 0.14753, 0.14753, 0.149948, 0.16703, 0.174819, 0.137778, 0.112256, 0.110535]"
Clc1ccc(C(=O)C(N2C(=O)C=NC(=O)C2)=C)cc1,"[-0.127348, 0.182302, -0.159932, -0.061268, -0.054598, 0.390201, -0.505109, 0.096846, -0.097158, 0.471025, -0.582933, 0.128698, -0.420876, 0.625557, -0.529349, -0.20934, -0.333238, -0.061268, -0.159932, 0.148478, 0.125976, 0.166328, 0.169643, 0.169643, 0.176598, 0.176598, 0.125976, 0.148478]"
Cn1c(-c2ccccc2)cnc1C(=O)NC(C)(C)C,"[-0.219036, 0.046985, 0.069777, 0.037159, -0.132672, -0.093102, -0.097821, -0.093102, -0.132672, -0.098742, -0.354212, 0.108348, 0.506717, -0.697883, -0.435097, 0.405507, -0.415633, -0.415633, -0.415633, 0.120059, 0.120059, 0.120059, 0.115289, 0.111966, 0.109815, 0.111966, 0.115289, 0.135466, 0.336986, 0.114421, 0.114421, 0.114421, 0.114421, 0.114421, 0.114421, 0.114421, 0.114421, 0.114421]"
COc1ccccc1C(O)(C(=O)[O-])c1ccccc1OC,"[-0.131424, -0.199289, 0.221347, -0.242186, -0.081866, -0.141976, -0.12539, -0.077035, 0.194865, -0.62931, 0.634541, -0.764492, -0.781307, -0.077035, -0.12539, -0.141976, -0.081866, -0.242186, 0.221347, -0.199289, -0.131424, 0.10256, 0.10256, 0.10256, 0.125928, 0.107503, 0.106508, 0.107894, 0.39032, 0.107894, 0.106508, 0.107503, 0.125928, 0.10256, 0.10256, 0.10256]"
OCC(Nc1ncncc1Br)c1ccccc1F,"[-0.625391, 0.069431, 0.123637, -0.387177, 0.394991, -0.458304, 0.280377, -0.484988, 0.113519, -0.095535, -0.068155, -0.081096, -0.113704, -0.118385, -0.060228, -0.229267, 0.257564, -0.154313, 0.442744, 0.06316, 0.056388, 0.063281, 0.294558, 0.096039, 0.123108, 0.12411, 0.113053, 0.11387, 0.146712]"
Cc1c(CC#N)cnn1-c1ccccc1Br,"[-0.392322, 0.149685, -0.069114, -0.190209, 0.397434, -0.571056, -0.036841, -0.427043, 0.080075, 0.086983, -0.137586, -0.081987, -0.067181, -0.128973, 0.041037, -0.089071, 0.140899, 0.140899, 0.140899, 0.168666, 0.168666, 0.146556, 0.144595, 0.122057, 0.125687, 0.137243]"
CC(C)(O)C[NH2+]C1CCc2c(F)ccc(Br)c21,"[-0.455301, 0.423599, -0.455301, -0.668514, -0.108224, -0.220345, 0.125895, -0.176454, -0.143188, -0.021585, 0.246227, -0.152808, -0.202317, -0.111223, 0.050656, -0.095709, -0.053905, 0.133014, 0.133014, 0.133014, 0.133014, 0.133014, 0.133014, 0.455628, 0.128581, 0.128581, 0.329234, 0.329234, 0.112713, 0.114928, 0.114928, 0.102435, 0.102435, 0.162892, 0.138824]"
COc1ccc(CC(C#N)C(=O)N(C)C)c(OC)c1,"[-0.127465, -0.248042, 0.293173, -0.271046, -0.099374, -0.059707, -0.162578, -0.135126, 0.370745, -0.527662, 0.497448, -0.672954, -0.050198, -0.228128, -0.228128, 0.243492, -0.211218, -0.132244, -0.384633, 0.107779, 0.107779, 0.107779, 0.129195, 0.114681, 0.107124, 0.107124, 0.158605, 0.120701, 0.120701, 0.120701, 0.120701, 0.120701, 0.120701, 0.107934, 0.107934, 0.107934, 0.145566]"
[NH+]1(CC[NH+]2CCCCC2)CC(C2C3CC4CC2CC(C3)C4)CC1,"[0.047397, -0.097353, -0.084235, -0.008525, -0.035916, -0.150265, -0.12889, -0.149947, -0.042893, -0.087177, -0.004176, -0.053501, 0.009447, -0.189352, 0.045803, -0.193977, 0.010208, -0.187882, 0.045754, -0.194155, -0.192278, -0.184661, -0.046769, 0.333954, 0.129222, 0.145769, 0.139634, 0.128257, 0.3377, 0.115667, 0.117136, 0.087569, 0.097382, 0.076574, 0.075782, 0.085096, 0.100622, 0.121356, 0.111943, 0.121665, 0.111228, 0.059092, 0.051014, 0.046631, 0.068355, 0.071894, 0.044431, 0.071677, 0.068912, 0.048591, 0.068735, 0.073255, 0.044114, 0.073764, 0.073794, 0.069075, 0.068952, 0.092926, 0.103037, 0.115235, 0.123301]"
Cn1nc(-c2ccsc2)c(Cc2ccccc2)c1N,"[-0.232286, 0.135397, -0.541418, 0.123617, 0.047149, -0.160312, -0.192867, 0.093633, -0.223475, -0.173514, -0.159873, 0.109022, -0.157204, -0.097434, -0.117684, -0.097434, -0.157204, 0.255584, -0.700876, 0.123798, 0.123798, 0.123798, 0.131282, 0.162312, 0.149044, 0.098004, 0.098004, 0.104725, 0.104624, 0.103748, 0.104624, 0.104725, 0.357347, 0.357347]"
CC(C(=O)[O-])C([NH3+])c1ccccc1Br,"[-0.332762, -0.13095, 0.697062, -0.786586, -0.795162, 0.139367, -0.4626, -0.00751, -0.117887, -0.095087, -0.075375, -0.138988, 0.06422, -0.119038, 0.108963, 0.108963, 0.108963, 0.112422, 0.083497, 0.37795, 0.37795, 0.37795, 0.135982, 0.116379, 0.122337, 0.129941]"
O=C([O-])c1c(Br)cccc1C(F)(F)F,"[-0.788461, 0.687082, -0.80247, -0.081816, 0.096814, -0.114921, -0.118413, -0.06919, -0.090634, -0.138874, 0.772021, -0.250056, -0.250056, -0.250056, 0.13741, 0.128635, 0.132984]"
FC(F)(Br)C(F)(Br)Br,"[-0.161686, 0.453074, -0.161686, -0.107943, 0.202472, -0.1092, -0.063891, -0.051138]"
Cc1c(C(=O)NCc2ccccc2)c2n(c1C)CCC(=O)N2,"[-0.34554, -0.002513, -0.31967, 0.575204, -0.693398, -0.390539, -0.009161, 0.068153, -0.14775, -0.097225, -0.107306, -0.097225, -0.14775, 0.256842, -0.087824, 0.099212, -0.379929, 0.012478, -0.298661, 0.629481, -0.690885, -0.410903, 0.117479, 0.117479, 0.117479, 0.296499, 0.078697, 0.078697, 0.115544, 0.108275, 0.107971, 0.108275, 0.115544, 0.127603, 0.127603, 0.127603, 0.094231, 0.094231, 0.147526, 0.147526, 0.356644]"
[P@@]1(=O)(OC)O[C@@H]2[C@H](O[C@@H](n3c4ncnc(N)c4nc3)[C@@H]2O)CO1,"[1.389495, -0.732751, -0.411353, -0.08082, -0.416909, 0.111774, 0.080802, -0.294404, 0.230257, -0.152853, 0.267154, -0.468476, 0.275877, -0.48103, 0.440449, -0.626098, -0.058656, -0.368982, 0.133978, 0.111301, -0.495881, 0.050013, -0.439382, 0.108664, 0.092674, 0.09708, 0.060874, 0.073252, 0.066543, 0.069164, 0.337898, 0.33094, 0.097826, 0.068143, 0.368564, 0.088801, 0.076073]"
Cc1cn(CC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1C#N,"[-0.357409, 0.077766, -0.175962, 0.081466, -0.192733, 0.598914, -0.67826, -0.44982, 0.232266, -0.185114, -0.065828, -0.128768, -0.016984, 0.493827, -0.694972, -0.050915, -0.224553, -0.224553, -0.203596, -0.076343, -0.13613, 0.372096, -0.602378, 0.123187, 0.123187, 0.123187, 0.154939, 0.151754, 0.151754, 0.385848, 0.141241, 0.120011, 0.128038, 0.115968, 0.115968, 0.115968, 0.115968, 0.115968, 0.115968, 0.146801, 0.162228]"
COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C,"[-0.133603, -0.226784, 0.581293, -0.568611, -0.000665, -0.279453, 1.311528, -0.769782, -0.693782, -0.693782, 0.020565, -0.134186, -0.106848, -0.088008, -0.186735, 0.117608, 0.052919, -0.240981, 0.120756, 0.120756, 0.120756, 0.403177, 0.403177, 0.107504, 0.109071, 0.115009, 0.134827, 0.134759, 0.134759, 0.134759]"
Cc1c(C)c(N2CC[NH2+]CC2)c(C)c2c1NC(=O)CC(C)O2,"[-0.358137, 0.024178, 0.006051, -0.356748, 0.04465, -0.19142, -0.063182, -0.029505, -0.191779, -0.029505, -0.063182, -0.01927, -0.339165, 0.106233, 0.041031, -0.394131, 0.622475, -0.713245, -0.352921, 0.272051, -0.398352, -0.249166, 0.122997, 0.122997, 0.122997, 0.115625, 0.115625, 0.115625, 0.087112, 0.087112, 0.107578, 0.107578, 0.374637, 0.374637, 0.107578, 0.107578, 0.087112, 0.087112, 0.107927, 0.107927, 0.107927, 0.346437, 0.149116, 0.149116, 0.048074, 0.124205, 0.124205, 0.124205]"
S=C1[N]C(NCc2ccccc2)=N[C](NCC)N1,"[-0.796452, 0.525235, -0.61721, 0.606924, -0.3545, -0.01267, 0.070909, -0.146524, -0.096332, -0.105366, -0.096332, -0.146524, -0.65263, 0.589033, -0.401665, 0.072589, -0.351474, -0.39825, 0.350343, 0.08389, 0.08389, 0.115375, 0.10887, 0.108764, 0.10887, 0.115375, 0.353907, 0.078158, 0.078158, 0.11617, 0.11617, 0.11617, 0.37713]"
[N+](C1C2c3c(cccc3)C2C([N+](C)(C)C)C1)(C)(C)C,"[0.237687, 0.092468, -0.104539, 0.024429, 0.026929, -0.143873, -0.105147, -0.104894, -0.138554, -0.097494, 0.076734, 0.239991, -0.291337, -0.279025, -0.280988, -0.251997, -0.27919, -0.278492, -0.291073, 0.110339, 0.121228, 0.116506, 0.105873, 0.103852, 0.113295, 0.120393, 0.113629, 0.156099, 0.1538, 0.164416, 0.152168, 0.157333, 0.153156, 0.158849, 0.157788, 0.148567, 0.127526, 0.114787, 0.149919, 0.154836, 0.157453, 0.154146, 0.152343, 0.155936, 0.155812, 0.163669, 0.154647]"
N#CC1C[NH+](Cc2ccc(-c3c(F)cccc3F)o2)CCO1,"[-0.465458, 0.308914, 0.156036, -0.125652, 0.022528, -0.134391, 0.182075, -0.21981, -0.228006, 0.218051, -0.228603, 0.295254, -0.143498, -0.261447, -0.019787, -0.259347, 0.294532, -0.145058, -0.202466, -0.093022, 0.049752, -0.316096, 0.134999, 0.157014, 0.157014, 0.33032, 0.164552, 0.164552, 0.172618, 0.159786, 0.154843, 0.120546, 0.154843, 0.129467, 0.129467, 0.092739, 0.092739]"
Clc1c2c(cc(Cl)c1)N[C@H](C([O-])=O)C[C@@H]2C(=O)N,"[-0.112979, 0.141157, -0.112416, 0.251656, -0.305698, 0.191272, -0.146559, -0.302653, -0.392466, 0.044326, 0.68456, -0.811268, -0.80645, -0.179403, -0.119988, 0.623511, -0.717518, -0.689426, 0.150351, 0.148174, 0.318115, 0.073576, 0.100742, 0.097255, 0.103685, 0.382334, 0.386109]"
Cc1oc(C)c(C(=O)[O-])c1COc1ccc(C(=O)[O-])cc1,"[-0.395173, 0.21868, -0.240487, 0.298203, -0.404696, -0.272317, 0.713536, -0.840251, -0.803046, -0.096182, 0.075322, -0.238205, 0.27196, -0.235402, -0.068613, -0.113272, 0.691979, -0.840444, -0.83695, -0.068613, -0.235402, 0.130106, 0.130106, 0.130106, 0.135652, 0.135652, 0.135652, 0.072695, 0.072695, 0.130409, 0.107944, 0.107944, 0.130409]"
CC1CC1c1ccc(C[NH+](CC(N)=O)Cc2cccs2)o1,"[-0.342579, 0.041456, -0.263881, -0.12519, 0.228454, -0.265819, -0.223387, 0.151782, -0.133759, 0.024313, -0.213567, 0.644993, -0.676208, -0.668693, -0.091061, -0.018191, -0.165931, -0.11427, -0.179989, 0.058008, -0.196222, 0.106559, 0.106559, 0.106559, 0.077862, 0.119295, 0.119295, 0.10802, 0.156216, 0.159195, 0.16171, 0.16171, 0.245667, 0.177877, 0.177877, 0.398695, 0.398695, 0.146055, 0.146055, 0.154591, 0.134039, 0.167211]"
CCCn1ccnc1-c1cn(C(Cc2ccccc2)C(N)=O)nn1,"[-0.322379, -0.096797, -0.026148, 0.02215, -0.124621, -0.037366, -0.546511, 0.226534, 0.064607, -0.116741, 0.158949, -0.029367, -0.211882, 0.09937, -0.152849, -0.09361, -0.108769, -0.09361, -0.152849, 0.616425, -0.675926, -0.693344, -0.205555, -0.280711, 0.10539, 0.10539, 0.10539, 0.080444, 0.080444, 0.080711, 0.080711, 0.149877, 0.127166, 0.18779, 0.141358, 0.102994, 0.102994, 0.116922, 0.105897, 0.104045, 0.105897, 0.116922, 0.39033, 0.39033]"
Cc1cccc(C)c1OCc1nnc(SCC(C)(C)O)n1N,"[-0.359625, 0.066011, -0.164577, -0.109652, -0.164577, 0.066011, -0.359625, 0.111041, -0.260425, -0.013397, 0.216638, -0.366359, -0.376191, 0.169931, -0.087581, -0.223104, 0.447569, -0.439343, -0.439343, -0.612173, 0.129312, -0.567742, 0.120547, 0.120547, 0.120547, 0.111319, 0.103946, 0.111319, 0.120547, 0.120547, 0.120547, 0.111624, 0.111624, 0.130823, 0.130823, 0.125197, 0.125197, 0.125197, 0.125197, 0.125197, 0.125197, 0.434811, 0.308227, 0.308227]"
FC(F)(F)c1c(I)cncc1OC1CC1,"[-0.24953, 0.785589, -0.24953, -0.24953, -0.21713, 0.033727, -0.037304, 0.039188, -0.31654, -0.00594, 0.240738, -0.245541, 0.153588, -0.268061, -0.268061, 0.116659, 0.125671, 0.091674, 0.130083, 0.130083, 0.130083, 0.130083]"
CCc1c(C(=O)NCc2ccccn2)c(C2CC2)nn1-c1ccccc1,"[-0.312334, -0.1325, 0.139688, -0.284838, 0.593752, -0.667217, -0.389064, -0.031903, 0.248406, -0.184526, -0.02602, -0.151692, 0.104349, -0.463361, 0.184381, -0.060901, -0.221562, -0.221562, -0.437612, 0.090727, 0.141584, -0.170559, -0.078207, -0.104248, -0.078207, -0.170559, 0.105228, 0.105228, 0.105228, 0.096676, 0.096676, 0.351095, 0.093674, 0.093674, 0.120552, 0.123097, 0.124712, 0.094654, 0.101522, 0.114548, 0.114548, 0.114548, 0.114548, 0.135139, 0.115304, 0.112887, 0.115304, 0.135139]"
COCCc1ncc(-c2c(C)c(C3CC3(C)C)nc(N)c2C#N)cn1,"[-0.13365, -0.305892, 0.084443, -0.275989, 0.44072, -0.448696, 0.120612, -0.025704, 0.054276, -0.016143, -0.359506, 0.262411, -0.157771, -0.301418, 0.237953, -0.384773, -0.378676, -0.513935, 0.453001, -0.648541, -0.202486, 0.349076, -0.556186, 0.121269, -0.448516, 0.088803, 0.088323, 0.105286, 0.061732, 0.060134, 0.115591, 0.116813, 0.124033, 0.119622, 0.127204, 0.117558, 0.111091, 0.115277, 0.123907, 0.115314, 0.111305, 0.109375, 0.116134, 0.108526, 0.114069, 0.38397, 0.374753, 0.125302]"
CN1c2c(c[nH]c2Br)C2C[NH+](C)CCC12,"[-0.215853, -0.187955, -0.006561, -0.119183, -0.074442, -0.268205, 0.047633, -0.10359, -0.042127, -0.063266, 0.031171, -0.242253, -0.035302, -0.21052, 0.086574, 0.100843, 0.100843, 0.100843, 0.12894, 0.364262, 0.090845, 0.121095, 0.121095, 0.339899, 0.14189, 0.14189, 0.14189, 0.120067, 0.120067, 0.107455, 0.107455, 0.054501]"
[N+]1(=C2C3=NC=NC3=CC=C2)C=CN(Cc2ccccc2)C=C1,"[0.175133, 0.055041, 0.104925, -0.569781, 0.225823, -0.627841, 0.162156, -0.12089, -0.0887, -0.179126, 0.009678, 0.013459, 0.173515, -0.126524, 0.062435, -0.145747, -0.088855, -0.088478, -0.090047, -0.148424, 0.02501, 0.025227, 0.109634, 0.132494, 0.119587, 0.15438, 0.214236, 0.223334, 0.159728, 0.160521, 0.123068, 0.113116, 0.108817, 0.112775, 0.128817, 0.198791, 0.182712]"
Nc1ncnc2nc(C3CCCC[NH+]3Cc3ccc(F)cc3)ccc12,"[-0.624303, 0.489293, -0.57068, 0.327705, -0.60138, 0.405603, -0.49214, 0.241281, 0.02934, -0.179231, -0.126318, -0.149333, -0.037318, -0.033826, -0.098598, 0.039552, -0.108967, -0.225912, 0.302615, -0.168215, -0.225912, -0.108967, -0.207041, -0.012096, -0.149839, 0.397629, 0.397629, 0.092821, 0.12748, 0.108913, 0.108913, 0.085597, 0.085597, 0.099069, 0.099069, 0.116395, 0.116395, 0.297422, 0.133293, 0.133293, 0.132594, 0.152831, 0.152831, 0.132594, 0.162682, 0.151642]"
Cc1cccc2c(Sc3ccccc3S(C)(=O)=O)ncnc12,"[-0.37057, 0.096985, -0.126328, -0.067327, -0.12233, -0.042906, 0.228889, -0.056885, 0.060793, -0.122122, -0.041824, -0.081338, -0.068185, -0.163499, 1.209266, -0.557405, -0.673784, -0.673784, -0.443576, 0.274617, -0.428741, 0.19268, 0.122741, 0.122741, 0.122741, 0.124884, 0.121464, 0.090688, 0.140978, 0.13119, 0.129489, 0.134738, 0.211499, 0.211499, 0.211499, 0.101221]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)C=C2/C(=N/C(=O)N)N(C)C,"[-0.452473, 0.602725, -0.459904, 0.018334, -0.127412, -0.045662, 0.295416, -0.205315, -0.077973, -0.25717, 0.402786, -0.429791, -0.429791, -0.196883, -0.034352, 0.371999, -0.672838, 0.782581, -0.758469, -0.743372, -0.01325, -0.22752, -0.22752, 0.119762, 0.158896, 0.142099, 0.134185, 0.134185, 0.134185, 0.134185, 0.134185, 0.134185, 0.160287, 0.384891, 0.384891, 0.121653, 0.121653, 0.121653, 0.121653, 0.121653, 0.121653]"
CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1,"[-0.361934, 0.125452, -0.287823, 0.606723, -0.589099, -0.066909, -0.226034, -0.093679, 0.098282, 0.149556, -0.221809, 0.095848, -0.332687, 0.294141, -0.176585, -0.133154, 0.128899, 0.025349, -0.12594, -0.086777, -0.088997, -0.086763, -0.128592, 0.12224, 0.118367, 0.117808, 0.073331, 0.077526, 0.130272, 0.123073, 0.123603, 0.124303, 0.116627, 0.113754, 0.116131, 0.125497]"
Cn1c(=O)c2c(=O)c(Br)c(O)oc2c2ccccc12,"[-0.225145, -0.077828, 0.523912, -0.632952, -0.288814, 0.471714, -0.607857, -0.27098, -0.045495, 0.509417, -0.484712, -0.184699, 0.284979, -0.098746, -0.086948, -0.115233, -0.04117, -0.196994, 0.178109, 0.127629, 0.127629, 0.127629, 0.500354, 0.125723, 0.121904, 0.123813, 0.13476]"
O=C(OC1C2(C)C3(OC3)C(OC3C(C)=CCCC23C)C1)C,"[-0.647378, 0.725579, -0.298105, 0.165765, 0.018996, -0.374041, 0.143139, -0.333598, -0.096131, 0.138666, -0.336514, 0.109815, 0.080558, -0.367719, -0.198798, -0.102462, -0.169174, 0.093037, -0.382865, -0.274707, -0.510262, 0.057353, 0.113053, 0.111554, 0.124914, 0.125873, 0.124279, 0.069547, 0.039876, 0.113765, 0.118701, 0.114058, 0.099433, 0.076932, 0.08309, 0.07409, 0.086226, 0.113144, 0.114947, 0.121665, 0.11416, 0.116712, 0.15532, 0.174617, 0.172891]"
COc1ccc(OC)c(C2(C[NH3+])CC(C)(C)C2)c1,"[-0.126828, -0.263695, 0.237145, -0.225233, -0.212366, 0.177136, -0.192015, -0.13634, -0.033811, 0.113648, -0.012779, -0.439664, -0.268669, 0.252678, -0.38212, -0.394397, -0.272215, -0.250619, 0.103651, 0.103651, 0.103651, 0.129476, 0.129287, 0.102902, 0.102902, 0.102902, 0.09884, 0.09884, 0.393267, 0.393267, 0.393267, 0.100745, 0.100745, 0.107173, 0.107173, 0.107173, 0.107173, 0.107173, 0.107173, 0.100745, 0.100745, 0.128219]"
[NH3+]Cc1ccc(F)c(CSc2ccccc2F)c1,"[-0.437864, 0.008557, 0.038432, -0.114814, -0.219014, 0.246221, -0.15091, 0.001506, -0.178171, -0.096589, -0.065605, -0.116435, -0.111637, -0.080061, -0.226907, 0.250178, -0.146688, -0.170225, 0.397651, 0.387735, 0.402069, 0.107654, 0.110239, 0.129494, 0.150438, 0.125442, 0.121405, 0.124151, 0.114431, 0.114811, 0.149962, 0.134546]"
CCOC(=O)c1c(O)n(C(C)C)c2ncccc2c1=O,"[-0.365336, 0.124167, -0.296935, 0.675768, -0.627258, -0.428971, 0.459536, -0.469787, -0.180545, 0.233937, -0.387721, -0.388602, 0.319222, -0.361621, 0.121462, -0.16225, -0.023198, -0.150839, 0.442819, -0.648903, 0.118427, 0.117198, 0.12316, 0.075646, 0.072211, 0.449048, 0.071832, 0.127567, 0.113292, 0.122431, 0.111257, 0.126436, 0.121387, 0.103903, 0.136227, 0.125031]"
O=C1OCCN1C(c1ccccn1)n1nnc2ccccc12,"[-0.652513, 0.699163, -0.316309, 0.069433, -0.054191, -0.259763, 0.136803, 0.180949, -0.163374, -0.015379, -0.141165, 0.112517, -0.407175, 0.01076, -0.076241, -0.33944, 0.12277, -0.138025, -0.102475, -0.070203, -0.166272, 0.079259, 0.099143, 0.099143, 0.092647, 0.092647, 0.11022, 0.129726, 0.125176, 0.133297, 0.095832, 0.136618, 0.118021, 0.116426, 0.141974]"
CN(C)C(=O)Cc1nc(-c2cc(Cl)sc2Cl)cs1,"[-0.231537, -0.072786, -0.21535, 0.543978, -0.682765, -0.327026, 0.237595, -0.435068, 0.202525, -0.01234, -0.210982, 0.055687, -0.058187, 0.060105, 0.012272, -0.049039, -0.25842, 0.06912, 0.115225, 0.115225, 0.115225, 0.115225, 0.115225, 0.115225, 0.160411, 0.160411, 0.168679, 0.191371]"
S(c1cncc(N2CC[NH2+]CCC2)c1)CC1C=CC=C1,"[-0.111655, 0.042392, 0.013539, -0.393517, -0.028298, 0.153753, -0.179449, -0.074414, -0.024566, -0.188838, -0.00238, -0.178577, -0.031884, -0.199786, -0.159304, 0.039069, -0.163143, -0.115006, -0.11772, -0.165037, 0.097024, 0.103412, 0.111635, 0.091323, 0.120199, 0.11294, 0.359218, 0.368496, 0.099022, 0.101997, 0.105718, 0.086813, 0.100729, 0.083524, 0.146648, 0.107912, 0.115126, 0.096379, 0.112554, 0.118417, 0.122264, 0.123471]"
N#Cc1ncn(C(=O)c2ccc(Cl)cc2)c1C#N,"[-0.409718, 0.296475, 0.120928, -0.396887, 0.193788, -0.100671, 0.538643, -0.453836, -0.083463, -0.07495, -0.149792, 0.176109, -0.127812, -0.149792, -0.07495, 0.064766, 0.285672, -0.412293, 0.167503, 0.146569, 0.148571, 0.148571, 0.146569]"
CC1(C)CCCN1S(=O)(=O)c1sccc1Br,"[-0.418914, 0.341368, -0.418914, -0.199942, -0.13808, 0.009267, -0.353448, 1.17533, -0.622444, -0.622444, -0.283674, 0.183048, -0.132625, -0.160224, 0.110365, -0.057598, 0.119906, 0.119906, 0.119906, 0.119906, 0.119906, 0.119906, 0.099307, 0.099307, 0.092171, 0.092171, 0.065159, 0.065159, 0.194273, 0.161946]"
COc1ccc(C2=Nn3c(C[NH3+])nnc3-c3ccccc3C2)cc1,"[-0.131315, -0.243409, 0.273193, -0.223844, -0.09361, -0.026004, 0.28546, -0.296779, 0.060405, 0.233516, -0.036278, -0.413364, -0.366425, -0.369766, 0.233418, -0.045265, -0.096369, -0.101191, -0.068654, -0.14715, 0.09968, -0.267343, -0.09361, -0.223844, 0.108087, 0.108087, 0.108087, 0.135903, 0.122299, 0.152749, 0.152749, 0.385633, 0.385633, 0.385633, 0.114684, 0.121638, 0.116553, 0.122863, 0.139876, 0.139876, 0.122299, 0.135903]"
NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,"[-0.671971, 0.583729, -0.710804, -0.0383, -0.179936, -0.189581, -0.044916, -0.048416, 0.282952, -0.382534, 0.11692, -0.165326, 0.770891, -0.251166, -0.251166, -0.251166, -0.080547, 0.051389, -0.050375, 0.386521, 0.386521, 0.155819, 0.141589, 0.139647, 0.124833, 0.175393]"
CCOC(=O)C1=NC2=CC3Oc4ccccc4C3=CC2=C1,"[-0.365154, 0.127654, -0.288549, 0.5862, -0.58387, 0.144875, -0.503451, 0.165708, -0.112208, 0.160833, -0.287969, 0.239341, -0.220856, -0.057143, -0.136677, -0.099696, -0.064556, 0.034625, -0.18946, 0.078319, -0.24829, 0.11957, 0.119492, 0.12303, 0.078167, 0.075129, 0.16512, 0.148267, 0.142626, 0.11409, 0.11276, 0.125896, 0.141917, 0.154258]"
BrC(P([O-])([O-])=O)(C([O-])=O)Cc1n2c(nc1)cccc2,"[-0.353458, -0.091896, 1.285361, -0.891344, -0.88746, -0.868425, 0.666276, -0.718248, -0.737797, -0.185068, 0.139533, -0.035286, 0.276842, -0.508236, 0.005376, -0.243471, -0.175237, -0.222547, -0.023795, 0.109748, 0.052212, 0.134702, 0.077508, 0.038999, 0.062975, 0.092734]"
Nc1c(Cl)cnn1C(c1cccs1)C1CC1,"[-0.682039, 0.260937, -0.096434, -0.092281, -0.064073, -0.412921, 0.02561, 0.092122, -0.028856, -0.166079, -0.118504, -0.196823, 0.06517, -0.052304, -0.232662, -0.232662, 0.361748, 0.361748, 0.147617, 0.096856, 0.140192, 0.126958, 0.162778, 0.090621, 0.110821, 0.110821, 0.110821, 0.110821]"
O=C([O-])C1(c2ccoc2Br)CCOCC1,"[-0.805069, 0.679041, -0.827445, 0.016307, -0.044076, -0.253243, 0.039957, -0.164478, 0.126744, -0.054238, -0.206592, 0.076602, -0.369428, 0.076602, -0.206592, 0.157106, 0.136436, 0.093123, 0.093123, 0.062469, 0.062469, 0.062469, 0.062469, 0.093123, 0.093123]"
NC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,"[-0.68481, 0.632174, -0.689185, -0.133624, -0.049063, 0.115413, -0.358527, 0.521822, -0.620477, -0.029488, -0.097224, -0.010115, -0.030079, -0.122217, -0.107809, -0.081992, -0.194106, 0.213416, -0.282008, 0.628806, -0.5554, -0.162017, 0.400303, 0.400303, 0.164596, 0.397384, 0.128324, 0.103015, 0.1147, 0.115326, 0.141826, 0.13073]"
O=C([O-])C1c2ccccc2C(=O)N(C2CCCC2)C1c1ccco1,"[-0.824137, 0.712382, -0.80495, -0.203769, 0.093469, -0.141666, -0.071024, -0.10813, -0.090824, -0.098534, 0.49854, -0.649932, -0.202339, 0.148071, -0.181883, -0.113382, -0.113382, -0.181883, 0.054995, 0.156594, -0.22127, -0.198475, 0.019974, -0.183528, 0.10686, 0.11135, 0.113467, 0.114676, 0.10792, 0.059803, 0.077864, 0.077864, 0.065026, 0.065026, 0.065026, 0.065026, 0.077864, 0.077864, 0.081406, 0.159971, 0.149203, 0.128867]"
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]"
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]"
CC(C)NS(=O)(=O)Cc1cnc(C(C)C)s1,"[-0.395687, 0.282032, -0.395687, -0.586298, 1.26418, -0.674223, -0.674223, -0.361206, 0.020548, -0.00705, -0.451505, 0.195978, 0.071356, -0.359496, -0.359496, 0.027361, 0.11604, 0.11604, 0.11604, 0.048631, 0.11604, 0.11604, 0.11604, 0.360313, 0.198921, 0.198921, 0.137676, 0.08057, 0.113691, 0.113691, 0.113691, 0.113691, 0.113691, 0.113691]"
O=C([O-])c1ccc(C(F)F)c(Br)c1,"[-0.817143, 0.695607, -0.813616, -0.036583, -0.092287, -0.098915, -0.072407, 0.424637, -0.229863, -0.229863, 0.087918, -0.117262, -0.138112, 0.118416, 0.127727, 0.064012, 0.127733]"
CC1(O)CC(c2nc(Br)c3c(N)nccn23)C1,"[-0.440953, 0.435115, -0.68247, -0.265968, -0.026419, 0.269142, -0.519888, 0.128478, -0.065897, -0.076564, 0.446994, -0.636515, -0.558702, 0.040019, -0.127993, 0.038229, -0.265968, 0.125551, 0.125551, 0.125551, 0.449396, 0.104571, 0.104571, 0.088584, 0.366727, 0.366727, 0.11048, 0.13251, 0.104571, 0.104571]"
O=C1CCC2(C(=O)OCc3ccccc3)CCCN12,"[-0.673966, 0.575445, -0.263916, -0.167531, 0.100172, 0.576039, -0.591318, -0.272214, 0.025939, 0.06113, -0.143812, -0.094118, -0.104922, -0.094118, -0.143812, -0.185603, -0.132245, -0.000182, -0.226195, 0.137044, 0.137044, 0.106678, 0.106678, 0.089969, 0.089969, 0.11412, 0.108475, 0.109103, 0.108475, 0.11412, 0.10033, 0.10033, 0.08898, 0.08898, 0.077466, 0.077466]"
O=C([O-])CC(C[NH+]1CCc2ccccc2C1)c1ccccn1,"[-0.777088, 0.730081, -0.859567, -0.299591, -0.039624, -0.069261, -0.012561, -0.030454, -0.186849, 0.056819, -0.152364, -0.101731, -0.106694, -0.141898, 0.023999, -0.071053, 0.226253, -0.183707, -0.020158, -0.151366, 0.105796, -0.453342, 0.12079, 0.12079, 0.095763, 0.110198, 0.110198, 0.336041, 0.110761, 0.110761, 0.111773, 0.111773, 0.114254, 0.10876, 0.109707, 0.114123, 0.130939, 0.130939, 0.12452, 0.122977, 0.123869, 0.095427]"
CS(=O)(=O)N1CC(Oc2ncccc2F)C2OCCCC12,"[-0.568563, 1.257709, -0.657031, -0.680342, -0.340074, -0.079405, 0.14549, -0.291988, 0.32276, -0.485813, 0.089003, -0.152068, -0.161713, 0.156675, -0.1299, 0.086757, -0.279381, 0.071778, -0.157109, -0.162175, 0.074721, 0.217415, 0.219979, 0.219305, 0.113807, 0.103059, 0.072671, 0.096289, 0.127948, 0.161223, 0.061826, 0.069629, 0.053951, 0.084325, 0.083274, 0.093687, 0.080708, 0.081571]"
O=C1[C@H]2C3=CC[C@@H]4[C@@H]([C@@]3(C[C@H]2O)CC1)CC[C@]1(C)[C@@H](O)CC[C@@H]41,"[-0.58714, 0.533363, -0.226665, 0.012282, -0.15116, -0.142423, -0.032319, -0.042282, 0.089273, -0.258663, 0.281921, -0.63294, -0.155497, -0.262322, -0.148915, -0.174826, 0.081626, -0.377064, 0.216181, -0.65703, -0.208702, -0.157594, -0.043647, 0.119263, 0.102616, 0.082993, 0.0816, 0.058891, 0.053512, 0.093634, 0.099868, 0.037728, 0.428274, 0.089116, 0.081135, 0.115813, 0.132588, 0.074154, 0.07723, 0.070258, 0.071378, 0.111155, 0.116731, 0.114024, 0.042979, 0.41734, 0.081695, 0.08518, 0.07556, 0.072958, 0.056868]"
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3csnn3)nc2c1,"[-0.216548, -0.250893, -0.216548, 1.14717, -0.649617, -0.649617, -0.13415, -0.08645, -0.163908, 0.181115, -0.323471, 0.336015, 0.082987, -0.208262, 0.270657, -0.211056, -0.144996, -0.546992, 0.16212, -0.128047, 0.115878, 0.115878, 0.115878, 0.115878, 0.115878, 0.115878, 0.129048, 0.155586, 0.388788, 0.232278, 0.149518]"
Cn1nc(N)c2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc12,"[-0.234024, 0.130981, -0.550712, 0.401319, -0.664759, -0.247285, 0.133568, 0.03826, -0.10637, -0.151391, 0.159192, -0.146594, -0.153559, -0.106367, -0.208626, 0.350652, -0.561919, 0.471283, -0.656144, -0.564829, 0.287317, 0.122958, 0.122958, 0.122958, 0.357683, 0.357683, 0.129121, 0.140173, 0.140173, 0.129121, 0.37859, 0.37859]"
Cn1cnc(S(=O)(=O)N2CCCc3c(F)cc(F)cc32)c1Cl,"[-0.238686, 0.033438, 0.128087, -0.436987, -0.124356, 1.160591, -0.599524, -0.599524, -0.325142, -0.011038, -0.148171, -0.134658, -0.113802, 0.281523, -0.149131, -0.384155, 0.337295, -0.159777, -0.343249, 0.20203, 0.144831, -0.009985, 0.140673, 0.140673, 0.140673, 0.177636, 0.091765, 0.091765, 0.092907, 0.092907, 0.092302, 0.092302, 0.185873, 0.150912]"
Cc1cc(NS(=O)(=O)c2cn(C)c(C)n2)ncc1N,"[-0.364659, 0.117338, -0.296504, 0.408968, -0.554963, 1.266551, -0.679527, -0.679527, -0.072976, -0.077808, 0.046355, -0.235679, 0.361569, -0.433246, -0.483554, -0.487828, -0.012075, 0.15962, -0.710147, 0.127026, 0.127026, 0.127026, 0.155543, 0.356694, 0.18372, 0.134405, 0.134405, 0.134405, 0.152977, 0.152977, 0.152977, 0.104988, 0.341961, 0.341961]"
O=c1oc2c3c(c4c(c2cc1)cccc4)CCC(=O)O3,"[-0.651705, 0.633994, -0.235597, 0.1763, 0.104913, -0.009732, 0.019649, 0.041252, -0.073957, 0.012826, -0.292203, -0.145733, -0.089901, -0.090601, -0.134402, -0.13276, -0.299588, 0.681513, -0.606983, -0.258613, 0.150762, 0.173911, 0.129984, 0.114479, 0.11248, 0.113538, 0.111533, 0.120548, 0.154103, 0.16999]"
O=C(C[NH+]1CCCCC1)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.465905, 0.529412, -0.207665, 0.008725, -0.045416, -0.15292, -0.126752, -0.15292, -0.045416, -0.336393, 0.01837, -0.521599, 0.702914, -0.232577, -0.232577, -0.232577, 0.702914, -0.232577, -0.232577, -0.232577, 0.183609, 0.183609, 0.3205, 0.116267, 0.116267, 0.094431, 0.094431, 0.077719, 0.077719, 0.094431, 0.094431, 0.116267, 0.116267, 0.175228, 0.175228, 0.451709]"
C#CCNS(=O)(=O)c1ccc(C(=O)OC2CC(C)OC2=O)cc1,"[-0.390904, -0.001431, 0.072996, -0.55386, 1.201679, -0.631853, -0.631853, -0.100215, -0.07379, -0.078144, -0.045448, 0.606207, -0.565897, -0.283211, 0.087032, -0.265804, 0.270007, -0.410817, -0.31002, 0.601838, -0.597459, -0.078144, -0.07379, 0.281752, 0.10464, 0.10464, 0.369888, 0.140986, 0.141058, 0.11843, 0.128912, 0.128912, 0.064585, 0.12901, 0.12901, 0.12901, 0.141058, 0.140986]"
Cc1ccc(C(C)Nc2ncc(Br)cc2N)o1,"[-0.413965, 0.274955, -0.287239, -0.256959, 0.153054, 0.152508, -0.382925, -0.434035, 0.298463, -0.441473, 0.025964, 0.043987, -0.144362, -0.200425, 0.177268, -0.714285, -0.219004, 0.136178, 0.136178, 0.136178, 0.152501, 0.150044, 0.063132, 0.119161, 0.119161, 0.119161, 0.293932, 0.103023, 0.152844, 0.343491, 0.343491]"
Nn1c(SCc2cnn(-c3ccccc3)c2)nnc1-c1ccco1,"[-0.580978, 0.132376, 0.183896, -0.078804, -0.148444, 0.011905, -0.040519, -0.378223, 0.158547, 0.143597, -0.174514, -0.075805, -0.115955, -0.076748, -0.187687, -0.117714, -0.382491, -0.377886, 0.174664, 0.123321, -0.195405, -0.193781, 0.039656, -0.144849, 0.33161, 0.351998, 0.12388, 0.131614, 0.144495, 0.112687, 0.114994, 0.108913, 0.114396, 0.137544, 0.172626, 0.161466, 0.156924, 0.138694]"
CCn1ccc(C2C(C(N)=O)=C(C)[NH+]=C3NC=NN23)n1,"[-0.352307, -0.008546, 0.190433, -0.066248, -0.278412, 0.114188, 0.068074, -0.290029, 0.64225, -0.664058, -0.705514, 0.321694, -0.411029, -0.382246, 0.451395, -0.301686, 0.18164, -0.313926, 0.028474, -0.414567, 0.117073, 0.117073, 0.117073, 0.096149, 0.096149, 0.156383, 0.157329, 0.131781, 0.361024, 0.361024, 0.149024, 0.149024, 0.149024, 0.414903, 0.422921, 0.194465]"
O=C1Nc2c(cccc2)N2C1=NN(c1ccc(C)cc1)C2,"[-0.652836, 0.528736, -0.352, 0.145422, 0.103762, -0.188393, -0.095015, -0.111921, -0.18477, -0.118791, 0.16907, -0.401187, -0.054655, 0.144186, -0.177361, -0.148997, 0.140167, -0.373681, -0.142317, -0.191746, 0.065152, 0.386642, 0.133406, 0.115182, 0.113864, 0.145372, 0.110101, 0.113998, 0.116483, 0.116185, 0.116111, 0.114992, 0.126271, 0.100144, 0.088425]"
CCn1nc(C)c(C=Cc2ncc(C(=O)[O-])c(C(C)C)n2)c1C,"[-0.352047, 0.006946, 0.121501, -0.502676, 0.236318, -0.380367, -0.151825, -0.025436, -0.247383, 0.419232, -0.46532, 0.138738, -0.197598, 0.720526, -0.811954, -0.812362, 0.273142, 0.051196, -0.348433, -0.349055, -0.469521, 0.16364, -0.389608, 0.122105, 0.114948, 0.111154, 0.089389, 0.093329, 0.133745, 0.130105, 0.133687, 0.087966, 0.117944, 0.106383, 0.065663, 0.107043, 0.10445, 0.114168, 0.107139, 0.112203, 0.100039, 0.14839, 0.137781, 0.134717]"
O=C([O-])C1COC(c2ccccc2Br)=N1,"[-0.797454, 0.6955, -0.836844, 0.011907, 0.042481, -0.293051, 0.428475, -0.060012, -0.085793, -0.096185, -0.057846, -0.140594, 0.093951, -0.116474, -0.565922, 0.09111, 0.091455, 0.091455, 0.120343, 0.122836, 0.124757, 0.135905]"
CC[NH+](CC)CC(C)NC(=O)C1CCCC(C)C1[NH3+],"[-0.359405, 0.009166, -0.008695, 0.000156, -0.363365, -0.125234, 0.206276, -0.399021, -0.431975, 0.568426, -0.66124, -0.178722, -0.135749, -0.130169, -0.168666, 0.017969, -0.372939, 0.151809, -0.472988, 0.122967, 0.135661, 0.119356, 0.102859, 0.112816, 0.318843, 0.105775, 0.116823, 0.133004, 0.117301, 0.127651, 0.134353, 0.108635, 0.072346, 0.131523, 0.122988, 0.129297, 0.351314, 0.12865, 0.07952, 0.090213, 0.079861, 0.079529, 0.084879, 0.078427, 0.067064, 0.109745, 0.116028, 0.115315, 0.077158, 0.387852, 0.391771, 0.404844]"
O=c1c2c(O)cc3c(c2n(C)c2c1cccc2)C1C(O3)C(O)(C)CO1,"[-0.641105, 0.43133, -0.278669, 0.387865, -0.512286, -0.407867, 0.2936, -0.239039, 0.189387, -0.043101, -0.226108, 0.16988, -0.131655, -0.077365, -0.129433, -0.054136, -0.201876, 0.136801, 0.058023, -0.260524, 0.322989, -0.643317, -0.424177, -0.040585, -0.331564, 0.469053, 0.18501, 0.132712, 0.13097, 0.108792, 0.106844, 0.114729, 0.115547, 0.132889, 0.071756, 0.098139, 0.425551, 0.130078, 0.134107, 0.128066, 0.093151, 0.075536]"
CCC(C(=O)[O-])n1c(-c2ccco2)c(C(=O)[O-])sc1=O,"[-0.317585, -0.107433, -0.00977, 0.684455, -0.787636, -0.825477, -0.137402, 0.062309, 0.147007, -0.206801, -0.201271, 0.03006, -0.1592, -0.194228, 0.725717, -0.782314, -0.806163, -0.000408, 0.452034, -0.576889, 0.101046, 0.101046, 0.101046, 0.078301, 0.078301, 0.099416, 0.160976, 0.152481, 0.138379]"
Cc1ccc2c(c1)=NC([NH+]1CCC(C(=O)N3CCOCC3)CC1)N=2,"[-0.389315, 0.213111, -0.086108, -0.153875, 0.245625, 0.251104, -0.247266, -0.470605, 0.305757, -0.056424, -0.02693, -0.168317, -0.103227, 0.508504, -0.677697, -0.157783, -0.067149, 0.050385, -0.35889, 0.050385, -0.067149, -0.168317, -0.02693, -0.451832, 0.137394, 0.137394, 0.137394, 0.141981, 0.141966, 0.143048, 0.15932, 0.349227, 0.118476, 0.118476, 0.108865, 0.108865, 0.100781, 0.098207, 0.098207, 0.075563, 0.075563, 0.075563, 0.075563, 0.098207, 0.098207, 0.108865, 0.108865, 0.118476, 0.118476]"
O=S(=O)(C=Cc1ccccc1)N1CCO[C@H](Cc2ccccc2)C1,"[-0.653038, 1.203903, -0.653038, -0.341462, 0.003611, 0.080401, -0.132741, -0.093425, -0.088077, -0.093425, -0.132741, -0.304912, -0.060755, 0.047495, -0.346357, 0.186056, -0.236051, 0.110801, -0.165654, -0.097696, -0.115354, -0.097696, -0.165654, -0.094971, 0.196124, 0.129798, 0.121342, 0.111637, 0.111425, 0.111637, 0.121342, 0.091659, 0.091659, 0.079732, 0.079732, 0.046985, 0.105846, 0.105846, 0.11346, 0.107086, 0.105054, 0.107086, 0.11346, 0.094934, 0.094934]"
COCC(C)Nc1ncnc(Sc2cccc3cccnc23)c1N,"[-0.126605, -0.314315, -0.001077, 0.181786, -0.390581, -0.374047, 0.350738, -0.522667, 0.262872, -0.525031, 0.135092, -0.127158, -0.009261, -0.099638, -0.086874, -0.097684, 0.035703, -0.097684, -0.146602, 0.129325, -0.426254, 0.160584, 0.081196, -0.643426, 0.091483, 0.091483, 0.091483, 0.079938, 0.079938, 0.055318, 0.119192, 0.119192, 0.119192, 0.328557, 0.085224, 0.130845, 0.123597, 0.12931, 0.12931, 0.132828, 0.099755, 0.322481, 0.322481]"
COc1ccccc1-n1nc(C(N)=O)c(=N)s1,"[-0.130186, -0.219502, 0.203853, -0.226717, -0.060208, -0.123662, -0.139241, 0.021007, 0.009887, -0.192516, -0.013048, 0.625759, -0.661594, -0.70315, 0.264761, -0.680353, 0.009666, 0.110669, 0.110669, 0.110669, 0.132472, 0.116153, 0.116721, 0.12858, 0.401633, 0.401633, 0.386048]"
NC(=O)N1CCC2(CC1)CC(C(=O)NC1CC1)Oc1ccccc12,"[-0.770991, 0.702146, -0.777552, -0.246209, -0.008774, -0.20407, 0.135877, -0.20407, -0.008774, -0.249589, 0.080834, 0.527858, -0.689516, -0.390068, 0.14769, -0.261006, -0.261006, -0.263362, 0.224871, -0.22048, -0.088795, -0.13969, -0.126655, -0.069934, 0.396454, 0.396454, 0.079166, 0.079166, 0.096935, 0.096935, 0.096935, 0.096935, 0.079166, 0.079166, 0.107253, 0.107253, 0.087115, 0.325003, 0.079612, 0.12442, 0.12442, 0.12442, 0.12442, 0.132948, 0.108926, 0.106136, 0.112029]"
Cc1csc(Nc2ccc(Cl)cc2)[n+]1C(=O)c1cccs1,"[-0.403264, 0.253907, -0.287292, 0.141569, 0.317185, -0.320701, 0.198513, -0.147668, -0.139285, 0.155108, -0.135532, -0.139285, -0.147668, -0.212889, 0.544659, -0.452378, -0.171494, -0.077047, -0.111862, -0.139082, 0.140479, 0.147888, 0.147888, 0.147888, 0.229391, 0.373414, 0.150447, 0.145115, 0.145115, 0.150447, 0.159045, 0.149542, 0.187853]"
O1c2c(ccc3c2[C@@H](O)N(C)c2c-3ccc3c2cc2c(c3)OCO2)OC1,"[-0.27762, 0.132166, 0.160762, -0.20483, -0.148085, 0.025498, -0.133305, 0.333243, -0.608092, -0.253456, -0.215034, 0.087929, -0.029752, -0.136144, -0.162009, 0.070667, -0.002258, -0.256467, 0.170144, 0.167618, -0.267887, -0.268967, 0.221002, -0.266538, -0.278374, 0.223925, 0.144068, 0.117259, 0.031186, 0.444216, 0.10018, 0.10018, 0.10018, 0.108027, 0.116968, 0.137235, 0.153049, 0.091393, 0.091393, 0.090265, 0.090265]"
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]"
O=C(N1CC(c2ccccn2)C1)C1(c2ccccc2)CC12CCCC2,"[-0.652346, 0.512349, -0.19255, -0.045632, -0.068029, 0.253171, -0.189217, -0.022935, -0.156235, 0.108813, -0.468528, -0.045632, -0.08306, 0.07139, -0.144605, -0.091931, -0.111382, -0.091931, -0.144605, -0.311343, 0.154473, -0.166154, -0.111767, -0.111767, -0.166154, 0.091717, 0.091717, 0.092275, 0.130979, 0.118861, 0.127734, 0.091005, 0.091717, 0.091717, 0.11107, 0.106932, 0.106944, 0.106932, 0.11107, 0.126661, 0.126661, 0.073102, 0.073102, 0.064801, 0.064801, 0.064801, 0.064801, 0.073102, 0.073102]"
Clc1ccc(C[NH+]2CC(/C=C/c3c(OC)cccc3)OCC2)cc1,"[-0.145948, 0.156462, -0.155971, -0.118739, 0.058453, -0.09797, 0.014016, -0.126821, 0.183353, -0.183158, -0.113054, -0.015823, 0.217806, -0.225237, -0.135118, -0.243708, -0.073188, -0.141669, -0.123832, -0.344759, 0.048146, -0.084413, -0.119225, -0.157612, 0.136822, 0.137621, 0.137935, 0.134201, 0.320882, 0.148679, 0.13886, 0.072974, 0.1226, 0.105927, 0.103884, 0.104537, 0.114146, 0.127835, 0.110545, 0.107558, 0.113062, 0.095656, 0.078316, 0.138023, 0.111384, 0.129026, 0.137536]"
[NH+](CC1=C(C[NH+](C)C)C2c3c(cccc3)C1c1c2cccc1)(C)C,"[0.086846, -0.10801, -0.004436, -0.000309, -0.11094, 0.090585, -0.255346, -0.236635, -0.088103, 0.03785, 0.038457, -0.149992, -0.107008, -0.104818, -0.150571, -0.08864, 0.027312, 0.025489, -0.148525, -0.102528, -0.106433, -0.149314, -0.233448, -0.257463, 0.296813, 0.14224, 0.15485, 0.142644, 0.154757, 0.294086, 0.159376, 0.144454, 0.150608, 0.114714, 0.169896, 0.144939, 0.119573, 0.118478, 0.104709, 0.103946, 0.11798, 0.118971, 0.121153, 0.106667, 0.107874, 0.122334, 0.117092, 0.142558, 0.168444, 0.151239, 0.144582, 0.161006]"
C[NH+]1CC(CO)CC2c3cccc4c3C(C=N4)CC12,"[-0.247958, 0.008866, -0.067241, -0.030632, 0.100331, -0.642206, -0.191091, -0.051259, 0.053727, -0.158344, -0.09194, -0.18512, 0.18419, -0.056418, -0.037728, 0.139869, -0.461845, -0.202395, 0.089524, 0.146441, 0.146441, 0.146441, 0.345879, 0.110197, 0.110197, 0.078658, 0.059542, 0.059542, 0.450614, 0.090275, 0.090275, 0.089599, 0.117099, 0.110059, 0.127444, 0.1257, 0.120453, 0.109397, 0.109397, 0.104023]"
CC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C,"[-0.494079, 0.574897, -0.55595, -0.154262, -0.049656, -0.051357, 0.327959, -0.488918, 0.193356, -0.069563, 0.04159, -0.250783, 0.271131, -0.233715, -0.070431, -0.140935, -0.070431, -0.233715, -0.373321, 0.343106, -0.422179, 0.165688, 0.165688, 0.165688, 0.166697, 0.102003, 0.102003, 0.135596, 0.109256, 0.105871, 0.109256, 0.135596, 0.147972, 0.147972, 0.147972]"
CS(=O)(=O)c1c[nH]nc1C1CCCN(C(=O)c2cncnc2)C1,"[-0.548613, 1.234101, -0.690547, -0.690547, -0.322148, 0.028524, -0.067393, -0.339886, 0.191646, -0.047812, -0.149883, -0.13853, -0.0307, -0.125998, 0.499386, -0.65964, -0.120071, 0.134077, -0.411419, 0.276968, -0.411419, 0.134077, -0.046251, 0.206077, 0.206077, 0.206077, 0.171078, 0.374112, 0.082924, 0.086285, 0.086285, 0.089867, 0.089867, 0.079623, 0.079623, 0.131917, 0.104457, 0.131917, 0.087947, 0.087947]"
COCc1nc(Cl)nn1-c1ccc(Cl)cc1,"[-0.139481, -0.279998, -0.027913, 0.307876, -0.562179, 0.376798, -0.049953, -0.396087, 0.094656, 0.141776, -0.141089, -0.14172, 0.150449, -0.140717, -0.14172, -0.141089, 0.101407, 0.101407, 0.101407, 0.108257, 0.108257, 0.135926, 0.148904, 0.148904, 0.135926]"
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]"
COC(=O)c1ccc(COn2nnc3ccc(Cl)cc23)o1,"[-0.125448, -0.241262, 0.563642, -0.607641, 0.029976, -0.13797, -0.233172, 0.24036, -0.043876, -0.176184, 0.186624, -0.147811, -0.296836, 0.114381, -0.10113, -0.162532, 0.175142, -0.122366, -0.222086, 0.067464, -0.173937, 0.1143, 0.1143, 0.1143, 0.170515, 0.182336, 0.128117, 0.128117, 0.1481, 0.144152, 0.170426]"
Cc1nc(N(C(N)=O)C(C)CC(=O)[O-])sc1C,"[-0.37659, 0.216421, -0.570484, 0.306531, -0.307801, 0.753164, -0.701485, -0.717423, 0.215762, -0.396018, -0.349513, 0.757701, -0.855447, -0.808054, -0.025478, -0.034131, -0.338857, 0.12587, 0.12587, 0.12587, 0.406076, 0.406076, 0.056116, 0.122338, 0.122338, 0.122338, 0.122439, 0.122439, 0.124644, 0.124644, 0.124644]"
O=C1Nc2ccccc2NC1Oc1cccc(Cl)c1,"[-0.630553, 0.522103, -0.380041, 0.129671, -0.188152, -0.125339, -0.11155, -0.200423, 0.148609, -0.466028, 0.207195, -0.29763, 0.287484, -0.2229, -0.048867, -0.20277, 0.184272, -0.144692, -0.304737, 0.377592, 0.135231, 0.105683, 0.108129, 0.133532, 0.346613, 0.095867, 0.136714, 0.119113, 0.132708, 0.153165]"
COc1ccc(OCCn2nnc(C#N)c2C(C)C)cc1,"[-0.125497, -0.266236, 0.233698, -0.204152, -0.200066, 0.234532, -0.2743, 0.04516, -0.086894, 0.124204, -0.124824, -0.284676, 0.014885, 0.318733, -0.476983, 0.092421, 0.077709, -0.358727, -0.358727, -0.200066, -0.204152, 0.103881, 0.103881, 0.103881, 0.129106, 0.131638, 0.077018, 0.077018, 0.125282, 0.125282, 0.085228, 0.116833, 0.116833, 0.116833, 0.116833, 0.116833, 0.116833, 0.131638, 0.129106]"
O=C(N(C)C)C[C@@H](COCc1ccccc1)CO,"[-0.691337, 0.527889, -0.053696, -0.232012, -0.224051, -0.295639, -0.024535, 0.019412, -0.300286, 0.024686, 0.071017, -0.151759, -0.10007, -0.114524, -0.093912, -0.159795, 0.100049, -0.612479, 0.112858, 0.112858, 0.112858, 0.112858, 0.112858, 0.112858, 0.118939, 0.118939, 0.068493, 0.068318, 0.068318, 0.06745, 0.06745, 0.107643, 0.104789, 0.104548, 0.104789, 0.107643, 0.056606, 0.056606, 0.413363]"
O=C([O-])c1snc(Br)c1Br,"[-0.795573, 0.72046, -0.766756, -0.140032, 0.268015, -0.41428, 0.219712, -0.060443, 0.007162, -0.038265]"
COCc1nc(C)cc(N2CC(=O)N(C(C)C)C(C)(C)C2)n1,"[-0.1313, -0.302274, -0.033647, 0.417392, -0.581219, 0.394766, -0.408752, -0.362859, 0.393468, -0.124938, -0.1621, 0.525282, -0.694359, -0.241409, 0.231248, -0.391785, -0.391785, 0.301479, -0.419817, -0.419817, -0.13325, -0.520875, 0.097348, 0.097348, 0.097348, 0.087152, 0.087152, 0.135631, 0.135631, 0.135631, 0.167115, 0.122941, 0.122941, 0.056814, 0.118441, 0.118441, 0.118441, 0.118441, 0.118441, 0.118441, 0.127856, 0.127856, 0.127856, 0.127856, 0.127856, 0.127856, 0.117858, 0.117858]"
COc1ccc(F)cc1C(O)(CC(=O)[O-])C(C)C,"[-0.138925, -0.179489, 0.202003, -0.208347, -0.218932, 0.268262, -0.177582, -0.253579, -0.056347, 0.325392, -0.632705, -0.404935, 0.749184, -0.781872, -0.838448, 0.04293, -0.353484, -0.353484, 0.104322, 0.104322, 0.104322, 0.12683, 0.145448, 0.138549, 0.364079, 0.126412, 0.126412, 0.05645, 0.102202, 0.102202, 0.102202, 0.102202, 0.102202, 0.102202]"
COCCN1CC=NC1=C1N=c2c(C)nn(-c3ccccc3C)c2=N1,"[-0.128916, -0.290687, 0.039266, -0.066909, -0.014108, -0.13612, 0.208943, -0.434115, 0.283965, 0.214871, -0.446294, 0.026433, 0.220713, -0.382318, -0.401417, 0.010006, 0.088308, -0.166093, -0.099031, -0.10188, -0.154226, 0.096488, -0.366015, 0.22361, -0.588733, 0.09404, 0.09404, 0.09404, 0.072437, 0.072437, 0.106965, 0.106965, 0.172791, 0.172791, 0.162192, 0.135471, 0.135471, 0.135471, 0.120736, 0.112912, 0.1083, 0.113506, 0.117899, 0.117899, 0.117899]"
CCc1nc(OCC(=O)OC)c2sc3cccc(F)c3c2n1,"[-0.305522, -0.180847, 0.444942, -0.516239, 0.435559, -0.220086, -0.106118, 0.632769, -0.589533, -0.255795, -0.129881, -0.1962, 0.053146, 0.049989, -0.161591, -0.034073, -0.248278, 0.302721, -0.156576, -0.148391, 0.253626, -0.488507, 0.106518, 0.106518, 0.106518, 0.100426, 0.100426, 0.14148, 0.14148, 0.115723, 0.115723, 0.115723, 0.136046, 0.121547, 0.156756]"
O=C([O-])c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1,"[-0.827734, 0.710788, -0.826261, -0.049127, -0.116246, -0.138482, 0.065245, -0.018595, -0.251905, 0.075665, 0.060003, -0.351786, 0.162977, -0.184328, -0.113703, -0.127938, -0.113703, -0.184328, 0.245364, -0.567652, 0.259382, -0.529559, -0.138482, -0.116246, 0.114811, 0.118601, 0.084525, 0.084525, 0.344507, 0.32776, 0.051834, 0.078793, 0.078793, 0.066631, 0.066631, 0.06749, 0.06749, 0.066631, 0.066631, 0.078793, 0.078793, 0.118601, 0.114811]"
Cc1ccc2c(c1)=C(N1CCCC1=O)C(C(=O)NC1CC1)N=2,"[-0.377703, 0.141686, -0.091038, -0.184787, 0.263832, -0.091544, -0.18089, 0.16523, -0.139129, -0.015095, -0.119193, -0.272826, 0.56038, -0.575474, -0.034798, 0.566077, -0.663896, -0.419039, 0.150396, -0.256244, -0.269743, -0.582323, 0.120545, 0.122425, 0.120953, 0.118468, 0.124583, 0.107981, 0.094207, 0.094287, 0.092901, 0.093139, 0.139135, 0.139071, 0.137097, 0.348203, 0.077982, 0.120575, 0.12983, 0.119342, 0.1254]"
Oc1cc2c(cc1)C[C@H]1[C@]3(C)[C@]2(C)CC[N@@H+](C)[C@H]3CCC1,"[-0.579764, 0.331061, -0.291459, 0.036138, 0.019767, -0.123454, -0.26534, -0.188905, -0.015894, 0.062546, -0.394639, 0.104109, -0.39807, -0.214924, -0.026726, 0.002164, -0.237528, 0.08136, -0.198481, -0.111687, -0.165675, 0.461909, 0.127274, 0.110097, 0.138615, 0.09187, 0.083553, 0.060493, 0.120584, 0.119321, 0.11728, 0.123422, 0.120672, 0.115568, 0.114619, 0.095574, 0.110717, 0.111277, 0.342092, 0.141094, 0.139291, 0.139126, 0.08558, 0.092447, 0.099326, 0.073552, 0.076769, 0.081038, 0.082244]"
O=c1[nH]nc2c(Sc3ccc(F)cc3)nccn12,"[-0.684544, 0.604573, -0.228292, -0.344159, 0.202793, 0.156186, -0.066484, 0.034504, -0.088456, -0.221181, 0.313303, -0.166149, -0.221181, -0.088456, -0.337967, -0.000532, -0.023417, -0.094048, 0.40119, 0.129655, 0.157504, 0.157504, 0.129655, 0.125677, 0.152322]"
[O-]C(=O)c1c(C(=O)OC)c2n(c3c(n(CC)c2=O)cccc3)c1,"[-0.831742, 0.705309, -0.784811, -0.137434, -0.145639, 0.635114, -0.616559, -0.259088, -0.1264, -0.042217, 0.051662, 0.078842, 0.111469, -0.126778, 0.025746, -0.355318, 0.463351, -0.616762, -0.1857, -0.081538, -0.100011, -0.167175, -0.051652, 0.113329, 0.124481, 0.112632, 0.092673, 0.087245, 0.110652, 0.116137, 0.123251, 0.13842, 0.114649, 0.118219, 0.151008, 0.154637]"
COc1cc(C(C(C)O)[NH+]2CC[NH2+]CC2)cc(OC)c1OC,"[-0.130866, -0.215777, 0.190621, -0.29162, 0.07783, -0.013951, 0.257859, -0.408106, -0.608788, -0.032059, -0.079902, -0.037264, -0.18675, -0.037264, -0.079902, -0.29162, 0.190621, -0.215777, -0.130866, 0.009979, -0.225973, -0.144896, 0.103489, 0.103489, 0.103489, 0.14032, 0.127627, 0.060915, 0.126952, 0.126952, 0.126952, 0.441093, 0.313803, 0.140245, 0.140245, 0.13575, 0.13575, 0.376417, 0.376417, 0.13575, 0.13575, 0.140245, 0.140245, 0.14032, 0.103489, 0.103489, 0.103489, 0.107262, 0.107262, 0.107262]"
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]"
c1ccc2c(c1)nnn2C1(n2cccc2)CCCC1,"[-0.101422, -0.076306, -0.16083, 0.080038, 0.127765, -0.137088, -0.359032, -0.118963, 0.011658, 0.304836, -0.057723, -0.10081, -0.219, -0.219, -0.10081, -0.222881, -0.11396, -0.11396, -0.222881, 0.117207, 0.116835, 0.12362, 0.135091, 0.136703, 0.136899, 0.136899, 0.136703, 0.111215, 0.111215, 0.078889, 0.078889, 0.078889, 0.078889, 0.111215, 0.111215]"
Cc1nc(-c2nnc(SCC(=O)[O-])n2C(C)c2ccccc2)co1,"[-0.452287, 0.486445, -0.532085, 0.055432, 0.255794, -0.356857, -0.352441, 0.207412, -0.046043, -0.296279, 0.747542, -0.820574, -0.825193, -0.090129, 0.135662, -0.388255, 0.031169, -0.138033, -0.086529, -0.10004, -0.086529, -0.138033, -0.006905, -0.181271, 0.161895, 0.161895, 0.161895, 0.147943, 0.147943, 0.083015, 0.131101, 0.131101, 0.131101, 0.112769, 0.107588, 0.106336, 0.107588, 0.112769, 0.173089]"
CCC(O)(C[NH3+])c1ccc2c(c1)CC(=O)CS2,"[-0.323489, -0.165123, 0.282271, -0.632184, -0.064704, -0.427861, 0.005944, -0.133577, -0.129343, -0.006528, 0.085763, -0.175711, -0.307545, 0.563143, -0.578257, -0.290476, -0.058106, 0.10568, 0.10568, 0.10568, 0.091147, 0.091147, 0.445026, 0.11571, 0.11571, 0.394943, 0.394943, 0.394943, 0.123986, 0.123251, 0.120531, 0.152558, 0.152558, 0.161146, 0.161146]"
O=c1n(C2CCCCC2)c(C)c(N2CCOCC2)c(=O)n1C,"[-0.653104, 0.600658, -0.195986, 0.137054, -0.187248, -0.114627, -0.124937, -0.114627, -0.187248, 0.257955, -0.409554, -0.14532, -0.161851, -0.071056, 0.055714, -0.372069, 0.055714, -0.071056, 0.472782, -0.594381, -0.182312, -0.198803, 0.071884, 0.084775, 0.084775, 0.070921, 0.070921, 0.068757, 0.068757, 0.070921, 0.070921, 0.084775, 0.084775, 0.147107, 0.147107, 0.147107, 0.077139, 0.077139, 0.063105, 0.063105, 0.063105, 0.063105, 0.077139, 0.077139, 0.123275, 0.123275, 0.123275]"
CCc1c(C(=O)NCC(c2ccc(OC)cc2)[NH+](C)C)cnn1C,"[-0.314706, -0.130937, 0.121696, -0.235893, 0.595009, -0.651477, -0.393647, -0.037283, 0.033814, -0.008083, -0.105929, -0.220685, 0.268235, -0.244935, -0.12868, -0.220685, -0.105929, 0.04778, -0.242493, -0.242493, -0.010436, -0.439171, 0.190996, -0.248292, 0.105115, 0.105115, 0.105115, 0.100456, 0.100456, 0.338223, 0.105377, 0.105377, 0.099105, 0.127507, 0.132713, 0.106867, 0.106867, 0.106867, 0.132713, 0.127507, 0.325485, 0.145762, 0.145762, 0.145762, 0.145762, 0.145762, 0.145762, 0.127897, 0.130298, 0.130298, 0.130298]"
COC(=O)C(NC(=O)Nc1cc(C)cc(C)c1)C(C)C,"[-0.132773, -0.242958, 0.600621, -0.58875, -0.012291, -0.492662, 0.703149, -0.6798, -0.457187, 0.268181, -0.302485, 0.18231, -0.3707, -0.276833, 0.18231, -0.3707, -0.302485, 0.094028, -0.370725, -0.370725, 0.115629, 0.115629, 0.115629, 0.095973, 0.340665, 0.364349, 0.124387, 0.117386, 0.117386, 0.117386, 0.111963, 0.117386, 0.117386, 0.117386, 0.124387, 0.063963, 0.110597, 0.110597, 0.110597, 0.110597, 0.110597, 0.110597]"
N#Cc1cc(C2CC2)nc(Cl)c1Br,"[-0.441545, 0.30701, 0.075281, -0.186452, 0.292556, -0.089824, -0.221225, -0.221225, -0.391791, 0.264551, -0.095823, -0.028697, -0.030084, 0.182449, 0.113668, 0.117787, 0.117787, 0.117787, 0.117787]"
N#Cc1ncc(Br)c(-c2ccccc2)n1,"[-0.400974, 0.254713, 0.366558, -0.372777, 0.124052, -0.004792, -0.037092, 0.242027, 0.007484, -0.126128, -0.087372, -0.090008, -0.087372, -0.126128, -0.398783, 0.151577, 0.120916, 0.115153, 0.112875, 0.115153, 0.120916]"
O1c2nc(N)nc(N)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,"[-0.281699, 0.411405, -0.697251, 0.651032, -0.67291, -0.704943, 0.466744, -0.632148, -0.144945, -0.361159, 0.168255, 0.020005, -0.131578, -0.093333, -0.096702, -0.093333, -0.131578, 0.111298, 0.028148, -0.133528, -0.088277, -0.102198, -0.088277, -0.133528, 0.385265, 0.385265, 0.372522, 0.372522, 0.116892, 0.110745, 0.108392, 0.110745, 0.116892, 0.100114, 0.111794, 0.109093, 0.109376, 0.109093, 0.111794]"
O=S(=O)(CC([NH2+]CCO)c1ccccc1)c1ccccc1,"[-0.656942, 1.14581, -0.656942, -0.395278, 0.135237, -0.232621, -0.037727, 0.104299, -0.629022, 0.010965, -0.136084, -0.089633, -0.091361, -0.089633, -0.136084, -0.123861, -0.077629, -0.087248, -0.056013, -0.087248, -0.077629, 0.192343, 0.192343, 0.11742, 0.3656, 0.3656, 0.111978, 0.111978, 0.065436, 0.065436, 0.449121, 0.126407, 0.112825, 0.112002, 0.112825, 0.126407, 0.131906, 0.125843, 0.121427, 0.125843, 0.131906]"
O1c2c(cccc2)C(n2cccc2)C12CC[NH2+]CC2,"[-0.31735, 0.235117, -0.074901, -0.104097, -0.137827, -0.071401, -0.221908, 0.001038, 0.014849, -0.108008, -0.233768, -0.225851, -0.102464, 0.260971, -0.254446, 0.011166, -0.202055, 0.019183, -0.25115, 0.120297, 0.105497, 0.10792, 0.137518, 0.119531, 0.132997, 0.131819, 0.132882, 0.125474, 0.125794, 0.117726, 0.108208, 0.110274, 0.382425, 0.364631, 0.112295, 0.097097, 0.119584, 0.110935]"
CN(C)c1nc2n(c(=O)n1)CCN2C(=O)Nc1ccccc1,"[-0.226289, -0.010192, -0.226289, 0.537438, -0.593224, 0.506102, -0.214763, 0.698175, -0.717189, -0.713368, -0.01307, -0.037021, -0.255456, 0.670135, -0.612915, -0.430692, 0.250862, -0.206814, -0.082587, -0.125814, -0.082587, -0.206814, 0.115915, 0.115915, 0.115915, 0.115915, 0.115915, 0.115915, 0.106813, 0.106813, 0.118134, 0.118134, 0.357685, 0.13067, 0.110489, 0.106986, 0.110489, 0.13067]"
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]"
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]"
Cn1c(C[NH+](C)C)c(C(=O)c2ccccc2Cl)c(=O)n(C)c1=O,"[-0.253617, -0.087342, 0.220585, -0.149471, 0.093237, -0.247082, -0.240395, -0.323627, 0.468778, -0.470871, -0.103428, -0.084212, -0.099586, -0.048271, -0.163499, 0.133884, -0.101971, 0.516736, -0.577677, -0.166564, -0.207955, 0.594604, -0.60807, 0.151416, 0.151416, 0.151416, 0.164634, 0.164634, 0.314402, 0.149304, 0.149304, 0.149304, 0.149304, 0.149304, 0.149304, 0.127326, 0.121609, 0.123489, 0.144319, 0.131778, 0.131778, 0.131778]"
O=C(OC)CC=C1c2c(c3c(cc2)OCO3)[C@@H](OC)[C@@H]1C,"[-0.619195, 0.668154, -0.263131, -0.126683, -0.28124, -0.142441, 0.015192, 0.014059, -0.113781, 0.125189, 0.163464, -0.203793, -0.13292, -0.272446, 0.228244, -0.259755, 0.156745, -0.328723, -0.128954, -0.024683, -0.354587, 0.120483, 0.109627, 0.107582, 0.123047, 0.147111, 0.095567, 0.145532, 0.112666, 0.088784, 0.086911, 0.057778, 0.088628, 0.10636, 0.089463, 0.07518, 0.109573, 0.110577, 0.106419]"
S(=O)(=O)(N)c1ccc(NNC(=O)CN(C(=[NH2+])N)C)cc1,"[1.288541, -0.689417, -0.682743, -0.829473, -0.178149, -0.064163, -0.19055, 0.239827, -0.275048, -0.280198, 0.542977, -0.63564, -0.17959, -0.119246, 0.614927, -0.693008, -0.675203, -0.237245, -0.200858, -0.052176, 0.401366, 0.401043, 0.126722, 0.150929, 0.334273, 0.362291, 0.155234, 0.128758, 0.350725, 0.416132, 0.414745, 0.403776, 0.119169, 0.139435, 0.125349, 0.138506, 0.127984]"
C[NH+](C)C1(c2ccc3c(c2)OCCO3)CC[NH2+]CC1,"[-0.239558, 0.016655, -0.239558, 0.18828, -0.015822, -0.140578, -0.189244, 0.154573, 0.154274, -0.229299, -0.26618, 0.01838, 0.020011, -0.263837, -0.267825, 0.008916, -0.20984, 0.008916, -0.267825, 0.1443, 0.1443, 0.1443, 0.335023, 0.1443, 0.1443, 0.1443, 0.128146, 0.140485, 0.147422, 0.095921, 0.095921, 0.095921, 0.095921, 0.139839, 0.139839, 0.10878, 0.10878, 0.382263, 0.382263, 0.10878, 0.10878, 0.139839, 0.139839]"
CC(C)COCn1cc(Br)c(=O)[nH]c1=O,"[-0.363438, 0.095609, -0.363438, 0.033912, -0.324981, 0.147818, -0.133283, 0.06987, -0.14973, -0.067188, 0.583104, -0.635347, -0.452833, 0.666086, -0.663135, 0.104982, 0.104982, 0.104982, 0.053471, 0.104982, 0.104982, 0.104982, 0.062011, 0.062011, 0.090133, 0.090133, 0.160371, 0.408957]"
CN(C(=O)c1c(Br)c2ccccc2n1C)C1CC1,"[-0.229378, -0.097319, 0.4768, -0.658129, -0.043468, -0.063334, -0.067874, -0.03356, -0.123796, -0.123792, -0.095179, -0.186792, 0.118614, 0.007262, -0.223181, 0.082532, -0.247589, -0.247589, 0.114172, 0.114172, 0.114172, 0.107377, 0.109025, 0.108985, 0.126751, 0.126028, 0.126028, 0.126028, 0.082479, 0.125138, 0.125138, 0.125138, 0.125138]"
Cn1nnc(C(=O)[O-])c1COc1ccccc1Cl,"[-0.256021, 0.200447, -0.217974, -0.323196, -0.057735, 0.689526, -0.823456, -0.776598, 0.095603, 0.022425, -0.22122, 0.197413, -0.223657, -0.069202, -0.118539, -0.146654, 0.040869, -0.109545, 0.133083, 0.133083, 0.133083, 0.101626, 0.101626, 0.137018, 0.110666, 0.1152, 0.13213]"
Brc1c(OC)cc(CC(OC)[NH3+])c(OC)c1,"[-0.104784, 0.025017, 0.186147, -0.292913, -0.120319, -0.235597, 0.03194, -0.277925, 0.35372, -0.302036, -0.139121, -0.528549, 0.212258, -0.2095, -0.129706, -0.271308, 0.089081, 0.099441, 0.113591, 0.138668, 0.123623, 0.133885, 0.083355, 0.095919, 0.111307, 0.114115, 0.403818, 0.420443, 0.403358, 0.105718, 0.105234, 0.11487, 0.146249]"
FC(F)(F)c1ccc(Br)c(Cl)n1,"[-0.244441, 0.741049, -0.246916, -0.249519, 0.055713, -0.120325, -0.042468, 0.018353, -0.059906, 0.264296, -0.095369, -0.357595, 0.170109, 0.167019]"
COC1C2=C(CCCC2)C(=O)N1C(C)c1ccccc1,"[-0.12895, -0.299313, 0.220743, 0.017686, -0.095431, -0.13353, -0.12075, -0.118617, -0.148747, 0.501355, -0.627767, -0.288749, 0.15649, -0.375467, 0.046951, -0.148037, -0.091815, -0.114543, -0.091815, -0.148037, 0.099255, 0.099255, 0.099255, 0.082673, 0.086913, 0.086913, 0.074818, 0.074818, 0.074303, 0.074303, 0.094234, 0.094234, 0.065108, 0.117456, 0.117456, 0.117456, 0.107888, 0.103712, 0.106693, 0.103712, 0.107888]"
Cc1ccc2c(c1)C(CO)c1ccccc1C2CO,"[-0.371071, 0.162438, -0.171664, -0.146424, 0.018728, 0.03133, -0.225068, -0.084134, 0.099336, -0.624746, 0.03269, -0.15504, -0.103867, -0.103867, -0.15504, 0.029332, -0.083933, 0.104658, -0.624746, 0.117166, 0.117166, 0.117166, 0.108567, 0.108806, 0.120549, 0.086142, 0.064076, 0.064076, 0.408676, 0.111553, 0.107385, 0.107385, 0.111553, 0.08399, 0.064076, 0.064076, 0.408676]"
[O-][n+]1n(Cc2ccccc2)c2c(cccc2)c1OCCC[NH+](C)C,"[-0.589978, 0.282505, -0.080656, -0.081163, 0.069036, -0.137826, -0.096341, -0.105148, -0.096388, -0.147396, 0.110967, -0.098762, -0.098842, -0.120587, -0.0811, -0.168457, 0.187475, -0.223111, 0.075101, -0.19128, -0.040329, 0.082661, -0.247056, -0.243956, 0.122706, 0.103269, 0.100824, 0.109278, 0.108092, 0.109213, 0.111584, 0.123544, 0.113432, 0.113228, 0.135036, 0.066416, 0.093593, 0.098304, 0.104343, 0.115009, 0.113603, 0.342833, 0.146106, 0.142832, 0.141639, 0.140704, 0.139515, 0.145527]"
COC(=O)C=C1CC(=O)c2c([nH]n(-c3nc(C)cc(C)n3)c2=O)N1,"[-0.125128, -0.274855, 0.648502, -0.626261, -0.448794, 0.363147, -0.348956, 0.546777, -0.617077, -0.401182, 0.410482, -0.265173, -0.134852, 0.481411, -0.513891, 0.401238, -0.415606, -0.339403, 0.401238, -0.415606, -0.513891, 0.537042, -0.595879, -0.331813, 0.109898, 0.109898, 0.109898, 0.175599, 0.1671, 0.1671, 0.350702, 0.139923, 0.139923, 0.139923, 0.154436, 0.139923, 0.139923, 0.139923, 0.394364]"
[N@H+]1(C)C[C@@H]2[C@H](c3ccccc3)c3c(cccc3)[C@@H]2CC1,"[0.039269, -0.246775, -0.068905, -0.042195, -0.065642, 0.076684, -0.14443, -0.089637, -0.110462, -0.092572, -0.15694, 0.030054, 0.031012, -0.146144, -0.111463, -0.107108, -0.139495, -0.037504, -0.179945, -0.029929, 0.346792, 0.141066, 0.143441, 0.142888, 0.115335, 0.096734, 0.071904, 0.083002, 0.099953, 0.104506, 0.103497, 0.106156, 0.112228, 0.113464, 0.105826, 0.105839, 0.11009, 0.072856, 0.08874, 0.109705, 0.106211, 0.111894]"
Cc1ccc(-c2csc(C(C)[NH+]3CC[NH2+]CC3)n2)cc1C,"[-0.367327, 0.096591, -0.1607, -0.144706, 0.030821, 0.182404, -0.275957, 0.09475, 0.13513, 0.103442, -0.401228, -0.032687, -0.07772, -0.038956, -0.192552, -0.038956, -0.07772, -0.374932, -0.204274, 0.105432, -0.365795, 0.118185, 0.118185, 0.118185, 0.110008, 0.11441, 0.188364, 0.141112, 0.144148, 0.144148, 0.144148, 0.338327, 0.138797, 0.138797, 0.135763, 0.135763, 0.378709, 0.378709, 0.135763, 0.135763, 0.138797, 0.138797, 0.115091, 0.118325, 0.118325, 0.118325]"
Clc1nc(N)nc2n(Cc3ncc(C)c(SC)c3C)cnc12,"[-0.094624, 0.307077, -0.576135, 0.633585, -0.671846, -0.597994, 0.305769, -0.046766, -0.088284, 0.166241, -0.420102, 0.04067, 0.098801, -0.378573, -0.01083, -0.078126, -0.351116, 0.057719, -0.381529, 0.152378, -0.476104, -0.034002, 0.390892, 0.390892, 0.114266, 0.114266, 0.101558, 0.124695, 0.124695, 0.124695, 0.14361, 0.14361, 0.14361, 0.128928, 0.128928, 0.128928, 0.14022]"
NC(=O)CNS(=O)(=O)c1ccccc1C#CCCO,"[-0.688651, 0.652383, -0.709962, -0.111199, -0.528067, 1.21662, -0.645073, -0.645073, -0.161891, -0.072329, -0.086082, -0.057248, -0.120929, 0.156888, -0.211095, -0.028435, -0.145338, 0.141348, -0.642712, 0.391547, 0.391547, 0.117397, 0.117397, 0.357555, 0.125074, 0.127904, 0.12608, 0.132693, 0.119846, 0.119846, 0.058665, 0.058665, 0.442628]"
O=C([O-])c1cccn1Cc1nc(-c2ccc(F)cc2)no1,"[-0.833507, 0.662888, -0.794537, -0.061099, -0.217449, -0.216986, -0.094526, 0.061021, -0.133723, 0.414588, -0.501031, 0.324524, -0.018018, -0.065587, -0.227716, 0.3157, -0.163882, -0.227716, -0.065587, -0.311624, -0.083191, 0.136101, 0.136913, 0.131949, 0.138723, 0.138723, 0.118407, 0.159116, 0.159116, 0.118407]"
Nc1nn(Cc2ccccc2)c2cccc(N3CCOCC3)c12,"[-0.679967, 0.399028, -0.537532, -0.025134, -0.077857, 0.080893, -0.145241, -0.096685, -0.113362, -0.096685, -0.145241, 0.134526, -0.186616, -0.058986, -0.218496, 0.175165, -0.214328, -0.066053, 0.048828, -0.362261, 0.048828, -0.066053, -0.185905, 0.348025, 0.348025, 0.097278, 0.097278, 0.107054, 0.107069, 0.106314, 0.107069, 0.107054, 0.127708, 0.110533, 0.121371, 0.080776, 0.080776, 0.070313, 0.070313, 0.070313, 0.070313, 0.080776, 0.080776]"
[O-]C(=O)[C@@]1(C)[C@@H]2[C@](C)([C@H]3[C@@]4([C@@H](O)C2)CC(=O)O[C@](C)(C4)CC3)CCC1,"[-0.829902, 0.682096, -0.813967, 0.039899, -0.372154, -0.04542, 0.134494, -0.38637, -0.078319, 0.077939, 0.209838, -0.619044, -0.238717, -0.356468, 0.686348, -0.689715, -0.344707, 0.362107, -0.428715, -0.288823, -0.224792, -0.148402, -0.177638, -0.116961, -0.17214, 0.108233, 0.109886, 0.111596, 0.062859, 0.10927, 0.116704, 0.114273, 0.065121, 0.04916, 0.402438, 0.089818, 0.092947, 0.159726, 0.139018, 0.12832, 0.13351, 0.126214, 0.111063, 0.108296, 0.10401, 0.099156, 0.077433, 0.0928, 0.07104, 0.075188, 0.070639, 0.064414, 0.073706, 0.072695]"
O=c1ccc(-c2ccccc2)c2n1C[C@@H]1C[NH2+]C[C@H]2C1,"[-0.723636, 0.508224, -0.279105, -0.033931, -0.086187, 0.068674, -0.143793, -0.092352, -0.104623, -0.092352, -0.143793, 0.135428, -0.08054, -0.067346, -0.010165, -0.031894, -0.174118, -0.035061, -0.049102, -0.1964, 0.146083, 0.12828, 0.114078, 0.109204, 0.108152, 0.109204, 0.114078, 0.101183, 0.101183, 0.094652, 0.114009, 0.114009, 0.364445, 0.364445, 0.112168, 0.112168, 0.101228, 0.11175, 0.11175]"
CC1CCc2c(sc3c2c2nnnn2c2nnnn32)C1,"[-0.369524, 0.091456, -0.15983, -0.151397, 0.04303, 0.012333, 0.124643, 0.055766, -0.105781, 0.285879, -0.319919, -0.064717, -0.113434, 0.030349, 0.342879, -0.346022, -0.058824, -0.130906, 0.073275, -0.191872, 0.108227, 0.108227, 0.108227, 0.054576, 0.085068, 0.085068, 0.093412, 0.093412, 0.108199, 0.108199]"
CN(CCC(O)c1ccccc1)C(=O)c1nnc(C[NH+](C)C)o1,"[-0.234496, -0.067198, -0.004612, -0.228651, 0.223176, -0.649321, 0.011346, -0.147721, -0.088831, -0.103459, -0.088831, -0.147721, 0.430228, -0.628781, 0.266961, -0.283601, -0.295182, 0.386054, -0.165275, 0.098548, -0.254095, -0.254095, -0.186525, 0.117985, 0.117985, 0.117985, 0.089469, 0.089469, 0.102961, 0.102961, 0.063325, 0.429671, 0.119238, 0.107657, 0.107279, 0.107657, 0.119238, 0.186021, 0.186021, 0.343231, 0.150655, 0.150655, 0.150655, 0.150655, 0.150655, 0.150655]"
C=C[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C(=O)Oc1ccccc1,"[-0.302033, -0.109952, 0.19954, -0.385251, 0.305752, -0.423562, 0.561519, -0.473457, -0.473457, -0.391, 0.101711, -0.252, 0.649668, -0.570369, -0.289239, 0.254453, -0.206565, -0.074729, -0.114131, -0.074729, -0.206565, 0.143715, 0.143715, 0.123139, 0.090218, 0.054007, 0.145091, 0.145091, 0.145091, 0.145091, 0.145091, 0.145091, 0.069984, 0.154875, 0.142, 0.114822, 0.110549, 0.114822, 0.142]"
COC(=O)c1c(Br)c2ccccc2n1CC#N,"[-0.123002, -0.237345, 0.575119, -0.575912, -0.081092, -0.009517, -0.058673, -0.0339, -0.111669, -0.117166, -0.073937, -0.190792, 0.129764, -0.015934, -0.100465, 0.353873, -0.507296, 0.11362, 0.11362, 0.11362, 0.111543, 0.11432, 0.113896, 0.140041, 0.178643, 0.178643]"
CCOC(=O)CCc1nc(Cl)c2c(CC)noc2n1,"[-0.36327, 0.129732, -0.311354, 0.666299, -0.611955, -0.276533, -0.212324, 0.485253, -0.486633, 0.354922, -0.05493, -0.23699, 0.250712, -0.141158, -0.317685, -0.268679, -0.096143, 0.417048, -0.494723, 0.118637, 0.118637, 0.118637, 0.066412, 0.066412, 0.145126, 0.145126, 0.116301, 0.116301, 0.114314, 0.114314, 0.109398, 0.109398, 0.109398]"
O=C(Nc1c(C)cccc1)/C(C(=O)C)=C/C1=CCCO1,"[-0.619488, 0.566309, -0.396259, 0.17322, 0.072163, -0.369068, -0.158141, -0.10737, -0.102743, -0.188252, -0.175604, 0.575053, -0.537021, -0.482928, -0.132768, 0.226838, -0.237498, -0.137634, 0.085977, -0.321641, 0.331868, 0.120749, 0.128203, 0.126146, 0.112344, 0.105663, 0.111527, 0.124651, 0.163793, 0.152309, 0.162723, 0.153048, 0.142528, 0.09551, 0.095711, 0.070685, 0.069395]"
CN1C(=O)c2ccccc2C(=O)C2(C)C[NH+](C3CCCC3)CC12,"[-0.225553, -0.140637, 0.489736, -0.627752, -0.054083, -0.085614, -0.076088, -0.067563, -0.09952, -0.045513, 0.429212, -0.497655, 0.022334, -0.391602, -0.090275, 0.000758, 0.114508, -0.185319, -0.107301, -0.107301, -0.185319, -0.11339, 0.076821, 0.123817, 0.123817, 0.123817, 0.11929, 0.125062, 0.124595, 0.125138, 0.129634, 0.129634, 0.129634, 0.124947, 0.124947, 0.333841, 0.10018, 0.09376, 0.09376, 0.068721, 0.068721, 0.068721, 0.068721, 0.09376, 0.09376, 0.138575, 0.138575, 0.101686]"
Cc1cccc(C)c1N(C)C(=O)c1cnccc1C(F)(F)F,"[-0.367376, 0.096755, -0.167782, -0.086891, -0.167782, 0.096755, -0.367376, 0.034967, -0.119891, -0.232614, 0.471182, -0.631582, -0.070318, 0.098345, -0.370311, 0.130627, -0.125659, -0.083677, 0.766172, -0.245038, -0.245038, -0.245038, 0.123351, 0.123351, 0.123351, 0.113541, 0.109819, 0.113541, 0.123351, 0.123351, 0.123351, 0.124001, 0.124001, 0.124001, 0.111852, 0.110059, 0.160653]"
O=S(=O)(NC1=CC=CC2N=CN=C12)c1ccc(F)c(Cl)c1,"[-0.62066, 1.205189, -0.62066, -0.531018, 0.143628, -0.114405, -0.116584, -0.100829, 0.075909, -0.496434, 0.262609, -0.469047, 0.218882, -0.120355, -0.047056, -0.194149, 0.267666, -0.137109, 0.040378, -0.08014, -0.112523, 0.369488, 0.138669, 0.120126, 0.123885, 0.180372, 0.131219, 0.143976, 0.178421, 0.160554]"
O=C(c1ccc(F)cc1)c1c[nH]c2c(Cl)cccc2c1=O,"[-0.590855, 0.467921, -0.060379, -0.066031, -0.236946, 0.319636, -0.165944, -0.231122, -0.054116, -0.272121, 0.153125, -0.23415, 0.148561, 0.058938, -0.095903, -0.124352, -0.079178, -0.086436, -0.096661, 0.422884, -0.612355, 0.121427, 0.156608, 0.151666, 0.119256, 0.144445, 0.353417, 0.146308, 0.128705, 0.113651]"
C[NH2+]C(c1sccc1C)C1COc2ccccc2O1,"[-0.219464, -0.168219, 0.077926, -0.138221, 0.05046, -0.182403, -0.171852, 0.117933, -0.362299, 0.111261, -0.028439, -0.257112, 0.140946, -0.198021, -0.115928, -0.113097, -0.197253, 0.144209, -0.258233, 0.144721, 0.144721, 0.144721, 0.36985, 0.36985, 0.129897, 0.167532, 0.139257, 0.122436, 0.122436, 0.122436, 0.097413, 0.100012, 0.100012, 0.137124, 0.109425, 0.109425, 0.136538]"
O=C(NC1=NC=C2N=C[NH+]=C(Nc3cc(C)ccc3)[C@H]12)C=C,"[-0.61807, 0.643622, -0.431927, 0.422515, -0.439331, -0.027703, 0.16686, -0.446602, 0.263098, -0.344688, 0.477499, -0.330374, 0.208414, -0.241057, 0.183801, -0.378784, -0.161736, -0.062539, -0.197804, -0.281799, -0.20299, -0.228331, 0.378956, 0.149089, 0.146366, 0.380912, 0.364123, 0.15366, 0.123548, 0.123741, 0.125388, 0.121169, 0.115622, 0.145163, 0.248872, 0.153274, 0.154155, 0.143887]"
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]"
COC(OC)c1ccc(I)cc1F,"[-0.125784, -0.337524, 0.322596, -0.337524, -0.125784, -0.132042, -0.082765, -0.147309, 0.093779, -0.100996, -0.262456, 0.30008, -0.153452, 0.099723, 0.099723, 0.099723, 0.060637, 0.099723, 0.099723, 0.099723, 0.13042, 0.129386, 0.170397]"
CC([NH2+]CC(C)(C)[NH+]1CC[NH+](C)CC1)C1(C)CC1,"[-0.395631, 0.144365, -0.195267, -0.131317, 0.303708, -0.455065, -0.455065, -0.071061, -0.084412, -0.075652, 0.036643, -0.244599, -0.075652, -0.084412, 0.126054, -0.383558, -0.265082, -0.265082, 0.135137, 0.135137, 0.135137, 0.116427, 0.313205, 0.313205, 0.152861, 0.152861, 0.155158, 0.155158, 0.155158, 0.155158, 0.155158, 0.155158, 0.332369, 0.15464, 0.15464, 0.150017, 0.150017, 0.342781, 0.146059, 0.146059, 0.146059, 0.150017, 0.150017, 0.15464, 0.15464, 0.120581, 0.120581, 0.120581, 0.12312, 0.12312, 0.12312, 0.12312]"
COC(=O)Cc1oc(=O)n(-c2ccccc2)c(=O)c1C(=O)OC,"[-0.129309, -0.252468, 0.671812, -0.599724, -0.410309, 0.428226, -0.244778, 0.718402, -0.58263, -0.277632, 0.171795, -0.165621, -0.079279, -0.086437, -0.079279, -0.165621, 0.579676, -0.55047, -0.374247, 0.632795, -0.566257, -0.239441, -0.130552, 0.115942, 0.115942, 0.115942, 0.200691, 0.200691, 0.142486, 0.118296, 0.112399, 0.118296, 0.142486, 0.116059, 0.116059, 0.116059]"
CC(=O)N1CCN(C(=O)C(C)([NH3+])C(C)C)CC1C,"[-0.481873, 0.601305, -0.707108, -0.183089, -0.045025, -0.040088, -0.131566, 0.433876, -0.628086, 0.205136, -0.43636, -0.495586, 0.044675, -0.366346, -0.36992, -0.098832, 0.139757, -0.392039, 0.153235, 0.159341, 0.163833, 0.085876, 0.110218, 0.095882, 0.092334, 0.149863, 0.151387, 0.151541, 0.398508, 0.404437, 0.400422, 0.073449, 0.115719, 0.121362, 0.118033, 0.113317, 0.125081, 0.121182, 0.101365, 0.108289, 0.064965, 0.119449, 0.130084, 0.121998]"
CCOC(=O)C(C)([NH3+])Cc1ccccc1I,"[-0.358164, 0.121704, -0.246949, 0.537947, -0.567472, 0.231137, -0.423131, -0.473368, -0.25573, 0.084263, -0.062201, -0.107348, -0.079435, -0.107348, -0.062201, -0.093621, 0.120072, 0.120072, 0.120072, 0.075602, 0.075602, 0.140873, 0.140873, 0.140873, 0.400614, 0.400614, 0.400614, 0.126989, 0.126989, 0.120073, 0.117788, 0.116413, 0.117788]"
Cc1ncoc1-c1nc(Cc2ccc(F)cc2F)no1,"[-0.393004, 0.265401, -0.488143, 0.264986, -0.143399, -0.008616, 0.366837, -0.519403, 0.385315, -0.227487, -0.033636, -0.08345, -0.255506, 0.329365, -0.162988, -0.367435, 0.274345, -0.15053, -0.342765, -0.069896, 0.146583, 0.146583, 0.146583, 0.169584, 0.139869, 0.139869, 0.125798, 0.153388, 0.191753]"
Cc1c(Cl)ccc2c(C(C)(C)C[NH3+])c(C)n(C)c12,"[-0.358826, 0.028089, 0.074434, -0.155602, -0.202036, -0.134818, -0.041327, -0.169, 0.204967, -0.407116, -0.409906, -0.004654, -0.443015, 0.154271, -0.394567, -0.029627, -0.212892, 0.049809, 0.120365, 0.120365, 0.120365, 0.122768, 0.108084, 0.118099, 0.118099, 0.118099, 0.118099, 0.118099, 0.118099, 0.102587, 0.102587, 0.396989, 0.396989, 0.396989, 0.133652, 0.133652, 0.133652, 0.118061, 0.118061, 0.118061]"
CCN1C(=O)NC(c2ccc(F)c(F)c2)C2C(=O)CCCC12O,"[-0.352979, 0.043142, -0.296962, 0.65623, -0.763393, -0.488683, 0.155124, 0.05727, -0.129172, -0.203963, 0.170736, -0.141652, 0.175999, -0.138761, -0.24281, -0.261911, 0.526928, -0.52372, -0.266282, -0.087907, -0.262789, 0.436437, -0.634703, 0.109046, 0.109046, 0.109046, 0.079147, 0.079147, 0.367196, 0.053744, 0.124264, 0.156299, 0.155453, 0.140628, 0.12137, 0.12137, 0.086338, 0.086338, 0.113366, 0.113366, 0.448651]"
O=C(N1c2c(cccc2)C2(OCCO2)C1=O)NCC,"[-0.682645, 0.687388, -0.284544, 0.17021, -0.127762, -0.075243, -0.122994, -0.062973, -0.186675, 0.323622, -0.333332, 0.044839, 0.044839, -0.333332, 0.46452, -0.530607, -0.412953, 0.092886, -0.359311, 0.126911, 0.114612, 0.118454, 0.129986, 0.086242, 0.086242, 0.086242, 0.086242, 0.351442, 0.073109, 0.073109, 0.117158, 0.117158, 0.117158]"
CCC1=C(C(=O)OC)[C@@H](C=Cc2ccccc2)NC(=O)N1,"[-0.315043, -0.157385, 0.281246, -0.322821, 0.618706, -0.630584, -0.245291, -0.124505, 0.195955, -0.166691, -0.134843, 0.100048, -0.146969, -0.099762, -0.106706, -0.099762, -0.146969, -0.464092, 0.716109, -0.761764, -0.450553, 0.107974, 0.107974, 0.107974, 0.102221, 0.102221, 0.111103, 0.111103, 0.111103, 0.067467, 0.116893, 0.113781, 0.109644, 0.106757, 0.104373, 0.106757, 0.109644, 0.379635, 0.385051]"
Cn1cc(C(=O)Nc2nnc3ccccn23)c(C(F)(F)F)n1,"[-0.275473, 0.262342, -0.070963, -0.175584, 0.58804, -0.589743, -0.425826, 0.418338, -0.39965, -0.429268, 0.299541, -0.184047, -0.045322, -0.14775, 0.006688, -0.063579, -0.031241, 0.769749, -0.248205, -0.248205, -0.248205, -0.341079, 0.145954, 0.145954, 0.145954, 0.197283, 0.345301, 0.159081, 0.131562, 0.145815, 0.162538]"
CCOC(=O)c1c(C)oc(NC(=O)Nc2ccccc2F)c1C(N)=O,"[-0.364999, 0.123132, -0.277391, 0.633975, -0.622946, -0.237734, 0.312492, -0.420587, -0.206012, 0.379085, -0.478204, 0.717526, -0.666646, -0.460908, 0.121401, -0.167299, -0.110457, -0.081707, -0.229122, 0.203898, -0.149459, -0.280051, 0.665354, -0.67874, -0.723412, 0.11858, 0.11858, 0.11858, 0.070261, 0.070261, 0.14988, 0.14988, 0.14988, 0.385625, 0.384332, 0.13129, 0.113483, 0.113698, 0.149032, 0.387724, 0.387724]"
Cc1cnc(C(N)=O)c(CCc2ccc(S(N)(=O)=O)cc2)n1,"[-0.413045, 0.297227, -0.004596, -0.324818, 0.010369, 0.604577, -0.665272, -0.697787, 0.235856, -0.19045, -0.170449, 0.143079, -0.142034, -0.071881, -0.151704, 1.288024, -0.834717, -0.677426, -0.677426, -0.071881, -0.142034, -0.376755, 0.138817, 0.138817, 0.138817, 0.121073, 0.390939, 0.390939, 0.106307, 0.106307, 0.089116, 0.089116, 0.132124, 0.125774, 0.40355, 0.40355, 0.125774, 0.132124]"
CCN(CC)C(=O)N1CC(CC(C)C)[NH2+]CC1(C)C,"[-0.358216, 0.034273, -0.278711, 0.034273, -0.358216, 0.604207, -0.661032, -0.258565, -0.093598, 0.126216, -0.22862, 0.132362, -0.366831, -0.366831, -0.212129, -0.087862, 0.309794, -0.418822, -0.418822, 0.111205, 0.111205, 0.111205, 0.069491, 0.069491, 0.069491, 0.069491, 0.111205, 0.111205, 0.111205, 0.098175, 0.098175, 0.086179, 0.100322, 0.100322, 0.044502, 0.106114, 0.106114, 0.106114, 0.106114, 0.106114, 0.106114, 0.370642, 0.370642, 0.129473, 0.129473, 0.126223, 0.126223, 0.126223, 0.126223, 0.126223, 0.126223]"
CC(Sc1n[nH]c(=O)n1CC1CCCO1)c1nc2ccccc2o1,"[-0.360106, -0.018271, -0.078653, 0.207252, -0.338119, -0.240267, 0.602597, -0.68771, -0.164625, -0.085922, 0.189355, -0.192023, -0.152897, 0.079532, -0.374444, 0.403727, -0.522903, 0.142518, -0.152991, -0.105064, -0.087348, -0.194249, 0.175933, -0.200321, 0.129068, 0.129068, 0.129068, 0.138343, 0.393519, 0.107428, 0.107428, 0.03899, 0.09087, 0.09087, 0.086687, 0.086687, 0.056855, 0.056855, 0.133878, 0.112408, 0.116338, 0.150636]"
Cn1c2ncccc2c(=O)n1CCOc1ccccc1F,"[-0.239788, -0.06365, 0.293461, -0.442223, 0.139377, -0.169965, 0.006863, -0.17899, 0.485906, -0.614271, -0.109466, -0.067248, 0.038598, -0.247099, 0.145017, -0.222324, -0.094554, -0.110035, -0.215503, 0.182687, -0.149338, 0.122383, 0.122383, 0.122383, 0.109551, 0.137222, 0.136168, 0.106961, 0.106961, 0.081654, 0.081654, 0.137027, 0.112098, 0.112163, 0.14394]"
CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,"[-0.371108, 0.144184, -0.229805, 0.136865, -0.270736, 0.263347, -0.630896, -0.156158, 0.074279, 0.060104, -0.603782, 0.060104, -0.603782, -0.325794, 0.582519, -0.609159, -0.342479, 0.157341, -0.387242, -0.072557, -0.14702, -0.105341, -0.117366, -0.189237, 0.104055, 0.104055, 0.104055, 0.088808, 0.088808, 0.091101, 0.091101, 0.041613, 0.412334, 0.063971, 0.066299, 0.066299, 0.416662, 0.066299, 0.066299, 0.416662, 0.126542, 0.126542, 0.133901, 0.133901, 0.114771, 0.114771, 0.114771, 0.054985, 0.073193, 0.073193, 0.084993, 0.086288, 0.078721, 0.078721]"
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]"
CCOC(=O)C(CC)n1cc(I)cn1,"[-0.365623, 0.121615, -0.280605, 0.595796, -0.584466, -0.058487, -0.10995, -0.319329, 0.151945, -0.089831, -0.070432, -0.060989, -0.025607, -0.378884, 0.120176, 0.120176, 0.120176, 0.076291, 0.076291, 0.130879, 0.09606, 0.09606, 0.109152, 0.109152, 0.109152, 0.162128, 0.14915]"
Cc1nnc2sc(-c3ccccc3I)nn12,"[-0.420381, 0.351423, -0.386391, -0.372601, 0.194473, 0.082106, 0.152297, -0.006069, -0.103993, -0.085593, -0.056868, -0.119609, 0.036311, -0.076061, -0.243692, 0.05339, 0.158843, 0.158843, 0.158843, 0.139337, 0.129792, 0.125813, 0.129792]"
Cc1cn2c([nH]1)c(-c1nc3ccccc3[nH]1)c(=O)c1ccccc21,"[-0.389097, 0.24333, -0.210383, -0.02016, 0.312152, -0.324475, -0.3288, 0.386434, -0.587839, 0.14446, -0.186161, -0.121299, -0.118198, -0.195707, 0.146959, -0.342441, 0.393439, -0.6471, -0.114123, -0.083546, -0.11206, -0.060567, -0.188625, 0.159599, 0.140397, 0.140397, 0.140397, 0.184377, 0.340714, 0.121644, 0.105002, 0.105814, 0.130866, 0.346948, 0.106227, 0.115784, 0.117054, 0.148586]"
O=c1c2sccc2ncn1Nc1ccc(Cl)nn1,"[-0.633785, 0.498959, -0.231099, 0.131461, -0.130349, -0.185207, 0.249997, -0.453436, 0.183584, 0.00827, -0.325506, 0.332979, -0.132893, -0.117226, 0.255022, -0.11033, -0.276443, -0.27929, 0.186376, 0.15759, 0.159379, 0.359408, 0.174304, 0.178237]"
[O-]C(=O)[C@@]1(NC(=O)[C@H]([NH3+])C)[C@H]2[C@H]([C@@H]2C([O-])=O)CC1,"[-0.759545, 0.649382, -0.799985, 0.138097, -0.411397, 0.541794, -0.678434, 0.115003, -0.455696, -0.379128, -0.110653, -0.039842, -0.226953, 0.745314, -0.850362, -0.830117, -0.125485, -0.19178, 0.319571, 0.098451, 0.403304, 0.396324, 0.398662, 0.131179, 0.139532, 0.128799, 0.104232, 0.087007, 0.127475, 0.085157, 0.070811, 0.090574, 0.088709]"
SC1=C(C#N)C(=O)N[C@H](c2occc2)N1c1cc(C)ccc1,"[-0.119474, 0.243556, -0.309917, 0.36217, -0.592031, 0.593143, -0.70342, -0.460355, 0.226929, 0.112507, -0.168619, 0.034886, -0.198564, -0.196723, -0.152309, 0.150129, -0.229283, 0.18372, -0.377015, -0.15941, -0.065122, -0.173505, 0.201735, 0.378504, 0.089158, 0.136864, 0.1511, 0.164288, 0.138893, 0.12305, 0.12305, 0.12305, 0.11784, 0.112575, 0.138599]"
CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc34)C2O1,"[-0.364806, 0.13185, -0.372725, 0.50482, -0.384652, 0.082439, 0.096727, 0.064818, -0.605807, -0.365704, 0.235121, -0.117331, 0.150559, -0.455818, -0.04385, 0.451554, -0.625982, -0.579391, 0.291953, -0.548738, 0.287792, 0.060606, -0.368475, 0.116914, 0.116914, 0.116914, 0.064695, 0.064695, 0.057025, 0.076282, 0.078758, 0.074237, 0.074237, 0.423018, 0.089609, 0.15472, 0.385597, 0.385597, 0.088878, 0.106953]"
Cc1ccc(C(=O)C(C)c2cnc3n(C)c(=O)[nH]c(=O)n23)cc1,"[-0.381317, 0.171193, -0.155409, -0.107602, -0.038229, 0.480604, -0.550983, -0.09746, -0.351659, 0.120548, -0.064381, -0.513294, 0.412912, -0.157653, -0.200029, 0.67663, -0.643417, -0.505272, 0.705771, -0.578016, -0.232414, -0.115067, -0.155963, 0.12129, 0.123391, 0.122725, 0.121652, 0.113701, 0.126165, 0.119539, 0.119304, 0.110873, 0.152729, 0.128513, 0.12761, 0.136951, 0.419379, 0.121243, 0.115443]"
Clc1c(Cl)c(Cc2sccc2)cc2c1OC(C([O-])=O)C2,"[-0.088518, -0.020771, 0.034289, -0.084405, 0.041604, -0.18912, 0.045337, 0.028873, -0.209251, -0.119415, -0.195842, -0.181053, 0.02672, 0.162663, -0.280973, 0.087358, 0.677236, -0.815962, -0.804675, -0.199278, 0.113967, 0.108617, 0.159214, 0.128783, 0.12463, 0.132308, 0.095944, 0.109348, 0.112369]"
CC(OC(=O)c1scnc1C1CC1)c1cn(-c2ccccc2)nn1,"[-0.394317, 0.218185, -0.308465, 0.62573, -0.582267, -0.258275, 0.121151, 0.039054, -0.389118, 0.251303, -0.07471, -0.210036, -0.210036, 0.089503, -0.129206, 0.156965, 0.134329, -0.16756, -0.075471, -0.100899, -0.075471, -0.16756, -0.185715, -0.330732, 0.131228, 0.131228, 0.131228, 0.079658, 0.178395, 0.102803, 0.117316, 0.117316, 0.117316, 0.117316, 0.183792, 0.132103, 0.119089, 0.113643, 0.119089, 0.132103]"
[O-][N+](=O)c1ccc(NC(=O)Nc2n(C)nc(C)c2[N+]#N)cc1,"[-0.449914, 0.602519, -0.4512, 0.026391, -0.086702, -0.187501, 0.291495, -0.426801, 0.707171, -0.58731, -0.461651, 0.282126, 0.175105, -0.255778, -0.34502, 0.276449, -0.409752, -0.115308, 0.354691, 0.038336, -0.190827, -0.093007, 0.142201, 0.141133, 0.381676, 0.397773, 0.155301, 0.153267, 0.143513, 0.159908, 0.161721, 0.162219, 0.165527, 0.142251]"
O=C([O-])c1cnnn1-c1nc(-c2ccccc2)cs1,"[-0.768102, 0.686676, -0.780963, -0.025494, -0.066653, -0.257445, -0.159002, 0.111333, 0.216018, -0.432879, 0.193255, 0.036155, -0.132744, -0.093784, -0.102102, -0.093784, -0.132744, -0.263847, 0.141737, 0.181222, 0.112457, 0.107151, 0.10783, 0.107151, 0.112457, 0.196101]"
Fc1ccc(-c2nc(-c3nn[nH]c3)oc2-c2ccncc2)cc1,"[-0.169262, 0.306258, -0.231639, -0.085986, 0.026642, 0.102891, -0.501099, 0.369618, 0.021731, -0.304327, -0.135646, -0.075708, -0.029927, -0.188311, 0.104021, 0.083566, -0.174458, 0.113889, -0.43422, 0.111171, -0.170657, -0.093446, -0.228261, 0.153769, 0.117888, 0.383954, 0.185028, 0.142466, 0.097123, 0.101327, 0.131171, 0.115933, 0.154503]"
COC(=O)C1([NH2+]CC=Cc2ccc(F)cc2)CC1,"[-0.130908, -0.222265, 0.550205, -0.560486, 0.094029, -0.214227, -0.007525, -0.137954, -0.126872, 0.072548, -0.109457, -0.233813, 0.297116, -0.171662, -0.233813, -0.109457, -0.247181, -0.247181, 0.117974, 0.117974, 0.117974, 0.370781, 0.370781, 0.114746, 0.114746, 0.125181, 0.122374, 0.11854, 0.150011, 0.150011, 0.11854, 0.157318, 0.157318, 0.157318, 0.157318]"
CC(=O)c1c(C)nc(C)nc1SCc1c(C)nc2ccccn12,"[-0.501064, 0.577372, -0.543294, -0.246326, 0.373087, -0.418211, -0.53938, 0.503919, -0.445081, -0.435291, 0.228061, -0.064169, -0.188127, 0.002435, 0.23235, -0.382685, -0.641523, 0.302601, -0.202816, -0.062995, -0.162283, -0.002576, 0.012447, 0.167458, 0.167458, 0.167458, 0.145235, 0.145235, 0.145235, 0.146758, 0.146758, 0.146758, 0.141092, 0.141092, 0.133192, 0.133192, 0.133192, 0.147499, 0.123531, 0.133276, 0.139134]"
ClCCn1nnc2n(c1=O)cnc2C(=O)NOCc1ccccc1,"[-0.187078, -0.057914, -0.06141, -0.04034, -0.011063, -0.239625, 0.210821, -0.147775, 0.575088, -0.543709, 0.172321, -0.373998, -0.012949, 0.524991, -0.636917, -0.259143, -0.165398, -0.002314, 0.0663, -0.147362, -0.094688, -0.107359, -0.094688, -0.147362, 0.135688, 0.135688, 0.134305, 0.134305, 0.182963, 0.342476, 0.084923, 0.084923, 0.111017, 0.108454, 0.107356, 0.108454, 0.111017]"
O=C([O-])c1ccoc1CS(=O)c1ccccc1F,"[-0.839574, 0.720315, -0.811295, -0.203184, -0.210459, 0.018916, -0.173313, 0.260873, -0.334858, 0.622282, -0.69711, -0.182591, -0.067245, -0.113729, -0.045385, -0.223646, 0.282852, -0.153087, 0.151351, 0.13374, 0.166308, 0.166308, 0.125006, 0.124218, 0.122843, 0.160464]"
COc1ccsc1S(=O)(=O)Nc1ncccc1F,"[-0.135031, -0.195771, 0.303861, -0.231851, -0.110608, 0.153883, -0.388289, 1.271409, -0.653013, -0.653013, -0.565175, 0.302821, -0.431404, 0.093126, -0.13267, -0.157611, 0.162381, -0.126193, 0.118629, 0.118629, 0.118629, 0.176387, 0.1991, 0.360126, 0.097708, 0.135395, 0.168546]"
CC(C)N(CC(F)(F)F)c1ccc(C(=O)[O-])nn1,"[-0.393794, 0.214355, -0.393794, -0.24411, -0.26083, 0.780112, -0.25652, -0.25652, -0.25652, 0.320654, -0.148551, -0.055473, 0.077421, 0.676386, -0.791863, -0.813316, -0.249267, -0.283401, 0.117619, 0.117619, 0.117619, 0.058142, 0.117619, 0.117619, 0.117619, 0.137627, 0.137627, 0.158921, 0.136995]"
COC(=O)c1cc2ccsc2c(O)c1C(=O)OC,"[-0.129711, -0.245578, 0.602661, -0.581718, -0.06189, -0.170786, 0.099349, -0.164358, -0.149436, 0.070096, -0.13669, 0.29943, -0.502219, -0.216798, 0.631541, -0.588176, -0.258689, -0.124665, 0.116461, 0.116461, 0.116461, 0.1389, 0.152076, 0.177974, 0.459924, 0.116461, 0.116461, 0.116461]"
C=CCn1c(SCC=CC)nc2c1c(=O)n(C)c(=O)n2C,"[-0.32955, -0.068419, -0.019998, -0.01965, 0.255343, -0.063511, -0.122319, -0.14577, -0.017706, -0.332821, -0.514503, 0.284213, -0.17225, 0.492189, -0.62107, -0.172399, -0.205384, 0.596186, -0.658177, -0.132598, -0.197115, 0.143425, 0.143425, 0.109121, 0.108944, 0.108944, 0.116358, 0.116358, 0.113457, 0.100171, 0.116664, 0.116664, 0.116664, 0.124306, 0.124306, 0.124306, 0.127399, 0.127399, 0.127399]"
Cc1ccc2oc(-c3nccn3CCN(C)S(C)(=O)=O)c(C)c2c1,"[-0.37426, 0.141438, -0.159215, -0.198611, 0.193455, -0.195522, 0.067051, 0.212949, -0.506965, -0.049493, -0.125096, 0.023801, -0.061123, -0.047183, -0.277203, -0.213619, 1.272004, -0.564824, -0.674687, -0.674687, 0.026407, -0.334972, -0.057521, -0.188622, 0.11718, 0.11718, 0.11718, 0.113369, 0.141971, 0.127932, 0.162251, 0.097946, 0.097946, 0.096778, 0.096778, 0.116582, 0.116582, 0.116582, 0.219617, 0.219617, 0.219617, 0.118267, 0.118267, 0.118267, 0.116592]"
Fc1c2[nH]ccc2cc(C(=O)C2(CC(C)C)C[NH2+]CC2)c1,"[-0.144073, 0.217662, 0.049499, -0.255234, 0.011019, -0.284427, 0.040535, -0.157879, -0.040263, 0.424527, -0.535198, 0.026242, -0.213372, 0.129407, -0.373168, -0.362218, -0.044103, -0.201367, 0.005467, -0.208282, -0.26833, 0.370733, 0.135945, 0.145698, 0.12515, 0.081573, 0.101321, 0.037827, 0.111938, 0.108544, 0.107343, 0.108838, 0.10446, 0.106602, 0.115542, 0.113412, 0.381423, 0.385966, 0.10685, 0.104199, 0.09503, 0.108327, 0.126831]"
COC(=O)C(C)n1c(N2CC[NH2+]CC2)nc2c1NCCC2,"[-0.131503, -0.23562, 0.585416, -0.568693, 0.037781, -0.375785, -0.156094, 0.344498, -0.246537, -0.055082, -0.028111, -0.191892, -0.028111, -0.055082, -0.616228, 0.056097, 0.176496, -0.439957, 0.035556, -0.147973, -0.1556, 0.116228, 0.116228, 0.116228, 0.110824, 0.130876, 0.130876, 0.130876, 0.093994, 0.093994, 0.114303, 0.114303, 0.374271, 0.374271, 0.114303, 0.114303, 0.093994, 0.093994, 0.291713, 0.067211, 0.067211, 0.084812, 0.084812, 0.0834, 0.0834]"
CNc1ncc(-c2nnnn2-c2ccccc2)c(C[NH+](C)C)n1,"[-0.165237, -0.314169, 0.540644, -0.487926, 0.159044, -0.194041, 0.265516, -0.339826, -0.123313, -0.158221, 0.064246, 0.130982, -0.161887, -0.071209, -0.091951, -0.071209, -0.161887, 0.289846, -0.13673, 0.090896, -0.2445, -0.2445, -0.497368, 0.10647, 0.10647, 0.10647, 0.356288, 0.114164, 0.139969, 0.119494, 0.116998, 0.119494, 0.139969, 0.14896, 0.14896, 0.318624, 0.146745, 0.146745, 0.146745, 0.146745, 0.146745, 0.146745]"
CCc1nnc2n1N=C(C)C(C(=O)Nc1ccccc1)S2,"[-0.312509, -0.156165, 0.29539, -0.402847, -0.372792, 0.181863, 0.058064, -0.288721, 0.328428, -0.419991, -0.22417, 0.556497, -0.592141, -0.397972, 0.242492, -0.201832, -0.082966, -0.11923, -0.086459, -0.194003, 0.026361, 0.099895, 0.11137, 0.115453, 0.119124, 0.111105, 0.15593, 0.146785, 0.159109, 0.199243, 0.363476, 0.136389, 0.107936, 0.106817, 0.110794, 0.119278]"
S=c1n2c(n[nH]1)NC(=O)C1(N2)c2c(cccc2)-c2c1cccc2,"[-0.693611, 0.317558, -0.026941, 0.40485, -0.397829, -0.143574, -0.411204, 0.554906, -0.570174, 0.052531, -0.309968, -0.014522, 0.02831, -0.128913, -0.087069, -0.093165, -0.121465, 0.02831, -0.014522, -0.121465, -0.093165, -0.087069, -0.128913, 0.395214, 0.417458, 0.319803, 0.119196, 0.111693, 0.111917, 0.11951, 0.11951, 0.111917, 0.111693, 0.119196]"
Cn1c(O)c(C2(C#N)CCCCC2)c(=O)n(C)c1=O,"[-0.227747, -0.1851, 0.450871, -0.448016, -0.3579, 0.13956, 0.344527, -0.568512, -0.179241, -0.126557, -0.127359, -0.126557, -0.179241, 0.506122, -0.608814, -0.174711, -0.205537, 0.612374, -0.643761, 0.142091, 0.142091, 0.142091, 0.466212, 0.098002, 0.098002, 0.076251, 0.076251, 0.070676, 0.070676, 0.076251, 0.076251, 0.098002, 0.098002, 0.124916, 0.124916, 0.124916]"
[NH3+]C(CO)c1c[nH]c2cccc(Br)c12,"[-0.449672, 0.142718, 0.062177, -0.599499, -0.126476, -0.040712, -0.267834, 0.179892, -0.196976, -0.092209, -0.182288, 0.073016, -0.123576, -0.086685, 0.389986, 0.389986, 0.389986, 0.07888, 0.065971, 0.065971, 0.437172, 0.154915, 0.367402, 0.131973, 0.113808, 0.122074]"
CC([NH3+])(C#N)c1ccc(OCc2ccccc2)cc1,"[-0.440387, 0.297551, -0.510208, 0.267748, -0.433711, -0.056088, -0.097352, -0.218741, 0.276355, -0.253992, 0.025514, 0.059345, -0.145421, -0.096229, -0.106479, -0.096229, -0.145421, -0.218741, -0.097352, 0.162365, 0.162365, 0.162365, 0.415754, 0.415754, 0.415754, 0.128753, 0.140571, 0.084056, 0.084056, 0.112438, 0.108266, 0.107311, 0.108266, 0.112438, 0.140571, 0.128753]"
CC(C)CC(O)C([NH3+])Cc1ccccc1Br,"[-0.366176, 0.139761, -0.366176, -0.247626, 0.205274, -0.58489, 0.124873, -0.452584, -0.229679, 0.067444, -0.14138, -0.091303, -0.080597, -0.140838, 0.052316, -0.122506, 0.101978, 0.101978, 0.101978, 0.042048, 0.101978, 0.101978, 0.101978, 0.083596, 0.083596, 0.059678, 0.395337, 0.088617, 0.390331, 0.390331, 0.390331, 0.106851, 0.106851, 0.131663, 0.11242, 0.114249, 0.126317]"
[NH3+]C1CCC(=O)N(C2CCCCC2)C1c1ccccn1,"[-0.474718, 0.160674, -0.179033, -0.258528, 0.540439, -0.674862, -0.204006, 0.141588, -0.185129, -0.117967, -0.126346, -0.117967, -0.185129, -0.016936, 0.190757, -0.181859, -0.023937, -0.139455, 0.103025, -0.399656, 0.40261, 0.40261, 0.40261, 0.080544, 0.108354, 0.108354, 0.128845, 0.128845, 0.051845, 0.081005, 0.081005, 0.068317, 0.068317, 0.068165, 0.068165, 0.068317, 0.068317, 0.081005, 0.081005, 0.109189, 0.145722, 0.123823, 0.126171, 0.095906]"
[O-][N+](=O)c1ccc(C(=O)OC2C3OOC(O3)CC2)cc1,"[-0.410846, 0.593798, -0.40851, 0.066886, -0.107974, -0.069485, -0.03675, 0.600901, -0.576306, -0.293345, 0.115901, 0.268099, -0.210371, -0.221495, 0.33028, -0.36857, -0.230476, -0.181051, -0.071402, -0.106223, 0.151117, 0.135362, 0.084835, 0.118721, 0.103391, 0.112274, 0.114611, 0.098025, 0.106226, 0.141757, 0.150623]"
Cn1nc(I)c2cc(N)cnc12,"[-0.244124, 0.16126, -0.382046, 0.069726, -0.047786, -0.067468, -0.199548, 0.23954, -0.716848, 0.030302, -0.424795, 0.214816, 0.129333, 0.129333, 0.129333, 0.141556, 0.362009, 0.362009, 0.113399]"
S1C(C23[NH2+]C(c4c2cccc4)Cc2c3cccc2)SCCC1,"[-0.100314, -0.083199, 0.199921, -0.292577, 0.141383, 0.005469, -0.028972, -0.11622, -0.09082, -0.088134, -0.130368, -0.228996, 0.071914, -0.037446, -0.117375, -0.099135, -0.086234, -0.146224, -0.165833, -0.133078, -0.118411, -0.144246, 0.150853, 0.34568, 0.380735, 0.118584, 0.100378, 0.116958, 0.114368, 0.128941, 0.121755, 0.124156, 0.086259, 0.113248, 0.108549, 0.121501, 0.11121, 0.12882, 0.080721, 0.096228, 0.130176, 0.109773]"
CCOC(=O)C=C(C)Nc1ccc(SC)cc1,"[-0.365875, 0.126841, -0.33904, 0.638361, -0.680556, -0.530062, 0.405436, -0.417167, -0.359567, 0.219478, -0.173944, -0.116973, 0.050714, -0.150563, -0.343708, -0.116973, -0.173944, 0.11602, 0.11602, 0.11602, 0.062979, 0.062979, 0.152058, 0.140344, 0.140344, 0.140344, 0.355421, 0.132046, 0.118093, 0.141579, 0.141579, 0.141579, 0.118093, 0.132046]"
Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)NC(C)C)cn2C,"[-0.386126, 0.289082, -0.434901, 0.061259, 0.104467, -0.121352, -0.210655, 0.309122, -0.16418, -0.214963, -0.124372, 0.196481, -0.270163, 0.44588, -0.650586, -0.273357, 0.586521, -0.706631, -0.423533, 0.272696, -0.394298, -0.392734, 0.032154, 0.049921, -0.243283, 0.135861, 0.135861, 0.135861, 0.144212, 0.157296, 0.157296, 0.144212, 0.346381, 0.050866, 0.115864, 0.115864, 0.115864, 0.115864, 0.115864, 0.115864, 0.157469, 0.134352, 0.134352, 0.134352]"
C[C@H](CN(C)c1nnnn1-c1ccccc1)C(N)=[NH2+],"[-0.353021, -0.079383, -0.056149, -0.115764, -0.227176, 0.358788, -0.41869, -0.116448, -0.182083, -0.002959, 0.143594, -0.164376, -0.074253, -0.086535, -0.072559, -0.162406, 0.56268, -0.643959, -0.623473, 0.121538, 0.121981, 0.122948, 0.120554, 0.099952, 0.096947, 0.106895, 0.134536, 0.113337, 0.143539, 0.12007, 0.113523, 0.118761, 0.142349, 0.42455, 0.403994, 0.40708, 0.40162]"
O=C(c1ccc(N(CC#C)Cc2nc3c(N)nc(N)nc3cc2)cc1)C,"[-0.631027, 0.531598, -0.111225, -0.069492, -0.21114, 0.213384, -0.12348, -0.011157, -0.006454, -0.386191, -0.114264, 0.228841, -0.402333, 0.015465, 0.462637, -0.618048, -0.659592, 0.629579, -0.712759, -0.684215, 0.227625, -0.117641, -0.145674, -0.212361, -0.056796, -0.466745, 0.109136, 0.124231, 0.122926, 0.122926, 0.280474, 0.105506, 0.105506, 0.37613, 0.37613, 0.385521, 0.385521, 0.129559, 0.125241, 0.124231, 0.109136, 0.149764, 0.149764, 0.149764]"
S1(=O)(=O)C[C@H]2S/C(=N\N=C(\c3ccccc3)C)N[C@@H]2C1,"[1.210697, -0.67442, -0.67442, -0.346869, -0.014918, -0.099433, 0.317858, -0.380234, -0.340063, 0.295951, 0.006034, -0.135269, -0.0919, -0.10324, -0.0919, -0.135269, -0.406533, -0.424967, 0.156909, -0.375476, 0.188331, 0.188331, 0.121111, 0.113989, 0.110762, 0.108609, 0.110762, 0.113989, 0.14229, 0.14229, 0.14229, 0.369663, 0.073138, 0.190955, 0.190955]"
N#Cc1cc2c(n(Cc3cccnc3)c1=O)CC[NH2+]C2,"[-0.520772, 0.345795, -0.137325, -0.042824, -0.061825, 0.209213, -0.10704, -0.078819, 0.031229, -0.080435, -0.129775, 0.102942, -0.417235, 0.054483, 0.484247, -0.633613, -0.237171, 0.014877, -0.197283, -0.033597, 0.173648, 0.127553, 0.133846, 0.127514, 0.130143, 0.094133, 0.106533, 0.158366, 0.129147, 0.116379, 0.11566, 0.362267, 0.393437, 0.132026, 0.134278]"
O=C(C([NH2+]C1COc2ccccc21)c1ccccc1)N1CCCCC1,"[-0.621372, 0.460326, -0.013661, -0.251097, 0.095146, 0.003099, -0.279532, 0.237806, -0.216559, -0.063589, -0.131849, -0.1088, -0.094983, 0.023353, -0.137258, -0.078746, -0.083392, -0.078746, -0.137258, -0.124944, -0.02643, -0.146322, -0.116871, -0.146322, -0.02643, 0.11118, 0.360563, 0.360563, 0.114335, 0.117115, 0.117115, 0.140316, 0.115203, 0.11113, 0.127669, 0.128073, 0.114355, 0.110012, 0.114355, 0.128073, 0.080218, 0.080218, 0.082964, 0.082964, 0.070824, 0.070824, 0.082964, 0.082964, 0.080218, 0.080218]"
C=C1N=C2[C@@H]3CC[N@@H+](CC3)[C@@H]2[C@@H](c2cc(OC)ccc2OC)[C@@H]1C#N,"[-0.391266, 0.256825, -0.451812, 0.257315, -0.052881, -0.16537, -0.029732, -0.021874, -0.029732, -0.16537, -0.008658, -0.059693, -0.047066, -0.248235, 0.244234, -0.256581, -0.129967, -0.211036, -0.202336, 0.189862, -0.207602, -0.132996, -0.099098, 0.364323, -0.529891, 0.162608, 0.162608, 0.10084, 0.106109, 0.106109, 0.116974, 0.116974, 0.325935, 0.116974, 0.116974, 0.106109, 0.106109, 0.156982, 0.100903, 0.152402, 0.104781, 0.104781, 0.104781, 0.1341, 0.133869, 0.105687, 0.105687, 0.105687, 0.17465]"
CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cscn1,"[-0.362733, 0.123113, -0.270596, 0.632052, -0.641698, -0.311072, 0.265163, -0.408945, -0.136811, -0.212793, 0.593886, -0.670517, -0.194173, -0.208579, 0.080893, 0.163216, -0.250652, 0.118375, 0.022781, -0.415936, 0.117564, 0.117564, 0.117564, 0.069614, 0.069614, 0.14506, 0.14506, 0.14506, 0.121107, 0.121107, 0.121107, 0.117545, 0.117545, 0.117545, 0.086802, 0.187681, 0.167485]"
Cc1nc(C[NH2+]CC2CCCC(C)C2)sc1C,"[-0.379662, 0.204911, -0.448681, 0.180017, -0.070704, -0.176944, -0.036757, 0.013768, -0.166515, -0.122119, -0.160656, 0.086739, -0.366494, -0.194121, 0.004814, -0.002699, -0.343621, 0.127964, 0.127964, 0.127964, 0.149122, 0.149122, 0.352959, 0.352959, 0.10566, 0.10566, 0.071578, 0.073988, 0.073988, 0.06477, 0.06477, 0.069928, 0.069928, 0.04456, 0.101419, 0.101419, 0.101419, 0.075046, 0.075046, 0.130498, 0.130498, 0.130498]"
COc1ccc(F)cc1C1(C[NH3+])CCC(OC)(OC)CC1,"[-0.137539, -0.190599, 0.192533, -0.204315, -0.2116, 0.273599, -0.175538, -0.265419, -0.045104, 0.09437, -0.018275, -0.423005, -0.166553, -0.252696, 0.450289, -0.365563, -0.115695, -0.365563, -0.115695, -0.252696, -0.166553, 0.106563, 0.106563, 0.106563, 0.133122, 0.145184, 0.149611, 0.097418, 0.097418, 0.389033, 0.389033, 0.389033, 0.091774, 0.091774, 0.10431, 0.10431, 0.094623, 0.094623, 0.094623, 0.094623, 0.094623, 0.094623, 0.10431, 0.10431, 0.091774, 0.091774]"
COc1c(Cl)cc(Cl)cc1C=CC[NH+]1CC[NH2+]CC1,"[-0.129282, -0.237383, 0.134048, 0.058955, -0.083415, -0.217421, 0.158853, -0.133159, -0.203162, 0.038567, -0.1088, -0.123418, -0.058248, -0.000237, -0.086481, -0.039202, -0.195082, -0.039202, -0.086481, 0.103314, 0.103314, 0.103314, 0.159569, 0.142279, 0.131371, 0.126337, 0.133342, 0.133342, 0.330043, 0.146968, 0.146968, 0.134899, 0.134899, 0.37843, 0.37843, 0.134899, 0.134899, 0.146968, 0.146968]"
Fc1c(F)cc2n(O)c(C(=O)C)c(C(F)(F)F)[n+](=O)c2c1,"[-0.104394, 0.229504, 0.252998, -0.096075, -0.254047, 0.128884, 0.221054, -0.363746, 0.07333, 0.518146, -0.422601, -0.512498, -0.157791, 0.76187, -0.235377, -0.21134, -0.235471, 0.373893, -0.31553, 0.073956, -0.211276, 0.229966, 0.468671, 0.190298, 0.181687, 0.201335, 0.214553]"
CC(=O)Nc1nc2c(=O)c3ccccc3sc2s1,"[-0.51036, 0.693946, -0.65305, -0.410689, 0.349068, -0.466219, 0.054848, 0.401762, -0.593684, -0.075609, -0.079734, -0.095973, -0.054737, -0.139641, 0.050876, 0.088799, -0.071646, 0.081913, 0.176537, 0.176537, 0.176537, 0.394331, 0.117881, 0.121917, 0.125516, 0.140873]"
O=C1C2CCC[NH+]2C(c2ccco2)N1c1ccc(F)cc1,"[-0.592963, 0.504776, -0.000426, -0.153419, -0.1332, -0.041138, -0.030088, 0.134951, 0.098793, -0.197231, -0.201402, 0.045433, -0.148897, -0.219366, 0.163747, -0.142525, -0.217049, 0.294679, -0.170168, -0.217049, -0.142525, 0.162926, 0.100555, 0.100555, 0.09799, 0.09799, 0.11478, 0.11478, 0.357111, 0.152063, 0.175345, 0.15449, 0.13811, 0.144473, 0.154714, 0.154714, 0.144473]"
O=S(=O)(NCC1N=c2ccccc2=N1)c1ccc(F)cc1,"[-0.665536, 1.21962, -0.651621, -0.552425, 0.011112, 0.227396, -0.459688, 0.225589, -0.16462, -0.045558, -0.052095, -0.160323, 0.230416, -0.476681, -0.147661, -0.036605, -0.21703, 0.334659, -0.160042, -0.225362, -0.038516, 0.362944, 0.091006, 0.076216, 0.138634, 0.134189, 0.128214, 0.129816, 0.133933, 0.135634, 0.166449, 0.171358, 0.136581]"
Clc1ccsc1-c1nc(C2CCOC2)no1,"[-0.065596, 0.141363, -0.180786, -0.131319, 0.152583, -0.184084, 0.41804, -0.54477, 0.350834, -0.060758, -0.181301, 0.082848, -0.363313, 0.052382, -0.324241, -0.086003, 0.171704, 0.189837, 0.107145, 0.10111, 0.10111, 0.059215, 0.059215, 0.067392, 0.067392]"
CCc1ccsc1-c1nc(CC(=O)NC2CCCC2)no1,"[-0.318786, -0.11919, 0.127163, -0.170313, -0.145438, 0.107611, -0.184963, 0.412339, -0.557466, 0.409599, -0.351908, 0.623592, -0.716796, -0.457345, 0.190308, -0.185656, -0.111337, -0.111337, -0.185656, -0.359239, -0.066423, 0.106047, 0.106047, 0.106047, 0.094146, 0.094146, 0.14347, 0.179542, 0.17153, 0.17153, 0.356464, 0.056351, 0.082052, 0.082052, 0.064427, 0.064427, 0.064427, 0.064427, 0.082052, 0.082052]"
Brc1c(O)c(O)cc(CCOS([O-])(=O)=O)c1,"[-0.104168, -0.006954, 0.138464, -0.495683, 0.234727, -0.527074, -0.278486, 0.120121, -0.193979, 0.105832, -0.437111, 1.453698, -0.7629, -0.755077, -0.754235, -0.224475, 0.434397, 0.447979, 0.138811, 0.103039, 0.10377, 0.065282, 0.063118, 0.130904]"
[NH3+]CCc1snnc1-c1ccc2c(c1)OCO2,"[-0.445843, 0.055422, -0.197143, -0.017557, 0.177484, -0.232086, -0.16962, 0.087229, 0.032534, -0.137566, -0.194994, 0.164612, 0.166523, -0.246339, -0.272696, 0.2301, -0.267838, 0.39521, 0.39521, 0.39521, 0.100992, 0.100992, 0.138205, 0.138205, 0.118185, 0.149684, 0.162423, 0.08673, 0.08673]"
NC(=O)C[NH+]1CCCC(C(=O)N2CCN(c3ncncn3)CC2)C1,"[-0.699725, 0.646179, -0.690766, -0.208644, 0.012045, -0.047069, -0.146929, -0.144964, -0.132012, 0.510412, -0.668765, -0.157674, -0.046766, -0.039089, -0.130149, 0.52175, -0.527303, 0.339476, -0.544653, 0.339476, -0.527303, -0.039089, -0.046766, -0.056423, 0.405507, 0.405507, 0.176072, 0.176072, 0.320587, 0.118234, 0.118234, 0.101401, 0.101401, 0.090122, 0.090122, 0.135203, 0.10313, 0.10313, 0.09774, 0.09774, 0.103482, 0.103482, 0.09774, 0.09774, 0.10313, 0.10313, 0.117924, 0.117924]"
Cc1cc(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)n1,"[-0.384428, 0.265248, -0.365498, 0.144683, -0.364863, 0.451497, -0.453426, -0.162819, -0.233717, 0.609275, -0.638513, -0.180774, -0.204798, 0.53027, -0.642192, 0.18543, -0.250214, -0.507603, 0.12984, 0.12984, 0.12984, 0.163296, 0.464203, 0.143984, 0.143984, 0.143984, 0.124687, 0.124687, 0.124687, 0.126471, 0.126471, 0.126471]"
CCc1noc(C)c1COc1cccc2c1NC(=O)CO2,"[-0.316735, -0.127429, 0.20453, -0.384664, -0.09052, 0.286694, -0.414146, -0.181679, 0.068395, -0.237596, 0.191385, -0.265682, -0.066001, -0.24399, 0.181028, 0.002695, -0.361706, 0.587301, -0.676589, -0.083954, -0.23884, 0.109042, 0.109042, 0.109042, 0.103824, 0.103824, 0.152822, 0.152822, 0.152822, 0.089487, 0.089487, 0.134922, 0.115174, 0.135471, 0.353019, 0.12835, 0.12835]"
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)C[NH3+],"[-0.319499, -0.109779, 0.018829, -0.109645, -0.142603, 0.431288, -0.565859, -0.190865, 0.193171, -0.474431, 0.293319, -0.3948, -0.298707, 0.065129, 0.152764, -0.121094, 0.259271, -0.298543, 0.242411, -0.265292, 0.62442, -0.525396, -0.135629, -0.43085, 0.103966, 0.108043, 0.104819, 0.092432, 0.085094, 0.124569, 0.13506, 0.129753, 0.130121, 0.185325, 0.13712, 0.18412, 0.163967, 0.187851, 0.408113, 0.40836, 0.413679]"
CC(=O)N=c1sc2c(n1C)-c1ccccc1CC2,"[-0.485411, 0.691947, -0.67799, -0.623165, 0.310587, 0.01445, -0.042964, 0.052884, 0.009665, -0.216487, -0.002262, -0.132534, -0.106676, -0.093008, -0.158844, 0.076712, -0.160774, -0.133408, 0.151079, 0.151079, 0.151079, 0.127588, 0.127588, 0.127588, 0.10928, 0.11072, 0.108041, 0.116146, 0.096071, 0.096071, 0.102474, 0.102474]"
O=C1NC(C(=O)[O-])=C(c2cccs2)[C@@H](C=Cc2ccccc2)N1,"[-0.771815, 0.718559, -0.417075, 0.056377, 0.687314, -0.798681, -0.793713, -0.129228, 0.007969, -0.172451, -0.116458, -0.200151, 0.047581, 0.179709, -0.162556, -0.144187, 0.094747, -0.142841, -0.100711, -0.109775, -0.100711, -0.142841, -0.476942, 0.368172, 0.132807, 0.127754, 0.158982, 0.069454, 0.119086, 0.104813, 0.109711, 0.107129, 0.106085, 0.107129, 0.109711, 0.367052]"
Fc1c(N2C[C@@H]([NH3+])CC2)nc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1C,"[-0.127213, 0.07213, 0.238227, -0.093967, -0.097219, 0.203128, -0.484371, -0.210507, -0.020603, -0.463182, 0.298508, -0.035453, 0.078979, -0.24208, -0.25198, 0.027236, -0.277545, 0.735503, -0.824615, -0.824811, 0.415616, -0.641124, -0.21642, 0.106893, -0.350941, 0.094141, 0.101108, 0.090324, 0.39426, 0.4176, 0.397825, 0.104896, 0.111587, 0.081972, 0.07295, 0.089362, 0.127048, 0.123992, 0.126406, 0.129893, 0.142034, 0.132504, 0.114589, 0.133322]"
CC(C)Oc1cccc(O)c1I,"[-0.405241, 0.304902, -0.405241, -0.325638, 0.255851, -0.260476, -0.041123, -0.27204, 0.329231, -0.549448, -0.190248, -0.068177, 0.119689, 0.119689, 0.119689, 0.044712, 0.119689, 0.119689, 0.119689, 0.134879, 0.115544, 0.146388, 0.467994]"
O=S(Cc1ccn(-c2ccccc2)n1)c1cccs1,"[-0.685368, 0.622516, -0.312222, 0.2297, -0.292101, -0.057457, 0.157922, 0.141724, -0.180458, -0.07656, -0.113689, -0.07656, -0.180458, -0.416187, -0.159985, -0.112016, -0.110812, -0.166771, 0.11002, 0.161391, 0.161391, 0.153697, 0.162178, 0.122833, 0.113151, 0.10744, 0.113151, 0.122833, 0.141672, 0.143297, 0.175725]"
CCn1nccc1C=Cc1nc2scc(C)c2c(=O)[nH]1,"[-0.347181, 0.005254, 0.14644, -0.371207, -0.016812, -0.258637, 0.099177, -0.081729, -0.215693, 0.440956, -0.501682, 0.192057, 0.05997, -0.262601, 0.16547, -0.360608, -0.228446, 0.580922, -0.666594, -0.41035, 0.116096, 0.116096, 0.116096, 0.092549, 0.092549, 0.131234, 0.159312, 0.108993, 0.15853, 0.176289, 0.122623, 0.122623, 0.122623, 0.395683]"
Cc1nn(CC(=O)N(C)C(C)(C)C#N)c(=O)c(C#N)c1C,"[-0.401255, 0.210858, -0.245455, 0.066614, -0.202497, 0.524381, -0.617965, -0.163073, -0.226045, 0.290514, -0.428896, -0.428896, 0.294644, -0.475263, 0.458896, -0.621834, -0.146299, 0.340239, -0.468978, 0.163001, -0.383972, 0.141879, 0.141879, 0.141879, 0.154264, 0.154264, 0.122873, 0.122873, 0.122873, 0.150016, 0.150016, 0.150016, 0.150016, 0.150016, 0.150016, 0.152799, 0.152799, 0.152799]"
Oc1cc(-n2ccc(-c3cnccn3)n2)cc(F)c1F,"[-0.511951, 0.258853, -0.318014, 0.181592, 0.169276, -0.053288, -0.254533, 0.116612, 0.174491, 0.034992, -0.336732, 0.054832, 0.068072, -0.367613, -0.37749, -0.321459, 0.223583, -0.129042, 0.019939, -0.114418, 0.471885, 0.172499, 0.166467, 0.166714, 0.123183, 0.111725, 0.118616, 0.151209]"
C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2C)cc1,"[-0.339353, -0.070488, 0.072328, -0.274143, 0.268578, -0.224057, -0.097748, -0.009046, 0.22923, -0.427441, 0.277507, -0.21469, -0.039737, -0.148979, -0.063561, -0.26046, 1.192494, -0.657598, -0.657598, -0.333311, -0.200189, -0.097748, -0.224057, 0.141652, 0.141652, 0.107999, 0.080778, 0.080778, 0.133557, 0.120182, 0.040739, 0.337193, 0.148118, 0.113894, 0.118948, 0.129796, 0.117013, 0.117013, 0.117013, 0.120182, 0.133557]"
Nn1c(N2CC[NH2+]CC2)nc2ccc(F)c(F)c12,"[-0.540401, 0.092121, 0.369757, -0.218642, -0.051852, -0.029696, -0.202511, -0.029696, -0.051852, -0.611111, 0.160208, -0.152831, -0.226047, 0.159457, -0.140547, 0.101191, -0.123455, -0.045873, 0.332365, 0.332365, 0.08941, 0.08941, 0.117394, 0.117394, 0.382462, 0.382462, 0.117394, 0.117394, 0.08941, 0.08941, 0.13245, 0.152456]"
[O-]C(=O)C1(C)C2C(C)(C3C4(C(CO)C(O)C(C)(C4)CC3)CC2)CCC1,"[-0.748607, 0.623078, -0.748012, 0.039479, -0.356717, -0.04965, 0.137792, -0.382881, -0.063681, 0.105332, -0.151703, 0.092898, -0.556283, 0.167779, -0.562903, 0.1224, -0.378371, -0.238547, -0.176204, -0.147767, -0.177031, -0.145978, -0.175558, -0.10821, -0.15964, 0.101358, 0.081658, 0.101509, 0.058344, 0.120043, 0.095351, 0.09752, 0.047304, 0.068859, 0.037246, 0.06447, 0.359242, 0.048154, 0.367768, 0.102948, 0.09723, 0.110423, 0.088765, 0.075279, 0.072611, 0.069151, 0.056665, 0.078175, 0.06762, 0.072161, 0.082018, 0.060481, 0.062297, 0.061742, 0.051898, 0.052313, 0.067122, 0.061259]"
Cc1c(CC(=O)[O-])c(=O)n2nc(-c3cccs3)nc2n1C,"[-0.407153, 0.254707, -0.173807, -0.287153, 0.746005, -0.847031, -0.820336, 0.485416, -0.622753, -0.012062, -0.423678, 0.354724, -0.072032, -0.118714, -0.112212, -0.170021, 0.087816, -0.564256, 0.390465, -0.039546, -0.221159, 0.155481, 0.155481, 0.155481, 0.126202, 0.126202, 0.136074, 0.134222, 0.173595, 0.136681, 0.136681, 0.136681]"
O=c1oc2ccccc2n1C1CCC[NH+](CC2=COCCO2)C1,"[-0.621388, 0.669389, -0.275353, 0.173245, -0.183602, -0.102892, -0.104835, -0.174384, 0.084914, -0.2137, 0.141076, -0.190484, -0.1399, -0.044776, 0.004725, -0.115036, 0.08615, -0.082817, -0.227737, 0.022782, 0.021441, -0.271125, -0.106497, 0.148533, 0.115397, 0.115884, 0.147913, 0.112811, 0.095129, 0.095129, 0.100011, 0.100011, 0.11396, 0.11396, 0.32645, 0.146937, 0.146937, 0.14483, 0.090174, 0.090174, 0.092461, 0.092461, 0.130824, 0.130824]"
O=S1(=O)C(N2CCCC2)=C(c2ccccc2)c2ccccc21,"[-0.637841, 1.104605, -0.637841, -0.037435, -0.034118, -0.019235, -0.13383, -0.13383, -0.019235, -0.146771, 0.092778, -0.140505, -0.095534, -0.101668, -0.095534, -0.140505, 0.080458, -0.144622, -0.052144, -0.129488, -0.053132, -0.184888, 0.073715, 0.073715, 0.085158, 0.085158, 0.085158, 0.085158, 0.073715, 0.073715, 0.111585, 0.108104, 0.106537, 0.108104, 0.111585, 0.1139, 0.117058, 0.116689, 0.131261]"
COCc1cc(S(=O)c2ccc(Cl)cc2)nc(C)n1,"[-0.13433, -0.285785, -0.01294, 0.307912, -0.2403, 0.182349, 0.533806, -0.687267, -0.048483, -0.078825, -0.148794, 0.168456, -0.139612, -0.148794, -0.078825, -0.405314, 0.512455, -0.443678, -0.492968, 0.098097, 0.098097, 0.098097, 0.087313, 0.087313, 0.164681, 0.133102, 0.148233, 0.148233, 0.133102, 0.148223, 0.148223, 0.148223]"
CC(=O)n1nc(-c2ccc(Br)cc2)oc1=O,"[-0.497343, 0.66251, -0.568831, -0.121609, -0.331304, 0.360095, -0.019333, -0.075375, -0.139865, 0.130006, -0.124212, -0.139865, -0.075375, -0.276969, 0.688487, -0.573641, 0.178103, 0.178103, 0.178103, 0.135323, 0.148834, 0.148834, 0.135323]"
CC(=O)C1(C)CC2(CC(COCC(C)C)OC2=O)C(=O)O1,"[-0.484023, 0.500693, -0.530858, 0.241146, -0.420537, -0.250428, -0.082831, -0.234916, 0.182556, -0.020329, -0.311019, 0.022543, 0.080056, -0.36206, -0.36206, -0.295216, 0.611111, -0.565467, 0.608867, -0.549432, -0.309839, 0.168383, 0.168383, 0.168383, 0.145237, 0.145237, 0.145237, 0.142248, 0.142248, 0.130361, 0.130361, 0.076488, 0.079667, 0.079667, 0.064294, 0.064294, 0.048886, 0.105444, 0.105444, 0.105444, 0.105444, 0.105444, 0.105444]"
COc1ccn2c(Br)cnc2c1C#N,"[-0.141389, -0.179159, 0.29348, -0.270755, 0.084473, -0.023512, 0.044533, -0.048418, -0.026405, -0.526706, 0.305668, -0.202319, 0.357045, -0.516046, 0.121707, 0.121707, 0.121707, 0.174051, 0.152384, 0.157954]"
O=C1N(c2n3c(ncc3)ccc2N)C(=O)[C@@H]2[C@]3(C)O[C@](C)([C@H]12)CC3,"[-0.549779, 0.574308, -0.275814, 0.079394, -0.014717, 0.288097, -0.592419, 0.011414, -0.13436, -0.167205, -0.16687, 0.201464, -0.655792, 0.573114, -0.549211, -0.225449, 0.348843, -0.426342, -0.394943, 0.343079, -0.423667, -0.229048, -0.214798, -0.221114, 0.130892, 0.123901, 0.153903, 0.151465, 0.36026, 0.374875, 0.155853, 0.124152, 0.134329, 0.13995, 0.126483, 0.132997, 0.138946, 0.157008, 0.103905, 0.103757, 0.104589, 0.104551]"
CCOc1cn(-c2ccccc2)nc1C(=O)Nc1nnc2ccccn12,"[-0.366442, 0.119181, -0.218809, 0.167023, -0.229783, 0.199544, 0.141024, -0.175108, -0.075841, -0.106243, -0.075841, -0.175108, -0.331711, -0.086068, 0.584786, -0.629492, -0.421385, 0.419197, -0.38512, -0.426786, 0.297658, -0.178513, -0.048173, -0.143449, 0.025784, -0.061175, 0.120767, 0.120767, 0.120767, 0.077463, 0.077463, 0.185643, 0.133137, 0.115341, 0.111421, 0.115341, 0.133137, 0.314496, 0.160956, 0.137334, 0.146688, 0.110128]"
Cc1cnc2c(c1)nc(COc1ccccc1)n2CC#N,"[-0.370667, 0.110219, 0.04204, -0.433668, 0.229187, 0.13204, -0.166116, -0.539884, 0.313437, -0.032913, -0.253532, 0.262782, -0.23352, -0.068826, -0.143853, -0.068826, -0.23352, -0.107918, -0.072045, 0.348106, -0.493948, 0.122964, 0.122964, 0.122964, 0.096437, 0.145759, 0.117649, 0.117649, 0.135131, 0.106456, 0.106301, 0.106456, 0.135131, 0.172782, 0.172782]"
Cc1cc(C)c(-c2nc3c(CO)cccn3c2N)c(C)c1,"[-0.373063, 0.174621, -0.252965, 0.135614, -0.369079, -0.094637, 0.064378, -0.581638, 0.232673, -0.023378, 0.114199, -0.611887, -0.139863, -0.166134, -0.005016, -0.052311, 0.218164, -0.702972, 0.135614, -0.369079, -0.252965, 0.117561, 0.117561, 0.117561, 0.11248, 0.116977, 0.116977, 0.116977, 0.061352, 0.061352, 0.439108, 0.112533, 0.131175, 0.130759, 0.351969, 0.351969, 0.116977, 0.116977, 0.116977, 0.11248]"
Cc1c(CC(=O)[O-])c(=O)c2cccc(C(C)C)c2n1C1CC1,"[-0.403495, 0.248096, -0.148586, -0.284682, 0.746535, -0.804215, -0.871894, 0.392901, -0.661101, -0.114369, -0.099138, -0.114102, -0.11117, -0.001557, 0.091003, -0.362408, -0.362408, 0.114713, -0.128262, 0.082835, -0.241694, -0.241694, 0.142047, 0.142047, 0.142047, 0.116413, 0.116413, 0.103765, 0.113797, 0.108685, 0.053231, 0.10669, 0.10669, 0.10669, 0.10669, 0.10669, 0.10669, 0.085928, 0.127545, 0.127545, 0.127545, 0.127545]"
O=C(NCCn1ccnc1)Nc1ccc(Sc2cccs2)cn1,"[-0.720011, 0.713445, -0.4441, 0.019068, -0.081095, 0.048567, -0.129634, -0.047945, -0.549577, 0.091048, -0.488457, 0.424607, -0.231068, -0.053989, -0.012195, -0.10836, -0.031842, -0.144903, -0.117344, -0.173213, 0.061361, 0.072356, -0.459184, 0.360687, 0.082112, 0.082112, 0.110041, 0.110041, 0.153828, 0.127252, 0.142129, 0.374732, 0.153227, 0.128107, 0.141466, 0.133813, 0.164709, 0.098212]"
COc1ccc2c(c1)-c1onc(C(=O)[O-])c1CS2,"[-0.132389, -0.243779, 0.259096, -0.213998, -0.107792, 0.012312, 0.003514, -0.234337, 0.150846, -0.042428, -0.302374, 0.034474, 0.689757, -0.748073, -0.811079, -0.041264, -0.133094, -0.117691, 0.107743, 0.107743, 0.107743, 0.134883, 0.129053, 0.142427, 0.124356, 0.124356]"
CCc1nc2sc(C)c(N)c2n1Cc1ccccc1,"[-0.304471, -0.155779, 0.30196, -0.56205, 0.068983, -0.058504, -0.057632, -0.334505, 0.14798, -0.685518, -0.042755, -0.048088, -0.074011, 0.073169, -0.150488, -0.089508, -0.111779, -0.089508, -0.150488, 0.104417, 0.104417, 0.104417, 0.100306, 0.100306, 0.122558, 0.122558, 0.122558, 0.337357, 0.337357, 0.113447, 0.113447, 0.109395, 0.106505, 0.108048, 0.106505, 0.109395]"
CC(C)(C)c1cc(S(N)(=O)=O)c(OC2CC2)cn1,"[-0.37843, 0.207661, -0.37843, -0.37843, 0.195923, -0.149018, -0.186936, 1.297596, -0.826792, -0.660288, -0.660288, 0.225935, -0.227595, 0.15607, -0.264935, -0.264935, -0.027847, -0.339143, 0.110119, 0.110119, 0.110119, 0.110119, 0.110119, 0.110119, 0.110119, 0.110119, 0.110119, 0.13403, 0.401624, 0.401624, 0.08644, 0.1309, 0.1309, 0.1309, 0.1309, 0.121495]"
O=C1N(Cc2ccccc2)C(O)C(c2ccccc2)N1,"[-0.713573, 0.651483, -0.301942, -0.037698, 0.07182, -0.145759, -0.088838, -0.109561, -0.088495, -0.161886, 0.308645, -0.614521, 0.070194, 0.042363, -0.147338, -0.093517, -0.107293, -0.097054, -0.137757, -0.487906, 0.096614, 0.095183, 0.103736, 0.107587, 0.105627, 0.106775, 0.116155, 0.054114, 0.40578, 0.080209, 0.111826, 0.107826, 0.107359, 0.11056, 0.106376, 0.372908]"
N#CCC([NH3+])COc1cccc(Br)c1,"[-0.537098, 0.385058, -0.266837, 0.175537, -0.486415, -0.015386, -0.243411, 0.282441, -0.223874, -0.04919, -0.191692, 0.144106, -0.142142, -0.29663, 0.185948, 0.185948, 0.115747, 0.408144, 0.408144, 0.408144, 0.107588, 0.107588, 0.136833, 0.119868, 0.128019, 0.153564]"
c1ccc2c(c1)CC1OC(CC3=NC4c5ccccc5CC4O3)=NC21,"[-0.10581, -0.101788, -0.13846, 0.002558, 0.061228, -0.145942, -0.238951, 0.159916, -0.327883, 0.484825, -0.35557, 0.484825, -0.566994, 0.084906, 0.002558, -0.13846, -0.101788, -0.10581, -0.145942, 0.061228, -0.238951, 0.159916, -0.327883, -0.566994, 0.084906, 0.105715, 0.106905, 0.11739, 0.117866, 0.114819, 0.114819, 0.06511, 0.181606, 0.181606, 0.085948, 0.11739, 0.106905, 0.105715, 0.117866, 0.114819, 0.114819, 0.06511, 0.085948]"
Cc1ncc(C=CC(=O)Nc2[nH]nc(-c3ccncc3)c2C)s1,"[-0.409689, 0.296847, -0.455347, 0.023487, -0.019402, -0.033547, -0.283907, 0.580039, -0.627012, -0.402791, 0.259321, -0.156104, -0.410286, 0.087486, 0.108011, -0.175042, 0.111926, -0.441545, 0.111926, -0.175042, -0.085476, -0.33356, 0.022387, 0.153316, 0.153316, 0.153316, 0.138715, 0.124781, 0.160253, 0.362989, 0.350118, 0.127442, 0.093916, 0.093916, 0.127442, 0.1226, 0.1226, 0.1226]"
c1csc(C(C2=NCCN2)[NH+]2CCCCC2)c1,"[-0.118648, -0.17331, 0.072216, -0.051759, -0.014557, 0.359398, -0.554205, 0.0124, 0.010088, -0.426728, -0.036418, -0.033208, -0.14693, -0.127619, -0.14693, -0.033208, -0.145361, 0.13514, 0.168374, 0.16217, 0.077841, 0.077841, 0.071165, 0.071165, 0.34637, 0.317773, 0.110189, 0.110189, 0.095184, 0.095184, 0.076203, 0.076203, 0.095184, 0.095184, 0.110189, 0.110189, 0.153044]"
[O-][N+](=O)c1ccc(N/N=C2/C(C)(C)OC(C)(C)C2)cc1,"[-0.497366, 0.607255, -0.499531, 0.008843, -0.090025, -0.195948, 0.253368, -0.187141, -0.233882, 0.17553, 0.335011, -0.425615, -0.425615, -0.414957, 0.40649, -0.434186, -0.434186, -0.302823, -0.195948, -0.090025, 0.134779, 0.140984, 0.327567, 0.124629, 0.124629, 0.124629, 0.124629, 0.124629, 0.124629, 0.123325, 0.123325, 0.123325, 0.123325, 0.123325, 0.123325, 0.136964, 0.136964, 0.140984, 0.134779]"
NC(=O)c1c(Cl)cccc1I,"[-0.667525, 0.626255, -0.70963, -0.138557, 0.142932, -0.108556, -0.155233, -0.042512, -0.131172, 0.055037, -0.070607, 0.397201, 0.397201, 0.144663, 0.127279, 0.133223]"
CC1C[NH+](C(C)c2nc(N)nc(N(C)C)n2)C1c1ccccc1,"[-0.358457, 0.024651, -0.081542, -0.075002, 0.077933, -0.381869, 0.427839, -0.586996, 0.65191, -0.663573, -0.663574, 0.529415, -0.066408, -0.215736, -0.215736, -0.601077, 0.055923, 0.04729, -0.140236, -0.092756, -0.093882, -0.092756, -0.140236, 0.113311, 0.113311, 0.113311, 0.081923, 0.125871, 0.125871, 0.311374, 0.121064, 0.138966, 0.138966, 0.138966, 0.388862, 0.388862, 0.109768, 0.109768, 0.109768, 0.109768, 0.109768, 0.109768, 0.115492, 0.123311, 0.11162, 0.110257, 0.11162, 0.123311]"
CC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N,"[-0.516021, 0.718846, -0.545064, -0.283615, 0.249748, -0.019231, -0.010153, 0.118475, -0.006508, -0.053618, 0.298444, -0.427489, 0.135402, -0.012043, -0.08849, 0.321466, -0.434299, 0.184716, 0.184716, 0.184716]"
CC1CCC(C(C)C)C(C(=O)[O-])([NH+]2CCOCC2)C1,"[-0.362252, 0.090546, -0.164135, -0.136544, -0.071676, 0.09609, -0.364436, -0.364436, 0.060968, 0.639519, -0.782759, -0.747685, -0.054152, -0.078469, 0.045553, -0.350226, 0.045553, -0.078469, -0.228972, 0.104144, 0.104144, 0.104144, 0.055687, 0.074446, 0.074446, 0.078105, 0.078105, 0.066083, 0.04766, 0.10812, 0.10812, 0.10812, 0.10812, 0.10812, 0.10812, 0.327269, 0.127295, 0.127295, 0.087525, 0.087525, 0.087525, 0.087525, 0.127295, 0.127295, 0.091872, 0.091872]"
CCOC(=O)C(C#N)c1nc(C)nc2c1CCS2,"[-0.363352, 0.125748, -0.273694, 0.629784, -0.553766, -0.228557, 0.370623, -0.510692, 0.251099, -0.492832, 0.510578, -0.448774, -0.502258, 0.22107, -0.059615, -0.130998, -0.121405, -0.060606, 0.120646, 0.120646, 0.120646, 0.076927, 0.076927, 0.223351, 0.14766, 0.14766, 0.14766, 0.11219, 0.11219, 0.115572, 0.115572]"
CCC(=O)Nc1nnc(Cc2[nH+]c3ccccc3n2C)o1,"[-0.304575, -0.238608, 0.650597, -0.595312, -0.469368, 0.551201, -0.44271, -0.301291, 0.407641, -0.359993, 0.372217, -0.3028, 0.156928, -0.167101, -0.088185, -0.088725, -0.160184, 0.070846, 0.005253, -0.236611, -0.243356, 0.107543, 0.107543, 0.107543, 0.136505, 0.136505, 0.398976, 0.223571, 0.223571, 0.363698, 0.15432, 0.118109, 0.122459, 0.141813, 0.147327, 0.147327, 0.147327]"
c1ccc(COC2C3OC4OC2C2(CCO2)C(O4)C32CCO2)cc1,"[-0.114394, -0.097835, -0.156886, 0.07145, 0.021557, -0.289842, 0.056211, 0.069905, -0.388649, 0.512875, -0.388649, 0.069905, 0.196414, -0.264774, 0.089831, -0.409461, 0.033354, -0.389667, 0.196414, -0.264774, 0.089831, -0.409461, -0.156886, -0.097835, 0.103565, 0.106436, 0.110867, 0.079108, 0.079108, 0.085026, 0.108007, 0.085173, 0.108007, 0.125643, 0.125643, 0.079599, 0.079599, 0.117792, 0.125643, 0.125643, 0.079599, 0.079599, 0.110867, 0.106436]"
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC,"[-0.399204, 0.037813, -0.216592, 0.367347, -0.379773, 0.105008, 0.170224, -0.590821, -0.063868, -0.19105, -0.047648, -0.129073, -0.149624, 0.535779, -0.637676, -0.278722, 0.075563, -0.153131, -0.122902, -0.065483, -0.232122, 0.196933, -0.199554, -0.135225, 0.276119, 0.144933, 0.144933, 0.08072, 0.066056, 0.350953, 0.090389, 0.10165, 0.10165, 0.093171, 0.116669, 0.127565, 0.127029, 0.112023, 0.111755, 0.134056, 0.108043, 0.108043, 0.108043]"
CCNC(=O)CCS(=O)(=O)c1c(F)cc(N)cc1F,"[-0.356278, 0.090425, -0.429224, 0.605095, -0.685201, -0.240068, -0.301306, 1.176208, -0.679751, -0.679751, -0.433247, 0.358527, -0.14346, -0.400703, 0.409077, -0.62266, -0.400703, 0.358527, -0.14346, 0.113499, 0.113499, 0.113499, 0.059315, 0.059315, 0.357612, 0.133446, 0.133446, 0.155502, 0.155502, 0.183114, 0.378543, 0.378543, 0.183114]"
CCc1ccc2oc3c(c(=O)c2c1)C(c1ccccn1)N(CC)C3=O,"[-0.324934, -0.11771, 0.107126, -0.089212, -0.189031, 0.236368, -0.127602, 0.133361, -0.179363, 0.442439, -0.574743, -0.130619, -0.136086, 0.039635, 0.206622, -0.171801, -0.019374, -0.143661, 0.108358, -0.436469, -0.17042, 0.043039, -0.355063, 0.458603, -0.616121, 0.104241, 0.104241, 0.104241, 0.086093, 0.086093, 0.121467, 0.153188, 0.114744, 0.115661, 0.133331, 0.12641, 0.131009, 0.095743, 0.086739, 0.086739, 0.118905, 0.118905, 0.118905]"
Cc1ccc(C2CC(O)C(C)(O)C[NH+]2C)c(C)c1,"[-0.375307, 0.173563, -0.172609, -0.132325, -0.056252, 0.091154, -0.268334, 0.163519, -0.60087, 0.325392, -0.439724, -0.65027, -0.122027, 0.015201, -0.238663, 0.133946, -0.37991, -0.225405, 0.120428, 0.120428, 0.120428, 0.113301, 0.123085, 0.107664, 0.115907, 0.115907, 0.050799, 0.438132, 0.13127, 0.13127, 0.13127, 0.435858, 0.127489, 0.127489, 0.334268, 0.142628, 0.142628, 0.142628, 0.123574, 0.123574, 0.123574, 0.115325]"
S(c1ccc(C)cc1)[C@]1(C(=O)OC)[C@@H](c2occc2)NC(=O)C1,"[-0.173461, 0.048535, -0.11697, -0.151143, 0.174691, -0.379216, -0.153879, -0.117237, -0.00891, 0.584838, -0.591901, -0.224709, -0.120957, 0.074753, 0.137091, -0.160531, 0.025386, -0.19781, -0.227068, -0.415252, 0.622985, -0.700891, -0.334294, 0.11758, 0.121157, 0.122786, 0.122786, 0.122786, 0.121157, 0.11758, 0.115909, 0.115909, 0.115909, 0.087379, 0.133718, 0.151274, 0.158573, 0.377966, 0.151743, 0.151743]"
O1O[C@H]([C@H](O)CO)[C@H](CC)C[C@]1(CC(CC)CC)C,"[-0.258573, -0.17467, 0.066689, 0.160881, -0.628331, 0.051655, -0.624175, -0.02298, -0.108087, -0.320972, -0.251399, 0.333322, -0.244682, 0.034919, -0.10767, -0.325508, -0.10767, -0.325508, -0.433842, 0.058304, 0.069022, 0.435831, 0.068232, 0.068232, 0.422678, 0.073507, 0.069021, 0.069021, 0.101857, 0.101857, 0.101857, 0.094183, 0.094183, 0.085575, 0.085575, 0.047326, 0.065414, 0.065414, 0.099299, 0.099299, 0.099299, 0.065414, 0.065414, 0.099299, 0.099299, 0.099299, 0.127632, 0.127632, 0.127632]"
Nc1nc2ccc(NCc3ccc4c(c3)OCO4)c(C(=O)[O-])n2n1,"[-0.728615, 0.562029, -0.698428, 0.27495, -0.175581, -0.158262, 0.173293, -0.393613, -0.020356, 0.070825, -0.162193, -0.199331, 0.148208, 0.164178, -0.262377, -0.281322, 0.230277, -0.284147, -0.118744, 0.680779, -0.800604, -0.767276, 0.18942, -0.535159, 0.387066, 0.387066, 0.153065, 0.138234, 0.282784, 0.091383, 0.091383, 0.099995, 0.142084, 0.148005, 0.085492, 0.085492]"
C#CCNc1ccc(CC(=O)NC(CC)CO)cc1,"[-0.398205, -0.006429, 0.052771, -0.436939, 0.228024, -0.216707, -0.144938, 0.089179, -0.317056, 0.615666, -0.719901, -0.443276, 0.114045, -0.138072, -0.320452, 0.061328, -0.626799, -0.144938, -0.216707, 0.281574, 0.093087, 0.093087, 0.307876, 0.122532, 0.116658, 0.134925, 0.134925, 0.344224, 0.060127, 0.08938, 0.08938, 0.10196, 0.10196, 0.10196, 0.065394, 0.065394, 0.425776, 0.116658, 0.122532]"
N#Cc1ncoc1N1CCN(c2cccc(Cl)c2)CC1,"[-0.55341, 0.327414, -0.061561, -0.436666, 0.223495, -0.189887, 0.302139, -0.1297, -0.041017, -0.049198, -0.225911, 0.198578, -0.209271, -0.052978, -0.198093, 0.173224, -0.153165, -0.261243, -0.049198, -0.041017, 0.167966, 0.096384, 0.096384, 0.089357, 0.089357, 0.122943, 0.117085, 0.131188, 0.145321, 0.089357, 0.089357, 0.096384, 0.096384]"
COc1ccc(N(CN2C(=O)CCC2OC)C(C)=O)cc1,"[-0.129062, -0.24327, 0.265382, -0.20943, -0.139887, 0.123986, -0.235248, 0.091338, -0.257651, 0.578802, -0.656999, -0.269832, -0.187024, 0.268265, -0.328065, -0.128368, 0.622195, -0.481098, -0.688902, -0.139887, -0.20943, 0.107087, 0.107087, 0.107087, 0.135114, 0.136713, 0.099572, 0.099572, 0.136144, 0.136144, 0.105333, 0.105333, 0.037246, 0.09888, 0.09888, 0.09888, 0.157762, 0.157762, 0.157762, 0.136713, 0.135114]"
COC1CCCCC1OC(=O)c1oc2c(c1C)C(=O)CCC2,"[-0.125475, -0.330734, 0.148178, -0.188239, -0.117241, -0.119882, -0.187983, 0.14907, -0.303212, 0.57695, -0.600069, -0.050866, -0.155465, 0.306968, -0.250509, 0.149098, -0.36095, 0.522422, -0.585407, -0.270607, -0.094618, -0.224307, 0.088235, 0.088235, 0.088235, 0.062253, 0.083347, 0.083347, 0.071985, 0.071985, 0.074989, 0.074989, 0.088988, 0.088988, 0.064432, 0.134034, 0.134034, 0.134034, 0.122782, 0.122782, 0.087898, 0.087898, 0.129705, 0.129705]"
C=CC[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccccn1)C2,"[-0.362016, -0.007946, -0.216726, 0.308427, -0.214904, -0.219901, 0.292842, -0.416257, -0.417428, 0.128955, -0.281047, -0.015169, 0.248304, -0.180637, -0.027461, -0.155254, 0.107354, -0.467498, -0.305746, 0.135822, 0.135822, 0.087181, 0.104973, 0.104973, 0.091366, 0.091366, 0.095607, 0.095607, 0.125498, 0.125498, 0.125498, 0.047959, 0.076578, 0.076578, 0.128728, 0.117661, 0.125465, 0.089752, 0.110086, 0.110086]"
COc1ccc(OC)c(CC(C)(O)CC(=O)[O-])c1,"[-0.125981, -0.259236, 0.250066, -0.230116, -0.184228, 0.164424, -0.286803, -0.124963, 0.052481, -0.248221, 0.428931, -0.436216, -0.64523, -0.39913, 0.747442, -0.785474, -0.836475, -0.262191, 0.104162, 0.104162, 0.104162, 0.128749, 0.134493, 0.097038, 0.097038, 0.097038, 0.101281, 0.101281, 0.122274, 0.122274, 0.122274, 0.361376, 0.129454, 0.129454, 0.124411]"
CS(=O)(=O)N(CCC(=O)[O-])c1cccc2cccnc12,"[-0.559296, 1.251937, -0.657295, -0.657295, -0.340858, 0.013165, -0.297836, 0.759843, -0.815636, -0.865868, 0.1089, -0.151993, -0.078543, -0.101247, 0.033944, -0.101247, -0.147557, 0.11808, -0.41326, 0.144514, 0.213172, 0.213172, 0.213172, 0.073696, 0.073696, 0.121607, 0.121607, 0.140528, 0.1167, 0.12278, 0.12278, 0.130358, 0.09428]"
CCOC1CC(N(C)S(=O)(=O)c2cncc(Cl)c2)C1(C)C,"[-0.365364, 0.112637, -0.303398, 0.138188, -0.279886, 0.077406, -0.26445, -0.211259, 1.136731, -0.613351, -0.613351, -0.13116, 0.097306, -0.337211, 0.064319, 0.117312, -0.093339, -0.08705, 0.137009, -0.37875, -0.37875, 0.112919, 0.112919, 0.112919, 0.047247, 0.047247, 0.038432, 0.109179, 0.109179, 0.073929, 0.116042, 0.116042, 0.116042, 0.124124, 0.135703, 0.144559, 0.109988, 0.109988, 0.109988, 0.109988, 0.109988, 0.109988]"
CCN(CC)S(=O)(=O)c1nn(CC2CCCO2)c(C)c1C(=O)[O-],"[-0.356328, 0.032178, -0.299874, 0.032178, -0.356328, 1.135297, -0.648195, -0.648195, -0.067132, -0.259777, 0.147277, -0.137817, 0.190778, -0.182763, -0.14948, 0.075796, -0.365165, 0.172856, -0.388461, -0.221755, 0.732564, -0.811462, -0.812008, 0.113543, 0.113543, 0.113543, 0.080135, 0.080135, 0.080135, 0.080135, 0.113543, 0.113543, 0.113543, 0.122601, 0.122601, 0.050754, 0.093119, 0.093119, 0.083899, 0.083899, 0.054652, 0.054652, 0.141572, 0.141572, 0.141572]"
O=C1NC(C(=O)[O-])=C(c2cccs2)C(c2ccncc2)N1,"[-0.759666, 0.712459, -0.420739, 0.066858, 0.687221, -0.798092, -0.773558, -0.132906, 0.007528, -0.161265, -0.126994, -0.19862, 0.033682, 0.126555, 0.0903, -0.183984, 0.11523, -0.4383, 0.11523, -0.183984, -0.47888, 0.373428, 0.133065, 0.130215, 0.158946, 0.07773, 0.129874, 0.093384, 0.093384, 0.129874, 0.382023]"
O=C1Nc2ncccc2C12Cc1ccc(Br)cc1C2,"[-0.624311, 0.563451, -0.425464, 0.359789, -0.485615, 0.101574, -0.174714, -0.054284, -0.087829, 0.023187, -0.197232, 0.05939, -0.124315, -0.155649, 0.110231, -0.155314, -0.196985, 0.084358, -0.198335, 0.397297, 0.093475, 0.123621, 0.128795, 0.107873, 0.107873, 0.12717, 0.129995, 0.139985, 0.110993, 0.110993]"
Cc1nc(-c2ccc(F)cc2F)c(N)c(N2CCOCC2)n1,"[-0.433631, 0.465313, -0.540169, 0.169589, -0.119586, -0.067214, -0.255055, 0.33465, -0.160941, -0.361987, 0.296091, -0.146301, 0.08956, -0.649309, 0.27058, -0.205915, -0.071636, 0.041147, -0.356014, 0.041147, -0.071636, -0.479471, 0.136547, 0.136547, 0.136547, 0.136343, 0.154341, 0.190213, 0.339859, 0.339859, 0.088857, 0.088857, 0.071277, 0.071277, 0.071277, 0.071277, 0.088857, 0.088857]"
CC1Nc2ccccc2N1CCNC(=O)C1C=c2ccccc2=NC1=O,"[-0.430135, 0.292707, -0.490518, 0.158955, -0.208461, -0.124588, -0.141098, -0.191815, 0.07914, -0.250784, -0.04876, 0.010881, -0.394602, 0.591229, -0.66012, -0.257626, 0.036928, -0.016808, -0.089814, -0.117975, 0.00708, -0.199996, 0.330748, -0.612683, 0.605227, -0.619323, 0.119453, 0.119453, 0.119453, 0.056441, 0.337431, 0.123848, 0.102489, 0.106098, 0.124791, 0.084753, 0.084753, 0.073622, 0.073622, 0.328231, 0.238161, 0.138954, 0.126728, 0.12368, 0.130146, 0.130103]"
Oc1ccc(C(Nn2cnnc2)c2cc(Cl)ccc2O)c(O)c1,"[-0.577611, 0.362855, -0.291478, -0.093026, -0.136466, 0.094716, -0.387321, 0.136928, 0.084313, -0.370072, -0.370072, 0.084313, -0.053147, -0.184971, 0.12443, -0.165336, -0.136669, -0.226756, 0.280984, -0.520953, 0.32101, -0.524314, -0.39416, 0.476499, 0.133949, 0.133773, 0.070055, 0.306738, 0.166822, 0.166822, 0.128317, 0.130976, 0.147014, 0.460498, 0.460292, 0.16105]"
S(C(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCNC(=O)C,"[-0.104779, 0.418343, -0.503116, -0.092835, -0.373118, 0.519963, -0.671781, 0.100259, -0.492651, 0.760737, -0.709354, -0.366669, 0.45811, -0.44031, -0.419999, -0.43383, -0.370613, -0.168387, 0.037799, -0.413482, 0.659909, -0.720929, -0.489127, 0.154973, 0.133402, 0.340684, 0.082715, 0.366764, 0.127084, 0.132506, 0.123586, 0.122817, 0.12456, 0.125774, 0.122085, 0.126805, 0.13255, 0.124474, 0.126856, 0.131289, 0.119767, 0.128901, 0.070097, 0.082302, 0.35491, 0.157641, 0.145878, 0.157443]"
ClC1=C(OC)C(=O)c2c(c(O)ccc2O)C1=O,"[-0.059641, -0.061797, 0.124908, -0.187681, -0.134645, 0.364351, -0.445714, -0.191216, -0.190034, 0.341744, -0.500539, -0.145993, -0.157376, 0.345784, -0.494234, 0.410284, -0.506258, 0.111405, 0.111405, 0.111405, 0.419418, 0.157502, 0.157502, 0.419418]"
Cn1nc(N)c2cc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)nc12,"[-0.240176, 0.137986, -0.513838, 0.388218, -0.677948, -0.159927, 0.002619, -0.247967, 1.209371, -0.545169, -0.680804, -0.686552, 0.26102, -0.012909, -0.105864, -0.161696, 0.161357, -0.14927, -0.159714, -0.080758, -0.449534, 0.263159, 0.127444, 0.127444, 0.127444, 0.377122, 0.377122, 0.154863, 0.204955, 0.204955, 0.204955, 0.12942, 0.141626, 0.141626, 0.12942]"
S1C2=NC(=O)C(=C\c3oc([N+]([O-])=O)cc3)/C(=N/[H])N2C=C1C,"[0.060409, 0.337242, -0.617411, 0.583344, -0.598373, -0.127797, -0.067721, 0.266619, -0.182726, 0.175769, 0.562237, -0.427654, -0.428865, -0.151879, -0.156976, 0.434445, -0.690246, 0.377785, -0.094793, -0.10651, 0.072358, -0.35861, 0.150119, 0.199486, 0.182524, 0.184291, 0.140978, 0.140978, 0.140978]"
COc1[nH]nc(Cc2ccco2)c1Br,"[-0.13025, -0.235974, 0.303109, -0.173715, -0.421322, 0.182878, -0.247928, 0.223843, -0.2635, -0.206545, 0.009053, -0.186976, -0.205484, -0.045124, 0.108755, 0.108755, 0.108755, 0.380751, 0.131233, 0.131233, 0.155484, 0.147081, 0.12589]"
CCC(=O)OC1C(C)(C)C(OC(=O)CC)C1(C)C,"[-0.300324, -0.240163, 0.663323, -0.634358, -0.266224, 0.08303, 0.133331, -0.38059, -0.38059, 0.08303, -0.266224, 0.663323, -0.634358, -0.240163, -0.300324, 0.133331, -0.38059, -0.38059, 0.10668, 0.10668, 0.10668, 0.123754, 0.123754, 0.068169, 0.114475, 0.114475, 0.114475, 0.114475, 0.114475, 0.114475, 0.068169, 0.123754, 0.123754, 0.10668, 0.10668, 0.10668, 0.114475, 0.114475, 0.114475, 0.114475, 0.114475, 0.114475]"
Clc1c(Cl)c(OCC([O-])=O)cc2c1sc(C(O)CC)c2,"[-0.083138, 0.06671, -0.020043, -0.079609, 0.219638, -0.231283, -0.084815, 0.722883, -0.821598, -0.821572, -0.27261, 0.10967, -0.078404, 0.005159, 0.001704, 0.248147, -0.660718, -0.155834, -0.321147, -0.219307, 0.098941, 0.099591, 0.155661, 0.052947, 0.440783, 0.079925, 0.088745, 0.102682, 0.098004, 0.106857, 0.15203]"
S1c2c(cccc2)N=C(N2CC[NH+](C)CC2)n2c1ncc2,"[-0.075459, -0.021236, 0.20734, -0.168379, -0.07702, -0.102843, -0.117541, -0.495199, 0.43557, -0.201017, -0.05123, -0.075914, 0.057714, -0.248606, -0.072944, -0.055755, -0.098388, 0.248583, -0.497259, -0.005668, -0.084865, 0.13197, 0.112335, 0.116062, 0.121621, 0.116665, 0.092135, 0.13509, 0.130939, 0.339386, 0.147902, 0.141203, 0.141732, 0.125035, 0.135355, 0.103046, 0.114267, 0.138194, 0.157176]"
[O-]C(=O)/C=C(/CCC1(C)C2C(C)(C3(C)OC3CC2)CCC1C)C,"[-0.846438, 0.768911, -0.841488, -0.406485, 0.187709, -0.173413, -0.175231, 0.126133, -0.384046, -0.061473, 0.094923, -0.380661, 0.237219, -0.419122, -0.415855, 0.087371, -0.172266, -0.148654, -0.177808, -0.148656, 0.024132, -0.365454, -0.374753, 0.147379, 0.073678, 0.087862, 0.075683, 0.06974, 0.111675, 0.106093, 0.103441, 0.057313, 0.111624, 0.11227, 0.104147, 0.128257, 0.126187, 0.125324, 0.076649, 0.09015, 0.08667, 0.078182, 0.073636, 0.077562, 0.075239, 0.067515, 0.075248, 0.050117, 0.104495, 0.104538, 0.099449, 0.125827, 0.114946, 0.124509]"
CSc1cnn(C(=O)NC2CC3CC2C[NH2+]3)c1,"[-0.35225, -0.055192, -0.042644, -0.007723, -0.371228, 0.037038, 0.645128, -0.66009, -0.447723, 0.156682, -0.259201, 0.152157, -0.236213, -0.060436, -0.029756, -0.249481, -0.103594, 0.148416, 0.148416, 0.148416, 0.148328, 0.351693, 0.074109, 0.120898, 0.120898, 0.094397, 0.124062, 0.124062, 0.108441, 0.11259, 0.11259, 0.383126, 0.383126, 0.180955]"
C[N+]1=C(CNc2ccc(O)cc2)C(=O)c2ccccc21,"[-0.259119, 0.122897, 0.167891, -0.066246, -0.379069, 0.195908, -0.190608, -0.226034, 0.310189, -0.582532, -0.226034, -0.190608, 0.384162, -0.390678, -0.129868, -0.02418, -0.098744, -0.028674, -0.140159, 0.11176, 0.154744, 0.154744, 0.154744, 0.148318, 0.148318, 0.326142, 0.130413, 0.136711, 0.461605, 0.136711, 0.130413, 0.13864, 0.129723, 0.129508, 0.159012]"
O=C1CCC2C3Cc4cccc(O)c4C2(CC[NH+]3CC2CC2)C1,"[-0.622424, 0.579732, -0.263509, -0.132963, -0.10111, 0.095472, -0.220489, 0.090369, -0.198563, -0.068529, -0.260152, 0.291962, -0.510524, -0.150511, 0.140382, -0.208734, -0.048194, -0.016982, -0.058875, -0.034631, -0.237657, -0.237657, -0.32773, 0.131404, 0.131404, 0.085625, 0.085625, 0.112684, 0.075866, 0.110813, 0.110813, 0.116005, 0.105644, 0.139627, 0.455005, 0.104922, 0.104922, 0.121951, 0.121951, 0.325716, 0.113757, 0.113757, 0.106047, 0.11668, 0.11668, 0.11668, 0.11668, 0.130531, 0.130531]"
[O-]C(=O)[C@@H](N=Cc1c2c([nH]c1)cccc2)CC([O-])=O,"[-0.827783, 0.684614, -0.802281, 0.042148, -0.441214, 0.134047, -0.129961, -0.030287, 0.162378, -0.279008, 0.007632, -0.199151, -0.11681, -0.133465, -0.139067, -0.325809, 0.750343, -0.869603, -0.816468, 0.0665, 0.084298, 0.387847, 0.121066, 0.129233, 0.103164, 0.104472, 0.109774, 0.116253, 0.107139]"
CNS(=O)(=O)N1CCN(S(=O)(=O)NC)CC1,"[-0.143358, -0.518143, 1.268178, -0.642971, -0.642971, -0.345479, -0.028903, -0.028903, -0.345479, 1.268178, -0.642971, -0.642971, -0.518143, -0.143358, -0.028903, -0.028903, 0.107789, 0.107789, 0.107789, 0.363706, 0.09887, 0.09887, 0.09887, 0.09887, 0.363706, 0.107789, 0.107789, 0.107789, 0.09887, 0.09887, 0.09887, 0.09887]"
C[NH2+]C1CC2CCC(C1)[NH+]2C(c1cccs1)C(C)C,"[-0.223395, -0.200096, 0.1782, -0.256385, 0.12847, -0.190286, -0.190286, 0.12847, -0.256385, -0.117834, 0.055344, -0.042515, -0.156357, -0.116287, -0.183891, 0.082427, 0.077778, -0.367827, -0.367827, 0.139817, 0.139817, 0.139817, 0.375503, 0.375503, 0.094375, 0.127853, 0.127853, 0.091269, 0.106158, 0.106158, 0.106158, 0.106158, 0.091269, 0.127853, 0.127853, 0.318531, 0.119691, 0.145597, 0.133847, 0.167465, 0.076826, 0.112219, 0.112219, 0.112219, 0.112219, 0.112219, 0.112219]"
Clc1c(NC2=NCCN2)c(Cl)cc(N=NN2CCCC2)c1,"[-0.09542, 0.09746, 0.100653, -0.448605, 0.526417, -0.661016, 0.027718, 0.015621, -0.505751, 0.090187, -0.096668, -0.237471, 0.222354, -0.336067, -0.075764, 0.089736, -0.061429, -0.130457, -0.12871, -0.064935, -0.248696, 0.355666, 0.066954, 0.06743, 0.058436, 0.069923, 0.344315, 0.147776, 0.079879, 0.08493, 0.083872, 0.088377, 0.089192, 0.080947, 0.083139, 0.080374, 0.139635]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCC2O)cc1,"[-0.148033, 0.308663, -0.436457, 0.08203, 0.032885, -0.055193, -0.273309, 0.47264, -0.367155, 0.744434, -0.44714, -0.439745, -0.585729, -0.059381, 0.332411, -0.623379, -0.065006, -0.192555, 0.111029, 0.093199, 0.119357, 0.391173, 0.109225, 0.101211, 0.052985, 0.448877, 0.136161, 0.1568]"
O=C([O-])C1=Nc2cc(OCc3ccccc3)ccc2C1,"[-0.814165, 0.660036, -0.785267, 0.178152, -0.448541, 0.191856, -0.284391, 0.264298, -0.266835, 0.030464, 0.060172, -0.148608, -0.094154, -0.105339, -0.094154, -0.148608, -0.242257, -0.11006, 0.023724, -0.24698, 0.148059, 0.080032, 0.080032, 0.112463, 0.106205, 0.105096, 0.106205, 0.112463, 0.124655, 0.12059, 0.142427, 0.142427]"
COC(=O)C(NC(=O)CSc1ncn(N)n1)c1ccccc1,"[-0.130249, -0.244091, 0.585874, -0.5742, -0.010457, -0.409572, 0.620218, -0.655506, -0.287035, -0.034619, 0.286934, -0.507497, 0.084432, 0.323444, -0.635331, -0.467136, 0.04905, -0.140081, -0.088362, -0.097359, -0.088362, -0.140081, 0.116304, 0.116304, 0.116304, 0.112462, 0.342828, 0.154376, 0.154376, 0.1733, 0.353549, 0.353549, 0.119372, 0.109867, 0.108156, 0.109867, 0.119372]"
Clc1c([C@@H]2[NH2+][C@@](C(=O)OC)(C)C[C@@H]2C#N)cccc1,"[-0.064523, 0.097653, -0.046017, 0.113599, -0.278597, 0.196923, 0.519195, -0.561818, -0.211393, -0.129096, -0.419071, -0.235135, -0.038633, 0.331306, -0.523691, -0.113268, -0.092863, -0.061573, -0.153981, 0.160575, 0.384302, 0.347707, 0.116701, 0.128776, 0.119294, 0.151402, 0.164353, 0.14633, 0.140335, 0.115333, 0.180693, 0.133926, 0.116137, 0.123404, 0.141715]"
Cc1ccc(C)c2c1N(C(C)C)C(=O)C21OCCCO1,"[-0.363769, 0.072486, -0.138241, -0.182267, 0.164661, -0.37006, -0.198356, 0.099425, -0.180083, 0.2346, -0.39434, -0.39434, 0.416219, -0.568326, 0.330669, -0.34689, 0.084693, -0.213369, 0.084693, -0.34689, 0.117633, 0.117633, 0.117633, 0.112205, 0.11158, 0.121182, 0.121182, 0.121182, 0.061504, 0.120734, 0.120734, 0.120734, 0.120734, 0.120734, 0.120734, 0.071222, 0.071222, 0.09923, 0.09923, 0.071222, 0.071222]"
CC(=O)OCc1ccc2ncc(Br)n2c1,"[-0.51084, 0.726783, -0.641941, -0.301845, 0.029543, 0.021562, -0.11181, -0.185772, 0.305775, -0.546322, -0.029847, 0.039147, -0.053577, 0.022832, -0.052702, 0.168951, 0.168951, 0.168951, 0.097154, 0.097154, 0.137602, 0.155714, 0.153664, 0.140874]"
CC1(C)CN(c2cccc(N3CC(C)(C)C3=O)n2)C1=O,"[-0.377046, 0.12044, -0.377046, -0.098568, -0.184804, 0.365569, -0.260307, -0.002036, -0.260307, 0.365569, -0.184804, -0.098568, 0.12044, -0.377046, -0.377046, 0.490363, -0.571895, -0.482334, 0.490363, -0.571895, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.106874, 0.106874, 0.130989, 0.127222, 0.130989, 0.106874, 0.106874, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189]"
Nc1n[nH]c(SCc2cc(=O)n3c(n2)SC(C2CC2)N3)n1,"[-0.736791, 0.561232, -0.494962, -0.13196, 0.282648, -0.090365, -0.210597, 0.340806, -0.389075, 0.534369, -0.653999, -0.015235, 0.293355, -0.504391, -0.057794, 0.129264, -0.066254, -0.225433, -0.225433, -0.323413, -0.63015, 0.386485, 0.386485, 0.379213, 0.140157, 0.140157, 0.177225, 0.106292, 0.092109, 0.119233, 0.119233, 0.119233, 0.119233, 0.329125]"
s1c(/C=C2/C3C(C(=O)OC)C4[NH+](C(C3)CC4)C2)ccc1CC,"[-0.027939, 0.043305, -0.212838, 0.062349, -0.029292, -0.198248, 0.621619, -0.61173, -0.216668, -0.138699, 0.112185, -0.019686, 0.136472, -0.215355, -0.183454, -0.187365, -0.078318, -0.176858, -0.199175, 0.047362, -0.105426, -0.315424, 0.123106, 0.094306, 0.132141, 0.111898, 0.116499, 0.126528, 0.115478, 0.352613, 0.095389, 0.098932, 0.102457, 0.096074, 0.102277, 0.106746, 0.099196, 0.131565, 0.135047, 0.13468, 0.133737, 0.087991, 0.090419, 0.102388, 0.102864, 0.100854]"
S(=O)(=O)(N[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"[1.017484, -0.603587, -0.584846, -0.295919, -0.766619, 0.236484, -0.150802, -0.165898, 0.309516, -0.15244, -0.15654, 0.253237, -0.148786, -0.145999, 0.649036, -0.21088, -0.209375, -0.199881, 0.325815]"
CC1(C#N)CC[NH+](Cc2ccc(F)cc2C#N)CC1,"[-0.399249, 0.157475, 0.328398, -0.533534, -0.209518, -0.040543, -0.007043, -0.105744, 0.029937, -0.101704, -0.189873, 0.311141, -0.156266, -0.236704, 0.025441, 0.311476, -0.478617, -0.040543, -0.209518, 0.13611, 0.13611, 0.13611, 0.124227, 0.124227, 0.128241, 0.128241, 0.319243, 0.145701, 0.145701, 0.160006, 0.167791, 0.188346, 0.128241, 0.128241, 0.124227, 0.124227]"
BrC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CBr,"[-0.183527, -0.144593, 0.201156, -0.60624, 0.122388, -0.602258, 0.134887, -0.612178, 0.20307, -0.629006, -0.151534, -0.193373, 0.134264, 0.12943, 0.0648, 0.442353, 0.048744, 0.409106, 0.039645, 0.418847, 0.061386, 0.446944, 0.141189, 0.1245]"
c1c(C23CC4CC(CC(C4)C2)C3)nc2n1CC[NH2+]C2,"[-0.193143, 0.138797, 0.10829, -0.205145, 0.043139, -0.189288, 0.043139, -0.189288, 0.043139, -0.189288, -0.205145, -0.205145, -0.574246, 0.241311, -0.004674, -0.056901, -0.034491, -0.174407, -0.085736, 0.154864, 0.074244, 0.074244, 0.046681, 0.070332, 0.070332, 0.046681, 0.070332, 0.070332, 0.046681, 0.070332, 0.070332, 0.074244, 0.074244, 0.074244, 0.074244, 0.115103, 0.115103, 0.128136, 0.128136, 0.377127, 0.377127, 0.142989, 0.142989]"
Br[C@H]1[C@H](Br)C[C@@H]2C(=O)OC(C)(C)[C@@H]2C1,"[-0.20472, 0.066577, 0.067656, -0.205913, -0.16932, -0.142766, 0.646156, -0.635267, -0.339177, 0.370258, -0.432158, -0.427285, -0.084489, -0.184372, 0.117762, 0.118987, 0.099922, 0.111112, 0.12441, 0.136237, 0.140044, 0.131271, 0.131869, 0.137219, 0.130074, 0.078205, 0.111357, 0.106352]"
O=c1n(C(=O)CCC(C)C)c2c(n1C(=C)C)cccc2,"[-0.629325, 0.613636, -0.251468, 0.622726, -0.569039, -0.29154, -0.138198, 0.126799, -0.364383, -0.365034, 0.0998, 0.103148, -0.192435, 0.302891, -0.444553, -0.41041, -0.175135, -0.09267, -0.104876, -0.165225, 0.148795, 0.131218, 0.0744, 0.076256, 0.043394, 0.101517, 0.103953, 0.105251, 0.100945, 0.101503, 0.103703, 0.166526, 0.159407, 0.14364, 0.135959, 0.135017, 0.136679, 0.115379, 0.112852, 0.128893]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@](OC)([C@H]([N@H+](C)CC3)C4)CC1,"[-0.542857, 0.506498, 0.044616, -0.288447, 0.102217, 0.230959, -0.544269, -0.23373, -0.143936, 0.057576, -0.126419, 0.009865, 0.199745, -0.267077, -0.145144, 0.022338, 0.017836, -0.245723, -0.036784, -0.187188, -0.219818, -0.208737, -0.253343, 0.13811, 0.467333, 0.146594, 0.115366, 0.106051, 0.094761, 0.111487, 0.122945, 0.322672, 0.149533, 0.151808, 0.141872, 0.104692, 0.112623, 0.115667, 0.103871, 0.124486, 0.122648, 0.111908, 0.120386, 0.129225, 0.137785]"
CC1CC1c1nc2cc(Br)ccc2[nH]1,"[-0.342493, 0.045354, -0.259319, -0.147973, 0.387881, -0.629426, 0.172186, -0.224216, 0.104947, -0.159884, -0.161799, -0.162558, 0.14452, -0.33946, 0.110375, 0.110375, 0.110375, 0.087436, 0.127328, 0.127328, 0.117695, 0.146524, 0.127705, 0.139378, 0.367721]"
Nc1ncnc(Cl)c1I,"[-0.621083, 0.4935, -0.523524, 0.311839, -0.513203, 0.32898, -0.09985, -0.2324, -0.012595, 0.381673, 0.381673, 0.104989]"
CC(C)(C)c1[nH]c2ncccc2c1C[NH+]1CCCC(CO)C1,"[-0.385274, 0.219512, -0.385274, -0.385274, 0.137259, -0.341846, 0.333551, -0.491005, 0.096555, -0.178697, -0.079278, -0.078535, -0.146433, -0.069032, -0.002036, -0.035009, -0.15058, -0.154631, -0.024808, 0.09625, -0.64007, -0.077142, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.117258, 0.359529, 0.086173, 0.123451, 0.129655, 0.126289, 0.126289, 0.294923, 0.102346, 0.102346, 0.098481, 0.098481, 0.079389, 0.079389, 0.076122, 0.053882, 0.053882, 0.450455, 0.122697, 0.122697]"
CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c1C(N)=O,"[-0.296168, -0.264527, 1.158049, -0.651961, -0.651961, -0.15902, -0.288081, 1.136651, -0.649293, -0.649293, -0.275936, -0.296168, 0.175948, -0.164542, -0.039715, -0.140492, 0.007788, 0.076567, -0.021629, 0.601737, -0.648753, -0.684622, 0.120834, 0.120834, 0.120834, 0.164848, 0.164848, 0.164848, 0.164848, 0.120834, 0.120834, 0.120834, 0.142026, 0.132527, 0.150612, 0.141185, 0.387335, 0.387335]"
CC[NH+](CC)CCn1c(=O)cc(C)n2c3c(c(C#N)c12)CCCC3,"[-0.358303, 0.006535, -0.017364, 0.006535, -0.358303, -0.091305, -0.044255, -0.170596, 0.549949, -0.631383, -0.405849, 0.341821, -0.420308, -0.080486, 0.084561, -0.011582, -0.218319, 0.342308, -0.536747, 0.217541, -0.145368, -0.122, -0.110481, -0.183791, 0.12513, 0.12513, 0.12513, 0.112875, 0.112875, 0.270357, 0.112875, 0.112875, 0.12513, 0.12513, 0.12513, 0.144233, 0.144233, 0.124279, 0.124279, 0.184415, 0.158419, 0.158419, 0.158419, 0.091612, 0.091612, 0.077363, 0.077363, 0.077421, 0.077421, 0.097534, 0.097534]"
COC(=O)c1ccc(C#CI)cc1,"[-0.127243, -0.240881, 0.594036, -0.615991, -0.074479, -0.078664, -0.124228, 0.150051, -0.068198, -0.207714, 0.160236, -0.125993, -0.084848, 0.109549, 0.120791, 0.109537, 0.119026, 0.129527, 0.130119, 0.125366]"
Cc1cc(C)c(C)c(C2C[NH2+]CC3CCC[NH+]23)c1C,"[-0.365768, 0.09858, -0.21791, 0.09858, -0.365768, 0.053491, -0.374889, -0.09728, 0.062671, -0.071909, -0.185086, -0.067676, 0.107434, -0.17843, -0.136566, -0.040745, -0.074402, 0.053491, -0.374889, 0.118259, 0.118259, 0.118259, 0.111087, 0.118259, 0.118259, 0.118259, 0.123895, 0.123895, 0.123895, 0.122128, 0.140464, 0.140464, 0.372874, 0.372874, 0.14372, 0.14372, 0.099948, 0.107004, 0.107004, 0.096791, 0.096791, 0.115607, 0.115607, 0.338073, 0.123895, 0.123895, 0.123895]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)[NH2+]CCC(C)C,"[1.344956, -0.96865, -0.976419, -0.898281, -0.386242, 1.355828, -0.998143, -0.900996, -0.968991, -0.133111, -0.009287, -0.18214, 0.125981, -0.348934, -0.345421, 0.078517, 0.249352, 0.242243, 0.070836, 0.084806, 0.067124, 0.056503, 0.040416, 0.06389, 0.073563, 0.027732, 0.087184, 0.109094, 0.038593]"
CCOC(=O)c1csc(C(C)C(F)(F)F)n1,"[-0.364095, 0.125931, -0.274385, 0.591768, -0.616958, 0.05079, -0.185757, 0.136978, 0.190132, -0.188477, -0.336797, 0.760496, -0.252874, -0.252874, -0.252874, -0.401553, 0.119174, 0.119174, 0.119174, 0.072742, 0.072742, 0.202035, 0.175133, 0.130125, 0.130125, 0.130125]"
O=C1c2ccccc2NC2(CCCc3ccccc32)N1CC1CCCO1,"[-0.674591, 0.518594, -0.187993, -0.073443, -0.163685, -0.056576, -0.225101, 0.258072, -0.441302, 0.329461, -0.240469, -0.107946, -0.174244, 0.085504, -0.155136, -0.086044, -0.101856, -0.108896, -0.061584, -0.238279, -0.07935, 0.189396, -0.192624, -0.151245, 0.084674, -0.392224, 0.105549, 0.108417, 0.109899, 0.133725, 0.339722, 0.101542, 0.101542, 0.080174, 0.080174, 0.090206, 0.090206, 0.111499, 0.106637, 0.108714, 0.109412, 0.092163, 0.092163, 0.050517, 0.079315, 0.079315, 0.084818, 0.084818, 0.053179, 0.053179]"
NC(=[NH2+])NC(N)=Nc1cc(-c2cccs2)n[nH]1,"[-0.690562, 0.707879, -0.689718, -0.510614, 0.642245, -0.673886, -0.660812, 0.361464, -0.394102, 0.170704, -0.03199, -0.160217, -0.118715, -0.197623, 0.062485, -0.430959, -0.157836, 0.40649, 0.40649, 0.418208, 0.418208, 0.396533, 0.385523, 0.385523, 0.165307, 0.124869, 0.132912, 0.162289, 0.369904]"
COC1=NS(=O)(=O)c2c(Cl)cc(Cl)cc2N1C,"[-0.129263, -0.201016, 0.5624, -0.652849, 1.250765, -0.653096, -0.653096, -0.287492, 0.198882, -0.074606, -0.242701, 0.215778, -0.096961, -0.25859, 0.242654, -0.112871, -0.224961, 0.121269, 0.121269, 0.121269, 0.179459, 0.171013, 0.134247, 0.134247, 0.134247]"
CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O,"[-0.337488, -0.102491, -0.12431, 0.606626, -0.589029, -0.221895, -0.133469, -0.055881, -0.23366, 0.701492, -0.662177, -0.354161, 0.452713, -0.430487, -0.430487, -0.430487, 0.000872, -0.285992, 0.50803, -0.532953, 0.109711, 0.109711, 0.109711, 0.095306, 0.095306, 0.116426, 0.116426, 0.116426, 0.09465, 0.09465, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.125483, 0.095234, 0.095234, 0.138547, 0.138547]"
CC(C[NH+]1CC[NH2+]CC1)C(O)c1ccc(O)cc1O,"[-0.366712, -0.020382, -0.079183, -0.003939, -0.083709, -0.039516, -0.198355, -0.039516, -0.083709, 0.224076, -0.621836, -0.149673, -0.081474, -0.303191, 0.360791, -0.577497, -0.398167, 0.323239, -0.535317, 0.118106, 0.118106, 0.118106, 0.07821, 0.110439, 0.110439, 0.31398, 0.148444, 0.148444, 0.136841, 0.136841, 0.37974, 0.37974, 0.136841, 0.136841, 0.148444, 0.148444, 0.035522, 0.42661, 0.107597, 0.137506, 0.476003, 0.163103, 0.459727]"
O=C([O-])CSc1nnc2n(C3CCCCC3)c3ccccc3n12,"[-0.819171, 0.760236, -0.820263, -0.289076, -0.01884, 0.221099, -0.379697, -0.46955, 0.366526, -0.138051, 0.146497, -0.187149, -0.114887, -0.126606, -0.114887, -0.187149, 0.102536, -0.175617, -0.087235, -0.107602, -0.159971, 0.105184, -0.118412, 0.136091, 0.136091, 0.077169, 0.085185, 0.085185, 0.071365, 0.071365, 0.068948, 0.068948, 0.071365, 0.071365, 0.085185, 0.085185, 0.131889, 0.114077, 0.11709, 0.135583]"
Cc1cc(C)nc(-n2[nH]c3[nH]c(C)c(C)c(=O)c3c2=O)n1,"[-0.412804, 0.394658, -0.340694, 0.396556, -0.412129, -0.52832, 0.491081, -0.092593, -0.301541, 0.375546, -0.322101, 0.271966, -0.410663, -0.112615, -0.337712, 0.445161, -0.660981, -0.366721, 0.534551, -0.624916, -0.518857, 0.142691, 0.131129, 0.142026, 0.151688, 0.131227, 0.143011, 0.142661, 0.354634, 0.399595, 0.144168, 0.145243, 0.147555, 0.116965, 0.119268, 0.121267]"
COC(=O)c1ccoc1CSc1ccccc1C(N)=O,"[-0.128867, -0.24485, 0.625556, -0.613775, -0.21833, -0.207128, 0.028997, -0.144552, 0.256608, -0.229467, -0.110882, 0.037861, -0.121526, -0.084895, -0.084669, -0.113879, -0.077966, 0.622856, -0.696089, -0.724695, 0.111426, 0.111426, 0.111426, 0.160305, 0.143652, 0.154914, 0.154914, 0.1127, 0.117899, 0.11568, 0.128098, 0.403627, 0.403627]"
[NH3+]CC#Cc1cccc(CNS(=O)(=O)C(F)F)c1,"[-0.446665, 0.08886, -0.132386, -0.131136, 0.137319, -0.146311, -0.085342, -0.138092, 0.088531, 0.00941, -0.517713, 1.103934, -0.59385, -0.59385, 0.247652, -0.17323, -0.17323, -0.18605, 0.402849, 0.402849, 0.402849, 0.134536, 0.134536, 0.123352, 0.116933, 0.115037, 0.088016, 0.088016, 0.360039, 0.146966, 0.126171]"
S(=O)(=O)(Nc1c2c(ccc1)C(O)(c1nc[nH]c1)CCC2)CC,"[1.254257, -0.674368, -0.659257, -0.571289, 0.186906, -0.018543, -0.012337, -0.137356, -0.082659, -0.191715, 0.290486, -0.640019, 0.059694, -0.537018, 0.147534, -0.215281, -0.097961, -0.203653, -0.098965, -0.171387, -0.284392, -0.301963, 0.365618, 0.105298, 0.108911, 0.11809, 0.426567, 0.125557, 0.365728, 0.130291, 0.089177, 0.078765, 0.072265, 0.076784, 0.084478, 0.105088, 0.160941, 0.191929, 0.095206, 0.119035, 0.13956]"
CCCCNC(=O)CSc1nc2ccccc2nc1OC,"[-0.325423, -0.071722, -0.159015, 0.037684, -0.393751, 0.607063, -0.700947, -0.288942, -0.035953, 0.09104, -0.336421, 0.148819, -0.161786, -0.09584, -0.079828, -0.169698, 0.177952, -0.457835, 0.367672, -0.207762, -0.1223, 0.097023, 0.097023, 0.097023, 0.064996, 0.064996, 0.079197, 0.079197, 0.070482, 0.070482, 0.351688, 0.147619, 0.147619, 0.126534, 0.113742, 0.113742, 0.122849, 0.110927, 0.110927, 0.110927]"
Cc1ccc(-c2noc3c(Cl)ncnc23)cc1C,"[-0.372765, 0.118637, -0.16081, -0.115794, 0.031915, 0.123234, -0.229536, -0.043487, 0.060471, 0.263327, -0.052516, -0.409824, 0.269421, -0.361361, 0.144814, -0.178835, 0.107631, -0.366648, 0.12299, 0.12299, 0.12299, 0.118421, 0.097663, 0.117817, 0.105615, 0.121214, 0.121214, 0.121214]"
O=C(Cc1ccccc1)C1CCCN(S(=O)(=O)c2ccsc2)C1,"[-0.545156, 0.52733, -0.310262, 0.120684, -0.155081, -0.091337, -0.11012, -0.091337, -0.155081, -0.121884, -0.140413, -0.140487, -0.006939, -0.308841, 1.171796, -0.640974, -0.640974, -0.136414, -0.117504, -0.178436, 0.17504, -0.170368, -0.034646, 0.128358, 0.128358, 0.110333, 0.106163, 0.107077, 0.106163, 0.110333, 0.115158, 0.083595, 0.083595, 0.091482, 0.091482, 0.077018, 0.077018, 0.149349, 0.181278, 0.19358, 0.080531, 0.080531]"
O=c1[nH]c2c(cc1)C([NH3+])(Cc1ccccc1)CCC2,"[-0.74601, 0.579048, -0.353578, 0.268354, -0.160588, -0.026578, -0.28898, 0.29284, -0.512669, -0.272488, 0.11206, -0.151776, -0.092033, -0.109215, -0.094088, -0.151638, -0.218189, -0.11276, -0.207655, 0.377936, 0.142828, 0.150605, 0.412807, 0.386194, 0.400978, 0.121107, 0.117235, 0.100816, 0.107724, 0.106392, 0.106897, 0.110586, 0.102599, 0.109854, 0.091175, 0.067779, 0.113236, 0.119195]"
CCCn1c(C(=O)[O-])cc(=O)n2nc(C(CC)CC)cc12,"[-0.322367, -0.100718, -0.035184, -0.042976, 0.119082, 0.674175, -0.749962, -0.770981, -0.404286, 0.541907, -0.671072, 0.009416, -0.468438, 0.235278, -0.029094, -0.094246, -0.327417, -0.094246, -0.327417, -0.389321, 0.240228, 0.105547, 0.105547, 0.105547, 0.078801, 0.078801, 0.103997, 0.103997, 0.175273, 0.07592, 0.071418, 0.071418, 0.101582, 0.101582, 0.101582, 0.071418, 0.071418, 0.101582, 0.101582, 0.101582, 0.179043]"
Fc1ccccc1Cc1nnc2n1N=C(C1=NC=CC1)CS2,"[-0.152465, 0.236376, -0.231863, -0.067314, -0.121124, -0.129139, -0.002883, -0.236845, 0.297583, -0.380717, -0.376695, 0.188946, 0.059183, -0.247127, 0.211224, 0.223388, -0.40897, 0.009297, -0.117406, -0.23123, -0.225619, 0.021137, 0.147999, 0.112467, 0.112239, 0.120211, 0.139076, 0.139076, 0.120333, 0.137887, 0.160068, 0.160068, 0.16642, 0.16642]"
CCn1c(C[NH2+]C(C)(CC)CO)nc2ccccc12,"[-0.354976, 0.025956, -0.081367, 0.302068, -0.08722, -0.253386, 0.259431, -0.431511, -0.174614, -0.325953, 0.03293, -0.583812, -0.552894, 0.148084, -0.166059, -0.117845, -0.103883, -0.184154, 0.079211, 0.11736, 0.11736, 0.11736, 0.096283, 0.096283, 0.146441, 0.146441, 0.355623, 0.355623, 0.139032, 0.139032, 0.139032, 0.102354, 0.102354, 0.115728, 0.115728, 0.115728, 0.086536, 0.086536, 0.410291, 0.123615, 0.107727, 0.109867, 0.127667]"
COc1ccc(C(O)C(C)(C(=O)[O-])c2ccccc2)cc1,"[-0.125952, -0.260595, 0.259073, -0.228185, -0.105827, -0.018007, 0.18987, -0.630015, -0.047227, -0.367084, 0.68652, -0.805851, -0.821883, 0.066093, -0.143651, -0.093864, -0.112979, -0.093864, -0.143651, -0.105827, -0.228185, 0.104494, 0.104494, 0.104494, 0.12658, 0.112099, 0.054831, 0.414331, 0.115764, 0.115764, 0.115764, 0.107613, 0.103582, 0.101407, 0.103582, 0.107613, 0.112099, 0.12658]"
CCc1ncc(C[N@H+]2C[C@@H]3CCC[C@H](C2)[C@]3(O)c2ccccn2)cn1,"[-0.307675, -0.181626, 0.435182, -0.458472, 0.122136, -0.02573, -0.095753, 0.012646, -0.087239, -0.063871, -0.153832, -0.122871, -0.152434, -0.06497, -0.089089, 0.228922, -0.573626, 0.1589, -0.16895, -0.034458, -0.156172, 0.090397, -0.35817, 0.108018, -0.454374, 0.108828, 0.108828, 0.108828, 0.101525, 0.101525, 0.130895, 0.153801, 0.153801, 0.262933, 0.120666, 0.120666, 0.094176, 0.086178, 0.086178, 0.065425, 0.065425, 0.086178, 0.086178, 0.094176, 0.120666, 0.120666, 0.430276, 0.119352, 0.121261, 0.125779, 0.08801, 0.130895]"
BrC1C2(C[NH2+]C)CC3CC1CC(C2)C3,"[-0.229678, 0.024733, 0.103082, -0.072551, -0.131529, -0.212494, -0.227941, 0.050046, -0.19489, 0.00746, -0.189132, 0.043044, -0.225343, -0.196899, 0.098651, 0.110825, 0.090874, 0.33371, 0.385345, 0.13073, 0.139683, 0.139692, 0.09735, 0.086635, 0.057877, 0.071236, 0.086438, 0.066059, 0.085751, 0.080013, 0.05779, 0.090271, 0.088228, 0.077402, 0.077533]"
O=C([O-])Cc1nnc(-c2c(F)c(F)c(F)c(F)c2F)o1,"[-0.815601, 0.763242, -0.808674, -0.395034, 0.452414, -0.371571, -0.330518, 0.385201, -0.206712, 0.201463, -0.100477, 0.073742, -0.091032, 0.128209, -0.08322, 0.073742, -0.091032, 0.201463, -0.100477, -0.221215, 0.168043, 0.168043]"
C=C1CSc2nc(=O)c3c(C)c(C)sc3n21,"[-0.43215, 0.251379, -0.220984, 0.000564, 0.338348, -0.583853, 0.597331, -0.651028, -0.206946, 0.08547, -0.345874, 0.030301, -0.35381, 0.030475, 0.121719, -0.095794, 0.174228, 0.174228, 0.15709, 0.15709, 0.123062, 0.123062, 0.123062, 0.134344, 0.134344, 0.134344]"
COC(=O)c1sccc1N1Cc2ccccc2C1=[NH2+],"[-0.126451, -0.258085, 0.616286, -0.561568, -0.254173, 0.149271, -0.136605, -0.201635, 0.18797, -0.099209, -0.084403, 0.086153, -0.140024, -0.054871, -0.097519, -0.086892, -0.090135, 0.422515, -0.557668, 0.114508, 0.114508, 0.114508, 0.19099, 0.163351, 0.135663, 0.135663, 0.136889, 0.117424, 0.119981, 0.140493, 0.401533, 0.401533]"
Cn1nc(Br)c2cc(C(=O)[O-])sc12,"[-0.259198, 0.217397, -0.424035, 0.146963, -0.064526, -0.087612, -0.106921, -0.136895, 0.705814, -0.814062, -0.810023, 0.045585, 0.024901, 0.138636, 0.138636, 0.138636, 0.146704]"
CC(C)Cc1cc2nnc3c([O-])c(N)ccc3n2n1,"[-0.365554, 0.140698, -0.36718, -0.219817, 0.23255, -0.361604, 0.243431, -0.335373, -0.213923, -0.023398, 0.282908, -0.729546, 0.127593, -0.710393, -0.167166, -0.253359, 0.095825, 0.122765, -0.431498, 0.103068, 0.103068, 0.103068, 0.03909, 0.103068, 0.103068, 0.103068, 0.099889, 0.099889, 0.173867, 0.329512, 0.329512, 0.127677, 0.115201]"
Cc1nnc2c3ccccc3nc(Nc3ccccc3O)n12,"[-0.425484, 0.389859, -0.383896, -0.379525, 0.28659, -0.059124, -0.097009, -0.090293, -0.066445, -0.163049, 0.225404, -0.50096, 0.517451, -0.444812, 0.115403, -0.197777, -0.124625, -0.1117, -0.244242, 0.237188, -0.527518, -0.184283, 0.151586, 0.151586, 0.151586, 0.119985, 0.121908, 0.119983, 0.130694, 0.341549, 0.119366, 0.108894, 0.10838, 0.141674, 0.461653]"
Clc1nc(NC2CC2)nc2c1C[NH+](Cc1ccccc1)CC2,"[-0.095876, 0.316335, -0.538065, 0.566147, -0.398586, 0.140813, -0.253186, -0.265745, -0.571993, 0.312105, -0.162091, -0.059647, -0.001922, -0.0932, 0.063475, -0.147213, -0.09073, -0.098086, -0.089455, -0.149849, -0.030895, -0.224283, 0.350841, 0.067423, 0.124134, 0.124134, 0.124134, 0.124134, 0.135024, 0.135024, 0.321132, 0.134901, 0.134901, 0.124974, 0.109255, 0.11004, 0.109255, 0.124974, 0.12439, 0.12439, 0.134443, 0.134443]"
CCCC(=[NH2+])Nc1cc(OC)c(OC)c(OC)c1,"[-0.324545, -0.063922, -0.261788, 0.536444, -0.607425, -0.368452, 0.255444, -0.337531, 0.199223, -0.215476, -0.12958, 0.002818, -0.230087, -0.143373, 0.199223, -0.215476, -0.12958, -0.337531, 0.105135, 0.105135, 0.105135, 0.078091, 0.078091, 0.132031, 0.132031, 0.400959, 0.400959, 0.378664, 0.156386, 0.103468, 0.103468, 0.103468, 0.107271, 0.107271, 0.107271, 0.103468, 0.103468, 0.103468, 0.156386]"
F[C@H]1[C@H](n2c(=O)nc(N)cc2)O[C@](CF)(CO)[C@H]1O,"[-0.173462, 0.093035, 0.228379, -0.168732, 0.662212, -0.725735, -0.708159, 0.548603, -0.64973, -0.359393, 0.11274, -0.354296, 0.171696, 0.046073, -0.200374, 0.042349, -0.598454, 0.108975, -0.589238, 0.097894, 0.072023, 0.394206, 0.394206, 0.168321, 0.13277, 0.079776, 0.079776, 0.072418, 0.072418, 0.441876, 0.068047, 0.439779]"
COC(=O)CSc1nc2ccccc2n1S(C)(=O)=O,"[-0.126757, -0.251667, 0.675483, -0.591544, -0.318858, -0.018126, 0.288853, -0.498252, 0.160686, -0.169328, -0.109385, -0.101242, -0.184916, 0.12381, -0.294643, 1.286685, -0.579976, -0.583418, -0.583418, 0.115008, 0.115008, 0.115008, 0.174437, 0.174437, 0.129515, 0.11048, 0.111499, 0.132419, 0.232734, 0.232734, 0.232734]"
O1[C@@H](n2c3nccc(N)c3nc2)[C@H](O)[C@@](O)(CO)[C@H]1CO,"[-0.369338, 0.230084, -0.147745, 0.267142, -0.555216, 0.118888, -0.326375, 0.306093, -0.616334, -0.010527, -0.492445, 0.149471, 0.112129, -0.595863, 0.207013, -0.619882, 0.022292, -0.555151, 0.07149, 0.067616, -0.605602, 0.071005, 0.089812, 0.143855, 0.368719, 0.368719, 0.119994, 0.091118, 0.42566, 0.453222, 0.078196, 0.078196, 0.436543, 0.082062, 0.062442, 0.062442, 0.410275]"
CCOC(=O)C(C#N)(Cc1cc(C)c(OC)c(C)c1)NC(C)=O,"[-0.37825, 0.126676, -0.25476, 0.562602, -0.535193, 0.131197, 0.278858, -0.438651, -0.262196, 0.093558, -0.210396, 0.075925, -0.359917, 0.116067, -0.279889, -0.124646, 0.075925, -0.359917, -0.210396, -0.465435, 0.688468, -0.500326, -0.697998, 0.125351, 0.125351, 0.125351, 0.084779, 0.084779, 0.135601, 0.135601, 0.111379, 0.120047, 0.120047, 0.120047, 0.099821, 0.099821, 0.099821, 0.120047, 0.120047, 0.120047, 0.111379, 0.364138, 0.168414, 0.168414, 0.168414]"
O=C(Nc1c(O)[nH]c2ccccc2c1=O)c1ccccc1F,"[-0.661142, 0.562737, -0.372668, -0.116909, 0.434748, -0.501506, -0.388961, 0.225392, -0.201779, -0.065998, -0.120874, -0.08502, -0.127171, 0.356242, -0.645741, -0.179802, -0.084288, -0.122168, -0.04961, -0.229194, 0.293126, -0.157745, 0.351675, 0.48388, 0.401571, 0.143803, 0.114226, 0.113915, 0.108607, 0.131977, 0.11794, 0.120045, 0.150691]"
S=C1NCCc2c(cccc2)[C@@H]1c1ccccc1,"[-0.733108, 0.360055, -0.253749, 0.008226, -0.18347, 0.053657, 0.036117, -0.141265, -0.106366, -0.101569, -0.155344, -0.120989, 0.08771, -0.13686, -0.103432, -0.108454, -0.103432, -0.13686, 0.358465, 0.098074, 0.098074, 0.098809, 0.098809, 0.103602, 0.108574, 0.10707, 0.111183, 0.121401, 0.107983, 0.106287, 0.106531, 0.106287, 0.107983]"
O=C([O-])c1ccc(CC(C(=O)[O-])c2cccc(F)c2)o1,"[-0.821645, 0.660793, -0.823754, 0.028267, -0.172899, -0.256942, 0.260304, -0.215455, -0.140136, 0.715644, -0.841063, -0.804242, 0.123382, -0.180656, -0.054713, -0.253332, 0.30982, -0.17286, -0.28699, -0.205886, 0.152706, 0.149216, 0.113315, 0.113315, 0.091581, 0.111826, 0.113204, 0.145828, 0.141372]"
CS(=O)(=O)N(Cn1nnc2ccccc12)c1ccccc1C#N,"[-0.565321, 1.273803, -0.630512, -0.630512, -0.373735, 0.057242, 0.06311, -0.150434, -0.335923, 0.12744, -0.138741, -0.09736, -0.075952, -0.160823, 0.068875, 0.160729, -0.158845, -0.048002, -0.079279, -0.089941, -0.042577, 0.346024, -0.519144, 0.223559, 0.223559, 0.223559, 0.137408, 0.137408, 0.135878, 0.116018, 0.119826, 0.124924, 0.156151, 0.127363, 0.128469, 0.145754]"
CCOC(C[NH+]1CCN(C(C)=O)CC1(C)C)OCC,"[-0.366719, 0.124798, -0.360216, 0.318716, -0.154126, -0.060943, -0.052679, -0.064106, -0.154465, 0.602971, -0.482631, -0.703272, -0.118726, 0.299223, -0.429835, -0.429835, -0.360216, 0.124798, -0.366719, 0.115777, 0.115777, 0.115777, 0.05657, 0.05657, 0.063696, 0.137654, 0.137654, 0.331174, 0.127699, 0.127699, 0.108837, 0.108837, 0.159581, 0.159581, 0.159581, 0.112778, 0.112778, 0.144248, 0.144248, 0.144248, 0.144248, 0.144248, 0.144248, 0.05657, 0.05657, 0.115777, 0.115777, 0.115777]"
Cc1ccc(-n2c(=O)cc(O)[nH]c2=O)cc1Cl,"[-0.370733, 0.105057, -0.132085, -0.167092, 0.197573, -0.287657, 0.595606, -0.654052, -0.554786, 0.562562, -0.50376, -0.472809, 0.690778, -0.660103, -0.231008, 0.102365, -0.124427, 0.124065, 0.124065, 0.124065, 0.126351, 0.137179, 0.202102, 0.489424, 0.422748, 0.154569]"
COC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O,"[-0.133184, -0.237549, 0.631393, -0.607831, -0.325325, 0.233479, -0.106264, -0.180074, 0.106458, -0.148083, -0.094176, -0.098798, -0.094176, -0.148083, -0.294889, 0.223478, -0.187441, -0.054226, -0.102543, -0.086215, -0.112105, 0.433716, -0.642931, 0.118785, 0.118785, 0.118785, 0.12018, 0.12018, 0.110372, 0.110097, 0.105304, 0.110097, 0.110372, 0.38497, 0.147231, 0.1171, 0.118965, 0.114144]"
NS(=O)(=O)N1CCCCC[C@@H]1C=Cc1ccccc1,"[-0.822891, 1.322229, -0.661928, -0.661928, -0.366886, 0.000811, -0.130216, -0.125698, -0.121668, -0.171453, 0.140246, -0.143023, -0.144592, 0.097355, -0.14973, -0.101565, -0.109004, -0.101565, -0.14973, 0.409191, 0.409191, 0.068455, 0.068455, 0.08604, 0.08604, 0.068925, 0.068925, 0.067929, 0.067929, 0.085167, 0.085167, 0.072348, 0.101886, 0.114087, 0.110822, 0.107278, 0.1053, 0.107278, 0.110822]"
Oc1ccc(C2N=C(c3ccccc3)N=C(c3ccccc3)N2)cc1,"[-0.574418, 0.336381, -0.24036, -0.10039, -0.027738, 0.288272, -0.598838, 0.423172, -0.004319, -0.122218, -0.093865, -0.093107, -0.093865, -0.122218, -0.653625, 0.435471, -0.017932, -0.11594, -0.094411, -0.086181, -0.094411, -0.11594, -0.393727, -0.10039, -0.24036, 0.468206, 0.137209, 0.112192, 0.05779, 0.108734, 0.110812, 0.108932, 0.110812, 0.108734, 0.116339, 0.114064, 0.108932, 0.114064, 0.116339, 0.35839, 0.112192, 0.137209]"
CC(C)(C)OC(=O)NC(C(=O)[O-])C1CC1(F)F,"[-0.430758, 0.456735, -0.430758, -0.430758, -0.394112, 0.754308, -0.663174, -0.478628, 0.050303, 0.679047, -0.792803, -0.800929, -0.180808, -0.386949, 0.527686, -0.230148, -0.230148, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.123977, 0.324757, 0.085964, 0.135074, 0.160153, 0.160153]"
COc1c2c(nn3c(CC(O)C[NH3+])nnc13)CCC2,"[-0.136159, -0.170529, 0.177842, -0.09157, 0.24199, -0.346866, 0.106928, 0.26945, -0.292633, 0.252713, -0.624147, -0.012271, -0.444454, -0.330296, -0.405295, 0.15175, -0.193429, -0.10289, -0.144386, 0.119251, 0.119251, 0.119251, 0.132229, 0.132229, 0.050777, 0.446052, 0.098917, 0.098917, 0.400199, 0.400199, 0.400199, 0.111095, 0.111095, 0.081633, 0.081633, 0.095661, 0.095661]"
Nc1cc(S(=O)(=O)[O-])c2cccc(O)c2c1N,"[-0.720862, 0.150778, -0.178123, -0.209204, 1.316038, -0.79284, -0.79284, -0.799065, 0.085156, -0.209739, -0.064446, -0.287579, 0.305481, -0.515849, -0.144085, 0.193917, -0.668047, 0.34271, 0.34271, 0.137051, 0.100034, 0.1092, 0.140592, 0.472204, 0.343404, 0.343404]"
N#Cc1c(Cl)nc2c(c1C#N)CCc1ccccc1-2,"[-0.44281, 0.303189, -0.074448, 0.280317, -0.07355, -0.37472, 0.231046, 0.037149, 0.033335, 0.304543, -0.421037, -0.159657, -0.163346, 0.093087, -0.158371, -0.06305, -0.104945, -0.099045, -0.035847, 0.111094, 0.111094, 0.103814, 0.103814, 0.12036, 0.114136, 0.115432, 0.108414]"
N#Cc1cnc2ccc(N3CCCCC3)cc2c1N,"[-0.572051, 0.352405, -0.187642, 0.109197, -0.511547, 0.200721, -0.149313, -0.16463, 0.182305, -0.174182, -0.028716, -0.146828, -0.110535, -0.146828, -0.028716, -0.246351, -0.058551, 0.309516, -0.599918, 0.101217, 0.12058, 0.127336, 0.07045, 0.07045, 0.077214, 0.077214, 0.068491, 0.068491, 0.077214, 0.077214, 0.07045, 0.07045, 0.129412, 0.382738, 0.382738]"
[N@H+]12[C@H](c3c(n(C)cc3)[C@H](c3ccccc3)C1)CCC2,"[-0.029578, 0.137169, -0.103004, 0.023323, 0.069034, -0.224092, -0.12602, -0.279252, -0.076546, 0.075356, -0.154048, -0.090457, -0.107608, -0.089117, -0.147609, -0.057486, -0.170618, -0.135744, -0.037369, 0.351035, 0.088433, 0.119584, 0.126866, 0.101646, 0.132728, 0.137667, 0.086484, 0.113798, 0.107577, 0.107697, 0.108327, 0.112543, 0.119857, 0.113448, 0.097745, 0.088823, 0.085405, 0.095469, 0.117387, 0.111144]"
CC(C)(C)n1ncc2c1NC(=O)CC21C(=O)Nc2cccc(Cl)c21,"[-0.41626, 0.349122, -0.41626, -0.41626, 0.034372, -0.390744, -0.033169, -0.178472, 0.228849, -0.426201, 0.631164, -0.65769, -0.314527, 0.046072, 0.565598, -0.627622, -0.407278, 0.212833, -0.207767, -0.056821, -0.19507, 0.12784, -0.088131, -0.125315, 0.12835, 0.12835, 0.12835, 0.12835, 0.12835, 0.12835, 0.12835, 0.12835, 0.12835, 0.144664, 0.349208, 0.157375, 0.157375, 0.406554, 0.139665, 0.120335, 0.131413]"
CCn1nc(C)c(Br)c1-c1nc(-c2ccccc2)no1,"[-0.348165, 0.000651, 0.179715, -0.354329, 0.201192, -0.382023, -0.076311, -0.041008, -0.044856, 0.373092, -0.478069, 0.317839, 0.012724, -0.107555, -0.093801, -0.081676, -0.093801, -0.107555, -0.318065, -0.082516, 0.117916, 0.117916, 0.117916, 0.096091, 0.096091, 0.136276, 0.136276, 0.136276, 0.111735, 0.116168, 0.113957, 0.116168, 0.111735]"
Cc1c(C(C(=O)[O-])C2CCCC2)c2ccccc2n1C,"[-0.382671, 0.136169, -0.130443, -0.149211, 0.718335, -0.869516, -0.801518, 0.038815, -0.156784, -0.114962, -0.114962, -0.156784, -0.051928, -0.139901, -0.154592, -0.126375, -0.199049, 0.093462, -0.027623, -0.213442, 0.130722, 0.130722, 0.130722, 0.084961, 0.045169, 0.065745, 0.065745, 0.057799, 0.057799, 0.057799, 0.057799, 0.065745, 0.065745, 0.103756, 0.106972, 0.106075, 0.120675, 0.116344, 0.116344, 0.116344]"
COC1(C(=O)NC(C)C2COc3ccccc32)CCC1,"[-0.120446, -0.323888, 0.187126, 0.514512, -0.662495, -0.427792, 0.198348, -0.394235, -0.089515, 0.039167, -0.300728, 0.226278, -0.232952, -0.082011, -0.146214, -0.120833, -0.03945, -0.227971, -0.124782, -0.227971, 0.098472, 0.098472, 0.098472, 0.314738, 0.064613, 0.123222, 0.123222, 0.123222, 0.08791, 0.084335, 0.084335, 0.136416, 0.108495, 0.105349, 0.115579, 0.105161, 0.105161, 0.08418, 0.08418, 0.105161, 0.105161]"
COCCCN1CC(O)c2ccsc2S1(=O)=O,"[-0.134554, -0.318207, 0.073887, -0.180513, -0.018346, -0.290445, -0.096647, 0.201587, -0.614205, 0.047256, -0.160281, -0.147219, 0.17661, -0.283404, 1.162715, -0.631306, -0.631306, 0.093706, 0.093706, 0.093706, 0.060941, 0.060941, 0.095494, 0.095494, 0.081264, 0.081264, 0.111035, 0.111035, 0.064894, 0.440019, 0.17089, 0.18999]"
NC(=[NH2+])C1(c2ccc(Br)cc2F)CCCC1,"[-0.629856, 0.522649, -0.617409, 0.019011, -0.070991, -0.085394, -0.160847, 0.139974, -0.12829, -0.272537, 0.264382, -0.147451, -0.174464, -0.116625, -0.113078, -0.176441, 0.406421, 0.406421, 0.404159, 0.404159, 0.132694, 0.134452, 0.174566, 0.096269, 0.096269, 0.074856, 0.074856, 0.074856, 0.074856, 0.096269, 0.096269]"
CC1CN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC(C)O1,"[-0.399589, 0.231725, -0.094331, -0.130968, 0.452013, -0.651879, 0.177193, -0.570135, 0.012683, -0.130136, -0.095479, -0.100249, -0.095479, -0.130136, 0.012683, -0.130136, -0.095479, -0.100249, -0.095479, -0.130136, -0.094331, 0.231725, -0.399589, -0.392704, 0.122677, 0.122677, 0.122677, 0.039209, 0.096182, 0.096182, 0.430452, 0.110059, 0.10911, 0.106065, 0.10911, 0.110059, 0.110059, 0.10911, 0.106065, 0.10911, 0.110059, 0.096182, 0.096182, 0.039209, 0.122677, 0.122677, 0.122677]"
[O-]C(=O)C1(C)C2C(C)(C(C/C=C(/C=O)C(C)C)C(=O)CC2)CCC1,"[-0.824581, 0.681009, -0.831712, 0.036724, -0.361142, -0.067493, 0.152721, -0.388639, -0.141534, -0.158256, -0.056103, -0.068042, 0.341758, -0.509685, 0.112173, -0.358342, -0.366466, 0.51324, -0.55481, -0.268496, -0.136212, -0.182606, -0.111984, -0.16183, 0.106894, 0.105015, 0.10507, 0.059712, 0.114346, 0.112223, 0.112856, 0.093096, 0.100827, 0.098653, 0.094943, 0.044069, 0.050974, 0.103799, 0.107227, 0.103614, 0.102312, 0.112443, 0.108339, 0.132833, 0.114761, 0.086072, 0.080947, 0.081874, 0.080933, 0.068993, 0.075556, 0.072625, 0.079302]"
CCOC1CCC[NH+](CC2(CC)CC[NH2+]CC2)C1,"[-0.368131, 0.120261, -0.354216, 0.171962, -0.20462, -0.140386, -0.054539, 0.01318, -0.114796, 0.132141, -0.14955, -0.330938, -0.224172, 0.005418, -0.18242, 0.005418, -0.224172, -0.117535, 0.115081, 0.115081, 0.115081, 0.052132, 0.052132, 0.058705, 0.094973, 0.094973, 0.098436, 0.098436, 0.123382, 0.123382, 0.341501, 0.119748, 0.119748, 0.083614, 0.083614, 0.111389, 0.111389, 0.111389, 0.106702, 0.106702, 0.105542, 0.105542, 0.354737, 0.354737, 0.105542, 0.105542, 0.106702, 0.106702, 0.117228, 0.117228]"
CC(C)Cc1c(C#N)c(N)nc(SCC#N)c1C#N,"[-0.366299, 0.139595, -0.366299, -0.225673, 0.172149, -0.209233, 0.344271, -0.519015, 0.473092, -0.612039, -0.438641, 0.226844, -0.021518, -0.219025, 0.392211, -0.509045, -0.165202, 0.333181, -0.521923, 0.107671, 0.107671, 0.107671, 0.04441, 0.107671, 0.107671, 0.107671, 0.110284, 0.110284, 0.393232, 0.393232, 0.197554, 0.197554]"
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]"
Cc1cc2c(CO)c3c(C)cc(=O)oc3c(C)c2o1,"[-0.412173, 0.304232, -0.326847, -0.038308, 0.031167, 0.09302, -0.570069, -0.152598, 0.259011, -0.3927, -0.385575, 0.640247, -0.683638, -0.24652, 0.198182, -0.040205, -0.341523, 0.165942, -0.217996, 0.143061, 0.143061, 0.143061, 0.153989, 0.064632, 0.064632, 0.431056, 0.141515, 0.141515, 0.141515, 0.169156, 0.126386, 0.126386, 0.126386]"
Cn1cccc1C(=O)N1CCC2(CC1)CC([NH+](C)C)C2,"[-0.232874, 0.095632, -0.09998, -0.228333, -0.214163, -0.048087, 0.47083, -0.695048, -0.131174, -0.011497, -0.202324, 0.173609, -0.210892, -0.019551, -0.272067, 0.136217, 0.044925, -0.242354, -0.243587, -0.26793, 0.119739, 0.119739, 0.119739, 0.136439, 0.135664, 0.137209, 0.079495, 0.079495, 0.095311, 0.095311, 0.095311, 0.095311, 0.079495, 0.079495, 0.110917, 0.110917, 0.084701, 0.344295, 0.143039, 0.143039, 0.143039, 0.143039, 0.143039, 0.143039, 0.110917, 0.110917]"
S(=O)(=O)(c1ccc(C#CC(=O)c2cc(O)c(OC)cc2)cc1)C,"[1.207666, -0.690013, -0.690013, -0.120468, -0.072278, -0.111941, 0.135788, -0.01309, -0.189018, 0.494196, -0.564514, -0.055675, -0.231165, 0.229856, -0.545702, 0.180267, -0.204155, -0.136233, -0.220916, -0.088307, -0.111941, -0.072278, -0.558051, 0.139187, 0.144531, 0.146921, 0.471241, 0.114056, 0.114056, 0.114056, 0.143195, 0.115328, 0.144531, 0.139187, 0.213899, 0.213899, 0.213899]"
Clc1c(Cl)cc2c(c1)CC(N(C=O)CC[NH+]1CCCC1)CC2,"[-0.119514, 0.085557, 0.085989, -0.11853, -0.201419, 0.071411, 0.081874, -0.19913, -0.227899, 0.114485, -0.125884, 0.379222, -0.639788, -0.066567, -0.070753, -0.001668, -0.024575, -0.137387, -0.138802, -0.037073, -0.189675, -0.155026, 0.139288, 0.141249, 0.104639, 0.101643, 0.089068, 0.091425, 0.087543, 0.126909, 0.118182, 0.111273, 0.341526, 0.108888, 0.111538, 0.085577, 0.088336, 0.09647, 0.085509, 0.119701, 0.112434, 0.089855, 0.094283, 0.092297, 0.097521]"
O=c1c(-c2nc(C3CC3)no2)c(O)[nH]c2ccccc12,"[-0.640386, 0.436918, -0.377093, 0.45933, -0.575514, 0.3685, -0.086434, -0.210855, -0.210855, -0.36853, -0.101541, 0.536478, -0.504886, -0.385324, 0.228132, -0.198442, -0.055728, -0.115725, -0.07928, -0.127881, 0.121583, 0.121747, 0.121747, 0.121747, 0.121747, 0.492744, 0.407446, 0.149984, 0.119206, 0.118577, 0.112587]"
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]"
Cc1cc(C)c(C2C(=O)OC3(CCCC3)C2=O)c(C)c1,"[-0.373198, 0.176642, -0.239561, 0.122582, -0.375578, -0.049899, -0.283192, 0.638794, -0.592823, -0.33846, 0.204565, -0.20013, -0.111502, -0.111502, -0.20013, 0.419944, -0.461944, 0.122582, -0.375578, -0.239561, 0.119257, 0.119257, 0.119257, 0.115626, 0.125306, 0.125306, 0.125306, 0.201693, 0.106093, 0.106093, 0.075257, 0.075257, 0.075257, 0.075257, 0.106093, 0.106093, 0.125306, 0.125306, 0.125306, 0.115626]"
CS(=O)(=O)c1nn(-c2ccccc2)c(N)c1C#N,"[-0.557577, 1.213801, -0.661955, -0.661955, -0.027661, -0.302086, 0.058537, 0.145763, -0.172816, -0.075701, -0.10165, -0.075701, -0.172816, 0.360579, -0.631345, -0.207481, 0.369668, -0.557028, 0.219204, 0.219204, 0.219204, 0.137948, 0.118802, 0.114566, 0.118802, 0.137948, 0.385873, 0.385873]"
COC(=O)c1c(Br)ccc(OC)c1C,"[-0.128325, -0.244536, 0.614429, -0.591927, -0.160853, 0.065141, -0.121405, -0.118185, -0.210433, 0.202826, -0.211703, -0.134481, 0.060704, -0.361109, 0.117914, 0.117914, 0.117914, 0.138252, 0.141688, 0.108244, 0.108244, 0.108244, 0.127147, 0.127147, 0.127147]"
CCc1cc(C(=O)[O-])c(NC(=O)C[NH+]2C(C)CCCC2C)s1,"[-0.322339, -0.104447, 0.04516, -0.189798, -0.187913, 0.699476, -0.80802, -0.775705, 0.15491, -0.359263, 0.581781, -0.6126, -0.194523, -0.070269, 0.168561, -0.402068, -0.189044, -0.124731, -0.189044, 0.168561, -0.402068, 0.000242, 0.103911, 0.103911, 0.103911, 0.094427, 0.094427, 0.135666, 0.32529, 0.141962, 0.141962, 0.308572, 0.088448, 0.134402, 0.134402, 0.134402, 0.102535, 0.102535, 0.082827, 0.082827, 0.102535, 0.102535, 0.088448, 0.134402, 0.134402, 0.134402]"
[O-][N+](=O)c1ccc(/C(O)=C(\C#N)c2nnc3n2CCCCC3)cc1,"[-0.417469, 0.598137, -0.416248, 0.054878, -0.097875, -0.100708, 0.031072, 0.343189, -0.434583, -0.243809, 0.336265, -0.522472, 0.256193, -0.36185, -0.411224, 0.310646, -0.08394, -0.015033, -0.146495, -0.137772, -0.114945, -0.206718, -0.100708, -0.097875, 0.147436, 0.149878, 0.44716, 0.098592, 0.098592, 0.091428, 0.091428, 0.077202, 0.077202, 0.081803, 0.081803, 0.119752, 0.119752, 0.149878, 0.147436]"
Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12,"[-0.416465, 0.284986, -0.287433, 0.327667, -0.34735, -0.305848, 0.269071, 0.02454, -0.105039, -0.096899, 0.045208, 0.321596, -0.503818, -0.096899, -0.105039, -0.116101, 0.364277, -0.338879, -0.081029, -0.132168, 0.029565, 0.158299, 0.158299, 0.158299, 0.209708, 0.139514, 0.151211, 0.151211, 0.139514]"
CCC(CC)n1ncc2c1NC(=O)CC2c1ccnn1-c1ccccc1,"[-0.323519, -0.129874, 0.111259, -0.129874, -0.323519, 0.063354, -0.421039, -0.042724, -0.147375, 0.212654, -0.414481, 0.641737, -0.673835, -0.304142, 0.011117, 0.123335, -0.298026, 0.02094, -0.433874, 0.099277, 0.134086, -0.168452, -0.076373, -0.101125, -0.076373, -0.168452, 0.103295, 0.103295, 0.103295, 0.079097, 0.079097, 0.086441, 0.079097, 0.079097, 0.103295, 0.103295, 0.103295, 0.130285, 0.371685, 0.145968, 0.145968, 0.083429, 0.166089, 0.131667, 0.135866, 0.115848, 0.114181, 0.115848, 0.135866]"
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]"
On1c2c(-c3nc(N)ncc3)nccc2c2c1cccc2,"[-0.457662, 0.029056, 0.015631, 0.11505, 0.267878, -0.53278, 0.620302, -0.69183, -0.551633, 0.186411, -0.279201, -0.397253, 0.091689, -0.161383, 0.04267, -0.025296, 0.101919, -0.168504, -0.075411, -0.117345, -0.108786, 0.372875, 0.384818, 0.380327, 0.104266, 0.132474, 0.09395, 0.144371, 0.129383, 0.116159, 0.112598, 0.125259]"
O=C1N([C@@H]2[C@@H](c3ccccc3)C2)C(=O)[C@@H]2N1CCN(C(=O)C)C2,"[-0.614643, 0.609235, -0.249521, 0.093667, -0.093112, 0.093347, -0.157165, -0.098091, -0.1106, -0.098695, -0.154652, -0.283596, 0.525198, -0.536994, -0.035479, -0.251509, -0.023802, -0.042918, -0.163608, 0.605936, -0.710364, -0.483577, -0.048786, 0.101925, 0.108207, 0.113416, 0.106614, 0.103493, 0.105799, 0.113792, 0.131928, 0.133451, 0.137161, 0.100318, 0.091312, 0.111759, 0.091605, 0.159457, 0.153204, 0.164361, 0.103129, 0.098798]"
O=C(NN[C@H](CC(=O)[C@H]1C(C)(C)CC=C[C@H]1C)C)N,"[-0.756633, 0.733791, -0.381203, -0.357144, 0.200148, -0.334909, 0.514914, -0.508559, -0.185457, 0.22351, -0.388456, -0.388456, -0.175658, -0.112574, -0.166511, 0.088784, -0.369988, -0.397313, -0.784492, 0.363914, 0.257947, 0.05307, 0.126604, 0.126604, 0.088686, 0.105724, 0.105724, 0.105724, 0.105724, 0.105724, 0.105724, 0.088325, 0.088325, 0.094216, 0.099715, 0.05829, 0.11232, 0.11232, 0.11232, 0.114858, 0.114858, 0.114858, 0.392317, 0.392317]"
Clc1cc(Nc2n[nH]c3ncnc(N)c23)ccc1,"[-0.153384, 0.17558, -0.286501, 0.267311, -0.368059, 0.334136, -0.414888, -0.187241, 0.365342, -0.567009, 0.304554, -0.589496, 0.512777, -0.657338, -0.321457, -0.215745, -0.052083, -0.211386, 0.160587, 0.332298, 0.379102, 0.087855, 0.376007, 0.376007, 0.10209, 0.11953, 0.131412]"
CC1(C)CCCCC1=CC(=O)N1CC[C@H](C(N)=O)c2ccccc21,"[-0.380885, 0.187139, -0.380885, -0.174908, -0.12197, -0.118019, -0.179641, 0.12813, -0.36319, 0.565741, -0.667464, -0.165141, -0.008883, -0.16132, -0.148509, 0.645244, -0.692094, -0.724603, 0.016343, -0.146238, -0.104649, -0.092777, -0.168052, 0.134294, 0.110563, 0.110563, 0.110563, 0.110563, 0.110563, 0.110563, 0.077052, 0.077052, 0.06998, 0.06998, 0.069982, 0.069982, 0.090703, 0.090703, 0.135967, 0.08165, 0.08165, 0.098217, 0.098217, 0.115877, 0.392574, 0.392574, 0.111818, 0.110591, 0.111435, 0.112954]"
O=C(C1OC(CCN2CCOCC2)CCC1O)N1CCCC1,"[-0.688267, 0.47762, -0.00883, -0.338285, 0.205741, -0.223114, -0.027794, -0.252247, -0.075294, 0.048911, -0.368441, 0.055256, -0.074854, -0.203175, -0.200124, 0.212096, -0.60965, -0.151177, -0.004266, -0.137149, -0.133065, -0.015474, 0.084409, 0.046948, 0.089597, 0.089597, 0.066937, 0.066937, 0.079393, 0.079393, 0.066371, 0.066371, 0.066371, 0.066371, 0.079393, 0.079393, 0.09804, 0.09804, 0.095077, 0.095077, 0.061198, 0.402259, 0.074272, 0.074272, 0.08433, 0.08433, 0.08433, 0.08433, 0.074272, 0.074272]"
Cc1occc1COC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21,"[-0.412963, 0.250928, -0.19116, 0.006377, -0.249195, -0.109205, 0.064436, -0.293261, 0.575025, -0.554748, 0.091799, -0.375049, -0.338179, 0.419933, -0.664141, 1.22545, -0.644199, -0.644199, -0.134058, -0.066629, -0.072555, -0.066957, -0.090857, -0.024801, 0.138162, 0.138162, 0.138162, 0.12667, 0.154997, 0.095169, 0.095169, 0.109319, 0.13228, 0.13228, 0.13228, 0.346368, 0.147568, 0.130384, 0.127964, 0.153273]"
O=S(=O)(Nc1cnoc1)c1ccccc1Br,"[-0.616703, 1.209332, -0.625945, -0.505832, 0.149851, -0.041269, -0.286766, -0.032657, -0.095215, -0.160689, -0.075201, -0.083726, -0.041413, -0.131707, 0.115465, -0.093979, 0.409103, 0.189608, 0.176245, 0.130542, 0.130814, 0.13159, 0.148551]"
O=C(CC1=c2ccccc2=NC1)N1CCC2=Nc3ccc(F)cc3C2C1,"[-0.659654, 0.543799, -0.317803, 0.131006, -0.060967, -0.105094, -0.109231, -0.047277, -0.18688, 0.263581, -0.574869, -0.064002, -0.153111, -0.024102, -0.233347, 0.318308, -0.515087, 0.155098, -0.139555, -0.229904, 0.290585, -0.17013, -0.261577, 0.040623, -0.113845, -0.025153, 0.150793, 0.150793, 0.119315, 0.114943, 0.118693, 0.123472, 0.133449, 0.133449, 0.093992, 0.093992, 0.133058, 0.133058, 0.132622, 0.146446, 0.157093, 0.139147, 0.087138, 0.087138]"
O=c1[nH]c(N)nc2n([C@@H]3C(CO)(CO)C3)cnc12,"[-0.699264, 0.551446, -0.458678, 0.620536, -0.691264, -0.60469, 0.29553, -0.054413, 0.037142, 0.036215, 0.084464, -0.613444, 0.099534, -0.605849, -0.304917, 0.135923, -0.494498, -0.11377, 0.402622, 0.396728, 0.38702, 0.09101, 0.047858, 0.060696, 0.438078, 0.049147, 0.051512, 0.435479, 0.136591, 0.135131, 0.148124]"
O=C1O[C@@H]2[C@@H]3[C@H](C(=C)[C@@H](O)C[C@H]2[C@@H]1C)CC(=O)[C@H]3C,"[-0.62529, 0.63526, -0.314894, 0.152725, -0.089888, -0.026423, 0.055608, -0.381382, 0.232899, -0.644077, -0.232322, -0.060166, -0.087439, -0.336704, -0.312924, 0.545179, -0.584152, -0.084223, -0.335971, 0.070706, 0.077, 0.085129, 0.144967, 0.137226, 0.043522, 0.43439, 0.096487, 0.107151, 0.081886, 0.12943, 0.11591, 0.122576, 0.111709, 0.139815, 0.141488, 0.102426, 0.123301, 0.112383, 0.116682]"
CCS(=O)(=O)c1cccnc1Br,"[-0.302025, -0.282932, 1.157549, -0.674534, -0.674534, -0.18213, -0.018324, -0.126295, 0.14304, -0.375238, 0.264618, -0.098356, 0.121187, 0.121187, 0.121187, 0.192329, 0.192329, 0.155035, 0.149025, 0.116882]"
CC(C)(C)c1cnc(S(N)(=O)=O)c(OC2CC2)c1,"[-0.386563, 0.230255, -0.386866, -0.38561, 0.072017, 0.045783, -0.346691, -0.097667, 1.277709, -0.845084, -0.663268, -0.685407, 0.264268, -0.234787, 0.162072, -0.269059, -0.260626, -0.217945, 0.115432, 0.115432, 0.115432, 0.115432, 0.115432, 0.115432, 0.115432, 0.115432, 0.115432, 0.109203, 0.41516, 0.41516, 0.087573, 0.131116, 0.131116, 0.131116, 0.131116, 0.137024]"
CCC(CNC(=O)NC(C)CO)Cc1cccc(Br)c1,"[-0.322834, -0.107286, 0.007605, 0.017621, -0.466708, 0.695458, -0.745527, -0.5306, 0.17985, -0.392353, 0.081701, -0.64566, -0.206835, 0.132379, -0.157865, -0.067136, -0.162987, 0.12214, -0.1577, -0.209612, 0.099456, 0.099456, 0.099456, 0.069391, 0.069391, 0.063814, 0.059592, 0.059592, 0.342059, 0.342817, 0.058132, 0.113477, 0.113477, 0.113477, 0.057236, 0.057236, 0.44606, 0.093468, 0.093468, 0.115286, 0.112119, 0.128429, 0.129462]"
O=S1(=O)NC(CSc2nccs2)=Nc2ccccc21,"[-0.628563, 1.261901, -0.628563, -0.520351, 0.482387, -0.250079, -0.01228, 0.124024, -0.401909, 0.034546, -0.229979, 0.088827, -0.56313, 0.26463, -0.15875, -0.043265, -0.099026, -0.064263, -0.215772, 0.416219, 0.152687, 0.152687, 0.133719, 0.185499, 0.132087, 0.120399, 0.130289, 0.136031]"
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)cc2O)[nH]1,"[-0.429371, 0.42973, -0.453304, -0.46071, 0.502109, -0.43136, 0.579874, -0.639851, -0.103238, -0.34317, 0.200539, 0.119145, -0.133729, -0.214034, 0.294607, -0.167146, -0.214034, -0.133729, -0.247203, 0.241147, -0.47543, -0.385965, 0.152161, 0.152161, 0.152161, 0.337765, 0.13583, 0.158192, 0.158192, 0.13583, 0.201942, 0.478301, 0.402594]"
COC(=O)C(C)(C)Sc1nc2c(cc1C#N)CCCC2,"[-0.132796, -0.217067, 0.588059, -0.588438, 0.123055, -0.384632, -0.384632, -0.159748, 0.194232, -0.375779, 0.251527, 0.032166, -0.093451, -0.040765, 0.325858, -0.507478, -0.159721, -0.126786, -0.11873, -0.199009, 0.117007, 0.117007, 0.117007, 0.127169, 0.127169, 0.127169, 0.127169, 0.127169, 0.127169, 0.1535, 0.093532, 0.093532, 0.077165, 0.077165, 0.077186, 0.077186, 0.105419, 0.105419]"
[O-][N+](=O)c1cc(C(=O)NC(C)C)c([NH+]=C2N(C)CC[N@H+](C)C2)cc1,"[-0.420057, 0.59819, -0.423932, 0.042235, -0.108718, -0.116226, 0.537653, -0.60847, -0.410689, 0.273591, -0.397402, -0.390781, 0.244795, -0.359476, 0.375397, 0.031018, -0.256048, -0.082257, -0.08878, 0.070599, -0.256597, -0.181599, -0.174519, -0.073466, 0.163663, 0.342121, 0.045236, 0.120684, 0.119261, 0.110405, 0.11454, 0.122281, 0.122759, 0.335506, 0.146371, 0.146911, 0.15232, 0.14925, 0.141046, 0.153786, 0.151868, 0.34241, 0.162318, 0.151319, 0.151421, 0.198649, 0.197715, 0.17657, 0.157127]"
COc1cc(C(=O)[O-])cc(-c2c(C)nn(C)c2C)c1O,"[-0.12596, -0.220044, 0.126613, -0.228817, -0.076358, 0.693693, -0.83184, -0.831101, -0.161371, 0.000925, -0.168368, 0.214445, -0.377076, -0.537652, 0.174335, -0.243399, 0.144434, -0.38449, 0.178469, -0.495385, 0.106257, 0.106257, 0.106257, 0.12234, 0.105856, 0.128802, 0.128802, 0.128802, 0.125261, 0.125261, 0.125261, 0.133259, 0.133259, 0.133259, 0.440012]"
Nc1c(Br)noc1-c1cccc(Cl)c1,"[-0.653611, 0.125034, 0.096165, -0.015206, -0.31886, -0.04145, 0.058663, 0.062069, -0.135212, -0.060747, -0.165461, 0.162762, -0.144544, -0.199761, 0.357274, 0.357274, 0.120369, 0.118459, 0.135295, 0.141489]"
CCc1c(C(=O)[O-])sc2nnc(C(C)(C)C)n12,"[-0.31641, -0.136109, 0.162817, -0.2238, 0.736748, -0.778217, -0.798878, 0.095732, 0.217421, -0.41448, -0.348943, 0.239975, 0.214128, -0.384339, -0.384339, -0.384339, -0.086484, 0.107743, 0.107743, 0.107743, 0.103975, 0.103975, 0.117593, 0.117593, 0.117593, 0.117593, 0.117593, 0.117593, 0.117593, 0.117593, 0.117593]"
ClCCc1c(=O)n2c3c([nH]c2c(C#N)c1C)cccc3,"[-0.234255, -0.020373, -0.14868, -0.166723, 0.493428, -0.598577, -0.140941, 0.098837, 0.161233, -0.335708, 0.322385, -0.22911, 0.353103, -0.557307, 0.179037, -0.379395, -0.181686, -0.088823, -0.106015, -0.156545, 0.109244, 0.109244, 0.096628, 0.096628, 0.389229, 0.140659, 0.140659, 0.140659, 0.149465, 0.116948, 0.11584, 0.130913]"
CN1C(=O)N(C)C(O)(c2ccccc2)C1(O)c1ccccc1,"[-0.18892, -0.265451, 0.610625, -0.691896, -0.265451, -0.18892, 0.319825, -0.602409, -0.027682, -0.11518, -0.092004, -0.102055, -0.092004, -0.11518, 0.319825, -0.602409, -0.027682, -0.11518, -0.092004, -0.102055, -0.092004, -0.11518, 0.111959, 0.111959, 0.111959, 0.111959, 0.111959, 0.111959, 0.443837, 0.109798, 0.10784, 0.106704, 0.10784, 0.109798, 0.443837, 0.109798, 0.10784, 0.106704, 0.10784, 0.109798]"
Cn1c(=O)c2c(N3CCc4ccccc4C3)ccnc2n(C)c1=O,"[-0.201144, -0.176715, 0.527281, -0.590744, -0.287667, 0.259273, -0.175614, -0.025599, -0.194417, 0.065813, -0.157513, -0.103614, -0.110111, -0.149138, 0.020962, -0.072554, -0.270787, 0.156628, -0.466773, 0.351858, -0.137158, -0.206375, 0.598816, -0.648162, 0.124137, 0.124137, 0.124137, 0.088049, 0.088049, 0.099624, 0.099624, 0.113179, 0.104346, 0.105858, 0.114359, 0.100133, 0.100133, 0.137778, 0.104994, 0.121639, 0.121639, 0.121639]"
COCN(c1ccccc1C(F)(F)F)S(C)(=O)=O,"[-0.129851, -0.275153, 0.169775, -0.388182, 0.192949, -0.164793, -0.057951, -0.086592, -0.078469, -0.200746, 0.783191, -0.258643, -0.258643, -0.258643, 1.263457, -0.565303, -0.631683, -0.631683, 0.097831, 0.097831, 0.097831, 0.061317, 0.061317, 0.139195, 0.121077, 0.122567, 0.125924, 0.217358, 0.217358, 0.217358]"
Cc1ccccc1-c1nnn(CC(=O)C(C)(C)C)n1,"[-0.376516, 0.141841, -0.163317, -0.080459, -0.108478, -0.112982, -0.051867, 0.292243, -0.332065, -0.150569, 0.301822, -0.236239, 0.46911, -0.498951, 0.158367, -0.380787, -0.380787, -0.380787, -0.374598, 0.124163, 0.124163, 0.124163, 0.116694, 0.110895, 0.113785, 0.116537, 0.179908, 0.179908, 0.119422, 0.119422, 0.119422, 0.119422, 0.119422, 0.119422, 0.119422, 0.119422, 0.119422]"
C[NH+]1CC(n2cnc(-c3ccccc3)c2-c2ccccn2)CC1C(=O)[O-],"[-0.257241, 0.071029, -0.110805, 0.12138, -0.032256, 0.105524, -0.538407, 0.100278, 0.045916, -0.132616, -0.095001, -0.106755, -0.095001, -0.132616, -0.025107, 0.205569, -0.164505, -0.025787, -0.146562, 0.102689, -0.410277, -0.233564, -0.018206, 0.681982, -0.782373, -0.800413, 0.145068, 0.145068, 0.145068, 0.340186, 0.138513, 0.138513, 0.098506, 0.137047, 0.107132, 0.108862, 0.106448, 0.108862, 0.107132, 0.131123, 0.125087, 0.128864, 0.096433, 0.111366, 0.111366, 0.14248]"
Cc1noc(C)c1COc1cccn2c(C[NH3+])cnc12,"[-0.387758, 0.2623, -0.385619, -0.09014, 0.284611, -0.412908, -0.190666, 0.065273, -0.248228, 0.172246, -0.233998, -0.117984, -0.054583, 0.035087, 0.019032, -0.012229, -0.446085, -0.028545, -0.55856, 0.197838, 0.146036, 0.146036, 0.146036, 0.153202, 0.153202, 0.153202, 0.096241, 0.096241, 0.152406, 0.138292, 0.14406, 0.134131, 0.134131, 0.397485, 0.397485, 0.397485, 0.145247]"
CC(=O)Nc1c(C)c(O)c(NC(C)=O)c(C)c1O,"[-0.487446, 0.672209, -0.742129, -0.405407, 0.061211, -0.03968, -0.360198, 0.163777, -0.515087, 0.060518, -0.406296, 0.670497, -0.482185, -0.741274, -0.037509, -0.360696, 0.163149, -0.523835, 0.163399, 0.168765, 0.146167, 0.354597, 0.125039, 0.132139, 0.128031, 0.434933, 0.354429, 0.162118, 0.14537, 0.167087, 0.131203, 0.127898, 0.124608, 0.444598]"
Cc1cc(CC(=O)CNC(=O)OC(C)(C)C)on1,"[-0.388881, 0.310369, -0.369007, 0.288032, -0.357209, 0.541858, -0.50876, -0.112469, -0.454229, 0.755439, -0.72227, -0.353117, 0.455754, -0.432543, -0.432543, -0.432543, -0.090764, -0.390582, 0.141945, 0.141945, 0.141945, 0.192686, 0.177791, 0.177791, 0.126236, 0.126236, 0.339342, 0.125283, 0.125283, 0.125283, 0.125283, 0.125283, 0.125283, 0.125283, 0.125283, 0.125283]"
CCc1cnn2c(=O)c(C3CCCCC3)c(O)[nH]c12,"[-0.325454, -0.079942, -0.102278, -0.010335, -0.440157, -0.001746, 0.491959, -0.656884, -0.328135, 0.060909, -0.163572, -0.124559, -0.120632, -0.124559, -0.163572, 0.487143, -0.469989, -0.384667, 0.232425, 0.102268, 0.102268, 0.102268, 0.084815, 0.084815, 0.145001, 0.056505, 0.071591, 0.071591, 0.065103, 0.065103, 0.063688, 0.063688, 0.065103, 0.065103, 0.071591, 0.071591, 0.480946, 0.391008]"
O=C1N2[C@@H]3[C@@H](CC4=Nc5c(cccc5)[C@H]4[C@@H]3CC2)CCC1,"[-0.719553, 0.552638, -0.17598, 0.067761, 0.005295, -0.248869, 0.315874, -0.523331, 0.177824, 0.001703, -0.138235, -0.116148, -0.09678, -0.175276, -0.119694, -0.003382, -0.185483, -0.013047, -0.175445, -0.099879, -0.265266, 0.056179, 0.065709, 0.119724, 0.113053, 0.11997, 0.107608, 0.108382, 0.121099, 0.12871, 0.074562, 0.091049, 0.105804, 0.078972, 0.074431, 0.083016, 0.093547, 0.079314, 0.082486, 0.117744, 0.113913]"
COc1c(C)cc(C)cc1-c1c(C[NH3+])csc1C,"[-0.130439, -0.261485, 0.124614, 0.066358, -0.359146, -0.216055, 0.155554, -0.370589, -0.214413, -0.026293, -0.067255, 0.002513, 0.021633, -0.421214, -0.251557, 0.041706, 0.051995, -0.353122, 0.111128, 0.093582, 0.104294, 0.119638, 0.121606, 0.125948, 0.119478, 0.118052, 0.117912, 0.118914, 0.123694, 0.092593, 0.12588, 0.347419, 0.399972, 0.40147, 0.175585, 0.12937, 0.133986, 0.126677]"
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CC(=O)Oc1ccccc1,"[-0.381443, 0.161775, -0.381443, -0.074651, -0.163543, -0.169609, 0.020119, -0.365822, 0.454734, -0.530926, -0.117386, -0.301114, 0.675209, -0.590157, -0.30014, 0.253486, -0.207534, -0.072833, -0.116663, -0.072833, -0.207534, 0.115243, 0.115243, 0.115243, 0.115243, 0.115243, 0.115243, 0.081235, 0.080723, 0.080723, 0.095345, 0.095345, 0.116303, 0.116303, 0.116303, 0.116102, 0.137283, 0.137283, 0.141651, 0.114278, 0.11204, 0.114278, 0.141651]"
CCC[NH2+]C1CC(C)(C)Cc2nc(C[NH+](C)C)sc21,"[-0.321849, -0.102058, -0.002815, -0.224881, 0.138992, -0.247158, 0.241578, -0.389905, -0.389905, -0.246169, 0.212521, -0.416018, 0.189297, -0.111953, 0.084224, -0.243758, -0.243758, 0.058424, -0.141835, 0.104866, 0.104866, 0.104866, 0.08416, 0.08416, 0.104941, 0.104941, 0.350084, 0.350084, 0.111965, 0.1102, 0.1102, 0.113454, 0.113454, 0.113454, 0.113454, 0.113454, 0.113454, 0.110139, 0.110139, 0.163758, 0.163758, 0.329647, 0.145588, 0.145588, 0.145588, 0.145588, 0.145588, 0.145588]"
COc1ccc(-c2noc(O)c2Br)cc1,"[-0.133062, -0.241289, 0.27499, -0.22379, -0.090627, 0.003554, 0.179429, -0.358832, -0.118203, 0.452452, -0.484315, -0.23628, -0.033313, -0.090627, -0.22379, 0.108581, 0.108581, 0.108581, 0.134642, 0.11475, 0.499176, 0.11475, 0.134642]"
O=C([O-])c1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2,"[-0.822957, 0.698484, -0.81989, -0.050286, -0.117922, 0.076995, 0.090275, -0.172819, 1.161881, -0.642606, -0.629836, -0.312475, -0.055027, 0.053601, -0.348684, 0.047431, -0.056815, -0.091743, -0.184089, -0.108629, -0.116866, -0.164276, 0.116397, 0.079777, 0.103234, 0.063082, 0.088593, 0.066645, 0.092355, 0.104433, 0.081974, 0.115449, 0.095493, 0.087765, 0.077448, 0.069618, 0.068698, 0.070697, 0.094662, 0.089933]"
CC(C)(C)n1c(SCC(=O)[O-])nc2ccccc2c1=O,"[-0.416857, 0.387052, -0.416857, -0.416857, -0.227747, 0.338454, -0.118528, -0.295733, 0.757136, -0.801753, -0.819538, -0.515427, 0.247677, -0.163603, -0.059954, -0.098993, -0.078868, -0.137438, 0.521676, -0.572574, 0.124476, 0.124476, 0.124476, 0.124476, 0.124476, 0.124476, 0.124476, 0.124476, 0.124476, 0.142282, 0.142282, 0.127663, 0.120631, 0.120278, 0.115313]"
Cc1cc2nc(-c3ccncc3)n(C(C)(C)C(=O)[O-])c2cc1C,"[-0.363619, 0.095508, -0.232626, 0.153437, -0.601591, 0.290529, 0.067037, -0.166477, 0.115243, -0.420252, 0.115243, -0.166477, -0.118416, 0.193556, -0.394907, -0.394907, 0.65278, -0.787258, -0.798011, 0.085808, -0.243914, 0.10332, -0.362641, 0.116119, 0.116119, 0.116119, 0.124764, 0.142767, 0.09949, 0.09949, 0.142767, 0.125235, 0.125235, 0.125235, 0.125235, 0.125235, 0.125235, 0.115585, 0.118002, 0.118002, 0.118002]"
N#CC1C(=O)Nc2ncnn2C12CC[NH+](Cc1ccccc1)CC2,"[-0.457106, 0.34726, -0.244084, 0.599417, -0.565173, -0.425846, 0.443519, -0.562122, 0.178202, -0.35337, -0.019175, 0.215219, -0.241845, -0.040403, -0.004042, -0.103019, 0.062224, -0.150766, -0.091229, -0.098405, -0.091229, -0.150766, -0.040403, -0.241845, 0.203755, 0.418785, 0.15112, 0.135437, 0.135437, 0.135599, 0.135599, 0.314358, 0.138405, 0.138405, 0.127256, 0.110601, 0.110298, 0.110601, 0.127256, 0.135599, 0.135599, 0.135437, 0.135437]"
N#CCOc1c(Cl)cc(Cl)cc1-c1nnco1,"[-0.481141, 0.351077, -0.003247, -0.273951, 0.169147, 0.072981, -0.068186, -0.19031, 0.170522, -0.11145, -0.165701, -0.056906, 0.353107, -0.291473, -0.329831, 0.228648, -0.172043, 0.140089, 0.140089, 0.1759, 0.156705, 0.185972]"
O=c1cc(-c2ccco2)oc2ccc(O)c(C[NH+]3CCOCC3)c12,"[-0.593869, 0.452938, -0.379664, 0.255382, 0.104049, -0.176137, -0.200503, 0.064881, -0.153077, -0.171052, 0.225608, -0.155814, -0.180899, 0.27851, -0.516446, -0.058977, -0.060007, 0.004717, -0.079248, 0.033261, -0.336991, 0.033261, -0.079248, -0.158611, 0.175975, 0.16939, 0.159995, 0.140125, 0.155354, 0.158159, 0.474581, 0.120618, 0.120618, 0.341652, 0.117352, 0.117352, 0.090516, 0.090516, 0.090516, 0.090516, 0.117352, 0.117352]"
O=c1[nH]c2cc3c(cc2n1CC(F)(F)F)OCCO3,"[-0.706029, 0.631205, -0.414412, 0.153422, -0.285863, 0.137698, 0.13404, -0.278997, 0.077158, -0.164319, -0.233848, 0.768379, -0.254465, -0.25315, -0.254243, -0.272389, 0.021687, 0.023124, -0.275186, 0.397959, 0.165493, 0.164409, 0.183191, 0.165012, 0.104674, 0.080907, 0.080582, 0.103961]"
O=c1n(C)cc([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]1,"[-0.674699, 0.654049, -0.055918, -0.224529, 0.064667, -0.223663, 0.207345, -0.388816, 0.111036, 0.06269, -0.612697, 0.103211, -0.331935, 0.402314, -0.268655, -0.25603, 0.579527, -0.654406, -0.466393, 0.130269, 0.129034, 0.129923, 0.164234, 0.041857, 0.062375, 0.075361, 0.06996, 0.434767, 0.080413, 0.125257, 0.124116, 0.405337]"
CC(C[NH3+])c1cnc2ccc(Br)cn12,"[-0.370514, -0.002975, 0.020051, -0.434465, 0.051347, -0.044839, -0.578309, 0.291029, -0.167878, -0.120855, 0.056336, -0.110315, -0.059994, 0.021725, 0.117493, 0.117493, 0.117493, 0.107328, 0.09819, 0.09819, 0.396604, 0.396604, 0.396604, 0.139951, 0.157188, 0.141984, 0.164534]"
CC1CC1c1ccc(C2Nc3ccccc3C(=O)N2c2ccncc2)o1,"[-0.344452, 0.039633, -0.265075, -0.123279, 0.233443, -0.278457, -0.199716, 0.099527, 0.227211, -0.417973, 0.260631, -0.225568, -0.045137, -0.158193, -0.069209, -0.192939, 0.530885, -0.646376, -0.243987, 0.23674, -0.2162, 0.11703, -0.45373, 0.11703, -0.2162, -0.212935, 0.10767, 0.10767, 0.10767, 0.080981, 0.119661, 0.119661, 0.115127, 0.153854, 0.157751, 0.064328, 0.354344, 0.135429, 0.11105, 0.10866, 0.108642, 0.148248, 0.099152, 0.099152, 0.148248]"
O=C([O-])c1ncc(Cc2ccc(Br)cc2)o1,"[-0.786922, 0.646537, -0.779823, 0.236978, -0.457627, -0.101312, 0.243571, -0.245095, 0.108347, -0.133765, -0.140081, 0.108284, -0.155511, -0.140081, -0.133765, -0.206861, 0.159344, 0.130443, 0.130443, 0.127048, 0.131399, 0.131399, 0.127048]"
[NH3+]C1(C(=O)[O-])C2CCCC1C[NH+](Cc1ccccc1)C2,"[-0.464683, 0.099987, 0.654269, -0.752073, -0.784651, -0.046454, -0.155446, -0.126627, -0.155446, -0.046454, -0.089838, 0.011574, -0.108855, 0.068088, -0.145648, -0.092456, -0.096132, -0.092456, -0.145648, -0.089838, 0.393614, 0.393614, 0.393614, 0.102455, 0.084723, 0.084723, 0.075144, 0.075144, 0.084723, 0.084723, 0.102455, 0.131995, 0.131995, 0.320481, 0.128098, 0.128098, 0.123061, 0.111227, 0.110621, 0.111227, 0.123061, 0.131995, 0.131995]"
Cc1ccc(S(=O)(=O)N2C(=O)C(C)C2c2ccccc2)cc1,"[-0.391889, 0.209512, -0.142431, -0.06131, -0.153789, 1.195514, -0.62216, -0.62216, -0.394522, 0.568234, -0.57795, -0.076252, -0.336227, 0.077894, 0.045919, -0.136717, -0.088484, -0.099691, -0.088484, -0.136717, -0.06131, -0.142431, 0.130775, 0.130775, 0.130775, 0.13021, 0.13279, 0.128228, 0.119511, 0.119511, 0.119511, 0.09072, 0.109735, 0.106843, 0.106493, 0.106843, 0.109735, 0.13279, 0.13021]"
O1c2c(c(O)cc(CCCCCC)c2)C2=C(C1(C)C)C[NH+](C)CC2,"[-0.301213, 0.268115, -0.217076, 0.325374, -0.514959, -0.375509, 0.169356, -0.167448, -0.11744, -0.124648, -0.128664, -0.073671, -0.32527, -0.346135, 0.066663, -0.115603, 0.373721, -0.431874, -0.433465, -0.059943, 0.038809, -0.246934, -0.040602, -0.181763, 0.466576, 0.140564, 0.084733, 0.083279, 0.070247, 0.068079, 0.067154, 0.067456, 0.06237, 0.06554, 0.05983, 0.054705, 0.095375, 0.094866, 0.096505, 0.132751, 0.131608, 0.129747, 0.127371, 0.129001, 0.132054, 0.130221, 0.124666, 0.123004, 0.343889, 0.147182, 0.141747, 0.141657, 0.120313, 0.113038, 0.115284, 0.099365]"
C1=C(N2CCCC2)C(=[N+]2CCCC2)C(N2CCCC2)=C1,"[-0.161221, 0.046788, -0.166114, -0.022758, -0.13676, -0.13676, -0.022758, 0.155358, 0.133289, -0.056818, -0.137478, -0.137478, -0.056818, 0.046788, -0.166114, -0.022758, -0.13676, -0.13676, -0.022758, -0.161221, 0.153275, 0.065986, 0.065986, 0.081151, 0.081151, 0.081151, 0.081151, 0.065986, 0.065986, 0.110678, 0.110678, 0.093188, 0.093188, 0.093188, 0.093188, 0.110678, 0.110678, 0.065986, 0.065986, 0.081151, 0.081151, 0.081151, 0.081151, 0.065986, 0.065986, 0.153275]"
OC1(C[NH+]2CCCC2)COCCN(c2ncnc3ccsc23)C1,"[-0.609253, 0.284849, -0.166159, 0.053967, -0.044103, -0.137257, -0.14051, -0.043991, -0.032255, -0.284938, 0.044691, -0.071013, -0.163574, 0.356175, -0.451159, 0.272362, -0.529005, 0.258855, -0.193966, -0.132136, 0.083709, -0.186362, -0.134392, 0.439914, 0.119867, 0.143386, 0.30815, 0.115856, 0.118371, 0.082944, 0.091671, 0.090113, 0.083296, 0.122158, 0.104609, 0.09005, 0.087897, 0.070298, 0.062801, 0.10755, 0.080236, 0.088686, 0.150649, 0.181021, 0.099285, 0.126657]"
Clc1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2c1Cl,"[-0.019432, 0.091891, -0.156562, 0.233933, -0.363884, 0.108758, 0.054404, -0.619119, 0.129547, -0.603511, 0.137727, -0.601901, 0.335306, -0.544233, 0.289336, -0.589482, 0.49698, -0.639194, -0.237786, -0.004816, -0.054752, 0.075821, 0.060304, 0.070127, 0.070127, 0.434049, 0.060304, 0.439509, 0.07758, 0.428359, 0.085809, 0.377399, 0.377399]"
CC(C)C(Cc1ccccc1)C(=O)N1CCN(C(=O)CO)CC1,"[-0.363688, 0.121814, -0.363688, -0.1374, -0.177941, 0.116244, -0.157762, -0.09551, -0.120179, -0.09551, -0.157762, 0.503733, -0.671294, -0.155158, -0.047193, -0.04753, -0.14069, 0.485906, -0.665283, -0.008491, -0.596866, -0.04753, -0.047193, 0.104881, 0.104881, 0.104881, 0.040492, 0.104881, 0.104881, 0.104881, 0.092974, 0.086173, 0.086173, 0.111066, 0.103961, 0.10484, 0.103961, 0.111066, 0.096698, 0.096698, 0.099133, 0.099133, 0.100837, 0.100837, 0.413979, 0.099133, 0.099133, 0.096698, 0.096698]"
COC(=O)C1C(=O)c2sccc2S(=O)(=O)N1C,"[-0.131678, -0.238807, 0.602981, -0.562544, -0.130723, 0.443904, -0.483891, -0.136199, 0.237906, -0.129546, -0.099254, -0.111121, 1.165689, -0.600002, -0.600002, -0.294896, -0.218298, 0.120741, 0.120741, 0.120741, 0.153351, 0.206291, 0.177679, 0.128978, 0.128978, 0.128978]"
O=[N+]([O-])c1cc2c([nH]cc2C(=O)C(=O)NC(C)(C)C)cc1,"[-0.443649, 0.603557, -0.441648, 0.033576, -0.134384, 0.009455, 0.19005, -0.250139, 0.080574, -0.173268, 0.342132, -0.50826, 0.460897, -0.593353, -0.423364, 0.408397, -0.41086, -0.416157, -0.416214, -0.167242, -0.118754, 0.129446, 0.40008, 0.136753, 0.331939, 0.119347, 0.119347, 0.119347, 0.119347, 0.119347, 0.119347, 0.119347, 0.119347, 0.119347, 0.158886, 0.137427]"
CCCS(=O)(=O)n1cc2c(=O)n(C)c(=O)n(C)c2n1,"[-0.316091, -0.038438, -0.340701, 1.215879, -0.588516, -0.588516, -0.024535, 0.028132, -0.251734, 0.548936, -0.612781, -0.173594, -0.206003, 0.60379, -0.639828, -0.140017, -0.198017, 0.285661, -0.389101, 0.112422, 0.112422, 0.112422, 0.084379, 0.084379, 0.188842, 0.188842, 0.182657, 0.126007, 0.126007, 0.126007, 0.127029, 0.127029, 0.127029]"
O=C(OC)[C@H](c1c(OC)cccc1)[C@]1(C)[NH2+]CCCC1,"[-0.554964, 0.616705, -0.234878, -0.132336, -0.247847, -0.025841, 0.211891, -0.203011, -0.137041, -0.238899, -0.064959, -0.137287, -0.12094, 0.305173, -0.432701, -0.271646, 0.012072, -0.151139, -0.11905, -0.215595, 0.11385, 0.124391, 0.111438, 0.157446, 0.104601, 0.104377, 0.115977, 0.128988, 0.10883, 0.109085, 0.114244, 0.132276, 0.134163, 0.138575, 0.359681, 0.337783, 0.103025, 0.102447, 0.081108, 0.090569, 0.089848, 0.086508, 0.100272, 0.092809]"
Cc1ccc(C)n1CC[NH2+]CCn1c(C)ccc1C,"[-0.391531, 0.156414, -0.328844, -0.328844, 0.156414, -0.391531, -0.059353, -0.063876, -0.034779, -0.177407, -0.034779, -0.063876, -0.059353, 0.156414, -0.391531, -0.328844, -0.328844, 0.156414, -0.391531, 0.128403, 0.128403, 0.128403, 0.140159, 0.140159, 0.128403, 0.128403, 0.128403, 0.113762, 0.113762, 0.116835, 0.116835, 0.362702, 0.362702, 0.116835, 0.116835, 0.113762, 0.113762, 0.128403, 0.128403, 0.128403, 0.140159, 0.140159, 0.128403, 0.128403, 0.128403]"
COc1ccc2occ(C(O)c3ccccc3)c2c1,"[-0.1229, -0.257678, 0.247744, -0.229248, -0.165955, 0.173637, -0.195136, 0.01708, -0.104219, 0.22374, -0.629342, 0.036048, -0.146704, -0.094289, -0.114346, -0.094289, -0.146704, -0.01678, -0.258147, 0.103861, 0.103861, 0.103861, 0.127309, 0.142602, 0.138091, 0.053999, 0.435766, 0.107071, 0.106541, 0.105571, 0.106541, 0.107071, 0.135345]"
COn1cc(I)c2ccccc12,"[-0.152684, -0.186528, 0.093499, -0.123783, -0.086035, -0.066838, -0.004959, -0.124639, -0.116592, -0.095101, -0.177466, 0.079517, 0.112722, 0.112722, 0.112722, 0.17237, 0.106589, 0.106674, 0.107576, 0.130233]"
CN(C)S(=O)(=O)c1cc(Cl)sc1CO,"[-0.219902, -0.22411, -0.219902, 1.170628, -0.642074, -0.642074, -0.159834, -0.190884, 0.06091, -0.038882, 0.118655, 0.010017, 0.09541, -0.607152, 0.118897, 0.118897, 0.118897, 0.118897, 0.118897, 0.118897, 0.16669, 0.087556, 0.087556, 0.434008]"
Cc1cccc(CS(=O)(=O)N(C)C2CCN(C)C2=O)c1,"[-0.376764, 0.167071, -0.165819, -0.086216, -0.165467, 0.12147, -0.372846, 1.186784, -0.639991, -0.639991, -0.282863, -0.214097, 0.015177, -0.196984, -0.032402, -0.072933, -0.21436, 0.466238, -0.674383, -0.211647, 0.12006, 0.12006, 0.12006, 0.11372, 0.107179, 0.117475, 0.184882, 0.184882, 0.118766, 0.118766, 0.118766, 0.111563, 0.106551, 0.106551, 0.082421, 0.082421, 0.117075, 0.117075, 0.117075, 0.124675]"
Cn1c(=O)cc(Sc2ccccc2)n(Cc2ccccc2)c1=O,"[-0.211163, -0.160708, 0.566978, -0.64497, -0.399024, 0.213519, -0.067815, 0.060885, -0.132159, -0.083889, -0.091416, -0.083889, -0.132159, -0.145538, -0.06958, 0.071672, -0.145791, -0.090292, -0.103455, -0.090292, -0.145791, 0.592081, -0.626265, 0.128359, 0.128359, 0.128359, 0.181025, 0.123279, 0.11649, 0.113262, 0.11649, 0.123279, 0.109886, 0.109886, 0.108991, 0.10836, 0.105684, 0.10836, 0.108991]"
O=C1NC(C2=Cc3ccccc3OC2)Nc2ncccc21,"[-0.711412, 0.579562, -0.447241, 0.289917, -0.029322, -0.166618, -0.018944, -0.125346, -0.147405, -0.077672, -0.239027, 0.234735, -0.265971, 0.045995, -0.449923, 0.399888, -0.503688, 0.148332, -0.202917, -0.003931, -0.219151, 0.370585, 0.087764, 0.117995, 0.118074, 0.104758, 0.108588, 0.133492, 0.08292, 0.08292, 0.358832, 0.095178, 0.128881, 0.120153]"
CS(=O)c1sc(Cl)c2c1C(=O)CC(C)(C)C2,"[-0.470719, 0.688017, -0.724217, -0.127619, 0.147765, -0.011094, -0.026257, 0.046918, -0.113763, 0.513636, -0.557079, -0.324696, 0.251235, -0.392564, -0.392564, -0.217279, 0.179627, 0.179627, 0.179627, 0.13551, 0.13551, 0.115357, 0.115357, 0.115357, 0.115357, 0.115357, 0.115357, 0.104119, 0.104119]"
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]"
Clc1c(CSCc2sc(N)nn2)cccc1,"[-0.135295, 0.102291, 0.054042, -0.175413, -0.155556, -0.206002, 0.187648, -0.036664, 0.410175, -0.626083, -0.458187, -0.302978, -0.13032, -0.10084, -0.080606, -0.16218, 0.116721, 0.116721, 0.143848, 0.143848, 0.404014, 0.404014, 0.119992, 0.113022, 0.118673, 0.135115]"
[S@@]1([O])(C)N=C(NCc2ccccc2)[N]c2c1cc(OC)c(OC)c2,"[1.145713, -0.67635, -0.535671, -0.723225, 0.586268, -0.421153, -0.006098, 0.075746, -0.147138, -0.096196, -0.109886, -0.096196, -0.147138, -0.649832, 0.289404, -0.248723, -0.210308, 0.135748, -0.188164, -0.139293, 0.21193, -0.199388, -0.133493, -0.309719, 0.217735, 0.217735, 0.217735, 0.328783, 0.067695, 0.067695, 0.112998, 0.105749, 0.10846, 0.105749, 0.112998, 0.146324, 0.105649, 0.105649, 0.105649, 0.105649, 0.105649, 0.105649, 0.149613]"
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]"
Cn1ccc2c(C(=O)N3CCCC(C)(C#N)C3)cccc12,"[-0.226176, 0.037714, -0.061447, -0.294824, -0.000247, -0.084554, 0.520342, -0.666384, -0.15293, -0.029466, -0.139961, -0.181052, 0.139395, -0.391477, 0.325738, -0.534749, -0.072525, -0.144683, -0.103514, -0.181151, 0.096834, 0.119634, 0.119634, 0.119634, 0.141464, 0.141004, 0.084282, 0.084282, 0.088785, 0.088785, 0.100139, 0.100139, 0.133134, 0.133134, 0.133134, 0.105968, 0.105968, 0.111757, 0.109056, 0.125179]"
Cn1ccnc1C1CCC[NH+](Cc2nc(C(F)(F)F)no2)C1,"[-0.234013, 0.050303, -0.149307, -0.057668, -0.554119, 0.257478, -0.068572, -0.152918, -0.136987, -0.05161, 0.018935, -0.180337, 0.426549, -0.433091, 0.13128, 0.745223, -0.227513, -0.227513, -0.227513, -0.201652, -0.048262, -0.059323, 0.128927, 0.128927, 0.128927, 0.152534, 0.12522, 0.104472, 0.088098, 0.088098, 0.099901, 0.099901, 0.122793, 0.122793, 0.345126, 0.200151, 0.200151, 0.122307, 0.122307]"
Cc1cc(C#N)nn1Cc1ccccc1Br,"[-0.393675, 0.205671, -0.312667, 0.118899, 0.3221, -0.501316, -0.390534, 0.147666, -0.091064, 0.031236, -0.128063, -0.092862, -0.076326, -0.138592, 0.057251, -0.113329, 0.141883, 0.141883, 0.141883, 0.187497, 0.127782, 0.127782, 0.1254, 0.112705, 0.119296, 0.129492]"
O=C1NC(=O)C2(CC[NH+](Cc3ccccc3)CC2)C1c1ccccc1,"[-0.601169, 0.610884, -0.471706, 0.575744, -0.583027, 0.017346, -0.196842, -0.021868, -0.009316, -0.090363, 0.063331, -0.142796, -0.091471, -0.095983, -0.091471, -0.142796, -0.021868, -0.196842, -0.221939, 0.087145, -0.148905, -0.086573, -0.100134, -0.086573, -0.148905, 0.42145, 0.114733, 0.114733, 0.108762, 0.108762, 0.338203, 0.125059, 0.125059, 0.110789, 0.111256, 0.11012, 0.111256, 0.110789, 0.108762, 0.108762, 0.114733, 0.114733, 0.163489, 0.120772, 0.111491, 0.11012, 0.111491, 0.120772]"
Cc1ccc2c(cnn2C(=O)CCCC(=O)NCC2CCCO2)c1,"[-0.373719, 0.148481, -0.128732, -0.177988, 0.113446, -0.015173, 0.027674, -0.350555, -0.015567, 0.578741, -0.588452, -0.284322, -0.084604, -0.272691, 0.607442, -0.68886, -0.426547, -0.042771, 0.182999, -0.185779, -0.150626, 0.079571, -0.384921, -0.180375, 0.120297, 0.120297, 0.120297, 0.122317, 0.133489, 0.153126, 0.146467, 0.146467, 0.078464, 0.078464, 0.125633, 0.125633, 0.34719, 0.074829, 0.074829, 0.051911, 0.091629, 0.091629, 0.084226, 0.084226, 0.055185, 0.055185, 0.131539]"
COc1csc(OC)c1C(=O)CCC[NH+]1CCCC1,"[-0.125331, -0.207439, 0.260772, -0.386704, 0.05977, 0.194833, -0.12844, -0.149546, -0.304924, 0.519611, -0.592277, -0.249343, -0.140399, -0.048781, 0.018683, -0.037235, -0.138321, -0.138321, -0.037235, 0.107098, 0.107098, 0.107098, 0.184099, 0.123098, 0.123098, 0.123098, 0.120332, 0.120332, 0.087193, 0.087193, 0.107208, 0.107208, 0.335042, 0.109605, 0.109605, 0.088252, 0.088252, 0.088252, 0.088252, 0.109605, 0.109605]"
COc1ncccc1N(C)S(=O)(=O)Cc1ccc(F)cc1F,"[-0.123963, -0.222591, 0.351501, -0.467665, 0.108826, -0.168713, -0.098041, 0.029604, -0.28413, -0.204758, 1.200165, -0.641065, -0.641065, -0.35314, -0.035751, -0.070647, -0.247811, 0.342656, -0.161801, -0.364573, 0.283789, -0.142268, 0.106005, 0.106005, 0.106005, 0.097225, 0.126934, 0.141114, 0.119082, 0.119082, 0.119082, 0.198937, 0.198937, 0.129322, 0.14981, 0.193903]"
C#CC[NH+]1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1,"[-0.350633, -0.013338, -0.027778, -0.007513, -0.02919, -0.262703, 0.360177, -0.262703, -0.02919, -0.469937, 0.251953, -0.213963, -0.053487, -0.14756, -0.07217, -0.177056, 0.535641, -0.67436, -0.28102, 0.182322, -0.171916, -0.08142, -0.099452, -0.08142, -0.171916, 0.281456, 0.160306, 0.160306, 0.336326, 0.126038, 0.126038, 0.124513, 0.124513, 0.124513, 0.124513, 0.126038, 0.126038, 0.33231, 0.137605, 0.112655, 0.110124, 0.110701, 0.13414, 0.112655, 0.111046, 0.112655, 0.13414]"
Cc1ccc2c(c1F)C(C[NH2+]C(CO)(CO)CO)[NH2+]CC2,"[-0.358558, 0.038863, -0.124908, -0.170593, 0.086088, -0.137361, 0.197989, -0.132459, 0.112846, -0.090715, -0.232127, 0.135217, 0.029923, -0.57348, 0.029923, -0.57348, 0.029923, -0.57348, -0.217926, 0.00903, -0.19889, 0.124112, 0.124112, 0.124112, 0.121721, 0.118311, 0.137466, 0.141436, 0.141436, 0.347722, 0.347722, 0.088342, 0.088342, 0.425086, 0.088342, 0.088342, 0.425086, 0.088342, 0.088342, 0.425086, 0.359083, 0.359083, 0.115899, 0.115899, 0.115376, 0.115376]"
S=C(SC[C@@H](O)c1ccc([N+](=O)[O-])cc1)N1CCCCC1,"[-0.659352, 0.253185, -0.129681, -0.200132, 0.225743, -0.610034, 0.064523, -0.1184, -0.104395, 0.046497, 0.598914, -0.429702, -0.430102, -0.104395, -0.1184, 0.000559, -0.028875, -0.144123, -0.12533, -0.144123, -0.028875, 0.126683, 0.126683, 0.059335, 0.440185, 0.135945, 0.141478, 0.141478, 0.135945, 0.091732, 0.091732, 0.090963, 0.090963, 0.073996, 0.073996, 0.090963, 0.090963, 0.091732, 0.091732]"
CCN(CC)c1ccc2c(C)c(C3CCCCO3)c(=O)oc2c1,"[-0.353104, 0.023195, -0.133063, 0.023195, -0.353104, 0.233031, -0.222152, -0.081393, -0.130787, 0.204326, -0.390652, -0.248076, 0.201245, -0.200381, -0.114688, -0.170186, 0.062872, -0.340477, 0.585108, -0.671156, -0.270019, 0.283097, -0.353712, 0.110933, 0.110933, 0.110933, 0.076227, 0.076227, 0.076227, 0.076227, 0.110933, 0.110933, 0.110933, 0.120569, 0.120266, 0.134667, 0.134667, 0.134667, 0.036971, 0.092104, 0.092104, 0.073349, 0.073349, 0.084019, 0.084019, 0.059092, 0.059092, 0.14744]"
Cc1nn(C)c2ncc(C(=O)NC3Cc4ccccc4C3)c(Cl)c12,"[-0.397084, 0.263109, -0.414385, 0.145733, -0.244463, 0.257913, -0.433806, 0.128611, -0.183555, 0.569854, -0.680075, -0.431094, 0.202707, -0.220008, 0.060435, -0.160635, -0.116629, -0.113693, -0.160439, 0.064038, -0.223949, 0.168325, -0.047417, -0.18824, 0.135783, 0.135783, 0.135783, 0.130395, 0.130395, 0.130395, 0.114139, 0.349744, 0.060992, 0.099238, 0.099238, 0.113213, 0.10398, 0.10398, 0.113213, 0.099238, 0.099238]"
O=c1ccn(CCc2ccccn2)c(O)c1CC=Cc1ccccc1,"[-0.708206, 0.428403, -0.323778, 0.049736, -0.072907, -0.015806, -0.225315, 0.281873, -0.201394, -0.024463, -0.154798, 0.090951, -0.429841, 0.375859, -0.483624, -0.23395, -0.128275, -0.08504, -0.172078, 0.102509, -0.151548, -0.09869, -0.115035, -0.09869, -0.151548, 0.143597, 0.139593, 0.090721, 0.090721, 0.108522, 0.108522, 0.133598, 0.115201, 0.124061, 0.091895, 0.450555, 0.100263, 0.100263, 0.102302, 0.107647, 0.109186, 0.106954, 0.105915, 0.106954, 0.109186]"
COCC(C)NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O,"[-0.131705, -0.300137, 0.013238, 0.182478, -0.393052, -0.428226, 0.572418, -0.68932, -0.200733, -0.052003, 0.014556, 0.730631, -0.229828, -0.229828, -0.229828, -0.183304, 0.031889, -0.207783, 0.639827, -0.672344, -0.732281, 0.491398, -0.581066, 0.092736, 0.092736, 0.092736, 0.067077, 0.067077, 0.077358, 0.119171, 0.119171, 0.119171, 0.357357, 0.157823, 0.157823, 0.168958, 0.139218, 0.378296, 0.378296]"
O=c1cc(C[NH2+]C2COC3(CCCC3)C2)[nH]c2ccc(F)cc12,"[-0.688762, 0.454696, -0.402006, 0.276346, -0.095169, -0.22143, 0.132139, -0.007261, -0.378007, 0.328303, -0.217067, -0.114654, -0.114654, -0.217067, -0.283315, -0.304363, 0.205793, -0.161427, -0.189746, 0.289006, -0.164043, -0.229867, -0.093511, 0.172781, 0.160333, 0.160333, 0.356044, 0.356044, 0.109927, 0.093243, 0.093243, 0.086907, 0.086907, 0.067851, 0.067851, 0.067851, 0.067851, 0.086907, 0.086907, 0.123794, 0.123794, 0.36935, 0.155728, 0.15775, 0.144672]"
COc1ccc(-c2oc3ccccc3c(=O)c2N)cc1,"[-0.129925, -0.242625, 0.273956, -0.225085, -0.08866, -0.013281, 0.145341, -0.181185, 0.251607, -0.206927, -0.053904, -0.114244, -0.07843, -0.148619, 0.379777, -0.609162, 0.023272, -0.668932, -0.08866, -0.225085, 0.107814, 0.107814, 0.107814, 0.134888, 0.117394, 0.149882, 0.118773, 0.118363, 0.114115, 0.335815, 0.335815, 0.117394, 0.134888]"
CCC(CC#N)NC(=O)Nc1cnn(-c2cccc(Cl)c2)c1C,"[-0.32631, -0.139933, 0.19985, -0.250168, 0.405466, -0.574764, -0.497292, 0.695815, -0.696262, -0.446494, 0.076997, -0.087491, -0.4115, 0.095881, 0.170829, -0.177806, -0.05245, -0.17257, 0.172082, -0.13611, -0.237785, 0.094317, -0.382508, 0.103249, 0.103249, 0.103249, 0.083942, 0.083942, 0.061833, 0.162634, 0.162634, 0.361466, 0.361152, 0.135747, 0.131228, 0.125522, 0.137186, 0.147343, 0.137942, 0.137942, 0.137942]"
COC(=O)C(C)Sc1nnc2c3ccccc3ncn12,"[-0.129782, -0.235726, 0.623036, -0.581415, -0.070032, -0.353857, -0.040202, 0.21836, -0.314332, -0.373002, 0.279391, -0.054419, -0.095848, -0.083393, -0.069892, -0.153976, 0.206356, -0.427507, 0.229631, -0.090917, 0.116461, 0.116461, 0.116461, 0.138592, 0.129343, 0.129343, 0.129343, 0.120366, 0.123671, 0.118899, 0.129863, 0.148725]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H](O)[C@@]3(O)[C@@H](C)CC[C@H]2C1=C,"[-0.626392, 0.605408, -0.320191, 0.148539, -0.046592, -0.364219, 0.51699, -0.551941, -0.361335, 0.197861, -0.571874, 0.22677, -0.620987, 0.006202, -0.361342, -0.146557, -0.141761, -0.072403, -0.037437, -0.248019, 0.064747, 0.124219, 0.124219, 0.124219, 0.150003, 0.150003, 0.047812, 0.429288, 0.435824, 0.068383, 0.103885, 0.103885, 0.103885, 0.078325, 0.078325, 0.081703, 0.081703, 0.09717, 0.160841, 0.160841]"
CC[C@@H](C#N)OC(=O)C=C(C)c1ccc(F)cc1F,"[-0.324519, -0.128429, 0.163323, 0.301049, -0.475166, -0.320616, 0.656075, -0.585308, -0.366902, 0.2586, -0.399652, -0.109848, -0.069554, -0.252781, 0.338138, -0.159183, -0.370729, 0.295611, -0.142266, 0.110446, 0.110446, 0.110446, 0.100381, 0.100381, 0.118638, 0.151433, 0.13628, 0.13628, 0.13628, 0.131677, 0.152252, 0.197217]"
COc1cccc(O)c1-c1nc(C2CCOC2)no1,"[-0.129391, -0.211889, 0.280488, -0.288728, -0.003573, -0.297678, 0.361915, -0.529808, -0.285207, 0.441559, -0.557102, 0.35437, -0.061225, -0.173113, 0.081197, -0.361823, 0.04756, -0.337918, -0.090506, 0.109943, 0.109943, 0.109943, 0.135353, 0.119361, 0.14977, 0.467805, 0.104578, 0.097579, 0.097579, 0.059798, 0.059798, 0.069709, 0.069709]"
CCOC(=O)Cc1n[nH]c(-c2ccccc2)cc1=O,"[-0.363873, 0.12104, -0.299688, 0.666548, -0.621718, -0.354788, 0.130911, -0.230233, -0.114341, 0.223818, 0.016342, -0.12877, -0.090615, -0.09112, -0.091814, -0.12537, -0.321783, 0.387107, -0.656556, 0.118929, 0.118929, 0.118929, 0.073723, 0.073723, 0.164952, 0.164952, 0.358958, 0.122176, 0.115222, 0.112951, 0.115222, 0.122176, 0.164058]"
Cc1c(C[NH3+])c2cc(Br)ccc2n1C,"[-0.396753, 0.168904, -0.18113, 0.04578, -0.434564, -0.011529, -0.190663, 0.097916, -0.170651, -0.163211, -0.162647, 0.090064, -0.017982, -0.219091, 0.139459, 0.139459, 0.139459, 0.106285, 0.106285, 0.387935, 0.387935, 0.387935, 0.135262, 0.124494, 0.127817, 0.121077, 0.121077, 0.121077]"
CC(C)(C)Cc1noc2ncc(C(=O)N3CCOC4CCCC34)cc12,"[-0.390323, 0.277998, -0.390323, -0.390323, -0.246579, 0.230477, -0.285516, -0.108892, 0.358364, -0.42821, 0.106851, -0.100841, 0.507453, -0.648464, -0.182374, -0.077511, 0.054043, -0.381857, 0.170526, -0.196988, -0.109989, -0.17738, 0.068362, -0.045504, -0.115882, 0.11023, 0.11023, 0.11023, 0.11023, 0.11023, 0.11023, 0.11023, 0.11023, 0.11023, 0.11706, 0.11706, 0.130996, 0.102997, 0.102997, 0.077153, 0.077153, 0.05214, 0.089405, 0.089405, 0.075355, 0.075355, 0.087068, 0.087068, 0.075201, 0.154393]"
COc1cc(N2CCC3(CC2)CC(OC)C3)ncn1,"[-0.121513, -0.237312, 0.480847, -0.443754, 0.393842, -0.128634, -0.010635, -0.205002, 0.17414, -0.205002, -0.010635, -0.280836, 0.222298, -0.340223, -0.127731, -0.280836, -0.543471, 0.301956, -0.579444, 0.10504, 0.10504, 0.10504, 0.158876, 0.075495, 0.075495, 0.093471, 0.093471, 0.093471, 0.093471, 0.075495, 0.075495, 0.098447, 0.098447, 0.034615, 0.0926, 0.0926, 0.0926, 0.098447, 0.098447, 0.085879]"
[S@+](O)(c1[nH]c2c3c(ccc2)[C@H]2C=C(C)C[N@@H+](C)[C@@H]2Cc13)C,"[0.721644, -0.534858, -0.067769, -0.293639, 0.211363, -0.108126, 0.073873, -0.18247, -0.068575, -0.205163, -0.042668, -0.224954, 0.120104, -0.370244, -0.0798, 0.011572, -0.243424, 0.089169, -0.21304, 0.037188, -0.493888, 0.495524, 0.375471, 0.119623, 0.111388, 0.134784, 0.106652, 0.121713, 0.121898, 0.125436, 0.120332, 0.124067, 0.133581, 0.341398, 0.159307, 0.137366, 0.148938, 0.120052, 0.101172, 0.128551, 0.221162, 0.21595, 0.199338]"
[O-][N+](=O)c1c(-c2c(=O)n(C)c(=O)n(C)c2OC)ccc([N+]([O-])=O)c1,"[-0.401236, 0.598893, -0.374873, 0.0253, 0.123874, -0.318132, 0.524362, -0.614185, -0.185965, -0.20361, 0.610172, -0.63206, -0.137121, -0.219544, 0.362579, -0.234968, -0.127502, -0.113246, -0.058558, 0.071459, 0.595453, -0.400017, -0.40352, -0.126416, 0.128236, 0.12862, 0.130273, 0.14132, 0.134491, 0.128268, 0.109625, 0.110703, 0.127048, 0.167788, 0.159847, 0.172639]"
CCCC(CCC)[NH+]1CCC2(CC1)N=C(C1CC1)NC2=O,"[-0.325371, -0.07114, -0.198206, 0.11038, -0.198206, -0.07114, -0.325371, -0.060804, -0.026382, -0.202704, 0.153553, -0.202704, -0.026382, -0.588609, 0.432045, -0.112261, -0.213326, -0.213326, -0.453539, 0.543808, -0.603448, 0.10082, 0.10082, 0.10082, 0.069706, 0.069706, 0.094193, 0.094193, 0.088185, 0.094193, 0.094193, 0.069706, 0.069706, 0.10082, 0.10082, 0.10082, 0.34372, 0.115774, 0.115774, 0.120977, 0.120977, 0.120977, 0.120977, 0.115774, 0.115774, 0.126978, 0.120377, 0.120377, 0.120377, 0.120377, 0.405221]"
COC(=O)NC1N=c2ccc(Sc3ccccc3)cc2=N1,"[-0.123108, -0.288511, 0.751405, -0.690515, -0.505794, 0.397829, -0.489406, 0.240982, -0.134142, -0.073236, 0.097175, -0.048494, 0.047949, -0.126809, -0.084405, -0.086601, -0.084405, -0.126809, -0.239675, 0.25069, -0.524312, 0.111387, 0.111387, 0.111387, 0.385006, 0.107682, 0.143894, 0.12545, 0.121564, 0.116981, 0.113606, 0.116981, 0.121564, 0.153301]"
CNC(=O)C1CCC[NH+]1Cc1sc2ccccc2c1Cl,"[-0.180043, -0.351676, 0.528088, -0.660202, -0.016733, -0.163709, -0.134693, -0.043443, 0.029733, -0.072165, -0.068203, 0.029303, 0.024275, -0.134804, -0.08566, -0.096608, -0.12007, -0.004055, 0.036431, -0.055017, 0.111581, 0.111581, 0.111581, 0.369907, 0.142247, 0.106423, 0.106423, 0.090971, 0.090971, 0.110621, 0.110621, 0.338948, 0.131527, 0.131527, 0.131327, 0.116109, 0.1151, 0.111788]"
O=C1O[C@H]2[C@]3(C)C(=O)CC[C@]3(O)[C@@H](C)CC[C@@H]2C1=C,"[-0.617777, 0.604318, -0.317427, 0.153628, -0.058546, -0.357533, 0.519161, -0.560594, -0.264491, -0.216206, 0.276433, -0.602604, -0.022589, -0.36724, -0.149886, -0.150727, -0.06391, -0.039914, -0.247172, 0.082006, 0.119327, 0.119327, 0.119327, 0.136258, 0.136258, 0.097772, 0.097772, 0.420242, 0.062268, 0.113775, 0.113775, 0.113775, 0.080703, 0.080703, 0.08519, 0.08519, 0.102502, 0.158453, 0.158453]"
CCC1COC(C)CN1c1c(F)cc(N)cc1F,"[-0.327411, -0.131091, 0.081277, 0.014852, -0.367294, 0.239444, -0.405803, -0.109377, -0.206405, -0.120283, 0.264478, -0.149057, -0.403378, 0.368521, -0.69355, -0.403378, 0.264478, -0.149057, 0.100135, 0.100135, 0.100135, 0.072014, 0.072014, 0.056187, 0.068767, 0.068767, 0.031061, 0.119472, 0.119472, 0.119472, 0.079625, 0.079625, 0.160445, 0.362633, 0.362633, 0.160445]"
COC=C1C[C@@H]2c3c(cc(OC)c(O)c31)CC[N@@H+]2C,"[-0.142969, -0.193147, 4.9e-05, -0.03424, -0.204595, 0.095679, -0.077568, 0.063741, -0.290731, 0.134513, -0.214595, -0.124358, 0.16214, -0.497856, -0.078596, -0.180977, -0.044961, 0.051886, -0.254747, 0.106198, 0.106198, 0.106198, 0.097231, 0.104052, 0.104052, 0.102535, 0.132771, 0.105725, 0.105725, 0.105725, 0.438204, 0.111318, 0.111318, 0.113184, 0.113184, 0.333744, 0.144656, 0.144656, 0.144656]"
CC(=CC(=O)Nc1ccccn1)Nc1ccccn1,"[-0.420341, 0.385468, -0.487459, 0.607161, -0.641648, -0.448443, 0.413356, -0.240892, -0.018419, -0.187175, 0.117398, -0.504185, -0.386955, 0.389756, -0.238786, -0.017502, -0.182854, 0.120961, -0.496513, 0.14977, 0.140586, 0.135928, 0.164764, 0.349792, 0.130858, 0.121055, 0.122346, 0.089951, 0.350617, 0.141636, 0.123014, 0.124799, 0.091956]"
[O-]C(=O)C(OC(C([O-])=O)(C)C)(c1ccccc1)c1ccccc1,"[-0.79813, 0.648559, -0.797758, 0.11446, -0.337025, 0.269076, 0.644755, -0.78413, -0.816097, -0.410706, -0.413337, 0.034207, -0.107924, -0.106282, -0.101809, -0.100592, -0.12592, 0.027809, -0.13211, -0.103697, -0.11342, -0.101693, -0.129605, 0.114333, 0.112382, 0.111283, 0.130078, 0.115338, 0.116154, 0.108808, 0.107949, 0.103455, 0.104718, 0.103954, 0.093506, 0.107239, 0.103092, 0.107988, 0.101092]"
CC(=O)N(C1CC1)C(C(=O)[O-])c1cc(C)ccc1C,"[-0.477967, 0.590651, -0.645936, -0.178731, 0.084071, -0.248745, -0.248745, -0.043537, 0.696601, -0.834221, -0.808989, 0.00523, -0.208415, 0.143812, -0.370181, -0.173502, -0.169722, 0.09095, -0.370137, 0.153059, 0.153059, 0.153059, 0.075226, 0.12629, 0.12629, 0.12629, 0.12629, 0.093271, 0.108356, 0.11732, 0.11732, 0.11732, 0.11128, 0.107307, 0.118591, 0.118591, 0.118591]"
COc1c(C(C)=O)c(O)c(SC)c2occc12,"[-0.128301, -0.197671, 0.252976, -0.317971, 0.608577, -0.48466, -0.588404, 0.310819, -0.484983, -0.225687, -0.069072, -0.351745, 0.221381, -0.184909, 0.037679, -0.23027, -0.139764, 0.11539, 0.11539, 0.11539, 0.157946, 0.157946, 0.157946, 0.428162, 0.143223, 0.143223, 0.143223, 0.140659, 0.153507]"
Cc1cc(C)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2F)n1,"[-0.412686, 0.392427, -0.35787, 0.395481, -0.409485, -0.50422, 0.509429, -0.266198, -0.202528, 0.709823, -0.621021, -0.588566, 1.256774, -0.606095, -0.587021, -0.259788, -0.047278, -0.103078, -0.012773, -0.223301, 0.339045, -0.146785, -0.544517, 0.140163, 0.129592, 0.140585, 0.151053, 0.138711, 0.117887, 0.139412, 0.116777, 0.115937, 0.130363, 0.40237, 0.14186, 0.127019, 0.13084, 0.167659]"
[O-]C(=O)[C@H]([NH2+]CC(=NO)c1ncccc1)Cc1ccccc1,"[-0.79317, 0.684532, -0.766522, 0.000105, -0.200089, -0.066592, 0.122749, -0.188274, -0.405697, 0.182553, -0.372655, 0.11003, -0.135346, -0.023873, -0.165735, -0.212924, 0.099336, -0.159514, -0.092009, -0.107495, -0.086381, -0.152267, 0.127071, 0.294268, 0.344666, 0.108426, 0.139353, 0.454635, 0.096676, 0.128748, 0.125454, 0.140118, 0.112206, 0.11259, 0.119059, 0.106213, 0.10621, 0.103491, 0.110052]"
CC(C)(C)OC(=O)C1CCN(c2ccccn2)C([NH3+])C1,"[-0.433819, 0.453176, -0.433819, -0.433819, -0.338911, 0.636228, -0.592583, -0.113139, -0.167803, -0.016904, -0.275131, 0.332239, -0.233175, -0.020178, -0.180602, 0.105214, -0.433503, 0.282273, -0.485618, -0.228403, 0.126789, 0.126789, 0.126789, 0.126789, 0.126789, 0.126789, 0.126789, 0.126789, 0.126789, 0.114598, 0.098433, 0.098433, 0.084716, 0.084716, 0.145618, 0.123015, 0.125588, 0.095095, 0.064771, 0.392674, 0.392674, 0.392674, 0.112084, 0.112084]"
CC12C[NH+](C3CCCC3)CC1NC(=O)c1ccccc1C2=O,"[-0.380328, 0.008176, -0.081925, -0.029338, 0.124522, -0.185664, -0.111185, -0.102497, -0.1869, -0.088413, 0.105123, -0.424121, 0.560855, -0.681658, -0.055768, -0.097943, -0.062361, -0.075898, -0.088234, -0.057571, 0.44004, -0.507302, 0.126025, 0.132039, 0.141406, 0.118084, 0.13888, 0.338502, 0.098467, 0.088692, 0.097693, 0.068529, 0.071577, 0.067161, 0.067807, 0.087979, 0.097959, 0.136388, 0.138437, 0.088248, 0.373581, 0.126632, 0.126469, 0.125143, 0.122694]"
O=C(Nc1nccn1Cc1ccccc1)c1c[nH]nn1,"[-0.618442, 0.576522, -0.436506, 0.434078, -0.56593, -0.043743, -0.12636, -0.047676, -0.073397, 0.076634, -0.151287, -0.089468, -0.106448, -0.089468, -0.151287, -0.029994, -0.025352, -0.080258, -0.127384, -0.291544, 0.32652, 0.131365, 0.148605, 0.1184, 0.1184, 0.113425, 0.106335, 0.107004, 0.106335, 0.113425, 0.188531, 0.388962]"
Nc1c(NCC2CCCO2)ncnc1-n1ccnc1,"[-0.65387, 0.052795, 0.35297, -0.337549, -0.050873, 0.188832, -0.187582, -0.150754, 0.075965, -0.367642, -0.525696, 0.258897, -0.534112, 0.231119, -0.026965, -0.103113, -0.032045, -0.519593, 0.124659, 0.352407, 0.352407, 0.316946, 0.081912, 0.081912, 0.049184, 0.092433, 0.092433, 0.082359, 0.082359, 0.054205, 0.054205, 0.085848, 0.150568, 0.130823, 0.144556]"
CCOC(=O)C1=C(Nc2ccc(F)cc2)C(=O)N(C(C)(C)C)C1,"[-0.366738, 0.125305, -0.282527, 0.59162, -0.648664, -0.264932, 0.133687, -0.290349, 0.183954, -0.137984, -0.229079, 0.287397, -0.171449, -0.229079, -0.137984, 0.459247, -0.587855, -0.190835, 0.370505, -0.414681, -0.414681, -0.414681, -0.045369, 0.117843, 0.117843, 0.117843, 0.064372, 0.064372, 0.321651, 0.133837, 0.149331, 0.149331, 0.133837, 0.12194, 0.12194, 0.12194, 0.12194, 0.12194, 0.12194, 0.12194, 0.12194, 0.12194, 0.103725, 0.103725]"
[NH3+]C1C(=O)Nc2cc(Sc3cccs3)ccc21,"[-0.456924, 0.037037, 0.54882, -0.616196, -0.391744, 0.207458, -0.230886, 0.083263, -0.095475, -0.028147, -0.156312, -0.115419, -0.183796, 0.061818, -0.155458, -0.100752, -0.059676, 0.41122, 0.41122, 0.41122, 0.167754, 0.395043, 0.149982, 0.141511, 0.132216, 0.164971, 0.124572, 0.142682]"
CC[NH+](Cn1c(-c2ccccn2)csc1=O)C(C)C(C)C,"[-0.356784, 0.00805, -0.076917, 0.050935, -0.160963, 0.092492, 0.186917, -0.168944, -0.017498, -0.136459, 0.111652, -0.404963, -0.261979, 0.054795, 0.430356, -0.543351, 0.11767, -0.392291, 0.060636, -0.364611, -0.364611, 0.128799, 0.128799, 0.128799, 0.10168, 0.10168, 0.268731, 0.144662, 0.144662, 0.144828, 0.12951, 0.134377, 0.103914, 0.210382, 0.11325, 0.134356, 0.134356, 0.134356, 0.066651, 0.11368, 0.11368, 0.11368, 0.11368, 0.11368, 0.11368]"
Clc1cc(C#Cc2n(C)c3c(=O)n(C)c(=O)n(C)c3c2)ccc1,"[-0.141903, 0.162011, -0.19906, 0.141461, -0.075052, -0.158443, 0.199422, 0.066247, -0.221063, -0.136524, 0.484004, -0.626535, -0.171389, -0.201339, 0.58432, -0.672853, -0.094534, -0.206607, 0.129736, -0.332576, -0.138135, -0.06157, -0.157849, 0.148886, 0.124486, 0.124486, 0.124486, 0.122367, 0.122367, 0.122367, 0.126406, 0.126406, 0.126406, 0.170671, 0.124672, 0.121704, 0.142522]"
CNc1c(NS(C)(=O)=O)cncc1OC1CC1,"[-0.174887, -0.400565, 0.050189, 0.153994, -0.534865, 1.339593, -0.575727, -0.653933, -0.653933, -0.025989, -0.393582, -0.061319, 0.149558, -0.236685, 0.159923, -0.268477, -0.268477, 0.098273, 0.098273, 0.098273, 0.294541, 0.339787, 0.223509, 0.223509, 0.223509, 0.098529, 0.10587, 0.079553, 0.12789, 0.12789, 0.12789, 0.12789]"
Cc1ncsc1CCS(=O)(=O)c1ncc(C(C)C)n1C1CC1,"[-0.384147, 0.232278, -0.446661, 0.026178, 0.049341, -0.060217, -0.108239, -0.312028, 1.109915, -0.617114, -0.664918, 0.041719, -0.436308, -0.069389, 0.117247, 0.073996, -0.355587, -0.36273, -0.022504, 0.069993, -0.247239, -0.228906, 0.132324, 0.132324, 0.132324, 0.162414, 0.111282, 0.111282, 0.159678, 0.159678, 0.138899, 0.067003, 0.111266, 0.111266, 0.111266, 0.111266, 0.111266, 0.111266, 0.102688, 0.129458, 0.129458, 0.129458, 0.129458]"
O=C(O/C(=C1/[C@]2(C)[C@](C)(OC1)C=CC(=O)C2)C)C,"[-0.645437, 0.734629, -0.327076, 0.251491, -0.130923, 0.121654, -0.386082, 0.272034, -0.425018, -0.366494, 0.046664, -0.059125, -0.241061, 0.544829, -0.585342, -0.320647, -0.41652, -0.525213, 0.123784, 0.123784, 0.123784, 0.133305, 0.133305, 0.133305, 0.08153, 0.08153, 0.134114, 0.149626, 0.135634, 0.135634, 0.14298, 0.14298, 0.14298, 0.179786, 0.179786, 0.179786]"
Cc1cc(C)c(-c2c(N3CCCc4ccccc43)c(=O)c2=O)cc1C,"[-0.368149, 0.111675, -0.226351, 0.114476, -0.375777, 0.005382, -0.080813, 0.060573, -0.029568, -0.020833, -0.141563, -0.164288, 0.04145, -0.148824, -0.101673, -0.09389, -0.175889, 0.110101, 0.297225, -0.426977, 0.29961, -0.554367, -0.200038, 0.095328, -0.365964, 0.119434, 0.119434, 0.119434, 0.116443, 0.121184, 0.121184, 0.121184, 0.085689, 0.085689, 0.094268, 0.094268, 0.098426, 0.098426, 0.117309, 0.110087, 0.113913, 0.131484, 0.116166, 0.118375, 0.118375, 0.118375]"
N#CC1(C#N)C(C(=O)c2ccccc2)C1c1ccccc1F,"[-0.446218, 0.307666, 0.050049, 0.307666, -0.446218, -0.181947, 0.461787, -0.507614, -0.049761, -0.093272, -0.098267, -0.061904, -0.098267, -0.093272, -0.037985, -0.043083, -0.11227, -0.115229, -0.057621, -0.231514, 0.255273, -0.148552, 0.171978, 0.1197, 0.119555, 0.116999, 0.119555, 0.1197, 0.164884, 0.126091, 0.115675, 0.114789, 0.151628]"
N#CC(CCC(=O)[O-])(c1ccccc1)c1ccccc1,"[-0.514731, 0.328508, 0.038347, -0.153864, -0.282507, 0.756824, -0.854973, -0.831644, 0.045543, -0.142828, -0.089249, -0.099752, -0.089719, -0.141455, 0.054296, -0.129894, -0.08523, -0.103558, -0.084887, -0.146813, 0.098915, 0.098915, 0.107408, 0.107408, 0.114944, 0.109751, 0.108078, 0.109751, 0.114944, 0.114944, 0.109751, 0.108078, 0.109751, 0.114944]"
[NH+](=C(Nc1c(C)cccc1)C)[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,"[-0.4003, 0.537434, -0.381534, 0.146086, 0.08829, -0.369268, -0.154956, -0.09347, -0.099379, -0.176062, -0.474628, 0.285283, -0.248634, 0.050097, -0.195525, 0.048485, -0.238348, -0.198292, 0.052969, -0.255302, -0.197339, 0.358324, 0.371604, 0.126916, 0.125878, 0.121155, 0.115423, 0.11029, 0.113537, 0.132815, 0.167258, 0.169239, 0.185199, 0.092399, 0.091067, 0.053875, 0.074083, 0.075494, 0.054873, 0.094634, 0.094206, 0.074652, 0.076432, 0.052952, 0.093709, 0.095111, 0.077076, 0.07619]"
Cc1nc(NC(=O)c2cccs2)nc(C)c1Br,"[-0.412731, 0.351434, -0.509522, 0.570075, -0.447648, 0.594228, -0.6188, -0.173422, -0.090068, -0.11264, -0.152613, 0.118942, -0.509522, 0.351434, -0.412731, -0.132117, -0.070487, 0.141777, 0.141777, 0.141777, 0.346188, 0.141903, 0.138578, 0.178855, 0.141777, 0.141777, 0.141777]"
OCC(Cc1cccs1)Cn1ccnc1-c1ccc2c(c1)OCO2,"[-0.623089, 0.102792, -0.028848, -0.194247, 0.044283, -0.192582, -0.124831, -0.204326, 0.027123, -0.065429, 0.003306, -0.125859, -0.037248, -0.5705, 0.251467, -0.007673, -0.129891, -0.193275, 0.167295, 0.166295, -0.238596, -0.273587, 0.222989, -0.27458, 0.432966, 0.067857, 0.043957, 0.078055, 0.094048, 0.09744, 0.132438, 0.128169, 0.157308, 0.091094, 0.095088, 0.144605, 0.124687, 0.118444, 0.146337, 0.162203, 0.089764, 0.094551]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)C(C)C,"[-0.401087, 0.318601, -0.323426, -0.0565, 0.384068, -0.439057, -0.381327, 1.184828, -0.607218, -0.607218, -0.297587, -0.225231, 0.039671, 0.319558, -0.493087, 0.091896, -0.372657, -0.372657, 0.153278, 0.153278, 0.153278, 0.167728, 0.167728, 0.167728, 0.124729, 0.124729, 0.124729, 0.134255, 0.073246, 0.11562, 0.11562, 0.11562, 0.11562, 0.11562, 0.11562]"
CCc1nc2n(n1)CCCC2NC(=O)c1oncc1C,"[-0.309762, -0.154603, 0.371676, -0.583544, 0.249298, 0.133014, -0.475998, -0.050334, -0.143483, -0.185151, 0.08706, -0.403055, 0.534825, -0.660904, 0.008097, -0.034371, -0.252686, -0.017923, 0.092479, -0.355844, 0.106066, 0.106066, 0.106066, 0.102918, 0.102918, 0.099638, 0.099638, 0.098552, 0.098552, 0.098275, 0.098275, 0.099051, 0.354899, 0.184429, 0.131955, 0.131955, 0.131955]"
CC(O)(CO)CCCS(=O)(=O)c1nc2ccccc2s1,"[-0.435664, 0.351095, -0.644077, 0.040817, -0.612816, -0.222044, -0.08645, -0.314694, 1.148181, -0.644984, -0.644984, -0.005516, -0.334902, 0.180143, -0.149499, -0.092033, -0.078995, -0.124781, -0.008504, 0.090703, 0.126065, 0.126065, 0.126065, 0.431361, 0.068724, 0.068724, 0.407504, 0.095608, 0.095608, 0.091337, 0.091337, 0.170136, 0.170136, 0.140297, 0.120334, 0.122765, 0.136934]"
Clc1ccc(CNC(=O)C(NC(=O)C)=C)cc1,"[-0.151147, 0.151738, -0.163101, -0.12143, 0.064208, -0.00646, -0.384732, 0.516528, -0.64783, 0.147199, -0.395422, 0.688533, -0.70776, -0.487344, -0.416353, -0.118934, -0.159356, 0.13781, 0.124532, 0.080295, 0.088674, 0.33537, 0.33208, 0.164852, 0.157013, 0.173907, 0.1722, 0.163509, 0.12636, 0.135062]"
CC(C)(C)OC(=O)NC1(C(=O)[O-])CC2CCC1C2,"[-0.433007, 0.457174, -0.433007, -0.433007, -0.344013, 0.762603, -0.724665, -0.499925, 0.139363, 0.661401, -0.812407, -0.789931, -0.230594, 0.035796, -0.158376, -0.153614, -0.043361, -0.208517, 0.126461, 0.126461, 0.126461, 0.126461, 0.126461, 0.126461, 0.126461, 0.126461, 0.126461, 0.31953, 0.087527, 0.087527, 0.054243, 0.069788, 0.069788, 0.073273, 0.073273, 0.070896, 0.082046, 0.082046]"
CC(C)c1nn(C)c(Cl)c1C(=O)NC1CCC([NH+](C)C)C1,"[-0.353606, 0.080439, -0.353606, 0.183504, -0.419582, 0.187199, -0.255195, 0.127579, -0.03433, -0.284741, 0.598488, -0.663221, -0.454858, 0.194445, -0.182628, -0.186022, 0.137451, 0.036096, -0.242617, -0.242617, -0.254527, 0.107159, 0.107159, 0.107159, 0.065382, 0.107159, 0.107159, 0.107159, 0.135732, 0.135732, 0.135732, 0.312563, 0.059488, 0.097185, 0.097185, 0.101856, 0.101856, 0.087724, 0.340244, 0.140792, 0.140792, 0.140792, 0.140792, 0.140792, 0.140792, 0.111982, 0.111982]"
N#CC1CN(Cc2ccccc2)c2nc(C(F)(F)F)ccc21,"[-0.527123, 0.351404, -0.045599, -0.048542, -0.164409, -0.058337, 0.079326, -0.149672, -0.094657, -0.10662, -0.094657, -0.149672, 0.305635, -0.44063, 0.047458, 0.740932, -0.252029, -0.252029, -0.252029, -0.178487, -0.061536, -0.03085, 0.172105, 0.096866, 0.096866, 0.086042, 0.086042, 0.111759, 0.108274, 0.105085, 0.108274, 0.111759, 0.147891, 0.151159]"
COc1ccc(-c2cnc(C#N)c(OC)n2)cc1OC,"[-0.136367, -0.178874, 0.163452, -0.216574, -0.11518, 0.006111, 0.238053, -0.00549, -0.303408, 0.028363, 0.305158, -0.479277, 0.369645, -0.200028, -0.128831, -0.405297, -0.239794, 0.160046, -0.225459, -0.128854, 0.103715, 0.103715, 0.103715, 0.13953, 0.11807, 0.125691, 0.115563, 0.115563, 0.115563, 0.140335, 0.103715, 0.103715, 0.103715]"
CCSc1nnc2c(n1)OC(C)N(C(=O)CC)c1ccccc1-2,"[-0.314907, -0.084436, -0.056176, 0.3377, -0.301211, -0.141614, 0.031945, 0.419451, -0.481247, -0.297103, 0.350762, -0.430398, -0.289988, 0.583189, -0.612466, -0.227209, -0.299832, 0.132682, -0.162719, -0.067058, -0.091267, -0.107009, -0.027543, 0.123234, 0.114256, 0.113173, 0.102978, 0.100218, 0.083794, 0.150769, 0.13562, 0.151528, 0.123574, 0.131964, 0.104327, 0.10235, 0.112375, 0.140723, 0.117888, 0.120415, 0.10727]"
Cc1ccccc1CS(=O)(=O)NC(C[NH3+])CC(C)C,"[-0.378727, 0.116404, -0.162686, -0.091044, -0.10918, -0.144691, 0.052667, -0.36472, 1.254005, -0.64103, -0.64103, -0.589787, 0.154994, -0.006871, -0.432335, -0.220245, 0.129224, -0.367667, -0.367667, 0.121875, 0.121875, 0.121875, 0.111922, 0.109443, 0.108765, 0.12204, 0.183289, 0.183289, 0.33187, 0.069418, 0.101981, 0.101981, 0.382136, 0.382136, 0.382136, 0.097676, 0.097676, 0.042264, 0.106123, 0.106123, 0.106123, 0.106123, 0.106123, 0.106123]"
[NH3+][C@@H](c1cc(F)ccc1F)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.46084, 0.108832, -0.056584, -0.250932, 0.285664, -0.166815, -0.1979, -0.194074, 0.227344, -0.150473, 0.097249, -0.220832, 0.049656, -0.194864, 0.049656, -0.194864, 0.049656, -0.194864, -0.220832, -0.220832, 0.390793, 0.390793, 0.390793, 0.107249, 0.165596, 0.157867, 0.159474, 0.083605, 0.083605, 0.050406, 0.073539, 0.073539, 0.050406, 0.073539, 0.073539, 0.050406, 0.073539, 0.073539, 0.083605, 0.083605, 0.083605, 0.083605]"
CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)[O-])CCCC21C,"[-0.435607, 0.413515, -0.435607, -0.656574, 0.014056, -0.147357, -0.140395, 0.017578, -0.015976, -0.182996, 0.237937, -0.644879, -0.241769, -0.038079, 0.036676, -0.361787, 0.680499, -0.816131, -0.838748, -0.166458, -0.106009, -0.179383, 0.130722, -0.380974, 0.122036, 0.122036, 0.122036, 0.122036, 0.122036, 0.122036, 0.440381, 0.108191, 0.102407, 0.090247, 0.037072, 0.432221, 0.091806, 0.091806, 0.058446, 0.109372, 0.109372, 0.109372, 0.067021, 0.067021, 0.067311, 0.067311, 0.072739, 0.072739, 0.11023, 0.11023, 0.11023]"
Cc1occc1S(=O)(=O)Cc1noc(CC(C)C)n1,"[-0.430221, 0.351837, -0.149428, 0.031829, -0.194265, -0.289791, 1.175267, -0.658324, -0.658324, -0.406931, 0.404599, -0.324248, -0.081199, 0.46255, -0.285769, 0.152597, -0.371291, -0.371291, -0.549379, 0.155226, 0.155226, 0.155226, 0.152074, 0.173237, 0.212309, 0.212309, 0.136062, 0.136062, 0.050295, 0.108959, 0.108959, 0.108959, 0.108959, 0.108959, 0.108959]"
CCC(C)c1ccc(C(CC(=O)[O-])c2nccn2C)cc1,"[-0.325675, -0.100759, 0.036924, -0.359674, 0.071767, -0.147289, -0.1383, 0.058177, -0.056903, -0.310123, 0.747114, -0.817791, -0.850909, 0.256017, -0.585267, -0.052443, -0.146799, 0.054952, -0.227506, -0.1383, -0.147289, 0.098585, 0.098585, 0.098585, 0.065701, 0.065701, 0.056133, 0.104725, 0.104725, 0.104725, 0.105706, 0.10527, 0.089629, 0.117678, 0.117678, 0.122704, 0.146785, 0.122062, 0.122062, 0.122062, 0.10527, 0.105706]"
O=S(=O)(c1cccs1)c1nc(Br)ns1,"[-0.570805, 1.082601, -0.570805, -0.254001, -0.052075, -0.109072, -0.132452, 0.17411, -0.014001, -0.363647, 0.383892, -0.016081, -0.398138, 0.336906, 0.156312, 0.15386, 0.193401]"
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]"
CC(C)C(=O)C1(C(C)CC(=O)[O-])CCC(C)C(=O)C1,"[-0.346025, -0.00587, -0.346025, 0.426214, -0.512283, 0.01658, 0.067332, -0.367065, -0.317004, 0.747825, -0.855265, -0.831547, -0.18695, -0.141633, -0.0588, -0.344404, 0.521676, -0.576285, -0.330518, 0.114449, 0.114449, 0.114449, 0.073175, 0.114449, 0.114449, 0.114449, 0.056941, 0.115164, 0.115164, 0.115164, 0.11256, 0.11256, 0.088218, 0.088218, 0.087915, 0.087915, 0.09471, 0.110989, 0.110989, 0.110989, 0.13634, 0.13634]"
CC(=O)NC(CC(C)C)C1[NH2+]CCc2cccc(O)c21,"[-0.494956, 0.669825, -0.739833, -0.444258, 0.109921, -0.237515, 0.129945, -0.366505, -0.366505, 0.080576, -0.214475, 0.008381, -0.198157, 0.08983, -0.198699, -0.056601, -0.26295, 0.301284, -0.504034, -0.150037, 0.16408, 0.16408, 0.16408, 0.311604, 0.067672, 0.08896, 0.08896, 0.041542, 0.106753, 0.106753, 0.106753, 0.106753, 0.106753, 0.106753, 0.109323, 0.369818, 0.369818, 0.101541, 0.101541, 0.115853, 0.115853, 0.114248, 0.107707, 0.145005, 0.46256]"
O(c1nccnc1OCCCC)C1C2CC[NH+](C1)CC2,"[-0.26509, 0.293842, -0.386131, 0.015798, 0.022342, -0.417998, 0.30131, -0.241602, 0.068249, -0.159707, -0.071159, -0.327494, 0.148916, -0.03071, -0.17737, -0.034474, 0.044831, -0.120293, -0.036463, -0.178084, 0.108695, 0.109274, 0.069961, 0.068575, 0.084149, 0.08347, 0.066762, 0.066985, 0.097241, 0.099307, 0.098727, 0.072271, 0.092306, 0.098419, 0.099466, 0.109505, 0.108233, 0.347134, 0.123832, 0.133112, 0.110864, 0.108329, 0.094238, 0.100433]"
CCOC(=O)C(C#N)c1c(F)c(F)cc(F)c1F,"[-0.360564, 0.122321, -0.264445, 0.619627, -0.578559, -0.16224, 0.352505, -0.479668, -0.108036, 0.132183, -0.109786, 0.202405, -0.126704, -0.305065, 0.202405, -0.126704, 0.132183, -0.109786, 0.12077, 0.12077, 0.12077, 0.079996, 0.079996, 0.224997, 0.22063]"
CN(CC(=O)Nc1nnc(C(F)F)s1)S(C)(=O)=O,"[-0.225788, -0.269226, -0.174642, 0.599946, -0.510914, -0.403281, 0.339744, -0.355527, -0.225593, 0.011429, 0.40844, -0.22154, -0.22154, 0.069757, 1.268971, -0.564025, -0.665052, -0.665052, 0.11547, 0.11547, 0.11547, 0.149176, 0.149176, 0.395918, 0.097251, 0.221986, 0.221986, 0.221986]"
CNC(=O)Nc1c(OCC[NH2+]C)c(OC)c2occc2c1OC,"[-0.145377, -0.403318, 0.687179, -0.693236, -0.48742, 0.024988, 0.062784, -0.237875, 0.01941, -0.061171, -0.127024, -0.208861, 0.047204, -0.181116, -0.125285, 0.09742, -0.158905, 0.044718, -0.239472, -0.096767, 0.126168, -0.246209, -0.126325, 0.09777, 0.09777, 0.09777, 0.353761, 0.307465, 0.095581, 0.095581, 0.127601, 0.127601, 0.346264, 0.346264, 0.137901, 0.137901, 0.137901, 0.104084, 0.104084, 0.104084, 0.141427, 0.159388, 0.102764, 0.102764, 0.102764]"
[NH3+]C(CO)c1cc(F)c(I)cc1F,"[-0.477349, 0.141916, 0.065265, -0.611452, -0.053133, -0.236076, 0.257396, -0.143623, -0.041226, -0.037289, -0.223221, 0.243569, -0.147386, 0.403231, 0.403231, 0.403231, 0.115806, 0.071163, 0.071163, 0.445045, 0.172909, 0.176831]"
CC(C(=O)c1ccccc1)C(O)COCc1ccccc1,"[-0.338247, -0.130619, 0.447316, -0.496323, -0.053035, -0.097094, -0.099013, -0.065782, -0.099013, -0.097094, 0.215734, -0.646307, 0.000753, -0.310624, 0.024982, 0.068965, -0.155924, -0.094243, -0.115125, -0.094243, -0.155924, 0.119557, 0.119557, 0.119557, 0.099458, 0.116853, 0.116974, 0.114771, 0.116974, 0.116853, 0.045031, 0.387264, 0.071613, 0.071613, 0.069825, 0.069825, 0.109242, 0.105586, 0.105477, 0.105586, 0.109242]"
COc1ccc(S(=O)(=O)N2CC=C(C)C2C(=O)[O-])cc1,"[-0.13374, -0.225378, 0.292432, -0.217279, -0.045402, -0.16419, 1.158778, -0.646007, -0.646007, -0.330062, 0.009677, -0.212887, 0.122802, -0.366104, -0.028162, 0.667628, -0.825597, -0.790496, -0.045402, -0.217279, 0.111185, 0.111185, 0.111185, 0.146806, 0.130298, 0.07687, 0.07687, 0.143308, 0.126052, 0.126052, 0.126052, 0.079705, 0.130298, 0.146806]"
Fc1c([C@H]2N=C(NC(=O)OC)N(C)C2)cccc1,"[-0.156967, 0.242276, -0.069433, 0.145116, -0.644349, 0.502642, -0.492333, 0.764774, -0.675725, -0.262405, -0.129411, -0.182589, -0.211556, -0.075438, -0.108086, -0.123997, -0.072656, -0.230464, 0.070526, 0.398249, 0.11822, 0.11822, 0.11822, 0.105254, 0.105254, 0.105254, 0.087213, 0.087213, 0.106361, 0.109573, 0.109934, 0.141114]"
CC(=O)c1nocc1C(=O)c1sccc1Cl,"[-0.479831, 0.545156, -0.492948, 0.062756, -0.232836, -0.00818, 0.066253, -0.165166, 0.483496, -0.52837, -0.207993, 0.13136, -0.123949, -0.17968, 0.15219, -0.074386, 0.167188, 0.167188, 0.167188, 0.193075, 0.188607, 0.168882]"
Cc1ccccc1CC(C)NS(=O)(=O)C(C)C,"[-0.374897, 0.10501, -0.165382, -0.109658, -0.114629, -0.154789, 0.04927, -0.219348, 0.241349, -0.397994, -0.579435, 1.210995, -0.675671, -0.675671, -0.043225, -0.348528, -0.348528, 0.118618, 0.118618, 0.118618, 0.106445, 0.103982, 0.105935, 0.11045, 0.101506, 0.101506, 0.032055, 0.117271, 0.117271, 0.117271, 0.360652, 0.127991, 0.123824, 0.123824, 0.123824, 0.123824, 0.123824, 0.123824]"
CCCN(CC(F)(F)F)c1c(C[NH2+]C)c(C)nn1C,"[-0.322732, -0.104878, -0.030342, -0.190631, -0.268836, 0.774269, -0.259944, -0.259944, -0.259944, 0.140948, -0.212123, -0.015573, -0.125502, -0.223221, 0.236151, -0.387021, -0.491449, 0.169984, -0.247678, 0.104662, 0.104662, 0.104662, 0.078136, 0.078136, 0.073297, 0.073297, 0.162501, 0.162501, 0.130203, 0.130203, 0.327811, 0.327811, 0.144391, 0.144391, 0.144391, 0.13606, 0.13606, 0.13606, 0.126411, 0.126411, 0.126411]"
S(C1=C(C#N)[C@H](c2c(C)cccc2)[C@@H](C(=O)OC)C(=O)N1)CCC,"[-0.126677, 0.204658, -0.122412, 0.330558, -0.548212, -0.001794, -0.01058, 0.115544, -0.375341, -0.155193, -0.096346, -0.104889, -0.132117, -0.296391, 0.628188, -0.577577, -0.24003, -0.132738, 0.627375, -0.588681, -0.37532, -0.132284, -0.061832, -0.323457, 0.098954, 0.121232, 0.121232, 0.121232, 0.109521, 0.107154, 0.107167, 0.11452, 0.176981, 0.118608, 0.118608, 0.118608, 0.382657, 0.104845, 0.104845, 0.076742, 0.076742, 0.105301, 0.105301, 0.105301]"
CCC(=O)N(c1ccccc1)C1(COC)CC[NH2+]CC1,"[-0.301535, -0.21444, 0.552327, -0.643135, -0.266193, 0.16669, -0.162013, -0.078856, -0.097741, -0.078856, -0.162013, 0.224483, -0.033212, -0.232954, -0.141008, -0.241359, 0.018387, -0.199728, 0.018387, -0.241359, 0.107858, 0.107858, 0.107858, 0.106165, 0.106165, 0.129045, 0.111758, 0.11124, 0.111758, 0.129045, 0.077118, 0.077118, 0.099313, 0.099313, 0.099313, 0.109394, 0.109394, 0.101634, 0.101634, 0.344548, 0.344548, 0.101634, 0.101634, 0.109394, 0.109394]"
c1csc(-c2oncc2CSc2nnnn2C2CCOCC2)c1,"[-0.110886, -0.16923, 0.100401, -0.072171, 0.165351, -0.059354, -0.296073, 0.00656, -0.044133, -0.151395, -0.057139, 0.19701, -0.339732, -0.127347, -0.137166, 0.071186, 0.116849, -0.225593, 0.08232, -0.372314, 0.08232, -0.225593, -0.126837, 0.136721, 0.173201, 0.179503, 0.140703, 0.140703, 0.082643, 0.113341, 0.113341, 0.061319, 0.061319, 0.061319, 0.061319, 0.113341, 0.113341, 0.140856]"
Clc1c(O)cc(N2C(=O)C(C)=C(C)[C@@H]2OCCCl)c(F)c1,"[-0.097438, 0.031172, 0.266802, -0.524224, -0.263145, 0.095011, -0.279411, 0.517238, -0.610314, -0.058058, -0.334227, 0.074693, -0.357254, 0.221234, -0.325184, 0.052075, -0.080656, -0.197315, 0.205764, -0.139262, -0.263507, 0.445245, 0.157882, 0.124621, 0.124621, 0.124621, 0.134408, 0.134408, 0.134408, 0.09303, 0.087306, 0.087306, 0.121785, 0.121785, 0.174577]"
CC(C)C(C)[NH2+]CCn1c(=O)cnc2ccccc12,"[-0.367278, 0.057763, -0.356045, 0.155447, -0.39672, -0.225692, -0.022598, -0.044718, -0.099693, 0.468659, -0.607051, 0.000432, -0.32954, 0.128997, -0.137703, -0.105853, -0.054441, -0.196763, 0.123959, 0.10993, 0.10993, 0.10993, 0.067275, 0.10993, 0.10993, 0.10993, 0.07949, 0.13091, 0.13091, 0.13091, 0.349733, 0.349733, 0.113232, 0.113232, 0.123849, 0.123849, 0.129878, 0.126181, 0.119889, 0.12145, 0.138737]"
COC(=O)C1=C(C(C)C)NC(=O)NC1c1c(F)cccc1Cl,"[-0.127826, -0.231139, 0.614631, -0.618315, -0.319975, 0.233214, 0.056903, -0.357801, -0.357801, -0.445549, 0.714305, -0.744133, -0.46136, 0.188571, -0.160792, 0.279784, -0.152704, -0.236945, -0.033284, -0.189469, 0.137401, -0.090746, 0.111274, 0.111274, 0.111274, 0.074785, 0.113234, 0.113234, 0.113234, 0.113234, 0.113234, 0.113234, 0.358897, 0.372538, 0.070571, 0.15233, 0.121963, 0.138721]"
Cc1csc(=[N+](C)[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)o1,"[-0.414809, 0.327613, -0.325163, 0.143193, 0.311803, -0.072903, -0.232565, 0.24273, -0.24722, 0.054419, -0.198062, 0.054419, -0.198062, 0.054419, -0.198062, -0.24722, -0.24722, -0.180498, 0.154729, 0.154729, 0.154729, 0.235797, 0.142823, 0.142823, 0.142823, 0.098581, 0.098581, 0.059758, 0.078995, 0.078995, 0.059758, 0.078995, 0.078995, 0.059758, 0.078995, 0.078995, 0.098581, 0.098581, 0.098581, 0.098581]"
Fc1c(F)c(F)c2c(c1F)C(=O)N([C@@H](c1ccc(N)cc1)C)C2=O,"[-0.086796, 0.107347, 0.104421, -0.084053, 0.218984, -0.103165, -0.165301, -0.164154, 0.220001, -0.102973, 0.552606, -0.523798, -0.270422, 0.171746, -0.014521, -0.115123, -0.231566, 0.296143, -0.740286, -0.23259, -0.12752, -0.385601, 0.550563, -0.494116, 0.072247, 0.102517, 0.125891, 0.361833, 0.360226, 0.125496, 0.105318, 0.127557, 0.121189, 0.117898]"
Cc1c[nH]cc(C(=O)NC(C)c2cccc(OC(F)F)c2)c1=O,"[-0.348013, -0.023258, 0.009664, -0.192445, 0.079127, -0.264997, 0.586739, -0.688696, -0.425215, 0.182929, -0.386463, 0.068758, -0.167917, -0.061954, -0.239683, 0.290002, -0.36151, 0.601628, -0.23834, -0.23834, -0.258552, 0.383888, -0.683257, 0.120437, 0.120437, 0.120437, 0.141675, 0.370044, 0.150914, 0.333095, 0.066713, 0.119615, 0.119615, 0.119615, 0.119539, 0.11421, 0.136594, 0.081769, 0.1412]"
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1nc[nH]n1,"[-0.589258, 0.633141, -0.350514, 0.156971, -0.127537, 0.163653, 0.094279, -0.341963, -0.139578, -0.171938, -0.182811, -0.119279, -0.126718, -0.119279, -0.182811, -0.454838, 0.500808, -0.587517, 0.17201, -0.095362, -0.471062, 0.140008, 0.140008, 0.115391, 0.115391, 0.195943, 0.079461, 0.079461, 0.066454, 0.066454, 0.069073, 0.069073, 0.066454, 0.066454, 0.079461, 0.079461, 0.379519, 0.156098, 0.375439]"
Cc1noc(C)c1CCCNC(=O)c1c(C)[nH]n(CC(C)C)c1=O,"[-0.384645, 0.249349, -0.408625, -0.103089, 0.260552, -0.40373, -0.144036, -0.116678, -0.154101, 0.037711, -0.406492, 0.604012, -0.709189, -0.403854, 0.325787, -0.413944, -0.234092, -0.076422, -0.079361, 0.106054, -0.364096, -0.36076, 0.468986, -0.680572, 0.142269, 0.142269, 0.142269, 0.146597, 0.146597, 0.146597, 0.091089, 0.091089, 0.087338, 0.087338, 0.06903, 0.06903, 0.310727, 0.154618, 0.154618, 0.154618, 0.376735, 0.098238, 0.098238, 0.049449, 0.105413, 0.105413, 0.105413, 0.105413, 0.105413, 0.105413]"
COc1c(Cl)cc(C)c2c1NC(=O)C(CC#N)C2,"[-0.132465, -0.254404, 0.08034, 0.061844, -0.107997, -0.240299, 0.134345, -0.368729, -0.043512, 0.099765, -0.391566, 0.579176, -0.638035, -0.08099, -0.211823, 0.409766, -0.59677, -0.170307, 0.104528, 0.104528, 0.104528, 0.134345, 0.124485, 0.124485, 0.124485, 0.364443, 0.131016, 0.170742, 0.170742, 0.106667, 0.106667]"
OC1CCCN2CC3CC(C[NH+]4CCCCC34)C12,"[-0.658446, 0.215282, -0.198264, -0.146779, -0.029642, -0.288948, -0.037501, -0.0555, -0.206746, -0.046865, -0.039099, -0.11861, -0.031169, -0.145488, -0.120504, -0.185095, 0.124129, 0.0549, 0.436209, 0.042528, 0.086091, 0.082438, 0.085807, 0.077281, 0.063688, 0.077238, 0.078465, 0.072964, 0.06283, 0.096116, 0.110841, 0.064139, 0.110745, 0.116918, 0.330528, 0.101803, 0.10066, 0.083205, 0.091384, 0.080628, 0.078298, 0.097828, 0.115701, 0.110799, 0.059213]"
s1ncc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SC)nc12,"[0.158274, -0.452231, 0.051216, 0.016791, -0.115366, 0.2517, -0.377494, 0.112254, 0.076665, -0.632817, 0.112254, -0.613656, 0.100425, -0.588733, 0.255215, 0.002747, -0.343732, -0.479836, 0.090725, 0.155908, 0.0945, 0.069084, 0.064872, 0.064872, 0.445709, 0.069084, 0.442121, 0.070298, 0.441031, 0.152706, 0.152706, 0.152706]"
O=C([O-])C1(Cc2ccccc2)CC(c2ccccc2)OC1=O,"[-0.780533, 0.684828, -0.786206, -0.094973, -0.18934, 0.110601, -0.149924, -0.097568, -0.111362, -0.097568, -0.149924, -0.231182, 0.18685, 0.034376, -0.143988, -0.093339, -0.111836, -0.093339, -0.143988, -0.314185, 0.619482, -0.611984, 0.098273, 0.098273, 0.109857, 0.106662, 0.105959, 0.106662, 0.109857, 0.106757, 0.106757, 0.072426, 0.111585, 0.107245, 0.105959, 0.107245, 0.111585]"
Brc1nnnn1-c1ccc2c(c1)OCCO2,"[0.05401, 0.232012, -0.355731, -0.08932, -0.122054, 0.08585, 0.145479, -0.16429, -0.167895, 0.153651, 0.168257, -0.271163, -0.253079, 0.013463, 0.017992, -0.257983, 0.123377, 0.150328, 0.139964, 0.099282, 0.099282, 0.099282, 0.099282]"
CCC(C(=O)[O-])C1C(=O)[NH+]=C(Cc2ccc(OC)cc2)N=C1C,"[-0.324964, -0.100857, -0.11291, 0.709329, -0.833956, -0.820896, -0.255147, 0.620039, -0.456236, -0.391987, 0.563967, -0.307622, 0.074705, -0.123935, -0.221623, 0.26716, -0.248257, -0.126274, -0.221623, -0.123935, -0.495333, 0.513889, -0.453749, 0.104871, 0.104871, 0.104871, 0.081182, 0.081182, 0.091857, 0.230058, 0.383134, 0.162707, 0.162707, 0.125754, 0.131975, 0.106642, 0.106642, 0.106642, 0.131975, 0.125754, 0.175796, 0.175796, 0.175796]"
COC(=O)CC(NC(C)=O)C(Cl)(Cl)Cl,"[-0.126572, -0.257812, 0.650963, -0.617042, -0.35343, 0.10878, -0.441421, 0.663621, -0.491189, -0.686008, 0.255128, -0.105888, -0.105888, -0.105888, 0.114913, 0.114913, 0.114913, 0.163895, 0.163895, 0.098303, 0.359009, 0.160936, 0.160936, 0.160936]"
s1nc(SC)c(C#N)c1NN=Cc1cc(OC)c(OC)cc1,"[0.141194, -0.464895, 0.205378, -0.021568, -0.341731, -0.212401, 0.35862, -0.554394, 0.167454, -0.158674, -0.187679, 0.035896, 0.040157, -0.242085, 0.147231, -0.248024, -0.129499, 0.160455, -0.181327, -0.135926, -0.210327, -0.114599, 0.168213, 0.141124, 0.141769, 0.353964, 0.13546, 0.141225, 0.099616, 0.093236, 0.102812, 0.105731, 0.105956, 0.115443, 0.134238, 0.107959]"
Cc1ccc(-n2nnc(C(=O)n3nc(C)cc3C)c2C)cc1,"[-0.378058, 0.167022, -0.138943, -0.163365, 0.122172, 0.075763, -0.161251, -0.258414, -0.084103, 0.537984, -0.547915, -0.007021, -0.465418, 0.323328, -0.394561, -0.350174, 0.247145, -0.398962, 0.194144, -0.399888, -0.153537, -0.142573, 0.122935, 0.122935, 0.122935, 0.124059, 0.136624, 0.139813, 0.139813, 0.139813, 0.180146, 0.141111, 0.141111, 0.141111, 0.154511, 0.154511, 0.154511, 0.136624, 0.124059]"
CN(CC(O)c1ccc(O)cc1)c1ccc(C[NH3+])o1,"[-0.212273, -0.17298, -0.078061, 0.210128, -0.628482, -0.016921, -0.113053, -0.241669, 0.328877, -0.587384, -0.241669, -0.113053, 0.312186, -0.348803, -0.220822, 0.123133, -0.02674, -0.445371, -0.220395, 0.104236, 0.104236, 0.104236, 0.088499, 0.088499, 0.040246, 0.432043, 0.109736, 0.13485, 0.476649, 0.13485, 0.109736, 0.161661, 0.160197, 0.123504, 0.123504, 0.39889, 0.39889, 0.39889]"
CN(Cc1ccc(F)cc1)C(=O)COC(=O)C(C)(C)C#N,"[-0.234148, -0.122929, -0.069825, 0.053702, -0.109129, -0.234013, 0.297166, -0.172987, -0.234013, -0.109129, 0.506844, -0.633282, -0.077748, -0.232718, 0.592705, -0.566126, 0.078956, -0.379508, -0.379508, 0.325749, -0.494784, 0.120623, 0.120623, 0.120623, 0.095173, 0.095173, 0.114823, 0.148113, 0.148113, 0.114823, 0.135581, 0.135581, 0.140912, 0.140912, 0.140912, 0.140912, 0.140912, 0.140912]"
Cc1noc(C(C)[NH2+]Cc2cccc(Cl)c2)c1C(=O)[O-],"[-0.386363, 0.302047, -0.358932, -0.047826, 0.184671, 0.140326, -0.390384, -0.254415, -0.048959, 0.0958, -0.152251, -0.069171, -0.165421, 0.160731, -0.143595, -0.202446, -0.284565, 0.710252, -0.702063, -0.756183, 0.144188, 0.144188, 0.144188, 0.136556, 0.134631, 0.134631, 0.134631, 0.328556, 0.328556, 0.11746, 0.11746, 0.123563, 0.119909, 0.135884, 0.12435]"
C=C1C[C@H](C(=O)OCC)N(C(=O)OCc2ccccc2)C1,"[-0.41808, 0.161928, -0.204115, -0.002578, 0.582577, -0.58714, -0.290274, 0.122078, -0.364191, -0.237848, 0.681109, -0.679244, -0.297078, 0.03011, 0.064923, -0.145668, -0.096532, -0.099729, -0.096532, -0.145668, -0.061231, 0.148225, 0.148225, 0.122189, 0.122189, 0.110344, 0.075767, 0.075767, 0.119893, 0.119893, 0.119893, 0.090125, 0.090125, 0.115444, 0.108237, 0.105083, 0.108237, 0.115444, 0.094051, 0.094051]"
COc1c(Br)cccc1C1(C)CCC[NH2+]1,"[-0.131898, -0.24497, 0.177414, 0.005333, -0.1005, -0.12684, -0.082419, -0.12362, -0.078493, 0.290654, -0.42644, -0.205775, -0.141649, 0.001629, -0.245038, 0.103053, 0.109649, 0.097985, 0.135584, 0.121482, 0.124747, 0.132657, 0.134617, 0.134972, 0.099161, 0.113113, 0.104347, 0.087107, 0.107325, 0.109121, 0.353137, 0.364553]"
O=c1n(C)c(=O)c2nc([C@]34[C@@H]5C[C@H](C3)C[C@H](C4)C5)[nH]c2n1C,"[-0.651639, 0.596055, -0.174849, -0.20189, 0.4962, -0.641764, -0.113147, -0.500222, 0.340301, 0.036179, -0.006561, -0.194242, 0.037103, -0.209019, -0.18912, 0.037103, -0.209019, -0.194242, -0.340536, 0.275426, -0.131931, -0.203805, 0.124199, 0.124199, 0.124199, 0.06556, 0.080255, 0.080255, 0.056604, 0.086356, 0.086356, 0.076784, 0.076784, 0.056604, 0.086356, 0.086356, 0.080255, 0.080255, 0.371284, 0.133652, 0.133652, 0.133652]"
O=C(NCC(=O)N1CCCS1(=O)=O)OCc1ccccc1,"[-0.690496, 0.737709, -0.43744, -0.114738, 0.573716, -0.622038, -0.336995, -0.022267, -0.111908, -0.333872, 1.258246, -0.63935, -0.642294, -0.317274, 0.037992, 0.066595, -0.145595, -0.096444, -0.111438, -0.091299, -0.155045, 0.360059, 0.130416, 0.148578, 0.095654, 0.113483, 0.124223, 0.101086, 0.19266, 0.208481, 0.08701, 0.085882, 0.110951, 0.10908, 0.107001, 0.104594, 0.115079]"
CCN(CC)C(=O)NC1C=C2c3cccc4c3=C(CN=4)CC2[NH+](C)C1,"[-0.358631, 0.025371, -0.213946, 0.025371, -0.358631, 0.631955, -0.730694, -0.479944, 0.166387, -0.178815, 0.001476, 0.061967, -0.157748, -0.03437, -0.193612, 0.265115, -0.107655, 0.144276, -0.066655, -0.581472, -0.23798, 0.08756, 0.012667, -0.24599, -0.106694, 0.110993, 0.110993, 0.110993, 0.079454, 0.079454, 0.079454, 0.079454, 0.110993, 0.110993, 0.110993, 0.332426, 0.086155, 0.134717, 0.120367, 0.115498, 0.123144, 0.141546, 0.141546, 0.138551, 0.138551, 0.130419, 0.337402, 0.149417, 0.149417, 0.149417, 0.129172, 0.129172]"
FC(=C)CN(C(=O)[C@]1(c2cc3c(cc2)OCCO3)[C@H](C[NH3+])C1)C,"[-0.165848, 0.329213, -0.509196, -0.135167, -0.099912, 0.479044, -0.633169, -0.032469, 0.058923, -0.242343, 0.149626, 0.140383, -0.187329, -0.148148, -0.271452, 0.019821, 0.020796, -0.270265, -0.064736, 0.041127, -0.442643, -0.281261, -0.229036, 0.178058, 0.179336, 0.129514, 0.111177, 0.136996, 0.136693, 0.114199, 0.105275, 0.08402, 0.101519, 0.084357, 0.111742, 0.099863, 0.089787, 0.400711, 0.391764, 0.400129, 0.140395, 0.135445, 0.118422, 0.125208, 0.09943]"
O=C(OCC)C(=C(/OCC)O)/C=N/c1nc(-c2cnccc2)ncc1,"[-0.628125, 0.663335, -0.300588, 0.126101, -0.361971, -0.402825, 0.548571, -0.250636, 0.099346, -0.355981, -0.48847, 0.209727, -0.491486, 0.434482, -0.474455, 0.393126, -0.048408, 0.095102, -0.417841, 0.11395, -0.135181, -0.048932, -0.483165, 0.165042, -0.269709, 0.074462, 0.073383, 0.122094, 0.117593, 0.116915, 0.104625, 0.090158, 0.118643, 0.122466, 0.122246, 0.484508, 0.082982, 0.083988, 0.09475, 0.130033, 0.11743, 0.103444, 0.14927]"
CS(=O)(=O)c1c(F)ccc(N2CCOCC2)c1C#N,"[-0.562817, 1.235581, -0.66928, -0.66928, -0.238551, 0.296531, -0.132996, -0.158944, -0.111158, 0.162288, -0.219786, -0.06743, 0.051471, -0.361135, 0.051471, -0.06743, -0.008171, 0.310797, -0.480115, 0.223699, 0.223699, 0.223699, 0.176281, 0.154049, 0.087818, 0.087818, 0.071565, 0.071565, 0.071565, 0.071565, 0.087818, 0.087818]"
COCC(=O)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1,"[-0.134353, -0.28875, -0.087255, 0.58015, -0.622607, -0.418996, 0.258094, -0.191113, -0.096674, -0.035172, 0.335792, -0.559748, 0.161175, -0.16518, -0.10912, -0.095518, -0.185869, 0.106977, -0.215284, 0.535619, -0.226461, -0.22626, -0.09749, -0.194097, 0.09767, 0.09767, 0.09767, 0.109856, 0.109856, 0.35901, 0.134919, 0.123056, 0.130459, 0.106751, 0.111397, 0.137534, 0.098313, 0.123056, 0.134919]"
N#CCc1c(F)cc(F)c(Br)c1F,"[-0.547281, 0.389379, -0.203674, -0.136705, 0.303547, -0.137735, -0.359591, 0.320574, -0.133434, -0.168172, -0.042062, 0.254759, -0.121712, 0.187499, 0.187499, 0.20711]"
CCn1c(NC(=O)c2ncoc2C)nc2cc(C)ccc12,"[-0.355683, 0.026304, -0.120173, 0.467119, -0.43996, 0.600371, -0.60883, -0.089525, -0.451554, 0.234436, -0.175266, 0.284904, -0.427801, -0.618513, 0.158487, -0.23821, 0.150463, -0.370156, -0.170672, -0.174967, 0.076308, 0.117289, 0.117289, 0.117289, 0.100142, 0.100142, 0.337815, 0.164977, 0.158209, 0.158209, 0.158209, 0.127741, 0.116214, 0.116214, 0.116214, 0.113037, 0.123928]"
O=C(NN)c1nnn(CCc2ccccc2)c1C(=O)NN,"[-0.59621, 0.499789, -0.211014, -0.574231, -0.0105, -0.267932, -0.128622, 0.171656, -0.038499, -0.20038, 0.108635, -0.156225, -0.098546, -0.112433, -0.098546, -0.156225, -0.029599, 0.491194, -0.635936, -0.206852, -0.570168, 0.32762, 0.315849, 0.315849, 0.104637, 0.104637, 0.093872, 0.093872, 0.115125, 0.106852, 0.106591, 0.106852, 0.115125, 0.283575, 0.315095, 0.315095]"
CCOC(=O)C1CC(C#N)C(O)C1NC(=O)OC(C)(C)C,"[-0.374919, 0.123429, -0.291516, 0.606546, -0.530439, -0.17613, -0.157755, -0.073853, 0.361393, -0.562182, 0.195339, -0.634775, 0.093093, -0.48771, 0.759632, -0.681108, -0.387629, 0.453641, -0.430591, -0.430591, -0.430591, 0.120665, 0.120665, 0.120665, 0.077587, 0.077587, 0.13156, 0.116102, 0.116102, 0.154415, 0.081413, 0.374355, 0.081982, 0.360631, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776]"
Cc1cc2c(cnc3nc(C(F)(F)F)nn23)c(=O)n1N(C)C,"[-0.424918, 0.330904, -0.336177, 0.239542, -0.204528, 0.182487, -0.440372, 0.447432, -0.51013, 0.144693, 0.744683, -0.230198, -0.235406, -0.238145, -0.29834, 0.080766, 0.499176, -0.625146, -0.070459, -0.011163, -0.267132, -0.265851, 0.160657, 0.160657, 0.160657, 0.166799, 0.128771, 0.118458, 0.118458, 0.118458, 0.118458, 0.118458, 0.118458]"
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N(C)C)c(C)c1,"[-0.385452, 0.207377, -0.164603, -0.059703, -0.20422, 1.219431, -0.596687, -0.64046, -0.524939, 0.14068, -0.147224, -0.094311, 0.703744, -0.831605, -0.806933, 0.072381, -0.424608, 0.244566, -0.16812, -0.221864, -0.220246, 0.197827, -0.39515, -0.223947, 0.125457, 0.130445, 0.129914, 0.128223, 0.120606, 0.33384, 0.11805, 0.089947, 0.095075, 0.115943, 0.108096, 0.109262, 0.110623, 0.077656, 0.134966, 0.131714, 0.134651, 0.129599]"
O=C([O-])COc1ccc(C2C(=O)Oc3ccc(O)cc32)cc1,"[-0.820322, 0.716507, -0.82298, -0.0821, -0.264841, 0.265432, -0.220544, -0.120983, 0.064371, -0.189757, 0.635798, -0.573023, -0.289425, 0.16825, -0.165345, -0.244459, 0.321256, -0.576452, -0.243489, 0.002985, -0.120983, -0.220544, 0.09589, 0.09589, 0.135511, 0.121571, 0.172075, 0.142399, 0.148966, 0.467583, 0.143678, 0.121571, 0.135511]"
CCN(CC)C(=O)c1c(-c2ccccc2)nc2sccn2c1=O,"[-0.353, 0.028459, -0.149016, 0.028459, -0.353, 0.516823, -0.657497, -0.321911, 0.278461, 0.015375, -0.113202, -0.090766, -0.081848, -0.090766, -0.113202, -0.48904, 0.292105, 0.124168, -0.198183, -0.000638, -0.083997, 0.52088, -0.62466, 0.111072, 0.111072, 0.111072, 0.078171, 0.078171, 0.078171, 0.078171, 0.111072, 0.111072, 0.111072, 0.112457, 0.1138, 0.106597, 0.1138, 0.112457, 0.214853, 0.16292]"
COC(=O)CC(C#N)(CC(=O)OC)c1ccccc1,"[-0.130758, -0.254555, 0.656532, -0.586326, -0.357928, 0.130967, 0.326223, -0.52631, -0.357928, 0.656532, -0.586326, -0.254555, -0.130758, 0.036087, -0.142922, -0.082767, -0.101198, -0.082767, -0.142922, 0.114297, 0.114297, 0.114297, 0.16758, 0.16758, 0.16758, 0.16758, 0.114297, 0.114297, 0.114297, 0.122178, 0.11005, 0.111119, 0.11005, 0.122178]"
C=CCn1c(SCC(=O)N(C)[C@@H]2CCCC[C@@H]2C)nnc1C1CC1,"[-0.311484, -0.05785, -0.026114, -0.075145, 0.21033, -0.033574, -0.28463, 0.546451, -0.666818, -0.12813, -0.217423, 0.090069, -0.176982, -0.12084, -0.127593, -0.155171, 0.019652, -0.361417, -0.378415, -0.411509, 0.288465, -0.099449, -0.210253, -0.210253, 0.141809, 0.141809, 0.102865, 0.111197, 0.111197, 0.155812, 0.155812, 0.113693, 0.113693, 0.113693, 0.061761, 0.084001, 0.084001, 0.072076, 0.072076, 0.071365, 0.071365, 0.071425, 0.071425, 0.05496, 0.107881, 0.107881, 0.107881, 0.121203, 0.119301, 0.119301, 0.119301, 0.119301]"
S1(=O)(=O)NC(=O)CC12c1c(cccc1)-c1c2cccc1,"[1.192733, -0.586421, -0.586421, -0.568593, 0.650324, -0.63209, -0.337432, -0.037306, -0.003072, 0.025607, -0.12913, -0.087119, -0.094894, -0.124148, 0.025607, -0.003072, -0.124148, -0.094894, -0.087119, -0.12913, 0.439986, 0.176807, 0.176807, 0.121122, 0.112947, 0.113187, 0.121303, 0.121303, 0.113187, 0.112947, 0.121122]"
CC(Cn1cccn1)OC(=O)C(c1ccccc1F)[NH+]1CCOCC1,"[-0.39933, 0.241572, -0.139391, 0.185635, -0.077051, -0.226216, 0.00459, -0.43975, -0.286071, 0.584865, -0.537644, -0.070114, -0.092582, -0.113796, -0.095705, -0.044142, -0.219785, 0.263139, -0.148619, -0.01022, -0.088894, 0.054211, -0.325389, 0.054211, -0.088894, 0.133419, 0.133419, 0.133419, 0.059325, 0.126664, 0.126664, 0.145388, 0.138065, 0.129826, 0.161661, 0.13947, 0.115751, 0.121193, 0.155672, 0.315063, 0.136572, 0.136572, 0.08352, 0.08352, 0.08352, 0.08352, 0.136572, 0.136572]"
S1C(CC23CC4CC(C2)CC(C3)C4)N(CC[NH+](C)C)C(=O)C1,"[-0.152264, 0.116693, -0.250304, 0.153792, -0.210088, 0.044218, -0.19166, 0.043537, -0.219925, -0.191718, 0.044667, -0.210411, -0.193455, -0.178518, -0.045127, -0.081756, 0.088767, -0.245645, -0.251251, 0.565363, -0.650257, -0.284047, 0.085998, 0.087631, 0.097913, 0.075821, 0.076538, 0.046376, 0.071218, 0.071365, 0.046383, 0.081672, 0.079164, 0.070393, 0.070401, 0.045031, 0.076529, 0.0787, 0.071074, 0.071858, 0.112875, 0.100032, 0.117274, 0.12821, 0.329824, 0.142713, 0.144248, 0.15061, 0.150438, 0.143777, 0.153886, 0.159313, 0.162121]"
COCC(=O)NC1(Cc2cc(-c3ccc(OC)cc3)on2)COC1,"[-0.130098, -0.290958, -0.08186, 0.573672, -0.641953, -0.459985, 0.254701, -0.262848, 0.258407, -0.353327, 0.219102, -0.025979, -0.089829, -0.216981, 0.274046, -0.235703, -0.127559, -0.237236, -0.080199, -0.07315, -0.363065, -0.020599, -0.376957, -0.014416, 0.096524, 0.096524, 0.096524, 0.106489, 0.106489, 0.352894, 0.136547, 0.136547, 0.188748, 0.122129, 0.136862, 0.107498, 0.107498, 0.107498, 0.136862, 0.122129, 0.086253, 0.086253, 0.086253, 0.086253]"
S1C2=[N+](c3c(C)cccc3)CC(O)(c3ccccc3)N2CC1,"[0.038157, 0.256789, -0.093423, 0.086796, 0.103719, -0.377119, -0.14531, -0.08222, -0.093311, -0.161615, -0.121947, 0.408354, -0.605127, -0.042608, -0.119254, -0.091813, -0.092007, -0.090148, -0.122083, -0.205044, 0.013434, -0.146651, 0.119793, 0.132565, 0.134389, 0.118026, 0.115816, 0.117472, 0.139569, 0.149766, 0.131946, 0.450558, 0.117719, 0.113896, 0.111152, 0.114444, 0.114044, 0.106492, 0.109972, 0.139342, 0.145473]"
ClCCN(N=O)C(=O)Nc1c(C)cccc1C,"[-0.189697, -0.053204, -0.076319, -0.059872, 0.129694, -0.33631, 0.634813, -0.642346, -0.415393, 0.079115, 0.088789, -0.369643, -0.168614, -0.0892, -0.167373, 0.085107, -0.368236, 0.117264, 0.121641, 0.118643, 0.112478, 0.380118, 0.125423, 0.113257, 0.127042, 0.111728, 0.106259, 0.114733, 0.121334, 0.12031, 0.12846]"
Cc1c(N(C)C(=O)C[NH2+]C2CC2)c2ccccc2n1C,"[-0.379489, 0.13166, -0.05173, -0.100202, -0.230769, 0.504423, -0.633162, -0.163434, -0.164962, 0.101698, -0.256319, -0.256319, -0.064137, -0.138608, -0.135712, -0.118521, -0.195608, 0.102484, -0.02084, -0.213835, 0.135072, 0.135072, 0.135072, 0.125816, 0.125816, 0.125816, 0.165283, 0.165283, 0.359087, 0.359087, 0.118117, 0.131827, 0.131827, 0.131827, 0.131827, 0.114251, 0.103397, 0.106273, 0.123378, 0.119753, 0.119753, 0.119753]"
[O-]C(=O)CC/C(=C/Cc1c(OC)c(C(=O)N)c2c(c1O)C(=O)OC2)C,"[-0.844988, 0.750142, -0.860257, -0.275457, -0.148765, 0.142001, -0.212891, -0.117184, -0.108901, 0.218631, -0.243135, -0.131874, -0.225274, 0.658541, -0.714915, -0.677162, 0.087332, -0.282345, 0.32553, -0.459952, 0.61319, -0.608233, -0.306722, 0.017008, -0.367873, 0.095639, 0.110721, 0.076542, 0.081884, 0.092804, 0.09398, 0.090696, 0.117498, 0.093433, 0.104378, 0.394516, 0.395722, 0.439773, 0.121312, 0.120081, 0.113403, 0.116182, 0.114991]"
O=C(Cc1ccsc1)N1CCCC1(CO)CC1CC1,"[-0.661472, 0.543463, -0.293618, 0.121945, -0.18522, -0.193753, 0.076771, -0.270146, -0.212847, -0.012929, -0.13613, -0.187544, 0.210629, 0.065987, -0.59288, -0.216016, 0.010938, -0.249938, -0.249938, 0.130423, 0.130423, 0.139683, 0.161912, 0.169951, 0.071051, 0.071051, 0.085198, 0.085198, 0.089071, 0.089071, 0.054087, 0.054087, 0.425875, 0.086554, 0.086554, 0.068886, 0.108406, 0.108406, 0.108406, 0.108406]"
CCOC(=O)CC(C)CNC(=O)Nc1cccnc1Br,"[-0.365584, 0.127542, -0.309288, 0.66944, -0.628791, -0.335738, 0.070854, -0.368217, 0.006511, -0.449798, 0.695884, -0.695165, -0.462605, 0.179777, -0.118519, -0.133474, 0.094012, -0.405069, 0.160779, -0.118934, 0.118557, 0.118557, 0.118557, 0.068536, 0.068536, 0.136306, 0.136306, 0.057567, 0.110273, 0.110273, 0.110273, 0.07457, 0.07457, 0.358615, 0.350962, 0.141853, 0.134012, 0.098059]"
Cc1nc(C(=O)N2C(C)COC(c3ccccc3)C2C)ccc1C#N,"[-0.424187, 0.334515, -0.424528, 0.157265, 0.475575, -0.638416, -0.20006, 0.13762, -0.390488, 0.013086, -0.332434, 0.108215, 0.040842, -0.144697, -0.093805, -0.108074, -0.093805, -0.144697, 0.119935, -0.394993, -0.167409, -0.02257, -0.062757, 0.333181, -0.495244, 0.146432, 0.146432, 0.146432, 0.064324, 0.121398, 0.121398, 0.121398, 0.082601, 0.082601, 0.064018, 0.111682, 0.107208, 0.103928, 0.107208, 0.111682, 0.082491, 0.124041, 0.124041, 0.124041, 0.168533, 0.156039]"
CCC(CC)N(CCO)S(=O)(=O)c1sc(=O)[nH]c1C,"[-0.323664, -0.131252, 0.129175, -0.138138, -0.316022, -0.343554, -0.039419, 0.108655, -0.63354, 1.177779, -0.62854, -0.625741, -0.354247, 0.032881, 0.514461, -0.597058, -0.373435, 0.345758, -0.417837, 0.10381, 0.10381, 0.10381, 0.077849, 0.077849, 0.062295, 0.077849, 0.077849, 0.10381, 0.10381, 0.10381, 0.090937, 0.090937, 0.05486, 0.05486, 0.438152, 0.416764, 0.156893, 0.156893, 0.156893]"
CCCCC(O)(CC(=O)[O-])c1ccc(Cl)s1,"[-0.326269, -0.07119, -0.122964, -0.213504, 0.359018, -0.644008, -0.394309, 0.738725, -0.770445, -0.833758, -0.05851, -0.140069, -0.190073, 0.042692, -0.0805, 0.043265, 0.096432, 0.096432, 0.096432, 0.064893, 0.064893, 0.068732, 0.068732, 0.088218, 0.088218, 0.369636, 0.134494, 0.134494, 0.134645, 0.155648]"
CC1CCCC(NC(=O)C(c2ccccc2)[NH+](C)C)C1,"[-0.36739, 0.087703, -0.1613, -0.123658, -0.185503, 0.177995, -0.415404, 0.534559, -0.637943, -0.069263, 0.041202, -0.133177, -0.092518, -0.083951, -0.092518, -0.133177, 0.065115, -0.241685, -0.241685, -0.220255, 0.102107, 0.102107, 0.102107, 0.045638, 0.071642, 0.071642, 0.070706, 0.070706, 0.084062, 0.084062, 0.054095, 0.337256, 0.158882, 0.120278, 0.113354, 0.108863, 0.113354, 0.120278, 0.335246, 0.142299, 0.142299, 0.142299, 0.142299, 0.142299, 0.142299, 0.086335, 0.086335]"
Cn1cc(C2CC2)c2c(N)ccc(Br)c12,"[-0.221448, 0.031301, -0.14855, -0.03463, -0.020263, -0.235806, -0.235806, -0.149774, 0.279094, -0.6902, -0.276332, -0.147188, -0.018064, -0.147093, 0.072468, 0.114236, 0.114236, 0.114236, 0.138068, 0.082672, 0.112946, 0.112946, 0.112946, 0.112946, 0.339925, 0.339925, 0.127779, 0.119431]"
Ic1ccnc(N2CCOCC2)n1,"[-0.101632, 0.235314, -0.28583, 0.235314, -0.495497, 0.498167, -0.125257, -0.066987, 0.040884, -0.346879, 0.040884, -0.066987, -0.495497, 0.155803, 0.108203, 0.090117, 0.090117, 0.077383, 0.077383, 0.077383, 0.077383, 0.090117, 0.090117]"
O=C1CC(C2N=CC(c3cccs3)=N2)CN1c1cccc(F)c1,"[-0.638838, 0.572346, -0.30821, -0.003087, 0.214422, -0.412412, 0.080844, 0.222513, -0.063988, -0.126533, -0.113724, -0.156741, 0.081677, -0.472166, -0.058704, -0.168352, 0.229094, -0.224792, -0.036058, -0.258577, 0.317875, -0.167144, -0.325181, 0.139851, 0.139851, 0.0928, 0.113062, 0.145474, 0.151757, 0.134513, 0.172667, 0.090625, 0.090625, 0.130504, 0.114685, 0.146098, 0.153222]"
O=C(OC)c1cc2c([nH]c([C@@H](O)C)c2[C@@H](O)C)cc1,"[-0.639191, 0.599371, -0.245834, -0.128223, -0.116477, -0.125893, -0.03125, 0.190373, -0.318023, 0.089007, 0.273146, -0.643054, -0.41619, -0.189508, 0.30347, -0.647236, -0.414256, -0.188795, -0.112004, 0.111149, 0.111149, 0.111149, 0.118889, 0.364487, 0.057466, 0.439785, 0.126626, 0.126626, 0.126626, 0.048257, 0.410217, 0.120757, 0.120757, 0.120757, 0.137103, 0.108767]"
COC(=O)C1CC(C#N)CN1C(=O)OC(C)(C)C,"[-0.12999, -0.249971, 0.586379, -0.574001, -0.013293, -0.183843, -0.006834, 0.353458, -0.56074, -0.046865, -0.234376, 0.697158, -0.6573, -0.343419, 0.456143, -0.432869, -0.432869, -0.432869, 0.115535, 0.115535, 0.115535, 0.10497, 0.129073, 0.129073, 0.154093, 0.101142, 0.101142, 0.126667, 0.126667, 0.126667, 0.126667, 0.126667, 0.126667, 0.126667, 0.126667, 0.126667]"
O=C(OC(c1ccccc1)c1ccccn1)C1CCCO1,"[-0.573663, 0.584892, -0.296883, 0.101375, 0.032327, -0.140109, -0.089537, -0.103658, -0.089537, -0.140109, 0.209051, -0.175785, -0.020464, -0.149021, 0.108457, -0.437708, 0.070465, -0.170912, -0.150721, 0.080089, -0.363707, 0.083, 0.112808, 0.110216, 0.108109, 0.110216, 0.112808, 0.136616, 0.11933, 0.128022, 0.091682, 0.106975, 0.099843, 0.099843, 0.088939, 0.088939, 0.058908, 0.058908]"
Oc1c(C([NH3+])Cc2ccc(O)cc2)c(O)cc(O)c1,"[-0.496488, 0.346873, -0.284543, 0.20844, -0.473223, -0.238064, 0.054051, -0.122675, -0.250436, 0.327816, -0.58722, -0.229875, -0.135467, 0.338968, -0.523939, -0.462172, 0.39818, -0.567146, -0.453437, 0.455025, 0.068472, 0.393312, 0.378701, 0.379463, 0.106017, 0.107783, 0.116606, 0.139163, 0.476144, 0.127268, 0.115557, 0.475708, 0.171349, 0.478889, 0.1609]"
O=C1NC2C(=O)CC(C3CC3)=NC2=C1c1ccccc1F,"[-0.682858, 0.553399, -0.424906, -0.032097, 0.52471, -0.524107, -0.38267, 0.360295, -0.112001, -0.217611, -0.217611, -0.406995, 0.188451, -0.166479, -0.021715, -0.110078, -0.12325, -0.062828, -0.233035, 0.25138, -0.15348, 0.369404, 0.163912, 0.185136, 0.185136, 0.122572, 0.117714, 0.117714, 0.117714, 0.117714, 0.116123, 0.114598, 0.116151, 0.149596]"
CC[NH2+]C1CCN(c2cccc(Cl)c2F)C1=O,"[-0.357675, 0.050271, -0.204005, 0.025378, -0.206822, -0.027189, -0.116779, 0.089817, -0.170329, -0.077298, -0.148609, 0.041001, -0.101034, 0.146044, -0.126133, 0.479228, -0.56868, 0.122952, 0.122952, 0.122952, 0.10489, 0.10489, 0.355969, 0.355969, 0.147527, 0.120999, 0.120999, 0.098239, 0.098239, 0.127538, 0.126345, 0.142356]"
CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1ccccn1,"[-0.366176, 0.123495, -0.283871, 0.627535, -0.581616, -0.24752, 0.407628, -0.438052, -0.477171, 0.272844, -0.194021, 0.492918, -0.594258, -0.258781, -0.101447, -0.210547, -0.043909, 0.234343, -0.174269, -0.020037, -0.150481, 0.109888, -0.441165, 0.120088, 0.120088, 0.120088, 0.074324, 0.074324, 0.142772, 0.155653, 0.155653, 0.155653, 0.11891, 0.11891, 0.085304, 0.085304, 0.113475, 0.113475, 0.095502, 0.122884, 0.119881, 0.129692, 0.092688]"
CCN(c1ccccc1)c1c(C[NH2+]C)c(C)nn1C,"[-0.357326, 0.023423, -0.211114, 0.189937, -0.206122, -0.076941, -0.145969, -0.076941, -0.206122, 0.152189, -0.206259, -0.005701, -0.144844, -0.207735, 0.238368, -0.390702, -0.475208, 0.138906, -0.24677, 0.115266, 0.115266, 0.115266, 0.087284, 0.087284, 0.117168, 0.107051, 0.103709, 0.107051, 0.117168, 0.123009, 0.123009, 0.339419, 0.339419, 0.139742, 0.139742, 0.139742, 0.136452, 0.136452, 0.136452, 0.129661, 0.129661, 0.129661]"
Cn1c(=O)c2nc(NCCC[NH3+])n(C)c2n(C)c1=O,"[-0.194582, -0.189992, 0.494468, -0.64864, -0.107799, -0.58615, 0.438638, -0.441444, 0.042088, -0.191298, 0.055465, -0.45685, -0.057193, -0.229278, 0.202811, -0.103892, -0.217733, 0.594537, -0.658714, 0.126492, 0.121544, 0.123156, 0.342651, 0.060573, 0.072476, 0.107083, 0.095072, 0.093072, 0.09531, 0.407719, 0.403121, 0.39468, 0.129512, 0.151112, 0.133611, 0.132923, 0.132731, 0.132719]"
Cn1c(Br)cc2c1CCOC1CCCC21,"[-0.22397, 0.015819, 0.076419, -0.110029, -0.327304, -0.073863, 0.054384, -0.213542, 0.088205, -0.397784, 0.195287, -0.188323, -0.113942, -0.136818, -0.043836, 0.121187, 0.121187, 0.121187, 0.151125, 0.104578, 0.104578, 0.06175, 0.06175, 0.0319, 0.079636, 0.079636, 0.067525, 0.067525, 0.076126, 0.076126, 0.073483]"
Brc1ccc(S(=O)(=O)[C@H]2SC(=O)NC2=O)cc1,"[-0.109873, 0.146247, -0.129708, -0.050274, -0.128135, 1.08838, -0.603064, -0.603064, -0.327756, -0.030989, 0.547822, -0.523269, -0.453859, 0.632149, -0.537098, -0.050274, -0.129708, 0.15305, 0.146787, 0.236731, 0.426067, 0.146787, 0.15305]"
COc1ccnc(Cn2c(C)c(C)oc2=O)c1OC,"[-0.134752, -0.183153, 0.214086, -0.276503, 0.123109, -0.440278, 0.13977, -0.056194, -0.194442, 0.072391, -0.363631, 0.171336, -0.386347, -0.292863, 0.660341, -0.692522, 0.049815, -0.228241, -0.136408, 0.113869, 0.113869, 0.113869, 0.15551, 0.095168, 0.115429, 0.115429, 0.134201, 0.134201, 0.134201, 0.139647, 0.139647, 0.139647, 0.103266, 0.103266, 0.103266]"
CC(C)n1nc(C(F)(F)F)c2c1CCCC2CC#N,"[-0.393688, 0.197552, -0.394932, 0.119911, -0.385858, -0.098294, 0.762818, -0.257622, -0.23781, -0.25593, -0.083473, 0.100984, -0.179418, -0.113794, -0.165072, 0.034847, -0.224018, 0.397944, -0.563455, 0.12205, 0.130561, 0.11856, 0.073237, 0.123886, 0.131425, 0.118339, 0.100699, 0.100687, 0.088249, 0.078513, 0.091356, 0.083744, 0.075644, 0.155211, 0.147148]"
COCC[NH2+]C1(c2nccs2)CC[NH+](C2CC2)C1,"[-0.141708, -0.280054, 0.027381, -0.056025, -0.259845, 0.213515, 0.054762, -0.337442, 0.0375, -0.200202, 0.125641, -0.225131, -0.019038, 0.001463, 0.060329, -0.248069, -0.248069, -0.137208, 0.10013, 0.10013, 0.10013, 0.094741, 0.094741, 0.12639, 0.12639, 0.36517, 0.36517, 0.134697, 0.194644, 0.116084, 0.116084, 0.130804, 0.130804, 0.352477, 0.111194, 0.139978, 0.139978, 0.139978, 0.139978, 0.156253, 0.156253]"
Cc1nc(N)n(C(=O)c2cc(C)n(C(C)C)c2C)n1,"[-0.417908, 0.440344, -0.696404, 0.549614, -0.664283, -0.056142, 0.52642, -0.575715, -0.215993, -0.316271, 0.187657, -0.383276, -0.086706, 0.220266, -0.391637, -0.391637, 0.209809, -0.407856, -0.442864, 0.146193, 0.146193, 0.146193, 0.383658, 0.383658, 0.128301, 0.127978, 0.127978, 0.127978, 0.062035, 0.120793, 0.120793, 0.120793, 0.120793, 0.120793, 0.120793, 0.135887, 0.135887, 0.135887]"
CC(C)(C)c1ncsc1NS(=O)(=O)CC1CCCO1,"[-0.384289, 0.236771, -0.384289, -0.384289, 0.048448, -0.385752, -0.022755, 0.03259, 0.10749, -0.512789, 1.272924, -0.622968, -0.622968, -0.419129, 0.251638, -0.183242, -0.151461, 0.07866, -0.378708, 0.111676, 0.111676, 0.111676, 0.111676, 0.111676, 0.111676, 0.111676, 0.111676, 0.111676, 0.153502, 0.345181, 0.194189, 0.194189, 0.047114, 0.098509, 0.098509, 0.085214, 0.085214, 0.058704, 0.058704]"
CC(C)(C)c1ccccc1NC(=O)CC1(C(=O)[O-])CC1,"[-0.386544, 0.24193, -0.384646, -0.390397, -0.019499, -0.140205, -0.106058, -0.095601, -0.173327, 0.171324, -0.4263, 0.615802, -0.697803, -0.303533, 0.039413, 0.680508, -0.828397, -0.821464, -0.236442, -0.253391, 0.112446, 0.112446, 0.112446, 0.112446, 0.112446, 0.112446, 0.112446, 0.112446, 0.112446, 0.11051, 0.108469, 0.111241, 0.113764, 0.326409, 0.121613, 0.121613, 0.122248, 0.122248, 0.122248, 0.122248]"
S1[C@H](c2cc(OC)c(OC)c(OC)c2)N(c2ncccc2)C(=O)C1,"[-0.122363, 0.080692, 0.069133, -0.295034, 0.194456, -0.220211, -0.126165, 0.008539, -0.229911, -0.141921, 0.194456, -0.220211, -0.126165, -0.295034, -0.245633, 0.351215, -0.449406, 0.114686, -0.148544, -0.009059, -0.202204, 0.591041, -0.633549, -0.292375, 0.118284, 0.139534, 0.101614, 0.101614, 0.101614, 0.106331, 0.106331, 0.106331, 0.101614, 0.101614, 0.101614, 0.139534, 0.10209, 0.130587, 0.123565, 0.133137, 0.169079, 0.169079]"
O=c1c2ccccc2nc2n1n1cnnc1c1ccccc21,"[-0.534691, 0.482764, -0.140841, -0.072643, -0.097713, -0.052397, -0.16123, 0.241531, -0.449296, 0.308249, -0.062878, 0.087148, 0.073545, -0.325732, -0.344269, 0.214008, 0.000958, -0.099289, -0.061503, -0.079031, -0.086007, -0.02579, 0.120385, 0.123986, 0.123615, 0.132626, 0.185498, 0.125265, 0.127075, 0.127075, 0.119582]"
CCc1cnc2c(c1NC(C)COC)c(=O)n(C)c(=O)n2C,"[-0.324358, -0.106516, -0.078641, 0.064484, -0.510211, 0.347941, -0.318614, 0.270363, -0.335774, 0.197351, -0.393409, 0.009767, -0.322659, -0.127139, 0.511498, -0.563541, -0.189096, -0.204616, 0.599978, -0.658827, -0.140921, -0.202056, 0.104334, 0.104334, 0.104334, 0.089665, 0.089665, 0.102454, 0.315583, 0.069999, 0.122009, 0.122009, 0.122009, 0.064229, 0.064229, 0.090959, 0.090959, 0.090959, 0.123799, 0.123799, 0.123799, 0.118623, 0.118623, 0.118623]"
CC1CN(Cc2ccco2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,"[-0.359637, 0.037458, -0.068149, -0.186842, -0.093679, 0.185485, -0.245811, -0.202543, 0.019226, -0.175316, 0.404413, -0.591076, 0.284339, -0.186775, 0.484078, -0.636638, -0.172112, -0.199002, 0.585937, -0.662986, -0.110806, -0.199611, -0.041965, -0.047895, 0.116137, 0.116137, 0.116137, 0.073886, 0.088926, 0.088926, 0.105098, 0.105098, 0.162811, 0.148284, 0.12933, 0.121358, 0.121358, 0.121358, 0.125599, 0.125599, 0.125599, 0.094132, 0.094132]"
C#CCN(CCC(=O)[O-])c1nnc(COC)s1,"[-0.375148, -0.016155, -0.005145, -0.107243, 0.005868, -0.308665, 0.755131, -0.815066, -0.864956, 0.270352, -0.390443, -0.30708, 0.137778, 0.01633, -0.292188, -0.131671, -0.013447, 0.281777, 0.135453, 0.135453, 0.086641, 0.086641, 0.121366, 0.121366, 0.089802, 0.089802, 0.097815, 0.097815, 0.097815]"
N1=C(N2CC[NH2+]CC2)c2n(ccc2)Cc2c1cccc2,"[-0.541662, 0.309608, -0.158092, -0.062617, -0.022038, -0.181265, -0.022458, -0.052702, -0.006069, 0.035529, -0.089688, -0.220521, -0.211901, -0.064453, -0.010047, 0.188717, -0.185562, -0.088683, -0.120349, -0.143067, 0.083192, 0.106444, 0.115268, 0.121249, 0.371417, 0.365116, 0.116234, 0.12417, 0.079608, 0.096193, 0.137719, 0.135338, 0.139858, 0.097018, 0.117306, 0.117986, 0.104988, 0.105563, 0.112655]"
OC12[NH+](C)C(Cc3c1cccc3)Cc1c2cccc1,"[-0.574565, 0.37373, -0.066233, -0.223047, 0.131936, -0.231905, 0.092353, -0.096717, -0.112394, -0.102236, -0.087381, -0.148277, -0.228616, 0.078186, -0.076679, -0.111599, -0.10327, -0.087379, -0.149093, 0.45482, 0.347501, 0.149164, 0.134475, 0.136009, 0.100689, 0.114505, 0.12218, 0.118307, 0.114482, 0.111335, 0.120313, 0.112313, 0.127207, 0.113775, 0.113828, 0.110369, 0.121914]"
COC(=O)C(C)Sc1nc2ccccc2n1C(C)C(=O)OC,"[-0.123537, -0.249128, 0.618095, -0.584464, -0.076131, -0.345867, -0.108968, 0.26224, -0.543167, 0.168844, -0.152973, -0.109021, -0.090064, -0.174186, 0.097013, -0.099038, 0.030318, -0.381799, 0.586465, -0.588567, -0.216903, -0.135737, 0.115509, 0.115509, 0.115509, 0.137509, 0.128413, 0.128413, 0.128413, 0.128996, 0.112998, 0.115273, 0.125165, 0.113911, 0.131044, 0.131044, 0.131044, 0.119275, 0.119275, 0.119275]"
COc1ccc(-c2nc3ccccc3n2OCC(=O)[O-])cc1,"[-0.129322, -0.23492, 0.276847, -0.226772, -0.074043, -0.036509, 0.25869, -0.551875, 0.161405, -0.169386, -0.113424, -0.103443, -0.15809, 0.05284, 0.031248, -0.171812, -0.124657, 0.697238, -0.825544, -0.795936, -0.074043, -0.226772, 0.10804, 0.10804, 0.10804, 0.137585, 0.114748, 0.129789, 0.110522, 0.109921, 0.124649, 0.117305, 0.117305, 0.114748, 0.137585]"
CCC(C)(NC(=O)c1cc(C)sc1Br)C(=O)OC,"[-0.317553, -0.155976, 0.188848, -0.406213, -0.435468, 0.604029, -0.696583, -0.094194, -0.221374, 0.121215, -0.3659, 0.053235, -0.033451, -0.030927, 0.56432, -0.563914, -0.223795, -0.128275, 0.109317, 0.109317, 0.109317, 0.091716, 0.091716, 0.124358, 0.124358, 0.124358, 0.336926, 0.163895, 0.136104, 0.136104, 0.136104, 0.116129, 0.116129, 0.116129]"
NC(=O)c1c(I)cccc1OC1CC1,"[-0.668066, 0.650133, -0.717186, -0.19779, 0.066624, -0.09069, -0.166541, -0.031247, -0.221235, 0.260667, -0.258888, 0.162527, -0.267562, -0.267562, 0.384426, 0.384426, 0.12843, 0.121427, 0.133535, 0.085251, 0.127331, 0.127331, 0.127331, 0.127331]"
[NH3+]CC(c1nc2ccccc2o1)N1CCCc2ccccc21,"[-0.427627, 0.003215, -0.032402, 0.360909, -0.469467, 0.12851, -0.151146, -0.108519, -0.088461, -0.191832, 0.17841, -0.225581, -0.209826, -0.030451, -0.140402, -0.155487, 0.020237, -0.149938, -0.140769, -0.096494, -0.212402, 0.12384, 0.395448, 0.395448, 0.395448, 0.122199, 0.122199, 0.133102, 0.133186, 0.114393, 0.116007, 0.146956, 0.067218, 0.067218, 0.08673, 0.08673, 0.087353, 0.087353, 0.112059, 0.105602, 0.108655, 0.132381]"
Brc1ccc(N2CC[NH2+]CC2)c2occc12,"[-0.127596, 0.058654, -0.148738, -0.182236, 0.086008, -0.200676, -0.063536, -0.023089, -0.180502, -0.023089, -0.063536, 0.117752, -0.158071, 0.058735, -0.246951, -0.028414, 0.130257, 0.132322, 0.093407, 0.093407, 0.113257, 0.113257, 0.367814, 0.367814, 0.113257, 0.113257, 0.093407, 0.093407, 0.143229, 0.157191]"
C=CCN1C(=O)CSc2nnc(COc3ccc(OC)cc3)n21,"[-0.298179, -0.072741, -0.057758, -0.113121, 0.553128, -0.541664, -0.315703, 0.032191, 0.178332, -0.349216, -0.362492, 0.247956, -0.019673, -0.275405, 0.232494, -0.200588, -0.204771, 0.232912, -0.263905, -0.124235, -0.204771, -0.200588, 0.00675, 0.142882, 0.142882, 0.106476, 0.114776, 0.114776, 0.202769, 0.202769, 0.122268, 0.122268, 0.139301, 0.130211, 0.103385, 0.103385, 0.103385, 0.130211, 0.139301]"
ClCCSc1oc(Cc2cc([N+]([O-])=O)ccc2)nn1,"[-0.21721, -0.020334, -0.155056, -0.019396, 0.31978, -0.206038, 0.416233, -0.277057, 0.131712, -0.169546, 0.059448, 0.600577, -0.424288, -0.427251, -0.117438, -0.067086, -0.108986, -0.358538, -0.378023, 0.143138, 0.128627, 0.133033, 0.14448, 0.160852, 0.154907, 0.145029, 0.142073, 0.127416, 0.138942]"
NC(=[NH2+])c1ccc(-n2c(N)nc3cccnc23)nc1,"[-0.637819, 0.552659, -0.640991, -0.109001, -0.032134, -0.208999, 0.370219, -0.198839, 0.551567, -0.673719, -0.645042, 0.1386, -0.118297, -0.155481, 0.071453, -0.454642, 0.257504, -0.412503, 0.098351, 0.418397, 0.418397, 0.41833, 0.41833, 0.155881, 0.150079, 0.395591, 0.395591, 0.134359, 0.125679, 0.089733, 0.126748]"
CCC(C(=O)OCC(=O)NC)n1nnc(-c2ccc(Cl)cc2)n1,"[-0.321965, -0.107395, -0.076764, 0.601575, -0.560511, -0.25709, -0.082643, 0.562863, -0.683514, -0.369154, -0.155765, 0.252044, -0.14186, -0.311807, 0.26865, 0.006216, -0.084585, -0.157951, 0.164374, -0.139848, -0.157951, -0.084585, -0.341813, 0.111321, 0.111321, 0.111321, 0.097399, 0.097399, 0.166628, 0.135578, 0.135578, 0.367495, 0.102425, 0.102425, 0.102425, 0.123769, 0.145314, 0.145314, 0.123769]"
Cc1cc(C)c(N2C(=O)C(C)(C)CS2(=O)=O)c(C)c1,"[-0.37286, 0.1859, -0.235179, 0.114852, -0.372094, 0.038637, -0.346057, 0.501486, -0.580491, 0.155317, -0.381574, -0.381574, -0.3981, 1.222969, -0.59852, -0.59852, 0.114852, -0.372094, -0.235179, 0.121383, 0.121383, 0.121383, 0.121093, 0.12451, 0.12451, 0.12451, 0.128248, 0.128248, 0.128248, 0.128248, 0.128248, 0.128248, 0.20767, 0.20767, 0.12451, 0.12451, 0.12451, 0.121093]"
Nc1ccccc1-n1c(CC[NH3+])nc2cccc(F)c12,"[-0.682439, 0.232828, -0.216532, -0.077618, -0.138951, -0.148478, 0.03358, -0.094601, 0.355708, -0.258701, 0.082294, -0.4435, -0.567252, 0.17539, -0.1921, -0.076834, -0.251071, 0.232177, -0.150292, -0.029335, 0.347384, 0.347384, 0.131288, 0.110707, 0.107657, 0.130332, 0.137658, 0.137658, 0.092067, 0.092067, 0.398085, 0.398085, 0.398085, 0.126748, 0.114076, 0.146444]"
Cc1nc(C(C)(C)OCC(=O)N(C)Cc2ccc(Cl)s2)n[nH]1,"[-0.434345, 0.42595, -0.584789, 0.268524, 0.323771, -0.424907, -0.424907, -0.34707, -0.066771, 0.501169, -0.647067, -0.115571, -0.232924, -0.058307, 0.009924, -0.157916, -0.187202, 0.04836, -0.075362, 0.031249, -0.404802, -0.159963, 0.152226, 0.152226, 0.152226, 0.131855, 0.131855, 0.131855, 0.131855, 0.131855, 0.131855, 0.108368, 0.108368, 0.119014, 0.119014, 0.119014, 0.108302, 0.108302, 0.141037, 0.155481, 0.378249]"
Cc1cc(S(=O)(=O)Nc2c(F)cccc2Cl)c(C)o1,"[-0.410412, 0.294312, -0.269316, -0.295046, 1.250781, -0.648049, -0.648049, -0.547851, 0.059267, 0.231071, -0.136278, -0.230039, -0.044175, -0.176598, 0.090782, -0.10117, 0.344909, -0.425517, -0.195119, 0.143507, 0.143507, 0.143507, 0.174955, 0.371552, 0.153838, 0.12827, 0.138247, 0.153038, 0.153038, 0.153038]"
Cc1ccc([O-])c(CN2CCC(C(C)[NH3+])CC2)[nH+]1,"[-0.414098, 0.27098, -0.179997, -0.178075, 0.30661, -0.777843, 0.096212, -0.095833, -0.197743, -0.02467, -0.183772, -0.03798, 0.209721, -0.404075, -0.488359, -0.183772, -0.02467, -0.206473, 0.139612, 0.139612, 0.139612, 0.140165, 0.133007, 0.090301, 0.090301, 0.06354, 0.06354, 0.087683, 0.087683, 0.072187, 0.072477, 0.126597, 0.126597, 0.126597, 0.398848, 0.398848, 0.398848, 0.087683, 0.087683, 0.06354, 0.06354, 0.315333]"
CC(C)C(C[NH+](C)C)NS(=O)(=O)c1c[nH]nc1N,"[-0.37558, 0.073283, -0.37558, 0.127606, -0.125, 0.088857, -0.254647, -0.254647, -0.59705, 1.256725, -0.658119, -0.658119, -0.382203, 0.048336, -0.060878, -0.484745, 0.420476, -0.699457, 0.119913, 0.119913, 0.119913, 0.070625, 0.119913, 0.119913, 0.119913, 0.054056, 0.124075, 0.124075, 0.278722, 0.151281, 0.151281, 0.151281, 0.151281, 0.151281, 0.151281, 0.343838, 0.170288, 0.374041, 0.371927, 0.371927]"
COc1ccc(Cl)cc1S(=O)(=O)CCC#N,"[-0.130332, -0.221911, 0.269352, -0.203025, -0.095824, 0.130695, -0.134007, -0.146649, -0.207172, 1.171298, -0.669962, -0.669962, -0.317957, -0.146377, 0.398219, -0.542564, 0.115687, 0.115687, 0.115687, 0.154624, 0.145469, 0.170206, 0.189588, 0.189588, 0.159822, 0.159822]"
CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)C1CC[NH2+]C1,"[-0.255849, -0.130429, 0.445102, -0.644541, 0.304756, -0.439167, -0.439167, -0.314026, 0.268779, -0.205228, -0.138538, 0.123118, -0.165465, -0.138538, -0.205228, 0.103612, -0.21385, 0.005141, -0.191102, -0.067555, 0.130706, 0.130706, 0.130706, 0.140559, 0.140559, 0.140559, 0.140559, 0.140559, 0.140559, 0.140492, 0.133987, 0.133987, 0.140492, 0.088171, 0.109752, 0.109752, 0.10655, 0.10655, 0.370285, 0.370285, 0.126202, 0.126202]"
Cc1cc(NC([NH3+])c2cccc3ccccc23)no1,"[-0.416904, 0.347579, -0.423872, 0.371199, -0.434464, 0.287846, -0.485081, -0.050213, -0.143494, -0.091435, -0.139126, 0.066504, -0.139126, -0.096642, -0.087629, -0.156773, 0.0328, -0.465971, -0.107104, 0.150155, 0.150155, 0.150155, 0.206581, 0.342129, 0.099027, 0.399621, 0.399621, 0.399621, 0.144943, 0.114837, 0.115327, 0.115327, 0.11136, 0.112642, 0.120407]"
Cc1nc(C2CN(C)C3=C2C(Br)=NC3)no1,"[-0.457564, 0.517855, -0.577564, 0.346226, -0.039554, -0.048116, -0.027638, -0.232176, 0.179948, -0.202189, 0.253127, -0.090618, -0.603752, -0.045193, -0.330736, -0.102357, 0.171759, 0.171759, 0.171759, 0.113857, 0.099226, 0.099226, 0.118662, 0.118662, 0.118662, 0.138364, 0.138364]"
Cc1nnc(NC(=O)Cn2nnc(CO)c2C)s1,"[-0.400634, 0.25953, -0.308857, -0.363955, 0.318229, -0.394431, 0.607811, -0.585833, -0.228874, 0.139513, -0.207266, -0.338781, 0.036262, 0.102661, -0.629514, 0.130991, -0.387918, 0.015872, 0.155203, 0.155203, 0.155203, 0.398179, 0.17276, 0.17276, 0.074432, 0.074432, 0.435468, 0.147186, 0.147186, 0.147186]"
COCCn1c(C2([NH3+])CCCC2)nc2ccccc12,"[-0.136829, -0.270316, 0.03015, -0.055494, -0.08306, 0.22602, 0.243856, -0.491992, -0.218052, -0.117802, -0.117802, -0.218052, -0.534329, 0.149057, -0.173491, -0.114694, -0.108705, -0.166807, 0.089111, 0.093962, 0.093962, 0.093962, 0.072793, 0.072793, 0.103482, 0.103482, 0.40422, 0.40422, 0.40422, 0.112399, 0.112399, 0.079219, 0.079219, 0.079219, 0.079219, 0.112399, 0.112399, 0.123922, 0.106825, 0.109043, 0.115874]"
CN1CCc2c(n(-c3ccccc3)c3ccccc23)C1=O,"[-0.219089, -0.114629, -0.025016, -0.165721, -0.008245, -0.057196, -0.073697, 0.169506, -0.163822, -0.091239, -0.109886, -0.091239, -0.163822, 0.127945, -0.186167, -0.090008, -0.130922, -0.120247, -0.042198, 0.467691, -0.640445, 0.109981, 0.109981, 0.109981, 0.079165, 0.079165, 0.102331, 0.102331, 0.128243, 0.111499, 0.109486, 0.111499, 0.128243, 0.119172, 0.10902, 0.106474, 0.111873]"
O=C1Nc2c(c(N3CC[NH+](Cc4ccccc4)CC3)ccc2)C1,"[-0.689238, 0.627572, -0.419218, 0.194435, -0.068215, 0.139639, -0.228365, -0.053481, -0.064983, 0.000934, -0.105105, 0.061726, -0.146753, -0.09056, -0.097582, -0.092091, -0.150724, -0.061059, -0.04709, -0.225057, -0.070793, -0.226087, -0.310197, 0.39881, 0.078361, 0.114332, 0.111347, 0.125209, 0.326492, 0.132802, 0.137311, 0.120813, 0.109296, 0.107833, 0.109594, 0.13452, 0.145932, 0.122653, 0.078628, 0.094612, 0.120731, 0.110527, 0.133339, 0.155294, 0.153856]"
C#CC=C(C)Nc1cc(Br)cnc1C,"[-0.469162, 0.036946, -0.290866, 0.31623, -0.405585, -0.374045, 0.152327, -0.191858, 0.07436, -0.121734, 0.019782, -0.419289, 0.244381, -0.402944, 0.274324, 0.146474, 0.136846, 0.136846, 0.136846, 0.336767, 0.154228, 0.109908, 0.133073, 0.133073, 0.133073]"
Clc1c(CCNC(=O)C[N+]23CC[NH+](CC2)CC3)ccc(Cl)c1,"[-0.117863, 0.114744, 0.046732, -0.191403, 0.041061, -0.389513, 0.574224, -0.634215, -0.235423, 0.188045, -0.089897, -0.05967, 0.042669, -0.060342, -0.098748, -0.060523, -0.08861, -0.118684, -0.167045, 0.164152, -0.136515, -0.227419, 0.097548, 0.104146, 0.074294, 0.070365, 0.356244, 0.182016, 0.183262, 0.128606, 0.143571, 0.131346, 0.136183, 0.354676, 0.135592, 0.135355, 0.152529, 0.151006, 0.135976, 0.133316, 0.151647, 0.123608, 0.129174, 0.137256, 0.156529]"
Cn1nncc1C[NH+]1CCC(C)(c2ccccc2)CC1,"[-0.26953, 0.189416, -0.215257, -0.315006, -0.089749, 0.066156, -0.102209, -0.006016, -0.041848, -0.2081, 0.147473, -0.390747, 0.052751, -0.154102, -0.098308, -0.113175, -0.098308, -0.154102, -0.2081, -0.041848, 0.147414, 0.147414, 0.147414, 0.185134, 0.153657, 0.153657, 0.327647, 0.121845, 0.121845, 0.105023, 0.105023, 0.116457, 0.116457, 0.116457, 0.107822, 0.105597, 0.104595, 0.105597, 0.107822, 0.105023, 0.105023, 0.121845, 0.121845]"
Sc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)C2)c1,"[-0.194557, -0.140501, 0.556664, -0.57264, -0.465626, 0.648594, -0.581883, -0.178021, 0.310458, -0.351203, 0.112488, 0.065682, -0.529543, 1.548848, -1.059916, -1.059916, -1.038762, 0.206128, -0.583076, -0.308466, 0.044019, 0.175177, 0.357841, 0.050922, 0.055008, 0.054434, 0.054434, 0.044464, 0.399636, 0.118816, 0.118816, 0.141683]"
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]"
COc1ccc(S(=O)(=O)NC(c2ccccc2N)C(C)C)cc1,"[-0.134108, -0.226118, 0.291564, -0.218013, -0.049729, -0.159554, 1.205991, -0.656458, -0.656458, -0.570296, 0.125922, -0.070641, -0.111257, -0.163836, -0.088591, -0.231756, 0.257312, -0.704994, 0.077884, -0.359584, -0.359584, -0.049729, -0.218013, 0.110704, 0.110704, 0.110704, 0.146277, 0.130213, 0.349303, 0.053219, 0.109661, 0.103181, 0.10286, 0.123157, 0.344519, 0.344519, 0.042688, 0.101975, 0.101975, 0.101975, 0.101975, 0.101975, 0.101975, 0.130213, 0.146277]"
Nc1nc2c(n1C1CC[NH2+]C1)CCC(C(=O)[O-])C2,"[-0.741628, 0.494007, -0.716815, 0.121191, 0.015385, -0.164989, 0.132942, -0.208344, -0.000242, -0.182232, -0.062141, -0.173431, -0.122905, -0.108573, 0.718748, -0.826603, -0.861929, -0.175837, 0.373874, 0.373874, 0.10671, 0.109061, 0.109061, 0.105041, 0.105041, 0.368316, 0.368316, 0.122362, 0.122362, 0.088912, 0.088912, 0.081448, 0.081448, 0.078049, 0.090306, 0.090306]"
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]"
Cc1oc(-c2ccccc2)nc1CN1c2ccnn2C(C)CC1C,"[-0.407593, 0.221418, -0.213079, 0.361867, -0.015578, -0.112973, -0.093433, -0.09004, -0.093433, -0.112973, -0.530616, 0.060904, -0.053729, -0.234821, 0.230415, -0.374811, 0.007126, -0.454179, 0.038796, 0.17889, -0.381746, -0.244748, 0.168584, -0.397339, 0.147385, 0.147385, 0.147385, 0.114675, 0.115397, 0.111551, 0.115397, 0.114675, 0.097319, 0.097319, 0.16286, 0.128282, 0.054324, 0.119224, 0.119224, 0.119224, 0.107314, 0.107314, 0.056909, 0.119976, 0.119976, 0.119976]"
Fc1cccc(C2(Cn3ccnc3C3CCOC3)CCOCC2)c1,"[-0.172582, 0.310143, -0.245166, -0.051571, -0.175564, 0.082515, 0.096923, -0.091093, -0.020189, -0.111057, -0.06308, -0.553084, 0.26921, -0.067672, -0.178909, 0.08655, -0.370383, 0.066439, -0.225447, 0.082689, -0.373528, 0.082689, -0.225447, -0.288833, 0.145611, 0.111623, 0.116045, 0.093201, 0.093201, 0.127379, 0.126207, 0.094437, 0.097045, 0.097045, 0.0552, 0.0552, 0.056291, 0.056291, 0.104885, 0.104885, 0.060909, 0.060909, 0.060909, 0.060909, 0.104885, 0.104885, 0.148497]"
COc1nccnc1N1CCCC2(C1)C(=O)N(C)c1ccccc12,"[-0.128428, -0.196451, 0.311675, -0.416502, 0.028895, 0.008321, -0.386034, 0.206996, -0.186363, -0.026103, -0.132339, -0.151972, -0.005711, -0.04998, 0.485725, -0.625802, -0.093907, -0.204692, 0.123255, -0.193033, -0.087295, -0.126699, -0.112722, -0.038804, 0.108025, 0.108025, 0.108025, 0.106871, 0.107813, 0.071919, 0.071919, 0.082474, 0.082474, 0.089372, 0.089372, 0.076132, 0.076132, 0.120575, 0.120575, 0.120575, 0.127439, 0.111637, 0.108526, 0.110092]"
O(c1cc2c(cc1)C[NH2+]C21c2c(cccc2)CCC1)C,"[-0.245218, 0.269566, -0.249957, -0.005925, 0.004286, -0.105309, -0.240318, -0.034714, -0.247962, 0.202281, -0.048262, 0.09064, -0.156818, -0.089245, -0.099472, -0.134524, -0.171971, -0.111584, -0.210727, -0.131712, 0.13736, 0.128497, 0.133867, 0.120625, 0.125905, 0.384035, 0.35223, 0.114487, 0.108498, 0.111926, 0.1124, 0.090642, 0.093455, 0.078881, 0.087574, 0.101959, 0.111481, 0.104287, 0.114481, 0.104358]"
Cc1ccc(Nc2cc(C)n3c(=O)n(CC4CCCO4)nc3n2)cc1,"[-0.374343, 0.153812, -0.150259, -0.175669, 0.20433, -0.371925, 0.480472, -0.377528, 0.370369, -0.415802, -0.234165, 0.566216, -0.627473, -0.005528, -0.103375, 0.202854, -0.189301, -0.149028, 0.076529, -0.390681, -0.560953, 0.462393, -0.622529, -0.175669, -0.150259, 0.119039, 0.119039, 0.119039, 0.116343, 0.128766, 0.369663, 0.159447, 0.152473, 0.152473, 0.152473, 0.107766, 0.107766, 0.049762, 0.089079, 0.089079, 0.083255, 0.083255, 0.056843, 0.056843, 0.128766, 0.116343]"
Cn1c(=O)c2ncn(CC3CCCCC3)c2n(C)c1=O,"[-0.203162, -0.172117, 0.501518, -0.633147, -0.098063, -0.471431, 0.13658, -0.013037, -0.077284, 0.021706, -0.168442, -0.119531, -0.127077, -0.120541, -0.170346, 0.202193, -0.106299, -0.221481, 0.591278, -0.645738, 0.125107, 0.125107, 0.125107, 0.136548, 0.098882, 0.098882, 0.070338, 0.075959, 0.075959, 0.067431, 0.067431, 0.068113, 0.068113, 0.067431, 0.067431, 0.075959, 0.075959, 0.134889, 0.134889, 0.134889]"
O=C(NCC1=NO[C@@H](c2ccccc2)C1)C(=[NH+]OCC=C)C#N,"[-0.541895, 0.487319, -0.349435, -0.031253, 0.21843, -0.277345, -0.214456, 0.166767, 0.035052, -0.143441, -0.091797, -0.109626, -0.0896, -0.153942, -0.262851, 0.157335, 0.028979, -0.051419, 0.006451, -0.075222, -0.296252, 0.243141, -0.273213, 0.37739, 0.123334, 0.14647, 0.076152, 0.106766, 0.108795, 0.107539, 0.105644, 0.116668, 0.133113, 0.132299, 0.402377, 0.126675, 0.143939, 0.115833, 0.147604, 0.147673]"
CN1CC2=C(C1=O)C(c1ccccc1)NC(=O)N2C,"[-0.208191, -0.161892, -0.113514, 0.184494, -0.269211, 0.500322, -0.665041, 0.166732, 0.037915, -0.138042, -0.090612, -0.104339, -0.092293, -0.151507, -0.471348, 0.650179, -0.712028, -0.113651, -0.216876, 0.109525, 0.109525, 0.109525, 0.13073, 0.13073, 0.07403, 0.109874, 0.107301, 0.107701, 0.107301, 0.109874, 0.387301, 0.125163, 0.125163, 0.125163]"
O=c1[nH]cnc(-c2occc2)c1N(C=O)Cc1ccc(OC)cc1,"[-0.649493, 0.523664, -0.324825, 0.301144, -0.479637, 0.180896, 0.132217, -0.142372, 0.04754, -0.195893, -0.207269, -0.071278, -0.128496, 0.410281, -0.62091, -0.068959, 0.041414, -0.116882, -0.216046, 0.261523, -0.255202, -0.12641, -0.238821, -0.115711, 0.392482, 0.13823, 0.134596, 0.160444, 0.16966, 0.087066, 0.101901, 0.086885, 0.093824, 0.131405, 0.112924, 0.101, 0.101902, 0.129875, 0.11733]"
O=C(NC([NH2+]CC[NH3+])(c1ccccc1)c1ccccc1)C,"[-0.689038, 0.696835, -0.500075, 0.313793, -0.283446, -0.039466, 0.020451, -0.437741, -0.037015, -0.114306, -0.08895, -0.083983, -0.083922, -0.128549, -0.030888, -0.128444, -0.081231, -0.081516, -0.083762, -0.114476, -0.492825, 0.355779, 0.358562, 0.364645, 0.140101, 0.120912, 0.123171, 0.124825, 0.395361, 0.396009, 0.414542, 0.122566, 0.114737, 0.112825, 0.115991, 0.135271, 0.133131, 0.113581, 0.111695, 0.11469, 0.114181, 0.165001, 0.15707, 0.163906]"
Cc1c(C#N)c(=O)oc2c(Cl)cc(Br)cc12,"[-0.40329, 0.253565, -0.204003, 0.338705, -0.469611, 0.60867, -0.582938, -0.230304, 0.199801, 0.067367, -0.07057, -0.152057, 0.115499, -0.103511, -0.138535, -0.051278, 0.163651, 0.163651, 0.163651, 0.177459, 0.154079]"
NC(=[NH2+])c1c(F)cccc1-n1cnc2ccccc12,"[-0.605001, 0.573052, -0.610013, -0.247471, 0.308724, -0.148336, -0.230613, -0.013694, -0.189347, 0.194287, -0.099159, 0.159713, -0.522208, 0.154259, -0.158012, -0.110342, -0.096883, -0.174589, 0.095851, 0.416593, 0.40415, 0.394375, 0.416683, 0.167887, 0.136593, 0.151106, 0.15, 0.128392, 0.112142, 0.11319, 0.128673]"
O=C(NOCC[NH+](C)C)C12CC3CC(C1)CC(C2)C3,"[-0.620164, 0.509763, -0.289961, -0.172191, 0.00645, -0.074555, 0.08194, -0.246151, -0.244748, 0.038702, -0.209961, 0.049699, -0.195494, 0.050238, -0.208078, -0.195183, 0.043337, -0.200025, -0.191066, 0.335754, 0.106624, 0.072992, 0.124833, 0.124473, 0.340174, 0.143177, 0.142521, 0.150088, 0.140554, 0.150443, 0.144718, 0.08527, 0.089753, 0.049754, 0.073833, 0.0741, 0.051633, 0.086767, 0.080529, 0.07283, 0.07447, 0.051833, 0.078567, 0.077726, 0.071618, 0.072413]"
Clc1n2c3c(oc2c(C(=O)OC)c1C(=O)OC)cccc3,"[-0.030074, 0.17094, -0.096894, 0.096005, 0.176857, -0.180828, 0.312768, -0.258627, 0.631248, -0.609978, -0.25229, -0.126254, -0.202257, 0.636992, -0.601719, -0.258971, -0.128894, -0.182856, -0.081365, -0.096245, -0.150275, 0.114381, 0.114381, 0.114381, 0.114381, 0.114381, 0.114381, 0.164186, 0.119295, 0.124602, 0.138348]"
Cc1ccc(N2CCC(C(=O)OC(C)c3ccccn3)C2=O)cc1,"[-0.375778, 0.149546, -0.147448, -0.18408, 0.169563, -0.143226, -0.016747, -0.137525, -0.256376, 0.643962, -0.592492, -0.296548, 0.188022, -0.399462, 0.205458, -0.17761, -0.023974, -0.153351, 0.108702, -0.445265, 0.525519, -0.634938, -0.18408, -0.147448, 0.118376, 0.118376, 0.118376, 0.115627, 0.123183, 0.088886, 0.088886, 0.106695, 0.106695, 0.159397, 0.067863, 0.132034, 0.132034, 0.132034, 0.135979, 0.121521, 0.128881, 0.09192, 0.123183, 0.115627]"
Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1C(C)C,"[-0.39327, 0.181515, -0.195272, 0.019532, -0.189079, 0.495178, -0.630178, -0.241591, -0.001624, -0.192558, 0.130594, -0.364378, -0.36184, 0.596949, -0.658986, -0.117227, -0.195657, 0.28928, -0.607029, 0.365525, -0.155463, 0.257116, -0.397731, -0.397082, 0.138808, 0.138808, 0.138808, 0.169491, 0.08597, 0.08597, 0.081591, 0.081591, 0.044434, 0.102711, 0.102711, 0.102711, 0.102711, 0.102711, 0.102711, 0.123869, 0.123869, 0.123869, 0.066935, 0.123833, 0.123833, 0.123833, 0.123833, 0.123833, 0.123833]"
O=C1/C(=C\C)N(C)C(O)=C1C(=O)[C@@H](CCCCCC)C,"[-0.56345, 0.411704, -0.011749, -0.022054, -0.324007, -0.087579, -0.233244, 0.473667, -0.458023, -0.426622, 0.495313, -0.631719, -0.046077, -0.145271, -0.119029, -0.130475, -0.132523, -0.073802, -0.328695, -0.341023, 0.114869, 0.121378, 0.121378, 0.121378, 0.137173, 0.137173, 0.137173, 0.465895, 0.072351, 0.065153, 0.065153, 0.067136, 0.067136, 0.065415, 0.065415, 0.066089, 0.066089, 0.06063, 0.06063, 0.09476, 0.09476, 0.09476, 0.110919, 0.110919, 0.110919]"
COc1ccc(C(C#N)c2cncc3nncn23)cc1OC,"[-0.137313, -0.186733, 0.147601, -0.209676, -0.151484, 0.065488, -0.110057, 0.34066, -0.492458, 0.130852, -0.014733, -0.321648, 0.051964, 0.243392, -0.362267, -0.277575, 0.086357, -0.022993, -0.256603, 0.165503, -0.23017, -0.125419, 0.102416, 0.102416, 0.102416, 0.137114, 0.116979, 0.188321, 0.128261, 0.150216, 0.181999, 0.149927, 0.102416, 0.102416, 0.102416]"
Cc1cccc(OCCc2ncc(C#N)s2)c1C,"[-0.362574, 0.111386, -0.213325, -0.081358, -0.26335, 0.197311, -0.245901, 0.079523, -0.232864, 0.239927, -0.400044, 0.060722, -0.079308, 0.327798, -0.482323, 0.091683, -0.013318, -0.348829, 0.116902, 0.116902, 0.116902, 0.107263, 0.105228, 0.126241, 0.073588, 0.073588, 0.135449, 0.135449, 0.162817, 0.114838, 0.114838, 0.114838]"
CC1CN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC(C)O1,"[-0.400301, 0.242798, -0.110238, -0.128407, 0.486343, -0.643691, -0.075234, 0.018731, -0.020686, -0.105523, 0.77439, -0.248542, -0.248542, -0.248542, -0.304158, 0.251518, -0.262231, -0.110238, 0.242798, -0.400301, -0.38895, 0.124208, 0.124208, 0.124208, 0.041802, 0.104395, 0.104395, 0.144191, 0.144191, 0.144191, 0.104395, 0.104395, 0.041802, 0.124208, 0.124208, 0.124208]"
O=C(OCC)C1=CN(CC2CCCCC2)CCC1=O,"[-0.683255, 0.621531, -0.288022, 0.124614, -0.364633, -0.365477, 0.120922, -0.001618, -0.095858, 0.012467, -0.15809, -0.118479, -0.121728, -0.118479, -0.15809, -0.026196, -0.276709, 0.503709, -0.630341, 0.066654, 0.066654, 0.117046, 0.117046, 0.117046, 0.133712, 0.101059, 0.101059, 0.054775, 0.07368, 0.07368, 0.066478, 0.066478, 0.061941, 0.061941, 0.066478, 0.066478, 0.07368, 0.07368, 0.104676, 0.104676, 0.127408, 0.127408]"
S1(=O)(=O)[C@](/C=C/C#N)(C)[C@H](C([O-])=O)N2C(=O)C[C@@H]12,"[1.04105, -0.587139, -0.608402, 0.020902, -0.029345, -0.161002, 0.379409, -0.525726, -0.387172, -0.052458, 0.689836, -0.803272, -0.787065, -0.241488, 0.574191, -0.540199, -0.309063, -0.049024, 0.142245, 0.175872, 0.146106, 0.138931, 0.15114, 0.107819, 0.182161, 0.170766, 0.160924]"
CCC(C)NC(=O)N1CCc2c(COCC#N)nn(C)c2C1,"[-0.322047, -0.136793, 0.230167, -0.393757, -0.474259, 0.638138, -0.737208, -0.236904, -0.007414, -0.166227, -0.091517, 0.083051, 0.012619, -0.302557, -0.001181, 0.335647, -0.512186, -0.473716, 0.20324, -0.250659, 0.05179, -0.070329, 0.100196, 0.100196, 0.100196, 0.074746, 0.074746, 0.049866, 0.115421, 0.115421, 0.115421, 0.331089, 0.079712, 0.079712, 0.099021, 0.099021, 0.0943, 0.0943, 0.142114, 0.142114, 0.132316, 0.132316, 0.132316, 0.108781, 0.108781]"
O=C(ON1c2c(cccc2)OCC1=O)CCCCCC,"[-0.553251, 0.64514, -0.219912, -0.026953, 0.023671, 0.1851, -0.202235, -0.082554, -0.108514, -0.154156, -0.232062, -0.080086, 0.50762, -0.550366, -0.297729, -0.105986, -0.12831, -0.124383, -0.076129, -0.329745, 0.145407, 0.112326, 0.116578, 0.133754, 0.137653, 0.137653, 0.145164, 0.145164, 0.075953, 0.075953, 0.071069, 0.071069, 0.06665, 0.06665, 0.061116, 0.061116, 0.095855, 0.095855, 0.095855]"
Cc1c(Cl)cc2c(c1CC(C)[NH3+])NC(=O)CC2,"[-0.371898, 0.05536, 0.078959, -0.136234, -0.212178, 0.029857, 0.114812, -0.022211, -0.247092, 0.251709, -0.410807, -0.479817, -0.402597, 0.630888, -0.696468, -0.269147, -0.135744, 0.126245, 0.126245, 0.126245, 0.136344, 0.122249, 0.122249, 0.078693, 0.131577, 0.131577, 0.131577, 0.398714, 0.398714, 0.398714, 0.322909, 0.133199, 0.133199, 0.102077, 0.102077]"
ClC(P([O-])([O-])=O)P([O-])(=O)c1ccccc1,"[-0.279353, -0.313806, 1.363189, -0.949959, -0.970013, -0.950824, 1.050685, -0.81773, -0.805553, -0.101559, -0.069097, -0.140068, -0.161589, -0.135528, -0.074251, 0.074257, 0.093481, 0.038208, 0.02785, 0.036984, 0.084676]"
O=C1NC(c2ccccc2)=NC1(Nc1nccs1)C(F)(F)F,"[-0.525233, 0.543347, -0.424645, 0.414629, -0.014124, -0.094437, -0.093772, -0.0735, -0.093065, -0.113738, -0.508759, 0.082703, -0.399914, 0.349931, -0.526794, 0.043426, -0.268662, 0.041935, 0.691613, -0.228466, -0.231507, -0.226174, 0.397065, 0.109382, 0.1204, 0.115928, 0.118586, 0.13762, 0.367532, 0.116778, 0.171915]"
ClCCOS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.191305, -0.059917, 0.074748, -0.336866, 1.250657, -0.590173, -0.590351, -0.313665, 0.225085, -0.097413, 0.080399, -0.084586, 0.143666, -0.079439, 0.077422, -0.086858, 0.233435, -0.093482, 0.129062, 0.130493, 0.09073, 0.088356]"
Clc1ccc([C@@H]2NNC(=O)[C@H]2NC(=O)c2cc(C)ccc2)cc1,"[-0.154045, 0.150333, -0.156752, -0.115874, 0.038462, 0.059292, -0.35858, -0.276969, 0.52248, -0.688819, 0.01516, -0.408447, 0.565229, -0.664505, -0.048963, -0.182977, 0.167117, -0.374098, -0.154211, -0.086593, -0.129306, -0.115874, -0.156752, 0.135945, 0.121041, 0.080566, 0.292895, 0.374767, 0.105902, 0.353812, 0.119295, 0.1209, 0.1209, 0.1209, 0.117328, 0.11214, 0.121312, 0.121041, 0.135945]"
CC(=O)c1cc(Br)cc2c1OC(C)C(=O)N2C,"[-0.485548, 0.590669, -0.576178, -0.126081, -0.157498, 0.111116, -0.126548, -0.202765, 0.086092, 0.15631, -0.225122, 0.129876, -0.381167, 0.471899, -0.604479, -0.080116, -0.212776, 0.157845, 0.157845, 0.157845, 0.136052, 0.154541, 0.099668, 0.12951, 0.12951, 0.12951, 0.126663, 0.126663, 0.126663]"
CC[NH+]1CCc2c(sc(-n3cccc3)c2C[NH3+])C1,"[-0.363544, 0.011105, -0.014045, -0.033823, -0.178255, 0.002539, -0.049347, 0.050722, 0.034288, 0.01103, -0.099427, -0.200891, -0.200891, -0.099427, -0.078495, 0.021055, -0.438116, -0.064552, 0.126192, 0.126192, 0.126192, 0.112912, 0.112912, 0.335641, 0.121613, 0.121613, 0.120462, 0.120462, 0.139848, 0.134849, 0.134849, 0.139848, 0.123675, 0.123675, 0.39526, 0.39526, 0.39526, 0.14168, 0.14168]"
Cc1cc(=O)n2c(n1)N=C(NC1CCCCC1)NC2c1cccnc1,"[-0.405612, 0.41605, -0.441263, 0.568095, -0.680083, -0.260605, 0.545353, -0.635471, -0.694783, 0.579008, -0.402206, 0.176108, -0.186554, -0.119828, -0.127367, -0.119828, -0.186554, -0.473831, 0.255952, -0.029034, -0.070903, -0.136603, 0.102089, -0.415087, 0.078909, 0.137168, 0.137168, 0.137168, 0.160177, 0.363284, 0.052116, 0.083197, 0.083197, 0.070195, 0.070195, 0.067169, 0.067169, 0.070195, 0.070195, 0.083197, 0.083197, 0.381988, 0.093596, 0.132369, 0.132795, 0.097921, 0.090393]"
C[NH+]1CCC(=C2c3ccccc3CC(=O)c3ccsc32)CC1,"[-0.247986, 0.03307, -0.03088, -0.202276, 0.08813, -0.076306, 0.02052, -0.134974, -0.101838, -0.098879, -0.149235, 0.074867, -0.295658, 0.512093, -0.586467, -0.121818, -0.118374, -0.18577, 0.110829, 0.015815, -0.202276, -0.03088, 0.141494, 0.141494, 0.141494, 0.343603, 0.120608, 0.120608, 0.114465, 0.114465, 0.113742, 0.110908, 0.109791, 0.115344, 0.131146, 0.131146, 0.133801, 0.174034, 0.114465, 0.114465, 0.120608, 0.120608]"
Nc1ccc(C(=O)Oc2ccccc2C(F)(F)F)o1,"[-0.673492, 0.501453, -0.35756, -0.098102, -0.036835, 0.53955, -0.624443, -0.292891, 0.28227, -0.202356, -0.0514, -0.113606, -0.073181, -0.244567, 0.7855, -0.256661, -0.256661, -0.256661, -0.234582, 0.405708, 0.405708, 0.175892, 0.159451, 0.148253, 0.120739, 0.120029, 0.128446]"
CC1CNC(Nc2cncc(OCc3ccccc3)n2)=N1,"[-0.385253, 0.215152, -0.02293, -0.489637, 0.531498, -0.428516, 0.395812, -0.071486, -0.292194, -0.114698, 0.395365, -0.260478, 0.019425, 0.069087, -0.150939, -0.09636, -0.105942, -0.09636, -0.150939, -0.510225, -0.653196, 0.112623, 0.112623, 0.112623, 0.043064, 0.070053, 0.070053, 0.344967, 0.37397, 0.098987, 0.127588, 0.096104, 0.096104, 0.111326, 0.109245, 0.102909, 0.109245, 0.111326]"
COC(=O)C1C(=O)CC2CC3(CC12)OCC(C)(C)CO3,"[-0.12605, -0.254539, 0.644875, -0.608127, -0.303679, 0.554353, -0.535458, -0.313204, 0.030768, -0.298649, 0.475362, -0.297025, 0.007621, -0.388364, 0.024511, 0.160811, -0.389989, -0.389989, 0.024511, -0.388364, 0.114271, 0.114271, 0.114271, 0.166803, 0.143507, 0.143507, 0.075956, 0.112494, 0.112494, 0.114182, 0.114182, 0.076706, 0.074002, 0.074002, 0.111995, 0.111995, 0.111995, 0.111995, 0.111995, 0.111995, 0.074002, 0.074002]"
CCc1c[nH]c(S(=O)(=O)Cc2nsc(N(C)C)n2)n1,"[-0.320175, -0.128578, 0.199728, -0.087684, -0.196833, 0.086284, 1.118015, -0.641775, -0.641775, -0.402408, 0.467029, -0.538798, 0.108243, 0.276639, 0.007781, -0.225815, -0.225815, -0.560384, -0.496748, 0.104256, 0.104256, 0.104256, 0.091216, 0.091216, 0.16797, 0.378345, 0.208181, 0.208181, 0.124198, 0.124198, 0.124198, 0.124198, 0.124198, 0.124198]"
CS(=O)(=O)Nc1cncc(C#N)c1OC1CC1,"[-0.577301, 1.33149, -0.64232, -0.64232, -0.526673, 0.127324, 0.039383, -0.372308, 0.077465, -0.085379, 0.342008, -0.48488, 0.176693, -0.268111, 0.152003, -0.266088, -0.266088, 0.22541, 0.22541, 0.22541, 0.360333, 0.117712, 0.122417, 0.099008, 0.12735, 0.12735, 0.12735, 0.12735]"
COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,"[-0.12575, -0.248272, 0.272772, -0.240643, -0.055511, -0.176583, 0.088298, 0.049259, -0.244313, 0.265179, -0.470963, 0.282299, -0.052059, -0.345696, 0.031087, -0.553485, 0.491506, -0.64538, -0.243657, 0.075233, -0.262585, 0.105611, 0.105611, 0.105611, 0.132893, 0.115936, 0.114253, 0.164731, 0.149158, 0.149158, 0.149158, 0.338706, 0.338706, 0.139734]"
Cc1nc(=O)c(CS(=O)(=O)c2ccccc2)c[nH]1,"[-0.45513, 0.52319, -0.625352, 0.564047, -0.689355, -0.077726, -0.335522, 1.141886, -0.661862, -0.661862, -0.12577, -0.077687, -0.087444, -0.056206, -0.087444, -0.077687, 0.073413, -0.2935, 0.159681, 0.159681, 0.159681, 0.176377, 0.176377, 0.130905, 0.12654, 0.121452, 0.12654, 0.130905, 0.141461, 0.400412]"
Brc1cc2[nH]cc(/C=C3/N(C)/C(=N\[H])N(CC)C3=O)c2cc1,"[-0.163426, 0.112766, -0.243339, 0.179621, -0.264181, 0.000601, -0.061369, -0.121805, -0.013634, -0.180964, -0.21028, 0.503056, -0.841796, 0.361092, -0.214988, 0.056097, -0.356073, 0.476401, -0.579755, -0.043085, -0.106778, -0.179058, 0.152723, 0.371341, 0.134478, 0.131458, 0.117591, 0.117591, 0.117591, 0.07819, 0.07819, 0.116308, 0.116308, 0.116308, 0.119443, 0.123375]"
COc1ccc(N(C(C)C2CC2)S(=O)(=O)c2cn(C)c(C)n2)cc1,"[-0.127575, -0.252226, 0.269069, -0.217547, -0.122708, 0.144752, -0.389163, 0.189622, -0.379272, -0.065859, -0.236207, -0.236207, 1.163991, -0.664674, -0.664674, -0.071442, -0.055275, 0.04711, -0.232448, 0.369384, -0.426626, -0.515831, -0.122708, -0.217547, 0.105222, 0.105222, 0.105222, 0.1323, 0.122213, 0.054455, 0.121406, 0.121406, 0.121406, 0.082725, 0.111912, 0.111912, 0.111912, 0.111912, 0.178718, 0.134574, 0.134574, 0.134574, 0.152628, 0.152628, 0.152628, 0.122213, 0.1323]"
n1c(N)nc(N)c2c1nc(N)c(Cc1ccc(C)cc1)c2C,"[-0.74508, 0.642653, -0.718391, -0.701595, 0.504783, -0.636969, -0.278641, 0.436989, -0.662552, 0.452575, -0.649099, -0.134055, -0.189497, 0.094604, -0.150274, -0.16524, 0.145913, -0.375328, -0.163605, -0.159002, 0.178336, -0.381314, 0.388048, 0.38107, 0.367321, 0.381511, 0.372397, 0.37889, 0.108951, 0.098402, 0.099315, 0.109844, 0.116355, 0.117128, 0.117722, 0.109627, 0.11181, 0.122228, 0.130985, 0.143186]"
C=C(C)[C@](C)(CC(=O)N(C)C)NC(=O)OC(C)(C)C,"[-0.410236, 0.136544, -0.37774, 0.312286, -0.409895, -0.344372, 0.535897, -0.64511, -0.079744, -0.228437, -0.228437, -0.528894, 0.762674, -0.651243, -0.403137, 0.454677, -0.432173, -0.432173, -0.432173, 0.137312, 0.137312, 0.120812, 0.120812, 0.120812, 0.116814, 0.116814, 0.116814, 0.139707, 0.139707, 0.111672, 0.111672, 0.111672, 0.111672, 0.111672, 0.111672, 0.349794, 0.123883, 0.123883, 0.123883, 0.123883, 0.123883, 0.123883, 0.123883, 0.123883, 0.123883]"
O=S(=O)(CCO)c1nc(Br)n[nH]1,"[-0.619881, 1.130675, -0.619881, -0.360394, 0.159122, -0.619079, 0.149005, -0.450027, 0.312123, -0.029018, -0.316078, -0.07481, 0.181573, 0.181573, 0.066014, 0.066014, 0.451009, 0.392061]"
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#CC[NH+](Cc1cccc(C)n1)Cc1nc(N)nc(N(C)C)n1,"[-0.332143, -0.012331, -0.02414, 0.017652, -0.113742, 0.239325, -0.20526, -0.018719, -0.204643, 0.331826, -0.413589, -0.414696, -0.150625, 0.463558, -0.608469, 0.656408, -0.671636, -0.661167, 0.523837, -0.038773, -0.221172, -0.221172, -0.602706, 0.283918, 0.133485, 0.133485, 0.313015, 0.13755, 0.13755, 0.139614, 0.117542, 0.132384, 0.132679, 0.132679, 0.132679, 0.155093, 0.155093, 0.39124, 0.39124, 0.110522, 0.110522, 0.110522, 0.110522, 0.110522, 0.110522]"
C[NH+](CC(=O)c1nccs1)CC1CCN(C(=O)OC(C)(C)C)C1,"[-0.23885, 0.052326, -0.176006, 0.420291, -0.493046, 0.032993, -0.316223, 0.056997, -0.154808, 0.13779, -0.095251, 0.00335, -0.186832, -0.017904, -0.252785, 0.682347, -0.672018, -0.373651, 0.451293, -0.419439, -0.427802, -0.427617, -0.039543, 0.139579, 0.148248, 0.153131, 0.302524, 0.181471, 0.171195, 0.13879, 0.209447, 0.123525, 0.139033, 0.075291, 0.100024, 0.091061, 0.074537, 0.092817, 0.128271, 0.123796, 0.127447, 0.132715, 0.123417, 0.126263, 0.122653, 0.12732, 0.131627, 0.087943, 0.082264]"
CN1CCCc2sc(C(=O)NCC3CCCO3)nc21,"[-0.217185, -0.180653, -0.026588, -0.139206, -0.128556, -0.097402, 0.061938, 0.041869, 0.53363, -0.66713, -0.368069, -0.049307, 0.193412, -0.188336, -0.151191, 0.076699, -0.382427, -0.414169, 0.237959, 0.102747, 0.102747, 0.102747, 0.074987, 0.074987, 0.088654, 0.088654, 0.093827, 0.093827, 0.349318, 0.094961, 0.094961, 0.047025, 0.09098, 0.09098, 0.083152, 0.083152, 0.053502, 0.053502]"
Cn1ncc(Cl)c1C=C1CCn2c1nc1cc(Cl)ccc1c2=O,"[-0.257782, 0.202517, -0.392523, -0.071423, -0.012046, -0.070686, 0.064417, -0.160592, 0.031188, -0.185034, -0.004223, -0.13514, 0.336551, -0.502507, 0.263448, -0.235051, 0.183935, -0.122948, -0.164946, -0.051101, -0.147065, 0.518177, -0.641721, 0.136204, 0.136204, 0.136204, 0.157709, 0.130454, 0.113203, 0.113203, 0.100755, 0.100755, 0.155631, 0.148725, 0.125508]"
Clc1c(/C=C/C2=CC(C)(C)[NH+]=C(SC)N2)ccc(Cl)c1,"[-0.1198, 0.124818, 0.036769, -0.095815, -0.172217, 0.233369, -0.283663, 0.383563, -0.425691, -0.422316, -0.343639, 0.398362, -0.05109, -0.356017, -0.335078, -0.09604, -0.166542, 0.170282, -0.133429, -0.229762, 0.123951, 0.14313, 0.159152, 0.13685, 0.126496, 0.137606, 0.136983, 0.136303, 0.126046, 0.375957, 0.150404, 0.15057, 0.176239, 0.378129, 0.128675, 0.137843, 0.159604]"
CN=c1scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,"[-0.1479, -0.507752, 0.269496, -0.00166, -0.307905, 0.118739, 0.076233, -0.111293, -0.07071, -0.108114, 1.110612, -0.634889, -0.634889, -0.319994, -0.020865, -0.14484, -0.14484, -0.020865, -0.07071, -0.111293, -0.066884, -0.204479, 0.092154, 0.092154, 0.092154, 0.192193, 0.137547, 0.136108, 0.092506, 0.092506, 0.081129, 0.081129, 0.081129, 0.081129, 0.092506, 0.092506, 0.136108, 0.137547, 0.114764, 0.114764, 0.114764]"
C[NH+](C)C1CCC(NC(=O)c2cccnc2C(F)(F)F)C1,"[-0.245321, 0.03458, -0.245321, 0.14139, -0.185244, -0.189996, 0.193825, -0.430558, 0.540162, -0.643013, -0.075611, -0.045893, -0.114175, 0.120514, -0.361203, 0.03924, 0.74658, -0.248516, -0.248516, -0.248516, -0.260105, 0.14539, 0.14539, 0.14539, 0.339508, 0.14539, 0.14539, 0.14539, 0.078679, 0.101801, 0.101801, 0.092326, 0.092326, 0.064375, 0.332788, 0.15633, 0.143217, 0.108644, 0.12078, 0.12078]"
CCC(C)[NH2+]C(C(=O)[O-])c1c(Cl)cccc1Cl,"[-0.321446, -0.133696, 0.189112, -0.402041, -0.2474, -0.040661, 0.669083, -0.776095, -0.765317, -0.076448, 0.125907, -0.0916, -0.165695, -0.035472, -0.161353, 0.119792, -0.067871, 0.105919, 0.105919, 0.105919, 0.092358, 0.092358, 0.066856, 0.132754, 0.132754, 0.132754, 0.333906, 0.333906, 0.128868, 0.143763, 0.129403, 0.143763]"
CCC1CN(C(=O)C(C)c2ccsc2)CC1[NH+]1CCOCC1,"[-0.326163, -0.115005, -0.042798, -0.05078, -0.153047, 0.510047, -0.648518, -0.077816, -0.337737, 0.08257, -0.167985, -0.197141, 0.075199, -0.261515, -0.078709, 0.066132, -0.033152, -0.081869, 0.050556, -0.324774, 0.050556, -0.081869, 0.104147, 0.104147, 0.104147, 0.077627, 0.077627, 0.095334, 0.085749, 0.085749, 0.096593, 0.116666, 0.116666, 0.116666, 0.124094, 0.162821, 0.170275, 0.103281, 0.103281, 0.121033, 0.335131, 0.129885, 0.129885, 0.080812, 0.080812, 0.080812, 0.080812, 0.129885, 0.129885]"
C[NH2+]Cc1occc1C[NH+](C)C1CCCC(C)C1,"[-0.208137, -0.128645, -0.098388, 0.123834, -0.161817, 0.0429, -0.255513, -0.041752, -0.071782, 0.002568, -0.246905, 0.115981, -0.200412, -0.112538, -0.166731, 0.087706, -0.361238, -0.2278, 0.137432, 0.137432, 0.137432, 0.357654, 0.357654, 0.148238, 0.148238, 0.137104, 0.172655, 0.138935, 0.138935, 0.317623, 0.143955, 0.143955, 0.143955, 0.09542, 0.099959, 0.099959, 0.074256, 0.074256, 0.074909, 0.074909, 0.049339, 0.103775, 0.103775, 0.103775, 0.096567, 0.096567]"
CCCCNC1=NS(=O)(=O)N=C1c1ccccc1,"[-0.323261, -0.074213, -0.15661, 0.014267, -0.294491, 0.385815, -0.69165, 1.315597, -0.589759, -0.589759, -0.49752, 0.243824, 0.021896, -0.114069, -0.088675, -0.074833, -0.088675, -0.114069, 0.097957, 0.097957, 0.097957, 0.066583, 0.066583, 0.082701, 0.082701, 0.071967, 0.071967, 0.368834, 0.126686, 0.120921, 0.115763, 0.120921, 0.126686]"
O=C(OCc1ccccc1)N1[C@H]2C=C[C@@](C)(C1)C[C@@H]2C(=O)OC,"[-0.695885, 0.682533, -0.294243, 0.035124, 0.067488, -0.149565, -0.094751, -0.110404, -0.094751, -0.149565, -0.237228, 0.116004, -0.16809, -0.142901, 0.182662, -0.384973, -0.06914, -0.192396, -0.175848, 0.628067, -0.597523, -0.25366, -0.125141, 0.086517, 0.086517, 0.114678, 0.106331, 0.107685, 0.106331, 0.114678, 0.078969, 0.124084, 0.120996, 0.118809, 0.118809, 0.118809, 0.083851, 0.083851, 0.095143, 0.095143, 0.126183, 0.112266, 0.112266, 0.112266]"
CCOc1c(C=C2Sc3cc4c(cc3N2C)OCO4)c(=O)c1=O,"[-0.369471, 0.113806, -0.160611, 0.127885, -0.054992, -0.298132, 0.151272, 0.041882, -0.044938, -0.224199, 0.15157, 0.175919, -0.288111, 0.116887, 0.003902, -0.221636, -0.267833, 0.229885, -0.270962, 0.316604, -0.508596, 0.231803, -0.525434, 0.120841, 0.120841, 0.120841, 0.086869, 0.086869, 0.11889, 0.171282, 0.169501, 0.133894, 0.133894, 0.133894, 0.087943, 0.087943]"
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]"
CC(C)N(C(=O)C[NH+](C1CC1)C(C)c1ccco1)C(C)C,"[-0.393422, 0.223843, -0.393422, -0.216686, 0.502981, -0.6212, -0.19767, -0.038323, 0.074623, -0.244378, -0.244378, 0.094941, -0.381019, 0.139185, -0.218405, -0.201554, 0.025271, -0.16635, 0.223843, -0.393422, -0.393422, 0.119611, 0.119611, 0.119611, 0.064232, 0.119611, 0.119611, 0.119611, 0.163552, 0.163552, 0.278154, 0.120769, 0.131485, 0.131485, 0.131485, 0.131485, 0.134081, 0.139184, 0.139184, 0.139184, 0.161787, 0.151528, 0.138251, 0.064232, 0.119611, 0.119611, 0.119611, 0.119611, 0.119611, 0.119611]"
CCCCNC(=O)c1ccc(NC(C)=O)c(Cl)c1,"[-0.327487, -0.074116, -0.151525, 0.034799, -0.38766, 0.550211, -0.705171, -0.054382, -0.089423, -0.182309, 0.198398, -0.409261, 0.690433, -0.49132, -0.688931, 0.051844, -0.098424, -0.16703, 0.097369, 0.097369, 0.097369, 0.065697, 0.065697, 0.079058, 0.079058, 0.068124, 0.068124, 0.341319, 0.123271, 0.132273, 0.322155, 0.170268, 0.170268, 0.170268, 0.15367]"
O=C(O[C@H]1c2nc3c(n2CC1)C(=O)C(C)=C(NC(=O)C)C3=O)N,"[-0.736001, 0.809703, -0.34735, 0.152186, 0.248569, -0.462035, 0.02913, -0.034566, 0.021365, -0.029235, -0.201025, 0.403687, -0.455004, 0.004982, -0.367085, 0.076146, -0.420937, 0.677483, -0.70655, -0.496193, 0.383725, -0.471301, -0.739507, 0.09642, 0.110313, 0.110313, 0.120124, 0.120124, 0.138648, 0.138648, 0.138648, 0.383179, 0.164713, 0.164713, 0.164713, 0.404627, 0.404627]"
Cc1noc(C)c1CN1CC(C)(C)Oc2ccc(N)nc21,"[-0.390771, 0.261962, -0.396362, -0.095336, 0.27922, -0.406925, -0.174988, -0.006809, -0.151205, -0.12715, 0.371502, -0.433058, -0.427789, -0.330887, 0.099798, -0.139617, -0.297383, 0.43962, -0.740832, -0.557606, 0.246873, 0.144979, 0.144226, 0.145482, 0.151991, 0.153414, 0.145503, 0.078054, 0.082947, 0.099369, 0.085647, 0.132561, 0.11704, 0.131644, 0.124619, 0.129311, 0.132197, 0.136608, 0.13403, 0.359931, 0.34819]"
s1c(NN=C2[C@H](C)CCCC2)nc(C([O-])=O)c1,"[0.041407, 0.31408, -0.231097, -0.313329, 0.230271, 0.008715, -0.349898, -0.153575, -0.119943, -0.114486, -0.199777, -0.531698, 0.077074, 0.680791, -0.821051, -0.814347, -0.24679, 0.331496, 0.06324, 0.106364, 0.107634, 0.111113, 0.069818, 0.077662, 0.0658, 0.06795, 0.07699, 0.067428, 0.113646, 0.102886, 0.181626]"
[O-][N+](=O)c1cc2c(cc1)O[C@@H]1C3=C(C(=O)c4c(cccc4)C3=O)OC[C@H]21,"[-0.455337, 0.601496, -0.457731, 0.018594, -0.13339, -0.020051, 0.264005, -0.194341, -0.080092, -0.268376, 0.182024, -0.212073, 0.175679, 0.392515, -0.473098, -0.056908, -0.052521, -0.077811, -0.059652, -0.074646, -0.069699, 0.438701, -0.522552, -0.194068, 0.040234, -0.091713, 0.152991, 0.158642, 0.143072, 0.094714, 0.119445, 0.126451, 0.126451, 0.124618, 0.104841, 0.104841, 0.124744]"
Clc1cc(N2C(=S)N(OC)CC2=O)c(C)cc1,"[-0.139958, 0.161464, -0.234236, 0.135038, -0.191993, 0.290394, -0.461985, 0.01261, -0.179309, -0.162804, -0.233954, 0.576325, -0.519089, 0.088818, -0.368244, -0.120969, -0.152897, 0.157931, 0.111555, 0.111555, 0.111555, 0.179071, 0.179071, 0.126151, 0.126151, 0.126151, 0.132295, 0.139307]"
COC(=O)C1=C(C)N(C)C(=O)NC1c1nc(-c2ccccc2)cs1,"[-0.123582, -0.238783, 0.597247, -0.624832, -0.323784, 0.303058, -0.414753, -0.136949, -0.218526, 0.651634, -0.703608, -0.45455, 0.129873, 0.141097, -0.436156, 0.189113, 0.037145, -0.133739, -0.094608, -0.103758, -0.094608, -0.133739, -0.26218, 0.072921, 0.109858, 0.109858, 0.109858, 0.14893, 0.14893, 0.14893, 0.124257, 0.124257, 0.124257, 0.394672, 0.100114, 0.110335, 0.108805, 0.107585, 0.108805, 0.110335, 0.186281]"
COCC(C)n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O,"[-0.131704, -0.293593, -0.003537, 0.126535, -0.395904, -0.086034, 0.097377, -0.119991, 0.439275, -0.508772, -0.163761, -0.147102, 0.123886, -0.148109, -0.102298, -0.206114, 0.336863, -0.521364, -0.015805, -0.128263, 0.343158, -0.504069, 0.491824, -0.601125, 0.094286, 0.094286, 0.094286, 0.086838, 0.086838, 0.088602, 0.134135, 0.134135, 0.134135, 0.147428, 0.145037, 0.141876, 0.152086, 0.419104, 0.165554]"
Cc1ccccc1N1CSc2nnc(-c3cccnc3)n2C1,"[-0.370349, 0.092604, -0.155828, -0.099302, -0.10456, -0.161379, 0.098627, -0.208847, -0.041019, -0.077462, 0.242804, -0.398067, -0.384341, 0.253403, -0.027013, -0.066071, -0.129754, 0.112417, -0.407119, 0.084928, -0.093816, 0.066012, 0.124177, 0.124177, 0.124177, 0.111372, 0.109038, 0.109735, 0.118213, 0.127847, 0.127847, 0.14634, 0.136214, 0.098092, 0.102153, 0.107373, 0.107373]"
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]"
CN1CCN(C(=O)Nc2ccccc2)C2(CCCC2)C1,"[-0.232118, -0.198427, -0.047609, -0.036478, -0.351049, 0.660889, -0.610474, -0.453517, 0.256278, -0.21364, -0.086248, -0.13529, -0.086248, -0.21364, 0.229821, -0.205623, -0.108505, -0.108505, -0.205623, -0.101651, 0.09683, 0.09683, 0.09683, 0.069917, 0.069917, 0.084829, 0.084829, 0.352498, 0.125241, 0.108141, 0.104416, 0.108141, 0.125241, 0.077678, 0.077678, 0.065159, 0.065159, 0.065159, 0.065159, 0.077678, 0.077678, 0.076324, 0.076324]"
Clc1ccc(OCCCNC2=N[C@@H](c3occc3)NC(N)=N2)cc1,"[-0.166645, 0.122696, -0.133985, -0.223409, 0.257376, -0.282455, 0.070029, -0.184835, 0.041854, -0.442623, 0.578943, -0.775436, 0.282727, 0.131188, -0.173949, 0.013647, -0.205554, -0.237316, -0.492805, 0.645947, -0.693667, -0.746003, -0.196341, -0.144027, 0.133453, 0.136576, 0.072574, 0.074326, 0.092909, 0.099433, 0.059975, 0.057907, 0.319185, 0.065408, 0.125747, 0.149252, 0.154751, 0.36273, 0.384183, 0.393873, 0.135646, 0.136717]"
CC(C)CN(Cc1ccccc1Br)S(=O)(=O)CC#N,"[-0.365611, 0.103158, -0.364366, -0.050045, -0.295683, -0.060357, 0.039694, -0.129169, -0.088696, -0.073353, -0.140027, 0.064986, -0.10657, 1.18172, -0.606209, -0.608325, -0.38365, 0.408464, -0.489628, 0.108524, 0.107336, 0.102048, 0.053768, 0.089585, 0.106664, 0.104331, 0.096629, 0.078159, 0.095283, 0.094861, 0.123716, 0.113686, 0.118936, 0.128467, 0.230073, 0.211604]"
O=C(c1cccs1)C1C2C(=O)C3OCC(O3)C12,"[-0.555003, 0.489223, -0.150083, -0.083571, -0.118328, -0.146935, 0.116963, -0.165619, -0.171233, 0.437598, -0.525861, 0.227505, -0.338497, -0.003908, 0.154613, -0.339883, -0.114473, 0.140195, 0.143701, 0.178728, 0.150194, 0.142973, 0.101328, 0.096849, 0.096849, 0.096631, 0.140044]"
Ic1cc(-c2ncsc2C(=O)N)ccc1,"[-0.116361, -0.003792, -0.134636, 0.050875, 0.208048, -0.405019, 0.044657, 0.120737, -0.220267, 0.63227, -0.669089, -0.687844, -0.134636, -0.003792, -0.127454, 0.123696, 0.181848, 0.386447, 0.386447, 0.123696, 0.117186, 0.126985]"
CC([NH3+])c1nnc(-c2c(C(=O)[O-])cccc2C(=O)[O-])o1,"[-0.387219, 0.147634, -0.464801, 0.327122, -0.325637, -0.355495, 0.380289, -0.046974, -0.057259, 0.673482, -0.725421, -0.781012, -0.100722, -0.068261, -0.098644, -0.049162, 0.688055, -0.796191, -0.813203, -0.208113, 0.135812, 0.135812, 0.135812, 0.147589, 0.378956, 0.378956, 0.378956, 0.123586, 0.122468, 0.123586]"
Cc1sc(Br)cc1C(O)C(C)[NH3+],"[-0.361919, 0.060095, 0.027429, 0.002223, -0.070192, -0.204506, -0.053598, 0.186446, -0.595312, 0.180474, -0.402745, -0.47231, 0.133465, 0.133465, 0.133465, 0.14739, 0.055457, 0.43972, 0.087976, 0.129844, 0.129844, 0.129844, 0.394481, 0.394481, 0.394481]"
N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)C1CCC(C2)[NH2+]1,"[-0.533418, 0.340599, -0.172866, 0.454375, -0.641024, -0.513596, 0.290697, -0.139525, 0.049087, 0.17915, -0.262076, 0.008428, -0.121612, -0.126038, -0.084129, -0.204554, 0.208475, -0.210391, 0.133279, -0.179494, -0.181412, 0.162079, -0.272801, -0.252569, 0.389225, 0.389225, 0.17884, 0.119668, 0.110842, 0.112298, 0.142847, 0.099042, 0.102391, 0.102391, 0.102252, 0.102252, 0.101643, 0.134011, 0.134011, 0.374198, 0.374198]"
O=C([O-])c1c(F)cc(F)c(-c2c(F)cc(F)c(C(=O)[O-])c2F)c1F,"[-0.802472, 0.745809, -0.800067, -0.320682, 0.339306, -0.139282, -0.379389, 0.309163, -0.138129, -0.17013, -0.176815, 0.311301, -0.137669, -0.375899, 0.337042, -0.13768, -0.319538, 0.744938, -0.799565, -0.802219, 0.28469, -0.126198, 0.281942, -0.124675, 0.200337, 0.195881]"
C/C1=C/CCC2(C)OC3CC(C)C(C)(CC1)C1=C3C(O)(OC1)C2O,"[-0.384836, 0.135467, -0.211979, -0.087041, -0.2199, 0.282055, -0.428646, -0.379324, 0.222048, -0.227265, 0.031731, -0.356383, 0.127709, -0.383528, -0.16179, -0.159916, 0.015648, -0.171709, 0.446584, -0.692208, -0.391784, 0.023292, 0.056569, -0.582106, 0.113371, 0.113371, 0.113371, 0.087265, 0.070748, 0.070748, 0.078417, 0.078417, 0.126816, 0.126816, 0.126816, 0.042858, 0.091212, 0.091212, 0.05447, 0.106817, 0.106817, 0.106817, 0.115059, 0.115059, 0.115059, 0.077248, 0.077248, 0.079911, 0.079911, 0.465959, 0.090753, 0.090753, 0.061751, 0.422243]"
[O-][n+]1onc(-c2ccccc2)c1C[NH+]1CCN(c2ncccn2)CC1,"[-0.407885, 0.410492, -0.0297, -0.250273, 0.133243, 0.023166, -0.128343, -0.084102, -0.080864, -0.083875, -0.12711, -0.015463, -0.083631, 0.001681, -0.064014, -0.054027, -0.208097, 0.477321, -0.473978, 0.170438, -0.236771, 0.168981, -0.478948, -0.049177, -0.073647, 0.133994, 0.117411, 0.115044, 0.119199, 0.133076, 0.14988, 0.169938, 0.345323, 0.119071, 0.143081, 0.100697, 0.110738, 0.105037, 0.141207, 0.102679, 0.114429, 0.103051, 0.085694, 0.135036]"
CC1(C)CC(Cc2nc(C3CCOC3)no2)CC(C)(C)[NH2+]1,"[-0.428364, 0.359379, -0.428364, -0.25703, 0.060524, -0.271498, 0.460363, -0.565498, 0.351928, -0.068586, -0.176964, 0.07803, -0.366094, 0.055733, -0.33566, -0.078841, -0.25703, 0.359379, -0.428364, -0.428364, -0.335495, 0.135244, 0.135244, 0.135244, 0.135244, 0.135244, 0.135244, 0.107943, 0.107943, 0.064259, 0.14391, 0.14391, 0.114916, 0.103628, 0.103628, 0.057757, 0.057757, 0.067115, 0.067115, 0.107943, 0.107943, 0.135244, 0.135244, 0.135244, 0.135244, 0.135244, 0.135244, 0.361058, 0.361058]"
O=S1(=O)N=C(O)c2sc3cc(Cl)ccc3c21,"[-0.589022, 1.225243, -0.589022, -0.64853, 0.553972, -0.459166, -0.145752, 0.161288, 0.036665, -0.196108, 0.171852, -0.121839, -0.149592, -0.093566, 0.064058, -0.170333, 0.486278, 0.175149, 0.146958, 0.141467]"
O[C@@H]1C(=C)C[C@@H](O)/C=C(/C)CC[C@H](C(C)C)[C@H]1O,"[-0.623787, 0.145505, 0.104546, -0.386479, -0.249162, 0.299193, -0.663908, -0.289905, 0.160894, -0.381094, -0.168347, -0.147386, -0.062723, 0.097464, -0.364315, -0.362158, 0.168273, -0.62898, 0.447612, 0.04678, 0.149723, 0.135148, 0.093619, 0.114811, 0.021946, 0.427319, 0.102773, 0.118654, 0.114849, 0.116189, 0.07684, 0.088852, 0.068563, 0.076397, 0.057384, 0.041488, 0.104804, 0.102528, 0.102142, 0.106388, 0.101102, 0.103682, 0.036023, 0.396755]"
Cc1cc(=O)c2ccc3c(c2[nH]1)Oc1ccc2c(=O)cc(C)[nH]c2c1O3,"[-0.417642, 0.362739, -0.403976, 0.456435, -0.699393, -0.132971, -0.072459, -0.198948, 0.176696, 0.042633, 0.147866, -0.298761, -0.172178, 0.176794, -0.198947, -0.072251, -0.133194, 0.456448, -0.699463, -0.403433, 0.363166, -0.418539, -0.299121, 0.147834, 0.042715, -0.172076, 0.147025, 0.147025, 0.147025, 0.149916, 0.114244, 0.155177, 0.349604, 0.155177, 0.114244, 0.149916, 0.147025, 0.147025, 0.147025, 0.349604]"
CCCCc1nc(-c2nnc(C[NH3+])o2)c(Cl)[nH]1,"[-0.326612, -0.072576, -0.116882, -0.222253, 0.397273, -0.531867, -0.020297, 0.367851, -0.377358, -0.348079, 0.376118, -0.068881, -0.430625, -0.219204, 0.189132, -0.047045, -0.322814, 0.098705, 0.098705, 0.098705, 0.06495, 0.06495, 0.075712, 0.075712, 0.113867, 0.113867, 0.171457, 0.171457, 0.410088, 0.410088, 0.410088, 0.395768]"
CC(Sc1cccc2cccc(C(=O)[O-])c12)C(=O)[O-],"[-0.329916, -0.05991, -0.120226, 0.021698, -0.1264, -0.087606, -0.149259, 0.076042, -0.149259, -0.08647, -0.124788, -0.085739, 0.689834, -0.836352, -0.81497, 0.008429, 0.698017, -0.822203, -0.834557, 0.114893, 0.114893, 0.114893, 0.101228, 0.111894, 0.114783, 0.116176, 0.116176, 0.110708, 0.117993]"
COc1ccccc1CNC(=O)C1COC(=O)N1C,"[-0.132726, -0.222978, 0.219429, -0.242423, -0.069693, -0.139399, -0.123211, -0.041458, -0.003415, -0.399563, 0.538566, -0.673503, -0.030628, 0.032026, -0.321132, 0.67514, -0.681374, -0.167448, -0.206712, 0.106106, 0.106106, 0.106106, 0.127658, 0.111064, 0.105255, 0.116857, 0.081866, 0.081866, 0.351123, 0.123204, 0.109787, 0.109787, 0.117904, 0.117904, 0.117904]"
O[C@]1(c2ccccc2)c2c(cccc2)[C@H]2[N@H+](C1)CCC2,"[-0.607822, 0.266538, 0.003934, -0.131655, -0.093753, -0.10175, -0.093526, -0.131418, -0.048197, 0.012556, -0.13755, -0.092167, -0.093707, -0.117606, 0.07907, -0.018712, -0.129495, -0.032844, -0.138506, -0.173662, 0.429052, 0.110715, 0.109155, 0.10483, 0.106449, 0.109129, 0.118398, 0.112178, 0.11257, 0.117189, 0.124732, 0.332799, 0.135551, 0.135461, 0.120516, 0.115337, 0.093667, 0.09074, 0.094812, 0.106993]"
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)=O,"[-0.489953, 0.673042, -0.740718, -0.427397, -0.002107, 0.373408, -0.637488, -0.404416, 0.123207, 0.079665, -0.644188, 0.120263, -0.558278, 0.092639, -0.322313, 0.723663, -0.51388, -0.612537, 0.159937, 0.159937, 0.159937, 0.343744, 0.109252, 0.058604, 0.383266, 0.068187, 0.061629, 0.061629, 0.447753, 0.086049, 0.459155, 0.096358, 0.170652, 0.170652, 0.170652]"
COC(=O)C(C)Oc1cccc(-c2csc(N)n2)c1,"[-0.125607, -0.242823, 0.595768, -0.607209, 0.102767, -0.387553, -0.291524, 0.277795, -0.231107, -0.065423, -0.171805, 0.074922, 0.19257, -0.311076, -0.000681, 0.412981, -0.656057, -0.596103, -0.282772, 0.116599, 0.116599, 0.116599, 0.101533, 0.134659, 0.134659, 0.134659, 0.13595, 0.112466, 0.098544, 0.173204, 0.39875, 0.39875, 0.139966]"
C[NH2+]CCS(=O)(=O)N(C)c1c(C)cccc1C,"[-0.210201, -0.149758, 0.022539, -0.370132, 1.196464, -0.638773, -0.638773, -0.279795, -0.211164, 0.041451, 0.101483, -0.371129, -0.170046, -0.084462, -0.170046, 0.101483, -0.371129, 0.136734, 0.136734, 0.136734, 0.376763, 0.376763, 0.114894, 0.114894, 0.190061, 0.190061, 0.119993, 0.119993, 0.119993, 0.121906, 0.121906, 0.121906, 0.113439, 0.11006, 0.113439, 0.121906, 0.121906, 0.121906]"
NC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCCC2,"[-0.672096, 0.646498, -0.708468, -0.240454, 0.153317, -0.371007, 0.645901, -0.654615, -0.257059, 0.033609, 0.092243, -0.119599, -0.092972, -0.080633, -0.093715, -0.116758, -0.000121, -0.024238, 0.031265, -0.157216, -0.117011, -0.116972, -0.144743, 0.381202, 0.381202, 0.348026, 0.124384, 0.119536, 0.115667, 0.119536, 0.124384, 0.08834, 0.08834, 0.073192, 0.073192, 0.075102, 0.075102, 0.08882, 0.08882]"
Cc1cc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)ncn1,"[-0.41859, 0.400773, -0.285649, 0.257156, -0.072627, 0.059902, -0.439481, 0.582227, -0.616868, -0.01095, -0.347271, -0.347271, 0.267274, -0.106227, -0.106227, -0.106227, -0.40334, 0.287901, -0.51215, 0.140503, 0.140503, 0.140503, 0.171557, 0.110697, 0.343614, 0.095892, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.112531, 0.099192]"
O=C(Cn1ccnn1)CC12CC3CC(CC(C3)C1)C2,"[-0.513907, 0.545731, -0.228261, 0.198123, -0.106481, -0.048274, -0.316911, -0.22384, -0.345063, 0.17833, -0.217774, 0.044983, -0.190871, 0.044983, -0.190871, 0.044983, -0.190871, -0.217774, -0.217774, 0.163104, 0.163104, 0.194701, 0.155371, 0.134326, 0.134326, 0.076678, 0.076678, 0.043781, 0.0692, 0.0692, 0.043781, 0.0692, 0.0692, 0.043781, 0.0692, 0.0692, 0.076678, 0.076678, 0.076678, 0.076678]"
Cc1oc(C(=O)[O-])cc1CSc1ccccc1O,"[-0.409213, 0.256129, -0.207433, 0.034453, 0.662199, -0.822607, -0.820621, -0.236318, -0.030011, -0.149062, -0.159515, -0.065358, -0.114658, -0.141508, -0.067932, -0.247761, 0.300047, -0.533695, 0.141221, 0.141221, 0.141221, 0.1629, 0.116564, 0.116564, 0.11504, 0.106769, 0.109176, 0.140921, 0.461266]"
CC(C)(C)[NH+](CCC(=O)[O-])CC(=O)Nc1nccs1,"[-0.430985, 0.359409, -0.430985, -0.430985, -0.057159, -0.014599, -0.31582, 0.758239, -0.811222, -0.856525, -0.214058, 0.599132, -0.578685, -0.411372, 0.336531, -0.46043, 0.044148, -0.23151, 0.042873, 0.139417, 0.139417, 0.139417, 0.139417, 0.139417, 0.139417, 0.139417, 0.139417, 0.139417, 0.295875, 0.107524, 0.107524, 0.134712, 0.134712, 0.182898, 0.182898, 0.391176, 0.127135, 0.184801]"
COc1ccc2c(c1OC)C(=O)OC2Nn1cncn1,"[-0.135374, -0.206891, 0.162623, -0.183333, -0.096294, 0.004543, -0.207076, 0.175232, -0.267141, -0.129136, 0.634475, -0.5905, -0.357869, 0.261172, -0.393506, 0.258614, 0.093228, -0.51523, 0.169785, -0.406539, 0.112181, 0.112181, 0.112181, 0.146849, 0.134569, 0.107393, 0.107393, 0.107393, 0.118365, 0.347941, 0.177086, 0.145685]"
Cn1ncc(C(=O)NC2CCCCC2Oc2ccccc2)c1N,"[-0.241354, 0.1254, -0.465151, 0.006673, -0.31102, 0.574288, -0.684785, -0.437645, 0.11973, -0.182554, -0.112782, -0.110848, -0.2023, 0.168923, -0.305745, 0.272285, -0.239988, -0.073321, -0.149666, -0.077288, -0.225437, 0.331675, -0.679452, 0.128931, 0.128931, 0.128931, 0.148034, 0.335642, 0.061355, 0.08657, 0.08657, 0.067821, 0.067821, 0.068056, 0.068056, 0.088463, 0.088463, 0.051286, 0.126722, 0.108001, 0.103167, 0.108001, 0.126722, 0.361409, 0.361409]"
[NH3+]CC(O)(c1ccc(F)cc1)c1ccc(F)cc1,"[-0.410761, -0.054512, 0.253745, -0.59124, -0.026234, -0.09743, -0.229629, 0.299984, -0.172365, -0.229629, -0.09743, -0.026234, -0.09743, -0.229629, 0.299984, -0.172365, -0.229629, -0.09743, 0.38892, 0.38892, 0.38892, 0.116899, 0.116899, 0.430671, 0.120359, 0.148893, 0.148893, 0.120359, 0.120359, 0.148893, 0.148893, 0.120359]"
[NH3+]CCCC(C(=O)N1CCc2ccccc21)c1ccccn1,"[-0.438551, 0.052962, -0.162673, -0.130561, -0.175343, 0.510494, -0.615413, -0.163358, -0.01153, -0.173195, 0.035999, -0.145871, -0.118881, -0.096159, -0.186414, 0.1422, 0.24517, -0.181166, -0.02131, -0.150115, 0.10555, -0.434651, 0.394464, 0.394464, 0.394464, 0.093453, 0.093453, 0.090542, 0.090542, 0.082411, 0.082411, 0.104531, 0.082363, 0.082363, 0.10475, 0.10475, 0.117229, 0.106, 0.107432, 0.115584, 0.130817, 0.120016, 0.12796, 0.092815]"
CC(C)(C)OC(=O)N1CCc2ccc(F)c(C(=O)[O-])c21,"[-0.432655, 0.453027, -0.432655, -0.432655, -0.355804, 0.683073, -0.591564, -0.219542, -0.004056, -0.168831, 0.012272, -0.113243, -0.257752, 0.280693, -0.159103, -0.269535, 0.743807, -0.817574, -0.835707, 0.147754, 0.126231, 0.126231, 0.126231, 0.126231, 0.126231, 0.126231, 0.126231, 0.126231, 0.126231, 0.082358, 0.082358, 0.099418, 0.099418, 0.12448, 0.145937]"
N#Cc1cc(O)cc(-c2ccc(Cl)c(C(N)=O)c2)c1,"[-0.520126, 0.332079, 0.068097, -0.272312, 0.35495, -0.552598, -0.244575, 0.090893, 0.059511, -0.106469, -0.14639, 0.130348, -0.124786, -0.102121, 0.639701, -0.688933, -0.717079, -0.138932, -0.196619, 0.176072, 0.470414, 0.147479, 0.129823, 0.141798, 0.399106, 0.399106, 0.137574, 0.133991]"
CCC(C)NC(=O)c1cccc(CNC(=O)C2CCCC2)c1,"[-0.320685, -0.134438, 0.218756, -0.387551, -0.423431, 0.55717, -0.704813, -0.040122, -0.120262, -0.085183, -0.135123, 0.083974, -0.015308, -0.415942, 0.569143, -0.710604, -0.091227, -0.134109, -0.119823, -0.119823, -0.134109, -0.165326, 0.100721, 0.100721, 0.100721, 0.075917, 0.075917, 0.052173, 0.115626, 0.115626, 0.115626, 0.342935, 0.120606, 0.114326, 0.11878, 0.080875, 0.080875, 0.337019, 0.085302, 0.075037, 0.075037, 0.068169, 0.068169, 0.068169, 0.068169, 0.075037, 0.075037, 0.122243]"
CCCC(=O)Nc1c(C2=CCCCC2)c(C)nn1C,"[-0.326938, -0.051462, -0.280684, 0.629863, -0.679254, -0.440456, 0.198075, -0.200826, 0.07418, -0.159562, -0.111761, -0.123877, -0.118215, -0.167145, 0.22133, -0.377794, -0.504003, 0.149553, -0.240626, 0.102416, 0.102416, 0.102416, 0.068042, 0.068042, 0.115521, 0.115521, 0.364579, 0.0984, 0.0768, 0.0768, 0.070287, 0.070287, 0.067943, 0.067943, 0.084057, 0.084057, 0.129535, 0.129535, 0.129535, 0.128492, 0.128492, 0.128492]"
S=C1S/C(=C(\c2ccc(F)cc2)C)C(=O)N1,"[-0.480901, 0.266303, 0.024986, -0.198928, 0.208753, 0.015661, -0.100892, -0.224313, 0.297739, -0.168683, -0.224199, -0.100297, -0.385138, 0.5869, -0.547146, -0.35707, 0.127088, 0.154116, 0.153796, 0.127315, 0.143049, 0.143644, 0.135744, 0.402474]"
O=C1N=C(N)NC(=O)C2N=CN(COCCO)C12,"[-0.658891, 0.596169, -0.734011, 0.676425, -0.64365, -0.493202, 0.599549, -0.588448, 0.017463, -0.549326, 0.229839, -0.17711, 0.144559, -0.331804, 0.012274, 0.107076, -0.637414, -0.059521, 0.40832, 0.403445, 0.404968, 0.141944, 0.146257, 0.070211, 0.079707, 0.072016, 0.065372, 0.070232, 0.053888, 0.438538, 0.135125]"
CCC(C#N)c1c[nH]c2cccc(Br)c12,"[-0.330951, -0.100755, -0.031536, 0.369002, -0.559942, -0.077076, -0.041147, -0.266057, 0.177699, -0.198047, -0.089941, -0.186513, 0.074567, -0.116717, -0.092131, 0.106647, 0.106647, 0.106647, 0.084135, 0.084135, 0.113396, 0.133889, 0.366962, 0.133833, 0.110151, 0.123104]"
CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1,"[-0.364455, 0.126465, -0.288083, 0.567082, -0.601365, -0.007113, -0.199819, 0.244846, -0.255802, -0.032976, -0.287186, 0.32994, -0.495705, -0.176215, 0.04268, -0.053549, -0.243092, -0.073727, 0.053338, -0.368657, 0.053338, -0.073727, 0.119258, 0.119258, 0.119258, 0.073678, 0.073678, 0.14484, 0.111908, 0.144736, 0.459771, 0.078684, 0.078684, 0.078031, 0.078031, 0.066977, 0.066977, 0.066977, 0.066977, 0.078031, 0.078031]"
S1C(Nc2ccc(C)cc2)=NC(=O)C1(CO)CO,"[-0.102011, 0.419914, -0.324919, 0.194641, -0.170125, -0.144703, 0.161743, -0.37601, -0.144703, -0.170125, -0.648758, 0.576253, -0.622772, -0.053004, 0.084569, -0.583763, 0.084569, -0.583763, 0.390828, 0.132469, 0.118021, 0.121131, 0.121131, 0.121131, 0.118021, 0.132469, 0.077505, 0.077505, 0.418874, 0.077505, 0.077505, 0.418874]"
CCC([NH3+])(CC)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1,"[-0.32375, -0.165683, 0.247532, -0.503953, -0.165683, -0.32375, 0.056654, -0.141147, 0.190044, -0.100447, -0.003755, -0.162639, -0.140859, -0.011018, -0.319634, 1.274887, -0.5611, -0.679868, -0.679868, -0.040703, -0.215828, -0.302721, 0.110226, 0.110226, 0.110226, 0.10046, 0.10046, 0.403604, 0.403604, 0.403604, 0.10046, 0.10046, 0.110226, 0.110226, 0.110226, 0.187206, 0.117913, 0.117913, 0.073383, 0.079947, 0.079947, 0.088873, 0.088873, 0.076563, 0.076563, 0.215028, 0.215028, 0.215028, 0.083509, 0.083509]"
COC(=O)c1ncn(C)c(=O)c1OCc1ccccc1,"[-0.135363, -0.229614, 0.610985, -0.57227, 0.030334, -0.438607, 0.206519, -0.03818, -0.23675, 0.439075, -0.59365, 0.044962, -0.215762, 0.019029, 0.074548, -0.152535, -0.095586, -0.114508, -0.094618, -0.157462, 0.128539, 0.114926, 0.119588, 0.157204, 0.153091, 0.131806, 0.133163, 0.081136, 0.09347, 0.096582, 0.107886, 0.106983, 0.107542, 0.117535]"
[O-][N+](=O)c1n2c(nc1N(C(C)C)C(C)C)cccc2,"[-0.498348, 0.576612, -0.522458, -0.057732, 0.012731, 0.338669, -0.568853, 0.289552, -0.176271, 0.226814, -0.390645, -0.388221, 0.20954, -0.3857, -0.396291, -0.210661, -0.01415, -0.169182, 0.029968, 0.055103, 0.126647, 0.116276, 0.114872, 0.111291, 0.119374, 0.117081, 0.053029, 0.118538, 0.115946, 0.126854, 0.122811, 0.115189, 0.113522, 0.158533, 0.128142, 0.14002, 0.141397]"
COC(=O)c1cc(Cl)cc(I)c1N,"[-0.126056, -0.250452, 0.603588, -0.587993, -0.188098, -0.14678, 0.122954, -0.145762, -0.149789, -0.060136, -0.064687, 0.293309, -0.620256, 0.111429, 0.111429, 0.111429, 0.137412, 0.151523, 0.348467, 0.348467]"
CCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2,"[-0.369512, 0.123107, -0.258303, 0.184331, -0.311708, 0.083343, 0.10025, -0.624157, -0.271895, 0.145498, 0.039363, -0.289468, 0.26972, -0.414879, -0.414879, 0.521424, -0.646389, -0.37365, 0.117855, 0.117855, 0.117855, 0.067006, 0.067006, 0.128915, 0.067567, 0.067567, 0.434599, 0.134298, 0.134825, 0.134825, 0.134825, 0.134825, 0.134825, 0.134825, 0.378327]"
CC1C(OC(=O)C(O)c2ccccc2)CCC(C)(C)[NH+]1C,"[-0.396007, 0.108515, 0.156549, -0.283366, 0.570289, -0.566469, 0.090585, -0.600161, 0.030123, -0.144568, -0.089298, -0.106681, -0.089298, -0.144568, -0.200841, -0.206365, 0.310837, -0.42918, -0.42918, -0.058638, -0.241797, 0.133804, 0.133804, 0.133804, 0.110449, 0.083386, 0.113159, 0.428279, 0.114585, 0.109919, 0.108826, 0.109919, 0.114585, 0.102133, 0.102133, 0.110882, 0.110882, 0.137011, 0.137011, 0.137011, 0.137011, 0.137011, 0.137011, 0.334756, 0.147384, 0.147384, 0.147384]"
S(C(C)C)CC(=O)Nc1nc2c(cn1)CCc1c-2cccc1,"[-0.178881, 0.132928, -0.365642, -0.365642, -0.311082, 0.637768, -0.6567, -0.451417, 0.557569, -0.507151, 0.238048, -0.027163, 0.097296, -0.475077, -0.150591, -0.171783, 0.09198, -0.037016, -0.108823, -0.109013, -0.07505, -0.161085, 0.081428, 0.113083, 0.113083, 0.113083, 0.113083, 0.113083, 0.113083, 0.167685, 0.167685, 0.362747, 0.110224, 0.096382, 0.096382, 0.097093, 0.097093, 0.101631, 0.113357, 0.110181, 0.11614]"
O=C1C(OC)=C[C@H]2[C@]3(c4c(O)c(OC)ccc4C[C@@H]2[N@H+](C)CC3)C1,"[-0.563325, 0.47007, 0.094202, -0.229648, -0.125793, -0.191029, -0.076215, 0.131638, -0.134348, 0.184526, -0.468317, 0.106684, -0.254098, -0.125268, -0.192784, -0.166052, 0.064514, -0.232795, 0.102091, 0.001133, -0.249004, -0.031994, -0.212443, -0.327684, 0.115588, 0.106183, 0.104505, 0.150495, 0.112665, 0.425618, 0.098594, 0.110782, 0.09741, 0.135417, 0.11383, 0.120098, 0.120622, 0.115986, 0.339875, 0.143548, 0.152389, 0.142896, 0.105914, 0.122644, 0.113432, 0.108833, 0.138382, 0.130231]"
CC(CC(=O)Nc1nnc2ccccn12)NC(=O)c1ccccc1,"[-0.394906, 0.248672, -0.351642, 0.648401, -0.647173, -0.475089, 0.394904, -0.378055, -0.417335, 0.302036, -0.183431, -0.04797, -0.147893, 0.018109, -0.065859, -0.420014, 0.560393, -0.695576, -0.052578, -0.114263, -0.092589, -0.092153, -0.092589, -0.114263, 0.122078, 0.122078, 0.122078, 0.058645, 0.143309, 0.143309, 0.381962, 0.159674, 0.135293, 0.146688, 0.158532, 0.34473, 0.117361, 0.112897, 0.111973, 0.112897, 0.117361]"
CC(C)C[C@@H](C(=Cn1cncn1)c1ccccc1)n1cncn1,"[-0.36247, 0.132486, -0.36247, -0.229265, 0.057104, -0.020684, -0.101965, 0.189543, 0.129485, -0.498799, 0.184004, -0.398995, 0.042898, -0.139129, -0.082137, -0.091172, -0.082137, -0.139129, 0.126667, 0.125748, -0.514222, 0.173524, -0.401198, 0.105479, 0.105479, 0.105479, 0.042903, 0.105479, 0.105479, 0.105479, 0.097171, 0.097171, 0.104387, 0.149768, 0.122491, 0.148928, 0.120594, 0.111774, 0.108781, 0.111774, 0.120594, 0.14776, 0.145344]"
CC(=O)N1CCCC1C1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.482472, 0.600336, -0.691913, -0.196016, -0.013241, -0.134138, -0.167853, 0.084531, 0.059436, -0.163793, -0.131685, -0.023692, -0.19694, 0.332366, -0.314413, 0.363255, -0.526537, 0.535498, -0.614958, -0.163543, -0.20979, 0.605683, -0.607079, -0.139277, -0.211882, 0.155049, 0.155049, 0.155049, 0.074206, 0.074206, 0.085981, 0.085981, 0.093711, 0.093711, 0.059769, 0.056116, 0.090023, 0.090023, 0.089585, 0.089585, 0.083631, 0.083631, 0.130199, 0.130199, 0.130199, 0.13407, 0.13407, 0.13407]"
COc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12,"[-0.128897, -0.186464, 0.442934, -0.46601, 0.288174, -0.174452, 1.121537, -0.648772, -0.660987, -0.116105, -0.081286, -0.083486, -0.05807, -0.084158, -0.078081, -0.202884, -0.13771, 0.066619, 0.178504, -0.179951, -0.12031, 0.170686, -0.214391, 0.11579, 0.114419, 0.122751, 0.127275, 0.126942, 0.122765, 0.126092, 0.131547, 0.167462, 0.198518]"
O=C(OC(C)(C)C)NCCCCC([NH3+])NC(=O)c1ccccc1,"[-0.698076, 0.7505, -0.394796, 0.457371, -0.437473, -0.426659, -0.432822, -0.488158, 0.048437, -0.148323, -0.121258, -0.223421, 0.331413, -0.503454, -0.462158, 0.570153, -0.654539, -0.058261, -0.111052, -0.09121, -0.083971, -0.092543, -0.112529, 0.129537, 0.125402, 0.120366, 0.12266, 0.126268, 0.122576, 0.120695, 0.130276, 0.124795, 0.356277, 0.060876, 0.056813, 0.086677, 0.083958, 0.080174, 0.084143, 0.115341, 0.108719, 0.085217, 0.400832, 0.389552, 0.412997, 0.355623, 0.123614, 0.112064, 0.112724, 0.115473, 0.119179]"
ClC[S@@+](=O)(O)N([C@H](C(=O)OC)C(C)C)CC=C,"[-0.037779, -0.303137, 1.222213, -0.483676, -0.556189, -0.292236, -0.054273, 0.598854, -0.548418, -0.23738, -0.132128, 0.087402, -0.375887, -0.365034, -0.035889, -0.076275, -0.315707, 0.262301, 0.253551, 0.543756, 0.121532, 0.125693, 0.113968, 0.111708, 0.071988, 0.110778, 0.115346, 0.124629, 0.110017, 0.11261, 0.118617, 0.124295, 0.102515, 0.104478, 0.137825, 0.139931]"
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1,"[-0.1324, -0.225456, 0.287891, -0.215345, -0.048037, -0.159045, 1.207393, -0.664953, -0.664953, -0.585842, 0.109146, 0.084628, -0.363113, -0.363113, 0.084628, -0.363113, -0.363113, -0.048037, -0.215345, 0.110885, 0.110885, 0.110885, 0.145067, 0.128442, 0.346046, 0.050019, 0.045874, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.045874, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.128442, 0.145067]"
O=C1N(Cc2ccccc2)C(=O)C(C)(C)OC1(C)C,"[-0.533131, 0.47422, -0.203333, -0.050656, 0.071917, -0.146838, -0.094866, -0.105471, -0.094866, -0.146838, 0.47422, -0.533131, 0.273087, -0.418306, -0.418306, -0.364974, 0.273087, -0.418306, -0.418306, 0.105002, 0.105002, 0.110447, 0.108689, 0.107743, 0.108689, 0.110447, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398, 0.135398]"
Cc1cc(Sc2cc(N)cc(S(N)(=O)=O)c2)n(C)n1,"[-0.386872, 0.269812, -0.339551, 0.063432, -0.083778, 0.102459, -0.243656, 0.328532, -0.697221, -0.209405, -0.091659, 1.285172, -0.830768, -0.671963, -0.671963, -0.190302, 0.204977, -0.255889, -0.487414, 0.131038, 0.131038, 0.131038, 0.167029, 0.148092, 0.360248, 0.360248, 0.143384, 0.408681, 0.408681, 0.12828, 0.129434, 0.129434, 0.129434]"
CC(C)(C[NH+]1CC(C)(C)C(C)(O)C1)[NH+]1CCOCC1,"[-0.451906, 0.305671, -0.451906, -0.159699, 0.026669, -0.101642, 0.130394, -0.385306, -0.385306, 0.327889, -0.430957, -0.624347, -0.137203, -0.053714, -0.090384, 0.0476, -0.328262, 0.0476, -0.090384, 0.152792, 0.152792, 0.152792, 0.152792, 0.152792, 0.152792, 0.149905, 0.149905, 0.306095, 0.126357, 0.126357, 0.117261, 0.117261, 0.117261, 0.117261, 0.117261, 0.117261, 0.130673, 0.130673, 0.130673, 0.42951, 0.147833, 0.147833, 0.331138, 0.136715, 0.136715, 0.082765, 0.082765, 0.082765, 0.082765, 0.136715, 0.136715]"
COCCOc1ncccc1-c1noc(C2CCC[NH+]2C2CCC2)n1,"[-0.135043, -0.302559, 0.024341, 0.030648, -0.257651, 0.403829, -0.431235, 0.137864, -0.182824, -0.024774, -0.137058, 0.341073, -0.304999, -0.087475, 0.379525, 0.027828, -0.160247, -0.139279, -0.036914, -0.028305, 0.098219, -0.197781, -0.126025, -0.197781, -0.481977, 0.096181, 0.096181, 0.096181, 0.073806, 0.073806, 0.082391, 0.082391, 0.099727, 0.135475, 0.124754, 0.164989, 0.108325, 0.108325, 0.100139, 0.100139, 0.12093, 0.12093, 0.327588, 0.090699, 0.104658, 0.104658, 0.083507, 0.083507, 0.104658, 0.104658]"
O=C(OCC)C[C@]12c3c(cccc3)CC[C@]1(C)[NH2+]CCC2,"[-0.599497, 0.664583, -0.302372, 0.125766, -0.369695, -0.354863, 0.06591, -0.009495, 0.061214, -0.150551, -0.093849, -0.10022, -0.129367, -0.148157, -0.217376, 0.247855, -0.423105, -0.243782, 0.001897, -0.153663, -0.191347, 0.064497, 0.076212, 0.123678, 0.11447, 0.10672, 0.152991, 0.133027, 0.109069, 0.105101, 0.104357, 0.103561, 0.091583, 0.097593, 0.105003, 0.105956, 0.144432, 0.137807, 0.129653, 0.367441, 0.349402, 0.111039, 0.104484, 0.094802, 0.106449, 0.089954, 0.090832]"
COc1ccc(Br)cc1CC([NH3+])CC(F)(F)F,"[-0.133013, -0.204866, 0.200773, -0.214816, -0.121421, 0.089552, -0.159807, -0.184081, 0.015112, -0.229305, 0.235052, -0.489161, -0.44386, 0.809805, -0.264755, -0.264272, -0.263741, 0.107695, 0.107695, 0.107695, 0.138057, 0.131754, 0.141717, 0.118393, 0.118393, 0.089241, 0.404013, 0.404013, 0.404013, 0.175062, 0.175062]"
n1c2n(C(C)C)nc(C#Cc3ccncc3)c2c(N)nc1,"[-0.5465, 0.290571, 0.07357, 0.204612, -0.388282, -0.386369, -0.357761, 0.215758, -0.12639, -0.081684, 0.172327, -0.175877, 0.110415, -0.422125, 0.111933, -0.172921, -0.264894, 0.509096, -0.621645, -0.583234, 0.305505, 0.06507, 0.130257, 0.11377, 0.121029, 0.114336, 0.12905, 0.120597, 0.145034, 0.102283, 0.099371, 0.142067, 0.394244, 0.366613, 0.090175]"
Cc1c(C)c(C)c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1C,"[-0.369055, 0.06183, 0.040166, -0.361392, 0.070989, -0.376371, -0.095714, 0.026829, 0.177997, -0.261056, 0.342881, -0.517645, 0.533412, -0.602645, -0.161677, -0.207744, 0.597414, -0.588571, -0.07372, -0.22162, 0.062737, -0.37445, 0.043844, -0.365451, 0.122748, 0.121755, 0.123327, 0.118231, 0.119164, 0.121636, 0.126184, 0.106426, 0.130523, 0.133576, 0.130548, 0.130327, 0.124916, 0.138382, 0.14011, 0.130071, 0.113392, 0.124882, 0.121417, 0.12124, 0.120157]"
C[NH+]1C(CO)C(O)C(O)C1n1cnc2c(N)ncnc12,"[-0.242902, -0.027577, -0.002822, 0.067934, -0.593929, 0.153025, -0.583941, 0.132599, -0.601047, 0.121678, -0.114893, 0.151001, -0.44209, -0.042834, 0.454006, -0.623286, -0.57065, 0.291389, -0.532172, 0.275546, 0.15033, 0.15033, 0.15033, 0.343404, 0.119419, 0.083068, 0.083068, 0.430155, 0.082118, 0.447777, 0.110066, 0.452268, 0.135167, 0.126251, 0.387815, 0.387815, 0.091586]"
O=C1CS(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2N1,"[-0.636416, 0.645447, -0.426136, 0.647399, -0.687619, -0.118601, -0.063878, -0.088763, -0.076545, 0.904065, -0.510818, -0.510818, 0.562933, -0.204513, -0.204513, -0.204513, -0.161319, 0.240169, -0.424264, 0.216773, 0.216773, 0.150245, 0.149635, 0.184728, 0.400551]"
COc1cc2c(cc1OC)C(=O)C(Cc1cccnc1)C2,"[-0.132835, -0.213066, 0.196606, -0.279179, 0.130997, -0.115166, -0.21342, 0.150834, -0.234551, -0.123854, 0.456541, -0.594616, -0.085647, -0.186074, 0.075766, -0.100445, -0.136282, 0.091461, -0.432596, 0.05226, -0.203424, 0.111651, 0.111651, 0.111651, 0.147324, 0.131278, 0.111651, 0.111651, 0.111651, 0.099489, 0.097131, 0.097131, 0.125867, 0.127618, 0.090609, 0.098661, 0.10584, 0.10584]"
CC(c1ccccc1)c1ncc(-c2ccncc2)o1,"[-0.340615, -0.059013, 0.079074, -0.151184, -0.091358, -0.110295, -0.091358, -0.151184, 0.401312, -0.481138, -0.063048, 0.136914, 0.081153, -0.178841, 0.110354, -0.442491, 0.110354, -0.178841, -0.209116, 0.115519, 0.115519, 0.115519, 0.107862, 0.109235, 0.107186, 0.10702, 0.107186, 0.109235, 0.162097, 0.138966, 0.097506, 0.097506, 0.138966]"
COc1ccc(C(=O)Nn2nnc3ccccc3c2=O)cc1OC,"[-0.14323, -0.177769, 0.160648, -0.213686, -0.103536, -0.06657, 0.557362, -0.619374, -0.35586, 0.08361, -0.062971, -0.241716, 0.181848, -0.134213, -0.042696, -0.070415, -0.06935, -0.10654, 0.470615, -0.566024, -0.217477, 0.159555, -0.229304, -0.125868, 0.106789, 0.117474, 0.107826, 0.140346, 0.119678, 0.367368, 0.141174, 0.126367, 0.130634, 0.131114, 0.149788, 0.10252, 0.096778, 0.095109]"
CC1=C(c2ccccc2)C(=C2C=CC(=O)C=C2O)NN1,"[-0.397309, 0.252142, -0.17763, 0.09855, -0.144036, -0.089509, -0.107416, -0.089509, -0.144036, 0.17831, -0.189633, -0.074035, -0.332062, 0.443963, -0.818986, -0.461665, 0.336861, -0.516573, -0.15887, -0.180361, 0.145321, 0.145321, 0.145321, 0.113452, 0.107223, 0.108962, 0.107223, 0.113452, 0.097659, 0.118011, 0.149393, 0.460065, 0.357094, 0.403305]"
CC(=CC(=O)N1CCN(c2ccccc2)CC1)N1CCCC1,"[-0.409268, 0.314609, -0.533947, 0.537127, -0.704382, -0.202039, -0.039407, -0.040411, -0.245461, 0.176018, -0.2017, -0.083285, -0.136314, -0.083285, -0.2017, -0.040411, -0.039407, -0.078511, -0.021291, -0.135669, -0.135669, -0.021291, 0.134339, 0.134339, 0.134339, 0.118307, 0.080402, 0.080402, 0.079159, 0.079159, 0.117073, 0.104883, 0.102482, 0.104883, 0.117073, 0.079159, 0.079159, 0.080402, 0.080402, 0.072952, 0.072952, 0.081981, 0.081981, 0.081981, 0.081981, 0.072952, 0.072952]"
Brc1ccc(C(=O)C[n+]2cn(C=C)cc2)cc1,"[-0.120985, 0.136276, -0.141439, -0.058146, -0.058793, 0.460797, -0.501782, -0.189307, 0.079194, 0.058853, 0.080145, 0.0149, -0.346942, -0.093157, -0.087218, -0.074618, -0.142789, 0.142058, 0.117674, 0.182377, 0.175796, 0.203241, 0.155293, 0.168527, 0.171974, 0.18575, 0.195626, 0.145683, 0.141011]"
C[NH+](C1CCCCC1)C(C[NH+]1CC[NH2+]CC1)c1cccs1,"[-0.259183, -0.031763, 0.118499, -0.188188, -0.111505, -0.127835, -0.111505, -0.188188, 0.060037, -0.121986, 0.001263, -0.080705, -0.035667, -0.192667, -0.035667, -0.080705, -0.070331, -0.138806, -0.112415, -0.174949, 0.088085, 0.152213, 0.152213, 0.152213, 0.328527, 0.098188, 0.088021, 0.088021, 0.073399, 0.073399, 0.070959, 0.070959, 0.073399, 0.073399, 0.088021, 0.088021, 0.138808, 0.14934, 0.14934, 0.342391, 0.144842, 0.144842, 0.138869, 0.138869, 0.376375, 0.376375, 0.138869, 0.138869, 0.144842, 0.144842, 0.152088, 0.133446, 0.170222]"
O(c1c(OC)cc2ncc(N(c3ccccc3)C)nc2c1)C,"[-0.207839, 0.192359, 0.158385, -0.177957, -0.135494, -0.301691, 0.15329, -0.372391, -0.001427, 0.302599, -0.140131, 0.162373, -0.177342, -0.082712, -0.105446, -0.082318, -0.172542, -0.216451, -0.472936, 0.192799, -0.311021, -0.126123, 0.115072, 0.105624, 0.105643, 0.138704, 0.097533, 0.131408, 0.112005, 0.106765, 0.111104, 0.124945, 0.10125, 0.121845, 0.107391, 0.144434, 0.096159, 0.101234, 0.100902]"
N#CC[NH+](CC(=O)NC(c1ccccc1)c1nccs1)C1CC1,"[-0.461172, 0.344617, -0.113774, 0.021924, -0.206438, 0.582905, -0.612818, -0.414697, 0.080042, 0.03507, -0.149707, -0.086036, -0.103243, -0.089747, -0.146012, 0.143179, -0.419792, 0.043125, -0.214171, 0.085183, 0.054262, -0.25136, -0.249531, 0.207917, 0.200121, 0.33316, 0.185289, 0.179541, 0.353066, 0.100925, 0.121495, 0.108296, 0.108714, 0.109867, 0.120783, 0.12598, 0.185254, 0.115633, 0.138159, 0.15488, 0.141949, 0.137159]"
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(=O)N1C1CCCCC1,"[-0.202338, -0.115238, 0.657243, -0.688613, -0.481074, 0.558453, -0.655946, -0.16109, 0.283089, -0.559752, 0.405322, -0.049727, -0.180319, 0.551525, -0.551042, -0.219972, 0.165743, -0.191386, -0.11657, -0.130223, -0.118767, -0.191868, 0.127657, 0.127657, 0.127657, 0.40379, 0.177988, 0.177988, 0.071086, 0.086911, 0.086911, 0.072402, 0.072402, 0.070737, 0.070737, 0.072402, 0.072402, 0.086911, 0.086911]"
S=C(NC[C@]1(C)CC(C)(C)C[C@@H](O)C1)c1cc([N+]([O-])=O)ccc1,"[-0.633804, 0.321101, -0.2301, -0.053995, 0.18036, -0.384484, -0.238031, 0.240582, -0.390097, -0.390097, -0.254469, 0.282309, -0.675176, -0.269958, 0.028154, -0.143563, 0.058782, 0.601595, -0.423616, -0.418987, -0.112494, -0.061228, -0.086142, 0.332909, 0.086148, 0.086148, 0.111553, 0.111553, 0.111553, 0.087537, 0.087537, 0.107199, 0.107199, 0.107199, 0.107199, 0.107199, 0.107199, 0.088866, 0.088866, 0.028014, 0.435536, 0.09773, 0.09773, 0.151005, 0.142808, 0.130718, 0.133955]"
Cc1nonc1-c1nc(-c2c(C)ncc3c2CC[NH2+]C3)no1,"[-0.402956, 0.260888, -0.265039, 0.094191, -0.172165, 0.016068, 0.385885, -0.472827, 0.337321, -0.140649, 0.321671, -0.414139, -0.443995, 0.074611, -0.02148, 0.099611, -0.199776, -0.000369, -0.202819, -0.046467, -0.272868, -0.052142, 0.155091, 0.163892, 0.16157, 0.136363, 0.141087, 0.142146, 0.115435, 0.126209, 0.121341, 0.1105, 0.11235, 0.388419, 0.378494, 0.130031, 0.134515]"
CC(c1nccs1)N(C)c1nc2nonc2nc1NC1CCCC1,"[-0.381452, 0.116915, 0.15227, -0.434905, 0.042779, -0.219705, 0.084606, -0.222495, -0.219235, 0.286467, -0.36124, 0.23119, -0.268829, 0.084741, -0.335806, 0.260168, -0.483531, 0.314409, -0.338449, 0.187781, -0.179418, -0.118008, -0.109611, -0.173209, 0.128014, 0.136523, 0.122622, 0.077573, 0.124385, 0.183517, 0.110364, 0.1239, 0.119987, 0.297973, 0.055261, 0.087734, 0.079273, 0.067837, 0.07162, 0.065542, 0.066432, 0.083786, 0.082222]"
O=C1OC[C@H]2O[C@H]2c2ccc(cc2)Oc2c(O)ccc(c2)CC1,"[-0.655551, 0.675459, -0.30169, 0.017304, 0.076305, -0.359569, 0.067479, 0.036452, -0.11501, -0.196277, 0.248938, -0.196277, -0.11501, -0.290074, 0.148919, 0.226004, -0.55002, -0.231577, -0.156151, 0.096553, -0.264444, -0.1348, -0.291089, 0.094311, 0.094311, 0.111288, 0.104334, 0.124338, 0.14784, 0.14784, 0.124338, 0.467818, 0.142306, 0.11569, 0.120482, 0.098133, 0.098133, 0.136484, 0.136484]"
CCN(C(=O)C(C)C)C(c1cccnc1)c1ccc2c(c1)CCO2,"[-0.353148, 0.017473, -0.197959, 0.507387, -0.660473, -0.000534, -0.349289, -0.349289, 0.04781, 0.010961, -0.084053, -0.13027, 0.093063, -0.42452, 0.069105, 0.014314, -0.118505, -0.217556, 0.21912, 0.008687, -0.168608, -0.189684, 0.081176, -0.306169, 0.111784, 0.111784, 0.111784, 0.078223, 0.078223, 0.075526, 0.112236, 0.112236, 0.112236, 0.112236, 0.112236, 0.112236, 0.082477, 0.11467, 0.128289, 0.09038, 0.096527, 0.105284, 0.137339, 0.126786, 0.105085, 0.105085, 0.07415, 0.07415]"
S=C(N1CC=CCC1)NN=C(c1ncccc1)C,"[-0.767901, 0.388463, -0.10305, -0.002188, -0.16041, -0.111222, -0.140549, -0.042463, -0.195039, -0.258513, 0.234403, 0.185073, -0.447595, 0.111835, -0.147178, -0.021108, -0.171871, -0.413673, 0.093848, 0.089174, 0.12183, 0.10748, 0.090075, 0.104928, 0.116153, 0.103572, 0.285445, 0.09864, 0.130055, 0.120819, 0.142626, 0.150841, 0.161907, 0.145593]"
Cc1ccn(N2CCc3ccccc32)c(=O)c1C#Cc1cncnc1,"[-0.377699, 0.215099, -0.248177, 0.028767, -0.001566, -0.11693, -0.044819, -0.174013, 0.043737, -0.139419, -0.115017, -0.093271, -0.178081, 0.081245, 0.466669, -0.676708, -0.1089, -0.060126, -0.144211, 0.063724, 0.120675, -0.418084, 0.273465, -0.416174, 0.119441, 0.141381, 0.125611, 0.141808, 0.149315, 0.147928, 0.081003, 0.09637, 0.099696, 0.104382, 0.117, 0.106549, 0.111591, 0.127259, 0.123766, 0.10229, 0.124424]"
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(F)cc2)n(C)c1=O,"[-0.206078, -0.172578, 0.493243, -0.621286, -0.154925, 0.26791, -0.50103, 0.393418, -0.032277, -0.188425, 0.548365, -0.50624, -0.198085, 0.183009, -0.153539, -0.214998, 0.291492, -0.170376, -0.214998, -0.153539, -0.111136, -0.198619, 0.589812, -0.657028, 0.124881, 0.124881, 0.124881, 0.180975, 0.180975, 0.128571, 0.156, 0.156, 0.128571, 0.127392, 0.127392, 0.127392]"
Cc1ccc(O)c(CNc2nn(-c3ccccc3Cl)cc2C)n1,"[-0.403475, 0.286161, -0.168033, -0.180238, 0.238034, -0.512377, 0.109298, -0.038509, -0.449488, 0.28503, -0.506317, 0.051888, 0.086283, -0.14711, -0.095945, -0.071152, -0.155939, 0.076551, -0.084561, -0.121168, -0.004448, -0.341393, -0.448884, 0.124192, 0.124192, 0.124192, 0.12568, 0.148454, 0.458021, 0.091486, 0.091486, 0.296289, 0.135856, 0.115406, 0.115666, 0.138357, 0.15346, 0.117684, 0.117684, 0.117684]"
Cn1c(=O)c2cn3c(c2n(C)c1=O)C(c1ccco1)Nc1ccccc1-3,"[-0.197914, -0.193009, 0.541471, -0.642173, -0.234379, -0.052325, 0.042374, -0.023583, 0.062997, -0.089783, -0.205075, 0.5939, -0.67194, 0.064624, 0.145733, -0.240503, -0.208519, 0.015434, -0.161638, -0.42997, 0.167181, -0.200274, -0.092371, -0.125921, -0.171236, 0.058298, 0.121726, 0.121726, 0.121726, 0.153507, 0.119433, 0.119433, 0.119433, 0.10726, 0.163026, 0.146929, 0.127863, 0.335272, 0.132049, 0.110158, 0.10925, 0.13981]"
CCC(CC)N(C)C(=O)C(O)C(O)c1nc2ccccc2s1,"[-0.319977, -0.135589, 0.113983, -0.136418, -0.319764, -0.13664, -0.225942, 0.460474, -0.654843, 0.086762, -0.569164, 0.146794, -0.59842, 0.169644, -0.44298, 0.185371, -0.161859, -0.09501, -0.096383, -0.127052, -0.016367, -0.006843, 0.103616, 0.097928, 0.102514, 0.077994, 0.086948, 0.061227, 0.080957, 0.075726, 0.102165, 0.099675, 0.103718, 0.124813, 0.112946, 0.108698, 0.086491, 0.435439, 0.084892, 0.45246, 0.13079, 0.110275, 0.112584, 0.128364]"
Cc1cc(N2c3ccccc3CC2C)n2ncnc2n1,"[-0.40546, 0.403871, -0.390549, 0.320407, -0.134944, 0.123237, -0.181997, -0.090109, -0.112879, -0.143209, 0.041798, -0.216484, 0.177838, -0.39569, 0.023003, -0.315376, 0.193249, -0.615283, 0.459844, -0.587951, 0.139526, 0.139526, 0.139526, 0.158266, 0.134306, 0.110731, 0.110188, 0.123565, 0.111696, 0.111696, 0.063039, 0.117684, 0.117684, 0.117684, 0.151573]"
P([O-])([O-])(=O)COc1noc(C(C)(C)C)c1CC([NH3+])C([O-])=O,"[1.284899, -0.857823, -0.926813, -0.929598, -0.212772, -0.239453, 0.3103, -0.26774, -0.080943, 0.129748, 0.224401, -0.369202, -0.374223, -0.377715, -0.171429, -0.161131, 0.052615, -0.418533, 0.593168, -0.681251, -0.651235, 0.024605, 0.047961, 0.071693, 0.116625, 0.100225, 0.111643, 0.08149, 0.124147, 0.128154, 0.079473, 0.093429, 0.09993, 0.104975, 0.04719, 0.306351, 0.270539, 0.316298]"
O=C1O[C@@H]2C(C)(C)Oc3c(cc(C#N)cc3)[C@H]2[N@@H+](C)[C@H]1C(C)C,"[-0.545973, 0.585814, -0.275801, 0.042929, 0.344765, -0.435039, -0.422037, -0.277164, 0.256072, -0.070818, -0.115431, 0.004717, 0.332622, -0.539623, -0.074369, -0.195505, 0.026797, 0.007078, -0.246306, -0.076177, 0.092496, -0.3621, -0.377273, 0.07711, 0.143081, 0.139563, 0.144689, 0.137028, 0.139804, 0.1387, 0.16667, 0.139697, 0.154259, 0.15448, 0.356038, 0.153556, 0.14721, 0.160805, 0.168055, 0.073673, 0.122007, 0.122938, 0.111587, 0.125342, 0.122408, 0.12163]"
NC(=O)c1ccccc1Oc1c(N)cccc1Cl,"[-0.686493, 0.638979, -0.715609, -0.16472, -0.088011, -0.130083, -0.047731, -0.222357, 0.25308, -0.228978, 0.056052, 0.230561, -0.670585, -0.228044, -0.074044, -0.21349, 0.069074, -0.110026, 0.380471, 0.380471, 0.12086, 0.115093, 0.116635, 0.130379, 0.355843, 0.355843, 0.129088, 0.117166, 0.130576]"
CCn1cncc1S(=O)(=O)Oc1cccc(OC)c1,"[-0.356156, 0.008423, 0.048206, 0.152674, -0.459998, 0.045005, -0.173878, 1.200865, -0.576569, -0.576569, -0.374069, 0.319486, -0.250165, -0.033528, -0.270509, 0.295081, -0.241241, -0.12906, -0.361149, 0.12295, 0.12295, 0.12295, 0.098301, 0.098301, 0.161109, 0.156169, 0.136063, 0.111531, 0.129041, 0.10674, 0.10674, 0.10674, 0.15357]"
CC(C#N)(Nc1ccc(Cl)cc1)c1cccnc1,"[-0.420616, 0.257382, 0.279985, -0.476734, -0.439822, 0.249937, -0.199846, -0.147128, 0.11552, -0.17339, -0.147128, -0.199846, -0.020205, -0.060219, -0.128961, 0.107731, -0.407734, 0.060829, 0.144807, 0.144807, 0.144807, 0.330403, 0.12893, 0.132818, 0.132818, 0.12893, 0.134095, 0.131822, 0.096785, 0.099226]"
Cn1cc2c(n1)C1CN(C(=O)c3cc(C(F)(F)F)nn3C)CC1C2,"[-0.259049, 0.22397, -0.146751, -0.058879, 0.122746, -0.479952, -0.054111, -0.046017, -0.136647, 0.479948, -0.662414, -0.00907, -0.226229, -0.046279, 0.765169, -0.251236, -0.251236, -0.251236, -0.33607, 0.245958, -0.263268, -0.079275, 0.002088, -0.169208, 0.126033, 0.126033, 0.126033, 0.15575, 0.092314, 0.093131, 0.093131, 0.184577, 0.139915, 0.139915, 0.139915, 0.0994, 0.0994, 0.074595, 0.098452, 0.098452]"
C#CCN1CC(CC)Oc2ccc(Br)nc21,"[-0.386265, -0.004216, 0.007668, -0.170124, -0.111717, 0.177753, -0.139105, -0.321733, -0.27424, 0.136437, -0.131479, -0.201847, 0.250308, -0.163551, -0.444841, 0.241926, 0.28239, 0.107062, 0.107062, 0.097085, 0.097085, 0.060563, 0.088765, 0.088765, 0.102899, 0.102899, 0.102899, 0.150933, 0.14662]"
O=C(OCC)C1(O)OC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C1,"[-0.557191, 0.525259, -0.264075, 0.125745, -0.374573, 0.390633, -0.621965, -0.282089, 0.328368, -0.252967, 0.494991, -0.603425, -0.32714, 0.255942, -0.387787, -0.389565, -0.283022, 0.020054, 0.086724, -0.158759, -0.092543, -0.120032, -0.092352, -0.148259, -0.285878, 0.085007, 0.070533, 0.121678, 0.11653, 0.128492, 0.471194, 0.127143, 0.121518, 0.117672, 0.097469, 0.114442, 0.113445, 0.114087, 0.109664, 0.123995, 0.127, 0.073356, 0.111018, 0.103004, 0.10668, 0.104531, 0.102178, 0.115843, 0.137427]"
CCC1(C)Oc2ccc(NCc3ccc(S(C)=O)cc3)cc2O1,"[-0.306693, -0.209429, 0.502724, -0.465456, -0.326078, 0.120686, -0.186322, -0.25621, 0.232162, -0.432241, -0.015424, 0.091384, -0.132931, -0.10819, -0.051995, 0.630307, -0.467314, -0.73682, -0.10819, -0.132931, -0.319021, 0.183719, -0.333682, 0.104953, 0.104953, 0.104953, 0.103671, 0.103671, 0.144437, 0.144437, 0.144437, 0.138497, 0.115582, 0.304808, 0.070492, 0.070492, 0.124308, 0.122473, 0.173706, 0.173706, 0.173706, 0.122473, 0.124308, 0.157879]"
CCOC(=O)c1c(SC)nc(SC)c2c1CCC2,"[-0.362177, 0.125988, -0.294059, 0.634954, -0.607782, -0.235862, 0.191637, -0.067882, -0.342227, -0.369754, 0.160116, -0.064138, -0.34204, -0.036609, 0.118086, -0.167467, -0.105447, -0.147161, 0.11895, 0.11895, 0.11895, 0.07485, 0.07485, 0.147252, 0.147252, 0.147252, 0.145801, 0.145801, 0.145801, 0.100029, 0.100029, 0.077712, 0.077712, 0.085319, 0.085319]"
COc1cccc(COC(C)C(=O)NC2C3CCOC3C2(C)C)c1,"[-0.129278, -0.253193, 0.271267, -0.25232, -0.059916, -0.19698, 0.091321, 0.028372, -0.327693, 0.117319, -0.387473, 0.530183, -0.675208, -0.416398, 0.085624, -0.10899, -0.194063, 0.07802, -0.401551, 0.115854, 0.139946, -0.384431, -0.384431, -0.274353, 0.105818, 0.105818, 0.105818, 0.12891, 0.110027, 0.111008, 0.074403, 0.074403, 0.088515, 0.123631, 0.123631, 0.123631, 0.353513, 0.079812, 0.092429, 0.092568, 0.092568, 0.066378, 0.066378, 0.051586, 0.114951, 0.114951, 0.114951, 0.114951, 0.114951, 0.114951, 0.127823]"
CC(C)C1=NC2(CCN(C(=O)OC(C)(C)C)CC2)C(=O)N1,"[-0.357963, 0.036977, -0.357963, 0.404723, -0.619764, 0.159785, -0.197299, -0.001695, -0.239847, 0.693147, -0.685354, -0.361832, 0.456172, -0.432631, -0.432631, -0.432631, -0.001695, -0.197299, 0.55143, -0.605868, -0.4448, 0.117118, 0.117118, 0.117118, 0.080295, 0.117118, 0.117118, 0.117118, 0.111404, 0.111404, 0.079139, 0.079139, 0.125745, 0.125745, 0.125745, 0.125745, 0.125745, 0.125745, 0.125745, 0.125745, 0.125745, 0.079139, 0.079139, 0.111404, 0.111404, 0.390168]"
S(=O)(=O)(Nc1ccc(C(=O)C([O-])=O)cc1)CC,"[1.259555, -0.642528, -0.635558, -0.5347, 0.307002, -0.215279, -0.06694, -0.074719, 0.337111, -0.562078, 0.623928, -0.76333, -0.789777, -0.05207, -0.218496, -0.285158, -0.300984, 0.385135, 0.147805, 0.119292, 0.114503, 0.127785, 0.177408, 0.174333, 0.136213, 0.115533, 0.116012]"
Cc1cc(C)c(S(C)(=O)=O)c(S(=O)c2ccc(Cl)cc2)n1,"[-0.417572, 0.368853, -0.247776, 0.244632, -0.405846, -0.251235, 1.213589, -0.557358, -0.662324, -0.662324, 0.136509, 0.559586, -0.692274, -0.047769, -0.073335, -0.152314, 0.169302, -0.140618, -0.152314, -0.073335, -0.368807, 0.143037, 0.143037, 0.143037, 0.162529, 0.144107, 0.144107, 0.144107, 0.214916, 0.214916, 0.214916, 0.125738, 0.146275, 0.146275, 0.125738]"
CC(C)=CC[N@H+]1CCC[C@@H](n2c(=O)oc3ccccc23)C1,"[-0.388001, 0.221374, -0.388001, -0.260107, -0.034013, 1.5e-05, -0.037341, -0.145947, -0.189737, 0.126802, -0.200061, 0.677147, -0.646928, -0.270727, 0.176113, -0.187521, -0.100761, -0.101148, -0.173283, 0.075715, -0.106788, 0.123578, 0.123578, 0.123578, 0.123578, 0.123578, 0.123578, 0.115751, 0.122074, 0.122074, 0.33907, 0.105891, 0.105891, 0.104018, 0.104018, 0.097587, 0.097587, 0.100492, 0.154826, 0.116741, 0.117088, 0.148638, 0.129992, 0.129992]"
[NH3+]Cc1ccccc1S(=O)(=O)NC1CCCCC1O,"[-0.440118, -0.014673, 0.082295, -0.135182, -0.056017, -0.081006, -0.078853, -0.171085, 1.199113, -0.621344, -0.621344, -0.579935, 0.110069, -0.197333, -0.120001, -0.124442, -0.20934, 0.205904, -0.622227, 0.39052, 0.39052, 0.39052, 0.120076, 0.120076, 0.136958, 0.125228, 0.128827, 0.135626, 0.343383, 0.071672, 0.089659, 0.089659, 0.073855, 0.073855, 0.075577, 0.075577, 0.086969, 0.086969, 0.050983, 0.41901]"
CC(=O)NC1C(Oc2c(C)cccc2C)OC(CO)C(O)C1O,"[-0.49936, 0.665423, -0.739954, -0.419446, 0.008116, 0.285673, -0.315102, 0.122789, 0.069355, -0.354786, -0.168557, -0.110554, -0.168557, 0.069355, -0.354786, -0.32454, 0.097259, 0.090869, -0.635735, 0.129127, -0.6124, 0.127696, -0.614531, 0.163585, 0.163585, 0.163585, 0.356581, 0.114192, 0.044803, 0.116019, 0.116019, 0.116019, 0.112002, 0.10404, 0.112002, 0.116019, 0.116019, 0.116019, 0.068705, 0.068107, 0.068107, 0.433848, 0.060349, 0.428135, 0.060489, 0.434423]"
O=C(CS(=O)(=O)c1ccccc1)Nn1cn[nH]c1=O,"[-0.600234, 0.61685, -0.482187, 1.156699, -0.647219, -0.647219, -0.130553, -0.080497, -0.086634, -0.056575, -0.086634, -0.080497, -0.329706, -0.031759, 0.090252, -0.322549, -0.261674, 0.587134, -0.654473, 0.229625, 0.229625, 0.132404, 0.126548, 0.119377, 0.126548, 0.132404, 0.384892, 0.171796, 0.394258]"
P(=O)(OC(C)C)(OC(C)C)C(O)c1cnccc1,"[1.130931, -0.718869, -0.441177, 0.334048, -0.401805, -0.399812, -0.452149, 0.327943, -0.393989, -0.405265, -0.032538, -0.483464, 0.030827, 0.079349, -0.309153, 0.081652, -0.144604, -0.092842, 0.032437, 0.131768, 0.108408, 0.10959, 0.131404, 0.120428, 0.108807, 0.04579, 0.114855, 0.109644, 0.118183, 0.117887, 0.127562, 0.111639, 0.064115, 0.366052, 0.091615, 0.073741, 0.102705, 0.104288]"
CCn1nc(C)cc1S(=O)(=O)N1CCc2[nH]cnc2C1C(=O)[O-],"[-0.348466, -0.012897, 0.191698, -0.405751, 0.27098, -0.390467, -0.271252, -0.100243, 1.13443, -0.614602, -0.614602, -0.300261, -0.013113, -0.194407, 0.124399, -0.270425, 0.152455, -0.579357, 0.070008, -0.031863, 0.675891, -0.776858, -0.824961, 0.118346, 0.118346, 0.118346, 0.099442, 0.099442, 0.135884, 0.135884, 0.135884, 0.172966, 0.088097, 0.088097, 0.108351, 0.108351, 0.3777, 0.126057, 0.098473]"
CCC1CCCCN1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,"[-0.323244, -0.134029, 0.128811, -0.18365, -0.112334, -0.145502, -0.023066, -0.175676, 0.491368, -0.682331, -0.033198, -0.255882, -0.184532, 0.150985, -0.370732, 0.156944, -0.138669, -0.174042, 0.148703, -0.378527, -0.388861, 0.105847, 0.09983, 0.096664, 0.070791, 0.079038, 0.043483, 0.080053, 0.093228, 0.068502, 0.073569, 0.069722, 0.082842, 0.07866, 0.073056, 0.101048, 0.073136, 0.073884, 0.085839, 0.108336, 0.110952, 0.113188, 0.083461, 0.085244, 0.110528, 0.116538, 0.109314, 0.107729, 0.119852, 0.113128]"
CC(=O)OCC(C(N)=O)(c1ccccc1)c1ccccc1,"[-0.512849, 0.726224, -0.641561, -0.27323, 0.021647, -0.077922, 0.613786, -0.677493, -0.682778, 0.057166, -0.136416, -0.091418, -0.104827, -0.093171, -0.138211, 0.061549, -0.146766, -0.095728, -0.103591, -0.0989, -0.127361, 0.169485, 0.169485, 0.169485, 0.083884, 0.083884, 0.384219, 0.384219, 0.10788, 0.108623, 0.105588, 0.108623, 0.10788, 0.10788, 0.108623, 0.105588, 0.108623, 0.10788]"
C=CC[N@@H+](C)[C@@H]1CC[N@@H+](Cc2ncc(C)c(OC)c2C)CC1,"[-0.319655, -0.066178, -0.055727, -0.003133, -0.248221, 0.10988, -0.219525, -0.031434, -0.001365, -0.116616, 0.179023, -0.405264, 0.042146, 0.022646, -0.360189, 0.168967, -0.265182, -0.129815, -0.01214, -0.35903, -0.031434, -0.219525, 0.142224, 0.142224, 0.12602, 0.130396, 0.130396, 0.317699, 0.147227, 0.147227, 0.147227, 0.113747, 0.129305, 0.129305, 0.121549, 0.121549, 0.318107, 0.136244, 0.136244, 0.098456, 0.125986, 0.125986, 0.125986, 0.10581, 0.10581, 0.10581, 0.129843, 0.129843, 0.129843, 0.121549, 0.121549, 0.129305, 0.129305]"
N#Cc1c(OCCO)nc(-c2ccccn2)[nH]c1=O,"[-0.523905, 0.369547, -0.315133, 0.476755, -0.210549, 0.034098, 0.098821, -0.643254, -0.518539, 0.425342, 0.139782, -0.150902, -0.020471, -0.120294, 0.114773, -0.396466, -0.377157, 0.590581, -0.643462, 0.088465, 0.088465, 0.062419, 0.062419, 0.45861, 0.158669, 0.127304, 0.131986, 0.10162, 0.390476]"
COc1ccc2ccccc2c1S(O)=Nc1ccncc1,"[-0.131533, -0.18873, 0.274351, -0.2189, -0.075705, 0.048602, -0.132771, -0.110844, -0.070377, -0.16658, 0.077175, -0.256278, 0.719333, -0.618044, -0.697416, 0.336034, -0.235417, 0.11347, -0.498766, 0.11347, -0.235417, 0.11492, 0.11492, 0.11492, 0.150405, 0.124958, 0.116076, 0.113384, 0.113916, 0.105832, 0.441446, 0.133573, 0.088211, 0.088211, 0.133573]"
CSc1nc2ccccc2n1C(=O)OC(C)C,"[-0.349949, -0.001432, 0.292695, -0.511698, 0.159356, -0.164698, -0.103176, -0.101807, -0.175273, 0.116559, -0.218695, 0.723178, -0.611161, -0.299683, 0.311318, -0.40726, -0.40726, 0.152269, 0.152269, 0.152269, 0.128679, 0.110589, 0.11287, 0.121593, 0.05252, 0.127655, 0.127655, 0.127655, 0.127655, 0.127655, 0.127655]"
Cn1ccnc1SC(F)(F)c1nc2ccccc2o1,"[-0.241516, 0.081988, -0.095474, -0.016365, -0.502264, 0.198922, -0.155571, 0.442416, -0.187883, -0.187883, 0.258777, -0.437284, 0.134984, -0.144524, -0.103901, -0.072831, -0.188285, 0.187684, -0.186929, 0.131993, 0.131993, 0.131993, 0.160377, 0.133211, 0.14091, 0.116885, 0.115804, 0.152774]"
Clc1cc2c(cc1)NC(=O)[C@@](F)(c1ccccc1)C2=O,"[-0.13446, 0.131971, -0.125724, -0.12605, 0.239948, -0.169673, -0.096736, -0.393985, 0.518189, -0.596585, 0.082961, -0.161152, 0.004207, -0.131326, -0.081997, -0.09365, -0.081997, -0.131326, 0.389882, -0.482045, 0.146761, 0.159254, 0.155248, 0.402473, 0.117264, 0.114147, 0.112988, 0.114147, 0.117264]"
Cc1cnc(CNC(C)(CO)c2cccc(C(F)(F)F)c2)o1,"[-0.408089, 0.262526, -0.132912, -0.500822, 0.399837, -0.101607, -0.480178, 0.220445, -0.419818, 0.058239, -0.593342, 0.046412, -0.111605, -0.08097, -0.100504, -0.137763, 0.767097, -0.259017, -0.259017, -0.259017, -0.135522, -0.232217, 0.142736, 0.142736, 0.142736, 0.153517, 0.105973, 0.105973, 0.273517, 0.125654, 0.125654, 0.125654, 0.07053, 0.07053, 0.407646, 0.100196, 0.11801, 0.123688, 0.123094]"
CN(c1c(C(=O)[O-])cnn1C)S(=O)(=O)c1ccccc1,"[-0.191007, -0.289896, 0.201526, -0.244736, 0.712671, -0.779168, -0.853672, 0.01326, -0.424157, 0.169929, -0.246628, 1.142021, -0.617, -0.617, -0.124273, -0.069137, -0.08634, -0.050488, -0.08634, -0.069137, 0.114474, 0.114474, 0.114474, 0.133608, 0.129089, 0.129089, 0.129089, 0.131838, 0.128855, 0.123895, 0.128855, 0.131838]"
O=c1c(O)cn(-c2cc(-c3ccccc3)ccc2)c(C(O)C)c1,"[-0.714411, 0.371967, 0.15532, -0.531485, -0.134749, -0.029206, 0.157879, -0.207343, 0.081027, 0.05459, -0.145478, -0.093556, -0.105024, -0.094546, -0.143905, -0.135872, -0.063965, -0.170817, 0.149967, 0.24954, -0.623573, -0.404623, -0.354576, 0.468412, 0.178357, 0.139005, 0.114509, 0.108199, 0.105148, 0.108747, 0.111919, 0.116345, 0.115747, 0.138504, 0.060288, 0.436282, 0.120183, 0.12719, 0.129889, 0.154116]"
Clc1c([C@H]2OC(=O)C[C@H](O)C2)ccc(Cl)c1,"[-0.096713, 0.130253, -0.027926, 0.188749, -0.334279, 0.693612, -0.659219, -0.38637, 0.31184, -0.644735, -0.279138, -0.093286, -0.162522, 0.172634, -0.131622, -0.225786, 0.086653, 0.154809, 0.170727, 0.038087, 0.441166, 0.122167, 0.098854, 0.132381, 0.138616, 0.161049]"
COc1c(C)c2c(c(O)c1CC(O)C1(C)CCC(=O)O1)C(=O)OC2,"[-0.135555, -0.239275, 0.179703, -0.006241, -0.354001, 0.040397, -0.287424, 0.316596, -0.493357, -0.111106, -0.189845, 0.161478, -0.611693, 0.277381, -0.42324, -0.198857, -0.290737, 0.683623, -0.653934, -0.326561, 0.612323, -0.61795, -0.315434, 0.027108, 0.106832, 0.106832, 0.106832, 0.123912, 0.123912, 0.123912, 0.44281, 0.104167, 0.104167, 0.048882, 0.418404, 0.132425, 0.132425, 0.132425, 0.10377, 0.10377, 0.154775, 0.154775, 0.115787, 0.115787]"
Clc1c(N/C=C(/C#N)C(=O)NC(=O)OCC)ccc(Cl)c1,"[-0.075366, 0.080183, 0.144194, -0.233409, 0.164783, -0.258651, 0.342177, -0.549993, 0.587843, -0.5641, -0.509346, 0.781206, -0.659932, -0.321718, 0.132024, -0.366538, -0.153943, -0.145185, 0.163165, -0.127589, -0.215179, 0.269727, 0.162573, 0.369792, 0.072411, 0.070238, 0.118441, 0.118907, 0.122605, 0.168838, 0.14465, 0.167194]"
ClCCOS(=O)(=O)c1ccc(OC)cc1,"[-0.198673, -0.057768, 0.078542, -0.375101, 1.233588, -0.633947, -0.65176, -0.172077, -0.0302, -0.231191, 0.304776, -0.213482, -0.138476, -0.206362, -0.043298, 0.129223, 0.129223, 0.077949, 0.077949, 0.136659, 0.153531, 0.113569, 0.113569, 0.113569, 0.153531, 0.136659]"
COC(=O)CC1(CC([NH3+])c2cccs2)CCCCC1,"[-0.127731, -0.262909, 0.662257, -0.618921, -0.370835, 0.176274, -0.251936, 0.178187, -0.470921, -0.052937, -0.156235, -0.117985, -0.187566, 0.060294, -0.186019, -0.11649, -0.12566, -0.11456, -0.191128, 0.112185, 0.112185, 0.112185, 0.140285, 0.140285, 0.101504, 0.101504, 0.108063, 0.395347, 0.395347, 0.395347, 0.143498, 0.133506, 0.165767, 0.077393, 0.077393, 0.06789, 0.06789, 0.068339, 0.068339, 0.06789, 0.06789, 0.077393, 0.077393]"
c1ccc(C2COC(CC3=NC(c4ccccc4)CO3)=N2)cc1,"[-0.109493, -0.093778, -0.147867, 0.048472, 0.11106, 0.021642, -0.298285, 0.48748, -0.355883, 0.48748, -0.584009, 0.11106, 0.048472, -0.147867, -0.093778, -0.109493, -0.093778, -0.147867, 0.021642, -0.298285, -0.584009, -0.147867, -0.093778, 0.105705, 0.106967, 0.110272, 0.08255, 0.090866, 0.090866, 0.179902, 0.179902, 0.08255, 0.110272, 0.106967, 0.105705, 0.106967, 0.110272, 0.090866, 0.090866, 0.110272, 0.106967]"
Nc1c(I)ccc2c1C(=O)OC2,"[-0.616012, 0.315021, -0.093015, -0.078251, -0.060714, -0.187266, 0.092422, -0.25422, 0.604666, -0.620657, -0.326542, 0.021743, 0.354909, 0.354909, 0.13086, 0.130477, 0.115835, 0.115835]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1occc1C,"[-0.157739, -0.343532, 0.563942, -0.669872, -0.16901, -0.178207, 0.190562, -0.20253, -0.053609, -0.145893, -0.070864, -0.157636, 0.508583, -0.670524, -0.171688, -0.20963, 0.13787, 0.023527, -0.144406, 0.039272, -0.270646, 0.063041, -0.353496, 0.103718, 0.103718, 0.103718, 0.29829, 0.130229, 0.130229, 0.111169, 0.113539, 0.11069, 0.108115, 0.116098, 0.116098, 0.116098, 0.118357, 0.130706, 0.155404, 0.125436, 0.125436, 0.125436]"
COCc1nn2cc(-c3ccc(C(C)[NH3+])cc3)nc2s1,"[-0.130219, -0.267042, 0.007403, 0.166283, -0.299612, 0.161975, -0.188688, 0.142171, 0.045259, -0.127541, -0.138935, 0.023773, 0.201864, -0.402061, -0.488823, -0.142111, -0.11722, -0.526778, 0.197667, 0.040609, 0.094353, 0.094761, 0.108888, 0.103222, 0.110255, 0.180684, 0.116591, 0.118086, 0.087081, 0.126794, 0.127656, 0.132286, 0.397255, 0.414178, 0.395666, 0.127625, 0.106645]"
CCOC(=O)n1c(=O)[nH]cc(-c2ccccc2)c1=O,"[-0.361826, 0.127963, -0.286048, 0.749286, -0.574996, -0.38915, 0.695271, -0.656611, -0.347578, 0.123593, -0.200277, 0.08769, -0.147944, -0.092943, -0.104082, -0.091483, -0.152053, 0.553868, -0.58925, 0.121282, 0.12586, 0.120967, 0.083435, 0.082302, 0.400226, 0.163813, 0.113282, 0.109572, 0.108514, 0.109977, 0.117344]"
Nc1cccc(-n2c(N3CC[NH2+]CC3)nc3cccnc23)c1,"[-0.713976, 0.32065, -0.236029, -0.054098, -0.234024, 0.203436, -0.180909, 0.423324, -0.204055, -0.053499, -0.02898, -0.184762, -0.02898, -0.053499, -0.591649, 0.13083, -0.109136, -0.168317, 0.089098, -0.449979, 0.25699, -0.312041, 0.353046, 0.353046, 0.128046, 0.111538, 0.124056, 0.099934, 0.099934, 0.1178, 0.1178, 0.371625, 0.371625, 0.1178, 0.1178, 0.099934, 0.099934, 0.134901, 0.127057, 0.08907, 0.144661]"
Cn1nnnc1SCC(C)(O)c1ccccc1,"[-0.257576, 0.164907, -0.189468, -0.126568, -0.360232, 0.183913, -0.002662, -0.225878, 0.381718, -0.438997, -0.631432, 0.002246, -0.127032, -0.101523, -0.10449, -0.100021, -0.136102, 0.156042, 0.142851, 0.142367, 0.130945, 0.12227, 0.131297, 0.127532, 0.131866, 0.438992, 0.105978, 0.109487, 0.106625, 0.108354, 0.114592]"
CCc1c(C(=O)NCc2ccco2)c(C2CC2)nn1-c1ccccc1,"[-0.315121, -0.129592, 0.142971, -0.283936, 0.601458, -0.680551, -0.394301, -0.034511, 0.180694, -0.253564, -0.207499, 0.008325, -0.173214, 0.186891, -0.06228, -0.221213, -0.221213, -0.441503, 0.087823, 0.139125, -0.167016, -0.079695, -0.095699, -0.079695, -0.167016, 0.105176, 0.105176, 0.105176, 0.096161, 0.096161, 0.341024, 0.103843, 0.103843, 0.15572, 0.146481, 0.131106, 0.103937, 0.114502, 0.114502, 0.114502, 0.114502, 0.134382, 0.115111, 0.109532, 0.115111, 0.134382]"
Fc1ccc(C2(CN3C(=O)c4c(cccc4)C3)NC(=O)NC2=O)cc1,"[-0.168996, 0.300895, -0.223709, -0.099704, 0.003638, 0.104667, -0.083834, -0.162577, 0.498404, -0.656607, -0.10768, 0.081442, -0.145719, -0.070533, -0.107035, -0.08309, -0.079235, -0.498793, 0.735544, -0.699638, -0.496094, 0.542954, -0.53943, -0.097434, -0.221886, 0.15364, 0.116742, 0.124674, 0.103856, 0.127848, 0.113825, 0.115346, 0.116339, 0.096551, 0.113438, 0.386518, 0.416199, 0.138581, 0.150895]"
[O-]C(=O)CCCC(=O)OC12OOC3(O)C(C1CCCC2)CCCC3,"[-0.825522, 0.749767, -0.877649, -0.280389, -0.081113, -0.299964, 0.687507, -0.596786, -0.347971, 0.42051, -0.229363, -0.219904, 0.447402, -0.668607, -0.119224, -0.106304, -0.129314, -0.132999, -0.097746, -0.262164, -0.151614, -0.124787, -0.114258, -0.233314, 0.111651, 0.112613, 0.071322, 0.073758, 0.13753, 0.141303, 0.42318, 0.093898, 0.08983, 0.077838, 0.079424, 0.074909, 0.070554, 0.076354, 0.070461, 0.110989, 0.107084, 0.074517, 0.080516, 0.075011, 0.075438, 0.077063, 0.074871, 0.112881, 0.100808]"
Cc1cccc(C(C2CC2)n2ccnc2-c2nc3ccccc3n2C)n1,"[-0.407536, 0.336248, -0.200742, -0.01324, -0.189423, 0.206463, 0.039108, -0.048696, -0.230019, -0.230019, -0.023886, -0.09802, -0.026197, -0.50861, 0.183873, 0.227013, -0.565421, 0.161115, -0.159003, -0.109332, -0.096053, -0.173439, 0.090013, -0.023462, -0.216076, -0.470525, 0.128627, 0.128627, 0.128627, 0.133839, 0.117202, 0.128427, 0.079806, 0.098659, 0.117241, 0.117241, 0.117241, 0.117241, 0.155488, 0.128593, 0.127077, 0.108132, 0.110344, 0.128696, 0.124918, 0.124918, 0.124918]"
CC(c1nc2ccccc2c(=O)[nH]1)N(c1ccccc1)S(C)(=O)=O,"[-0.38907, 0.102678, 0.384359, -0.487931, 0.240878, -0.169913, -0.054792, -0.099349, -0.073128, -0.145126, 0.58047, -0.66157, -0.399987, -0.377923, 0.16654, -0.163893, -0.082083, -0.09343, -0.082083, -0.163893, 1.264728, -0.557612, -0.645728, -0.645728, 0.123393, 0.123393, 0.123393, 0.104497, 0.129798, 0.120674, 0.121328, 0.111989, 0.368877, 0.126951, 0.111007, 0.107038, 0.111007, 0.126951, 0.21443, 0.21443, 0.21443]"
N#CCn1cc(COc2ccc(Cl)cc2Cl)nn1,"[-0.494831, 0.353864, -0.134493, 0.182001, -0.138441, 0.129157, 0.024934, -0.249673, 0.196236, -0.198422, -0.142332, 0.144246, -0.146209, -0.214382, 0.061747, -0.106741, -0.323907, -0.204581, 0.204599, 0.204599, 0.196415, 0.104408, 0.104408, 0.151459, 0.137931, 0.158009]"
O(c1c(O)cc2c(c1)CC[NH+](C)C2C#CCOC)C,"[-0.208718, 0.138129, 0.222398, -0.535377, -0.255028, -0.018266, 0.05616, -0.271142, -0.187335, -0.03271, 0.007863, -0.233137, 0.119144, -0.138144, -0.092283, 0.100092, -0.311485, -0.135037, -0.129269, 0.446565, 0.135211, 0.136005, 0.096312, 0.119877, 0.121503, 0.118838, 0.350101, 0.147688, 0.137061, 0.136848, 0.151798, 0.094358, 0.093186, 0.091283, 0.092481, 0.111223, 0.104889, 0.11414, 0.104777]"
[O-][N+](=O)c1c(C([O-])=O)c(Oc2nc(OC)cc(OC)n2)ccc1,"[-0.399526, 0.600403, -0.398923, 0.049374, -0.177994, 0.710419, -0.784442, -0.791493, 0.262599, -0.270859, 0.608898, -0.571844, 0.498133, -0.218342, -0.123016, -0.46611, 0.501797, -0.218127, -0.122294, -0.616203, -0.175551, -0.044635, -0.14644, 0.109881, 0.115173, 0.108348, 0.187021, 0.114655, 0.105402, 0.109431, 0.155419, 0.134572, 0.154276]"
CC(C)(C(=O)[O-])n1c(Br)cccc1=O,"[-0.389028, 0.198718, -0.389028, 0.63799, -0.79382, -0.80634, -0.156805, 0.210902, -0.046801, -0.251995, 0.023762, -0.293217, 0.527639, -0.651587, 0.124627, 0.124627, 0.124627, 0.124627, 0.124627, 0.124627, 0.150931, 0.13318, 0.147739]"
S(c1nnc(C)n1-c1ccccc1)CC1=NOCC1,"[-0.039697, 0.227123, -0.371954, -0.421607, 0.371864, -0.425902, -0.124725, 0.169883, -0.170214, -0.075971, -0.094767, -0.075971, -0.170214, -0.205183, 0.256376, -0.286083, -0.185574, 0.057126, -0.232411, 0.154949, 0.154949, 0.154949, 0.13767, 0.118704, 0.115194, 0.118704, 0.13767, 0.139929, 0.139929, 0.087443, 0.087443, 0.125186, 0.125186]"
Cc1cc(C#N)c(C)n1-c1ccc(C(F)(F)F)cc1,"[-0.393451, 0.195686, -0.292903, -0.124633, 0.370343, -0.598718, 0.195399, -0.402599, -0.089161, 0.185501, -0.153109, -0.070852, -0.143316, 0.77035, -0.258372, -0.258372, -0.258372, -0.070852, -0.153109, 0.133526, 0.133526, 0.133526, 0.15817, 0.141163, 0.141163, 0.141163, 0.146998, 0.137156, 0.137156, 0.146998]"
CC(C)CC(C(N)=O)n1cc(C2CC[NH+](C(C)C)CC2)nn1,"[-0.365594, 0.131419, -0.365594, -0.20791, -0.043816, 0.622516, -0.67397, -0.703609, 0.140858, -0.154319, 0.13353, -0.01319, -0.17821, -0.043751, -0.049594, 0.205194, -0.399814, -0.399814, -0.043751, -0.17821, -0.351951, -0.206656, 0.106491, 0.106491, 0.106491, 0.043284, 0.106491, 0.106491, 0.106491, 0.093624, 0.093624, 0.140427, 0.38925, 0.38925, 0.193912, 0.086463, 0.102513, 0.102513, 0.119366, 0.119366, 0.328094, 0.086447, 0.129233, 0.129233, 0.129233, 0.129233, 0.129233, 0.129233, 0.119366, 0.119366, 0.102513, 0.102513]"
N#Cc1cnc(SC(C#N)C2CCCCC2)nc1N,"[-0.527908, 0.343379, -0.191545, 0.160969, -0.444924, 0.386223, -0.044801, -0.066385, 0.335547, -0.518207, 0.020785, -0.1586, -0.12124, -0.129078, -0.12124, -0.1586, -0.533377, 0.49343, -0.623327, 0.136233, 0.148238, 0.075613, 0.078882, 0.078882, 0.072171, 0.072171, 0.06836, 0.06836, 0.072171, 0.072171, 0.078882, 0.078882, 0.39894, 0.39894]"
S1C(c2c(C(F)(F)F)cccc2)N2C(=[NH+]c3c(cccc3)C2)C1,"[-0.082347, 0.036075, 0.038904, -0.17979, 0.765165, -0.246305, -0.253934, -0.247905, -0.077449, -0.083906, -0.056981, -0.133108, -0.086702, 0.42968, -0.339517, 0.170977, -0.001672, -0.122748, -0.098033, -0.08426, -0.184193, -0.045107, -0.274768, 0.120756, 0.126541, 0.123529, 0.120074, 0.129367, 0.407369, 0.128388, 0.114438, 0.118551, 0.15071, 0.122569, 0.11194, 0.187511, 0.196183]"
Oc1c(C[N+](C)(C)C)cc(-c2cc(C[N+](C)(C)C)c(O)cc2)cc1,"[-0.517458, 0.28616, -0.058328, -0.091703, 0.263458, -0.279075, -0.265871, -0.27831, -0.171181, 0.03466, 0.03424, -0.170413, -0.059754, -0.099667, 0.265227, -0.266918, -0.274274, -0.281325, 0.28773, -0.523549, -0.24087, -0.106861, -0.108002, -0.240512, 0.459097, 0.13374, 0.117411, 0.153108, 0.151378, 0.150376, 0.144443, 0.147549, 0.135253, 0.137988, 0.157707, 0.153416, 0.123524, 0.122442, 0.122219, 0.138077, 0.14848, 0.143972, 0.13579, 0.15298, 0.156393, 0.136019, 0.153067, 0.151955, 0.151421, 0.46176, 0.144578, 0.116633, 0.116585, 0.145234]"
CCC(Oc1cccc(Cl)c1)C(=O)Nn1cnnc1,"[-0.322931, -0.128904, 0.058034, -0.269621, 0.294554, -0.253637, -0.040673, -0.212414, 0.179282, -0.150083, -0.288441, 0.541765, -0.564452, -0.354592, 0.145378, 0.082591, -0.352204, -0.352204, 0.082591, 0.105696, 0.105696, 0.105696, 0.089225, 0.089225, 0.116924, 0.142114, 0.119022, 0.134983, 0.161974, 0.355966, 0.18972, 0.18972]"
C=CCN(Cc1ccccc1F)S(=O)(=O)N1CCC[C@H](C)C1,"[-0.320905, -0.049649, -0.022307, -0.303814, -0.035776, -0.045695, -0.12018, -0.119405, -0.063631, -0.228339, 0.251425, -0.144623, 1.184492, -0.625756, -0.625756, -0.315286, -0.00217, -0.136514, -0.156818, 0.062073, -0.363015, -0.050188, 0.137823, 0.137823, 0.087543, 0.097621, 0.097621, 0.094345, 0.094345, 0.120323, 0.113462, 0.115947, 0.144909, 0.064721, 0.064721, 0.08857, 0.08857, 0.074032, 0.074032, 0.041445, 0.106536, 0.106536, 0.106536, 0.087191, 0.087191]"
CC1c2c(F)cccc2CCN1C(=O)CCOC1CCOCC1,"[-0.388429, 0.156761, -0.132433, 0.255675, -0.156308, -0.249273, -0.064356, -0.179512, 0.093822, -0.189603, -0.021716, -0.205162, 0.558762, -0.662141, -0.302531, 0.092117, -0.366316, 0.206744, -0.246902, 0.076793, -0.365144, 0.076793, -0.246902, 0.120926, 0.120926, 0.120926, 0.068269, 0.14659, 0.110439, 0.112829, 0.102355, 0.102355, 0.09007, 0.09007, 0.131763, 0.131763, 0.056821, 0.056821, 0.042691, 0.099835, 0.099835, 0.063575, 0.063575, 0.063575, 0.063575, 0.099835, 0.099835]"
O/N=C1C(=N\N)/[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC3)C[C@@H](O)CC4)CC2)C/1,"[-0.435547, -0.194302, 0.160058, 0.073386, -0.230657, -0.518117, 0.103578, -0.374705, -0.043086, -0.026173, -0.046932, 0.124012, -0.380902, 0.03934, -0.189724, -0.137571, -0.239194, 0.274129, -0.678758, -0.20509, -0.168543, -0.151593, -0.171637, -0.231079, 0.4511, 0.340909, 0.265408, 0.109377, 0.11342, 0.118119, 0.06334, 0.062577, 0.055739, 0.111681, 0.109552, 0.110809, 0.094294, 0.080545, 0.083905, 0.087308, 0.091648, 0.02605, 0.433352, 0.088725, 0.084555, 0.082149, 0.074426, 0.077961, 0.075184, 0.065312, 0.074431, 0.111711, 0.10552]"
CC(On1c(SC(C)C(N)=O)nc2ccccc2c1=O)C(N)=O,"[-0.39313, 0.076498, -0.189562, -0.000696, 0.265754, -0.043858, -0.061418, -0.343976, 0.627061, -0.672373, -0.698233, -0.423701, 0.239754, -0.166671, -0.050205, -0.101368, -0.073163, -0.140882, 0.479157, -0.580633, 0.611528, -0.675581, -0.70564, 0.132132, 0.132132, 0.132132, 0.11237, 0.140154, 0.126072, 0.126072, 0.126072, 0.353104, 0.353104, 0.136932, 0.118824, 0.122493, 0.119829, 0.394958, 0.394958]"
Cc1nccn1Cc1c(Cl)c(=O)n(-c2ccccc2)n1C,"[-0.428826, 0.35159, -0.590689, -0.042332, -0.126946, -0.039337, -0.0783, 0.121685, -0.151224, -0.031692, 0.453677, -0.632747, -0.117112, 0.161395, -0.176699, -0.082021, -0.107183, -0.082021, -0.176699, 0.005068, -0.254888, 0.147518, 0.147518, 0.147518, 0.127085, 0.157624, 0.149659, 0.149659, 0.129441, 0.115063, 0.110214, 0.115063, 0.129441, 0.133167, 0.133167, 0.133167]"
O=c1n(C(=O)[C@@H]([NH3+])CO)c2c([nH]c1=O)cc(C)c(C)c2,"[-0.475167, 0.415068, -0.177289, 0.511754, -0.460711, 0.014438, -0.446613, 0.065735, -0.601108, 0.081145, 0.150667, -0.344691, 0.470071, -0.622281, -0.25013, 0.117896, -0.368192, 0.108777, -0.366976, -0.230857, 0.134864, 0.400979, 0.404194, 0.387301, 0.086233, 0.096394, 0.461046, 0.407863, 0.151454, 0.122574, 0.122339, 0.12424, 0.125594, 0.1209, 0.11961, 0.142877]"
COc1c(F)c(F)cc(C2=NC(C)(C)CO2)c1F,"[-0.134797, -0.170469, 0.055182, 0.092946, -0.106196, 0.189389, -0.126967, -0.22512, -0.106835, 0.440406, -0.598004, 0.340736, -0.409702, -0.409702, -0.01649, -0.288724, 0.185221, -0.127018, 0.112829, 0.112829, 0.112829, 0.154309, 0.122264, 0.122264, 0.122264, 0.122264, 0.122264, 0.122264, 0.094882, 0.094882]"
O=C(CCC1(Cc2ccsc2)CCC(=O)N1)NCc1ccccc1,"[-0.69031, 0.608807, -0.265971, -0.194241, 0.272867, -0.246253, 0.106382, -0.177386, -0.195008, 0.071994, -0.257128, -0.18936, -0.263893, 0.618328, -0.740503, -0.449569, -0.414971, -0.002299, 0.074167, -0.148941, -0.097138, -0.107215, -0.097138, -0.148941, 0.122238, 0.122238, 0.087191, 0.087191, 0.105756, 0.105756, 0.133382, 0.158797, 0.167308, 0.098193, 0.098193, 0.12592, 0.12592, 0.363645, 0.340091, 0.074105, 0.074105, 0.1119, 0.107532, 0.104824, 0.107532, 0.1119]"
O=C(NCc1ccccc1)N1CC2C[NH2+]CC(C1)C2(F)F,"[-0.720637, 0.645625, -0.45174, 0.00374, 0.079951, -0.150826, -0.094199, -0.104373, -0.095607, -0.15121, -0.284263, -0.014989, -0.19112, -0.012852, -0.245538, -0.014713, -0.185924, -0.028762, 0.499563, -0.208695, -0.219294, 0.32423, 0.072917, 0.072917, 0.114957, 0.105413, 0.105925, 0.105413, 0.114957, 0.099038, 0.099038, 0.141577, 0.128836, 0.128836, 0.367243, 0.367243, 0.128836, 0.128836, 0.141577, 0.099038, 0.099038]"
C[NH+](C)C(C[NH2+]C1CC(C(F)F)C1)c1c(F)cccc1F,"[-0.25503, 0.057118, -0.25503, 0.074335, -0.100128, -0.203132, 0.164668, -0.219694, -0.083842, 0.41653, -0.243266, -0.243266, -0.219694, -0.236821, 0.287513, -0.143189, -0.248898, 0.000318, -0.248898, 0.287513, -0.143189, 0.151397, 0.151397, 0.151397, 0.345547, 0.151397, 0.151397, 0.151397, 0.137604, 0.145038, 0.145038, 0.350568, 0.350568, 0.099819, 0.116427, 0.116427, 0.099573, 0.057433, 0.116427, 0.116427, 0.16092, 0.128971, 0.16092]"
CCN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NC1CCCC1,"[-0.35688, 0.044538, -0.21265, 0.485932, -0.65759, -0.012934, -0.243897, 0.015967, -0.130703, -0.135642, -0.089398, -0.199434, 0.122787, -0.0277, -0.098969, 0.141681, -0.419947, 0.499873, -0.659894, -0.409079, 0.19005, -0.18306, -0.114617, -0.114617, -0.18306, 0.114776, 0.114776, 0.114776, 0.080321, 0.080321, 0.150366, 0.118271, 0.107103, 0.108041, 0.132228, 0.11448, 0.11448, 0.139273, 0.139273, 0.139273, 0.33211, 0.05472, 0.082622, 0.082622, 0.066043, 0.066043, 0.066043, 0.066043, 0.082622, 0.082622]"
Clc1ccn2cc(I)nc2c1,"[-0.116157, 0.181427, -0.228633, 0.027662, 0.065419, -0.176861, 0.136311, -0.054129, -0.573637, 0.328226, -0.271653, 0.160716, 0.159308, 0.181037, 0.180965]"
Cn1cncc1-c1ncc2ccc(Br)n2n1,"[-0.232638, 0.082086, 0.106311, -0.523066, -0.022001, -0.020426, 0.314445, -0.394679, 0.098075, 0.055078, -0.206763, -0.190568, 0.081659, -0.065138, 0.168743, -0.348649, 0.122119, 0.122119, 0.122119, 0.146659, 0.127536, 0.135482, 0.156919, 0.164577]"
O=C1OC[C@@]2(C)[C@@H]3[C@]1([C@H]1[C@@]4(C(=O)C(=C)[C@H](C1)CC4)[C@H](O)C3)CCC2,"[-0.603704, 0.58732, -0.308418, 0.015892, 0.131381, -0.385709, -0.063077, -0.036249, -0.023065, -0.069932, 0.430658, -0.518943, -0.005834, -0.265397, 0.00172, -0.199405, -0.15068, -0.152354, 0.220667, -0.631473, -0.227569, -0.157981, -0.118528, -0.185772, 0.081093, 0.090169, 0.116767, 0.123804, 0.111885, 0.08225, 0.074178, 0.153659, 0.140251, 0.076008, 0.095024, 0.080594, 0.085847, 0.079118, 0.089059, 0.08626, 0.036772, 0.402608, 0.102219, 0.092178, 0.088957, 0.096896, 0.086396, 0.074671, 0.088335, 0.081456]"
O=C([O-])c1oc(=O)ccc1-c1ccc2c(c1)OCCO2,"[-0.76152, 0.661988, -0.773164, 0.133897, -0.21547, 0.62655, -0.67272, -0.306694, 0.014448, -0.069976, 0.067129, -0.156757, -0.184861, 0.139696, 0.152605, -0.242612, -0.267947, 0.017898, 0.020241, -0.272671, 0.169065, 0.140932, 0.115472, 0.13932, 0.144074, 0.104978, 0.085948, 0.106999, 0.083152]"
O=C(OCC#C)C[N+](CC#Cc1ccccc1)(C)C,"[-0.550189, 0.635401, -0.282564, 0.097563, -0.024011, -0.359314, -0.255704, 0.261637, -0.052124, -0.113299, -0.117559, 0.121213, -0.129261, -0.09383, -0.086865, -0.094944, -0.12773, -0.280019, -0.282375, 0.11617, 0.119048, 0.285076, 0.194446, 0.198503, 0.168483, 0.167392, 0.121888, 0.11203, 0.111735, 0.11518, 0.117925, 0.141472, 0.14739, 0.164667, 0.165646, 0.146733, 0.140189]"
Cn1ncc(C[NH+]2CCCC3(C=Cc4ccccc4O3)CC2)c1C1CC1,"[-0.254592, 0.190542, -0.438388, -0.036858, -0.112446, -0.056557, -0.017765, -0.043483, -0.133651, -0.227737, 0.311383, -0.205206, -0.128145, -0.02022, -0.127652, -0.142937, -0.079728, -0.233448, 0.23952, -0.300586, -0.247877, -0.015608, 0.07436, -0.069106, -0.223342, -0.220996, 0.138689, 0.126061, 0.128732, 0.146399, 0.126533, 0.123773, 0.319753, 0.098497, 0.121854, 0.098526, 0.103987, 0.102793, 0.101034, 0.134469, 0.12469, 0.115434, 0.104943, 0.108581, 0.133727, 0.124794, 0.113865, 0.11129, 0.123092, 0.106301, 0.119394, 0.120554, 0.123617, 0.119139]"
COc1cccc(OC)c1-c1cn[nH]c(=O)c1C[NH3+],"[-0.131462, -0.209746, 0.24726, -0.277741, -0.028263, -0.277741, 0.24726, -0.209746, -0.131462, -0.198782, 0.096922, -0.015277, -0.202264, -0.179964, 0.489682, -0.661772, -0.109898, 0.029521, -0.427879, 0.108243, 0.108243, 0.108243, 0.130943, 0.117821, 0.130943, 0.108243, 0.108243, 0.108243, 0.130964, 0.374499, 0.119899, 0.119899, 0.392308, 0.392308, 0.392308]"
COC(=O)C1(O)CCC[NH+](Cc2ccccc2)C1,"[-0.127215, -0.230562, 0.547861, -0.578466, 0.214244, -0.601687, -0.224124, -0.129922, -0.045889, 0.014655, -0.094214, 0.062877, -0.150065, -0.092441, -0.094615, -0.09297, -0.143889, -0.117709, 0.112671, 0.11328, 0.124355, 0.43956, 0.117858, 0.117216, 0.102401, 0.097951, 0.104216, 0.113305, 0.312113, 0.136354, 0.135412, 0.129834, 0.110651, 0.109718, 0.11106, 0.117704, 0.131802, 0.146672]"
Cc1cc(C)n2c(Nc3ccc(S(N)(=O)=O)cc3)nnc2n1,"[-0.417092, 0.411101, -0.336929, 0.350464, -0.438104, -0.1753, 0.425139, -0.399514, 0.275272, -0.190109, -0.058458, -0.16943, 1.286694, -0.848232, -0.683304, -0.683304, -0.058458, -0.190109, -0.367481, -0.462207, 0.437758, -0.518082, 0.144338, 0.144338, 0.144338, 0.17427, 0.164154, 0.164154, 0.164154, 0.34037, 0.145159, 0.132889, 0.406738, 0.406738, 0.132889, 0.145159]"
Fc1cc2c(cc1)C1N(C)C(NC#N)=NC(C)(O2)C1,"[-0.167306, 0.324029, -0.356954, 0.275929, -0.115506, -0.074749, -0.273487, 0.118031, -0.17938, -0.229565, 0.501651, -0.397924, 0.515789, -0.624926, -0.687678, 0.497141, -0.437825, -0.336499, -0.308538, 0.170154, 0.118536, 0.145145, 0.09277, 0.133715, 0.106986, 0.130722, 0.39792, 0.135676, 0.130279, 0.137132, 0.129755, 0.128975]"
COc1cccc(OC)c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.130963, -0.196083, 0.252269, -0.281876, -0.031874, -0.281876, 0.252269, -0.196083, -0.130963, -0.239233, 0.294199, -0.490884, 0.657778, -0.671986, -0.759701, 0.506835, -0.699982, 0.172733, -0.184155, -0.124651, -0.125529, -0.183065, 0.10766, -0.209095, 0.106604, 0.106604, 0.106604, 0.129205, 0.115992, 0.129205, 0.106604, 0.106604, 0.106604, 0.070126, 0.370578, 0.395972, 0.395972, 0.122806, 0.103164, 0.10773, 0.113887]"
O=C1CC(c2cccs2)Cc2[nH]c(=O)c(C(=O)[O-])cc21,"[-0.600456, 0.507126, -0.302629, 0.042057, -0.002198, -0.186251, -0.117537, -0.20171, 0.040913, -0.258036, 0.311769, -0.332396, 0.56193, -0.676886, -0.233022, 0.733051, -0.811115, -0.812752, -0.018279, -0.200745, 0.137296, 0.121122, 0.088638, 0.135579, 0.125658, 0.161432, 0.13465, 0.133133, 0.38153, 0.13813]"
O=C1C2=C[C@@](CO)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.518747, 0.4578, -0.166492, -0.096648, 0.281427, 0.045763, -0.603693, -0.420262, -0.198404, -0.204033, 0.407071, -0.604277, -0.003034, -0.369643, -0.369643, 0.438743, -0.49592, 0.008896, -0.360384, -0.360384, 0.157809, 0.080995, 0.080995, 0.443309, 0.134098, 0.134098, 0.134098, 0.464174, 0.124177, 0.124177, 0.124177, 0.124177, 0.124177, 0.124177, 0.126204, 0.126204, 0.126204, 0.126204, 0.126204, 0.126204]"
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]"
CCn1cc2c(n1)C(COCC1CC1)CN(C(=O)c1cnoc1C)C2,"[-0.353891, -0.000388, 0.185845, -0.131752, -0.080914, 0.119877, -0.475422, -0.060725, 0.051406, -0.34553, 0.054701, -0.052647, -0.239626, -0.239626, -0.058682, -0.155482, 0.543827, -0.64513, -0.239418, 0.036989, -0.297029, -0.077457, 0.313214, -0.421986, -0.04556, 0.11708, 0.11708, 0.11708, 0.088221, 0.088221, 0.163165, 0.084951, 0.062883, 0.062883, 0.063418, 0.063418, 0.088055, 0.111487, 0.111487, 0.111487, 0.111487, 0.099787, 0.099787, 0.18175, 0.1588, 0.1588, 0.1588, 0.097638, 0.097638]"
Cc1[nH]nc2c1COc1ccc(Br)cc1-2,"[-0.392189, 0.213, -0.137755, -0.411692, 0.119224, -0.17344, 0.085839, -0.262899, 0.236534, -0.200539, -0.125029, 0.087683, -0.156827, -0.1591, -0.053949, 0.137488, 0.137488, 0.137488, 0.362076, 0.078163, 0.078163, 0.140355, 0.129789, 0.130127]"
Fc1c(N/N=C/c2cc(OC)c(O)c(OC)c2)cccc1,"[-0.151937, 0.192652, 0.084894, -0.24542, -0.186282, 0.005302, 0.081451, -0.296728, 0.15651, -0.221411, -0.127055, 0.103228, -0.526429, 0.15651, -0.221411, -0.127055, -0.296728, -0.181874, -0.104594, -0.109116, -0.223919, 0.321851, 0.107023, 0.121577, 0.108071, 0.108071, 0.108071, 0.448422, 0.108071, 0.108071, 0.108071, 0.121577, 0.110998, 0.109881, 0.109004, 0.140655]"
NC(=O)C1CCCN1S(=O)(=O)c1c[nH]nc1N,"[-0.693643, 0.600689, -0.690353, 0.000914, -0.151841, -0.140638, -0.00012, -0.343614, 1.178716, -0.648504, -0.648504, -0.372141, 0.051325, -0.059909, -0.482936, 0.42225, -0.682416, 0.382591, 0.382591, 0.089287, 0.100423, 0.100423, 0.093483, 0.093483, 0.075136, 0.075136, 0.15955, 0.373355, 0.367634, 0.367634]"
Nc1c(Br)cnn1C(c1cccs1)C1CC1,"[-0.683511, 0.280895, -0.153496, -0.081827, -0.043576, -0.405824, 0.030277, 0.077184, -0.027495, -0.163217, -0.122912, -0.198143, 0.067142, -0.047291, -0.233798, -0.233798, 0.3622, 0.3622, 0.144779, 0.10124, 0.13968, 0.130758, 0.162568, 0.091189, 0.111194, 0.111194, 0.111194, 0.111194]"
CCc1c(CO)nnn1-c1nnc(COC)s1,"[-0.319509, -0.116524, 0.102965, 0.047278, 0.096643, -0.61059, -0.268265, -0.158161, 0.070632, 0.220259, -0.244911, -0.273296, 0.163715, 0.013546, -0.284798, -0.126059, 0.065817, 0.11301, 0.11301, 0.11301, 0.099339, 0.099339, 0.078998, 0.078998, 0.431377, 0.10083, 0.10083, 0.097505, 0.097505, 0.097505]"
CC1Oc2ncc(Cl)cc2N(CC[NH+](C)C)C1=O,"[-0.382056, 0.134947, -0.283308, 0.32461, -0.43099, 0.030563, 0.106926, -0.113229, -0.194964, 0.04965, -0.134795, -0.064238, -0.077623, 0.072291, -0.243698, -0.233014, 0.469873, -0.560869, 0.12488, 0.136867, 0.131913, 0.11162, 0.12437, 0.179034, 0.120576, 0.151584, 0.134943, 0.125001, 0.337349, 0.142734, 0.154153, 0.141636, 0.162367, 0.107182, 0.143717]"
Cc1c[nH]c(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1=O,"[-0.339712, -0.075772, 0.061453, -0.327567, 0.573328, -0.43072, 0.186234, -0.153183, -0.216038, 0.255925, -0.258068, 0.030743, -0.083579, -0.00057, -0.035092, -0.137235, -0.137235, -0.035092, -0.216038, -0.153183, -0.711974, 0.565966, -0.729337, 0.118853, 0.118853, 0.118853, 0.147568, 0.352378, 0.373734, 0.135027, 0.140184, 0.096038, 0.096038, 0.129489, 0.129489, 0.322636, 0.114391, 0.114391, 0.088708, 0.088708, 0.088708, 0.088708, 0.114391, 0.114391, 0.140184, 0.135027]"
Cc1nc(N)nc(Cl)c1Cc1ccccc1F,"[-0.4046, 0.367671, -0.603405, 0.636299, -0.68222, -0.595257, 0.313493, -0.114379, -0.146954, -0.158534, -0.011831, -0.131654, -0.121946, -0.079066, -0.229173, 0.242433, -0.156982, 0.138524, 0.131869, 0.140814, 0.390812, 0.388733, 0.098629, 0.106148, 0.1166, 0.109689, 0.112895, 0.141392]"
COc1ccc(CC[NH+]=C(N)C(C)C)cc1OC,"[-0.135519, -0.196116, 0.138381, -0.218127, -0.164051, 0.100168, -0.200745, 0.020564, -0.342621, 0.483712, -0.629285, 0.019972, -0.358378, -0.358378, -0.269626, 0.154712, -0.245729, -0.123372, 0.100932, 0.100932, 0.100932, 0.129036, 0.110736, 0.093694, 0.093694, 0.085948, 0.085948, 0.371001, 0.399795, 0.399795, 0.102956, 0.118961, 0.118961, 0.118961, 0.118961, 0.118961, 0.118961, 0.132477, 0.100932, 0.100932, 0.100932]"
S1C(N2c3c(cccc3)CCC2C)=NC(=O)C1(C)C,"[-0.11762, 0.360222, -0.134283, 0.11057, 0.043578, -0.140846, -0.095661, -0.091892, -0.165301, -0.156281, -0.180757, 0.184912, -0.385685, -0.624256, 0.571158, -0.624505, 0.132332, -0.376513, -0.381801, 0.11744, 0.11216, 0.115853, 0.125537, 0.101843, 0.094506, 0.088998, 0.101293, 0.064552, 0.130541, 0.116892, 0.123663, 0.126011, 0.134132, 0.127045, 0.129292, 0.134625, 0.128247]"
O=C(OCCC)N1C[C@H]2c3c(cc(C)c(OC)c3C)N[C@H]2CC1,"[-0.702316, 0.675438, -0.320857, 0.078515, -0.104882, -0.323222, -0.212507, -0.039539, -0.058094, -0.095655, 0.186917, -0.289091, 0.070731, -0.357398, 0.08114, -0.288606, -0.125145, 0.031198, -0.351048, -0.476387, 0.15608, -0.207751, -0.007623, 0.069782, 0.069782, 0.078331, 0.078331, 0.10239, 0.10239, 0.10239, 0.08167, 0.08167, 0.078637, 0.128692, 0.117027, 0.117027, 0.117027, 0.096887, 0.096887, 0.096887, 0.120105, 0.120105, 0.120105, 0.321823, 0.048071, 0.094457, 0.094457, 0.072585, 0.072585]"
Clc1c(NC[C@@H]2ON=C(C(=O)N)C2)ncc(C(F)(F)F)c1,"[-0.084534, 0.012165, 0.343682, -0.370201, -0.04286, 0.188887, -0.170452, -0.188131, 0.075867, 0.598119, -0.698135, -0.6778, -0.24774, -0.456823, 0.117317, -0.223628, 0.77634, -0.25944, -0.25944, -0.25944, -0.086058, 0.325235, 0.084108, 0.084108, 0.093479, 0.392524, 0.392524, 0.133052, 0.133052, 0.112574, 0.16165]"
COc1ccc(OC)c(S(=O)(=O)Oc2ccccn2)c1,"[-0.136406, -0.239337, 0.240858, -0.162604, -0.199514, 0.253794, -0.219115, -0.131039, -0.214667, 1.266128, -0.611855, -0.616098, -0.360266, 0.458565, -0.252571, -0.007737, -0.180993, 0.124165, -0.473772, -0.174023, 0.116167, 0.104225, 0.104308, 0.14216, 0.156936, 0.109614, 0.109605, 0.119146, 0.163703, 0.12849, 0.130349, 0.099174, 0.152607]"
Fc1c([C@@H]2OC(c3ccncc3)=NN2C)cccc1,"[-0.157963, 0.264747, -0.12792, 0.242342, -0.290904, 0.348818, 0.045144, -0.153995, 0.110244, -0.418716, 0.110244, -0.153995, -0.421471, -0.062221, -0.244848, -0.097147, -0.116936, -0.058603, -0.231342, 0.075793, 0.136806, 0.101856, 0.101856, 0.136806, 0.119098, 0.119098, 0.119098, 0.119928, 0.116107, 0.118174, 0.149904]"
Cc1nn(-c2nc3ccccc3o2)c2ncc(N)cc12,"[-0.394178, 0.281346, -0.387156, -0.008327, 0.498641, -0.58294, 0.155045, -0.160678, -0.109177, -0.097823, -0.189599, 0.176019, -0.24549, 0.239888, -0.404193, 0.006841, 0.254213, -0.705617, -0.186432, -0.091411, 0.145419, 0.145419, 0.145419, 0.135646, 0.113761, 0.112507, 0.149505, 0.116206, 0.366936, 0.366936, 0.153275]"
Cc1ccc(S(=O)(=O)Cn2nnnc2N2CCCC2)cc1,"[-0.389001, 0.199865, -0.14996, -0.066844, -0.138932, 1.106648, -0.636618, -0.636618, -0.253797, 0.078005, -0.180753, -0.111365, -0.407691, 0.350145, -0.19564, -0.020916, -0.138454, -0.138454, -0.020916, -0.066844, -0.14996, 0.1301, 0.1301, 0.1301, 0.129735, 0.126977, 0.193718, 0.193718, 0.086799, 0.086799, 0.082436, 0.082436, 0.082436, 0.082436, 0.086799, 0.086799, 0.126977, 0.129735]"
COc1cccc2c1c(C([NH3+])C1CCCCC1)cn2C,"[-0.135569, -0.194154, 0.231826, -0.290125, -0.085135, -0.234346, 0.11592, -0.147861, -0.088691, 0.142013, -0.471641, -0.027559, -0.159875, -0.119512, -0.124461, -0.119512, -0.159875, -0.110036, 0.025472, -0.22338, 0.104651, 0.104651, 0.104651, 0.123063, 0.108256, 0.118311, 0.078005, 0.391487, 0.391487, 0.391487, 0.065704, 0.073774, 0.073774, 0.065675, 0.065675, 0.065934, 0.065934, 0.065675, 0.065675, 0.073774, 0.073774, 0.144046, 0.120347, 0.120347, 0.120347]"
CCNC(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,"[-0.358503, 0.09095, -0.386558, 0.57275, -0.659383, -0.213002, 0.360037, -0.483027, 0.269413, -0.358609, -0.429097, 0.38019, -0.194156, -0.061789, 0.053565, -0.357559, 0.053565, -0.061789, -0.155456, 0.161879, -0.159852, -0.075594, -0.092332, -0.075594, -0.159852, 0.113264, 0.113264, 0.113264, 0.074138, 0.074138, 0.356837, 0.194782, 0.090323, 0.090323, 0.075566, 0.075566, 0.075566, 0.075566, 0.090323, 0.090323, 0.143146, 0.117383, 0.1155, 0.117383, 0.143146]"
O=C(NC1CC(O)CCC1C(=O)[O-])OCc1ccccc1,"[-0.706946, 0.751355, -0.508234, 0.185703, -0.272907, 0.269035, -0.673864, -0.206962, -0.128877, -0.17121, 0.70804, -0.844261, -0.806044, -0.342649, 0.037084, 0.060949, -0.147601, -0.092804, -0.104962, -0.092804, -0.147601, 0.359082, 0.051058, 0.095943, 0.095943, 0.046312, 0.4333, 0.087994, 0.087994, 0.082257, 0.082257, 0.098498, 0.081602, 0.081602, 0.115211, 0.106714, 0.10787, 0.106714, 0.115211]"
CC(C)(C)OC(=O)NCC([NH3+])c1ccc(Cl)s1,"[-0.435398, 0.454825, -0.435398, -0.435398, -0.372425, 0.748615, -0.703473, -0.457848, -0.030457, 0.135505, -0.456285, -0.049836, -0.145125, -0.18516, 0.05005, -0.06682, 0.057409, 0.129581, 0.129581, 0.129581, 0.129581, 0.129581, 0.129581, 0.129581, 0.129581, 0.129581, 0.373791, 0.109468, 0.109468, 0.132088, 0.372922, 0.372922, 0.372922, 0.156261, 0.161142]"
O=C1O[C@H]2[C@H](O)[C@H]3[C@@](C)(C(=O)C[C@H]4C(C)=CC(=O)[C@]34C)[C@@H]1[C@H]2C,"[-0.590086, 0.625423, -0.333985, 0.10843, 0.174101, -0.575882, -0.145437, 0.056392, -0.379935, 0.500819, -0.538175, -0.288558, -0.07015, 0.250613, -0.389139, -0.36466, 0.475347, -0.557045, 0.037365, -0.370302, -0.211631, 0.004351, -0.355515, 0.093257, 0.047841, 0.409447, 0.084206, 0.130038, 0.130038, 0.130038, 0.135168, 0.135168, 0.109311, 0.141372, 0.141372, 0.141372, 0.160946, 0.12577, 0.12577, 0.12577, 0.125978, 0.09054, 0.118086, 0.118086, 0.118086]"
O=C(C[NH+]1CC[NH2+]C(C(=O)[O-])C1)c1cnccn1,"[-0.457763, 0.442321, -0.201035, 0.020201, -0.080393, -0.036033, -0.187042, -0.008658, 0.682845, -0.759535, -0.785959, -0.097628, 0.075482, 0.070264, -0.323681, 0.092473, 0.059385, -0.286099, 0.162352, 0.193277, 0.321161, 0.149867, 0.147653, 0.13934, 0.139006, 0.368594, 0.344674, 0.141285, 0.15174, 0.146431, 0.124138, 0.124019, 0.127319]"
s1c(C(C(=O)N[C@@H]2[C@H]3CC[N@@H+](C2)CC3)c2sccc2)ccc1,"[0.039738, 0.016696, -0.155773, 0.581958, -0.655763, -0.435506, 0.12943, -0.034644, -0.173309, -0.027268, 0.001821, -0.093415, -0.032334, -0.177213, 0.018918, 0.047247, -0.195899, -0.112365, -0.183312, -0.177757, -0.118919, -0.196181, 0.15048, 0.339491, 0.077596, 0.084868, 0.094783, 0.096044, 0.106436, 0.107965, 0.351702, 0.127514, 0.13075, 0.118009, 0.106931, 0.101101, 0.095511, 0.161283, 0.127061, 0.133546, 0.136022, 0.125603, 0.161155]"
COc1ccc(-c2ccc3nnc(C#N)n3n2)cc1,"[-0.134931, -0.234647, 0.279385, -0.225447, -0.087003, -0.020104, 0.216087, -0.130294, -0.10131, 0.255574, -0.321264, -0.254761, 0.157591, 0.265307, -0.406633, 0.124418, -0.270016, -0.087003, -0.225447, 0.109725, 0.109725, 0.109725, 0.139578, 0.118985, 0.168722, 0.185477, 0.118985, 0.139578]"
COc1cc(C(=O)NC2(c3nnn[n-]3)CC2)sc1Br,"[-0.124307, -0.215658, 0.209198, -0.210925, -0.124371, 0.558655, -0.606028, -0.419478, 0.228742, 0.263129, -0.399769, -0.253192, -0.253192, -0.399769, -0.260452, -0.260452, 0.100484, -0.117936, -0.025059, 0.112049, 0.112049, 0.112049, 0.154899, 0.294409, 0.131232, 0.131232, 0.131232, 0.131232]"
Clc1cc2c(n(O)c3c(c2=O)C(=O)CC(C(C)C)C3)cc1,"[-0.131697, 0.14715, -0.143443, -0.086464, 0.119943, 0.138905, -0.415267, 0.233334, -0.304895, 0.440287, -0.616586, 0.52362, -0.605119, -0.303971, 0.023889, 0.096521, -0.365852, -0.365959, -0.249164, -0.148356, -0.113911, 0.134915, 0.45384, 0.11183, 0.12869, 0.065012, 0.048449, 0.104793, 0.106967, 0.107962, 0.107634, 0.107048, 0.104179, 0.137071, 0.116347, 0.143516, 0.148781]"
CSc1nsc(SC(C)(C)C(=O)Nc2nccs2)n1,"[-0.346475, -0.010979, 0.332246, -0.469066, 0.174206, 0.150548, -0.031721, 0.132831, -0.398707, -0.398707, 0.54798, -0.556072, -0.40041, 0.342877, -0.48553, 0.050849, -0.24465, 0.061377, -0.391938, 0.150869, 0.150869, 0.150869, 0.136936, 0.136936, 0.136936, 0.136936, 0.136936, 0.136936, 0.360706, 0.124076, 0.182338]"
CCCC(c1ccccn1)N(C)C(=O)c1cccc(-n2ccnn2)c1,"[-0.32706, -0.065656, -0.187136, 0.048639, 0.216824, -0.179409, -0.02317, -0.145658, 0.107074, -0.442423, -0.126933, -0.227257, 0.506961, -0.672906, -0.01089, -0.123734, -0.059692, -0.177968, 0.154626, 0.143214, -0.098885, -0.047197, -0.304902, -0.178072, -0.192928, 0.100296, 0.100296, 0.100296, 0.067613, 0.067613, 0.089581, 0.089581, 0.072156, 0.136015, 0.121197, 0.125276, 0.091597, 0.118831, 0.118831, 0.118831, 0.128528, 0.124775, 0.153784, 0.193702, 0.159561, 0.136173]"
CC(c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N(C)C(C)(C)C#N,"[-0.395372, 0.111253, 0.027311, -0.111991, -0.155368, 0.144771, 0.129756, 0.123718, -0.500869, 0.173408, -0.368296, -0.170726, -0.116708, 0.019097, -0.246201, -0.198164, 0.500856, -0.583818, -0.146809, -0.231563, 0.287733, -0.420232, -0.419133, 0.314698, -0.526968, 0.137572, 0.137572, 0.137572, 0.12243, 0.133642, 0.135286, 0.171699, 0.150151, 0.135286, 0.133642, 0.300698, 0.145697, 0.145697, 0.145697, 0.177629, 0.177629, 0.132901, 0.132901, 0.132901, 0.145503, 0.145503, 0.145503, 0.145503, 0.145503, 0.145503]"
Cc1cccc(N)c1C(=O)N1c2ccccc2CC1C,"[-0.37441, 0.160754, -0.222222, -0.063434, -0.24373, 0.295381, -0.686891, -0.25706, 0.541571, -0.654235, -0.201591, 0.135394, -0.186316, -0.093389, -0.123694, -0.142414, 0.038481, -0.216686, 0.191749, -0.394802, 0.121079, 0.121079, 0.121079, 0.109984, 0.106433, 0.129237, 0.352281, 0.352281, 0.106289, 0.111469, 0.107256, 0.117314, 0.108588, 0.108588, 0.062867, 0.120573, 0.120573, 0.120573]"
COCC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)C(=O)N1,"[-0.134838, -0.26718, -0.045694, 0.401047, -0.602511, 0.161953, -0.200362, -0.005197, -0.262203, 0.633208, -0.73127, -0.480923, 0.185972, -0.186333, -0.120586, -0.127132, -0.120586, -0.186333, -0.005197, -0.200362, 0.554779, -0.601113, -0.438501, 0.099204, 0.099204, 0.099204, 0.116459, 0.116459, 0.111231, 0.111231, 0.078741, 0.078741, 0.328153, 0.052784, 0.080439, 0.080439, 0.068366, 0.068366, 0.066095, 0.066095, 0.068366, 0.068366, 0.080439, 0.080439, 0.078741, 0.078741, 0.111231, 0.111231, 0.380604]"
O=S1(=O)Cc2ccccc2C(O)c2ccccc21,"[-0.682141, 1.156485, -0.682141, -0.371116, 0.065578, -0.137041, -0.102779, -0.089715, -0.128875, -0.00565, 0.17349, -0.589372, 0.044956, -0.128345, -0.060539, -0.09414, -0.077325, -0.161199, 0.199304, 0.199304, 0.121002, 0.112414, 0.113022, 0.111737, 0.078685, 0.440066, 0.123278, 0.121111, 0.12547, 0.124473]"
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]"
COc1ccc(C)cc1-n1nnc(C#N)c1C(C)C,"[-0.128585, -0.207517, 0.193928, -0.221687, -0.111744, 0.144823, -0.372484, -0.197743, 0.019634, 0.080465, -0.138592, -0.258718, 0.008911, 0.320025, -0.47444, 0.109856, 0.083609, -0.357168, -0.357168, 0.109052, 0.109052, 0.109052, 0.140353, 0.118871, 0.119953, 0.119953, 0.119953, 0.145585, 0.083795, 0.114829, 0.114829, 0.114829, 0.114829, 0.114829, 0.114829]"
CC1=NC(c2ccc(Br)cc2)C(N)=N1,"[-0.430376, 0.515099, -0.663547, 0.025984, 0.065493, -0.120644, -0.137943, 0.112593, -0.150521, -0.137943, -0.120644, 0.485129, -0.612593, -0.709474, 0.146808, 0.146808, 0.146808, 0.122416, 0.125723, 0.132453, 0.132453, 0.125723, 0.400097, 0.400097]"
CC(C)c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1,"[-0.357225, 0.053298, -0.357225, 0.266525, -0.377464, 0.506438, -0.696676, -0.369571, 0.508057, -0.620585, -0.090171, 0.168637, -0.18422, -0.080524, -0.121507, -0.080524, -0.18422, -0.298425, 0.387815, -0.331094, 0.113125, 0.113125, 0.113125, 0.083953, 0.113125, 0.113125, 0.113125, 0.150774, 0.121458, 0.111699, 0.108658, 0.111699, 0.121458, 0.374877, 0.395337]"
CC(C)Cc1ncc2c(n1)CN(C(=O)Nc1cnns1)C2,"[-0.366604, 0.150009, -0.366604, -0.278349, 0.443283, -0.478276, 0.120562, -0.037321, 0.269756, -0.485729, -0.09454, -0.198082, 0.633642, -0.622792, -0.392211, 0.19041, -0.149894, -0.157852, -0.305589, 0.14507, -0.051584, 0.105651, 0.105651, 0.105651, 0.039859, 0.105651, 0.105651, 0.105651, 0.107734, 0.107734, 0.121091, 0.119407, 0.119407, 0.374131, 0.173649, 0.117888, 0.117888]"
Cn1c(N)nnc1SCc1c(Cl)ccc2cccnc12,"[-0.213034, -0.081354, 0.496128, -0.719104, -0.52322, -0.395048, 0.208658, -0.0677, -0.150999, -0.023615, 0.120875, -0.109266, -0.157381, -0.100499, 0.023637, -0.074836, -0.149168, 0.120132, -0.407228, 0.178502, 0.133275, 0.133275, 0.133275, 0.386474, 0.386474, 0.108969, 0.108969, 0.140412, 0.131887, 0.131992, 0.131288, 0.098234]"
CSc1ccccc1-n1c(Cc2nnn[n-]2)n[nH]c1=O,"[-0.341601, -0.095897, -0.002769, -0.115477, -0.084242, -0.068981, -0.147735, 0.149214, -0.230943, 0.307553, -0.287899, 0.350129, -0.418797, -0.247502, -0.247502, -0.418797, -0.372675, -0.247891, 0.60757, -0.701524, 0.141612, 0.141612, 0.141612, 0.119067, 0.12085, 0.12088, 0.116462, 0.159358, 0.159358, 0.394955]"
Cc1ccc(C2C[NH+](Cc3cnc(N(C)C)nc3)CC2[NH+](C)C)cc1,"[-0.372806, 0.152833, -0.161437, -0.148315, 0.057372, -0.086802, -0.072409, 0.012443, -0.087745, -0.083531, 0.12359, -0.498107, 0.480237, -0.062343, -0.217015, -0.217015, -0.498107, 0.12359, -0.118049, 0.063089, 0.047627, -0.251939, -0.251939, -0.148315, -0.161437, 0.117761, 0.117761, 0.117761, 0.110905, 0.12076, 0.123553, 0.133764, 0.133764, 0.318699, 0.144898, 0.144898, 0.114841, 0.109843, 0.109843, 0.109843, 0.109843, 0.109843, 0.109843, 0.114841, 0.158864, 0.158864, 0.122163, 0.336851, 0.149143, 0.149143, 0.149143, 0.149143, 0.149143, 0.149143, 0.12076, 0.110905]"
NC(=O)C1(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,"[-0.674062, 0.609902, -0.704706, 0.170407, -0.573997, 1.213858, -0.619951, -0.619951, -0.071147, -0.154052, 0.182751, -0.108423, -0.191582, 0.182751, -0.108423, -0.154052, -0.275693, -0.275693, 0.3949, 0.3949, 0.362005, 0.160532, 0.177842, 0.160532, 0.130337, 0.130337, 0.130337, 0.130337]"
CC(C)(C)OC(=O)N1c2ccccc2OCC1C[NH3+],"[-0.431209, 0.453017, -0.431209, -0.431209, -0.345748, 0.697322, -0.613644, -0.276106, 0.057992, -0.135109, -0.129244, -0.086776, -0.210945, 0.180222, -0.263127, -0.01714, 0.069854, 0.002391, -0.436526, 0.126953, 0.126953, 0.126953, 0.126953, 0.126953, 0.126953, 0.126953, 0.126953, 0.126953, 0.122559, 0.110559, 0.107723, 0.133444, 0.104884, 0.104884, 0.106809, 0.109374, 0.109374, 0.398337, 0.398337, 0.398337]"
O=S(c1ccc(Cl)cc1)C1C(O)C2CC1C1C=CCC21,"[-0.71546, 0.545197, -0.047455, -0.074447, -0.149559, 0.164804, -0.139132, -0.151318, -0.085772, -0.2027, 0.227596, -0.639735, -0.084688, -0.195533, -0.018802, -0.029679, -0.164275, -0.126599, -0.165633, -0.00739, 0.128258, 0.148157, 0.148157, 0.128258, 0.134168, 0.054221, 0.436628, 0.086781, 0.100421, 0.100421, 0.081965, 0.043888, 0.121122, 0.107264, 0.091715, 0.091715, 0.057441]"
CC(C)[NH+](CC#CCNS(=O)(=O)c1cc(F)ccc1F)C(C)C,"[-0.404062, 0.210206, -0.400834, -0.098521, -0.000365, -0.136693, -0.080862, 0.084714, -0.534999, 1.232881, -0.629896, -0.65408, -0.210851, -0.193107, 0.28991, -0.158079, -0.162764, -0.186984, 0.298565, -0.147618, 0.207911, -0.403908, -0.405466, 0.133747, 0.133747, 0.133747, 0.078984, 0.133747, 0.133747, 0.133747, 0.311851, 0.151977, 0.151977, 0.109096, 0.109096, 0.375319, 0.166447, 0.171039, 0.175166, 0.078984, 0.133747, 0.133747, 0.133747, 0.133747, 0.133747, 0.133747]"
S(=O)(=O)(N1[C@@H](CC(=O)C)SC[C@H]1C(C)C)c1ccc(C)cc1,"[1.153307, -0.618653, -0.633957, -0.366679, 0.155884, -0.346302, 0.614054, -0.569634, -0.485642, -0.171039, -0.171855, 0.1265, 0.062311, -0.36245, -0.353954, -0.140408, -0.060551, -0.148386, 0.203164, -0.388516, -0.147978, -0.064179, 0.075227, 0.128053, 0.151545, 0.165473, 0.163748, 0.142335, 0.11606, 0.115408, 0.057511, 0.045145, 0.10088, 0.108422, 0.110565, 0.114357, 0.10364, 0.106499, 0.12681, 0.131836, 0.127734, 0.133632, 0.128983, 0.133489, 0.127608]"
CCOCc1cn(CC(=O)c2ccc(F)cc2F)c(C)nc1=N,"[-0.365696, 0.115066, -0.31177, 0.045471, -0.10405, -0.000553, -0.058142, -0.194849, 0.48239, -0.497668, -0.197646, -0.038266, -0.250885, 0.355609, -0.155034, -0.365278, 0.321437, -0.138734, 0.457242, -0.444427, -0.592209, 0.479716, -0.86983, 0.11348, 0.11348, 0.11348, 0.05152, 0.05152, 0.064925, 0.064925, 0.134441, 0.160697, 0.160697, 0.135636, 0.164652, 0.205077, 0.156454, 0.156454, 0.156454, 0.324211]"
CCOC(=O)C1CNC(=O)C12CN(C(=O)OC(C)(C)C)C2,"[-0.362242, 0.123709, -0.292183, 0.624478, -0.60104, -0.187015, 0.024027, -0.381969, 0.542519, -0.679624, -0.000558, -0.055012, -0.266442, 0.706333, -0.665293, -0.357255, 0.458852, -0.433965, -0.433965, -0.433965, -0.055012, 0.118729, 0.118729, 0.118729, 0.072822, 0.072822, 0.12494, 0.087906, 0.087906, 0.373732, 0.100998, 0.100998, 0.127257, 0.127257, 0.127257, 0.127257, 0.127257, 0.127257, 0.127257, 0.127257, 0.127257, 0.100998, 0.100998]"
COc1cccc(OC)c1COC(=O)C1CC1C,"[-0.127387, -0.219294, 0.245686, -0.282214, -0.027127, -0.285035, 0.245928, -0.216583, -0.130581, -0.192112, 0.066445, -0.307124, 0.647152, -0.640123, -0.216842, -0.245189, 0.059388, -0.342554, 0.103374, 0.100507, 0.11342, 0.127263, 0.112158, 0.128064, 0.104276, 0.103638, 0.111358, 0.080602, 0.079381, 0.129553, 0.121466, 0.132824, 0.084807, 0.114657, 0.111595, 0.108621]"
[NH3+]CC(COc1ccccc1F)c1cccs1,"[-0.43495, 0.012105, -0.059697, 0.028987, -0.234569, 0.141098, -0.200669, -0.09886, -0.103954, -0.215829, 0.169199, -0.148505, -0.019111, -0.176536, -0.119636, -0.193571, 0.045398, 0.39261, 0.39261, 0.39261, 0.110897, 0.110897, 0.111541, 0.080156, 0.080156, 0.137542, 0.111015, 0.109683, 0.147846, 0.138088, 0.130406, 0.163045]"
Fc1cc(C[NH+]2CCOC(C3CCCO3)C2)c2ncccc2c1,"[-0.161743, 0.306713, -0.250381, 0.026768, -0.08692, 0.047599, -0.09245, 0.041585, -0.353568, 0.098082, 0.15704, -0.189182, -0.150685, 0.077247, -0.383728, -0.129513, 0.141241, -0.394116, 0.116526, -0.142455, -0.08188, 0.062061, -0.27241, 0.184883, 0.112241, 0.143833, 0.317629, 0.121772, 0.121049, 0.10332, 0.08417, 0.081189, 0.054491, 0.099868, 0.096599, 0.090786, 0.083767, 0.068827, 0.049676, 0.140165, 0.138848, 0.095173, 0.128721, 0.135192, 0.161971]"
CCOc1cc(Br)cn(C(C)C(=O)[O-])c1=O,"[-0.363869, 0.118617, -0.248101, 0.122332, -0.233344, 0.053536, -0.113944, -0.059232, -0.035996, 0.023197, -0.366272, 0.68442, -0.765992, -0.820635, 0.418947, -0.674386, 0.117496, 0.117496, 0.117496, 0.073662, 0.073662, 0.158402, 0.129974, 0.090617, 0.127306, 0.127306, 0.127306]"
[O]N1N=C([N][C@@H](COC)C)N(O)c2c1cccc2,"[-0.491026, 0.515463, -0.439104, 0.408501, -0.565784, 0.190782, 0.01139, -0.304381, -0.130994, -0.381376, 0.075897, -0.390493, 0.13767, -0.009282, -0.103282, -0.106793, -0.023578, -0.184851, 0.052066, 0.05916, 0.05916, 0.093328, 0.093328, 0.093328, 0.115681, 0.115681, 0.115681, 0.447493, 0.139827, 0.129699, 0.133182, 0.143627]"
Cc1ccc(Cl)c(C(=CC(=O)[O-])C2CC2)c1F,"[-0.355447, 0.039222, -0.124936, -0.187968, 0.118543, -0.121066, -0.114475, 0.096891, -0.323961, 0.761666, -0.833229, -0.822783, -0.039235, -0.228847, -0.228847, 0.199568, -0.137684, 0.121813, 0.121813, 0.121813, 0.12475, 0.135503, 0.145371, 0.089371, 0.110538, 0.110538, 0.110538, 0.110538]"
O=C(N(CC)CC)C1=C(C)Nc2nnnn2C1c1cnccc1,"[-0.660904, 0.509001, -0.156219, 0.014585, -0.35551, 0.02789, -0.354295, -0.274109, 0.278713, -0.405649, -0.382419, 0.426533, -0.444255, -0.118904, -0.168584, 0.010059, 0.07892, -0.007785, 0.061069, -0.417037, 0.109141, -0.128476, -0.060709, 0.082163, 0.087873, 0.112691, 0.108562, 0.120905, 0.078134, 0.081057, 0.111554, 0.110236, 0.119248, 0.140147, 0.150731, 0.146165, 0.398497, 0.111461, 0.10968, 0.096253, 0.130803, 0.122783]"
c1coc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,"[-0.196889, 0.078257, -0.143094, 0.127367, 0.110168, -0.255197, 0.086148, 0.207567, 0.092475, 0.001208, -0.254979, 0.142972, -0.196711, -0.11146, -0.111729, -0.196668, 0.149274, -0.275655, -0.319796, -0.356276, 0.186534, 0.102632, -0.17003, 0.168746, 0.148998, 0.111588, 0.101823, 0.101823, 0.1352, 0.109859, 0.109859, 0.136531, 0.179455]"
Nc1cccc(F)c1-c1nc(C2CCCCC2)no1,"[-0.642073, 0.339404, -0.263254, -0.016614, -0.309548, 0.315186, -0.158933, -0.300133, 0.430586, -0.55944, 0.354922, -0.04045, -0.142889, -0.115719, -0.128164, -0.115719, -0.142889, -0.351704, -0.088844, 0.364924, 0.364924, 0.136665, 0.119122, 0.149415, 0.08946, 0.075689, 0.075689, 0.068199, 0.068199, 0.068105, 0.068105, 0.068199, 0.068199, 0.075689, 0.075689]"
Clc1c2c(ccc1)NC(NCC(F)F)=[NH+]C2C,"[-0.108163, 0.124243, -0.116476, 0.216275, -0.198307, -0.052818, -0.184539, -0.400768, 0.553835, -0.394947, -0.12292, 0.433831, -0.230843, -0.229458, -0.42537, 0.210339, -0.402886, 0.148267, 0.120515, 0.140044, 0.384772, 0.375063, 0.124156, 0.134293, 0.071457, 0.383488, 0.069992, 0.118669, 0.126453, 0.131802]"
COCn1c(C(=O)c2ccccn2)cc2ccccc12,"[-0.126537, -0.309534, 0.131552, -0.087329, 0.002842, 0.372555, -0.515496, 0.142507, -0.163903, -0.017422, -0.141544, 0.111534, -0.426831, -0.206696, 0.017803, -0.120106, -0.128445, -0.067885, -0.198705, 0.134549, 0.096625, 0.096625, 0.096625, 0.090693, 0.090693, 0.144872, 0.121899, 0.131125, 0.100668, 0.155209, 0.122869, 0.107516, 0.113167, 0.128505]"
CC(c1ccncc1)N(C)c1nc2ccccc2o1,"[-0.392569, 0.123119, 0.095562, -0.18392, 0.112243, -0.438587, 0.112243, -0.18392, -0.171526, -0.206506, 0.504572, -0.627141, 0.153902, -0.172006, -0.114465, -0.109369, -0.195528, 0.171502, -0.244453, 0.127801, 0.127801, 0.127801, 0.088301, 0.134347, 0.095493, 0.095493, 0.134347, 0.116509, 0.116509, 0.116509, 0.126645, 0.109663, 0.108854, 0.140768]"
CCOC(=O)C1([NH2+]C)CCCc2cc(OC)ccc21,"[-0.361602, 0.121285, -0.24307, 0.545057, -0.567129, 0.091572, -0.193873, -0.204557, -0.200123, -0.1192, -0.165246, 0.118924, -0.279669, 0.279756, -0.240126, -0.132189, -0.237915, -0.094774, -0.080464, 0.120638, 0.120638, 0.120638, 0.078283, 0.078283, 0.363507, 0.363507, 0.139256, 0.139256, 0.139256, 0.114277, 0.114277, 0.082328, 0.082328, 0.092796, 0.092796, 0.136927, 0.108526, 0.108526, 0.108526, 0.136299, 0.122476]"
s1c(C(=O)OC)c(NC(=O)Cc2c3c(ccc2)cccc3)nc1,"[0.115845, -0.320779, 0.613774, -0.580914, -0.25093, -0.122499, 0.387054, -0.41096, 0.645687, -0.621181, -0.329066, 0.07674, 0.006859, 0.070184, -0.150962, -0.096067, -0.156396, -0.148933, -0.097644, -0.096931, -0.138952, -0.360763, 0.047816, 0.118167, 0.107667, 0.109327, 0.336324, 0.138829, 0.144948, 0.111889, 0.110526, 0.116073, 0.115001, 0.106548, 0.109761, 0.109397, 0.18456]"
CC(Cc1cnccn1)n1cnc2cc(C(C)(C)C)sc2c1=O,"[-0.406197, 0.180685, -0.276925, 0.242194, 0.01198, -0.342121, 0.049375, 0.064484, -0.364999, -0.129212, 0.223861, -0.4787, 0.258206, -0.254053, 0.037119, 0.244769, -0.386421, -0.386421, -0.386421, 0.067407, -0.230215, 0.511377, -0.645477, 0.131661, 0.131661, 0.131661, 0.070221, 0.122559, 0.122559, 0.122776, 0.112652, 0.11164, 0.132365, 0.154127, 0.11687, 0.11687, 0.11687, 0.11687, 0.11687, 0.11687, 0.11687, 0.11687, 0.11687]"
CSc1nnc(-c2cccs2)c(N2CC[NH2+]CC2)n1,"[-0.351603, -0.016199, 0.320816, -0.319556, -0.199449, 0.080039, -0.047057, -0.138318, -0.115751, -0.175235, 0.067112, 0.311059, -0.151935, -0.068142, -0.031535, -0.189029, -0.031535, -0.068142, -0.419886, 0.14994, 0.14994, 0.14994, 0.138699, 0.136113, 0.16769, 0.107471, 0.107471, 0.117431, 0.117431, 0.376207, 0.376207, 0.117431, 0.117431, 0.107471, 0.107471]"
Cc1cc(C)c2c(NCCC[NH+]3CCCCC3CO)ncnc2n1,"[-0.415819, 0.388044, -0.283528, 0.226701, -0.39628, -0.209268, 0.426587, -0.329686, 0.036927, -0.188138, -0.037785, -0.032321, -0.043499, -0.152098, -0.126475, -0.179785, 0.059026, 0.06143, -0.590405, -0.533762, 0.315454, -0.605753, 0.409422, -0.557482, 0.138336, 0.138336, 0.138336, 0.144146, 0.140849, 0.140849, 0.140849, 0.303482, 0.077161, 0.077161, 0.110136, 0.110136, 0.11323, 0.11323, 0.305369, 0.110843, 0.110843, 0.09722, 0.09722, 0.080838, 0.080838, 0.097406, 0.097406, 0.104573, 0.078354, 0.078354, 0.441474, 0.09152]"
CN(CC(O)C(F)(F)F)C(=O)NC(c1ccccc1)c1ccco1,"[-0.220581, -0.178809, -0.096707, 0.04273, -0.58028, 0.733998, -0.251587, -0.249451, -0.253109, 0.638201, -0.687183, -0.472659, 0.080918, 0.048573, -0.144116, -0.094283, -0.107176, -0.088681, -0.144766, 0.157392, -0.24484, -0.203334, 0.010395, -0.178815, 0.123026, 0.123026, 0.123026, 0.107584, 0.107584, 0.098721, 0.405441, 0.308357, 0.088929, 0.119038, 0.108133, 0.108741, 0.108133, 0.119038, 0.162013, 0.147582, 0.125797]"
O=C1N(c2ccccc2)C(=O)CC1NN(c1ccccc1)C,"[-0.563278, 0.529599, -0.247579, 0.191289, -0.17546, -0.080861, -0.103618, -0.079505, -0.176495, 0.602147, -0.574365, -0.349444, 0.041498, -0.382144, -0.11421, 0.143771, -0.17038, -0.083286, -0.107497, -0.086563, -0.169928, -0.251942, 0.13227, 0.114393, 0.112647, 0.114397, 0.134133, 0.159548, 0.158136, 0.116059, 0.278434, 0.11663, 0.108239, 0.107137, 0.110002, 0.130174, 0.103671, 0.114315, 0.098065]"
Cc1cc(C(C)(C)C)cc(C)c1C(=O)Cn1cc(N)cn1,"[-0.379284, 0.151794, -0.222479, 0.07642, 0.228457, -0.382582, -0.382582, -0.382582, -0.222479, 0.151794, -0.379284, -0.190998, 0.501448, -0.513428, -0.215948, 0.214668, -0.233954, 0.197717, -0.725084, -0.132075, -0.435905, 0.124732, 0.124732, 0.124732, 0.114423, 0.109268, 0.109268, 0.109268, 0.109268, 0.109268, 0.109268, 0.109268, 0.109268, 0.109268, 0.114423, 0.124732, 0.124732, 0.124732, 0.154881, 0.154881, 0.164808, 0.349156, 0.349156, 0.142845]"
COc1cc(OC)c(OC)c2c1CC[NH2+]C2C(C)(C)O,"[-0.128269, -0.218733, 0.228019, -0.363369, 0.185054, -0.205648, -0.12546, 0.062772, -0.234311, -0.134612, -0.073921, -0.073233, -0.175174, 0.000113, -0.21566, 0.043899, 0.396806, -0.44446, -0.44446, -0.649213, 0.107437, 0.107437, 0.107437, 0.143593, 0.108804, 0.108804, 0.108804, 0.097783, 0.097783, 0.097783, 0.103146, 0.103146, 0.107584, 0.107584, 0.368366, 0.368366, 0.104597, 0.128285, 0.128285, 0.128285, 0.128285, 0.128285, 0.128285, 0.451694]"
COc1ccc(S(=O)(=O)N2CC(C)(C)C(C)(O)C2)cc1F,"[-0.137986, -0.185999, 0.174315, -0.177647, -0.077963, -0.122448, 1.154944, -0.646878, -0.646878, -0.305192, -0.066134, 0.13287, -0.380765, -0.380765, 0.340408, -0.435589, -0.653484, -0.086017, -0.185113, 0.183019, -0.135433, 0.110074, 0.110074, 0.110074, 0.152441, 0.139715, 0.07748, 0.07748, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.116217, 0.128134, 0.128134, 0.128134, 0.437357, 0.088171, 0.088171, 0.16599]"
CC(C)C1(C)[NH2+]Cc2c(N)cc(Br)cc21,"[-0.357218, 0.048596, -0.371683, 0.232414, -0.41901, -0.237398, -0.015205, -0.104391, 0.287985, -0.689838, -0.285764, 0.135532, -0.147452, -0.23342, 0.014629, 0.105194, 0.112218, 0.117954, 0.068277, 0.113324, 0.121449, 0.117623, 0.138647, 0.14132, 0.136936, 0.348765, 0.366628, 0.119823, 0.124893, 0.364552, 0.366551, 0.148982, 0.129087]"
[O-]C(=O)CN1c2c(cccc2)C(=O)C2C=CC=CC12,"[-0.810187, 0.714694, -0.810408, -0.164257, -0.185062, 0.18831, -0.158781, -0.071487, -0.137616, -0.045846, -0.194316, 0.464139, -0.56684, -0.135375, -0.10756, -0.112709, -0.098433, -0.154235, 0.111287, 0.098082, 0.113521, 0.109091, 0.11357, 0.115844, 0.113029, 0.123572, 0.101547, 0.113965, 0.11271, 0.101245, 0.058505]"
Cc1c(O)cc(O)c2c1C[NH+]1CC([NH3+])CC1C2O,"[-0.347342, -0.045991, 0.302266, -0.549051, -0.409694, 0.317152, -0.51812, -0.21267, 0.015206, -0.072039, -0.011777, -0.12332, 0.203251, -0.49309, -0.24829, 0.065079, 0.199668, -0.634883, 0.115707, 0.115707, 0.115707, 0.474683, 0.17604, 0.476991, 0.134141, 0.134141, 0.341868, 0.156079, 0.156079, 0.10762, 0.407296, 0.407296, 0.407296, 0.126533, 0.126533, 0.120676, 0.052432, 0.410826]"
O(c1nc(C#N)nc2c1cc(OC)c(OC)c2)C(C)C,"[-0.252513, 0.44889, -0.52441, 0.372374, 0.264171, -0.437073, -0.482986, 0.253329, -0.098885, -0.231001, 0.171561, -0.168419, -0.139846, 0.203611, -0.189151, -0.132604, -0.288537, 0.301158, -0.407138, -0.407138, 0.14081, 0.108842, 0.108842, 0.108842, 0.108842, 0.108842, 0.108842, 0.153812, 0.04738, 0.124926, 0.124926, 0.124926, 0.124926, 0.124926, 0.124926]"
Clc1c(Cl)ccc([C@@]23[C@@](Cc4ocnc4C)(C[NH2+]CC2)C3)c1,"[-0.111972, 0.097607, 0.080879, -0.115981, -0.130034, -0.128385, 0.069964, 0.06228, 0.085159, -0.230713, 0.12798, -0.178837, 0.222257, -0.531469, 0.160788, -0.369492, -0.053409, -0.174143, -0.007642, -0.196845, -0.332974, -0.191769, 0.138824, 0.128838, 0.122414, 0.110941, 0.148078, 0.13592, 0.129803, 0.123735, 0.107619, 0.117308, 0.35094, 0.373942, 0.112595, 0.107219, 0.102456, 0.111329, 0.13063, 0.146319, 0.147842]"
Cc1cc(N)cc(Cl)c1I,"[-0.371002, 0.176084, -0.305801, 0.339467, -0.680107, -0.312153, 0.148016, -0.133288, -0.131113, -0.10354, 0.122538, 0.122538, 0.122538, 0.132117, 0.361799, 0.361799, 0.15011]"
CC(C)(C)OC(=O)C1CSc2ccccc2N(CC(N)=O)C1=O,"[-0.43186, 0.454419, -0.43186, -0.43186, -0.31329, 0.632315, -0.59032, -0.240376, -0.140001, -0.115734, -0.008849, -0.102889, -0.086175, -0.058592, -0.154458, 0.113092, -0.178548, -0.167431, 0.651761, -0.674686, -0.71844, 0.529908, -0.627796, 0.125356, 0.125356, 0.125356, 0.125356, 0.125356, 0.125356, 0.125356, 0.125356, 0.125356, 0.170905, 0.128442, 0.128442, 0.119549, 0.118155, 0.113725, 0.144672, 0.138677, 0.138677, 0.381113, 0.381113]"
Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C(C)C)cc1,"[-0.376997, 0.170743, -0.144601, -0.153363, 0.113513, 0.094369, -0.19581, -0.280529, -0.055298, 0.504833, -0.664441, -0.137852, -0.068783, 0.048494, -0.353945, 0.048494, -0.068783, 0.075156, 0.086481, -0.358295, -0.358295, -0.153363, -0.144601, 0.122918, 0.122918, 0.122918, 0.12357, 0.140766, 0.1028, 0.1028, 0.077343, 0.077343, 0.077343, 0.077343, 0.1028, 0.1028, 0.077532, 0.112891, 0.112891, 0.112891, 0.112891, 0.112891, 0.112891, 0.140766, 0.12357]"
COc1cc(OC)c2cc(Br)c(=O)oc2c1,"[-0.134647, -0.205935, 0.342424, -0.393628, 0.283935, -0.193469, -0.131473, -0.1593, -0.023855, -0.10186, -0.078117, 0.587222, -0.635648, -0.234621, 0.308402, -0.39854, 0.113642, 0.113642, 0.113642, 0.161135, 0.112677, 0.112677, 0.112677, 0.158342, 0.170674]"
N#CC(Cc1cccc(Cl)c1Cl)[NH+]1CC[NH2+]CC1,"[-0.433979, 0.288706, 0.078215, -0.241139, 0.063273, -0.139928, -0.075401, -0.146673, 0.092988, -0.111193, 0.028962, -0.084843, -0.034663, -0.091128, -0.040429, -0.194505, -0.040429, -0.091128, 0.168311, 0.144409, 0.144409, 0.140362, 0.121569, 0.145553, 0.349051, 0.15809, 0.15809, 0.142056, 0.142056, 0.379521, 0.379521, 0.142056, 0.142056, 0.15809, 0.15809]"
Cc1c(S(N)(=O)=O)ccc(Br)c1Cl,"[-0.386439, 0.143377, -0.16763, 1.290243, -0.799328, -0.681644, -0.667194, -0.06905, -0.120577, 0.069955, -0.090168, 0.047545, -0.076867, 0.135753, 0.135753, 0.135753, 0.410042, 0.410042, 0.127327, 0.153105]"
CC(C(O)c1ccccc1)[NH+](C)C(C#N)c1ccc(N)cc1,"[-0.407751, 0.100282, 0.166197, -0.597526, 0.026399, -0.137675, -0.092653, -0.105632, -0.092653, -0.137675, -0.024872, -0.236063, 0.022267, 0.309027, -0.439007, -0.03606, -0.110998, -0.228047, 0.321868, -0.699183, -0.228047, -0.110998, 0.141252, 0.141252, 0.141252, 0.1071, 0.069952, 0.430759, 0.11124, 0.107561, 0.107434, 0.107561, 0.11124, 0.33377, 0.14277, 0.14277, 0.14277, 0.159656, 0.121366, 0.131822, 0.367044, 0.367044, 0.131822, 0.121366]"
O=C([O-])C1CCCC(=O)N1c1ccccc1Br,"[-0.837481, 0.667928, -0.782655, -0.0175, -0.159418, -0.095412, -0.267126, 0.581687, -0.692587, -0.203678, 0.137598, -0.158022, -0.08504, -0.085118, -0.136431, 0.025956, -0.085726, 0.094373, 0.090609, 0.090609, 0.081101, 0.081101, 0.123459, 0.123459, 0.139342, 0.117687, 0.119789, 0.131495]"
CC(=O)N1CCC(C[NH3+])Cc2ccc3c(c21)OCC3,"[-0.484359, 0.608306, -0.692306, -0.183447, -0.01103, -0.199544, 0.001494, 0.01802, -0.441155, -0.191811, 0.050701, -0.187124, -0.128671, 0.004768, 0.14102, -0.001499, -0.275176, 0.078946, -0.187004, 0.156488, 0.156488, 0.156488, 0.087698, 0.087698, 0.095156, 0.095156, 0.074751, 0.096826, 0.096826, 0.395367, 0.395367, 0.395367, 0.095853, 0.095853, 0.112655, 0.121659, 0.077522, 0.077522, 0.104564, 0.104564]"
COC(=O)NC1=NS(=O)(=O)c2cccc(Cl)c21,"[-0.127778, -0.270554, 0.775493, -0.613265, -0.43917, 0.478826, -0.602941, 1.209512, -0.597117, -0.597117, -0.107596, -0.070026, -0.033199, -0.135349, 0.148391, -0.053927, -0.09852, 0.118549, 0.118549, 0.118549, 0.313785, 0.156723, 0.145374, 0.162808]"
Cc1c(F)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12,"[-0.359262, -0.004665, 0.148031, -0.112692, 0.174644, -0.131051, -0.186671, -0.14853, 0.592186, -0.632926, -0.479692, 0.663158, -0.667272, -0.182292, 0.092097, -0.24607, -0.24607, 0.140411, 0.13367, 0.13367, 0.13367, 0.160075, 0.415493, 0.084398, 0.131423, 0.131423, 0.131423, 0.131423]"
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]"
O=c1cc(N2CCOCC2)oc(-c2ccc(C(C)(C)C)cc2)c1,"[-0.716945, 0.515426, -0.471851, 0.396901, -0.165682, -0.075394, 0.03778, -0.343489, 0.03778, -0.075394, -0.206339, 0.28681, -0.009599, -0.111843, -0.137853, 0.069378, 0.227947, -0.38416, -0.38416, -0.38416, -0.137853, -0.111843, -0.374255, 0.178424, 0.105297, 0.105297, 0.077659, 0.077659, 0.077659, 0.077659, 0.105297, 0.105297, 0.113343, 0.111223, 0.110104, 0.110104, 0.110104, 0.110104, 0.110104, 0.110104, 0.110104, 0.110104, 0.110104, 0.111223, 0.113343, 0.168489]"
FC(F)(F)c1ccn2c(Br)cnc2n1,"[-0.243899, 0.737728, -0.243899, -0.243899, 0.092111, -0.204043, 0.093985, -0.038397, 0.059229, -0.034815, 0.005403, -0.524528, 0.445303, -0.40627, 0.180043, 0.160213, 0.165735]"
COc1cc(OC)c2nc(C[NH3+])c(C)c(N(C)C)c2c1,"[-0.130069, -0.237331, 0.299521, -0.368884, 0.228279, -0.21736, -0.129353, 0.077714, -0.411531, 0.176498, -0.019928, -0.416493, 0.008819, -0.364791, 0.106835, -0.14713, -0.223024, -0.223024, 0.001732, -0.314466, 0.109772, 0.109772, 0.109772, 0.146824, 0.110812, 0.110812, 0.110812, 0.124315, 0.124315, 0.388095, 0.388095, 0.388095, 0.122343, 0.122343, 0.122343, 0.098725, 0.098725, 0.098725, 0.098725, 0.098725, 0.098725, 0.123119]"
CN(c1ccccc1)c1nc(C#N)cc(C2CC2)n1,"[-0.211025, -0.123305, 0.177088, -0.190893, -0.083515, -0.11796, -0.090074, -0.188429, 0.498507, -0.497088, 0.260675, 0.291589, -0.446335, -0.304326, 0.333055, -0.08186, -0.21484, -0.220277, -0.485699, 0.114312, 0.114312, 0.114312, 0.125408, 0.111325, 0.107236, 0.111325, 0.125408, 0.170688, 0.105145, 0.12381, 0.12381, 0.12381, 0.12381]"
O1[C@]2(CO)OC[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC1(C)C,"[-0.414019, 0.344649, -0.028932, -0.580532, -0.363524, 0.00373, 0.118552, -0.395063, 0.555331, -0.47529, -0.475342, -0.390041, 0.080608, 0.035476, -0.378852, 0.563075, -0.476071, -0.476367, 0.110703, 0.073295, 0.397911, 0.110235, 0.097267, 0.062971, 0.14469, 0.141627, 0.139327, 0.14351, 0.141058, 0.142053, 0.084632, 0.082359, 0.150009, 0.15053, 0.141119, 0.145805, 0.149357, 0.144151]"
O=S(=O)(C(c1ccccc1)C(O)c1ccccc1)N1CCCC1,"[-0.648417, 1.159103, -0.648417, -0.239707, 0.075392, -0.131298, -0.084377, -0.095102, -0.084377, -0.131298, 0.218069, -0.618311, 0.023135, -0.130714, -0.093315, -0.104985, -0.093315, -0.130714, -0.31343, -0.008294, -0.140818, -0.140818, -0.008294, 0.145793, 0.111826, 0.10876, 0.107591, 0.10876, 0.111826, 0.052621, 0.443469, 0.10963, 0.107159, 0.107591, 0.107159, 0.10963, 0.07868, 0.07868, 0.080942, 0.080942, 0.080942, 0.080942, 0.07868, 0.07868]"
CCOC(=O)c1cn(CC)c2nc(C(F)(F)F)nn2c1=O,"[-0.365459, 0.126594, -0.288516, 0.636637, -0.609019, -0.304325, 0.099581, -0.02162, 0.015023, -0.357223, 0.381304, -0.470346, 0.149558, 0.748119, -0.228096, -0.237397, -0.238257, -0.300425, -0.005639, 0.534782, -0.559099, 0.118471, 0.118651, 0.123097, 0.074585, 0.074765, 0.181617, 0.106715, 0.125744, 0.131058, 0.122191, 0.11693]"
O=C(C1=CC(OC)C(O)C=C1)/C=C/c1cc2c(cc1)cccc2,"[-0.596917, 0.472824, -0.023197, -0.131738, 0.122724, -0.30782, -0.128934, 0.203239, -0.637133, -0.140176, -0.134526, -0.26106, -0.005733, 0.081606, -0.176552, 0.06909, 0.064521, -0.134784, -0.143, -0.148183, -0.093292, -0.099211, -0.145319, 0.124977, 0.07297, 0.095188, 0.109507, 0.092177, 0.057084, 0.429868, 0.118892, 0.122976, 0.1385, 0.114198, 0.124831, 0.116255, 0.121327, 0.115725, 0.111336, 0.111357, 0.116403]"
s1c(CCC2c3c(c(C([O-])=O)ccc3)CCC2)cnc1,"[0.041539, 0.028718, -0.154671, -0.153774, -0.00157, 0.033395, 0.037007, -0.119913, 0.715703, -0.83028, -0.82176, -0.141195, -0.10499, -0.162084, -0.165669, -0.107464, -0.14771, -0.040903, -0.408226, 0.017474, 0.095728, 0.104057, 0.076016, 0.076939, 0.065333, 0.111516, 0.107015, 0.107471, 0.084351, 0.087192, 0.069622, 0.066514, 0.072237, 0.073319, 0.130155, 0.158906]"
[NH2+]=C(NCCc1ccccc1)[C@H](c1ccc(CC(C)C)cc1)C,"[-0.619507, 0.491243, -0.350621, 0.020256, -0.19759, 0.103663, -0.162031, -0.096468, -0.113916, -0.095488, -0.156714, -0.079139, 0.051618, -0.14389, -0.14556, 0.111095, -0.209536, 0.133814, -0.363753, -0.365069, -0.149947, -0.139009, -0.349233, 0.408272, 0.382561, 0.374376, 0.082125, 0.081369, 0.100937, 0.102925, 0.113163, 0.105801, 0.106744, 0.106088, 0.108502, 0.11388, 0.113021, 0.111219, 0.084824, 0.084419, 0.040834, 0.104249, 0.094703, 0.103804, 0.100454, 0.101002, 0.104176, 0.110625, 0.113156, 0.130015, 0.119859, 0.12268]"
Cc1cc(C=CC2=[N+](C)c3ccccc3C2(C)C)c(O)c2ncccc12,"[-0.37103, 0.100048, -0.186301, -0.038424, -0.005769, -0.212204, 0.229266, 0.083639, -0.250795, 0.090823, -0.161402, -0.084758, -0.091168, -0.117629, -0.013851, 0.137951, -0.37812, -0.37812, 0.229776, -0.485013, 0.084262, -0.386855, 0.119046, -0.13892, -0.072005, -0.003421, 0.121488, 0.121488, 0.121488, 0.128449, 0.121954, 0.156302, 0.149612, 0.149612, 0.149612, 0.142793, 0.121108, 0.11547, 0.13041, 0.130847, 0.130847, 0.130847, 0.130847, 0.130847, 0.130847, 0.432053, 0.093648, 0.133288, 0.127116]"
COC1CCCC1NS(=O)(=O)c1c(N)cccc1F,"[-0.126616, -0.338544, 0.176295, -0.198773, -0.103858, -0.187285, 0.137286, -0.597554, 1.249989, -0.652982, -0.652982, -0.398228, 0.368224, -0.634216, -0.257739, -0.003044, -0.304585, 0.331309, -0.156048, 0.092961, 0.092961, 0.092961, 0.053028, 0.086014, 0.086014, 0.070284, 0.070284, 0.083041, 0.083041, 0.050861, 0.347804, 0.361924, 0.361924, 0.142121, 0.118582, 0.155539]"
Cc1ccnc(Br)c1Br,"[-0.384954, 0.193347, -0.194108, 0.123809, -0.39486, 0.219566, -0.120538, -0.040845, -0.06441, 0.137218, 0.137218, 0.137218, 0.144271, 0.107068]"
Cc1cccnc1NC(=O)C(C)(C)n1nc(-c2ccccc2)ccc1=O,"[-0.373274, 0.037214, -0.096556, -0.162531, 0.088108, -0.44052, 0.341783, -0.40768, 0.533242, -0.603972, 0.182011, -0.412807, -0.412807, 0.022007, -0.215455, 0.149437, 0.023413, -0.134412, -0.094484, -0.096742, -0.094484, -0.134412, -0.085965, -0.202026, 0.478024, -0.64699, 0.132513, 0.132513, 0.132513, 0.127258, 0.125974, 0.094276, 0.302013, 0.13888, 0.13888, 0.13888, 0.13888, 0.13888, 0.13888, 0.115377, 0.111429, 0.108393, 0.111429, 0.115377, 0.155555, 0.161977]"
Cc1c(N2CC[NH2+]CC2)c(C)c2oc(O)nc2c1C,"[-0.356381, 0.016918, 0.037738, -0.195239, -0.066672, -0.029389, -0.201025, -0.029389, -0.066672, 0.001205, -0.345, 0.095234, -0.255741, 0.661515, -0.519349, -0.633516, 0.088865, 0.035973, -0.349324, 0.117356, 0.117356, 0.117356, 0.087809, 0.087809, 0.107444, 0.107444, 0.380775, 0.380775, 0.107444, 0.107444, 0.087809, 0.087809, 0.11887, 0.11887, 0.11887, 0.50473, 0.118092, 0.118092, 0.118092]"
CCN(c1ncc(N)cc1Br)C(C)(C)C,"[-0.346752, 0.045795, -0.302289, 0.245701, -0.389139, -0.035636, 0.271356, -0.712133, -0.223055, 0.023361, -0.122832, 0.355267, -0.404709, -0.404709, -0.404709, 0.106091, 0.106091, 0.106091, 0.052397, 0.052397, 0.104907, 0.365306, 0.365306, 0.153576, 0.110258, 0.110258, 0.110258, 0.110258, 0.110258, 0.110258, 0.110258, 0.110258, 0.110258]"
O=C(OC)[C@H]1C(=O)N(c2ccccc2)C2=C(C(=O)CC2)C1,"[-0.596308, 0.638819, -0.246545, -0.130525, -0.25777, 0.570442, -0.566247, -0.186171, 0.168102, -0.171283, -0.077904, -0.094427, -0.081533, -0.169173, 0.222575, -0.169705, 0.476917, -0.633898, -0.254703, -0.192199, -0.114756, 0.116908, 0.116908, 0.116908, 0.182114, 0.139461, 0.115942, 0.114293, 0.115942, 0.139461, 0.128162, 0.128162, 0.119524, 0.119524, 0.106493, 0.106493]"
Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccccc21,"[-0.417368, 0.398078, -0.491899, 0.382453, -0.281464, -0.076119, 0.162854, -0.182301, -0.083299, -0.114328, -0.081429, -0.183884, 0.481546, -0.552425, -0.245499, 0.172587, -0.254931, 0.611033, -0.600399, -0.270365, 0.260255, -0.212272, -0.041224, -0.114331, -0.090698, -0.070647, 0.150763, 0.148402, 0.131633, 0.378708, 0.125589, 0.113183, 0.108149, 0.113456, 0.125277, 0.151877, 0.11792, 0.115215, 0.115904]"
COc1ccc(-c2csc(-c3c(C)noc3N)n2)cc1,"[-0.126683, -0.252551, 0.263878, -0.232574, -0.100904, 0.004885, 0.174687, -0.289493, 0.02063, 0.216377, -0.30939, 0.30578, -0.382566, -0.427695, -0.125773, 0.452334, -0.646262, -0.414853, -0.100904, -0.232574, 0.105883, 0.105883, 0.105883, 0.13095, 0.114863, 0.179372, 0.138965, 0.138965, 0.138965, 0.399056, 0.399056, 0.114863, 0.13095]"
Clc1ccc(C2(C)C3C(=O)NC(=O)C2C(=O)NC3=O)cc1,"[-0.149801, 0.154613, -0.152354, -0.119937, 0.024419, 0.166205, -0.390856, -0.335581, 0.617098, -0.563665, -0.472285, 0.617098, -0.563665, -0.335581, 0.617098, -0.563665, -0.472285, 0.617098, -0.563665, -0.119937, -0.152354, 0.136533, 0.138144, 0.134181, 0.134181, 0.134181, 0.183527, 0.411525, 0.183527, 0.411525, 0.138144, 0.136533]"
CCOC(=O)c1c(CC)nn2c(=O)cc(-c3cccnc3)[nH]c12,"[-0.361269, 0.115021, -0.26904, 0.632347, -0.623703, -0.349858, 0.2673, -0.137588, -0.311742, -0.40527, -0.001194, 0.555169, -0.632754, -0.398154, 0.278751, -0.026815, -0.065725, -0.133021, 0.112663, -0.404662, 0.083628, -0.300433, 0.314595, 0.118461, 0.118461, 0.118461, 0.070956, 0.070956, 0.106633, 0.106633, 0.103837, 0.103837, 0.103837, 0.187621, 0.151038, 0.138544, 0.103462, 0.107883, 0.351132]"
CCC(C)n1nc(Br)nc1Br,"[-0.314517, -0.141477, 0.157125, -0.393207, 0.100704, -0.39633, 0.332883, -0.033627, -0.530419, 0.268139, 0.007803, 0.106003, 0.106003, 0.106003, 0.081131, 0.081131, 0.087292, 0.12512, 0.12512, 0.12512]"
O=S(=O)(Nc1ccccn1)c1ccccc1-c1ccno1,"[-0.610857, 1.207053, -0.610857, -0.552306, 0.423779, -0.248514, -0.011081, -0.185135, 0.117164, -0.483795, -0.147899, -0.072834, -0.073419, -0.053581, -0.103739, 0.034311, 0.201423, -0.264109, 0.062149, -0.299871, -0.079212, 0.389324, 0.130543, 0.125757, 0.12599, 0.096055, 0.134388, 0.132276, 0.129408, 0.13695, 0.185587, 0.16505]"
S(Cc1noc([NH+]=C(N)N)n1)CCC(=NC#N)N,"[-0.133678, -0.232321, 0.399329, -0.332884, -0.105766, 0.574436, -0.459926, 0.713095, -0.686909, -0.687304, -0.577894, -0.124397, -0.236467, 0.555397, -0.549812, 0.531198, -0.74795, -0.622134, 0.155291, 0.157029, 0.425006, 0.438669, 0.391961, 0.430429, 0.433505, 0.112622, 0.102239, 0.134942, 0.137003, 0.40147, 0.403819]"
Cc1ccc(Cl)cc1-n1nc(CN)c(=O)cc1C,"[-0.372219, 0.094649, -0.118364, -0.148229, 0.159296, -0.137468, -0.225105, 0.076332, 0.089615, -0.262673, 0.093714, 0.022496, -0.74906, 0.395316, -0.650226, -0.338858, 0.274317, -0.415104, 0.123268, 0.132469, 0.126491, 0.129466, 0.139353, 0.165111, 0.064219, 0.087868, 0.295955, 0.32572, 0.163502, 0.15252, 0.151247, 0.154378]"
[NH3+]CCc1nc2ccc(F)cc2n1C1(c2ccccc2)CC1,"[-0.442889, 0.081615, -0.25348, 0.352233, -0.575006, 0.126403, -0.125457, -0.247588, 0.301229, -0.168505, -0.324095, 0.125678, -0.137993, 0.188312, 0.020865, -0.13595, -0.091486, -0.100716, -0.091486, -0.13595, -0.263047, -0.263047, 0.397688, 0.397688, 0.397688, 0.091885, 0.091885, 0.129321, 0.129321, 0.129716, 0.143731, 0.164296, 0.109997, 0.108243, 0.104646, 0.108243, 0.109997, 0.136502, 0.136502, 0.136502, 0.136502]"
CCC1(C)CN(C(C)C(=O)[O-])c2cc3c(cc2N1)CCCC3,"[-0.314624, -0.152713, 0.281553, -0.408158, -0.105871, -0.19124, 0.026316, -0.370453, 0.693647, -0.786136, -0.853765, 0.073638, -0.273077, 0.025401, 0.031082, -0.286319, 0.143831, -0.486565, -0.148295, -0.121921, -0.121921, -0.152509, 0.103111, 0.103111, 0.103111, 0.076454, 0.076454, 0.115913, 0.115913, 0.115913, 0.078756, 0.078756, 0.069018, 0.114701, 0.114701, 0.114701, 0.11977, 0.126568, 0.295971, 0.075834, 0.075834, 0.067961, 0.067961, 0.067961, 0.067961, 0.075834, 0.075834]"
[NH3+]CC(Nc1ccccc1F)c1ccccc1Cl,"[-0.434873, -0.011, 0.083512, -0.417178, 0.117717, -0.191793, -0.108577, -0.115337, -0.224907, 0.182499, -0.14389, -0.037501, -0.126472, -0.097865, -0.074432, -0.162375, 0.111298, -0.108346, 0.396158, 0.396158, 0.396158, 0.105319, 0.105319, 0.093414, 0.284596, 0.13002, 0.109206, 0.110256, 0.1434, 0.123077, 0.113494, 0.119488, 0.13346]"
Cl/C(N1CCCCC1)=C(Cl)/C([N+]([O-])=O)=C1\OCCN1,"[-0.115307, 0.159709, -0.164563, -0.019096, -0.145917, -0.119967, -0.145917, -0.019096, -0.040689, -0.142911, -0.193027, 0.621983, -0.54289, -0.55261, 0.41193, -0.233786, 0.043608, -0.000461, -0.345433, 0.07271, 0.07271, 0.075646, 0.075646, 0.072304, 0.072304, 0.075646, 0.075646, 0.07271, 0.07271, 0.108022, 0.108022, 0.101938, 0.101938, 0.38649]"
Cc1ccc(-c2cc3c4c(C)n(C)c(C)c4c(C)nn3c2)o1,"[-0.411071, 0.272165, -0.290871, -0.261342, 0.187111, -0.051251, -0.32398, 0.098369, -0.131035, 0.125251, -0.382687, 0.007246, -0.226147, 0.165549, -0.391476, -0.191634, 0.301963, -0.404975, -0.423147, 0.170253, -0.18264, -0.217668, 0.131744, 0.141512, 0.132472, 0.155453, 0.156071, 0.14321, 0.143016, 0.120953, 0.124975, 0.131636, 0.116838, 0.128299, 0.128479, 0.131604, 0.135095, 0.137405, 0.128495, 0.138254, 0.136507]"
Cl[C@H]1[C@H](n2c3ncnc(N)c3nc2)O[C@@H](CO)C1,"[-0.206942, 0.064397, 0.261848, -0.139024, 0.287577, -0.534861, 0.283694, -0.583631, 0.451846, -0.630054, -0.039767, -0.475757, 0.156763, -0.349759, 0.1889, 0.059617, -0.626326, -0.234856, 0.1285, 0.07639, 0.087281, 0.385101, 0.385101, 0.144998, 0.050149, 0.065023, 0.065023, 0.448494, 0.115137, 0.115137]"
Cc1cccc2c1C1c3c(C)cccc3C(O)CC1CC2O,"[-0.368573, 0.112663, -0.170592, -0.108464, -0.155796, -0.015279, -0.017347, -0.057545, -0.017347, 0.112663, -0.368573, -0.170592, -0.108464, -0.155796, -0.015279, 0.235423, -0.642038, -0.240647, 0.031947, -0.240647, 0.235423, -0.642038, 0.11501, 0.11501, 0.11501, 0.106285, 0.106052, 0.101333, 0.076751, 0.11501, 0.11501, 0.11501, 0.106285, 0.106052, 0.101333, 0.036797, 0.433231, 0.094284, 0.094284, 0.055557, 0.094284, 0.094284, 0.036797, 0.433231]"
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34,"[-0.123509, -0.173607, 0.085942, 0.237595, -0.488075, -0.225964, -0.09436, 0.603889, -0.618377, -0.249657, 0.135862, 0.08559, -0.174058, -0.124009, 0.238225, -0.487158, -0.226579, -0.093964, 0.603886, -0.61837, -0.249818, 0.135242, -0.039564, -0.039389, 0.108188, 0.104233, 0.107081, 0.463994, 0.166562, 0.104318, 0.107689, 0.108068, 0.463109, 0.166986]"
CC1(c2ccc(Br)s2)CC(=O)CC[NH2+]1,"[-0.43361, 0.317199, -0.067636, -0.13662, -0.15742, 0.006595, -0.049297, 0.050976, -0.368849, 0.580754, -0.565769, -0.30567, 0.033273, -0.283455, 0.14827, 0.14827, 0.14827, 0.157758, 0.156189, 0.170409, 0.170409, 0.149561, 0.149561, 0.128157, 0.128157, 0.362262, 0.362262]"
CC(=O)OCc1cc2c(=O)n(C)c(=O)n(C)c2n1C1CCO1,"[-0.51826, 0.724881, -0.634486, -0.290153, 0.00343, 0.083907, -0.228455, -0.242683, 0.530155, -0.646342, -0.175899, -0.204328, 0.595332, -0.657489, -0.117922, -0.217212, 0.249025, -0.110501, 0.297401, -0.278384, 0.069396, -0.368105, 0.170849, 0.170849, 0.170849, 0.111524, 0.111524, 0.164048, 0.123638, 0.123638, 0.123638, 0.124451, 0.124451, 0.124451, 0.074242, 0.125451, 0.125451, 0.083817, 0.083817]"
CNC(=O)C(C)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1,"[-0.158296, -0.348016, 0.576398, -0.680548, -0.234167, -0.330202, 1.110261, -0.653003, -0.653003, -0.108195, -0.057432, -0.122891, 0.111572, -0.095169, -0.074101, 0.705745, -0.797196, -0.802427, -0.082549, 0.105989, 0.105989, 0.105989, 0.356319, 0.187132, 0.132997, 0.132997, 0.132997, 0.141738, 0.151953, 0.139116]"
C=CCS(=O)(=O)N1CCC(C(=O)[O-])(n2ccnc2)CC1,"[-0.309338, -0.013336, -0.334269, 1.198975, -0.658309, -0.658309, -0.3157, -0.004639, -0.207421, 0.09495, 0.656883, -0.785683, -0.789895, -0.016438, -0.122665, -0.045594, -0.555017, 0.122916, -0.207421, -0.004639, 0.146562, 0.146562, 0.1072, 0.181893, 0.181893, 0.082018, 0.082018, 0.113095, 0.113095, 0.157293, 0.126696, 0.126398, 0.113095, 0.113095, 0.082018, 0.082018]"
Cn1c(Cc2nnc3n2-c2ccccc2SC3)nc2ccccc12,"[-0.218085, -0.029485, 0.34031, -0.309774, 0.321767, -0.37973, -0.390374, 0.31362, -0.123443, 0.138731, -0.159203, -0.084662, -0.086855, -0.124987, -0.015935, -0.051355, -0.237817, -0.615549, 0.155033, -0.167142, -0.117651, -0.104608, -0.179827, 0.079174, 0.128805, 0.128805, 0.128805, 0.168867, 0.168867, 0.147585, 0.119048, 0.120498, 0.130834, 0.168532, 0.168532, 0.1248, 0.108788, 0.110047, 0.125035]"
N#Cc1cccnc1-n1c(N2CCCC(O)C2)nc2ccccc12,"[-0.471281, 0.32744, -0.063611, -0.026203, -0.130738, 0.147099, -0.403033, 0.318503, -0.20687, 0.419526, -0.209106, -0.027488, -0.131159, -0.203254, 0.253228, -0.659074, -0.075201, -0.587116, 0.167158, -0.172412, -0.112912, -0.105253, -0.180728, 0.103533, 0.159186, 0.14598, 0.115349, 0.078056, 0.078056, 0.088257, 0.088257, 0.088325, 0.088325, 0.03615, 0.44189, 0.076804, 0.076804, 0.125762, 0.105864, 0.109844, 0.126043]"
CC(C)c1ncc(OCC2CCOC2)c(CO)n1,"[-0.349124, 0.034801, -0.349124, 0.387084, -0.415365, 0.030764, 0.124533, -0.226563, 0.013099, -0.022421, -0.190837, 0.084817, -0.371583, 0.043827, 0.172581, 0.070624, -0.596516, -0.491437, 0.107395, 0.107395, 0.107395, 0.065006, 0.107395, 0.107395, 0.107395, 0.128377, 0.088824, 0.088824, 0.080405, 0.092855, 0.092855, 0.056306, 0.056306, 0.065158, 0.065158, 0.087672, 0.087672, 0.351052]"
s1nnc(C=[N+]([O-])C(C)(C)C)c1C(=O)OCC,"[0.271834, -0.1884, -0.131129, 0.166448, -0.115411, 0.328365, -0.603782, 0.311726, -0.408082, -0.419478, -0.405302, -0.192972, 0.62504, -0.553799, -0.278433, 0.123047, -0.36226, 0.168119, 0.140834, 0.129025, 0.106489, 0.127039, 0.144654, 0.118918, 0.125224, 0.137173, 0.117731, 0.078227, 0.079114, 0.122768, 0.117543, 0.119729]"
O=C(Nc1ccc(Cl)cc1)n1c(O)cc(=O)n1-c1ccccc1,"[-0.605525, 0.654046, -0.435061, 0.241165, -0.171071, -0.149099, 0.139353, -0.155331, -0.149099, -0.171071, -0.195722, 0.477783, -0.465019, -0.517564, 0.548108, -0.633337, -0.158451, 0.163965, -0.182783, -0.074571, -0.11954, -0.074571, -0.182783, 0.346515, 0.140628, 0.138831, 0.138831, 0.140628, 0.500808, 0.224202, 0.127054, 0.110916, 0.109799, 0.110916, 0.127054]"
O1C(C(c2ccccc2)c2ccccc2)OCC([NH+](C)C)C1,"[-0.340795, 0.312726, -0.137276, 0.08091, -0.162213, -0.097886, -0.112647, -0.091722, -0.155031, 0.085484, -0.154716, -0.094475, -0.113032, -0.093802, -0.159159, -0.333655, 0.000821, 0.027084, 0.061758, -0.252324, -0.252554, 0.002092, 0.043368, 0.097898, 0.115436, 0.109701, 0.10869, 0.107852, 0.111669, 0.114587, 0.106906, 0.106087, 0.106066, 0.116007, 0.092492, 0.10167, 0.118757, 0.335747, 0.142803, 0.156345, 0.147865, 0.142252, 0.14842, 0.157062, 0.102478, 0.09025]"
COc1ccc(Br)cc1C(C#N)[NH+](C)C,"[-0.133367, -0.195927, 0.228239, -0.209145, -0.101935, 0.097104, -0.139517, -0.175831, -0.063646, 0.032958, 0.299614, -0.433379, 0.066086, -0.263294, -0.263294, 0.112085, 0.112085, 0.112085, 0.15034, 0.139344, 0.151261, 0.173985, 0.340589, 0.160594, 0.160594, 0.160594, 0.160594, 0.160594, 0.160594]"
S1[C@H](C(C)(C)C)c2c(=O)[nH]n(C3CCCCC3)c2NC(=O)C1,"[-0.123257, -0.00509, 0.25401, -0.390015, -0.390015, -0.390015, -0.256729, 0.510666, -0.663534, -0.356678, -0.089363, 0.098806, -0.17737, -0.116564, -0.131456, -0.116564, -0.17737, 0.258362, -0.399432, 0.643854, -0.647481, -0.318017, 0.102777, 0.108492, 0.108492, 0.108492, 0.108492, 0.108492, 0.108492, 0.108492, 0.108492, 0.108492, 0.353302, 0.0812, 0.085017, 0.085017, 0.071675, 0.071675, 0.070233, 0.070233, 0.071675, 0.071675, 0.085017, 0.085017, 0.347314, 0.1775, 0.1775]"
Cc1ccn2c(NC(=O)c3sccc3C#N)nnc2c1,"[-0.380852, 0.211036, -0.203366, 0.021785, -0.069131, 0.416502, -0.41948, 0.576514, -0.572124, -0.177964, 0.205772, -0.148646, -0.128082, 0.040608, 0.339386, -0.506467, -0.392996, -0.435052, 0.311698, -0.263467, 0.131265, 0.131265, 0.131265, 0.14867, 0.159279, 0.341425, 0.198654, 0.170425, 0.162079]"
Cn1ncc2c1NC(=O)CC2c1ccc(-c2ccccc2Cl)o1,"[-0.247544, 0.157012, -0.473073, -0.034831, -0.143112, 0.208987, -0.411476, 0.64333, -0.679282, -0.303192, -0.001939, 0.211223, -0.249824, -0.227957, 0.16951, -0.033136, -0.111936, -0.105697, -0.076896, -0.163697, 0.116889, -0.130736, -0.219228, 0.133183, 0.133183, 0.133183, 0.138439, 0.383099, 0.141355, 0.141355, 0.099391, 0.156338, 0.15584, 0.121666, 0.115159, 0.117339, 0.137078]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCOCC1,"[-0.640553, 0.464777, 0.006978, -0.162199, -0.128647, -0.024305, -0.143964, 0.510297, -0.665837, -0.131586, -0.142023, -0.01133, -0.228703, 0.021595, -0.145504, 0.116264, 0.052771, -0.143272, -0.063142, 0.048396, -0.35831, 0.054022, -0.076656, 0.095895, 0.100618, 0.100618, 0.090163, 0.090163, 0.076615, 0.076615, 0.160992, 0.165327, 0.140829, 0.09768, 0.09768, 0.075595, 0.075595, 0.075595, 0.075595, 0.09768, 0.09768]"
Cc1sc(=O)n(CC(=O)Nc2nnc3ccccn23)c1C,"[-0.340645, -0.015877, -0.067531, 0.454531, -0.603198, -0.132549, -0.167486, 0.611458, -0.601524, -0.434764, 0.393645, -0.347075, -0.436969, 0.293408, -0.18367, -0.052343, -0.151064, 0.005081, -0.059971, 0.142069, -0.383241, 0.128785, 0.128785, 0.128785, 0.140231, 0.140231, 0.38472, 0.158206, 0.133971, 0.144809, 0.166288, 0.140968, 0.140968, 0.140968]"
C[NH2+]CC(O)c1nc2cc(Br)ccc2o1,"[-0.197492, -0.124725, -0.05718, 0.137804, -0.581423, 0.358281, -0.483809, 0.152792, -0.198489, 0.10598, -0.137629, -0.133944, -0.162853, 0.176913, -0.210701, 0.127909, 0.127909, 0.127909, 0.365125, 0.365125, 0.116214, 0.116214, 0.110115, 0.445441, 0.158732, 0.138082, 0.1577]"
COc1ccc(Oc2nc3ccccc3n(C)c2=O)cc1,"[-0.131408, -0.249577, 0.251945, -0.203787, -0.176053, 0.218083, -0.247009, 0.313267, -0.425979, 0.15115, -0.151005, -0.100108, -0.07657, -0.185709, 0.098146, -0.027578, -0.229173, 0.402342, -0.625736, -0.176053, -0.203787, 0.107193, 0.107193, 0.107193, 0.132754, 0.147352, 0.127706, 0.113687, 0.118632, 0.132294, 0.133496, 0.133496, 0.133496, 0.147352, 0.132754]"
s1nc(SCC(=O)OC)c(C#N)c1SCC(=O)OC=C,"[0.263027, -0.407316, 0.191873, 0.001902, -0.317324, 0.67101, -0.598191, -0.248134, -0.130644, -0.106101, 0.32725, -0.484754, -0.038235, 0.075194, -0.351162, 0.673275, -0.560004, -0.245854, 0.134327, -0.404974, 0.17603, 0.17603, 0.11669, 0.11669, 0.11669, 0.204655, 0.204655, 0.110863, 0.166267, 0.166267]"
CC(Sc1nncn1C)C(=O)N1CCCCCC1c1cccn1C,"[-0.348054, -0.049225, -0.067925, 0.203936, -0.370865, -0.387537, 0.080784, 0.0425, -0.231463, 0.495693, -0.632701, -0.170747, -0.023534, -0.154015, -0.125447, -0.120741, -0.173353, 0.094338, 0.070611, -0.262744, -0.247091, -0.140655, 0.039041, -0.226964, 0.123407, 0.128112, 0.12415, 0.118393, 0.180729, 0.149576, 0.128968, 0.126696, 0.082856, 0.102944, 0.084083, 0.081368, 0.070652, 0.068518, 0.072631, 0.06424, 0.089626, 0.091537, 0.061428, 0.129529, 0.132778, 0.128614, 0.116083, 0.113067, 0.136173]"
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]"
S1C(c2ccccc2)=NN[C@@]12c1c(cccc1)N(C)C2=O,"[-0.086666, 0.143117, 0.031449, -0.126351, -0.090155, -0.091047, -0.090155, -0.126351, -0.298807, -0.274057, 0.102256, -0.081433, 0.141946, -0.191332, -0.069939, -0.126833, -0.092467, -0.083616, -0.206276, 0.452402, -0.608926, 0.119312, 0.114361, 0.111618, 0.114361, 0.119312, 0.339431, 0.129808, 0.115136, 0.1127, 0.125176, 0.124009, 0.124009, 0.124009]"
O=c1[nH]c(-c2c(O)[nH]c3ccccc3c2=O)nc2ccccc12,"[-0.672037, 0.582429, -0.402473, 0.465656, -0.393992, 0.51051, -0.49594, -0.387274, 0.229395, -0.201438, -0.062752, -0.113601, -0.080974, -0.127537, 0.431204, -0.666505, -0.55247, 0.253888, -0.170231, -0.054867, -0.101371, -0.075444, -0.147082, 0.376475, 0.485795, 0.402983, 0.147691, 0.117654, 0.112871, 0.109828, 0.126413, 0.120721, 0.120694, 0.111784]"
Cn1c(Cl)ccc1-c1ccc(Br)n1C,"[-0.216129, 0.001623, 0.140809, -0.108655, -0.279908, -0.237935, 0.052128, 0.056234, -0.235135, -0.261835, 0.09366, -0.100739, 0.014344, -0.216029, 0.118644, 0.118644, 0.118644, 0.151949, 0.142053, 0.142215, 0.150262, 0.118385, 0.118385, 0.118385]"
CCn1c(C=Cc2ccccc2)nnc1SCC(N)=O,"[-0.345653, 0.014378, -0.053296, 0.287614, -0.206935, -0.075963, 0.083395, -0.136689, -0.098413, -0.095751, -0.098413, -0.136689, -0.388181, -0.296405, 0.181385, -0.028641, -0.300182, 0.670658, -0.667202, -0.725235, 0.117153, 0.117153, 0.117153, 0.102383, 0.102383, 0.142589, 0.109532, 0.114526, 0.109839, 0.1088, 0.109839, 0.114526, 0.171278, 0.171278, 0.353896, 0.353896]"
COc1cccc(C(CCC(=O)[O-])C(C)(C)C(=O)[O-])c1,"[-0.122504, -0.259441, 0.264533, -0.262797, -0.066092, -0.182024, 0.125174, -0.053563, -0.117153, -0.289266, 0.754857, -0.829135, -0.879277, 0.07321, -0.365852, -0.365852, 0.684173, -0.830657, -0.82704, -0.283249, 0.102957, 0.102957, 0.102957, 0.125696, 0.105562, 0.104004, 0.057817, 0.071425, 0.071425, 0.10521, 0.10521, 0.108098, 0.108098, 0.108098, 0.108098, 0.108098, 0.108098, 0.128145]"
COC(=O)C(C)c1c(C)nn(Cc2cn3ccccc3c2C#N)c1C,"[-0.135728, -0.227986, 0.614082, -0.629284, -0.058171, -0.348737, -0.166866, 0.21789, -0.382124, -0.506059, 0.115188, -0.071915, 0.028891, -0.159783, 0.071099, -0.00456, -0.158516, -0.065511, -0.169663, 0.145574, -0.192127, 0.364621, -0.600236, 0.15185, -0.392071, 0.1156, 0.1156, 0.1156, 0.108937, 0.115626, 0.115626, 0.115626, 0.132085, 0.132085, 0.132085, 0.118852, 0.118852, 0.151698, 0.156157, 0.137489, 0.125348, 0.142941, 0.136645, 0.136645, 0.136645]"
Cc1nn(-c2c(F)cccc2F)c(C(F)(F)F)c1C(N)=[NH2+],"[-0.403508, 0.271441, -0.348599, 0.198988, -0.107164, 0.25701, -0.130648, -0.236479, -0.013081, -0.24305, 0.270346, -0.140875, -0.101192, 0.757166, -0.234845, -0.244495, -0.235916, -0.202606, 0.577344, -0.616054, -0.620074, 0.147689, 0.147689, 0.147689, 0.164221, 0.133482, 0.164221, 0.415073, 0.415073, 0.405576, 0.405576]"
Cc1cc(C)nc(-n2nc(C)cc2OC(=O)C2CC2)n1,"[-0.41254, 0.398035, -0.335007, 0.398035, -0.41254, -0.519198, 0.492741, 0.002685, -0.467389, 0.318415, -0.389206, -0.40619, 0.351923, -0.28183, 0.638151, -0.53205, -0.16888, -0.197944, -0.197944, -0.519198, 0.13999, 0.13999, 0.13999, 0.158617, 0.13999, 0.13999, 0.13999, 0.138785, 0.138785, 0.138785, 0.179406, 0.132482, 0.128284, 0.128284, 0.128284, 0.128284]"
CCCn1nc(N)c(I)c1C1CC1,"[-0.319097, -0.099474, -0.056663, 0.126382, -0.550446, 0.365944, -0.719729, -0.257178, -0.032657, 0.109252, -0.053766, -0.215348, -0.215348, 0.102695, 0.102695, 0.102695, 0.077318, 0.077318, 0.094379, 0.094379, 0.357332, 0.357332, 0.100823, 0.112791, 0.112791, 0.112791, 0.112791]"
P([O-])([O-])(=O)COCCCn1c2nc(N)[nH]c(=O)c2nc1,"[1.29477, -0.898083, -0.891637, -0.886693, -0.227992, -0.281674, 0.07466, -0.191418, -0.014672, -0.045706, 0.251715, -0.534847, 0.5723, -0.696483, -0.461855, 0.511646, -0.572365, -0.10867, -0.373561, 0.092627, 0.052582, 0.016007, 0.067801, 0.05207, 0.068516, 0.055409, 0.074037, 0.085275, 0.232446, 0.314783, 0.278128, 0.090883]"
CC(=O)NC1(C(=O)NCc2cccnc2)CCCc2ccccc21,"[-0.483501, 0.674598, -0.737427, -0.456454, 0.13652, 0.518468, -0.66376, -0.369984, -0.022659, 0.03759, -0.077552, -0.139917, 0.101798, -0.424242, 0.054436, -0.194858, -0.115315, -0.175616, 0.074109, -0.146603, -0.090406, -0.097471, -0.126709, -0.042187, 0.15584, 0.15584, 0.15584, 0.326072, 0.346356, 0.075057, 0.075057, 0.136031, 0.130921, 0.094167, 0.104884, 0.10241, 0.10241, 0.081725, 0.081725, 0.095113, 0.095113, 0.114856, 0.10943, 0.110848, 0.117448]"
NC(=[NH2+])c1ccccc1Cn1cnc2cccc(F)c12,"[-0.631065, 0.555831, -0.60896, -0.097275, -0.110343, -0.093663, -0.074065, -0.138015, 0.065919, -0.092601, 0.002953, 0.149603, -0.56093, 0.181665, -0.191302, -0.070836, -0.252186, 0.226498, -0.144696, -0.043057, 0.416256, 0.423778, 0.412417, 0.395556, 0.129235, 0.118459, 0.118054, 0.116932, 0.139999, 0.100748, 0.160054, 0.128858, 0.11488, 0.151302]"
O=C(c1occc1COc1ccccc1)N1CCOC2CCCCC12,"[-0.647008, 0.480949, 0.004443, -0.12961, 0.055649, -0.24923, 0.020122, 0.047955, -0.258294, 0.263723, -0.239334, -0.071007, -0.148788, -0.071007, -0.239334, -0.174383, -0.061192, 0.044119, -0.364855, 0.153567, -0.191985, -0.120577, -0.117372, -0.189747, 0.047846, 0.152806, 0.165536, 0.084916, 0.084916, 0.130143, 0.108665, 0.105398, 0.108665, 0.130143, 0.089896, 0.089896, 0.079705, 0.079705, 0.046517, 0.08947, 0.08947, 0.07461, 0.07461, 0.075281, 0.075281, 0.079914, 0.079914, 0.059891]"
COCCOc1nc(C2CCCO2)nc(N)c1N,"[-0.133583, -0.304512, 0.034668, 0.038702, -0.243247, 0.360419, -0.585535, 0.360538, 0.134687, -0.17451, -0.15155, 0.075529, -0.375556, -0.553432, 0.400885, -0.664549, -0.036084, -0.691388, 0.094528, 0.094528, 0.094528, 0.068015, 0.068015, 0.075335, 0.075335, 0.061013, 0.092627, 0.092627, 0.086215, 0.086215, 0.051003, 0.051003, 0.371426, 0.371426, 0.33734, 0.33734]"
CC(C)(C)OC(=O)Nc1cccc2c1C(C#N)CCC2,"[-0.43118, 0.455309, -0.43118, -0.43118, -0.35843, 0.774571, -0.693509, -0.483529, 0.190779, -0.188486, -0.07915, -0.174413, 0.082535, -0.077925, -0.039949, 0.345616, -0.537913, -0.141589, -0.127392, -0.163302, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.126869, 0.344285, 0.1237, 0.111896, 0.113152, 0.14291, 0.096329, 0.096329, 0.079978, 0.079978, 0.089968, 0.089968]"
N#CC(C(=O)c1coc(Br)c1)c1nc2ccccc2o1,"[-0.473452, 0.353139, -0.23935, 0.476162, -0.464173, -0.12207, 0.085866, -0.124247, 0.19291, -0.041474, -0.243977, 0.418058, -0.501179, 0.137816, -0.147852, -0.105685, -0.079845, -0.188457, 0.178935, -0.212215, 0.230039, 0.171492, 0.189874, 0.134979, 0.113422, 0.113842, 0.147441]"
Nc1ncn2nc(-c3ccccc3Br)ccc12,"[-0.731045, 0.341159, -0.5861, 0.056139, 0.176116, -0.359699, 0.223549, -0.020929, -0.113511, -0.09293, -0.072791, -0.138635, 0.076325, -0.118793, -0.232132, -0.042754, -0.056123, 0.376296, 0.376296, 0.149605, 0.127918, 0.117485, 0.121265, 0.132648, 0.137478, 0.153164]"
CCC(C)[NH2+]C(C)(C(=O)[O-])c1ccc(OC)c(F)c1,"[-0.318675, -0.145284, 0.199247, -0.39096, -0.296252, 0.129231, -0.405825, 0.653764, -0.761911, -0.777036, 0.013656, -0.127245, -0.180147, 0.146742, -0.209758, -0.135522, 0.181277, -0.141573, -0.240546, 0.105683, 0.105683, 0.105683, 0.091093, 0.091093, 0.062452, 0.128115, 0.128115, 0.128115, 0.347424, 0.347424, 0.141939, 0.141939, 0.141939, 0.120579, 0.141255, 0.106202, 0.106202, 0.106202, 0.159682]"
CC(C(=O)NC1CC1)n1ccc(-c2ccc(F)cc2)c1,"[-0.372986, 0.03174, 0.538465, -0.660347, -0.413744, 0.152885, -0.263303, -0.263303, 0.023464, -0.097257, -0.289256, -0.038591, 0.058294, -0.110947, -0.239345, 0.289405, -0.178118, -0.239345, -0.110947, -0.153608, 0.127611, 0.127611, 0.127611, 0.123372, 0.346567, 0.07547, 0.122614, 0.122614, 0.122614, 0.122614, 0.124564, 0.137193, 0.114882, 0.145562, 0.145562, 0.114882, 0.135504]"
Clc1c(Cc2c(O)n(CC#C)ccc2=O)c(F)ccc1,"[-0.114912, 0.117667, -0.065751, -0.127828, -0.209868, 0.368465, -0.507272, -0.067853, -0.028455, -0.011574, -0.363256, 0.041435, -0.316278, 0.425235, -0.685275, 0.257527, -0.158289, -0.242208, -0.049726, -0.194321, 0.102056, 0.104904, 0.446171, 0.159246, 0.142855, 0.280414, 0.147652, 0.144118, 0.14782, 0.122004, 0.135295]"
[NH3+]CC(c1ccco1)S(=O)(=O)c1cccs1,"[-0.428259, 0.046581, -0.236928, 0.162695, -0.217887, -0.198278, 0.031237, -0.166454, 1.100622, -0.628516, -0.644852, -0.240285, -0.065493, -0.110964, -0.13568, 0.161566, 0.380633, 0.400743, 0.407694, 0.126201, 0.106345, 0.191973, 0.162073, 0.154563, 0.139637, 0.162889, 0.149321, 0.188825]"
Cc1ccc(F)c(Cn2ccnc2C(C)(C)C[NH+]2CCOCC2)c1F,"[-0.360328, 0.028234, -0.100378, -0.251247, 0.262973, -0.140364, -0.167139, -0.039839, -0.018581, -0.123427, -0.047045, -0.524673, 0.240217, 0.159537, -0.406699, -0.406699, -0.117781, 0.010684, -0.091789, 0.04257, -0.352304, 0.04257, -0.091789, 0.206544, -0.137718, 0.123158, 0.123158, 0.123158, 0.123064, 0.151071, 0.113492, 0.113492, 0.142935, 0.123798, 0.132178, 0.132178, 0.132178, 0.132178, 0.132178, 0.132178, 0.110786, 0.110786, 0.315247, 0.1434, 0.1434, 0.085914, 0.085914, 0.085914, 0.085914, 0.1434, 0.1434]"
C[N+](C)=c1ccc2cc3c4c(c2o1)CCCN4CCC3,"[-0.232638, -0.005293, -0.232638, 0.391231, -0.306023, 0.003388, -0.05523, -0.166458, 0.012623, 0.125049, -0.113188, 0.190888, -0.174147, -0.136148, -0.148183, -0.029954, -0.059268, -0.029954, -0.149478, -0.155213, 0.129866, 0.129866, 0.129866, 0.129866, 0.129866, 0.129866, 0.168251, 0.149218, 0.128566, 0.090894, 0.090894, 0.091512, 0.091512, 0.079168, 0.079168, 0.079168, 0.079168, 0.089909, 0.089909, 0.092052, 0.092052]"
O=C(NO)[C@@H](C(=O)NCc1ccccc1)CC(C)C,"[-0.599727, 0.550672, -0.252316, -0.463963, -0.240008, 0.579447, -0.685113, -0.395282, -0.016706, 0.073455, -0.147342, -0.093757, -0.106806, -0.093757, -0.147342, -0.160329, 0.123073, -0.366412, -0.366412, 0.322084, 0.43928, 0.141923, 0.343157, 0.075909, 0.075909, 0.116113, 0.106995, 0.109035, 0.106995, 0.116113, 0.086953, 0.086953, 0.049061, 0.105358, 0.105358, 0.105358, 0.105358, 0.105358, 0.105358]"
CCOC(=O)CC(c1cccs1)c1oc(CO)cc(=O)c1O,"[-0.367358, 0.126583, -0.274024, 0.662514, -0.638296, -0.325583, -0.028442, -0.014819, -0.165313, -0.115748, -0.194021, 0.051645, 0.133348, -0.157386, 0.274498, 0.040344, -0.593003, -0.374121, 0.409446, -0.628108, 0.064581, -0.475461, 0.120538, 0.123459, 0.118131, 0.071287, 0.068441, 0.16268, 0.127507, 0.114645, 0.128593, 0.128953, 0.163613, 0.095818, 0.103343, 0.441253, 0.180263, 0.440202]"
Cc1cc2c(=O)n(C(C)(C)C(=O)[O-])cnc2s1,"[-0.368562, 0.119915, -0.204937, -0.149617, 0.511877, -0.604899, -0.159559, 0.193245, -0.391006, -0.399632, 0.644298, -0.778714, -0.799014, 0.23606, -0.46785, 0.180613, 0.010965, 0.136019, 0.136019, 0.136019, 0.143051, 0.126076, 0.126076, 0.126076, 0.126076, 0.126076, 0.126076, 0.119255]"
CCCN1C(=O)c2cc(O)n(Cc3ccccc3)c(=O)c2C1C,"[-0.325791, -0.103272, -0.019764, -0.168886, 0.49144, -0.662366, 0.020949, -0.364651, 0.450431, -0.489165, -0.144839, -0.056386, 0.072587, -0.146757, -0.096706, -0.105482, -0.096212, -0.143008, 0.484327, -0.659998, -0.196873, 0.155923, -0.380488, 0.103544, 0.103544, 0.103544, 0.07495, 0.07495, 0.087279, 0.087279, 0.169087, 0.482268, 0.105538, 0.105538, 0.109193, 0.106359, 0.106061, 0.106359, 0.109193, 0.079162, 0.12371, 0.12371, 0.12371]"
[NH+]12C3[NH2+]C(C45C1C(CC(C1[NH+](C4)CCCC1)C5)CCC2)CCC3,"[-0.090917, 0.221056, -0.271377, 0.106884, 0.048165, 0.032864, -0.023025, -0.192232, -0.015262, 0.086783, -0.03291, -0.119878, -0.029323, -0.151501, -0.121436, -0.190065, -0.251857, -0.150441, -0.14057, -0.044637, -0.19652, -0.114457, -0.219267, 0.343191, 0.158318, 0.399563, 0.37336, 0.123503, 0.121535, 0.09003, 0.08809, 0.093959, 0.088263, 0.093397, 0.330422, 0.152843, 0.127322, 0.118303, 0.116136, 0.088672, 0.096917, 0.075435, 0.076685, 0.09868, 0.110212, 0.116125, 0.126924, 0.084222, 0.08361, 0.091877, 0.09887, 0.126601, 0.132794, 0.110679, 0.100561, 0.09618, 0.084712, 0.111583, 0.130348]"
CC[NH2+]Cc1c(C)nn(C)c1N(C)c1ccccc1,"[-0.362868, 0.05878, -0.202454, 0.001053, -0.200503, 0.229634, -0.384834, -0.480427, 0.164083, -0.2417, 0.135264, -0.15523, -0.220203, 0.183702, -0.208676, -0.074813, -0.143659, -0.074813, -0.208676, 0.123437, 0.123437, 0.123437, 0.0845, 0.0845, 0.353683, 0.353683, 0.121121, 0.121121, 0.134401, 0.134401, 0.134401, 0.128245, 0.128245, 0.128245, 0.116421, 0.116421, 0.116421, 0.118678, 0.108505, 0.105852, 0.108505, 0.118678]"
Cn1c(Cl)c[nH+]c1CNc1c(F)cc(F)cc1Br,"[-0.242566, 0.017756, 0.112857, -0.026822, -0.090279, -0.216307, 0.302727, -0.099247, -0.359275, 0.058413, 0.236992, -0.135702, -0.360682, 0.317356, -0.159098, -0.290932, 0.049853, -0.084201, 0.150426, 0.150426, 0.150426, 0.202437, 0.385673, 0.139638, 0.139638, 0.287601, 0.194056, 0.168836]"
Cc1csc2sc(C(=O)N3CCOCC3)c(C)c12,"[-0.358167, 0.137203, -0.276891, 0.080657, -0.093268, 0.078926, -0.209312, 0.521729, -0.674719, -0.139572, -0.069547, 0.051316, -0.356677, 0.051316, -0.069547, 0.122636, -0.355581, -0.074298, 0.122513, 0.122513, 0.122513, 0.176178, 0.099821, 0.099821, 0.076633, 0.076633, 0.076633, 0.076633, 0.099821, 0.099821, 0.128088, 0.128088, 0.128088]"
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,"[-0.215079, -0.211374, -0.215079, 1.204157, -0.582535, -0.582535, -0.347155, 0.069836, 0.379424, -0.133532, -0.132017, -0.132017, 0.168599, -0.157317, -0.081489, -0.091988, -0.081489, -0.157317, 0.118763, 0.118763, 0.118763, 0.118763, 0.118763, 0.118763, 0.124724, 0.112744, 0.111394, 0.112744, 0.124724]"
COC(=O)C1C[NH+](C)CCC1(C)OC(=O)Oc1ccccc1,"[-0.136164, -0.22619, 0.638073, -0.601681, -0.237116, -0.064442, 0.036411, -0.243372, -0.023302, -0.259724, 0.359507, -0.457334, -0.3655, 0.804723, -0.598918, -0.329224, 0.263055, -0.208153, -0.072027, -0.114698, -0.072027, -0.208153, 0.117913, 0.117913, 0.117913, 0.150932, 0.133404, 0.133404, 0.344303, 0.145764, 0.145764, 0.145764, 0.123093, 0.123093, 0.129788, 0.129788, 0.144123, 0.144123, 0.144123, 0.143818, 0.114306, 0.108806, 0.114306, 0.143818]"
O(c1c(OC)cc2c(c1)[C@@]13[N@H+](CC=C1C=C[C@H](OC)C3)C[C@H]2O)C,"[-0.219913, 0.167545, 0.149588, -0.193838, -0.135362, -0.251444, -0.025211, -0.021096, -0.245469, 0.179987, -0.051973, -0.028544, -0.169719, 0.023745, -0.12184, -0.151959, 0.20939, -0.3178, -0.133778, -0.276593, -0.098272, 0.20387, -0.624355, -0.124821, 0.103351, 0.10455, 0.112447, 0.142616, 0.116184, 0.348325, 0.141571, 0.123145, 0.15463, 0.129249, 0.12226, 0.054659, 0.094056, 0.093046, 0.108805, 0.114502, 0.13189, 0.132688, 0.12276, 0.066207, 0.447246, 0.099625, 0.093216, 0.100832]"
CC1(C)C[NH+](Cc2ccccc2)C(C)(CC[NH3+])CO1,"[-0.438262, 0.372876, -0.438262, -0.147337, -0.051582, -0.0946, 0.06155, -0.144243, -0.090054, -0.097618, -0.090054, -0.144243, 0.243835, -0.434635, -0.269247, 0.063688, -0.440416, -0.03532, -0.342527, 0.131939, 0.131939, 0.131939, 0.131939, 0.131939, 0.131939, 0.134785, 0.134785, 0.307868, 0.131828, 0.131828, 0.124941, 0.111547, 0.111568, 0.111547, 0.124941, 0.143045, 0.143045, 0.143045, 0.13241, 0.13241, 0.101159, 0.101159, 0.398063, 0.398063, 0.398063, 0.104356, 0.104356]"
OCc1cc(Br)cnc1Oc1cc(F)cc(F)c1,"[-0.603475, 0.107214, -0.052599, -0.11432, 0.041817, -0.122417, 0.058491, -0.429093, 0.375008, -0.252194, 0.315533, -0.369353, 0.358898, -0.157734, -0.389481, 0.360063, -0.15617, -0.374263, 0.442608, 0.071987, 0.07303, 0.131425, 0.116825, 0.188588, 0.192864, 0.186748]"
[NH2+]=C1[C@H](c2ccccc2Br)N=CN1C1CC1,"[-0.539893, 0.416486, 0.012694, 0.026662, -0.123445, -0.089523, -0.069789, -0.138014, 0.057909, -0.098272, -0.465066, 0.207243, -0.128791, 0.080178, -0.243192, -0.243192, 0.411596, 0.411596, 0.186172, 0.135881, 0.115187, 0.123001, 0.135223, 0.176366, 0.099544, 0.135859, 0.135859, 0.135859, 0.135859]"
O=C([O-])c1cn(-c2ccc(C(=O)Nc3cccnc3)o2)cn1,"[-0.820205, 0.685229, -0.816941, 0.014452, -0.094863, -0.013345, 0.317281, -0.267142, -0.147008, 0.03827, 0.515216, -0.611535, -0.393629, 0.207683, -0.138351, -0.126848, 0.076775, -0.412456, 0.007329, -0.184787, 0.139788, -0.49438, 0.172265, 0.190251, 0.188195, 0.344052, 0.129278, 0.131435, 0.0915, 0.117976, 0.154515]"
Clc1c(Cl)ccc(CNC(=NC(=[NH2+])NCCCCCC)N)c1,"[-0.112454, 0.095729, 0.084605, -0.115897, -0.140915, -0.132829, 0.084926, -0.023505, -0.447651, 0.651497, -0.729859, 0.650277, -0.678881, -0.411887, 0.030572, -0.145564, -0.124878, -0.128642, -0.074088, -0.326606, -0.66477, -0.207756, 0.143741, 0.132952, 0.103721, 0.103042, 0.337802, 0.382489, 0.403517, 0.348798, 0.069921, 0.069627, 0.083374, 0.078774, 0.071281, 0.070209, 0.069299, 0.060851, 0.05843, 0.061502, 0.09708, 0.096065, 0.096163, 0.389056, 0.390562, 0.150321]"
CC(O)(C(=O)[O-])c1nc2c(ccc3ccccc23)o1,"[-0.395089, 0.180498, -0.607601, 0.642876, -0.764349, -0.769131, 0.343587, -0.499855, 0.086539, 0.174667, -0.181703, -0.132556, 0.053971, -0.137701, -0.103486, -0.091061, -0.131554, 0.016451, -0.208482, 0.133772, 0.133772, 0.133772, 0.408592, 0.147125, 0.122534, 0.115179, 0.109981, 0.109337, 0.109915]"
Clc1ncnc2cc(I)sc12,"[-0.077362, 0.316289, -0.447207, 0.285923, -0.440606, 0.28836, -0.217638, -0.001582, 0.037999, 0.109976, -0.146877, 0.110175, 0.182553]"
COc1cc(OC)cc(N2CCC([NH+](C)CC(F)F)C2=O)c1,"[-0.128884, -0.239652, 0.314644, -0.396655, 0.314644, -0.239652, -0.128884, -0.364192, 0.24229, -0.155444, -0.007386, -0.202022, -0.017527, 0.040004, -0.25625, -0.191021, 0.430984, -0.230371, -0.230371, 0.492776, -0.558133, -0.364192, 0.109447, 0.109447, 0.109447, 0.144179, 0.109447, 0.109447, 0.109447, 0.136835, 0.094705, 0.094705, 0.126218, 0.126218, 0.1677, 0.33637, 0.147176, 0.147176, 0.147176, 0.165915, 0.165915, 0.081491, 0.136835]"
O=C1N2c3c(cccc3)C34C2C(=CC1)C1/C(=C/CO)C[NH+](C3C1)CC4,"[-0.642816, 0.567145, -0.205984, 0.157267, -0.035176, -0.13288, -0.118411, -0.08386, -0.182813, 0.038511, 0.061169, -0.007716, -0.14617, -0.258708, -0.035543, 0.048912, -0.199365, 0.131665, -0.632275, -0.105233, 0.009575, 0.085626, -0.21305, -0.036658, -0.206898, 0.13044, 0.109378, 0.111674, 0.118756, 0.087665, 0.123635, 0.142957, 0.134777, 0.093361, 0.115375, 0.079148, 0.050093, 0.416537, 0.131314, 0.148133, 0.346143, 0.117385, 0.116432, 0.115627, 0.125666, 0.099725, 0.120552, 0.108911]"
O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1ncn[nH]1,"[-0.695119, 0.552968, -0.358744, 0.231056, -0.204514, -0.052037, -0.120449, -0.099839, -0.049487, 0.088772, 0.046777, -0.134843, -0.08916, -0.098931, -0.08916, -0.134843, -0.155991, -0.043194, 0.282133, -0.495495, 0.167291, -0.35947, -0.138376, 0.376884, 0.146601, 0.115272, 0.118036, 0.109941, 0.109995, 0.111719, 0.109951, 0.111719, 0.109995, 0.145796, 0.384744]"
CCCCc1cc(N)cc(S(N)(=O)=O)c1OC,"[-0.328083, -0.073991, -0.129274, -0.163622, 0.045441, -0.241701, 0.303257, -0.717006, -0.213822, -0.199525, 1.308498, -0.795145, -0.677255, -0.697, 0.159173, -0.281655, -0.12675, 0.095916, 0.098541, 0.099033, 0.067386, 0.064791, 0.067652, 0.075032, 0.081886, 0.09362, 0.138714, 0.354599, 0.352937, 0.126868, 0.404183, 0.401148, 0.095973, 0.112269, 0.09791]"
COc1ccc2nnc(CCCC(=O)NCC3CC4C=CC3C4)n2n1,"[-0.141014, -0.227243, 0.396875, -0.214845, -0.076814, 0.23963, -0.411429, -0.351834, 0.267556, -0.205571, -0.084383, -0.265378, 0.609688, -0.715479, -0.416429, -0.00541, -0.012651, -0.192277, 0.032144, -0.160417, -0.16042, -0.006273, -0.195579, 0.111811, -0.388711, 0.122432, 0.122432, 0.122432, 0.176214, 0.18077, 0.112274, 0.112274, 0.077799, 0.077799, 0.127993, 0.127993, 0.333803, 0.062506, 0.062506, 0.065541, 0.081084, 0.081084, 0.065409, 0.114732, 0.112377, 0.070999, 0.082001, 0.082001]"
COc1cc(C)c(Cl)c(C)c1-c1nnc(CCO)o1,"[-0.130631, -0.20531, 0.257875, -0.30104, 0.158635, -0.374132, -0.008523, -0.114569, 0.122491, -0.369733, -0.204474, 0.397152, -0.367225, -0.381137, 0.432211, -0.289102, 0.15349, -0.630431, -0.232718, 0.116753, 0.107037, 0.107473, 0.144441, 0.125354, 0.12615, 0.132922, 0.124911, 0.129268, 0.127869, 0.151742, 0.140453, 0.06352, 0.050184, 0.439092]"
C#CCN(CCC)S(=O)(=O)c1ccccc1C#N,"[-0.3913, -0.000101, 0.010901, -0.298236, -0.018532, -0.092772, -0.322946, 1.123742, -0.606576, -0.606576, -0.130004, -0.060617, -0.047649, -0.052462, -0.087666, 0.047669, 0.3213, -0.490678, 0.277595, 0.125637, 0.125637, 0.08291, 0.08291, 0.072181, 0.072181, 0.103267, 0.103267, 0.103267, 0.128971, 0.134207, 0.138704, 0.151771]"
Cc1nc(-c2ccc(F)cc2F)[nH]c(=O)c1C(=O)[O-],"[-0.411199, 0.368729, -0.527873, 0.428009, -0.169016, -0.053022, -0.253166, 0.347667, -0.15741, -0.365917, 0.31865, -0.147342, -0.379739, 0.587698, -0.688241, -0.343359, 0.735612, -0.809549, -0.810436, 0.145572, 0.145572, 0.145572, 0.149786, 0.160227, 0.201536, 0.381637]"
O=c1c2c(oc3c(O)cc(O)c(CC=C(C)C)c13)cc(O)cc2O,"[-0.555621, 0.44918, -0.30763, 0.306415, -0.191811, 0.096472, 0.253803, -0.538965, -0.365319, 0.281243, -0.50833, -0.027646, -0.125573, -0.236871, 0.17417, -0.370379, -0.381085, -0.165524, -0.424283, 0.410911, -0.537568, -0.427585, 0.389081, -0.523983, 0.468954, 0.186082, 0.45339, 0.083704, 0.082128, 0.090771, 0.112296, 0.114882, 0.108457, 0.111781, 0.112764, 0.112221, 0.176436, 0.473689, 0.173297, 0.466048]"
CCOC(=O)c1sc2c(F)c(F)c(F)cc2c1C[NH3+],"[-0.373102, 0.128333, -0.288953, 0.609388, -0.572941, -0.19672, 0.101394, -0.104936, 0.168657, -0.106969, 0.075169, -0.097851, 0.211119, -0.127456, -0.26012, 0.052484, 0.05363, 0.026154, -0.4337, 0.12108, 0.12108, 0.12108, 0.075377, 0.075377, 0.176483, 0.126079, 0.126079, 0.39793, 0.39793, 0.39793]"
NC(=O)c1cccnc1NCC1C[NH2+]CCOC1,"[-0.680872, 0.622143, -0.694154, -0.225886, -0.030021, -0.20461, 0.136311, -0.473326, 0.380693, -0.388008, 0.002429, -0.068166, -0.046904, -0.184601, -0.056285, 0.031743, -0.326435, 0.02822, 0.383178, 0.383178, 0.137343, 0.125677, 0.091461, 0.293825, 0.077757, 0.077757, 0.089773, 0.114586, 0.114586, 0.371698, 0.371698, 0.118381, 0.118381, 0.079894, 0.079894, 0.074332, 0.074332]"
COc1cc(-c2cc(C#N)on2)ccc1OCc1ccccc1,"[-0.132776, -0.188159, 0.153121, -0.243307, 0.024107, 0.189565, -0.244858, 0.175733, 0.278728, -0.412344, -0.058112, -0.263467, -0.125185, -0.202395, 0.17314, -0.240438, 0.02238, 0.05883, -0.150006, -0.094711, -0.109967, -0.094711, -0.150006, 0.10868, 0.10868, 0.10868, 0.125023, 0.212611, 0.128733, 0.137431, 0.081244, 0.081244, 0.11191, 0.106019, 0.106655, 0.106019, 0.11191]"
COC(=O)c1csc(NC(=O)c2cccc(C#N)c2)c1C,"[-0.13516, -0.209585, 0.611056, -0.637416, -0.138553, -0.196607, 0.098469, 0.090927, -0.364155, 0.546549, -0.600064, -0.045654, -0.08366, -0.07527, -0.09504, 0.041297, 0.321805, -0.504157, -0.114673, 0.044094, -0.357253, 0.113034, 0.113034, 0.113034, 0.177758, 0.336375, 0.144588, 0.131314, 0.145792, 0.150293, 0.125943, 0.125943, 0.125943]"
N#CCC(=O)Nc1cccc(Br)c1F,"[-0.544411, 0.419158, -0.34703, 0.636628, -0.670773, -0.416063, 0.118941, -0.168043, -0.080687, -0.119641, -0.003664, -0.092323, 0.171632, -0.127762, 0.204284, 0.216043, 0.379063, 0.155698, 0.128443, 0.140506]"
O=C(Nc1ccccc1)c1nnc2c(O)c3c(nn12)CCC3,"[-0.604068, 0.519105, -0.384917, 0.248783, -0.204163, -0.082438, -0.126418, -0.082438, -0.204163, 0.073592, -0.255477, -0.342693, 0.146105, 0.241029, -0.462791, -0.099025, 0.241674, -0.345179, 0.157575, -0.191705, -0.102182, -0.140744, 0.339572, 0.130993, 0.110583, 0.107785, 0.110583, 0.130993, 0.47803, 0.113687, 0.113687, 0.081255, 0.081255, 0.101058, 0.101058]"
c1ccc(C(c2ccccc2)[NH+]2CC(n3ccnc3)C2)cc1,"[-0.096509, -0.089374, -0.140641, 0.038374, 0.023663, 0.038374, -0.140641, -0.089374, -0.096509, -0.089374, -0.140641, -0.025263, -0.09835, 0.092224, 0.005742, -0.131044, -0.039254, -0.542296, 0.102885, -0.09835, -0.140641, -0.089374, 0.109881, 0.110737, 0.120866, 0.126804, 0.120866, 0.110737, 0.109881, 0.110737, 0.120866, 0.344189, 0.148867, 0.148867, 0.092331, 0.165829, 0.12772, 0.147861, 0.148867, 0.148867, 0.120866, 0.110737]"
Cc1cc(Br)c2oc(C(=O)N(C)c3cnn(C)c3)cc2c1,"[-0.373446, 0.166189, -0.200845, 0.018175, -0.096658, 0.143759, -0.192569, 0.104733, 0.470244, -0.619355, -0.082328, -0.224996, 0.07717, -0.082384, -0.427582, 0.254675, -0.264005, -0.181959, -0.240761, 0.038401, -0.194366, 0.122004, 0.122004, 0.122004, 0.137091, 0.124083, 0.124083, 0.124083, 0.141489, 0.133747, 0.133747, 0.133747, 0.175943, 0.183991, 0.129891]"
O=C1OCC=C1/C=C/[C@H]1[C@@]2(C)[C@@H]([C@@](CO)(C)[C@H](O)CC2)CC[C@]12OC2,"[-0.623367, 0.593961, -0.320483, 0.041099, -0.0899, -0.064472, -0.135819, -0.071094, -0.109988, 0.14222, -0.391186, -0.068472, 0.055807, 0.07575, -0.561943, -0.382687, 0.219216, -0.672155, -0.204573, -0.175338, -0.14679, -0.212503, 0.254349, -0.394658, -0.098042, 0.118559, 0.12303, 0.166918, 0.114045, 0.106758, 0.082869, 0.118434, 0.114818, 0.112586, 0.059837, 0.05612, 0.068871, 0.43876, 0.109297, 0.104527, 0.11413, 0.039696, 0.368279, 0.086094, 0.087602, 0.078482, 0.078267, 0.077268, 0.086079, 0.096982, 0.097263, 0.114557, 0.120942]"
[O-][N+](=O)c1c2oc(=O)cc(C)c2ccc1OC(=O)C,"[-0.397188, 0.621474, -0.394587, -0.140399, 0.259182, -0.247789, 0.64787, -0.612249, -0.363339, 0.255318, -0.392177, -0.092407, -0.023774, -0.209639, 0.274526, -0.317606, 0.742988, -0.59257, -0.537013, 0.185508, 0.150488, 0.149735, 0.142057, 0.153607, 0.179839, 0.182233, 0.185492, 0.190421]"
NC(=O)c1csc(C2OC(CO)C(O)C2O)n1,"[-0.673175, 0.608962, -0.722284, 0.070178, -0.222414, 0.117006, 0.152108, 0.088505, -0.353679, 0.129821, 0.063603, -0.628247, 0.129821, -0.636153, 0.179379, -0.631722, -0.422639, 0.391832, 0.391832, 0.213269, 0.091591, 0.063594, 0.061138, 0.061138, 0.442301, 0.063594, 0.441542, 0.075512, 0.453586]"
O1CCN(C2=CCC/C2=C\c2nc3c([nH]2)cccc3)CC1,"[-0.36397, 0.052579, -0.067356, -0.213536, 0.09263, -0.190555, -0.104982, -0.170288, 0.088252, -0.314969, 0.422115, -0.634677, 0.152534, 0.147755, -0.346699, -0.19261, -0.111884, -0.123765, -0.175433, -0.069277, 0.050785, 0.060392, 0.082357, 0.070584, 0.089264, 0.121495, 0.08163, 0.082733, 0.099359, 0.101605, 0.129114, 0.377726, 0.130352, 0.107593, 0.107424, 0.122426, 0.070667, 0.099361, 0.082721, 0.05655]"
[NH3+]CCN1CCCC2(C(=O)[O-])C[NH+](CCc3ccccc3)CCC12,"[-0.431082, 0.026007, -0.080356, -0.237394, -0.041875, -0.150928, -0.154829, -0.05647, 0.680117, -0.807023, -0.78389, -0.074556, 0.001358, -0.040115, -0.202719, 0.108944, -0.161034, -0.093448, -0.113185, -0.09597, -0.159207, -0.045742, -0.200068, 0.08506, 0.39417, 0.39417, 0.39417, 0.091938, 0.091938, 0.080757, 0.080757, 0.07239, 0.07239, 0.086073, 0.086073, 0.090008, 0.090008, 0.11313, 0.11313, 0.276868, 0.116515, 0.116515, 0.10423, 0.10423, 0.114404, 0.105758, 0.107773, 0.105758, 0.114404, 0.119698, 0.119698, 0.10341, 0.10341, 0.064631]"
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1CCCC1,"[-0.262971, 0.256865, -0.303185, -0.109177, 0.772306, -0.248482, -0.248482, -0.248482, 0.025132, -0.025596, -0.082111, 0.547962, -0.642811, -0.423732, 0.189873, -0.180079, -0.113031, -0.113031, -0.180079, 0.141508, 0.141508, 0.141508, 0.316018, 0.055197, 0.082285, 0.082285, 0.066058, 0.066058, 0.066058, 0.066058, 0.082285, 0.082285]"
CC[NH+]1CCc2c(sc(-n3cccc3)c2C#N)C1,"[-0.363338, 0.009173, -0.013091, -0.031837, -0.177133, 0.029955, -0.052887, 0.085482, 0.090506, 0.045653, -0.094072, -0.176542, -0.176542, -0.094072, -0.124603, 0.340505, -0.508672, -0.065778, 0.126038, 0.126038, 0.126038, 0.114259, 0.114259, 0.336108, 0.123579, 0.123579, 0.120877, 0.120877, 0.132739, 0.142459, 0.142459, 0.132739, 0.147621, 0.147621]"
Brc1c2oc(-c3ccccc3)cc(=O)c2c(O)c(O)c1O,"[-0.052811, -0.171125, 0.234401, -0.181719, 0.292748, 0.001854, -0.117034, -0.093527, -0.088458, -0.093527, -0.117034, -0.387746, 0.493471, -0.643514, -0.256633, 0.243986, -0.482863, 0.059582, -0.488459, 0.216687, -0.462361, 0.116976, 0.114938, 0.1136, 0.114938, 0.116976, 0.173243, 0.449158, 0.451922, 0.442331]"
Cn1c(C(C)(O)C(F)(F)F)nc2cc(N)ccc12,"[-0.226161, 0.006178, 0.216803, 0.164207, -0.409382, -0.584813, 0.703448, -0.248159, -0.248159, -0.248159, -0.569447, 0.171812, -0.317997, 0.293768, -0.733941, -0.218649, -0.161064, 0.045141, 0.124518, 0.124518, 0.124518, 0.1444, 0.1444, 0.1444, 0.459922, 0.140765, 0.353741, 0.353741, 0.12609, 0.12356]"
NC(=O)C(c1ccccc1Cl)[NH+]1CCc2sccc2C1,"[-0.682612, 0.601382, -0.661522, -0.06539, -0.019167, -0.112643, -0.097727, -0.060296, -0.156656, 0.105416, -0.096887, -0.01514, -0.039186, -0.160007, -0.02806, 0.04518, -0.194224, -0.163703, 0.01083, -0.060877, 0.399933, 0.399933, 0.174901, 0.140862, 0.118147, 0.123753, 0.138746, 0.335638, 0.106569, 0.106569, 0.117724, 0.117724, 0.163126, 0.139344, 0.134159, 0.134159]"
FC(F)(F)c1c(O)c(O)cc2c1CC[NH2+]CC2c1ccccc1,"[-0.264332, 0.792794, -0.255576, -0.258787, -0.315843, 0.221839, -0.499604, 0.206895, -0.522361, -0.254602, 0.012783, 0.051541, -0.203677, 0.007404, -0.204373, -0.031366, -0.072302, 0.076469, -0.157013, -0.094455, -0.110895, -0.092814, -0.145512, 0.446931, 0.465556, 0.143155, 0.107169, 0.113314, 0.1073, 0.108453, 0.384462, 0.371099, 0.108363, 0.110687, 0.099277, 0.114417, 0.108466, 0.107051, 0.106217, 0.111869]"
c1ccc(COC([NH+]2CCOCC2)[NH+]2CCOCC2)cc1,"[-0.099512, -0.094318, -0.147498, 0.068335, 0.007677, -0.29483, 0.304711, -0.081465, -0.091854, 0.037522, -0.328215, 0.037522, -0.091854, -0.081465, -0.091854, 0.037522, -0.328215, 0.037522, -0.091854, -0.147498, -0.094318, 0.10903, 0.109353, 0.120815, 0.104311, 0.104311, 0.148915, 0.327848, 0.14801, 0.14801, 0.095908, 0.095908, 0.095908, 0.095908, 0.14801, 0.14801, 0.327848, 0.14801, 0.14801, 0.095908, 0.095908, 0.095908, 0.095908, 0.14801, 0.14801, 0.120815, 0.109353]"
N#CN(c1nc(C)cc(C)n1)Cc1c(C)cccc1,"[-0.609356, 0.43291, -0.138363, 0.500434, -0.525272, 0.40451, -0.415523, -0.342357, 0.40451, -0.415523, -0.525272, -0.047626, -0.002923, 0.12171, -0.378676, -0.159629, -0.085959, -0.109403, -0.131788, 0.140625, 0.140625, 0.140625, 0.159655, 0.140625, 0.140625, 0.140625, 0.098808, 0.098808, 0.124852, 0.124852, 0.124852, 0.112209, 0.107964, 0.109945, 0.1179]"
C[NH2+]Cc1nc2cc(Br)cc(C(C)=O)c2o1,"[-0.205128, -0.114253, -0.131959, 0.422067, -0.473058, 0.149701, -0.163185, 0.105531, -0.120742, -0.136868, -0.114904, 0.568003, -0.478547, -0.566372, 0.171824, -0.210404, 0.13967, 0.13967, 0.13967, 0.358198, 0.358198, 0.179722, 0.179722, 0.170357, 0.148782, 0.161435, 0.161435, 0.161435]"
Cc1cc(O)c(C2(C(F)(F)F)[NH2+]CCNC2=O)cc1C,"[-0.36969, 0.142985, -0.306538, 0.294204, -0.519649, -0.124662, -0.040624, 0.726156, -0.230684, -0.230684, -0.230684, -0.232305, -0.047022, -0.006103, -0.37039, 0.512681, -0.636264, -0.163752, 0.072015, -0.362317, 0.122623, 0.122623, 0.122623, 0.149392, 0.482014, 0.375765, 0.375765, 0.142117, 0.142117, 0.112462, 0.112462, 0.396567, 0.116401, 0.116798, 0.116798, 0.116798]"
CC1(C)CC1(C(=O)N1CC2C[NH2+]CC2C1)c1ccccc1F,"[-0.381364, 0.232261, -0.381364, -0.316876, -0.064364, 0.492273, -0.650276, -0.170438, -0.053102, -0.037225, -0.026906, -0.183616, -0.026906, -0.037225, -0.053102, -0.048021, -0.12385, -0.116404, -0.06875, -0.233609, 0.254336, -0.149686, 0.114266, 0.114266, 0.114266, 0.114266, 0.114266, 0.114266, 0.133344, 0.133344, 0.08721, 0.08721, 0.089506, 0.112462, 0.112462, 0.363768, 0.363768, 0.112462, 0.112462, 0.089506, 0.08721, 0.08721, 0.118338, 0.108089, 0.113494, 0.146773]"
Clc1c2sc(-c3csc(S(=O)(=O)N)c3)nc2ccc1F,"[-0.069274, -0.011713, -0.061611, 0.031588, 0.190661, 0.0267, -0.159028, 0.215982, -0.237552, 1.299207, -0.681642, -0.634145, -0.830919, -0.105035, -0.410838, 0.181072, -0.122158, -0.204584, 0.244936, -0.141362, 0.187448, 0.406334, 0.414767, 0.168807, 0.141161, 0.161197]"
Nc1c2c(nc3ccn(-c4ccccc4)c(=O)c13)CCCCC2,"[-0.604942, 0.311082, -0.131676, 0.257174, -0.58201, 0.28473, -0.274845, 0.037288, -0.107766, 0.156364, -0.177715, -0.082289, -0.101044, -0.08677, -0.168684, 0.500946, -0.628108, -0.269825, -0.190219, -0.110046, -0.131226, -0.120937, -0.138845, 0.366854, 0.337227, 0.136339, 0.133693, 0.134846, 0.113182, 0.111123, 0.11398, 0.133049, 0.085719, 0.099019, 0.069643, 0.073974, 0.066792, 0.066444, 0.070884, 0.073274, 0.08975, 0.083573]"
Cc1cc(I)c2c(c1O)CNC2=O,"[-0.373057, 0.067179, -0.178509, 0.041463, -0.107598, -0.128628, -0.041286, 0.218118, -0.516026, -0.001941, -0.394089, 0.565848, -0.703148, 0.132315, 0.132315, 0.132315, 0.127705, 0.453114, 0.101114, 0.101114, 0.371683]"
Cc1ccc(S(=O)(=O)N2CCC3CC(NC(=O)C4CC4C)C23)cc1,"[-0.383714, 0.198665, -0.151893, -0.064102, -0.13431, 1.148605, -0.66201, -0.650429, -0.334688, -0.00928, -0.178366, 0.001884, -0.236837, 0.147412, -0.419254, 0.588129, -0.71941, -0.203126, -0.266847, 0.051242, -0.340941, 0.048515, -0.069449, -0.152033, 0.127855, 0.131684, 0.125876, 0.131379, 0.126714, 0.077747, 0.087027, 0.095794, 0.084626, 0.070827, 0.102524, 0.094351, 0.066295, 0.33805, 0.127768, 0.1251, 0.123175, 0.079964, 0.104752, 0.106034, 0.111677, 0.092027, 0.128783, 0.132212]"
N#Cc1nnn(-c2cccc(F)c2)c1C(F)(F)F,"[-0.408002, 0.297646, 0.094299, -0.226653, -0.082957, 0.147457, 0.143818, -0.183515, -0.0304, -0.213999, 0.32225, -0.159012, -0.28695, -0.111984, 0.751533, -0.226376, -0.226376, -0.226376, 0.148745, 0.129777, 0.157785, 0.189292]"
Cc1nonc1-c1ncc2ccc(Br)n2n1,"[-0.390366, 0.253672, -0.284102, 0.082698, -0.235737, 0.043861, 0.322692, -0.453776, 0.121142, 0.055387, -0.193188, -0.181572, 0.084461, -0.042331, 0.159589, -0.266062, 0.1472, 0.147061, 0.144784, 0.145543, 0.168607, 0.170438]"
O(c1nccnc1C1=CCC[NH+](C)C1)CCCCCC,"[-0.245052, 0.350023, -0.422971, 0.071373, 0.004562, -0.33712, 0.096953, -0.013911, -0.112044, -0.145642, -0.042638, 0.039417, -0.242746, -0.063234, 0.067376, -0.159177, -0.123366, -0.126531, -0.074695, -0.326413, 0.110938, 0.106366, 0.122629, 0.116654, 0.107399, 0.11426, 0.123651, 0.34419, 0.141127, 0.147428, 0.141933, 0.1077, 0.133159, 0.06952, 0.071271, 0.085682, 0.082519, 0.071406, 0.070679, 0.063653, 0.067605, 0.060773, 0.057114, 0.096615, 0.09619, 0.095376]"
Cc1ccc(-c2noc(-c3nnc(SCC(N)=O)n3C)n2)cc1,"[-0.383407, 0.182084, -0.156187, -0.09586, -0.010346, 0.322412, -0.296895, -0.061657, 0.3437, 0.158022, -0.27531, -0.308269, 0.191539, -0.019713, -0.306012, 0.678546, -0.681117, -0.718642, 0.042757, -0.250608, -0.476368, -0.096571, -0.162602, 0.122546, 0.126536, 0.124999, 0.120517, 0.112439, 0.171735, 0.180847, 0.404334, 0.352363, 0.129703, 0.151607, 0.147794, 0.112534, 0.12255]"
S(=O)(=O)(N[O-])N[C@@H]1OC[C@@H](OC(=O)C)C=C1,"[1.274414, -0.671693, -0.692496, -0.344301, -0.801389, -0.642895, 0.352996, -0.348607, 0.00021, 0.169239, -0.328525, 0.73159, -0.630031, -0.514092, -0.144763, -0.186473, 0.328053, 0.365137, 0.060483, 0.090107, 0.083706, 0.073933, 0.158392, 0.175287, 0.176692, 0.133944, 0.131081]"
Cc1c(Cl)c(Cn2cnc(C#N)n2)nc2ccccc12,"[-0.378502, 0.122358, -0.011554, -0.077259, 0.198057, -0.133363, 0.192949, 0.132104, -0.462778, 0.270998, 0.281031, -0.421164, -0.348702, -0.432109, 0.204348, -0.162873, -0.076194, -0.087623, -0.127816, -0.014293, 0.135886, 0.135886, 0.135886, 0.139936, 0.139936, 0.170583, 0.121642, 0.117269, 0.117693, 0.117666]"
C[NH+]1CCN(C(=Cn2ccccc2=O)OC(=O)c2ccccc2)CC1,"[-0.247188, 0.038838, -0.064528, -0.053225, -0.206962, 0.309837, -0.243003, -0.002106, 0.036655, -0.203106, 0.005357, -0.287494, 0.505608, -0.711822, -0.306118, 0.60215, -0.556805, -0.088151, -0.08066, -0.093583, -0.060851, -0.093583, -0.08066, -0.053225, -0.064528, 0.144786, 0.144786, 0.144786, 0.340004, 0.128911, 0.128911, 0.103231, 0.103231, 0.154637, 0.131798, 0.136407, 0.129073, 0.145222, 0.1222, 0.119111, 0.116463, 0.119111, 0.1222, 0.103231, 0.103231, 0.128911, 0.128911]"
OC1c2ccccc2C2C(c3ccccc31)C2(F)F,"[-0.601738, 0.200708, -0.01989, -0.140098, -0.11213, -0.10216, -0.159717, 0.08676, -0.239447, -0.225974, 0.07789, -0.152014, -0.099941, -0.111672, -0.131722, -0.008054, 0.511798, -0.213999, -0.215532, 0.433488, 0.056413, 0.107111, 0.105679, 0.106407, 0.115796, 0.149388, 0.147253, 0.117086, 0.107198, 0.10874, 0.102375]"
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)C1CC2CCC1O2,"[-0.130787, -0.239387, 0.606134, -0.599524, -0.209889, -0.183708, -0.011022, 0.249149, -0.381025, -0.381398, -0.39019, 0.039575, 0.176655, -0.384911, 0.595183, -0.628844, -0.176713, -0.21924, 0.204651, -0.194797, -0.194066, 0.187904, -0.410398, 0.111116, 0.111116, 0.111116, 0.135947, 0.114133, 0.114133, 0.114133, 0.114133, 0.114133, 0.114133, 0.114133, 0.114133, 0.114133, 0.338999, 0.119847, 0.100251, 0.100251, 0.074522, 0.091959, 0.091959, 0.095214, 0.095214, 0.071938]"
CC(=O)c1cc(CC2C[NH2+]CCC2CC(=O)NCc2ccco2)no1,"[-0.477993, 0.527835, -0.541558, 0.090764, -0.257486, 0.245326, -0.217197, -0.022805, -0.033938, -0.178564, 0.004557, -0.203568, 0.017639, -0.31542, 0.599697, -0.687389, -0.404465, -0.039511, 0.175395, -0.254011, -0.200562, 0.012753, -0.176882, -0.300033, -0.045445, 0.163994, 0.163994, 0.163994, 0.198623, 0.123914, 0.123914, 0.085315, 0.11027, 0.11027, 0.364187, 0.364187, 0.102412, 0.102412, 0.096264, 0.096264, 0.067506, 0.126917, 0.126917, 0.338976, 0.10699, 0.10699, 0.160276, 0.145938, 0.132339]"
CNc1nc(-c2nnc3sc4c(n23)CCC(C)C4)cs1,"[-0.16702, -0.310001, 0.338904, -0.581853, 0.148976, 0.241701, -0.373127, -0.387449, 0.216983, 0.049607, -0.034826, 0.125643, -0.073196, -0.176262, -0.150776, 0.087512, -0.36496, -0.181145, -0.279384, 0.036756, 0.105447, 0.105447, 0.105447, 0.36181, 0.103378, 0.103378, 0.085089, 0.085089, 0.055609, 0.107055, 0.107055, 0.107055, 0.10496, 0.10496, 0.192138]"
CC(C)(O)c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1,"[-0.42321, 0.384863, -0.42321, -0.656448, 0.124434, -0.239645, -0.220595, 0.172093, -0.126917, 0.014651, -0.130826, 0.172972, -0.224259, -0.202276, 0.031955, -0.164015, -0.130826, 0.172972, -0.224259, -0.202276, 0.031955, -0.164015, -0.188861, 0.127955, 0.127955, 0.127955, 0.127955, 0.127955, 0.127955, 0.429253, 0.16283, 0.167668, 0.148453, 0.148453, 0.323115, 0.143566, 0.143566, 0.163992, 0.15125, 0.131746, 0.143566, 0.143566, 0.163992, 0.15125, 0.131746]"
COc1ccc(OC)c(C2(C)C[NH2+]CC(C)(C)C2)c1,"[-0.125826, -0.261164, 0.236487, -0.226094, -0.214922, 0.183641, -0.185974, -0.138435, -0.0234, 0.154889, -0.395682, -0.06151, -0.194124, -0.063818, 0.21326, -0.386584, -0.396666, -0.248175, -0.265185, 0.099305, 0.110411, 0.09906, 0.129065, 0.127679, 0.098874, 0.111234, 0.098907, 0.119283, 0.118141, 0.113041, 0.115154, 0.112394, 0.372911, 0.362067, 0.109069, 0.104987, 0.120435, 0.110367, 0.111016, 0.117844, 0.116422, 0.111318, 0.088216, 0.092589, 0.129496]"
C[NH+](Cc1ccccc1)CC(C)(C)NC(=O)c1ccon1,"[-0.256722, 0.055954, -0.106923, 0.063046, -0.148163, -0.091629, -0.097301, -0.091629, -0.148163, -0.152071, 0.365642, -0.433815, -0.433815, -0.434403, 0.547336, -0.615535, 0.073473, -0.256113, 0.070029, -0.024988, -0.259363, 0.150425, 0.150425, 0.150425, 0.283747, 0.143096, 0.143096, 0.126353, 0.110574, 0.110575, 0.110574, 0.126353, 0.146453, 0.146453, 0.131278, 0.131278, 0.131278, 0.131278, 0.131278, 0.131278, 0.336616, 0.182596, 0.169722]"
C#CCN1C(=O)C2(CC(=O)Nc3n[nH]cc32)c2cccc(C)c21,"[-0.368371, -0.010541, 0.014492, -0.149648, 0.483861, -0.593129, 0.037354, -0.314959, 0.635564, -0.683444, -0.413751, 0.29388, -0.464311, -0.081865, -0.031974, -0.168235, -0.032916, -0.130641, -0.112635, -0.156276, 0.090394, -0.367344, 0.06553, 0.280441, 0.125357, 0.125357, 0.157478, 0.157478, 0.39016, 0.362776, 0.152206, 0.123508, 0.109172, 0.1142, 0.120277, 0.120277, 0.120277]"
CCCNC(=O)c1sc2c(c1C(=O)Nc1ccccn1)CCCC2,"[-0.32393, -0.10502, 0.037388, -0.376081, 0.556679, -0.690643, -0.151219, 0.060194, 0.008628, 0.020207, -0.127742, 0.572415, -0.559019, -0.428274, 0.408591, -0.230573, -0.015276, -0.170523, 0.118857, -0.478987, -0.156716, -0.121173, -0.11716, -0.150471, 0.100851, 0.100851, 0.100851, 0.074746, 0.074746, 0.073808, 0.073808, 0.305023, 0.35701, 0.133554, 0.121758, 0.126652, 0.0938, 0.091276, 0.091276, 0.076401, 0.076401, 0.077936, 0.077936, 0.095583, 0.095583]"
O=C1CCCc2sc(CC(=O)N3CCOCC3)cc21,"[-0.614099, 0.51196, -0.263003, -0.101022, -0.165902, 0.064429, 0.039682, 0.070842, -0.2961, 0.546866, -0.673306, -0.15249, -0.067615, 0.050883, -0.35831, 0.050883, -0.067615, -0.195218, -0.12936, 0.11975, 0.11975, 0.085873, 0.085873, 0.107187, 0.107187, 0.151298, 0.151298, 0.096092, 0.096092, 0.074089, 0.074089, 0.074089, 0.074089, 0.096092, 0.096092, 0.139555]"
CCOc1ccc2ccccc2c1-c1nnc(C[NH3+])o1,"[-0.372107, 0.117297, -0.248552, 0.268381, -0.2224, -0.084019, 0.037811, -0.137264, -0.11129, -0.079004, -0.161318, 0.075024, -0.21386, 0.395541, -0.358835, -0.35411, 0.375136, -0.06894, -0.430749, -0.220102, 0.119625, 0.119625, 0.119625, 0.073852, 0.073852, 0.141763, 0.126962, 0.116666, 0.108439, 0.112514, 0.109899, 0.170367, 0.170367, 0.409935, 0.409935, 0.409935]"
O=C(c1ccc(OCCO)cc1)C1(O)CCCCC1,"[-0.516591, 0.407869, -0.059344, -0.090917, -0.219333, 0.268353, -0.265908, 0.016487, 0.102883, -0.639141, -0.219333, -0.090917, 0.252934, -0.644285, -0.206234, -0.112519, -0.120835, -0.112519, -0.206234, 0.122827, 0.134541, 0.080982, 0.080982, 0.067689, 0.067689, 0.433328, 0.134541, 0.122827, 0.42129, 0.095435, 0.095435, 0.068816, 0.068816, 0.065942, 0.065942, 0.068816, 0.068816, 0.095435, 0.095435]"
O=C1O[C@@H]2[C@@H](C(=C)C)[C@H]1[C@@]1(O)[C@](C)([C@]3(OC3)[C@@H]3O[C@H]13)[C@@H]2O,"[-0.574881, 0.625426, -0.309829, 0.092724, -0.080694, 0.189867, -0.384764, -0.385842, -0.226986, 0.261131, -0.567726, -0.024205, -0.378988, 0.185285, -0.352305, -0.071391, 0.016043, -0.303502, -0.011042, 0.15425, -0.589094, 0.095694, 0.106549, 0.135818, 0.13789, 0.125238, 0.124884, 0.119125, 0.151698, 0.420211, 0.11635, 0.120234, 0.111187, 0.119764, 0.123411, 0.125332, 0.117987, 0.0744, 0.410752]"
Cc1ccc2c(c1C)CC[NH2+]C2C1CC(=O)N(C(C)C)C1,"[-0.368177, 0.0981, -0.164973, -0.140838, -0.028261, 0.007824, 0.052277, -0.367921, -0.189367, 0.008293, -0.208102, 0.076725, -0.021257, -0.309182, 0.551965, -0.717893, -0.163369, 0.221931, -0.391299, -0.394044, -0.060323, 0.117634, 0.120021, 0.118159, 0.110007, 0.107636, 0.121941, 0.120657, 0.12097, 0.100379, 0.110426, 0.103413, 0.111553, 0.359809, 0.344904, 0.117785, 0.092426, 0.138691, 0.148618, 0.053734, 0.117394, 0.116339, 0.125105, 0.117226, 0.125248, 0.116128, 0.086232, 0.085455]"
COc1ccccc1C(CC#N)c1ccc2c(c1)OCO2,"[-0.128351, -0.215926, 0.212901, -0.244788, -0.079898, -0.138423, -0.127707, -0.041164, -0.016175, -0.221642, 0.404005, -0.573292, 0.058521, -0.164834, -0.194862, 0.149042, 0.168453, -0.263915, -0.279677, 0.230495, -0.282309, 0.103961, 0.103961, 0.103961, 0.127395, 0.110242, 0.106291, 0.110564, 0.078464, 0.160829, 0.160829, 0.118945, 0.142039, 0.151885, 0.085089, 0.085089]"
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cccnc12,"[-0.432403, 0.457805, -0.432403, -0.432403, -0.344723, 0.690477, -0.682146, -0.253232, -0.00152, -0.1765, -0.022419, -0.1765, -0.00152, 0.555262, -0.630663, -0.398706, 0.156014, -0.14776, -0.128161, 0.053135, -0.388208, 0.127048, 0.125413, 0.125413, 0.125413, 0.125413, 0.125413, 0.125413, 0.125413, 0.125413, 0.125413, 0.075215, 0.075215, 0.105695, 0.105695, 0.105695, 0.105695, 0.075215, 0.075215, 0.394252, 0.147453, 0.125796, 0.089669]"
Cc1nc2ccccc2n1-c1cccc(Cl)c1CO,"[-0.432518, 0.412305, -0.611085, 0.159102, -0.167162, -0.114474, -0.103663, -0.176389, 0.097392, -0.148945, 0.150586, -0.170441, -0.048498, -0.1563, 0.116326, -0.108026, -0.079381, 0.095344, -0.599926, 0.153865, 0.153865, 0.153865, 0.125173, 0.109089, 0.110898, 0.123492, 0.140466, 0.123014, 0.139217, 0.071373, 0.071373, 0.410061]"
c1ccc(CCCc2nnnn2Cc2nnnn2-c2ccccc2)cc1,"[-0.123066, -0.097557, -0.167264, 0.107714, -0.170641, -0.096132, -0.218089, 0.301688, -0.341965, -0.133747, -0.167099, 0.090974, -0.147795, 0.267023, -0.328726, -0.113804, -0.158998, 0.07, 0.138493, -0.167679, -0.069567, -0.092684, -0.071202, -0.161048, -0.161207, -0.097362, 0.105156, 0.103597, 0.110883, 0.079122, 0.079122, 0.082619, 0.082619, 0.127706, 0.127706, 0.174228, 0.174228, 0.14421, 0.120775, 0.118305, 0.120775, 0.14421, 0.110883, 0.103597]"
CC1C[NH+](CC2C(=O)OC3CC4(C)CCCC(C)C4=CC23)CC(C)O1,"[-0.394329, 0.224281, -0.130305, 0.004143, -0.054156, -0.168368, 0.623172, -0.583679, -0.346015, 0.188954, -0.244636, 0.167937, -0.388818, -0.172219, -0.117452, -0.159313, 0.046758, -0.362941, 0.021654, -0.217786, -0.04332, -0.130305, 0.224281, -0.394329, -0.375434, 0.126184, 0.126184, 0.126184, 0.054478, 0.133602, 0.133602, 0.329455, 0.139037, 0.139037, 0.169998, 0.06496, 0.09768, 0.09768, 0.11111, 0.11111, 0.11111, 0.076508, 0.076508, 0.067724, 0.067724, 0.073079, 0.073079, 0.052662, 0.103143, 0.103143, 0.103143, 0.120826, 0.093049, 0.133602, 0.133602, 0.054478, 0.126184, 0.126184, 0.126184]"
S=C(N(c1ccc(C)cc1)CCO)Nc1ccccc1,"[-0.759788, 0.428085, -0.15182, 0.14219, -0.155069, -0.150657, 0.162347, -0.378126, -0.145239, -0.163187, -0.063437, 0.112607, -0.625261, -0.374953, 0.232833, -0.182736, -0.086847, -0.106589, -0.085368, -0.189849, 0.135663, 0.119304, 0.121537, 0.121537, 0.121537, 0.119304, 0.135663, 0.088118, 0.088118, 0.056506, 0.056506, 0.440209, 0.335039, 0.13348, 0.112119, 0.110625, 0.112119, 0.13348]"
O=C1CCN(c2ccc(N(Cc3ccccc3)C(=O)[O-])cc2F)C1,"[-0.579312, 0.559023, -0.30107, -0.009709, -0.22696, 0.024859, -0.143431, -0.198835, 0.218097, -0.285194, -0.05453, 0.078728, -0.147079, -0.099651, -0.114167, -0.099651, -0.147079, 0.784679, -0.822335, -0.834662, -0.312531, 0.231249, -0.159767, -0.184642, 0.144639, 0.144639, 0.077091, 0.077091, 0.130817, 0.123294, 0.088909, 0.088909, 0.106928, 0.10465, 0.104947, 0.10465, 0.106928, 0.158233, 0.131122, 0.131122]"
Cc1ccc(NC(=O)CSc2cccn2-n2cccc2)cc1,"[-0.377449, 0.148664, -0.142668, -0.171154, 0.205289, -0.431603, 0.614879, -0.731882, -0.294437, -0.075323, 0.019313, -0.202317, -0.183579, -0.085528, 0.080683, 0.112441, -0.121814, -0.202651, -0.202651, -0.121814, -0.171154, -0.142668, 0.119496, 0.119496, 0.119496, 0.113106, 0.127903, 0.37913, 0.14692, 0.14692, 0.146722, 0.135908, 0.150566, 0.129582, 0.135792, 0.135792, 0.129582, 0.127903, 0.113106]"
N#Cc1cccc(NC(=O)c2nc3ccccc3cc2C#N)c1,"[-0.516962, 0.329415, 0.049384, -0.12256, -0.069553, -0.161986, 0.258562, -0.383767, 0.512974, -0.555496, 0.103622, -0.348931, 0.212643, -0.167852, -0.054172, -0.083508, -0.122469, 0.034305, -0.066413, -0.015454, 0.340007, -0.527001, -0.210684, 0.131126, 0.125237, 0.153168, 0.331505, 0.137793, 0.124186, 0.124289, 0.132341, 0.165242, 0.141011]"
CCOC(=O)C(C)c1nc2ccccc2nc1Cl,"[-0.3654, 0.124077, -0.263568, 0.60662, -0.623754, -0.134474, -0.344924, 0.183551, -0.371456, 0.173696, -0.154945, -0.072987, -0.067548, -0.161715, 0.184671, -0.385992, 0.224954, -0.066155, 0.119379, 0.119379, 0.119379, 0.072692, 0.072692, 0.146243, 0.120561, 0.120561, 0.120561, 0.12735, 0.120724, 0.120724, 0.135105]"
CN(CC(=O)NCC1CCCO1)C(=O)c1cc(-c2cccn2C)on1,"[-0.224051, -0.090513, -0.171521, 0.560842, -0.639423, -0.40021, -0.041872, 0.190239, -0.190483, -0.145405, 0.079276, -0.393566, 0.490592, -0.623775, 0.105915, -0.313073, 0.208905, 0.003233, -0.202842, -0.218856, -0.079337, 0.086799, -0.234137, -0.047208, -0.330789, 0.117185, 0.117185, 0.117185, 0.137276, 0.137276, 0.352543, 0.083946, 0.083946, 0.047072, 0.085936, 0.085936, 0.083091, 0.083091, 0.054292, 0.054292, 0.193927, 0.143255, 0.138001, 0.139368, 0.12215, 0.12215, 0.12215]"
Cc1cc([NH+]=C(N)c2ccccc2)nc(C)c1Br,"[-0.37747, 0.204152, -0.29264, 0.394029, -0.372912, 0.51082, -0.573258, -0.043341, -0.115098, -0.084634, -0.079234, -0.084634, -0.115098, -0.478339, 0.307254, -0.410458, -0.076804, -0.082565, 0.133838, 0.133838, 0.133838, 0.127642, 0.381394, 0.410813, 0.410813, 0.13431, 0.121262, 0.117552, 0.121262, 0.13431, 0.136453, 0.136453, 0.136453]"
Brc1cccc(-c2noc3ccoc23)c1,"[-0.134067, 0.11973, -0.135462, -0.062637, -0.11602, 0.070447, 0.104636, -0.325504, -0.049782, 0.156223, -0.276969, 0.070753, -0.121142, 0.023869, -0.170929, 0.135409, 0.12303, 0.11472, 0.190082, 0.148567, 0.135044]"
COC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O,"[-0.127235, -0.259344, 0.658843, -0.611471, -0.321966, -0.027499, -0.017101, -0.171408, -0.112685, -0.190173, 0.055236, 0.129815, -0.167841, 0.39006, -0.431831, -0.390913, 0.405363, -0.639855, 0.066003, -0.47487, 0.113712, 0.113712, 0.113712, 0.139852, 0.139852, 0.113488, 0.137365, 0.128101, 0.162573, 0.152598, 0.152598, 0.152598, 0.179393, 0.439316]"
Brc1cccc(C2COc3c[nH]nc3N2)c1,"[-0.147669, 0.123171, -0.153331, -0.062026, -0.15254, 0.075871, 0.092221, 0.00967, -0.268371, 0.049351, -0.141584, -0.090575, -0.501552, 0.217455, -0.446685, -0.191394, 0.130576, 0.114791, 0.119597, 0.06451, 0.092901, 0.092901, 0.157358, 0.356531, 0.337957, 0.120863]"
COC(=O)c1cnc2c(OC(F)(F)F)cccn12,"[-0.128119, -0.228249, 0.577743, -0.6235, -0.121326, 0.055494, -0.496162, 0.219885, 0.196034, -0.364552, 0.967636, -0.249322, -0.249322, -0.249322, -0.197984, -0.114747, -0.018298, 0.067601, 0.115416, 0.115416, 0.115416, 0.148253, 0.170699, 0.153872, 0.137437]"
s1c2c(c(NCC[NH+](C)C)c(OC)cc2C)c(=O)c2c1cccc2,"[-0.034702, -0.032348, -0.182771, 0.155098, -0.346305, -0.013199, -0.074425, 0.07273, -0.243699, -0.245211, 0.155223, -0.179772, -0.141929, -0.261365, 0.104274, -0.362858, 0.412202, -0.536923, -0.076741, 0.048093, -0.14412, -0.060367, -0.110957, -0.08679, 0.267601, 0.09576, 0.086161, 0.126171, 0.130214, 0.337274, 0.152217, 0.135581, 0.140882, 0.139301, 0.147977, 0.142459, 0.103869, 0.104492, 0.114516, 0.1335, 0.117769, 0.111419, 0.127816, 0.127929, 0.118136, 0.116709, 0.10911]"
CC(=O)c1csc(NC(=O)c2cc3ncc(C(C)=O)c(C)n3n2)n1,"[-0.473038, 0.534257, -0.581654, 0.078529, -0.212803, 0.112718, 0.347165, -0.385853, 0.550588, -0.576104, 0.066921, -0.316398, 0.29606, -0.410227, 0.127267, -0.20022, 0.575263, -0.495587, -0.547065, 0.27348, -0.422148, 0.105728, -0.352821, -0.477524, 0.158816, 0.158816, 0.158816, 0.20107, 0.380237, 0.203345, 0.130443, 0.167783, 0.167783, 0.167783, 0.162858, 0.162858, 0.162858]"
Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1,"[-0.420789, 0.308841, -0.167942, 0.02752, -0.217212, -0.181311, 0.401182, -0.353095, -0.332419, 0.298287, 0.038303, 0.087958, -0.308276, 1.15855, -0.624648, -0.624648, -0.145561, -0.05531, -0.079742, -0.05779, -0.108893, 0.027658, -0.19768, 0.14861, 0.14861, 0.14861, 0.142045, 0.159332, 0.248317, 0.143969, 0.129593, 0.129008, 0.12892]"
BrCc1cc(Nc2nc3[nH]cnc3c(=O)[nH]2)ccc1,"[-0.214582, -0.111942, 0.115999, -0.25214, 0.2521, -0.404307, 0.562433, -0.56391, 0.339839, -0.299395, 0.194157, -0.510719, -0.110895, 0.554532, -0.69277, -0.451206, -0.200648, -0.069105, -0.171877, 0.132782, 0.132782, 0.14448, 0.36682, 0.388544, 0.142915, 0.389648, 0.110295, 0.113455, 0.112716]"
Brc1ccc(-c2occ(Cn3cnc(C=O)c3)n2)cc1,"[-0.137086, 0.122133, -0.139138, -0.083056, -0.01502, 0.355505, -0.160566, -0.050259, 0.137659, -0.091232, 0.050983, 0.130441, -0.507505, 0.040971, 0.327692, -0.547991, -0.086356, -0.511393, -0.083056, -0.139138, 0.139996, 0.122519, 0.169086, 0.137311, 0.137311, 0.159982, 0.075303, 0.182387, 0.122519, 0.139996]"
COC(OC)c1c(I)ccnc1Cl,"[-0.119735, -0.318483, 0.322925, -0.318483, -0.119735, -0.130262, 0.075195, -0.036633, -0.172137, 0.144749, -0.426439, 0.307099, -0.115922, 0.100132, 0.100132, 0.100132, 0.043257, 0.100132, 0.100132, 0.100132, 0.14983, 0.113982]"
COc1cc(C)ccc1OCC(=CC(=O)[O-])C(C)C,"[-0.132188, -0.201133, 0.155654, -0.290417, 0.164748, -0.37006, -0.190881, -0.192006, 0.126027, -0.264041, 0.019114, 0.067536, -0.363226, 0.764775, -0.83143, -0.838295, 0.090314, -0.357616, -0.357616, 0.106092, 0.106092, 0.106092, 0.128437, 0.116662, 0.116662, 0.116662, 0.111758, 0.127109, 0.073355, 0.073355, 0.143075, 0.054457, 0.103489, 0.103489, 0.103489, 0.103489, 0.103489, 0.103489]"
COc1ccccc1-c1nnc(SCC(=O)NC(F)(F)F)n1N,"[-0.13562, -0.209077, 0.233888, -0.232955, -0.051645, -0.130505, -0.087918, -0.113138, 0.230029, -0.365971, -0.378864, 0.156538, 0.013789, -0.319979, 0.664924, -0.603125, -0.618137, 0.952242, -0.258755, -0.258755, -0.258755, 0.110043, -0.521375, 0.113212, 0.113212, 0.113212, 0.138587, 0.118001, 0.115153, 0.117153, 0.18359, 0.18359, 0.320005, 0.333702, 0.333702]"
CNc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O,"[-0.15433, -0.378525, 0.460258, -0.590976, -0.069434, 0.52684, -0.707983, -0.359105, 0.255418, -0.431827, 0.271833, -0.202114, 0.231456, -0.366871, 0.135001, 0.083761, -0.633978, 0.135001, -0.626374, 0.142541, -0.624977, 0.100805, 0.100805, 0.100805, 0.340965, 0.400992, 0.124996, 0.097702, 0.055531, 0.062293, 0.062293, 0.44056, 0.055531, 0.442968, 0.075071, 0.44307]"
CS(=O)(=O)N1CCCc2sc(C(=O)NCC3CCCO3)nc21,"[-0.556995, 1.290373, -0.656713, -0.656713, -0.325345, -0.00263, -0.146651, -0.140236, -0.071025, 0.085637, 0.033796, 0.530001, -0.666773, -0.360844, -0.050165, 0.193528, -0.186528, -0.150949, 0.070391, -0.380669, -0.370449, 0.249507, 0.217154, 0.217154, 0.217154, 0.093204, 0.093204, 0.098085, 0.098085, 0.104518, 0.104518, 0.327483, 0.095874, 0.095874, 0.045147, 0.090992, 0.090992, 0.083429, 0.083429, 0.056579, 0.056579]"
COc1cc(C)c(C(C)(C)CC(=O)[O-])cc1OC,"[-0.123449, -0.239141, 0.161084, -0.297129, 0.12884, -0.366814, -0.013759, 0.232692, -0.385767, -0.385767, -0.33187, 0.75276, -0.860484, -0.831823, -0.259345, 0.130475, -0.284444, -0.123449, 0.103371, 0.103371, 0.103371, 0.126779, 0.116544, 0.116544, 0.116544, 0.109561, 0.109561, 0.109561, 0.109561, 0.109561, 0.109561, 0.106628, 0.106628, 0.130126, 0.103371, 0.103371, 0.103371]"
O=C([O-])c1nsc2c(Br)ccnc12,"[-0.779375, 0.695332, -0.777142, 0.085717, -0.386019, 0.168324, -0.089121, 0.121991, -0.06731, -0.162823, 0.126391, -0.380285, 0.168149, 0.165713, 0.110458]"
CCOC(=O)NC1OC(C(N)=O)C(O)C(O)C1O,"[-0.367138, 0.132157, -0.329362, 0.752437, -0.695451, -0.510459, 0.266702, -0.352872, 0.006377, 0.590379, -0.674601, -0.681835, 0.139258, -0.594555, 0.138869, -0.620913, 0.111334, -0.596428, 0.118716, 0.118716, 0.118716, 0.067775, 0.067775, 0.355334, 0.063034, 0.110864, 0.374884, 0.374884, 0.059423, 0.426421, 0.065525, 0.444281, 0.075494, 0.44426]"
Clc1c(Cl)cc2[nH]c(C3(C(F)(F)F)[NH2+]CC=C3)nc2c1,"[-0.112867, 0.084627, 0.091979, -0.108587, -0.22621, 0.167226, -0.317457, 0.28929, 0.01194, 0.698221, -0.222025, -0.209435, -0.22793, -0.225888, 0.000336, -0.063799, -0.207774, -0.487169, 0.160331, -0.206252, 0.176267, 0.38639, 0.373652, 0.371542, 0.141802, 0.138763, 0.1721, 0.185754, 0.16517]"
Oc1cc(O)c2c(c1)OC1(CC[NH2+]CC1)CC2O,"[-0.57136, 0.386839, -0.451476, 0.347331, -0.502042, -0.289718, 0.28477, -0.415944, -0.30694, 0.314249, -0.254329, 0.009237, -0.200739, 0.009237, -0.254329, -0.295814, 0.275278, -0.654271, 0.47854, 0.172773, 0.464492, 0.15096, 0.118185, 0.118185, 0.105878, 0.105878, 0.375314, 0.375314, 0.105878, 0.105878, 0.118185, 0.118185, 0.115032, 0.115032, 0.030795, 0.395511]"
CCOC(=O)c1cnnn1-c1ccc(C(=O)[O-])cc1,"[-0.364771, 0.125569, -0.270992, 0.58546, -0.575617, -0.05895, -0.025209, -0.281101, -0.149328, 0.141064, 0.12281, -0.148608, -0.092591, -0.043595, 0.703498, -0.821533, -0.821923, -0.092591, -0.148608, 0.120034, 0.120034, 0.120034, 0.075834, 0.075834, 0.176061, 0.140037, 0.124555, 0.124555, 0.140037]"
CC1=NC(CN2CNc3cccc(Cl)c3C2=O)N=C1,"[-0.415922, 0.347027, -0.513554, 0.228695, -0.058131, -0.211768, 0.133959, -0.395702, 0.271902, -0.238264, -0.026516, -0.234557, 0.179053, -0.134549, -0.250432, 0.52888, -0.646429, -0.407565, 0.053042, 0.148076, 0.148076, 0.148076, 0.118377, 0.099722, 0.099722, 0.059785, 0.059785, 0.372802, 0.136701, 0.120723, 0.130995, 0.147989]"
Clc1ccc(C(C2C(=O)CCCC2=O)C2C(=O)CCCC2=O)cc1,"[-0.150859, 0.155001, -0.155839, -0.103465, 0.032286, 0.013819, -0.270474, 0.531057, -0.534115, -0.279491, -0.093561, -0.279491, 0.531057, -0.534115, -0.270474, 0.531057, -0.534115, -0.279491, -0.093561, -0.279491, 0.531057, -0.534115, -0.103465, -0.155839, 0.137696, 0.116584, 0.06791, 0.149152, 0.13606, 0.13606, 0.090844, 0.090844, 0.13606, 0.13606, 0.149152, 0.13606, 0.13606, 0.090844, 0.090844, 0.13606, 0.13606, 0.116584, 0.137696]"
OC(c1ccsc1)(c1ccsc1)[C@@H]1C[N@@H+]2CC[C@H]1CC2,"[-0.558265, 0.272881, -0.000195, -0.159608, -0.193712, 0.087204, -0.238122, -0.000195, -0.159608, -0.193712, 0.087204, -0.238122, -0.100466, -0.052054, -0.004381, -0.021306, -0.180032, 0.010085, -0.180032, -0.021306, 0.41654, 0.133924, 0.161053, 0.168824, 0.133924, 0.161053, 0.168824, 0.091102, 0.104635, 0.104635, 0.349412, 0.104166, 0.104166, 0.090529, 0.090529, 0.071035, 0.090529, 0.090529, 0.104166, 0.104166]"
O=C(N1C(C(=O)OCC)CCCC1)C(=O)C(CC)(C)C,"[-0.593261, 0.409476, -0.149596, -0.019612, 0.585039, -0.591324, -0.289281, 0.122911, -0.3644, -0.16131, -0.111741, -0.147234, -0.030968, 0.342256, -0.454625, 0.12497, -0.111923, -0.320315, -0.377955, -0.389441, 0.104749, 0.074908, 0.074433, 0.118237, 0.122106, 0.118096, 0.11034, 0.095075, 0.085885, 0.079103, 0.091152, 0.077007, 0.087175, 0.096328, 0.071513, 0.081335, 0.110562, 0.105762, 0.104654, 0.120036, 0.123169, 0.11266, 0.119456, 0.131721, 0.112872]"
CC1(C)CC[NH+](Cc2ccccc2)CC2(CC[NH2+]C2)C1,"[-0.392979, 0.23151, -0.392979, -0.214326, -0.034247, 0.002857, -0.095449, 0.064058, -0.149941, -0.091976, -0.09272, -0.091976, -0.149941, -0.121439, 0.127571, -0.207117, 0.0003, -0.191282, -0.083166, -0.265296, 0.112408, 0.112408, 0.112408, 0.112408, 0.112408, 0.112408, 0.10589, 0.10589, 0.1092, 0.1092, 0.292772, 0.13673, 0.13673, 0.126084, 0.111351, 0.107946, 0.111351, 0.126084, 0.133771, 0.133771, 0.105277, 0.105277, 0.104802, 0.104802, 0.378272, 0.378272, 0.126934, 0.126934, 0.098377, 0.098377]"
CC(=O)N(Cc1ccccc1)c1nc2ccccc2[nH]c1=O,"[-0.486101, 0.623729, -0.628441, -0.219593, -0.057269, 0.066979, -0.14159, -0.094396, -0.104176, -0.094536, -0.152565, 0.221351, -0.344569, 0.128671, -0.149895, -0.110846, -0.070247, -0.192509, 0.173778, -0.346797, 0.48111, -0.642511, 0.158941, 0.160749, 0.167752, 0.098643, 0.112723, 0.099626, 0.109149, 0.105738, 0.107821, 0.112671, 0.132255, 0.116118, 0.117191, 0.141146, 0.399903]"
CCCc1oc(-c2ccc(OC)c(OC)c2)cc1C#N,"[-0.32624, -0.061632, -0.217436, 0.248193, -0.171621, 0.185205, 0.011057, -0.133083, -0.212613, 0.149121, -0.185533, -0.135868, 0.150802, -0.244553, -0.126881, -0.235883, -0.269104, -0.111652, 0.3604, -0.54468, 0.102702, 0.102702, 0.102702, 0.072845, 0.072845, 0.115556, 0.115556, 0.119706, 0.132006, 0.102571, 0.102571, 0.102571, 0.102571, 0.102571, 0.102571, 0.140616, 0.179338]"
Cc1sc(C(=O)[O-])c(N)c1-c1ccc(F)cc1,"[-0.35495, 0.08233, -0.040097, -0.335832, 0.694992, -0.814317, -0.852392, 0.270444, -0.629072, -0.138537, 0.07654, -0.103048, -0.23437, 0.296286, -0.173911, -0.23437, -0.103048, 0.129337, 0.129337, 0.129337, 0.337507, 0.337507, 0.117043, 0.148119, 0.148119, 0.117043]"
CC(=O)OCc1cc2c(=O)n(C)c(=O)n(C)c2n1C1CCO1,"[-0.51826, 0.724881, -0.634486, -0.290153, 0.00343, 0.083907, -0.228455, -0.242683, 0.530155, -0.646342, -0.175899, -0.204328, 0.595332, -0.657489, -0.117922, -0.217212, 0.249025, -0.110501, 0.297401, -0.278384, 0.069396, -0.368105, 0.170849, 0.170849, 0.170849, 0.111524, 0.111524, 0.164048, 0.123638, 0.123638, 0.123638, 0.124451, 0.124451, 0.124451, 0.074242, 0.125451, 0.125451, 0.083817, 0.083817]"
O=C1Cn2c(nc(=O)c3ccccc23)C1c1nc2ccccc2s1,"[-0.462078, 0.519747, -0.194952, -0.063415, 0.392746, -0.605475, 0.586995, -0.666342, -0.139101, -0.068076, -0.103359, -0.040501, -0.188106, 0.188428, -0.275732, 0.221506, -0.429661, 0.183893, -0.153777, -0.093903, -0.088681, -0.128169, -0.006788, 0.001608, 0.179934, 0.179934, 0.121573, 0.124189, 0.125729, 0.153249, 0.232163, 0.132057, 0.114179, 0.117538, 0.132646]"
COC(=O)c1ccccc1OC(=O)OCC(C)C,"[-0.127426, -0.239826, 0.598927, -0.556754, -0.180308, -0.066089, -0.108785, -0.032958, -0.202148, 0.274864, -0.33511, 0.80311, -0.655807, -0.323031, 0.046362, 0.097479, -0.363518, -0.36549, 0.121729, 0.108658, 0.111352, 0.126909, 0.123308, 0.118506, 0.157753, 0.084241, 0.078853, 0.058658, 0.103576, 0.110482, 0.107229, 0.106105, 0.108836, 0.110315]"
CC(C)n1cnc2c1C(CO)N(C(=O)OC(C)(C)C)CC2,"[-0.39058, 0.20706, -0.39058, -0.027903, 0.100315, -0.590615, 0.137108, -0.025501, 0.038193, 0.065014, -0.615719, -0.266222, 0.701896, -0.650361, -0.347336, 0.453238, -0.431378, -0.431378, -0.431378, -0.019761, -0.195283, 0.121431, 0.121431, 0.121431, 0.07484, 0.121431, 0.121431, 0.121431, 0.131366, 0.085677, 0.071634, 0.071634, 0.420379, 0.12643, 0.12643, 0.12643, 0.12643, 0.12643, 0.12643, 0.12643, 0.12643, 0.12643, 0.091257, 0.091257, 0.103333, 0.103333]"
Clc1cc(N=CC2=C3N(C(=O)C(C([O-])=O)=CN3)[C@@H](C)CC2)ccc1,"[-0.156821, 0.174167, -0.271384, 0.246157, -0.44582, 0.127453, -0.191247, 0.286047, -0.178208, 0.527432, -0.645437, -0.328746, 0.74601, -0.821839, -0.819955, 0.127967, -0.304148, 0.178635, -0.388467, -0.186751, -0.12139, -0.207436, -0.055615, -0.20615, 0.147227, 0.092115, 0.164542, 0.371623, 0.069399, 0.118635, 0.11952, 0.127314, 0.090174, 0.100393, 0.074295, 0.070897, 0.121464, 0.115522, 0.132427]"
CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C,"[-0.508197, 0.702345, -0.630281, -0.427843, 0.458466, -0.500837, 0.27988, -0.455534, 0.298175, -0.256336, 0.140791, 0.027587, -0.109118, -0.152258, 0.158807, -0.144169, -0.152258, -0.109118, -0.329035, 0.044304, 0.347783, -0.413682, -0.413682, -0.413682, 0.169165, 0.169165, 0.169165, 0.296486, 0.095295, 0.129373, 0.144048, 0.144048, 0.129373, 0.123531, 0.123531, 0.123531, 0.123531, 0.123531, 0.123531, 0.123531, 0.123531, 0.123531]"
CCn1nc2nc(SCC(=O)[O-])cc(C(F)F)c2c1C,"[-0.3514, 0.001568, 0.17183, -0.526171, 0.322158, -0.488086, 0.259818, -0.08843, -0.301809, 0.759249, -0.823554, -0.825948, -0.226052, 0.037585, 0.412125, -0.22299, -0.22299, -0.160768, 0.173078, -0.403541, 0.120173, 0.120173, 0.120173, 0.100618, 0.100618, 0.139763, 0.139763, 0.148172, 0.080013, 0.144955, 0.144955, 0.144955]"
ClC(F)(F)C(O)(NN=C1CCCC1)C(Cl)(F)F,"[-0.157133, 0.50896, -0.187093, -0.187093, 0.147036, -0.558618, -0.308358, -0.328581, 0.27412, -0.204967, -0.108961, -0.108961, -0.204967, 0.50896, -0.157133, -0.187093, -0.187093, 0.465639, 0.286752, 0.103442, 0.103442, 0.070204, 0.070204, 0.070204, 0.070204, 0.103442, 0.103442]"
Cc1nc(C)c(-c2nc3c(C(C)(C)C)nn(C)c3[nH]2)nc1C,"[-0.402071, 0.243723, -0.447126, 0.270984, -0.398799, 0.059555, 0.266803, -0.42424, -0.00558, 0.11315, 0.23119, -0.377975, -0.377975, -0.377975, -0.450388, 0.084004, -0.24263, 0.181772, -0.339894, -0.37871, 0.232284, -0.399835, 0.134318, 0.134318, 0.134318, 0.128692, 0.128692, 0.128692, 0.110322, 0.110322, 0.110322, 0.110322, 0.110322, 0.110322, 0.110322, 0.110322, 0.110322, 0.126029, 0.126029, 0.126029, 0.378998, 0.133574, 0.133574, 0.133574]"
Nc1c2c(n3ccccc13)C[NH+](Cc1ccccc1)CC2,"[-0.721183, 0.095178, -0.122274, 0.004909, 0.032417, -0.038957, -0.171076, -0.131203, -0.153283, 0.01003, -0.076184, 0.002362, -0.096971, 0.062634, -0.147634, -0.091297, -0.095968, -0.091297, -0.147634, -0.035869, -0.141864, 0.343232, 0.343232, 0.13566, 0.1218, 0.109214, 0.129196, 0.133379, 0.133379, 0.318389, 0.134269, 0.134269, 0.124925, 0.110253, 0.10747, 0.110253, 0.124925, 0.114525, 0.114525, 0.106136, 0.106136]"
[NH3+]C(CCc1ccccc1)c1cnc2ccccc2n1,"[-0.459479, 0.132314, -0.178923, -0.179094, 0.10765, -0.163042, -0.098202, -0.119812, -0.094697, -0.162968, 0.175994, 0.046028, -0.364332, 0.165548, -0.159202, -0.073232, -0.072971, -0.163369, 0.170099, -0.36234, 0.400788, 0.395663, 0.39022, 0.122347, 0.113333, 0.087334, 0.09678, 0.09259, 0.111633, 0.10568, 0.106857, 0.103629, 0.110992, 0.123661, 0.124781, 0.119936, 0.120926, 0.12688]"
S=c1sc(SC(C([O-])=O)C)c(SC(C([O-])=O)C)s1,"[-0.403339, 0.04222, 0.154641, -0.066281, -0.042887, -0.077595, 0.712955, -0.79898, -0.824617, -0.342949, -0.067712, -0.043596, -0.071034, 0.707543, -0.798839, -0.824611, -0.345303, 0.154692, 0.108653, 0.118789, 0.12627, 0.114719, 0.108408, 0.117948, 0.127604, 0.113302]"
COc1cc(C)c(S(=O)(=O)NC2CCCC2)c(C)c1N,"[-0.133201, -0.194476, 0.188488, -0.299175, 0.179754, -0.376076, -0.279805, 1.228699, -0.666918, -0.647763, -0.612245, 0.200839, -0.178691, -0.115417, -0.109699, -0.189256, 0.086144, -0.366624, 0.111883, -0.697518, 0.109537, 0.109537, 0.109537, 0.140299, 0.122904, 0.122904, 0.122904, 0.348143, 0.048737, 0.08071, 0.08071, 0.065192, 0.065192, 0.065192, 0.065192, 0.08071, 0.08071, 0.128313, 0.128313, 0.128313, 0.334001, 0.334001]"
CC(=O)c1sc2nc(C)c(Br)n2c1N,"[-0.460489, 0.532245, -0.614862, -0.336907, 0.039324, 0.256587, -0.535657, 0.219373, -0.379508, 0.003884, -0.021783, -0.120358, 0.428422, -0.594811, 0.148823, 0.148823, 0.148823, 0.134528, 0.134528, 0.134528, 0.367244, 0.367244]"
Cn1c(SCC(=O)C(C)(C)C)nnc1C1COc2ccccc2O1,"[-0.230679, 0.00558, 0.205424, -0.015392, -0.288279, 0.493011, -0.518356, 0.157991, -0.379214, -0.380433, -0.380639, -0.371378, -0.358977, 0.214606, 0.084732, 0.001167, -0.256251, 0.142371, -0.201807, -0.112013, -0.112497, -0.199427, 0.147689, -0.27297, 0.140531, 0.140531, 0.140531, 0.161503, 0.161503, 0.11934, 0.11934, 0.11934, 0.11934, 0.11934, 0.11934, 0.11934, 0.11934, 0.11934, 0.111205, 0.099701, 0.099701, 0.138284, 0.109533, 0.109533, 0.13912]"
O=c1n([C@H](C2CC2)C)nc(C)nc1Nc1c(C)cc(OC)cc1C,"[-0.638983, 0.370435, 0.048455, 0.145584, -0.061187, -0.233302, -0.233302, -0.382042, -0.363059, 0.416458, -0.424867, -0.52703, 0.309142, -0.323207, 0.048713, 0.117403, -0.360898, -0.30615, 0.27552, -0.246639, -0.128486, -0.30615, 0.117403, -0.360898, 0.066807, 0.085812, 0.112452, 0.112452, 0.112452, 0.112452, 0.122035, 0.122035, 0.122035, 0.140135, 0.140135, 0.140135, 0.337678, 0.122728, 0.122728, 0.122728, 0.132194, 0.106573, 0.106573, 0.106573, 0.132194, 0.122728, 0.122728, 0.122728]"
CC(O)(c1ccccc1)C1(O)CCc2ccccc2C1=O,"[-0.434484, 0.282627, -0.61458, 0.012142, -0.13101, -0.101166, -0.101922, -0.101166, -0.13101, 0.170439, -0.598734, -0.190484, -0.168895, 0.108005, -0.15765, -0.062381, -0.104607, -0.091684, -0.092056, 0.409682, -0.536694, 0.129153, 0.129153, 0.129153, 0.442146, 0.109535, 0.10868, 0.104313, 0.10868, 0.109535, 0.400552, 0.09944, 0.09944, 0.101437, 0.101437, 0.119633, 0.112737, 0.112245, 0.118356]"
CC(=O)NC(c1ccccc1Cl)n1nc2ccccc2n1,"[-0.498166, 0.691887, -0.688392, -0.47037, 0.176495, -0.048198, -0.113222, -0.099606, -0.065577, -0.159201, 0.116354, -0.095076, 0.246971, -0.380115, 0.132071, -0.151209, -0.090987, -0.090987, -0.151209, 0.132071, -0.380115, 0.168882, 0.168882, 0.168882, 0.343772, 0.123129, 0.138338, 0.118194, 0.121303, 0.141111, 0.130427, 0.116618, 0.116618, 0.130427]"
S(=O)(=O)(N[O-])c1ccc(-c2c(-c3ccccc3)noc2C)cc1,"[1.146805, -0.688852, -0.695162, -0.366443, -0.798163, -0.114829, -0.068032, -0.127154, 0.122226, -0.185179, 0.160338, 0.036705, -0.117119, -0.09339, -0.093379, -0.089426, -0.122421, -0.347996, -0.081109, 0.290413, -0.416163, -0.120553, -0.079054, 0.318905, 0.129816, 0.132616, 0.1097, 0.114835, 0.111775, 0.111044, 0.112164, 0.151833, 0.151865, 0.155417, 0.129015, 0.118949]"
Nc1cc(=O)[nH]c(SCc2nc3ccccn3c2Cl)n1,"[-0.645817, 0.52455, -0.524839, 0.606847, -0.752281, -0.405296, 0.387097, -0.076926, -0.17947, 0.156869, -0.581143, 0.309716, -0.193801, -0.060785, -0.156577, -0.003443, 0.002678, 0.038802, -0.049178, -0.53755, 0.378389, 0.385872, 0.169037, 0.38354, 0.140388, 0.122835, 0.150579, 0.12822, 0.138593, 0.143094]"
Cc1ccc(C2(c3ccc(C)o3)C(=O)Nc3ccccc32)o1,"[-0.410199, 0.28896, -0.285297, -0.238244, 0.16946, -0.114234, 0.16946, -0.238244, -0.285297, 0.28896, -0.410199, -0.212365, 0.566401, -0.622231, -0.400945, 0.195882, -0.202185, -0.083063, -0.130264, -0.110759, -0.034797, -0.212365, 0.137226, 0.137226, 0.137226, 0.15913, 0.153261, 0.153261, 0.15913, 0.137226, 0.137226, 0.137226, 0.389406, 0.136131, 0.110041, 0.109111, 0.118737]"
CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+]1CC=CC1CO,"[-0.328663, -0.066073, -0.154342, -0.032542, -0.079322, -0.231192, 0.471994, -0.622443, 0.039601, -0.548465, 0.305888, -0.197521, -0.055851, -0.151221, -0.00607, 0.014926, 0.000363, -0.114195, -0.026103, -0.031243, -0.113628, -0.179007, 0.087717, 0.057208, -0.597933, 0.099143, 0.099143, 0.099143, 0.065755, 0.065755, 0.078957, 0.078957, 0.081836, 0.081836, 0.119156, 0.119156, 0.119156, 0.159049, 0.130924, 0.142354, 0.14722, 0.159544, 0.159544, 0.305879, 0.112177, 0.112177, 0.143988, 0.161226, 0.118819, 0.081353, 0.081353, 0.43452]"
CCCn1c(=C(C#N)C#N)sc(=Cc2c(C)nn(C)c2C)c1=O,"[-0.325881, -0.096572, -0.004584, -0.118599, 0.168056, -0.156445, 0.324997, -0.495212, 0.324997, -0.495212, 0.062241, -0.134146, -0.014726, -0.154969, 0.228477, -0.387044, -0.488591, 0.186391, -0.249389, 0.163419, -0.390823, 0.509909, -0.501443, 0.104723, 0.104723, 0.104723, 0.082811, 0.082811, 0.100837, 0.100837, 0.142858, 0.131942, 0.131942, 0.131942, 0.132184, 0.132184, 0.132184, 0.142816, 0.142816, 0.142816]"
Cn1ncc2c1NC(=O)CC2c1ccc(-c2ccccc2)o1,"[-0.249587, 0.158973, -0.470849, -0.037222, -0.140372, 0.204044, -0.410187, 0.643716, -0.676871, -0.306046, -0.006455, 0.207967, -0.244746, -0.232566, 0.161357, 0.021601, -0.137034, -0.098135, -0.112188, -0.098135, -0.137034, -0.203705, 0.133801, 0.133801, 0.133801, 0.137577, 0.382595, 0.142367, 0.142367, 0.100122, 0.154204, 0.153115, 0.112537, 0.109358, 0.105934, 0.109358, 0.112537]"
CCOc1c(O)c(Cl)cc2c1OC(C)(C)CC2=O,"[-0.36682, 0.11822, -0.288052, 0.021942, 0.210941, -0.469755, 0.002815, -0.099173, -0.115504, -0.188316, 0.192781, -0.270439, 0.407777, -0.429318, -0.429318, -0.366493, 0.518882, -0.598329, 0.118071, 0.118071, 0.118071, 0.061027, 0.061027, 0.452153, 0.135431, 0.131185, 0.131185, 0.131185, 0.131185, 0.131185, 0.131185, 0.148597, 0.148597]"
OC1CC[NH+](Cc2nc(-c3cccnc3Cl)no2)C2CCCCC12,"[-0.656942, 0.251412, -0.231568, -0.035131, -0.021052, -0.167019, 0.409745, -0.490055, 0.329848, -0.078965, -0.031352, -0.13708, 0.139373, -0.417272, 0.284393, -0.099434, -0.279814, -0.06668, 0.097441, -0.193755, -0.116139, -0.128509, -0.147333, -0.09474, 0.450012, 0.037816, 0.11092, 0.11092, 0.109052, 0.109052, 0.329557, 0.186006, 0.186006, 0.151448, 0.139565, 0.113286, 0.106664, 0.100178, 0.100178, 0.077026, 0.077026, 0.074356, 0.074356, 0.077096, 0.077096, 0.083012]"
S1C(C#N)(C(=O)NC(C)C)SCC([NH+](C)C)C1,"[-0.02287, -0.069202, 0.299374, -0.473747, 0.545865, -0.615477, -0.425773, 0.275586, -0.39143, -0.386837, -0.027064, -0.22297, 0.115753, 0.052864, -0.255581, -0.249808, -0.228289, 0.324482, 0.050917, 0.117507, 0.120995, 0.113634, 0.123214, 0.116512, 0.12413, 0.144231, 0.170912, 0.110906, 0.338431, 0.155179, 0.143199, 0.156267, 0.139691, 0.160257, 0.154954, 0.169242, 0.144943]"
CN(C)c1nccc2c(N)ccc(Br)c12,"[-0.215966, -0.149177, -0.215792, 0.322831, -0.444792, 0.07072, -0.186304, 0.008987, 0.258156, -0.693079, -0.216479, -0.12677, 0.051117, -0.17721, -0.075472, 0.069592, 0.104416, 0.104722, 0.100348, 0.083586, 0.106076, 0.094465, 0.139228, 0.365691, 0.360113, 0.137249, 0.123742]"
Cc1cc(Br)cn(CC(C)(C)[NH3+])c1=O,"[-0.355114, 0.029189, -0.133856, 0.029794, -0.118341, -0.040647, -0.025635, -0.146093, 0.372949, -0.435526, -0.435526, -0.534032, 0.434045, -0.653115, 0.125279, 0.125279, 0.125279, 0.14795, 0.158736, 0.131987, 0.131987, 0.136644, 0.136644, 0.136644, 0.136644, 0.136644, 0.136644, 0.415184, 0.415184, 0.415184]"
C=CC[C@H](C(=O)N[C@@H](C)c1ccccc1)[NH+]1CCOCC1,"[-0.347544, -0.02458, -0.176989, -0.02628, 0.534404, -0.625035, -0.423545, 0.183025, -0.390706, 0.040804, -0.143972, -0.094895, -0.106661, -0.094895, -0.143972, -0.011988, -0.08107, 0.049914, -0.324243, 0.049914, -0.08107, 0.137561, 0.137561, 0.109332, 0.123144, 0.123144, 0.153806, 0.343502, 0.060117, 0.11946, 0.11946, 0.11946, 0.114076, 0.107913, 0.106887, 0.107913, 0.114076, 0.321777, 0.12341, 0.12341, 0.081638, 0.081638, 0.081638, 0.081638, 0.12341, 0.12341]"
CC(C)(c1ccccc1)C([NH3+])c1ccc(F)cc1F,"[-0.404438, 0.138635, -0.398168, 0.042415, -0.1421, -0.095459, -0.1083, -0.094614, -0.143191, 0.110916, -0.466861, -0.116141, -0.08127, -0.251912, 0.334397, -0.161274, -0.365995, 0.291362, -0.146406, 0.123385, 0.123385, 0.123385, 0.123385, 0.123385, 0.123385, 0.110408, 0.104, 0.104819, 0.104, 0.110408, 0.102872, 0.397652, 0.397652, 0.397652, 0.144004, 0.152202, 0.192423]"
COC(=O)C=C1CC(=O)n2nc(C)c(-c3ccc(OC)cc3)c2N1,"[-0.12305, -0.282717, 0.64322, -0.644772, -0.479242, 0.366913, -0.363398, 0.590064, -0.584645, -0.018863, -0.468343, 0.285597, -0.388228, -0.202664, 0.067325, -0.10964, -0.227263, 0.262699, -0.249131, -0.131561, -0.227263, -0.10964, 0.247735, -0.328518, 0.107365, 0.107365, 0.107365, 0.170737, 0.186175, 0.186175, 0.142129, 0.142129, 0.142129, 0.115381, 0.132118, 0.106921, 0.106921, 0.106921, 0.132118, 0.115381, 0.368054]"
Cn1nc(-c2cccs2)cc1C(=O)Nc1ncc[nH]1,"[-0.262721, 0.23946, -0.398777, 0.166382, -0.037819, -0.149454, -0.118378, -0.189836, 0.067356, -0.285837, -0.040612, 0.560222, -0.613814, -0.439148, 0.501388, -0.595686, -0.064325, -0.065733, -0.309204, 0.133585, 0.133585, 0.133585, 0.126075, 0.135546, 0.16487, 0.184779, 0.371496, 0.127985, 0.138433, 0.386596]"
Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2C,"[-0.441091, 0.487922, -0.490554, 0.096563, 0.601518, -0.671553, -0.685353, -0.012436, 0.317954, -0.474952, -0.217619, 0.170824, -0.136957, -0.217865, 0.299524, -0.167216, -0.216452, -0.136141, 0.595791, -0.616009, -0.102935, -0.201134, 0.145256, 0.145256, 0.145256, 0.403375, 0.403375, 0.139913, 0.157874, 0.157874, 0.139913, 0.126693, 0.126693, 0.126693]"
[NH3+]CC(O)CNc1cc(C(F)(F)F)ccc1Cl,"[-0.448659, -0.019915, 0.200852, -0.610342, -0.070419, -0.368855, 0.196011, -0.202736, -0.12434, 0.767677, -0.25859, -0.25859, -0.25859, -0.131881, -0.13895, 0.045616, -0.112851, 0.402565, 0.402565, 0.402565, 0.106577, 0.106577, 0.047897, 0.418376, 0.076777, 0.076777, 0.337473, 0.153793, 0.12725, 0.135371]"
[NH3+]Cc1ccc(N2CC=C(c3ccccc3)CC2)o1,"[-0.428155, -0.020832, 0.120526, -0.218409, -0.35619, 0.311095, -0.203722, -0.0016, -0.197328, 0.047536, 0.067059, -0.150629, -0.097138, -0.11273, -0.094919, -0.154462, -0.182118, -0.010615, -0.224084, 0.396604, 0.387102, 0.392775, 0.127083, 0.117937, 0.159115, 0.155259, 0.07266, 0.088585, 0.117679, 0.107041, 0.106471, 0.10584, 0.106407, 0.112803, 0.097017, 0.09707, 0.094075, 0.065193]"
CC(C)(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1,"[-0.377447, 0.148887, -0.377447, -0.377447, 0.538625, -0.686547, -0.40394, 0.011433, 0.001979, -0.372436, 0.48886, -0.639024, 0.303419, -0.480614, 0.244837, -0.166837, -0.052264, -0.096809, -0.074183, -0.143626, 0.578307, -0.652669, -0.373921, 0.11457, 0.11457, 0.11457, 0.11457, 0.11457, 0.11457, 0.11457, 0.11457, 0.11457, 0.33974, 0.081921, 0.081921, 0.091004, 0.091004, 0.366623, 0.13265, 0.122466, 0.122672, 0.115033, 0.382703]"
CCc1ccsc1C(=O)NC1CCCc2[nH]c(=O)c(C(N)=O)cc21,"[-0.320498, -0.112792, 0.100812, -0.180756, -0.174388, 0.084149, -0.208663, 0.579056, -0.680401, -0.421348, 0.159322, -0.187383, -0.113558, -0.210055, 0.274378, -0.35753, 0.548826, -0.677573, -0.254657, 0.635802, -0.672487, -0.734686, -0.009182, -0.109128, 0.103306, 0.103306, 0.103306, 0.08754, 0.08754, 0.139903, 0.167109, 0.34519, 0.073236, 0.094517, 0.094517, 0.085012, 0.085012, 0.117869, 0.117869, 0.391004, 0.366901, 0.366901, 0.112702]"
CCCN(C(=O)CC)C1CCc2nc(NC(=O)CC)sc2C1,"[-0.3216, -0.110184, -0.028107, -0.209789, 0.546828, -0.679578, -0.210896, -0.302759, 0.132385, -0.176973, -0.165437, 0.180525, -0.538068, 0.336702, -0.421058, 0.63043, -0.639384, -0.230889, -0.30076, -0.010975, -0.055908, -0.195157, 0.102706, 0.102706, 0.102706, 0.074982, 0.074982, 0.079646, 0.079646, 0.114066, 0.114066, 0.103256, 0.103256, 0.103256, 0.064767, 0.091687, 0.091687, 0.099112, 0.099112, 0.38242, 0.127863, 0.127863, 0.107752, 0.107752, 0.107752, 0.103805, 0.103805]"
Cc1cc(-c2ccncc2)c(C#N)c(S(C)=O)n1,"[-0.424353, 0.375487, -0.228219, 0.11639, 0.09444, -0.177029, 0.115979, -0.420271, 0.115979, -0.177029, -0.064111, 0.32799, -0.492286, 0.112486, 0.627052, -0.467367, -0.707659, -0.374992, 0.146156, 0.146156, 0.146156, 0.175286, 0.146782, 0.099449, 0.099449, 0.146782, 0.180433, 0.180433, 0.180433]"
N#CCc1cnc2scc(-c3ccc(F)cc3)n12,"[-0.534715, 0.405791, -0.226741, 0.106368, -0.084423, -0.53103, 0.228709, 0.081938, -0.276158, 0.143988, 0.01397, -0.093394, -0.22224, 0.304805, -0.165668, -0.22224, -0.093394, -0.071495, 0.165653, 0.165653, 0.136935, 0.207039, 0.129348, 0.150977, 0.150977, 0.129348]"
COC(=O)c1sc(C)c(Br)c1O,"[-0.130761, -0.246619, 0.627035, -0.646464, -0.310708, 0.07286, 0.10853, -0.364013, -0.126267, -0.042798, 0.316281, -0.470536, 0.109175, 0.10918, 0.120082, 0.14212, 0.147869, 0.141419, 0.443616]"
O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCc1ccccc1,"[-0.658441, 0.559357, -0.085642, -0.254224, 0.597868, -0.551634, 0.005444, -0.202867, -0.192218, 0.51994, -0.661975, -0.071262, -0.083725, -0.073394, -0.052702, -0.118833, 0.047824, -0.411119, -0.019195, 0.074306, -0.150852, -0.093515, -0.107526, -0.092302, -0.155643, 0.144387, 0.144387, 0.375459, 0.122363, 0.122259, 0.12717, 0.112954, 0.353911, 0.085422, 0.085422, 0.117203, 0.10814, 0.107908, 0.10814, 0.117203]"
Brc1cc2[nH]cc(CC(=O)CNO)c2cc1,"[-0.16994, 0.113788, -0.249364, 0.182062, -0.27695, -0.062496, -0.041745, -0.291829, 0.537818, -0.536471, -0.172559, -0.252435, -0.520489, -0.05713, -0.111001, -0.187664, 0.149839, 0.36324, 0.13176, 0.144048, 0.144048, 0.115048, 0.115048, 0.25739, 0.435137, 0.118974, 0.121872]"
C=CCS(=O)(=O)N1CCC(C(=O)[O-])(n2cnc3ccccc23)CC1,"[-0.309681, -0.012927, -0.328399, 1.190156, -0.655572, -0.655572, -0.327478, 0.003812, -0.214671, 0.105464, 0.651439, -0.798842, -0.766505, -0.085847, 0.15832, -0.578777, 0.159233, -0.166021, -0.11514, -0.103253, -0.173618, 0.084581, -0.214671, 0.003812, 0.146696, 0.146696, 0.104809, 0.17984, 0.17984, 0.082535, 0.082535, 0.111986, 0.111986, 0.144967, 0.125074, 0.109281, 0.112164, 0.122705, 0.111986, 0.111986, 0.082535, 0.082535]"
S1(=O)(=O)C2=C(C(=O)c3c(c(CC[NH3+])cn3C)C2=O)NC=C1,"[1.188956, -0.705789, -0.703638, -0.354308, 0.187923, 0.35407, -0.461243, -0.035389, -0.165764, 0.052978, -0.196396, 0.048273, -0.447124, -0.095721, 0.120598, -0.240132, 0.474066, -0.514624, -0.240113, 0.137155, -0.386877, 0.116187, 0.115251, 0.1034, 0.09262, 0.402726, 0.413881, 0.362529, 0.181119, 0.130634, 0.145243, 0.130631, 0.374907, 0.180121, 0.233849]"
O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CCCC1,"[-0.701789, 0.495193, -0.017877, -0.116636, -0.111162, -0.028289, 0.089542, -0.083512, -0.034465, 0.281981, -0.502978, 0.225201, -0.183123, -0.202251, -0.103405, -0.152646, -0.123327, -0.01613, -0.135019, -0.135019, -0.01613, 0.131402, 0.115811, 0.132841, 0.105866, 0.105866, 0.079052, 0.079052, 0.094196, 0.094196, 0.074169, 0.074169, 0.084221, 0.084221, 0.084221, 0.084221, 0.074169, 0.074169]"
Cn1ncc(N2C[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)c(Br)c1=O,"[-0.243694, 0.110292, -0.249139, -0.055693, 0.169063, -0.103009, -0.058357, 0.034055, -0.192959, 0.047542, -0.194437, 0.047542, -0.192959, -0.212879, 0.132515, -0.212879, -0.187746, -0.053957, 0.432558, -0.696276, 0.128506, 0.128506, 0.128506, 0.130618, 0.078062, 0.078062, 0.06428, 0.076052, 0.076052, 0.051115, 0.074446, 0.074446, 0.051115, 0.076052, 0.076052, 0.084406, 0.084406, 0.050919, 0.084406, 0.084406]"
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(n(C)c(/C=C/CO)c2CO)C(=O)C=C1N1[C@@H](C)C1,"[-0.471498, 0.417593, -0.184679, -0.030602, 0.091402, -0.235195, 0.088581, -0.175475, -0.09855, 0.135868, -0.644224, -0.051195, 0.111642, -0.610078, 0.442668, -0.573301, -0.333928, 0.136935, -0.20146, 0.126687, -0.3671, -0.160778, 0.130199, 0.125077, 0.132378, 0.134027, 0.118504, 0.06248, 0.076979, 0.440858, 0.062443, 0.07778, 0.378584, 0.151993, 0.0848, 0.114275, 0.12247, 0.119795, 0.127967, 0.126079]"
Cn1nc2n(c1=O)CCN(S(=O)(=O)C1Cc3ccccc3C1)C2,"[-0.23337, 0.010112, -0.448213, 0.312209, -0.181656, 0.555207, -0.665152, -0.015205, -0.042871, -0.303231, 1.149167, -0.622507, -0.622507, -0.136083, -0.17771, 0.063167, -0.151503, -0.110789, -0.110789, -0.151503, 0.063167, -0.17771, -0.091299, 0.127345, 0.127345, 0.127345, 0.106395, 0.106395, 0.104687, 0.104687, 0.15279, 0.107902, 0.107902, 0.115198, 0.107689, 0.107689, 0.115198, 0.107902, 0.107902, 0.127352, 0.127352]"
OC(c1cc(F)cc(F)c1)C1(c2ccccc2)CC1,"[-0.61016, 0.193991, 0.10863, -0.302833, 0.337213, -0.162754, -0.381776, 0.337213, -0.162754, -0.302833, 0.039368, 0.054168, -0.145367, -0.098336, -0.112961, -0.098336, -0.145367, -0.248057, -0.248057, 0.429332, 0.047144, 0.140653, 0.185816, 0.140653, 0.111141, 0.105625, 0.104122, 0.105625, 0.111141, 0.116939, 0.116939, 0.116939, 0.116939]"
Fc1c(F)c(F)c2c([nH]c(O)c(N=O)c2=O)c1F,"[-0.085635, 0.123893, 0.072404, -0.091791, 0.215201, -0.100233, -0.205547, 0.145294, -0.328998, 0.512417, -0.449479, -0.197373, 0.02372, -0.323189, 0.444734, -0.593117, 0.097385, -0.096726, 0.408946, 0.428097]"
CC1Oc2ccc(-c3coc(N)n3)cc2N(C)C1=O,"[-0.385961, 0.13886, -0.276094, 0.168093, -0.195246, -0.115411, 0.044741, 0.118065, -0.096187, -0.226944, 0.619381, -0.719499, -0.651649, -0.213966, 0.063597, -0.078347, -0.212425, 0.46949, -0.618889, 0.128548, 0.123976, 0.133018, 0.087794, 0.141303, 0.10174, 0.153572, 0.397682, 0.396534, 0.132837, 0.124495, 0.122457, 0.124435]"
CC[NH2+]Cc1c(C)nc2ccc(OC)cc2c1Cl,"[-0.365643, 0.046218, -0.185769, -0.050288, -0.091996, 0.31774, -0.418746, -0.493596, 0.204208, -0.131178, -0.190764, 0.277966, -0.231236, -0.136101, -0.267279, -0.003632, 0.099441, -0.059377, 0.124868, 0.124868, 0.124868, 0.109709, 0.109709, 0.337776, 0.337776, 0.130171, 0.130171, 0.140467, 0.140467, 0.140467, 0.126141, 0.143275, 0.109576, 0.109576, 0.109576, 0.130574]"
COC(=O)C(O)CC[NH2+]Cc1cccc(F)c1[O-],"[-0.130591, -0.240718, 0.57725, -0.598381, 0.12902, -0.605918, -0.213276, 0.004857, -0.186244, -0.009088, -0.08499, -0.171057, -0.169174, -0.234584, 0.138725, -0.171558, 0.213465, -0.74536, 0.115792, 0.115792, 0.115792, 0.095761, 0.439946, 0.104908, 0.104908, 0.095091, 0.095091, 0.33059, 0.33059, 0.102688, 0.102688, 0.106149, 0.104534, 0.137303]"
CC(=O)NC1Cc2ccccc2C1NC(=O)Nc1cnn(C)c1C,"[-0.483862, 0.667399, -0.757565, -0.457684, 0.132595, -0.220587, 0.076539, -0.15834, -0.104333, -0.113743, -0.133506, -0.008745, 0.09397, -0.486729, 0.69606, -0.698436, -0.447736, 0.06672, -0.110249, -0.465085, 0.185362, -0.247336, 0.080458, -0.379496, 0.1641, 0.152975, 0.149271, 0.361545, 0.076974, 0.101467, 0.11058, 0.114348, 0.104996, 0.106152, 0.109308, 0.076481, 0.356959, 0.358413, 0.136871, 0.120776, 0.13722, 0.124787, 0.129379, 0.149797, 0.131932]"
CC[NH+]1CCN(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)CC1,"[-0.364756, 0.009043, -0.011873, -0.069021, -0.043383, -0.317683, 1.140778, -0.59524, -0.59524, -0.152233, -0.335464, 1.175293, -0.668571, -0.668571, -0.157376, -0.067943, -0.083199, -0.05703, -0.115359, 0.082218, -0.043383, -0.069021, 0.126186, 0.126186, 0.126186, 0.111453, 0.111453, 0.328847, 0.133196, 0.133196, 0.108981, 0.108981, 0.184851, 0.197608, 0.197608, 0.138945, 0.13026, 0.1267, 0.133023, 0.108981, 0.108981, 0.133196, 0.133196]"
CCC1C(C)[NH2+]CCN(C(=O)OC(C)(C)C)C1C,"[-0.329294, -0.093458, -0.091671, 0.162573, -0.398386, -0.235509, -0.028364, -0.040617, -0.268003, 0.695738, -0.685582, -0.343514, 0.454897, -0.432417, -0.432417, -0.432417, 0.149137, -0.410416, 0.103018, 0.103018, 0.103018, 0.074977, 0.074977, 0.091287, 0.090448, 0.129637, 0.129637, 0.129637, 0.366675, 0.366675, 0.121007, 0.121007, 0.10014, 0.10014, 0.125489, 0.125489, 0.125489, 0.125489, 0.125489, 0.125489, 0.125489, 0.125489, 0.125489, 0.056276, 0.122916, 0.122916, 0.122916]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2N)c(OC)c1,"[-0.126538, -0.233709, 0.32621, -0.410421, 0.268552, -0.209247, -0.125777, -0.20376, -0.030815, 0.015058, -0.306213, -0.178102, 0.459678, -0.705784, 0.124549, -0.636531, 0.268552, -0.209247, -0.125777, -0.410421, 0.108647, 0.108647, 0.108647, 0.144328, 0.108382, 0.108382, 0.108382, 0.11617, 0.36765, 0.350519, 0.350519, 0.108382, 0.108382, 0.108382, 0.144328]"
Cc1ccc(C(=O)N2CCCc3c2cccc3S(C)(=O)=O)cc1F,"[-0.363343, 0.049178, -0.125877, -0.141065, -0.022069, 0.518507, -0.633836, -0.167774, -0.021365, -0.135036, -0.182551, 0.051903, 0.144805, -0.135197, -0.081776, -0.092472, -0.170059, 1.213303, -0.552596, -0.685764, -0.685764, -0.254587, 0.241529, -0.152851, 0.125305, 0.125305, 0.125305, 0.124474, 0.124938, 0.082179, 0.082179, 0.096674, 0.096674, 0.105488, 0.105488, 0.141198, 0.129041, 0.12523, 0.211045, 0.211045, 0.211045, 0.16214]"
CCOC(=O)c1cc2c(oc1=O)-c1cc(C)ccc1OC2C,"[-0.36748, 0.125517, -0.286875, 0.628595, -0.630305, -0.282462, 0.019334, -0.12732, 0.287378, -0.222154, 0.611277, -0.621388, -0.127375, -0.151926, 0.137408, -0.3736, -0.098766, -0.215049, 0.261571, -0.284288, 0.239065, -0.410697, 0.119385, 0.119385, 0.119385, 0.072187, 0.072187, 0.154623, 0.126569, 0.120764, 0.120764, 0.120764, 0.124618, 0.145424, 0.081752, 0.130576, 0.130576, 0.130576]"
COc1ccc2c(c1OC)C(=O)OC2Nc1c(C)cccc1O,"[-0.13913, -0.184215, 0.141133, -0.185655, -0.127445, 0.006004, -0.232247, 0.19619, -0.190813, -0.129716, 0.638848, -0.641459, -0.378573, 0.289549, -0.456877, 0.041213, 0.079807, -0.361742, -0.207494, -0.099394, -0.260329, 0.239642, -0.518369, 0.109324, 0.109324, 0.109324, 0.143539, 0.130485, 0.1047, 0.1047, 0.1047, 0.084213, 0.304919, 0.121553, 0.121553, 0.121553, 0.107904, 0.107206, 0.138873, 0.457205]"
[NH3+]C(CO)(CO)CCc1ccc(CC(=O)[O-])cc1,"[-0.494881, 0.212116, 0.042436, -0.603451, 0.042436, -0.603451, -0.219639, -0.161075, 0.098017, -0.153929, -0.158612, 0.115891, -0.325289, 0.754347, -0.841841, -0.85015, -0.158612, -0.153929, 0.395615, 0.395615, 0.395615, 0.080858, 0.080858, 0.447999, 0.080858, 0.080858, 0.447999, 0.097339, 0.097339, 0.085533, 0.085533, 0.11489, 0.111015, 0.117893, 0.117893, 0.111015, 0.11489]"
COc1ccc(-n2c(C)nc3c(OC)c(O)ccc3c2=O)cc1,"[-0.130869, -0.243493, 0.268958, -0.213992, -0.135837, 0.130508, -0.194159, 0.450544, -0.444578, -0.499703, 0.160113, 0.049678, -0.265826, -0.126338, 0.264868, -0.516971, -0.232551, -0.060936, -0.164435, 0.523808, -0.64658, -0.135837, -0.213992, 0.107734, 0.107734, 0.107734, 0.137051, 0.138822, 0.15285, 0.15285, 0.15285, 0.09969, 0.09969, 0.09969, 0.4689, 0.158347, 0.117801, 0.138822, 0.137051]"
Cc1ccn2c(NC(=O)C(CC(C)C)N3CCCCC3=O)nnc2c1,"[-0.380811, 0.210204, -0.207913, 0.03467, -0.062367, 0.402046, -0.451731, 0.558784, -0.586183, -0.008055, -0.212041, 0.129451, -0.364755, -0.36225, -0.204802, -0.030285, -0.15399, -0.097914, -0.266022, 0.559956, -0.671773, -0.386054, -0.426442, 0.3024, -0.266674, 0.132275, 0.129218, 0.131158, 0.151455, 0.141249, 0.367273, 0.117037, 0.086154, 0.095327, 0.037259, 0.10021, 0.108511, 0.105977, 0.107656, 0.100342, 0.106656, 0.080434, 0.100011, 0.093226, 0.079173, 0.080434, 0.078699, 0.128107, 0.118787, 0.165922]"
COc1c(Cl)cc(Cl)cc1C(C)NC(=O)C[NH3+],"[-0.126131, -0.248958, 0.137258, 0.064186, -0.084493, -0.217129, 0.162281, -0.130513, -0.194235, -0.015794, 0.199102, -0.391498, -0.433217, 0.567641, -0.649945, -0.109357, -0.439138, 0.102322, 0.102322, 0.102322, 0.163113, 0.147366, 0.058752, 0.121891, 0.121891, 0.121891, 0.345105, 0.151486, 0.151486, 0.406665, 0.406665, 0.406665]"
CCCCn1c2c(c(=O)n(C)c1=O)C(=O)C(CC(=O)[O-])N2,"[-0.329415, -0.065991, -0.154663, -0.025591, -0.1807, 0.385894, -0.417936, 0.562437, -0.635631, -0.189696, -0.203824, 0.613932, -0.617232, 0.454262, -0.595061, 0.084327, -0.323416, 0.74273, -0.81851, -0.845778, -0.360741, 0.099966, 0.099966, 0.099966, 0.067838, 0.067838, 0.082279, 0.082279, 0.104955, 0.104955, 0.123815, 0.123815, 0.123815, 0.100408, 0.135708, 0.135708, 0.367294]"
Fc1c(F)cccc1[C@@H]1[N@H+](C)[C@H](C(=O)OC)C[C@@H]1C#N,"[-0.116282, 0.128201, 0.185252, -0.136168, -0.199314, -0.071267, -0.139933, -0.060953, 0.078798, -0.014448, -0.254879, -0.016309, 0.58686, -0.546018, -0.231826, -0.133437, -0.193659, -0.050197, 0.330004, -0.509514, 0.164138, 0.126291, 0.137729, 0.166005, 0.337702, 0.152096, 0.137803, 0.154305, 0.180028, 0.11546, 0.125889, 0.112662, 0.13699, 0.12843, 0.189559]"
n1c2c(cc(C3=CC4[NH+](Cc5ccccc5)CC(C3)C4)c1)cccc2,"[-0.452467, 0.205537, 0.033844, -0.123341, 0.007985, 0.088221, -0.233099, 0.127675, -0.024968, -0.094651, 0.064437, -0.147622, -0.089514, -0.095746, -0.090265, -0.145469, -0.079097, 0.025064, -0.207868, -0.218458, 0.090475, -0.135563, -0.094141, -0.07536, -0.171752, 0.136106, 0.131492, 0.105056, 0.326631, 0.129006, 0.127991, 0.123928, 0.11051, 0.110531, 0.109739, 0.122835, 0.123196, 0.116153, 0.084648, 0.105829, 0.102174, 0.086451, 0.1191, 0.095238, 0.120967, 0.114391, 0.115526, 0.118645]"
O=C([O-])c1nn(-c2ccccc2F)c(=O)n1C1CC1,"[-0.741519, 0.664954, -0.790924, 0.15374, -0.354179, 0.00586, 0.062496, -0.153667, -0.101048, -0.079307, -0.222649, 0.218743, -0.142272, 0.552824, -0.637391, -0.164575, 0.114197, -0.247041, -0.247041, 0.122073, 0.11578, 0.117599, 0.151044, 0.0867, 0.128901, 0.128901, 0.128901, 0.128901]"
COc1cc(C2N(C)c3ccccc3N2C)cc(OC)c1OC,"[-0.127366, -0.224686, 0.18923, -0.301494, 0.055435, 0.163074, -0.20309, -0.221376, 0.096812, -0.187835, -0.126216, -0.126216, -0.187835, 0.096812, -0.20309, -0.221376, -0.301494, 0.18923, -0.224686, -0.127366, 0.011801, -0.232997, -0.144075, 0.101437, 0.101437, 0.101437, 0.131272, 0.07231, 0.10668, 0.10668, 0.10668, 0.122259, 0.106209, 0.106209, 0.122259, 0.10668, 0.10668, 0.10668, 0.131272, 0.101437, 0.101437, 0.101437, 0.106103, 0.106103, 0.106103]"
O(c1c(OC)cc(CN2C(N)=NC(N)=NC2(C)C)cc1OC)C,"[-0.226304, 0.006125, 0.190595, -0.2206, -0.124608, -0.304344, 0.1029, -0.04458, -0.252431, 0.602575, -0.682762, -0.791298, 0.629994, -0.751355, -0.752153, 0.480474, -0.437047, -0.437845, -0.295789, 0.187397, -0.221277, -0.128637, -0.145434, 0.103273, 0.104036, 0.096455, 0.135204, 0.111164, 0.089769, 0.337773, 0.386574, 0.362023, 0.365339, 0.127766, 0.131018, 0.123986, 0.127255, 0.130947, 0.131493, 0.128645, 0.105308, 0.10462, 0.096068, 0.114894, 0.101581, 0.101211]"
Clc1c(C)cc(NC(=O)CSCC#N)c(OC)c1,"[-0.130152, 0.098665, 0.087527, -0.361902, -0.22669, 0.139597, -0.389636, 0.616791, -0.618797, -0.30514, -0.08057, -0.227126, 0.402314, -0.531848, 0.175942, -0.198167, -0.126396, -0.295685, 0.119781, 0.119781, 0.119781, 0.126808, 0.310538, 0.157021, 0.157021, 0.192033, 0.192033, 0.109349, 0.109349, 0.109349, 0.148428]"
s1c(NC=C2[N+](c3ccc(C)cc3)=NOC2=O)nnc1C,"[0.063899, 0.250196, -0.185802, 0.171539, -0.121418, 0.173282, 0.100957, -0.15128, -0.128184, 0.192518, -0.388597, -0.132391, -0.136693, 0.021591, -0.118774, 0.506999, -0.439216, -0.261114, -0.268141, 0.272783, -0.40937, 0.371728, 0.146015, 0.165852, 0.131046, 0.129868, 0.134236, 0.129093, 0.135755, 0.148813, 0.165587, 0.16452, 0.164702]"
C#CCC1CCN(C(=O)OCc2ccccc2)CC1,"[-0.451495, 0.028901, -0.142072, 0.040345, -0.184455, -0.015886, -0.210848, 0.683621, -0.708564, -0.30774, 0.038793, 0.065086, -0.147336, -0.094939, -0.106248, -0.094939, -0.147336, -0.015886, -0.184455, 0.279023, 0.113279, 0.113279, 0.057578, 0.089, 0.089, 0.079906, 0.079906, 0.084321, 0.084321, 0.113121, 0.10826, 0.105268, 0.10826, 0.113121, 0.079906, 0.079906, 0.089, 0.089]"
Cc1ccccc1NC(=O)C1C(C)Nc2ncnn2C1c1ccccn1,"[-0.369901, 0.068378, -0.15684, -0.113881, -0.100763, -0.190406, 0.175426, -0.409621, 0.57514, -0.596434, -0.218704, 0.207843, -0.399791, -0.450191, 0.451708, -0.629239, 0.182771, -0.42797, 0.00518, 0.042481, 0.210547, -0.18727, -0.021351, -0.144267, 0.105656, -0.40968, 0.12527, 0.12527, 0.12527, 0.11168, 0.106063, 0.11029, 0.120077, 0.331936, 0.108934, 0.083375, 0.125882, 0.125882, 0.125882, 0.366154, 0.139777, 0.080313, 0.140437, 0.124769, 0.12947, 0.094447]"
COC(=O)CCC12CCCCC1(C(=O)OC)CCCC2,"[-0.127466, -0.265614, 0.639348, -0.573963, -0.284027, -0.154011, 0.182086, -0.173748, -0.118535, -0.113857, -0.158142, 0.019049, 0.57391, -0.557387, -0.247287, -0.132748, -0.326419, -0.248446, -0.237389, -0.412164, 0.115184, 0.105538, 0.10408, 0.125786, 0.115004, 0.079272, 0.082914, 0.08226, 0.074708, 0.070497, 0.062119, 0.07046, 0.067145, 0.088065, 0.073036, 0.104017, 0.115154, 0.110988, 0.150609, 0.145597, 0.128064, 0.130172, 0.128908, 0.125659, 0.133616, 0.127959]"
CCC(C)Nc1nnc(-c2scnc2C2CC2)s1,"[-0.324876, -0.129034, 0.21099, -0.398226, -0.364613, 0.32942, -0.430995, -0.280035, 0.13531, -0.124616, 0.075759, 0.024378, -0.400204, 0.19461, -0.067089, -0.216174, -0.216174, 0.002414, 0.103369, 0.103369, 0.103369, 0.081013, 0.081013, 0.060126, 0.118656, 0.118656, 0.118656, 0.366346, 0.169511, 0.097621, 0.114363, 0.114363, 0.114363, 0.114363]"
Cc1ccccc1C(C(C)[NH3+])n1cc(Cl)cn1,"[-0.380007, 0.119949, -0.159387, -0.091487, -0.102594, -0.131528, -0.019151, -0.01354, 0.202094, -0.399929, -0.47193, 0.150812, -0.149217, 0.036126, -0.097751, -0.086777, -0.306258, 0.125479, 0.12184, 0.124544, 0.111579, 0.107712, 0.107762, 0.112463, 0.116187, 0.084822, 0.134362, 0.129647, 0.135365, 0.414274, 0.357622, 0.396515, 0.168515, 0.151887]"
Clc1c(C(C)(C)C)ccc(N2C(N)=NC(N)=NC2(C)C)c1,"[-0.107033, 0.118078, 0.004176, 0.242596, -0.38492, -0.388986, -0.389629, -0.117301, -0.164145, 0.193464, -0.301491, 0.618255, -0.693489, -0.788181, 0.633532, -0.757887, -0.748497, 0.491402, -0.437336, -0.438746, -0.232317, 0.098013, 0.114593, 0.109598, 0.111451, 0.110631, 0.116972, 0.110846, 0.099262, 0.114192, 0.120665, 0.134529, 0.38823, 0.369557, 0.365312, 0.37104, 0.129946, 0.124258, 0.132704, 0.129426, 0.130302, 0.120901, 0.146026]"
CC[NH+]1CC(C)(C)Oc2cccc(N3CC[NH2+]CC3)c21,"[-0.363435, 0.012932, -0.002433, -0.144344, 0.380861, -0.43829, -0.43829, -0.290899, 0.221837, -0.214861, -0.038895, -0.205646, 0.125281, -0.233329, -0.056395, -0.028372, -0.191687, -0.028372, -0.056395, -0.048507, 0.131659, 0.131659, 0.131659, 0.114164, 0.114164, 0.30526, 0.147129, 0.147129, 0.135231, 0.135231, 0.135231, 0.135231, 0.135231, 0.135231, 0.149388, 0.116983, 0.141348, 0.093434, 0.093434, 0.117677, 0.117677, 0.376433, 0.376433, 0.117677, 0.117677, 0.093434, 0.093434]"
Cc1cc(C)c2c(CO)c3c(nc2c1)CC[NH+](C)C3,"[-0.373873, 0.188694, -0.227493, 0.142103, -0.380149, -0.091901, 0.058082, 0.080437, -0.586256, -0.063686, 0.254418, -0.503535, 0.222889, -0.26072, -0.220891, -0.027363, 0.030436, -0.242799, -0.078915, 0.122762, 0.122762, 0.122762, 0.12034, 0.122811, 0.122811, 0.122811, 0.079179, 0.079179, 0.43916, 0.120246, 0.121912, 0.121912, 0.117904, 0.117904, 0.344323, 0.142516, 0.142516, 0.142516, 0.127098, 0.127098]"
Cc1nnsc1C(=O)N1CCN2C(=O)CCC12C,"[-0.400704, 0.228117, -0.166304, -0.197873, 0.228291, -0.196852, 0.541036, -0.635605, -0.221498, -0.027126, -0.018628, -0.246641, 0.581877, -0.65955, -0.258459, -0.216751, 0.360317, -0.448457, 0.149454, 0.149454, 0.149454, 0.099975, 0.099975, 0.097642, 0.097642, 0.139682, 0.139682, 0.108013, 0.108013, 0.138606, 0.138606, 0.138606]"
CC(C)Oc1c(O)cccc1I,"[-0.404608, 0.300461, -0.404608, -0.332256, 0.096225, 0.248424, -0.525906, -0.23884, -0.063108, -0.162199, -0.033038, -0.074718, 0.117737, 0.117737, 0.117737, 0.036516, 0.117737, 0.117737, 0.117737, 0.473398, 0.142583, 0.114642, 0.12061]"
Cc1c(CC(C)(C)C[NH+]2CC[NH2+]CC2)c2ccccc2n1C,"[-0.389332, 0.141265, -0.11244, -0.188251, 0.215139, -0.400935, -0.400935, -0.126544, -0.002549, -0.088498, -0.041302, -0.195159, -0.041302, -0.088498, -0.042891, -0.143037, -0.14763, -0.124704, -0.201292, 0.094349, -0.031471, -0.213686, 0.131948, 0.131948, 0.131948, 0.089353, 0.089353, 0.119241, 0.119241, 0.119241, 0.119241, 0.119241, 0.119241, 0.124521, 0.124521, 0.306538, 0.149262, 0.149262, 0.13699, 0.13699, 0.379063, 0.379063, 0.13699, 0.13699, 0.149262, 0.149262, 0.108603, 0.102646, 0.102659, 0.119589, 0.115832, 0.115832, 0.115832]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)C=C2/C(=N/C#N)NC,"[-0.448984, 0.602057, -0.463567, 0.019985, -0.132776, -0.046283, 0.291982, -0.203169, -0.076911, -0.251511, 0.400407, -0.431387, -0.431387, -0.186177, -0.033149, 0.435003, -0.521894, 0.533674, -0.743382, -0.264168, -0.174903, 0.136595, 0.156338, 0.141725, 0.135326, 0.135326, 0.135326, 0.135326, 0.135326, 0.135326, 0.17107, 0.35767, 0.117062, 0.117062, 0.117062]"
CCOC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21,"[-0.36583, 0.125725, -0.297869, 0.632827, -0.617017, -0.156667, -0.151594, -0.020427, 0.002663, -0.035136, 0.398636, -0.591508, -0.022287, -0.116497, -0.091905, -0.087413, -0.093588, -0.114068, -0.170104, -0.253187, 0.14642, 0.122272, 0.115489, 0.117821, 0.068922, 0.076255, 0.133825, 0.105273, 0.106503, 0.088545, 0.095641, 0.115994, 0.11082, 0.11082, 0.113336, 0.111835, 0.135803, 0.149673]"
CC1(C)CC(c2nn3c(-c4cccs4)nnc3s2)CCO1,"[-0.434243, 0.393875, -0.434243, -0.26073, -0.006097, 0.172749, -0.245422, 0.06858, 0.246118, -0.07338, -0.121217, -0.113697, -0.172077, 0.086658, -0.350335, -0.364678, 0.191602, 0.076148, -0.193474, 0.084754, -0.385157, 0.124484, 0.124484, 0.124484, 0.124484, 0.124484, 0.124484, 0.108429, 0.108429, 0.104101, 0.137532, 0.140373, 0.172541, 0.093914, 0.093914, 0.064064, 0.064064]"
CCOC(=O)c1cn2ccccc2c1S(=O)(=O)c1ccccc1,"[-0.364247, 0.122748, -0.283245, 0.634204, -0.601781, -0.101141, -0.112096, 0.099003, -0.01204, -0.15223, -0.061067, -0.167083, 0.163483, -0.301259, 1.099412, -0.648752, -0.648752, -0.108455, -0.084315, -0.087912, -0.061939, -0.087912, -0.084315, 0.120782, 0.120782, 0.120782, 0.076474, 0.076474, 0.179105, 0.159541, 0.137457, 0.129516, 0.136772, 0.114643, 0.123498, 0.115723, 0.123498, 0.114643]"
O=S(=O)(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1,"[-0.660895, 1.139398, -0.660895, -0.395138, 0.24248, -0.368619, 0.105754, -0.149807, 0.77211, -0.25078, -0.25078, -0.25078, -0.087669, 0.073346, -0.063741, -0.122431, -0.074106, -0.08416, -0.061278, -0.08416, -0.074106, 0.189169, 0.189169, 0.119831, 0.176105, 0.128409, 0.126131, 0.122901, 0.126131, 0.128409]"
S=C(NNC(=O)c1[nH]cc([N+]([O-])=O)c1)Nc1ccc(OC)cc1,"[-0.727355, 0.446451, -0.254202, -0.294654, 0.497443, -0.608399, 0.019281, -0.174071, 0.020999, -0.025211, 0.619215, -0.456252, -0.469384, -0.21487, -0.354549, 0.192093, -0.155029, -0.226962, 0.260614, -0.248192, -0.128731, -0.209201, -0.156906, 0.345995, 0.33245, 0.374251, 0.17373, 0.18631, 0.375661, 0.133905, 0.135468, 0.106909, 0.106909, 0.106909, 0.135468, 0.133905]"
COC(=O)C=c1sc(=C(C#N)C(C)=O)[nH]c1=O,"[-0.127276, -0.247375, 0.65417, -0.588652, -0.191194, -0.061474, 0.066128, 0.241505, -0.252297, 0.333547, -0.51432, 0.553634, -0.475209, -0.540793, -0.356371, 0.566603, -0.495203, 0.125493, 0.116179, 0.109704, 0.222248, 0.165116, 0.165058, 0.15045, 0.380328]"
CC([NH2+]C1(c2cccc(F)c2)CCOCC1)c1ccccn1,"[-0.391442, 0.128157, -0.295393, 0.237379, 0.035627, -0.161658, -0.054819, -0.229184, 0.30549, -0.169221, -0.271738, -0.275014, 0.084712, -0.35534, 0.084712, -0.275014, 0.204088, -0.182257, -0.031097, -0.152651, 0.098446, -0.38883, 0.136994, 0.136994, 0.136994, 0.119524, 0.343511, 0.343511, 0.131218, 0.118939, 0.149755, 0.17065, 0.129348, 0.129348, 0.066049, 0.066049, 0.066049, 0.066049, 0.129348, 0.129348, 0.141568, 0.124707, 0.127364, 0.091728]"
[NH3+]C(c1noc(C(F)(F)F)n1)c1c(Cl)cccc1Cl,"[-0.454634, 0.103518, 0.283642, -0.233847, -0.025584, 0.201644, 0.724395, -0.209569, -0.221405, -0.221233, -0.381344, -0.097104, 0.126021, -0.085455, -0.157552, -0.030789, -0.161276, 0.132085, -0.090895, 0.372319, 0.421812, 0.415424, 0.155718, 0.147814, 0.136481, 0.149813]"
O=c1oc2ccc(Br)cc2c(=O)n1Cc1ccccc1,"[-0.607823, 0.706012, -0.265265, 0.273947, -0.169482, -0.079974, 0.096292, -0.121265, -0.103284, -0.158226, 0.539746, -0.538593, -0.24981, -0.045258, 0.068974, -0.140296, -0.095931, -0.100994, -0.095931, -0.140296, 0.163704, 0.149697, 0.145534, 0.113827, 0.113827, 0.107604, 0.108497, 0.108667, 0.108497, 0.107604]"
O=C(C=C1CC(=O)NC(=O)N1)NCCc1ccccc1,"[-0.693879, 0.58923, -0.438129, 0.348133, -0.365969, 0.666957, -0.634967, -0.499768, 0.733433, -0.690597, -0.439241, -0.404946, 0.047154, -0.201378, 0.106564, -0.162557, -0.099961, -0.116003, -0.09848, -0.163442, 0.170412, 0.174723, 0.174723, 0.408929, 0.390872, 0.342221, 0.065436, 0.065436, 0.093932, 0.093932, 0.111401, 0.104837, 0.104755, 0.104837, 0.111401]"
Cc1cc(C)c(C2C(C(N)=O)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c(C)c1,"[-0.3716, 0.162839, -0.258752, 0.118915, -0.375484, -0.063341, 0.060562, -0.364189, 0.655939, -0.701918, -0.697633, 0.439755, -0.680117, -0.236379, 0.426546, -0.452946, 0.742012, -0.704775, -0.492301, 0.588194, -0.619506, -0.317667, 0.117362, -0.364393, -0.25832, 0.116702, 0.116499, 0.116239, 0.113402, 0.109613, 0.1157, 0.12094, 0.081252, 0.378304, 0.364052, 0.385849, 0.373788, 0.411513, 0.399253, 0.106685, 0.120407, 0.105485, 0.111518]"
[NH3+]C1(C[NH+]2CC[NH+](CC3([NH3+])CCCCC3)CC2)CCCCC1,"[-0.500865, 0.291699, -0.182217, 0.009696, -0.080787, -0.080787, 0.009696, -0.182217, 0.291699, -0.500865, -0.234565, -0.116923, -0.138225, -0.116923, -0.234565, -0.080787, -0.080787, -0.234565, -0.116923, -0.138225, -0.116923, -0.234565, 0.397049, 0.397049, 0.397049, 0.162352, 0.162352, 0.318633, 0.155211, 0.155211, 0.155211, 0.155211, 0.318633, 0.162352, 0.162352, 0.397049, 0.397049, 0.397049, 0.116154, 0.116154, 0.077771, 0.077771, 0.076716, 0.076716, 0.077771, 0.077771, 0.116154, 0.116154, 0.155211, 0.155211, 0.155211, 0.155211, 0.116154, 0.116154, 0.077771, 0.077771, 0.076716, 0.076716, 0.077771, 0.077771, 0.116154, 0.116154]"
O=CN1[C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@@H]2OCC1,"[-0.652628, 0.388207, -0.132395, 0.024207, -0.073874, 0.245231, -0.202249, -0.078969, -0.000681, 0.334392, -0.549484, -0.108777, -0.281851, 0.328647, -0.427491, -0.427491, 0.050149, -0.310676, 0.047187, -0.061054, 0.107497, 0.13152, 0.15251, 0.13462, 0.144663, 0.131968, 0.131968, 0.131968, 0.131968, 0.131968, 0.131968, 0.086476, 0.076924, 0.076924, 0.09333, 0.09333]"
NS(=O)(=O)c1nccc(OC2CC2)c1Br,"[-0.804906, 1.266583, -0.667681, -0.667681, 0.03278, -0.37236, 0.140365, -0.223563, 0.278662, -0.262566, 0.166982, -0.268778, -0.268778, -0.037832, -0.043489, 0.419276, 0.419276, 0.113835, 0.171415, 0.084775, 0.130921, 0.130921, 0.130921, 0.130921]"
Nc1cccc2ccnc(N3CCCCC3C(=O)[O-])c12,"[-0.668894, 0.305071, -0.267592, -0.058769, -0.231676, 0.12458, -0.222985, 0.070972, -0.464505, 0.334406, -0.214993, -0.01702, -0.150185, -0.113834, -0.158567, -0.007754, 0.674441, -0.773371, -0.843659, -0.172394, 0.322941, 0.322941, 0.127153, 0.104515, 0.109539, 0.124563, 0.085001, 0.067836, 0.067836, 0.079273, 0.079273, 0.06995, 0.06995, 0.070081, 0.070081, 0.085795]"
COC(=O)C1OC(C)(C)OC1COCc1ccccc1,"[-0.12632, -0.25023, 0.58245, -0.573854, 0.011928, -0.37794, 0.554664, -0.471506, -0.471506, -0.390881, 0.141427, 0.002228, -0.314681, 0.025599, 0.062892, -0.151774, -0.095246, -0.112823, -0.095246, -0.151774, 0.116597, 0.116597, 0.116597, 0.124684, 0.139121, 0.139121, 0.139121, 0.139121, 0.139121, 0.139121, 0.061734, 0.075925, 0.075925, 0.069798, 0.069798, 0.110258, 0.106487, 0.106721, 0.106487, 0.110258]"
Cc1ccc(F)c(NS(=O)(=O)c2cnc(C(C)C)[nH]2)c1C(=O)[O-],"[-0.369621, 0.143941, -0.155539, -0.208097, 0.190649, -0.139969, 0.117968, -0.52132, 1.192045, -0.617232, -0.617232, -0.105831, 0.017551, -0.50932, 0.361199, 0.034128, -0.351517, -0.351517, -0.294408, -0.193021, 0.708101, -0.790265, -0.786226, 0.118725, 0.118725, 0.118725, 0.119101, 0.144956, 0.326032, 0.150474, 0.091798, 0.110807, 0.110807, 0.110807, 0.110807, 0.110807, 0.110807, 0.392156]"
Cn1nnc2c(Br)cc(-c3ccncc3)cc12,"[-0.259739, 0.170189, -0.148921, -0.328129, 0.071561, 0.072717, -0.090905, -0.190844, 0.092346, 0.114788, -0.186833, 0.113639, -0.437614, 0.113639, -0.186833, -0.206603, 0.087378, 0.143928, 0.143928, 0.143928, 0.146081, 0.138566, 0.096756, 0.096756, 0.138566, 0.151655]"
FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1,"[-0.255654, 0.764538, -0.253216, -0.261357, -0.120547, -0.08462, -0.088249, 0.028609, 0.314122, -0.287861, -0.069481, 0.372354, 0.068788, -0.183664, 0.292928, -0.201243, -0.126993, -0.490751, -0.09362, -0.082377, 0.138926, 0.123537, 0.233369, 0.123537, 0.138926]"
S=C1N=C2C=C(C)C[C@@H](c3ccccc3)[C@@H]2C(=O)N1,"[-0.59678, 0.492144, -0.536554, 0.397721, -0.301929, 0.274955, -0.400561, -0.230695, 0.012257, 0.060181, -0.148857, -0.092258, -0.113536, -0.092258, -0.148857, -0.237985, 0.61944, -0.555998, -0.408395, 0.151513, 0.140525, 0.140525, 0.140525, 0.11966, 0.11966, 0.076883, 0.104003, 0.107184, 0.107903, 0.107184, 0.104003, 0.196765, 0.391636]"
[P@@]1(O)(=NCc2cnccc2)OC[C@@]([N+]([O-])=O)(C)CO1,"[1.286409, -0.622358, -0.797638, 0.074138, 0.052641, 0.033274, -0.303643, 0.080185, -0.149515, -0.077801, -0.390065, 0.021907, 0.102416, 0.540197, -0.349488, -0.346375, -0.394569, 0.027503, -0.42355, 0.421896, 0.052711, 0.046016, 0.072783, 0.071972, 0.100967, 0.104123, 0.082992, 0.097373, 0.135234, 0.133299, 0.143539, 0.096303, 0.077123]"
COC(=O)c1cc(F)c(C)c(OCc2nnc(-c3occc3C)o2)c1,"[-0.129198, -0.23768, 0.605246, -0.610349, -0.033648, -0.257513, 0.254194, -0.150573, -0.036666, -0.348734, 0.227381, -0.216002, -0.044009, 0.382661, -0.355934, -0.352534, 0.33762, 0.010392, -0.147616, 0.074007, -0.27082, 0.124969, -0.358766, -0.211107, -0.252368, 0.113375, 0.113375, 0.113375, 0.152602, 0.128234, 0.128234, 0.128234, 0.139403, 0.139403, 0.144045, 0.168959, 0.13038, 0.13038, 0.13038, 0.136668]"
O=c1[nH]c(C2=C(N)N(C(C)C)CC2=O)nc2c1cccc2,"[-0.675014, 0.583249, -0.402177, 0.466975, -0.423032, 0.426549, -0.613048, -0.196732, 0.215688, -0.391348, -0.391348, -0.156262, 0.456968, -0.673174, -0.569162, 0.253289, -0.15113, -0.079073, -0.107655, -0.052718, -0.174052, 0.371111, 0.386369, 0.386369, 0.070829, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.124716, 0.124716, 0.11414, 0.118601, 0.119072, 0.124824]"
CC(=O)c1cc(Br)c(N2CCC(O)C2)n1C,"[-0.472825, 0.528609, -0.620596, -0.048779, -0.22397, -0.059032, -0.070149, 0.165467, -0.214959, -0.019109, -0.2252, 0.258232, -0.658889, -0.091374, 0.034207, -0.231393, 0.151467, 0.161964, 0.149546, 0.153942, 0.05861, 0.074899, 0.099912, 0.103455, 0.02768, 0.443622, 0.072027, 0.079601, 0.122276, 0.119478, 0.13128]"
O=C1CC(c2nc3c(s2)CCCC3C(=O)[O-])C1,"[-0.556449, 0.572083, -0.319236, 0.002969, 0.188772, -0.486653, 0.146286, -0.030251, -0.002143, -0.145267, -0.118298, -0.125133, -0.161396, 0.717183, -0.820115, -0.850033, -0.319236, 0.149804, 0.149804, 0.100938, 0.095229, 0.095229, 0.080488, 0.080488, 0.081205, 0.081205, 0.092918, 0.149804, 0.149804]"
Cn1cc(C(=O)N2CC[NH+](C)C(C(N)=O)C2)cn1,"[-0.264119, 0.246204, -0.081328, -0.172186, 0.517551, -0.688888, -0.133517, -0.06383, -0.076168, 0.063833, -0.258393, -0.040705, 0.606643, -0.670776, -0.682477, -0.074144, -0.001022, -0.413774, 0.136635, 0.136635, 0.136635, 0.168647, 0.110856, 0.110856, 0.144656, 0.144656, 0.342308, 0.146093, 0.146093, 0.146093, 0.153755, 0.401367, 0.401367, 0.107871, 0.107871, 0.144696]"
CCC(C(=O)[O-])=C(NC(=O)c1ccc(C)cc1)C(F)(F)F,"[-0.322346, -0.087233, -0.055014, 0.695108, -0.810831, -0.793462, -0.053185, -0.38164, 0.561262, -0.627742, -0.067543, -0.109367, -0.157686, 0.168311, -0.378517, -0.157686, -0.109367, 0.752581, -0.250744, -0.250744, -0.250744, 0.112108, 0.112108, 0.112108, 0.09146, 0.09146, 0.331256, 0.119715, 0.11678, 0.121032, 0.121032, 0.121032, 0.11678, 0.119715]"
[NH3+]Cc1cccc(-n2c(C3CCC[NH2+]3)nc3cccnc23)c1,"[-0.424558, 0.009638, 0.083073, -0.149863, -0.063606, -0.175127, 0.183589, -0.137973, 0.272349, 0.074759, -0.173043, -0.138524, 0.007987, -0.203329, -0.498515, 0.116083, -0.093811, -0.161295, 0.101948, -0.434978, 0.249785, -0.227256, 0.392723, 0.392723, 0.392723, 0.113891, 0.113891, 0.125019, 0.121776, 0.142916, 0.119196, 0.107487, 0.107487, 0.097356, 0.097356, 0.105045, 0.105045, 0.36445, 0.36445, 0.139172, 0.131797, 0.097636, 0.150533]"
[O]N1c2c(cc(C(=O)NCCOC)cc2)N(O)C(=O)[C]1C#N,"[-0.398277, 0.364418, 0.019585, 0.131588, -0.190537, 0.020028, 0.554635, -0.666792, -0.391748, -0.001482, 0.030978, -0.307724, -0.132867, -0.110667, -0.097043, 0.067874, -0.407333, 0.433479, -0.581063, -0.095992, 0.299751, -0.421271, 0.164637, 0.370987, 0.087355, 0.087355, 0.064875, 0.064875, 0.094274, 0.094274, 0.094274, 0.146342, 0.150227, 0.460986]"
COc1ccc(C23OC4C(=O)C5CC4C2C5C(=O)N3C(C)C)cc1,"[-0.130509, -0.246937, 0.263843, -0.228993, -0.086663, -0.043409, 0.322529, -0.378111, 0.064689, 0.447343, -0.501704, -0.087279, -0.183018, -0.05244, -0.131187, -0.166207, 0.559941, -0.593805, -0.317118, 0.251047, -0.392115, -0.392115, -0.086663, -0.228993, 0.106638, 0.106638, 0.106638, 0.130994, 0.116382, 0.098643, 0.11598, 0.110101, 0.110101, 0.103192, 0.135541, 0.108759, 0.054271, 0.114437, 0.114437, 0.114437, 0.114437, 0.114437, 0.114437, 0.116382, 0.130994]"
O=C([O-])CCn1nc(C2CC2)c2c1CC[NH+](Cc1ccccc1)C2,"[-0.814171, 0.756376, -0.862735, -0.313537, -0.020429, 0.136089, -0.483927, 0.150346, -0.053508, -0.225114, -0.225114, -0.147506, 0.08219, -0.197566, -0.031327, -0.011238, -0.097495, 0.063512, -0.143663, -0.093525, -0.097922, -0.093525, -0.143663, -0.038153, 0.12356, 0.12356, 0.092687, 0.092687, 0.097531, 0.114874, 0.114874, 0.114874, 0.114874, 0.12391, 0.12391, 0.130139, 0.130139, 0.325478, 0.131862, 0.131862, 0.122643, 0.110084, 0.110561, 0.110084, 0.122643, 0.121385, 0.121385]"
COc1cc(C2=NC(CO)(CO)CO2)cc(OC)c1OC,"[-0.128565, -0.230873, 0.178723, -0.235346, 0.009325, 0.427381, -0.582437, 0.173541, 0.064157, -0.608116, 0.064157, -0.608116, 0.000425, -0.28533, -0.235346, 0.178723, -0.230873, -0.128565, 0.043237, -0.214167, -0.138389, 0.10244, 0.10244, 0.10244, 0.133711, 0.064187, 0.064187, 0.426557, 0.064187, 0.064187, 0.426557, 0.091366, 0.091366, 0.133711, 0.10244, 0.10244, 0.10244, 0.103933, 0.103933, 0.103933]"
C#CC[NH+]1Cc2c(cc3c(c2OC)OCO3)C(O)C1,"[-0.353134, -0.006092, -0.031845, 0.009541, -0.060585, -0.088423, -0.018595, -0.268068, 0.18288, 0.022517, 0.127332, -0.1891, -0.13124, -0.24948, 0.220217, -0.270673, 0.218853, -0.615074, -0.12443, 0.282836, 0.163387, 0.163387, 0.342475, 0.12838, 0.12838, 0.141835, 0.107636, 0.107636, 0.107636, 0.091283, 0.091283, 0.068382, 0.439224, 0.13082, 0.13082]"
O=C(c1ccc(F)cc1)C(CSc1ccc(F)cc1)n1cncn1,"[-0.484489, 0.417006, -0.072465, -0.059138, -0.223691, 0.322865, -0.16491, -0.221401, -0.064792, -0.017909, -0.201575, -0.085983, 0.035078, -0.100319, -0.218266, 0.291096, -0.173702, -0.216383, -0.111252, 0.140446, 0.125658, -0.516254, 0.170756, -0.38713, 0.122318, 0.157811, 0.157811, 0.122318, 0.10969, 0.147201, 0.147201, 0.126454, 0.148646, 0.148646, 0.126454, 0.158161, 0.144043]"
CCOc1c(Nc2cccc3c2CCCC3)c(=O)c1=O,"[-0.366065, 0.116472, -0.213904, 0.061985, 0.078164, -0.25035, 0.152789, -0.193234, -0.089171, -0.171175, 0.078813, -0.01948, -0.155411, -0.114551, -0.115155, -0.168138, 0.299383, -0.456291, 0.248964, -0.540438, 0.119394, 0.119394, 0.119394, 0.070408, 0.070408, 0.352396, 0.116784, 0.111151, 0.112539, 0.09083, 0.09083, 0.068016, 0.068016, 0.067266, 0.067266, 0.08635, 0.08635]"
COCCCC1CCCCN1S(=O)(=O)c1cnoc1C,"[-0.133187, -0.325516, 0.074757, -0.162696, -0.179255, 0.141633, -0.182106, -0.120492, -0.134051, -0.011721, -0.337795, 1.162052, -0.624525, -0.624525, -0.326179, 0.062819, -0.251913, -0.063596, 0.369403, -0.43593, 0.091814, 0.091814, 0.091814, 0.055343, 0.055343, 0.082283, 0.082283, 0.082131, 0.082131, 0.0622, 0.088091, 0.088091, 0.074742, 0.074742, 0.086933, 0.086933, 0.070704, 0.070704, 0.182951, 0.167259, 0.167259, 0.167259]"
CC1c2c(cc(O)n(C)c2=O)C(=O)N1Cc1ccccc1,"[-0.376619, 0.162679, -0.194628, 0.019105, -0.36478, 0.44669, -0.505413, -0.096913, -0.212065, 0.484594, -0.678173, 0.493089, -0.646172, -0.180806, -0.050237, 0.079725, -0.148895, -0.092934, -0.108052, -0.092934, -0.148895, 0.120974, 0.120974, 0.120974, 0.080021, 0.174566, 0.484099, 0.125877, 0.125877, 0.125877, 0.100056, 0.100056, 0.106873, 0.105883, 0.106775, 0.105883, 0.106873]"
CCC(C)n1nc(COC)cc1SCC(=O)[O-],"[-0.320951, -0.130553, 0.145765, -0.380053, 0.111779, -0.419985, 0.16653, 0.021081, -0.280637, -0.136591, -0.326107, 0.0696, -0.073796, -0.295593, 0.760591, -0.830081, -0.827701, 0.103849, 0.103849, 0.103849, 0.080565, 0.080565, 0.053039, 0.118246, 0.118246, 0.118246, 0.07592, 0.07592, 0.094931, 0.094931, 0.094931, 0.157865, 0.135875, 0.135875]"
C=CCNS(=O)(=O)c1nn(C)c2nc(C)c(Cl)c(C)c12,"[-0.348683, -0.056395, 0.043493, -0.539613, 1.198104, -0.629521, -0.629521, -0.061039, -0.299698, 0.182225, -0.254511, 0.23586, -0.457399, 0.30983, -0.411743, -0.033278, -0.081736, 0.159959, -0.380526, -0.113195, 0.140055, 0.140055, 0.100757, 0.084496, 0.084496, 0.375482, 0.139459, 0.139459, 0.139459, 0.138694, 0.138694, 0.138694, 0.135862, 0.135862, 0.135862]"
COC(=O)C1=C(OC(C)=O)c2ccccc2S(=O)(=O)N1C,"[-0.13685, -0.230542, 0.591048, -0.537809, -0.028744, 0.065094, -0.297757, 0.721235, -0.5156, -0.597906, 0.047867, -0.123405, -0.047209, -0.094322, -0.070496, -0.156003, 1.170709, -0.611029, -0.611029, -0.174451, -0.221072, 0.124106, 0.124106, 0.124106, 0.177309, 0.177309, 0.177309, 0.134437, 0.127199, 0.130772, 0.14138, 0.140079, 0.140079, 0.140079]"
O=C1C(O)=CC(O)(c2ccccc2)N1c1ccc(Br)cc1,"[-0.571396, 0.466171, 0.209337, -0.499841, -0.3795, 0.431564, -0.592864, -0.006303, -0.123703, -0.091847, -0.099825, -0.091847, -0.123703, -0.273371, 0.218079, -0.166902, -0.129838, 0.096477, -0.158852, -0.129838, -0.166902, 0.479564, 0.197489, 0.451953, 0.110442, 0.109124, 0.107611, 0.109124, 0.110442, 0.121709, 0.132867, 0.132867, 0.121709]"
CCC(C)[NH2+]C(c1ccc(O)c(F)c1)c1nnco1,"[-0.320954, -0.14188, 0.190634, -0.398618, -0.267486, 0.012194, 0.024264, -0.128905, -0.216046, 0.227228, -0.525867, 0.186992, -0.140778, -0.257366, 0.330368, -0.304735, -0.312525, 0.214882, -0.164723, 0.10707, 0.10707, 0.10707, 0.091466, 0.091466, 0.091199, 0.135068, 0.135068, 0.135068, 0.356563, 0.356563, 0.158125, 0.137465, 0.156927, 0.472749, 0.162546, 0.191843]"
Cc1nn(Cc2ccccc2Cl)c(Cl)c1CO,"[-0.381037, 0.22729, -0.448146, 0.091042, -0.07821, 0.009376, -0.133293, -0.099776, -0.079801, -0.159616, 0.106297, -0.113698, 0.10544, -0.043197, -0.172499, 0.138362, -0.640551, 0.132736, 0.132736, 0.132736, 0.118873, 0.118873, 0.120652, 0.113509, 0.117426, 0.130496, 0.058779, 0.058779, 0.436423]"
Brc1nnc2sc3ccccc3n12,"[0.011957, 0.258903, -0.352551, -0.343833, 0.226363, 0.069437, -0.018525, -0.115608, -0.089859, -0.073792, -0.158566, 0.149292, -0.085455, 0.144013, 0.12498, 0.121818, 0.131426]"
SP(=Nn1cnnc1)(c1ccccc1)c1ccccc1,"[-0.264978, 0.697922, -0.571366, 0.179014, 0.002614, -0.234694, -0.238267, 0.015163, -0.143514, -0.078193, -0.078493, -0.065575, -0.084613, -0.068277, -0.121968, -0.047676, -0.081715, -0.060962, -0.088841, -0.080149, 0.165164, 0.115461, 0.115459, 0.096026, 0.104717, 0.100751, 0.102526, 0.107532, 0.112909, 0.101426, 0.09711, 0.099314, 0.096173]"
O=C1Nc2ccccc2NC(c2ccccc2)=C1C[NH+]1CCOCC1,"[-0.635295, 0.569042, -0.410139, 0.151834, -0.190499, -0.095823, -0.107069, -0.176482, 0.125755, -0.334548, 0.241328, 0.0132, -0.129468, -0.087099, -0.098878, -0.087099, -0.129468, -0.291386, -0.051294, -0.007819, -0.077621, 0.051974, -0.322909, 0.051974, -0.077621, 0.357089, 0.140022, 0.111146, 0.111146, 0.138238, 0.357628, 0.126694, 0.112388, 0.111349, 0.112388, 0.126694, 0.116256, 0.116256, 0.279134, 0.117304, 0.117304, 0.079941, 0.079941, 0.079941, 0.079941, 0.117304, 0.117304]"
c1ccc2cc(-c3noc(C4Cc5nc[nH]c5C[NH2+]4)n3)ccc2c1,"[-0.086255, -0.096243, -0.135007, 0.064356, -0.143931, 0.012799, 0.319443, -0.299755, -0.074715, 0.362953, 0.067652, -0.222328, 0.123648, -0.573387, 0.153417, -0.273849, 0.058701, -0.04767, -0.202275, -0.476436, -0.115445, -0.135642, 0.071603, -0.149136, 0.113291, 0.113291, 0.115915, 0.121121, 0.160617, 0.129322, 0.129322, 0.130929, 0.397342, 0.143789, 0.143789, 0.372173, 0.372173, 0.110399, 0.125052, 0.118976]"
CCOC(=O)c1nc(C(=O)[O-])oc1C(F)(F)F,"[-0.365565, 0.124679, -0.269422, 0.58767, -0.570419, 0.032587, -0.412074, 0.279953, 0.64924, -0.75664, -0.751175, -0.124584, 0.011414, 0.743326, -0.235992, -0.236888, -0.225609, 0.121025, 0.121025, 0.121025, 0.078213, 0.078213]"
O(c1ccc(/C(=C2/C[NH+](Cc3ccccc3)CCC2)C)cc1)C,"[-0.257506, 0.256125, -0.237961, -0.117683, 0.035429, 0.048111, -0.011222, -0.070792, 0.000829, -0.093921, 0.061877, -0.150654, -0.091956, -0.095384, -0.093935, -0.144454, -0.040341, -0.141352, -0.16728, -0.363685, -0.121271, -0.222797, -0.128747, 0.126103, 0.116281, 0.123321, 0.121435, 0.312643, 0.130153, 0.133048, 0.13086, 0.110544, 0.109402, 0.111174, 0.118917, 0.098995, 0.124521, 0.096788, 0.086467, 0.090349, 0.093521, 0.119503, 0.11752, 0.117924, 0.114957, 0.128104, 0.112644, 0.101922, 0.101475]"
P([O-])([O-])(=O)C(=O)Oc1ccc(C(=O)OCC)cc1,"[1.187669, -0.860381, -0.859036, -0.859158, 0.348453, -0.504927, -0.253577, 0.304298, -0.20256, -0.117123, -0.119305, 0.520612, -0.581137, -0.295159, 0.128097, -0.354218, -0.096123, -0.187864, 0.11985, 0.074669, 0.049372, 0.047044, 0.106004, 0.079867, 0.107815, 0.088902, 0.127916]"
N#Cc1cnn(-c2ccccc2Br)c1Cl,"[-0.50698, 0.347255, -0.123545, 0.021599, -0.312188, 0.076171, 0.088658, -0.150302, -0.076122, -0.064925, -0.127642, 0.04915, -0.091764, 0.150409, -0.005508, 0.175566, 0.154739, 0.125609, 0.127565, 0.142253]"
O=C([O-])c1nn(-c2ccccn2)nc1Br,"[-0.776824, 0.702455, -0.802327, 0.001068, -0.31886, 0.25109, 0.294058, -0.192522, -0.008819, -0.147748, 0.127026, -0.441632, -0.316209, 0.139638, -0.022702, 0.140266, 0.135294, 0.134217, 0.10253]"
P([O-])([O-])(=O)COc1noc2c1CC(C([O-])=O)[NH2+]C2,"[1.278715, -0.901697, -0.864222, -0.912816, -0.207957, -0.235891, 0.357615, -0.310683, -0.110033, 0.092274, -0.115475, -0.144643, 0.00488, 0.604623, -0.695213, -0.63338, -0.190682, -0.033152, 0.042959, 0.051592, 0.141671, 0.124009, 0.038737, 0.214052, 0.26357, 0.089224, 0.051926]"
O=C(c1ccco1)n1c(=O)oc2ccccc2c1=O,"[-0.477159, 0.510052, 0.021332, -0.106934, -0.191492, 0.103133, -0.132954, -0.378555, 0.734294, -0.609195, -0.256436, 0.277809, -0.203183, -0.027159, -0.111809, -0.050401, -0.180108, 0.565573, -0.54895, 0.180474, 0.168727, 0.163806, 0.162765, 0.128546, 0.127173, 0.130653]"
CC1CC1n1c(SCC(=O)[O-])nc2c(F)cccc12,"[-0.343062, 0.021092, -0.299157, 0.048304, -0.088331, 0.264432, -0.020646, -0.292741, 0.75779, -0.82137, -0.819613, -0.535426, 0.037713, 0.230458, -0.150292, -0.262469, -0.068531, -0.203171, 0.116029, 0.110596, 0.110596, 0.110596, 0.092248, 0.132002, 0.132002, 0.092022, 0.135167, 0.135167, 0.144116, 0.112056, 0.122423]"
CC(C)C([NH3+])C(O)(c1ccccc1)c1ccccc1,"[-0.367534, 0.077541, -0.367534, 0.084346, -0.455167, 0.221441, -0.602159, 0.006545, -0.128031, -0.092076, -0.101721, -0.092076, -0.128031, 0.006545, -0.128031, -0.092076, -0.101721, -0.092076, -0.128031, 0.107651, 0.107651, 0.107651, 0.07035, 0.107651, 0.107651, 0.107651, 0.095662, 0.387079, 0.387079, 0.387079, 0.429733, 0.107633, 0.108459, 0.106296, 0.108459, 0.107633, 0.107633, 0.108459, 0.106296, 0.108459, 0.107633]"
O=C(OC1C2CC[NH+](C1)CC2)n1c2c(cccc2)cc1,"[-0.603164, 0.704055, -0.323206, 0.16466, -0.048421, -0.175976, -0.040927, 0.042541, -0.10727, -0.037982, -0.16892, -0.166475, 0.139305, 0.025895, -0.136614, -0.117686, -0.097516, -0.182722, -0.222556, -0.024435, 0.081307, 0.087564, 0.103684, 0.09261, 0.111875, 0.110886, 0.345228, 0.136412, 0.138278, 0.1086, 0.111588, 0.101468, 0.097645, 0.119711, 0.107567, 0.110209, 0.122224, 0.153223, 0.137334]"
Fc1c(CN(C(=O)n2oc(=O)c(C(C)C)c2C)C)cccc1,"[-0.158406, 0.248604, -0.059959, -0.053377, -0.102785, 0.558678, -0.61045, -0.094832, -0.215039, 0.552753, -0.607717, -0.213825, 0.146272, -0.367026, -0.367026, 0.232889, -0.399834, -0.237141, -0.114366, -0.116215, -0.060686, -0.227658, 0.111349, 0.111349, 0.058905, 0.111807, 0.111807, 0.111807, 0.111807, 0.111807, 0.111807, 0.150577, 0.150577, 0.150577, 0.121369, 0.121369, 0.121369, 0.116796, 0.114697, 0.117197, 0.150173]"
O=C1N(C)[C@]2(C)[C@@H](N(C(=O)CCn3nccc3C)CCCC2)CC1,"[-0.724769, 0.538009, -0.143484, -0.210698, 0.209977, -0.41271, 0.057234, -0.185313, 0.542025, -0.638835, -0.297809, -0.027236, 0.125911, -0.459367, 0.002363, -0.324324, 0.194346, -0.392748, -0.025191, -0.147002, -0.107568, -0.209359, -0.162642, -0.255558, 0.112846, 0.116561, 0.112744, 0.124594, 0.123678, 0.124884, 0.072725, 0.133788, 0.137297, 0.10334, 0.088116, 0.126939, 0.15832, 0.132564, 0.133708, 0.146288, 0.072946, 0.092029, 0.0864, 0.074888, 0.076864, 0.07983, 0.092648, 0.087355, 0.085081, 0.10294, 0.125874, 0.129506]"
P(=O)(OC)(OC)C(OC(=O)COc1c(F)cc(F)cc1)C,"[1.156657, -0.792932, -0.387868, -0.098691, -0.387868, -0.098691, -0.017034, -0.283298, 0.606479, -0.500667, -0.089775, -0.239226, 0.100737, 0.226916, -0.136472, -0.350957, 0.314878, -0.164603, -0.235689, -0.143133, -0.366936, 0.108705, 0.108705, 0.108705, 0.108705, 0.108705, 0.108705, 0.11028, 0.125099, 0.125099, 0.183483, 0.148725, 0.137803, 0.135152, 0.135152, 0.135152]"
[O-]C(=O)C1(C)C=CC(C(=O)C)C2C(O)(C)C(=O)C(C)=CC12,"[-0.80495, 0.682558, -0.816367, 0.038016, -0.364024, -0.119661, -0.129807, -0.115782, 0.563349, -0.583827, -0.485126, -0.097157, 0.266233, -0.606167, -0.429961, 0.37291, -0.525713, 0.005568, -0.3587, -0.06591, -0.037796, 0.115813, 0.119287, 0.11218, 0.10614, 0.111827, 0.091769, 0.150106, 0.172474, 0.155766, 0.081218, 0.454804, 0.134113, 0.123498, 0.129165, 0.124921, 0.117106, 0.117024, 0.110583, 0.08452]"
COc1cccc(OC)c1-c1cc(C(N)=[NH2+])c(C(C)C)o1,"[-0.132171, -0.216466, 0.258392, -0.282171, -0.027472, -0.28663, 0.256995, -0.212091, -0.125362, -0.22706, 0.217268, -0.269053, -0.200926, 0.582982, -0.629672, -0.637604, 0.202195, 0.055734, -0.356213, -0.356001, -0.181409, 0.106041, 0.106041, 0.106041, 0.128329, 0.115318, 0.128329, 0.106041, 0.106041, 0.106041, 0.176383, 0.410799, 0.410799, 0.406784, 0.406784, 0.071717, 0.112541, 0.112541, 0.112541, 0.112541, 0.112541, 0.112541]"
S1/C(=N\CCCCCCCC)N2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C1,"[-0.112584, 0.301174, -0.490827, 0.041674, -0.15107, -0.125766, -0.12446, -0.124314, -0.127218, -0.07203, -0.328754, -0.263856, 0.295528, -0.629612, 0.108783, -0.595341, 0.113844, -0.614718, 0.137037, -0.611943, 0.062446, -0.169829, 0.05852, 0.05852, 0.072004, 0.072004, 0.067768, 0.067768, 0.064461, 0.064461, 0.062291, 0.062291, 0.063292, 0.063292, 0.05711, 0.05711, 0.095889, 0.095889, 0.095889, 0.04425, 0.42335, 0.066147, 0.433488, 0.069779, 0.426902, 0.072386, 0.450199, 0.069463, 0.123653, 0.123653]"
S(c1ccccc1)c1n(COCCO)c(=O)[nH]c(=O)c1C#C,"[-0.048684, 0.066146, -0.124529, -0.081478, -0.094057, -0.078789, -0.13899, 0.159072, -0.196203, 0.135984, -0.299743, 0.005415, 0.07943, -0.59977, 0.671703, -0.631069, -0.4622, 0.595214, -0.626497, -0.156501, -0.019655, -0.327009, 0.123375, 0.113717, 0.112512, 0.112956, 0.127175, 0.098649, 0.102804, 0.084431, 0.085661, 0.090861, 0.042443, 0.387652, 0.409908, 0.280065]"
O=C([O-])C1C(O)CCN1S(=O)(=O)c1ccccc1,"[-0.828354, 0.666475, -0.785987, -0.073606, 0.27072, -0.65046, -0.204932, -0.006185, -0.323496, 1.155735, -0.644638, -0.640781, -0.12261, -0.079655, -0.086926, -0.056414, -0.090307, -0.077122, 0.08748, 0.043489, 0.442636, 0.104298, 0.109842, 0.068666, 0.083539, 0.133041, 0.126615, 0.12106, 0.12734, 0.130534]"
CC(C)Sc1nnc(NC(=O)c2ccccc2)s1,"[-0.366097, 0.147797, -0.366097, -0.081572, 0.101796, -0.277762, -0.369677, 0.330156, -0.394023, 0.56433, -0.568094, -0.06116, -0.108456, -0.089839, -0.082964, -0.089839, -0.108456, 0.04458, 0.118876, 0.118876, 0.118876, 0.072642, 0.118876, 0.118876, 0.118876, 0.387237, 0.126646, 0.117094, 0.114761, 0.117094, 0.126646]"
P([O-])([O-])(=O)C(c1c(CO)cccc1)CCN(O)C(=O)C,"[1.319364, -1.014709, -1.014709, -1.011332, -0.256878, 0.08241, -0.003858, 0.097983, -0.574261, -0.167309, -0.132653, -0.12747, -0.137763, -0.141857, -0.053176, -0.038821, -0.437602, 0.567346, -0.584208, -0.48191, 0.075195, 0.063449, 0.063449, 0.375868, 0.093424, 0.099894, 0.100749, 0.100093, 0.070754, 0.070754, 0.078608, 0.078608, 0.381031, 0.153178, 0.153178, 0.153178]"
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]"
Cc1ncc2c(c1-c1noc(C3C=CC=N3)n1)CC[NH2+]C2,"[-0.414587, 0.312544, -0.447849, 0.078217, -0.022206, 0.097625, -0.141966, 0.344621, -0.302148, -0.071355, 0.410361, 0.0329, -0.098482, -0.1547, 0.170608, -0.471413, -0.524756, -0.202155, 0.003204, -0.186413, -0.043855, 0.138999, 0.138999, 0.138999, 0.10986, 0.180794, 0.153139, 0.152533, 0.126357, 0.125091, 0.125091, 0.114047, 0.114047, 0.37476, 0.37476, 0.132165, 0.132165]"
CC(C)(C)c1nc2c(Cl)cc(F)cn2c1C[NH3+],"[-0.384468, 0.230668, -0.384468, -0.384468, 0.124839, -0.523308, 0.203715, 0.08718, -0.074933, -0.268205, 0.266815, -0.144723, -0.16658, 0.05339, -0.033348, -0.017194, -0.441593, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.113154, 0.192828, 0.185877, 0.138001, 0.138001, 0.39453, 0.39453, 0.39453]"
Nc1cc(F)c(-n2nnc(-c3ccccc3)n2)c(F)c1,"[-0.641143, 0.389881, -0.395629, 0.290338, -0.149136, -0.160487, 0.305852, -0.155028, -0.346545, 0.269083, 0.016868, -0.115005, -0.094171, -0.087643, -0.094171, -0.115005, -0.348499, 0.290338, -0.149136, -0.395629, 0.380575, 0.380575, 0.180195, 0.111575, 0.115477, 0.109222, 0.115477, 0.111575, 0.180195]"
COc1ccc(CC(C)(C[NH3+])C(=O)[O-])cc1OC,"[-0.136529, -0.19583, 0.138793, -0.222261, -0.152344, 0.100375, -0.208128, 0.028327, -0.375436, 0.010758, -0.433652, 0.668637, -0.806116, -0.77933, -0.271481, 0.154203, -0.246231, -0.12702, 0.101885, 0.101086, 0.113228, 0.126229, 0.114385, 0.093661, 0.093171, 0.122414, 0.122671, 0.116529, 0.098315, 0.090198, 0.393472, 0.378928, 0.36604, 0.12977, 0.102149, 0.091987, 0.097147]"
O=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21,"[-0.651441, 1.122054, -0.651441, -0.159973, -0.067722, -0.10162, -0.056406, -0.135641, 0.087928, -0.008476, -0.219358, -0.008476, 0.087928, -0.135641, -0.056406, -0.10162, -0.067722, -0.159973, 1.122054, -0.651441, -0.651441, -0.219358, 0.137609, 0.124856, 0.116681, 0.139867, 0.129041, 0.194042, 0.129041, 0.139867, 0.116681, 0.124856, 0.137609, 0.194042]"
N#Cc1cc(C[NH3+])cc(I)n1,"[-0.443848, 0.286402, 0.223319, -0.192587, 0.145043, -0.009999, -0.444783, -0.181757, 0.226346, -0.071404, -0.375998, 0.187427, 0.131459, 0.131459, 0.403573, 0.403573, 0.403573, 0.178201]"
COC(=O)C(C)n1cccc1-c1nc(-c2ccncc2)no1,"[-0.133152, -0.238727, 0.599511, -0.566156, 0.005964, -0.37762, 0.019958, -0.029349, -0.201297, -0.162336, -0.02695, 0.366299, -0.521483, 0.315275, 0.068914, -0.151195, 0.111979, -0.414045, 0.111979, -0.151195, -0.317001, -0.065642, 0.116324, 0.116324, 0.116324, 0.126852, 0.13057, 0.13057, 0.13057, 0.137598, 0.142968, 0.142411, 0.131591, 0.101287, 0.101287, 0.131591]"
C=CCn1c(SCC(=O)Nc2ccccn2)nc(N)cc1=O,"[-0.322286, -0.067167, -0.022635, -0.163563, 0.32145, -0.022031, -0.297372, 0.614933, -0.611228, -0.433449, 0.402019, -0.229318, -0.015502, -0.174105, 0.114598, -0.466591, -0.53388, 0.519226, -0.63794, -0.508637, 0.55028, -0.697438, 0.139683, 0.140565, 0.106604, 0.10719, 0.110936, 0.184983, 0.159205, 0.308933, 0.136644, 0.125073, 0.12658, 0.092364, 0.388727, 0.37928, 0.173868]"
CN(C)c1cc(Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,"[-0.221057, -0.044548, -0.224219, 0.367847, -0.42301, 0.328292, -0.366588, 0.229177, -0.183212, -0.086109, -0.11882, -0.082008, -0.193134, -0.347915, 0.512702, -0.599449, -0.174483, -0.204177, 0.597716, -0.662228, -0.138218, -0.200549, 0.358002, -0.520911, 0.100184, 0.111639, 0.110041, 0.104159, 0.12571, 0.113385, 0.125947, 0.307068, 0.126174, 0.110667, 0.105071, 0.105819, 0.129982, 0.121791, 0.122127, 0.119075, 0.117944, 0.123561, 0.116552]"
[O-]C(=O)[C@]1(C[C@H]([NH3+])C([O-])=O)O[C@H]2[C@H](OC[C@@H](O)[C@H]2[NH2+]C)C1,"[-0.737259, 0.629966, -0.73885, 0.174477, -0.259339, 0.06394, -0.457578, 0.681946, -0.807929, -0.794795, -0.312889, 0.103864, 0.16667, -0.35056, -0.01931, 0.16579, -0.594788, 0.043486, -0.160865, -0.193525, -0.274777, 0.113788, 0.115359, 0.104769, 0.391061, 0.380704, 0.348083, 0.059276, 0.067781, 0.088862, 0.073197, 0.067949, 0.455403, 0.095226, 0.358439, 0.374158, 0.118446, 0.111752, 0.113746, 0.122272, 0.112053]"
COc1cc(C)cc(C)c1C(C)[NH+]1CCC[NH2+]CC1,"[-0.127451, -0.211267, 0.232793, -0.313704, 0.20189, -0.373637, -0.265056, 0.150353, -0.372404, -0.17459, 0.133583, -0.396598, -0.043948, -0.049001, -0.183737, -0.013878, -0.211715, -0.039457, -0.074832, 0.102723, 0.102131, 0.112226, 0.129468, 0.121977, 0.12124, 0.122713, 0.114002, 0.12705, 0.12662, 0.126548, 0.102362, 0.130052, 0.135728, 0.138379, 0.284971, 0.102677, 0.123429, 0.128001, 0.124851, 0.104835, 0.119407, 0.382001, 0.381981, 0.134969, 0.134634, 0.147933, 0.149751]"
[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]"
NC(=O)c1nc(N)c2ccnc-2n1C1OC(CO)C(O)C1O,"[-0.653466, 0.568706, -0.664461, 0.237457, -0.521467, 0.477531, -0.619353, -0.197257, -0.263504, -0.00343, -0.45696, 0.27263, -0.127384, 0.22533, -0.346453, 0.116143, 0.062278, -0.6148, 0.116143, -0.632444, 0.129984, -0.618457, 0.404875, 0.404875, 0.393876, 0.393876, 0.136096, 0.113073, 0.079007, 0.070284, 0.069351, 0.069351, 0.422223, 0.070284, 0.356313, 0.079772, 0.449976]"
C#CCN1C(=[NH2+])[C@H](c2cccc(C)c2C)N=C1CC,"[-0.359061, -0.017602, -0.010779, -0.15233, 0.427389, -0.545179, 0.013411, -0.002327, -0.153137, -0.09503, -0.159701, 0.104414, -0.370241, 0.061531, -0.376485, -0.488696, 0.375529, -0.17448, -0.307306, 0.281003, 0.156959, 0.156959, 0.411104, 0.411104, 0.155812, 0.109973, 0.108315, 0.110845, 0.11959, 0.11959, 0.11959, 0.127511, 0.127511, 0.127511, 0.129412, 0.129412, 0.109293, 0.109293, 0.109293]"
CC[NH2+]Cc1ccoc1CN1CCOCC1(C)C,"[-0.361027, 0.05172, -0.189681, -0.023321, -0.072897, -0.251479, 0.027635, -0.174838, 0.161277, -0.103144, -0.250063, -0.081164, 0.057084, -0.342023, -0.003957, 0.261923, -0.417144, -0.417144, 0.121811, 0.121811, 0.121811, 0.100248, 0.100248, 0.35225, 0.35225, 0.118913, 0.118913, 0.163457, 0.130645, 0.098416, 0.098416, 0.074373, 0.074373, 0.059795, 0.059795, 0.075831, 0.075831, 0.118176, 0.118176, 0.118176, 0.118176, 0.118176, 0.118176]"
Fc1cncc(-c2cc3c(cc2)CC(C)(C)CC32N=C(N)OC2)c1,"[-0.153264, 0.263134, -0.047781, -0.375922, 0.038756, 0.057419, 0.047318, -0.1663, -0.005992, 0.072768, -0.145515, -0.144943, -0.227973, 0.239606, -0.389778, -0.384729, -0.255376, 0.238817, -0.724908, 0.646575, -0.728677, -0.330681, -0.002294, -0.217903, 0.132176, 0.095195, 0.104705, 0.114853, 0.11097, 0.091428, 0.097369, 0.11035, 0.103009, 0.108851, 0.112361, 0.105639, 0.105021, 0.089527, 0.095467, 0.389585, 0.392615, 0.087332, 0.085963, 0.165228]"
O=C1C[C@]2(Oc3cc(OC)ccc3)C[C@H](C1)CCC2,"[-0.594723, 0.577234, -0.376151, 0.336838, -0.33353, 0.305742, -0.363924, 0.287204, -0.250261, -0.127477, -0.28453, -0.037987, -0.278956, -0.263759, 0.068545, -0.316206, -0.15941, -0.113025, -0.227398, 0.143794, 0.143794, 0.150114, 0.105571, 0.105571, 0.105571, 0.125629, 0.112413, 0.13079, 0.103534, 0.103534, 0.063495, 0.127556, 0.127556, 0.075751, 0.075751, 0.07707, 0.07707, 0.098605, 0.098605]"
CC([NH3+])C(=O)c1cnc2ccc(Br)cc2c1,"[-0.395137, 0.129466, -0.477588, 0.408878, -0.488518, -0.087926, 0.126705, -0.423716, 0.213434, -0.140818, -0.102746, 0.115147, -0.124885, -0.178063, 0.051508, -0.076295, 0.136215, 0.136215, 0.136215, 0.128544, 0.405665, 0.405665, 0.405665, 0.096441, 0.133731, 0.142424, 0.159555, 0.164219]"
Cc1ccc(CNC(=O)c2c(C)c3c(O)nncn3c2C)cc1,"[-0.373443, 0.153478, -0.162884, -0.146241, 0.057804, -0.002924, -0.388559, 0.5852, -0.673157, -0.233294, 0.083424, -0.350886, -0.064944, 0.448049, -0.485213, -0.449963, -0.311666, 0.142368, -0.029948, 0.189255, -0.39139, -0.146241, -0.162884, 0.117302, 0.117302, 0.117302, 0.111267, 0.105675, 0.087898, 0.087898, 0.349105, 0.122481, 0.122481, 0.122481, 0.475137, 0.14356, 0.139077, 0.139077, 0.139077, 0.105675, 0.111267]"
O=c1c(C[NH+]2CCCCC2)coc(O)c1C[NH+]1CCCC1,"[-0.588341, 0.4038, -0.147456, -0.05265, -0.007408, -0.041696, -0.151387, -0.132265, -0.151387, -0.041696, 0.108632, -0.176264, 0.50275, -0.47961, -0.299479, -0.048565, 0.037528, -0.039997, -0.138198, -0.138198, -0.039997, 0.128987, 0.128987, 0.32452, 0.111476, 0.111476, 0.095333, 0.095333, 0.080713, 0.080713, 0.095333, 0.095333, 0.111476, 0.111476, 0.176992, 0.497549, 0.129703, 0.129703, 0.316524, 0.11003, 0.11003, 0.090035, 0.090035, 0.090035, 0.090035, 0.11003, 0.11003]"
O=c1n(C)c(=O)c2n(C)c(OCc3cc4c(cc3)cccc4)cc2n1C,"[-0.681875, 0.590105, -0.173626, -0.20293, 0.474488, -0.649064, -0.165676, -0.01475, -0.203818, 0.339458, -0.235748, 0.031322, 0.064495, -0.198464, 0.068667, 0.063633, -0.141075, -0.142482, -0.14676, -0.097675, -0.097883, -0.150596, -0.444052, 0.163815, -0.114726, -0.198485, 0.120403, 0.120403, 0.120403, 0.121808, 0.121808, 0.121808, 0.092621, 0.092621, 0.12294, 0.117041, 0.117774, 0.110966, 0.107249, 0.107249, 0.114759, 0.176583, 0.125755, 0.125755, 0.125755]"
FC(F)(F)C1=CC(=O)N[C@@H]2C=C(NCC(C)C)C(C)=C[C@@H]12,"[-0.245699, 0.757049, -0.245699, -0.245699, -0.075988, -0.231817, 0.612656, -0.714349, -0.434826, 0.174493, -0.301374, 0.174142, -0.459308, -0.017446, 0.097251, -0.362542, -0.362542, 0.092867, -0.365853, -0.205111, -0.032908, 0.173163, 0.378474, 0.047559, 0.14157, 0.287323, 0.062781, 0.062781, 0.040405, 0.103805, 0.103805, 0.103805, 0.103805, 0.103805, 0.103805, 0.121712, 0.121712, 0.121712, 0.104129, 0.106549]"
[NH+]1(CCc2ccccc2)CCC(N(N)c2ccccc2)CC1,"[-0.016497, -0.033237, -0.206964, 0.109131, -0.160247, -0.093184, -0.114062, -0.094865, -0.164214, -0.031631, -0.204067, 0.101578, -0.142382, -0.628587, 0.143358, -0.173201, -0.083617, -0.111732, -0.081293, -0.170649, -0.206822, -0.027257, 0.335672, 0.114052, 0.102051, 0.101506, 0.113366, 0.11519, 0.103454, 0.107, 0.106038, 0.114361, 0.115011, 0.122492, 0.092467, 0.098331, 0.050421, 0.289413, 0.313093, 0.126074, 0.108758, 0.104886, 0.107659, 0.110227, 0.101113, 0.105912, 0.115372, 0.116523]"
C#CCNc1nc(CC[NH3+])nc2sc(C)c(C)c12,"[-0.393201, -0.016108, 0.049456, -0.379197, 0.410373, -0.571979, 0.45138, -0.265454, 0.069579, -0.442613, -0.540143, 0.202722, -0.017817, 0.04059, -0.354535, 0.057609, -0.355322, -0.177487, 0.280529, 0.114188, 0.114188, 0.335724, 0.119455, 0.119455, 0.094161, 0.094161, 0.39928, 0.39928, 0.39928, 0.132768, 0.132768, 0.132768, 0.121381, 0.121381, 0.121381]"
Cc1ccc(C(O)CNC(=O)Nc2cc(C)ccc2C)cc1,"[-0.375934, 0.155545, -0.164977, -0.136265, 0.010342, 0.195494, -0.62983, -0.023878, -0.461222, 0.699098, -0.705691, -0.466968, 0.187312, -0.273236, 0.16213, -0.368434, -0.200604, -0.1533, 0.045373, -0.362239, -0.136265, -0.164977, 0.117709, 0.117709, 0.117709, 0.111576, 0.104883, 0.043863, 0.433507, 0.082654, 0.082654, 0.341562, 0.346882, 0.123112, 0.116875, 0.116875, 0.116875, 0.108922, 0.108302, 0.120131, 0.120131, 0.120131, 0.104883, 0.111576]"
CC1=CN2C(=NC(O)(c3ccc(C)cc3)C2CC(=O)N(C)C)C=C1,"[-0.365407, 0.060314, -0.031811, -0.046926, 0.367044, -0.753774, 0.424545, -0.655996, -0.029474, -0.111494, -0.164762, 0.16395, -0.377497, -0.164762, -0.111494, 0.049948, -0.315452, 0.527172, -0.660524, -0.055961, -0.228819, -0.228819, -0.230011, -0.075448, 0.118168, 0.118168, 0.118168, 0.116963, 0.441267, 0.103475, 0.111656, 0.118089, 0.118089, 0.118089, 0.111656, 0.103475, 0.089677, 0.134355, 0.134355, 0.114639, 0.114639, 0.114639, 0.114639, 0.114639, 0.114639, 0.140321, 0.131652]"
COc1cc2c(C#N)c(OC)nc3c2c(n1)NC1(CCCCC1)N3,"[-0.120881, -0.237261, 0.459632, -0.399385, 0.185174, -0.264032, 0.37492, -0.623402, 0.440308, -0.216994, -0.123556, -0.566052, 0.445008, -0.277591, 0.445008, -0.579704, -0.435433, 0.407072, -0.237307, -0.113734, -0.127203, -0.113734, -0.237307, -0.435433, 0.105179, 0.105179, 0.105179, 0.147639, 0.110264, 0.110264, 0.110264, 0.357687, 0.102628, 0.102628, 0.074544, 0.074544, 0.066928, 0.066928, 0.074544, 0.074544, 0.102628, 0.102628, 0.357687]"
Cc1c2c([o+]c3c1CCc1ccccc1-3)-c1ccccc1CC2,"[-0.395109, 0.194819, -0.04181, 0.242974, -0.108971, 0.242974, -0.04181, -0.147724, -0.171194, 0.107517, -0.15403, -0.055093, -0.105632, -0.09636, -0.061225, -0.061225, -0.09636, -0.105632, -0.055093, -0.15403, 0.107517, -0.171194, -0.147724, 0.15337, 0.15337, 0.15337, 0.109788, 0.109788, 0.105032, 0.105032, 0.121886, 0.11506, 0.120886, 0.119679, 0.119679, 0.120886, 0.11506, 0.121886, 0.105032, 0.105032, 0.109788, 0.109788]"
Clc1ccc2cnn(I)c2n1,"[-0.125514, 0.336068, -0.22625, -0.011104, -0.058494, -0.001865, -0.322145, -0.021453, 0.157239, 0.290358, -0.474529, 0.155861, 0.145587, 0.156242]"
Clc1ncc(CN(c2n(C)/c(=N/[H])sc2[N+]([O-])=O)CC)cc1,"[-0.146262, 0.303343, -0.430899, 0.093016, 0.031191, -0.079859, -0.135837, 0.271375, -0.072149, -0.218451, 0.378324, -0.716904, 0.392488, -0.029843, -0.163044, 0.612495, -0.572163, -0.492834, 0.027127, -0.358321, -0.066764, -0.192244, 0.101147, 0.115727, 0.115727, 0.13436, 0.13436, 0.13436, 0.084808, 0.084808, 0.119261, 0.119261, 0.119261, 0.143635, 0.159498]"
CCCCn1nnnc1CN1c2ccccc2NC(=O)C1(C)C,"[-0.32401, -0.070547, -0.155568, -0.066769, 0.094452, -0.172399, -0.144299, -0.333321, 0.252657, -0.111064, -0.201773, 0.089458, -0.200163, -0.107597, -0.116591, -0.191065, 0.142713, -0.39479, 0.533462, -0.657483, 0.192402, -0.402886, -0.402886, 0.100668, 0.100668, 0.100668, 0.071193, 0.071193, 0.082816, 0.082816, 0.118535, 0.118535, 0.139861, 0.139861, 0.116102, 0.110852, 0.106198, 0.133659, 0.389351, 0.127515, 0.127515, 0.127515, 0.127515, 0.127515, 0.127515]"
N#CC1(C(=O)NCCC(O)(c2ccccc2)C(F)(F)F)CCCC1,"[-0.518207, 0.327737, 0.002021, 0.535842, -0.636087, -0.399377, 0.050638, -0.220652, 0.151602, -0.575423, 0.004655, -0.13552, -0.089457, -0.101474, -0.089457, -0.13552, 0.688789, -0.243916, -0.243916, -0.243916, -0.16142, -0.1171, -0.1171, -0.16142, 0.345573, 0.07035, 0.07035, 0.117257, 0.117257, 0.435728, 0.115529, 0.111344, 0.109282, 0.111344, 0.115529, 0.1002, 0.1002, 0.077083, 0.077083, 0.077083, 0.077083, 0.1002, 0.1002]"
COc1cc(Br)cnc1N(C)C(=O)OC(C)(C)C,"[-0.133377, -0.166343, 0.175742, -0.221273, 0.090648, -0.106345, 0.025764, -0.413017, 0.22852, -0.242449, -0.209466, 0.708088, -0.660369, -0.343132, 0.453702, -0.432733, -0.432733, -0.432733, 0.113221, 0.113221, 0.113221, 0.166612, 0.114809, 0.114861, 0.114861, 0.114861, 0.127315, 0.127315, 0.127315, 0.127315, 0.127315, 0.127315, 0.127315, 0.127315, 0.127315]"
CC(C)([NH3+])c1nc2cccc(F)c2n1-c1ccccc1N,"[-0.428989, 0.329192, -0.428989, -0.504217, 0.24245, -0.513749, 0.172844, -0.188476, -0.073274, -0.249025, 0.234686, -0.149857, -0.033139, -0.06634, 0.017813, -0.145627, -0.149612, -0.072402, -0.223222, 0.247013, -0.655362, 0.13971, 0.13971, 0.13971, 0.13971, 0.13971, 0.13971, 0.408204, 0.408204, 0.408204, 0.127867, 0.114896, 0.14855, 0.12767, 0.107924, 0.109021, 0.130265, 0.354608, 0.354608]"
CCCC(C)(Nc1ccc(C(=O)OC)nn1)C(=O)[O-],"[-0.325851, -0.066405, -0.195259, 0.184168, -0.405802, -0.377143, 0.392591, -0.199846, -0.047999, -0.009662, 0.576071, -0.63783, -0.239993, -0.125046, -0.204536, -0.337592, 0.661116, -0.771997, -0.791637, 0.098207, 0.098207, 0.098207, 0.069232, 0.069232, 0.086943, 0.086943, 0.125674, 0.125674, 0.125674, 0.29866, 0.1556, 0.142095, 0.114102, 0.114102, 0.114102]"
COc1nn(C)cc1C(=O)Oc1ccc2c(c1)ncn2C,"[-0.121031, -0.212192, 0.376114, -0.515064, 0.252007, -0.263418, -0.041348, -0.319068, 0.647977, -0.618104, -0.29255, 0.251483, -0.207709, -0.148234, 0.064664, 0.177591, -0.27553, -0.580747, 0.139777, 0.013191, -0.225858, 0.12089, 0.105341, 0.108496, 0.134429, 0.149971, 0.130502, 0.176946, 0.14279, 0.131727, 0.162914, 0.151222, 0.119532, 0.123946, 0.139342]"
COC(=O)C1C2CC(=O)C(c3ccccc32)C1C(=O)OC,"[-0.12918, -0.249287, 0.618256, -0.581759, -0.174456, -0.002345, -0.313312, 0.53832, -0.558094, -0.156247, 0.029662, -0.134899, -0.101404, -0.094384, -0.140512, 0.031215, -0.147593, 0.621462, -0.580701, -0.240755, -0.130021, 0.114755, 0.114755, 0.114755, 0.11124, 0.097003, 0.148485, 0.148485, 0.114173, 0.121777, 0.107595, 0.10938, 0.1173, 0.132061, 0.114755, 0.114755, 0.114755]"
Cc1cc(Sc2ncccc2Br)n(C)n1,"[-0.384595, 0.270272, -0.33105, 0.064093, -0.100879, 0.172502, -0.385917, 0.108806, -0.114107, -0.06787, 0.03305, -0.076507, 0.202512, -0.255159, -0.482226, 0.130984, 0.130984, 0.130984, 0.167725, 0.109893, 0.143073, 0.1504, 0.127677, 0.127677, 0.127677]"
CCOc1cc(C)c(C(O)(CC)CC(=O)[O-])cc1C,"[-0.373688, 0.118919, -0.280394, 0.204418, -0.306409, 0.141254, -0.367932, -0.091124, 0.353631, -0.62865, -0.169146, -0.319431, -0.357135, 0.753772, -0.871528, -0.809541, -0.185336, 0.039781, -0.353778, 0.117063, 0.117063, 0.117063, 0.064774, 0.064774, 0.127972, 0.112071, 0.112071, 0.112071, 0.418119, 0.07663, 0.07663, 0.099315, 0.099315, 0.099315, 0.120582, 0.120582, 0.106376, 0.11351, 0.11351, 0.11351]"
O=C1OC(C[NH2+]CC[NH+](C)C)CC1(c1ccccc1)c1ccccc1,"[-0.586582, 0.601594, -0.306162, 0.189531, -0.089126, -0.16972, -0.050791, -0.084488, 0.088083, -0.245942, -0.261639, -0.247513, -0.044858, 0.066485, -0.136951, -0.09044, -0.106192, -0.08979, -0.15314, 0.054136, -0.13698, -0.089766, -0.098285, -0.091243, -0.148502, 0.090251, 0.133912, 0.148508, 0.351999, 0.369278, 0.142138, 0.129732, 0.136103, 0.140452, 0.337622, 0.140569, 0.144815, 0.150412, 0.152479, 0.153298, 0.143649, 0.128741, 0.12209, 0.113615, 0.110179, 0.107645, 0.109996, 0.110707, 0.105838, 0.112788, 0.108092, 0.110259, 0.123116]"
Cc1nn(-c2ccccc2)c(Cl)c1Br,"[-0.382985, 0.241239, -0.413096, 0.097751, 0.140802, -0.167295, -0.077327, -0.09963, -0.077327, -0.167295, 0.112423, -0.037429, -0.144619, -0.046342, 0.1375, 0.1375, 0.1375, 0.130109, 0.117272, 0.113868, 0.117272, 0.130109]"
CC(C)C(Oc1ccccc1C#N)C(=O)Nn1cnc2ccccc12,"[-0.364557, 0.088286, -0.364557, 0.015542, -0.23688, 0.253854, -0.229773, -0.026514, -0.131623, -0.085121, -0.081184, 0.352532, -0.538767, 0.512269, -0.588266, -0.338212, 0.065916, 0.137963, -0.520222, 0.153481, -0.155779, -0.107755, -0.09121, -0.167722, 0.060609, 0.111976, 0.111976, 0.111976, 0.06592, 0.111976, 0.111976, 0.111976, 0.125303, 0.142067, 0.125133, 0.121781, 0.138847, 0.365495, 0.156443, 0.128189, 0.108751, 0.11026, 0.127644]"
s1c2nc3c(cc2c2ncnc(NCCO)c12)CSC(C)(C)C3,"[0.021352, 0.178664, -0.441752, 0.251612, 0.017872, -0.081236, -0.057125, 0.227821, -0.50952, 0.278294, -0.50454, 0.40744, -0.351935, 0.002716, 0.108628, -0.63712, -0.185223, -0.168563, -0.231009, 0.247077, -0.386223, -0.386223, -0.269065, 0.131204, 0.089175, 0.331809, 0.068041, 0.068041, 0.062224, 0.062224, 0.441126, 0.128048, 0.128048, 0.121811, 0.121811, 0.121811, 0.121811, 0.121811, 0.121811, 0.113628, 0.113628]"
O=C(N)c1[nH]nc([C@H]2[NH2+][C@H](CO)[C@H](O)[C@@H]2O)c1N,"[-0.712018, 0.598467, -0.68522, -0.125669, -0.10359, -0.30573, -0.001228, 0.069092, -0.23461, 0.04001, 0.077779, -0.605558, 0.154125, -0.609703, 0.148959, -0.56717, 0.168723, -0.658437, 0.389052, 0.38327, 0.357988, 0.133499, 0.361237, 0.347162, 0.118848, 0.071735, 0.082418, 0.439015, 0.064936, 0.422027, 0.065579, 0.457832, 0.322907, 0.334277]"
O=C1CCCCN1Cn1nnnc1C=Cc1ccccc1,"[-0.675051, 0.564555, -0.263283, -0.092931, -0.160947, -0.028522, -0.172052, 0.040777, 0.053729, -0.107775, -0.155472, -0.381613, 0.284493, -0.210399, -0.05394, 0.080222, -0.134196, -0.096518, -0.096846, -0.096518, -0.134196, 0.124926, 0.124926, 0.077162, 0.077162, 0.077578, 0.077578, 0.09026, 0.09026, 0.131509, 0.131509, 0.151566, 0.119135, 0.115479, 0.110852, 0.110247, 0.110852, 0.115479]"
S(C1=C(C#N)C(c2occc2)/C(=C(\OCC)O)C(C)=N1)CC([O-])=O,"[-0.05964, 0.199688, -0.165405, 0.34866, -0.617515, -0.017364, 0.179351, -0.171808, 0.009743, -0.210649, -0.246257, -0.29932, 0.520394, -0.23926, 0.095326, -0.355528, -0.472359, 0.378242, -0.413672, -0.485275, -0.293284, 0.756183, -0.824934, -0.824158, 0.09829, 0.124941, 0.146326, 0.154997, 0.095805, 0.096698, 0.119144, 0.119915, 0.120812, 0.465118, 0.124745, 0.138769, 0.142651, 0.132664, 0.127964]"
COC(=O)c1ncsc1S(=O)(=O)N(C)C,"[-0.129232, -0.246826, 0.587646, -0.56213, 0.081109, -0.334987, 0.04574, 0.216894, -0.225174, 1.126995, -0.601826, -0.601826, -0.198191, -0.22227, -0.22227, 0.119848, 0.119848, 0.119848, 0.201513, 0.120882, 0.120882, 0.120882, 0.120882, 0.120882, 0.120882]"
COc1ccc(C(CC#N)C2CCOC(C)(C)C2)cc1,"[-0.127617, -0.25652, 0.254131, -0.227626, -0.12402, 0.035421, -0.026141, -0.226548, 0.407725, -0.580545, 0.014661, -0.207324, 0.07834, -0.3952, 0.389015, -0.430251, -0.430251, -0.262627, -0.12402, -0.227626, 0.105352, 0.105352, 0.105352, 0.128941, 0.115399, 0.07126, 0.155528, 0.155528, 0.05932, 0.090183, 0.090183, 0.060084, 0.060084, 0.121233, 0.121233, 0.121233, 0.121233, 0.121233, 0.121233, 0.096357, 0.096357, 0.115399, 0.128941]"
CC(C)c1cccc(S(N)(=O)=O)c1OC1CC1,"[-0.361081, 0.098845, -0.361081, -0.006636, -0.092834, -0.093946, -0.081842, -0.219268, 1.300817, -0.793198, -0.679188, -0.679188, 0.205647, -0.309571, 0.170106, -0.271755, -0.271755, 0.107999, 0.107999, 0.107999, 0.05324, 0.107999, 0.107999, 0.107999, 0.118216, 0.121677, 0.113727, 0.403052, 0.403052, 0.075131, 0.127458, 0.127458, 0.127458, 0.127458]"
c1cnc2c(c1)C1OC(S2)c2cccnc2S1,"[-0.152138, 0.118926, -0.420761, 0.18819, -0.057491, -0.057759, 0.157612, -0.272715, 0.156803, -0.148062, -0.058553, -0.054709, -0.154672, 0.119731, -0.421374, 0.189731, -0.148791, 0.131383, 0.099097, 0.138761, 0.139119, 0.138869, 0.137756, 0.132408, 0.09864]"
CCOC(=O)C=C(C)Nc1ccnn1-c1ccccc1,"[-0.366104, 0.132069, -0.333031, 0.644834, -0.674368, -0.512753, 0.409111, -0.414314, -0.377047, 0.263013, -0.31873, 0.020919, -0.410199, 0.064817, 0.148571, -0.169213, -0.078, -0.104913, -0.0769, -0.167927, 0.114877, 0.119426, 0.115145, 0.062625, 0.061109, 0.158756, 0.131014, 0.150984, 0.143474, 0.35636, 0.174317, 0.135246, 0.129041, 0.115268, 0.112365, 0.115402, 0.124757]"
Cc1c(O)cc(N)c2c1C[NH+]1CC(O)CC1C2O,"[-0.346113, -0.049636, 0.288988, -0.548578, -0.399855, 0.298518, -0.721327, -0.193984, 0.002312, -0.079574, 0.025678, -0.108946, 0.261506, -0.647322, -0.270303, 0.060733, 0.194444, -0.564939, 0.112883, 0.112883, 0.112883, 0.459276, 0.155657, 0.340346, 0.340346, 0.117763, 0.117763, 0.338951, 0.127149, 0.127149, 0.048761, 0.450926, 0.118681, 0.118681, 0.095299, 0.055383, 0.447617]"
CCOc1cc(CO)c(Cl)cc1OCC(N)=O,"[-0.36307, 0.118832, -0.229705, 0.150528, -0.254931, 0.015423, 0.099991, -0.599071, 0.087727, -0.138693, -0.258361, 0.154705, -0.249282, -0.086726, 0.640629, -0.704341, -0.720302, 0.116756, 0.116756, 0.116756, 0.068608, 0.068608, 0.115594, 0.059756, 0.059756, 0.439817, 0.153826, 0.116052, 0.116052, 0.394155, 0.394155]"
[S+]1(=O)(O)N=C(Oc2cc(C)ccc2)c2c1cccc2,"[1.238073, -0.46806, -0.535298, -0.585513, 0.485709, -0.176107, 0.247388, -0.262426, 0.186395, -0.379465, -0.172016, -0.061858, -0.217615, -0.043801, -0.155984, -0.023941, -0.060324, -0.032006, -0.058661, 0.544886, 0.155524, 0.125994, 0.123975, 0.123781, 0.118928, 0.119024, 0.152402, 0.166236, 0.145272, 0.138542, 0.160945]"
CCC(OC(=O)c1sccc1C1CC1)C(=O)Nc1cc(C)on1,"[-0.328343, -0.122797, 0.062005, -0.306501, 0.639598, -0.576155, -0.233321, 0.110195, -0.157615, -0.168372, 0.103554, -0.040616, -0.226726, -0.226726, 0.557249, -0.590122, -0.411602, 0.388391, -0.402734, 0.33949, -0.420176, -0.094315, -0.419171, 0.10984, 0.10984, 0.10984, 0.096637, 0.096637, 0.10444, 0.172915, 0.141761, 0.088649, 0.116292, 0.116292, 0.116292, 0.116292, 0.37049, 0.203643, 0.151651, 0.151651, 0.151651]"
O(Cc1ccccc1)CC12[NH2+]C(c3c1cccc3)Cc1c2cccc1,"[-0.238742, 0.018402, 0.073073, -0.156152, -0.095343, -0.111567, -0.094859, -0.138255, -0.022832, 0.182582, -0.290214, 0.137349, 0.000575, -0.018386, -0.116933, -0.097141, -0.09525, -0.133224, -0.226319, 0.068481, -0.035568, -0.124662, -0.10206, -0.092652, -0.149547, 0.068565, 0.072243, 0.110866, 0.10489, 0.106185, 0.105219, 0.102446, 0.092188, 0.081885, 0.378393, 0.377888, 0.113885, 0.108171, 0.112549, 0.109449, 0.125799, 0.121138, 0.118512, 0.107068, 0.112217, 0.109571, 0.120116]"
S([C@@H]1CN(C(=O)[C@@H](CS)C)[C@H](C([O-])=O)C1)C,"[-0.180828, 0.022497, -0.052324, -0.171489, 0.503006, -0.658316, -0.039362, -0.116116, -0.308461, -0.343912, 0.001428, 0.674384, -0.787086, -0.837779, -0.186095, -0.339641, 0.092617, 0.094141, 0.085087, 0.091536, 0.106375, 0.11087, 0.187357, 0.117164, 0.11393, 0.109012, 0.079268, 0.094939, 0.111355, 0.132203, 0.153398, 0.14084]"
O1c2c(cccc2)C2NC(NC#N)=NC1(C)C2CC,"[-0.347237, 0.238683, -0.088295, -0.117212, -0.138404, -0.07866, -0.221163, 0.132929, -0.462798, 0.560991, -0.400761, 0.518322, -0.641916, -0.700822, 0.460736, -0.436816, -0.144584, -0.088768, -0.325879, 0.119338, 0.106481, 0.109966, 0.134674, 0.086234, 0.359918, 0.405821, 0.134712, 0.136539, 0.132076, 0.098377, 0.074894, 0.072493, 0.103327, 0.104041, 0.102763]"
ClCCN([P@@]1(=O)OCC[C@H]2N1CCCC2)CCCl,"[-0.162661, -0.05971, 0.002988, -0.409469, 1.194857, -0.717661, -0.397927, 0.100506, -0.231648, 0.146109, -0.414976, 0.008804, -0.144764, -0.120201, -0.174672, 0.002988, -0.05971, -0.162661, 0.092907, 0.092907, 0.076519, 0.076519, 0.05549, 0.05549, 0.101515, 0.101515, 0.020538, 0.06393, 0.06393, 0.082839, 0.082839, 0.066614, 0.066614, 0.080398, 0.080398, 0.076519, 0.076519, 0.092907, 0.092907]"
NC(=[NH2+])C[C@H](c1ccccc1)[N@@H+]1CCCC[C@H]1CO,"[-0.622874, 0.611442, -0.628678, -0.345676, 0.087432, 0.011315, -0.132976, -0.086989, -0.088571, -0.086989, -0.132976, -0.070269, -0.040736, -0.15069, -0.126017, -0.17868, 0.080732, 0.052604, -0.592741, 0.411434, 0.411434, 0.398879, 0.398879, 0.164048, 0.164048, 0.117358, 0.12196, 0.112818, 0.111288, 0.112818, 0.12196, 0.331332, 0.116644, 0.116644, 0.095849, 0.095849, 0.082448, 0.082448, 0.094714, 0.094714, 0.086829, 0.077365, 0.077365, 0.442209]"
CC(C)(C)C#CC([NH+]1CCOCC1)[NH+]1CCOCC1,"[-0.385608, 0.293137, -0.385608, -0.385608, 0.001736, -0.233333, 0.218778, -0.051312, -0.09596, 0.036128, -0.32886, 0.036128, -0.09596, -0.051312, -0.09596, 0.036128, -0.32886, 0.036128, -0.09596, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.121189, 0.171125, 0.339284, 0.14517, 0.14517, 0.096803, 0.096803, 0.096803, 0.096803, 0.14517, 0.14517, 0.339284, 0.14517, 0.14517, 0.096803, 0.096803, 0.096803, 0.096803, 0.14517, 0.14517]"
Cc1nscc1C(=O)OC(c1nccn1C)C(C)C,"[-0.399624, 0.352483, -0.491615, 0.262294, -0.134199, -0.179641, 0.618988, -0.573791, -0.294195, 0.091059, 0.215145, -0.493165, -0.061793, -0.137671, 0.047651, -0.235327, 0.076106, -0.364999, -0.358952, 0.142952, 0.143913, 0.138592, 0.191307, 0.071456, 0.125148, 0.152276, 0.124404, 0.142565, 0.119688, 0.060114, 0.109061, 0.107765, 0.118126, 0.104002, 0.112481, 0.097398]"
Cc1ccccc1C([NH3+])(CC(=O)[O-])C(=O)OC(C)(C)C,"[-0.401074, 0.123094, -0.151021, -0.088264, -0.098143, -0.114032, -0.054127, 0.156141, -0.472036, -0.37456, 0.732782, -0.80913, -0.751246, 0.551871, -0.543535, -0.305286, 0.452793, -0.432699, -0.432699, -0.432699, 0.131753, 0.131753, 0.131753, 0.114424, 0.110932, 0.109057, 0.106823, 0.376568, 0.376568, 0.376568, 0.154222, 0.154222, 0.129914, 0.129914, 0.129914, 0.129914, 0.129914, 0.129914, 0.129914, 0.129914, 0.129914]"
CC1(c2ccccc2F)CC2(CC[NH2+]1)OCCO2,"[-0.430318, 0.310447, -0.117657, -0.121696, -0.116024, -0.055916, -0.230631, 0.2669, -0.148657, -0.369053, 0.471292, -0.288459, 0.030045, -0.246193, -0.373847, 0.04419, 0.04419, -0.373847, 0.138597, 0.138597, 0.138597, 0.137717, 0.116304, 0.115138, 0.149026, 0.135549, 0.135549, 0.127667, 0.127667, 0.112612, 0.112612, 0.356534, 0.356534, 0.076633, 0.076633, 0.076633, 0.076633]"
Cn1nc2n(c1=O)CCN(CC(O)COCc1ccco1)C2,"[-0.230931, 0.003829, -0.453581, 0.30955, -0.18613, 0.558398, -0.661706, -0.016355, -0.059509, -0.218986, -0.094007, 0.207628, -0.637499, -0.030535, -0.316681, -0.016075, 0.169943, -0.239299, -0.20462, 0.021973, -0.186004, -0.117609, 0.12569, 0.12569, 0.12569, 0.098553, 0.098553, 0.09105, 0.09105, 0.087429, 0.087429, 0.042568, 0.422839, 0.075267, 0.075267, 0.094688, 0.094688, 0.160579, 0.147804, 0.126828, 0.113273, 0.113273]"
CN1CC=C(Cc2ccccc2Br)C1=[NH2+],"[-0.229909, -0.035843, -0.064088, -0.115104, -0.020675, -0.195658, 0.071062, -0.138217, -0.096905, -0.081179, -0.145618, 0.055535, -0.132066, 0.382888, -0.589991, 0.130028, 0.130028, 0.130028, 0.13574, 0.13574, 0.155828, 0.120445, 0.120445, 0.12243, 0.113382, 0.117005, 0.129731, 0.397469, 0.397469]"
Clc1c([N+]([O-])=O)c([N+]([O-])=O)c2[nH]c(=O)c(=O)[nH]c2c1,"[-0.047045, 0.120313, -0.040645, 0.57797, -0.355234, -0.35734, -0.045395, 0.584736, -0.35269, -0.347444, 0.133465, -0.330786, 0.474862, -0.557755, 0.467147, -0.577447, -0.329568, 0.19776, -0.20413, 0.365927, 0.405033, 0.218268]"
Fc1c(-c2ccc(F)cc2)ccc(C(F)(F)C(=O)N)c1,"[-0.151592, 0.261775, -0.044426, 0.044414, -0.103142, -0.231775, 0.300338, -0.170557, -0.231775, -0.103142, -0.105299, -0.124639, -0.042522, 0.420275, -0.215741, -0.215741, 0.509888, -0.662125, -0.647138, -0.235821, 0.119205, 0.151421, 0.151421, 0.119205, 0.126906, 0.123616, 0.4027, 0.4027, 0.151575]"
CNC(=O)Oc1ccc2c(c1)C1CC[NH+](C)C1N2C,"[-0.157581, -0.414184, 0.736975, -0.727208, -0.314577, 0.242901, -0.199393, -0.166478, 0.10916, 0.018788, -0.232848, -0.06921, -0.17057, -0.02354, -0.010379, -0.242975, 0.158316, -0.201026, -0.221327, 0.103921, 0.103921, 0.103921, 0.382679, 0.143836, 0.130117, 0.150054, 0.103664, 0.10424, 0.10424, 0.11947, 0.11947, 0.351017, 0.142301, 0.142301, 0.142301, 0.102324, 0.111792, 0.111792, 0.111792]"
Cc1cc(Br)c(Cl)c2sc(C[NH3+])nc12,"[-0.363489, 0.130415, -0.192486, 0.055338, -0.094098, 0.062272, -0.081438, -0.076203, 0.033967, 0.19741, -0.024925, -0.42354, -0.38543, 0.130132, 0.126405, 0.126405, 0.126405, 0.145393, 0.154034, 0.154034, 0.3998, 0.3998, 0.3998]"
CC1C[NH2+]C(c2ccc(SC(C)C)cc2)CO1,"[-0.411952, 0.228754, -0.089085, -0.200265, 0.064272, 0.026949, -0.131995, -0.12834, 0.081006, -0.218409, 0.142445, -0.362057, -0.362057, -0.12834, -0.131995, 0.006197, -0.345963, 0.127199, 0.127199, 0.127199, 0.057154, 0.127041, 0.127041, 0.367015, 0.367015, 0.108489, 0.123862, 0.1209, 0.066701, 0.115078, 0.115078, 0.115078, 0.115078, 0.115078, 0.115078, 0.1209, 0.123862, 0.089397, 0.089397]"
Cn1ncnc1NC(=O)c1sccc1OC(F)F,"[-0.250157, 0.150417, -0.40281, 0.179687, -0.563229, 0.415852, -0.472508, 0.641647, -0.620039, -0.282389, 0.121326, -0.156003, -0.236328, 0.26865, -0.322006, 0.594526, -0.230527, -0.23118, 0.139268, 0.136227, 0.146499, 0.14745, 0.388027, 0.179629, 0.160757, 0.097212]"
Cn1c2c(c3cc(O)c(Br)cc13)COC2,"[-0.219347, 0.007906, 0.061946, -0.147439, 0.007977, -0.282635, 0.271072, -0.558755, -0.010644, -0.137857, -0.217899, 0.078645, 0.068411, -0.364108, 0.022845, 0.122048, 0.122048, 0.122048, 0.151927, 0.464883, 0.14289, 0.065994, 0.065994, 0.081024, 0.081024]"
O=C1C[C@H]2OCC[C@@H]3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"[-0.630347, 0.577727, -0.337597, 0.191336, -0.366583, 0.082025, -0.2039, -0.008914, -0.080797, 0.000727, -0.039782, -0.203968, 0.039133, -0.031803, -0.130517, -0.118353, -0.083135, -0.186997, 0.1539, -0.208373, 0.031423, -0.133646, -0.01731, -0.212951, 0.087772, 0.144823, 0.144823, 0.059161, 0.059212, 0.059212, 0.102115, 0.102115, 0.070509, 0.119912, 0.119912, 0.342568, 0.114474, 0.114474, 0.110399, 0.110399, 0.129226, 0.108489, 0.110994, 0.121637, 0.090112, 0.088068, 0.07513, 0.108585, 0.108585, 0.115996]"
Nc1cc(C[NH3+])cc(I)n1,"[-0.820711, 0.486589, -0.280152, 0.150035, -0.003566, -0.436924, -0.228945, 0.238182, -0.102281, -0.49137, 0.357294, 0.357294, 0.165865, 0.125423, 0.125423, 0.398003, 0.398003, 0.398003, 0.163836]"
N#CC1(c2cncc(C3(C#N)CCCC3)n2)CCCC1,"[-0.520642, 0.327933, 0.058591, 0.168044, 0.018042, -0.312935, 0.018042, 0.168044, 0.058591, 0.327933, -0.520642, -0.169017, -0.114003, -0.114003, -0.169017, -0.309566, -0.169017, -0.114003, -0.114003, -0.169017, 0.127268, 0.127268, 0.098985, 0.098985, 0.075529, 0.075529, 0.075529, 0.075529, 0.098985, 0.098985, 0.098985, 0.098985, 0.075529, 0.075529, 0.075529, 0.075529, 0.098985, 0.098985]"
CC(C)(C(=O)[O-])n1c(-c2ccccc2)c(-c2ccccc2)oc1=O,"[-0.393258, 0.204455, -0.393258, 0.653399, -0.799992, -0.776895, -0.213722, 0.026324, 0.057088, -0.125919, -0.08544, -0.095755, -0.08544, -0.125919, 0.086317, 0.04467, -0.132712, -0.09321, -0.106607, -0.09321, -0.132712, -0.283251, 0.679778, -0.665361, 0.124449, 0.124449, 0.124449, 0.124449, 0.124449, 0.124449, 0.116876, 0.108353, 0.108864, 0.108353, 0.116876, 0.107385, 0.11049, 0.108864, 0.11049, 0.107385]"
CNc1cc(OC2CC2)cc(I)n1,"[-0.165121, -0.35297, 0.42535, -0.401097, 0.35274, -0.255719, 0.162593, -0.265442, -0.262048, -0.368998, 0.273653, -0.129236, -0.551637, 0.10196, 0.10196, 0.10196, 0.329867, 0.152645, 0.083861, 0.128245, 0.128245, 0.128245, 0.128245, 0.152701]"
CCOC(=O)c1ncc2n1CCN(C(=O)OC(C)(C)C)C2,"[-0.364932, 0.126525, -0.290827, 0.555366, -0.594905, 0.090399, -0.470308, -0.059823, 0.117077, 0.006775, -0.052375, -0.045347, -0.238157, 0.702061, -0.662145, -0.353061, 0.458001, -0.433652, -0.433652, -0.433652, -0.065319, 0.119838, 0.119838, 0.119838, 0.074874, 0.074874, 0.145129, 0.108776, 0.108776, 0.104116, 0.104116, 0.12678, 0.12678, 0.12678, 0.12678, 0.12678, 0.12678, 0.12678, 0.12678, 0.12678, 0.110377, 0.110377]"
CCN1CCN(C2=NCCN2S(=O)(=O)CC)CC1,"[-0.351678, 0.01866, -0.267353, -0.048645, -0.034327, -0.249308, 0.470222, -0.575027, 0.026791, -0.016003, -0.356152, 1.225662, -0.637788, -0.637788, -0.276143, -0.299686, -0.034327, -0.048645, 0.107608, 0.107608, 0.107608, 0.055011, 0.055011, 0.074123, 0.074123, 0.075925, 0.075925, 0.086398, 0.086398, 0.087118, 0.087118, 0.182392, 0.182392, 0.115558, 0.115558, 0.115558, 0.075925, 0.075925, 0.074123, 0.074123]"
O=C(Nc1nc2ccccc2[nH]1)c1cn2cc(Cl)ccc2n1,"[-0.6211, 0.570982, -0.443048, 0.5369, -0.632142, 0.146917, -0.17526, -0.123275, -0.114742, -0.192001, 0.151936, -0.378115, 0.030014, -0.139827, 0.082497, -0.084885, 0.100015, -0.110868, -0.123037, -0.165328, 0.304851, -0.553577, 0.372512, 0.124423, 0.107529, 0.107511, 0.129902, 0.390407, 0.200579, 0.187808, 0.150032, 0.162388]"
Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1Br,"[-0.387439, 0.240981, -0.363293, -0.090766, 1.2138, -0.567994, -0.567994, -0.302594, -0.062189, 0.049895, -0.338638, 0.049895, -0.062189, 0.202704, -0.395505, -0.143369, -0.050648, 0.138505, 0.138505, 0.138505, 0.096873, 0.096873, 0.085011, 0.085011, 0.085011, 0.085011, 0.096873, 0.096873, 0.144097, 0.144097, 0.144097]"
N#CC1CCCN1S(=O)(=O)c1ccccc1Cl,"[-0.51152, 0.320562, 0.113644, -0.166938, -0.128676, -0.000681, -0.320799, 1.134032, -0.594661, -0.611883, -0.186618, -0.065838, -0.0912, -0.033742, -0.159903, 0.162663, -0.083274, 0.09949, 0.107427, 0.115151, 0.100724, 0.089822, 0.074463, 0.081802, 0.138303, 0.130526, 0.131851, 0.155273]"
O1C(C)(C)C(O)=C(C=Nc2ccc(O)cc2)C1(C)C,"[-0.40732, 0.314709, -0.430441, -0.42807, 0.242459, -0.480733, -0.235589, 0.167811, -0.444768, 0.177831, -0.157729, -0.224006, 0.324148, -0.576954, -0.240776, -0.157999, 0.377508, -0.432816, -0.428935, 0.134359, 0.127463, 0.13268, 0.131155, 0.13303, 0.127317, 0.454242, 0.075761, 0.119149, 0.133512, 0.463904, 0.141399, 0.123418, 0.125795, 0.124647, 0.123379, 0.122428, 0.123626, 0.124407]"
S(=O)(=O)(c1ccccc1)[C]([N][N])C(=O)CN1C(=O)CCC1,"[1.049969, -0.583438, -0.583438, -0.126639, -0.079255, -0.08515, -0.049687, -0.08515, -0.079255, -0.283748, 0.333506, -0.022297, 0.455055, -0.511519, -0.158647, -0.12864, 0.548249, -0.683362, -0.266743, -0.12312, -0.028099, 0.129658, 0.127931, 0.116988, 0.127931, 0.129658, 0.136566, 0.136566, 0.127748, 0.127748, 0.088362, 0.088362, 0.076947, 0.076947]"
CN(C)S(=O)(=O)N1CC2(COC(C)(C)OC2)C1,"[-0.21723, -0.237259, -0.21723, 1.205958, -0.638174, -0.638174, -0.311058, -0.061414, 0.061577, 0.026252, -0.383762, 0.541654, -0.474147, -0.474147, -0.383762, 0.026252, -0.061414, 0.116457, 0.116457, 0.116457, 0.116457, 0.116457, 0.116457, 0.098935, 0.098935, 0.080388, 0.080388, 0.136674, 0.136674, 0.136674, 0.136674, 0.136674, 0.136674, 0.080388, 0.080388, 0.098935, 0.098935]"
O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,"[-0.630655, 0.61491, -0.250234, 0.297736, -0.377918, 0.39077, -0.528265, -0.239019, -0.06547, -0.067026, -0.014144, -0.214757, 0.416162, -0.519522, 0.138847, -0.151315, -0.111137, -0.088002, -0.194003, 0.182542, -0.223162, 0.1944, 0.484728, 0.146447, 0.133535, 0.168866, 0.130745, 0.114628, 0.114947, 0.145367]"
CC1=CCC(=O)Nc2c1cnn2-c1ccc(Cl)cc1,"[-0.368063, 0.127481, -0.175182, -0.25797, 0.634769, -0.670611, -0.420707, 0.229761, -0.143171, -0.010367, -0.400903, 0.052245, 0.136008, -0.141367, -0.142994, 0.154899, -0.141245, -0.142994, -0.141367, 0.121704, 0.121704, 0.121704, 0.11201, 0.129147, 0.129147, 0.355894, 0.141512, 0.149297, 0.14518, 0.14518, 0.149297]"
O=C(ON1C(C)(C)CC(=O)CC1(C)C)c1occc1,"[-0.589683, 0.540396, -0.190187, -0.116737, 0.290764, -0.411113, -0.421669, -0.359701, 0.589862, -0.599619, -0.358647, 0.298547, -0.421821, -0.41031, 0.02219, -0.144992, 0.07608, -0.196735, -0.143587, 0.130428, 0.118046, 0.119129, 0.119666, 0.12413, 0.130391, 0.158932, 0.145761, 0.157856, 0.138372, 0.125153, 0.119044, 0.122141, 0.121439, 0.127022, 0.117347, 0.143942, 0.160064, 0.168104]"
Brc1cc2c(o1)C(c1ncco1)COC2,"[-0.071296, 0.191464, -0.275189, -0.046118, 0.150442, -0.184378, -0.167252, 0.38743, -0.504525, -0.046069, -0.000632, -0.178113, 0.048957, -0.327118, 0.052705, 0.1841, 0.135941, 0.149246, 0.156246, 0.085062, 0.085062, 0.087018, 0.087018]"
O=S1(=O)CCCN1Cc1nnc(-c2ccccc2)o1,"[-0.658816, 1.230712, -0.66927, -0.326982, -0.116568, -0.023303, -0.322584, -0.113423, 0.392621, -0.351709, -0.346819, 0.359757, -0.019103, -0.108885, -0.091796, -0.074217, -0.093117, -0.098102, -0.217347, 0.192975, 0.192975, 0.107889, 0.107889, 0.085582, 0.085582, 0.139016, 0.139016, 0.121428, 0.119539, 0.116088, 0.119539, 0.121428]"
O=C1c2ccccc2NC(c2c(F)cccc2Cl)N1C1CC1,"[-0.662558, 0.512967, -0.180529, -0.070719, -0.157893, -0.052154, -0.226267, 0.241003, -0.432069, 0.249259, -0.176171, 0.280791, -0.151515, -0.236899, -0.036403, -0.188562, 0.138571, -0.085207, -0.227318, 0.10623, -0.244455, -0.244455, 0.104921, 0.108097, 0.106593, 0.134915, 0.343448, 0.070049, 0.151962, 0.125882, 0.135451, 0.077251, 0.121446, 0.121446, 0.121446, 0.121446]"
O=C(OC)C1=C2C(OCCC2)C2C1c1c(cccc1)C(OC)C2C,"[-0.607046, 0.61848, -0.249443, -0.129194, -0.17043, 0.057652, 0.146008, -0.354741, 0.063433, -0.158814, -0.156092, -0.090174, -0.044685, 0.043257, -0.017845, -0.134161, -0.109915, -0.089791, -0.147174, 0.140682, -0.336894, -0.128572, -0.013127, -0.360738, 0.111421, 0.121218, 0.111097, 0.063848, 0.074849, 0.05492, 0.083491, 0.093411, 0.101791, 0.093045, 0.083834, 0.082826, 0.112046, 0.109529, 0.108742, 0.094463, 0.050774, 0.089824, 0.089311, 0.106109, 0.069017, 0.107581, 0.111143, 0.105033]"
n1c(N2CCN(/C=C/N=N/c3ccccc3)CC2)nccc1,"[-0.505296, 0.490205, -0.17412, -0.037669, -0.054733, -0.01034, 0.026674, -0.149212, -0.140528, -0.362818, 0.186622, -0.171149, -0.088247, -0.115209, -0.088247, -0.171149, -0.054733, -0.037669, -0.505296, 0.172179, -0.251981, 0.172179, 0.087333, 0.087333, 0.107776, 0.107776, 0.12864, 0.098418, 0.102058, 0.108961, 0.103148, 0.108961, 0.102058, 0.107776, 0.107776, 0.087333, 0.087333, 0.099918, 0.138017, 0.099918]"
O=C([O-])c1c[nH]c(-c2ccc3c(c2)CCCS3)cc1=O,"[-0.824733, 0.735908, -0.831113, -0.263439, 0.089406, -0.241317, 0.236751, 0.007574, -0.131418, -0.137714, 0.016467, 0.072131, -0.17456, -0.158619, -0.11561, -0.131369, -0.137875, -0.352577, 0.458099, -0.720537, 0.145761, 0.36137, 0.126144, 0.12356, 0.12005, 0.09183, 0.09183, 0.083853, 0.083853, 0.111657, 0.111657, 0.152982]"
Cn1c(O)c(Cc2ccccc2)c(=O)c2ccccc12,"[-0.233229, -0.078071, 0.391087, -0.466241, -0.241475, -0.153015, 0.113099, -0.157406, -0.101091, -0.1243, -0.098643, -0.165353, 0.383754, -0.667929, -0.119708, -0.084579, -0.121481, -0.062549, -0.193583, 0.161536, 0.138479, 0.138479, 0.138479, 0.436505, 0.091952, 0.091952, 0.105026, 0.104645, 0.105289, 0.104645, 0.105026, 0.10522, 0.114116, 0.114535, 0.124829]"
NS(=O)(=O)CC1CCC[NH+](Cc2csc3c(F)cccc23)C1,"[-0.851084, 1.346199, -0.695769, -0.695769, -0.376171, 0.040479, -0.171515, -0.146384, -0.040083, -0.005899, -0.077314, 0.008969, -0.202209, 0.080086, -0.130859, 0.264541, -0.152029, -0.238675, -0.064881, -0.166005, 0.03585, -0.079629, 0.413541, 0.413541, 0.176685, 0.176685, 0.082042, 0.087919, 0.087919, 0.099599, 0.099599, 0.110251, 0.110251, 0.323362, 0.137372, 0.137372, 0.196273, 0.153301, 0.11635, 0.129395, 0.133349, 0.133349]"
Cc1cc(C(O)C2CCC[NH2+]2)cc2c1OCCCC2,"[-0.356033, 0.065928, -0.20096, 0.001812, 0.162717, -0.613943, 0.104291, -0.177475, -0.143243, 0.000992, -0.20998, -0.201428, 0.00199, 0.135497, -0.266081, 0.069653, -0.172383, -0.112922, -0.153264, 0.116734, 0.116734, 0.116734, 0.109542, 0.053859, 0.437738, 0.089936, 0.094343, 0.094343, 0.089536, 0.089536, 0.101424, 0.101424, 0.358794, 0.358794, 0.115364, 0.067961, 0.067961, 0.081833, 0.081833, 0.073135, 0.073135, 0.08707, 0.08707]"
FC(F)(F)c1nc(NN2C(=O)C(C)=CC2=O)ncc1C(=O)C,"[-0.231698, 0.733436, -0.24085, -0.24376, 0.115302, -0.432303, 0.5234, -0.290954, -0.168642, 0.477042, -0.497358, 0.11554, -0.367203, -0.284738, 0.538164, -0.489111, -0.428399, 0.176771, -0.163897, 0.548347, -0.541784, -0.486759, 0.362877, 0.143532, 0.147019, 0.150841, 0.205348, 0.135586, 0.17925, 0.155561, 0.15944]"
CC1CC1c1nc2cc(Br)ccc2[nH]1,"[-0.342493, 0.045354, -0.259319, -0.147973, 0.387881, -0.629426, 0.172186, -0.224216, 0.104947, -0.159884, -0.161799, -0.162558, 0.14452, -0.33946, 0.110375, 0.110375, 0.110375, 0.087436, 0.127328, 0.127328, 0.117695, 0.146524, 0.127705, 0.139378, 0.367721]"
CC(=O)Nc1cccc(Br)c1C(=O)[O-],"[-0.495762, 0.684933, -0.710189, -0.418319, 0.242576, -0.201801, -0.046953, -0.168964, 0.116274, -0.12988, -0.195269, 0.704733, -0.772474, -0.791899, 0.164583, 0.164583, 0.164583, 0.307026, 0.131913, 0.120396, 0.12991]"
CC(C)(C)c1cc(C#N)n(Cc2ccc(C(=O)[O-])o2)c1,"[-0.384128, 0.245261, -0.384128, -0.384128, -0.011743, -0.237881, 0.019741, 0.308621, -0.544311, 0.016021, -0.108095, 0.207567, -0.238867, -0.189432, 0.051771, 0.66774, -0.810528, -0.813173, -0.200259, -0.096439, 0.109596, 0.109596, 0.109596, 0.109596, 0.109596, 0.109596, 0.109596, 0.109596, 0.109596, 0.157483, 0.136668, 0.136668, 0.166954, 0.156206, 0.146048]"
CCOC(=O)c1cc(CC)cnc1C(=O)OCC,"[-0.363601, 0.123198, -0.282313, 0.609903, -0.587096, -0.098042, -0.102584, 0.092791, -0.123247, -0.322215, 0.063161, -0.375968, 0.085635, 0.581978, -0.576847, -0.285639, 0.125057, -0.365126, 0.120366, 0.120366, 0.120366, 0.077042, 0.077042, 0.147758, 0.091168, 0.091168, 0.107015, 0.107015, 0.107015, 0.116034, 0.078751, 0.078751, 0.120366, 0.120366, 0.120366]"
Cc1cnnn1CC1CCC2C1OCC[NH+]2Cc1ccco1,"[-0.399212, 0.174827, -0.131134, -0.323271, -0.233425, 0.12647, -0.092563, -0.045274, -0.144394, -0.169296, 0.046635, 0.124965, -0.356003, 0.042782, -0.086208, -0.028539, -0.12981, 0.174739, -0.233705, -0.204274, 0.032965, -0.171817, 0.139739, 0.144501, 0.151971, 0.16805, 0.124798, 0.10661, 0.078787, 0.087331, 0.08281, 0.09506, 0.105811, 0.129659, 0.077264, 0.075349, 0.10247, 0.131651, 0.135019, 0.328337, 0.146771, 0.160818, 0.171547, 0.15045, 0.130739]"
O1c2nc3nc(N)c(C#N)c(N)c3c(N)c2C(=C)c2c1cccc2,"[-0.246377, 0.426615, -0.659014, 0.433189, -0.663928, 0.488192, -0.643781, -0.309142, 0.365776, -0.583634, 0.363871, -0.59285, -0.286553, 0.342495, -0.597603, -0.25493, 0.129572, -0.398817, -0.050294, 0.218618, -0.200512, -0.076096, -0.11953, -0.111237, 0.386477, 0.382071, 0.369619, 0.388817, 0.36269, 0.363892, 0.141061, 0.147252, 0.141502, 0.113593, 0.11285, 0.116148]"
C=CC[C@@]([NH3+])(C[NH+]1CCCC1)c1cccc(OC)c1,"[-0.325009, -0.031697, -0.245912, 0.247968, -0.499885, -0.171267, 0.014553, -0.039268, -0.139589, -0.139589, -0.039268, 0.038054, -0.198865, -0.050556, -0.240946, 0.273904, -0.240736, -0.133106, -0.254224, 0.136071, 0.136071, 0.107361, 0.130453, 0.130453, 0.401804, 0.401804, 0.401804, 0.156649, 0.156649, 0.31335, 0.123389, 0.123389, 0.091492, 0.091492, 0.091492, 0.091492, 0.123389, 0.123389, 0.132047, 0.112015, 0.132353, 0.107198, 0.107198, 0.107198, 0.145444]"
OC1=C(O)[C@H]2c3c4c(ccc3)CC[N@H+](C)[C@@H]4C[C@@H]2C=C1,"[-0.570873, 0.119517, 0.146985, -0.482002, -0.094398, 0.062853, -0.077285, 0.066719, -0.161463, -0.090883, -0.149619, -0.188461, -0.037429, 0.039765, -0.253273, 0.096418, -0.222306, 0.031653, -0.161599, -0.205679, 0.467044, 0.433949, 0.080856, 0.114314, 0.107943, 0.111631, 0.112466, 0.103374, 0.108244, 0.114421, 0.338792, 0.144897, 0.145971, 0.132457, 0.102812, 0.102614, 0.107057, 0.065713, 0.10442, 0.132388]"
O=C([O-])Cc1nnc(-c2c(F)cccc2C(F)(F)F)o1,"[-0.803692, 0.76112, -0.823352, -0.39481, 0.452614, -0.375593, -0.320381, 0.357272, -0.126298, 0.295721, -0.139885, -0.204155, -0.028189, -0.109857, -0.114974, 0.767486, -0.251595, -0.251595, -0.251595, -0.223429, 0.167575, 0.167575, 0.171684, 0.136221, 0.142128]"
FC(F)(F)c1nc(C2CC2)nc(Cl)c1Cl,"[-0.236178, 0.733694, -0.236178, -0.236178, 0.056847, -0.382858, 0.452645, -0.120686, -0.215205, -0.215205, -0.430452, 0.295414, -0.05558, 0.002874, -0.021348, 0.127195, 0.1203, 0.1203, 0.1203, 0.1203]"
CC[NH2+]Cc1coc(C[NH+]2CC(C)OCC2CC)c1,"[-0.363591, 0.053147, -0.204769, -0.02617, -0.015213, -0.006431, -0.157686, 0.181028, -0.132925, -0.032381, -0.125191, 0.228598, -0.393961, -0.349115, -0.001048, 0.071427, -0.140313, -0.318148, -0.281353, 0.12271, 0.12271, 0.12271, 0.100291, 0.100291, 0.355935, 0.355935, 0.123356, 0.123356, 0.147143, 0.158967, 0.158967, 0.322183, 0.127786, 0.127786, 0.058038, 0.126799, 0.126799, 0.126799, 0.093685, 0.093685, 0.113632, 0.097207, 0.097207, 0.107608, 0.107608, 0.107608, 0.187296]"
CC(C)(C)OC(=O)N1CC2[NH2+]CCC2C1C(=O)[O-],"[-0.432292, 0.455262, -0.432292, -0.432292, -0.350578, 0.698823, -0.656721, -0.257266, -0.080925, 0.111483, -0.225693, 0.00446, -0.183538, -0.04851, -0.022767, 0.689863, -0.809047, -0.82981, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.125898, 0.102353, 0.102353, 0.111646, 0.377808, 0.377808, 0.108239, 0.108239, 0.10346, 0.10346, 0.093801, 0.079597]"
Cc1ccc2c(c1)nc(C(C)[NH+](C)CC(=O)[O-])n2CC#N,"[-0.37494, 0.156926, -0.158484, -0.172559, 0.067983, 0.15948, -0.233028, -0.513337, 0.243627, 0.087617, -0.389746, 0.030868, -0.254475, -0.217868, 0.715542, -0.767632, -0.80963, -0.07228, -0.104041, 0.351023, -0.495628, 0.119347, 0.119347, 0.119347, 0.118456, 0.133257, 0.130336, 0.134372, 0.141284, 0.141284, 0.141284, 0.293879, 0.150379, 0.150379, 0.150379, 0.162304, 0.162304, 0.19132, 0.19132]"
CCCN1C=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O,"[-0.320963, -0.104772, -0.016156, -0.198308, -0.059023, 0.072314, -0.265732, 0.595795, -0.58632, 0.143768, -0.37712, -0.37712, -0.37712, 0.047096, -0.12296, -0.052532, -0.101699, -0.069932, -0.164688, 1.177855, -0.633467, -0.633467, 0.103686, 0.103686, 0.103686, 0.078513, 0.078513, 0.103444, 0.103444, 0.176009, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.118744, 0.113734, 0.126098, 0.127926, 0.137112]"
CC(C)(C)c1c(C(=O)[O-])oc2c(C[NH3+])cc(Cl)cc12,"[-0.386014, 0.261773, -0.382904, -0.38235, -0.103986, 0.045238, 0.689552, -0.792575, -0.783449, -0.189437, 0.133292, -0.004288, 0.021263, -0.437887, -0.217382, 0.152116, -0.148659, -0.195819, -0.001314, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.112724, 0.119875, 0.119875, 0.39522, 0.39522, 0.39522, 0.143124, 0.139781]"
Cn1cc(CC2CCN(C(=O)NCCCC(C)(C)CO)C2)cn1,"[-0.255274, 0.242914, -0.154467, 0.011103, -0.184403, 0.033387, -0.172919, -0.000539, -0.239848, 0.636553, -0.74378, -0.467797, 0.050138, -0.149794, -0.178468, 0.18027, -0.394311, -0.387046, 0.074788, -0.628279, -0.045376, -0.072337, -0.464427, 0.127019, 0.121458, 0.132126, 0.153984, 0.091791, 0.093142, 0.059628, 0.085431, 0.084377, 0.072163, 0.062757, 0.327744, 0.057745, 0.0655, 0.078149, 0.087379, 0.07665, 0.078792, 0.108429, 0.116744, 0.11531, 0.105086, 0.114142, 0.106391, 0.045808, 0.060464, 0.410168, 0.071013, 0.066287, 0.134229]"
[NH3+]C1(c2cccc(Br)n2)CCCCC1,"[-0.487425, 0.238005, 0.194834, -0.176446, 0.00342, -0.186368, 0.267381, -0.140773, -0.386035, -0.210367, -0.118819, -0.128852, -0.118819, -0.210367, 0.390708, 0.390708, 0.390708, 0.130143, 0.131075, 0.15252, 0.104113, 0.104113, 0.077609, 0.077609, 0.073938, 0.073938, 0.077609, 0.077609, 0.104113, 0.104113]"
CCOc1cccc(=[N+]2CCOCC2)c2c(C)oc(C)c12,"[-0.366586, 0.111704, -0.220901, 0.275823, -0.301123, 0.02309, -0.262158, 0.310491, 0.042384, -0.103851, 0.046723, -0.343092, 0.042191, -0.099072, -0.18193, 0.267914, -0.424432, -0.187845, 0.281543, -0.414267, -0.165022, 0.117724, 0.119605, 0.119116, 0.071387, 0.068589, 0.133672, 0.128637, 0.159169, 0.135147, 0.127131, 0.092946, 0.069657, 0.103343, 0.070252, 0.131418, 0.128177, 0.153074, 0.150222, 0.15279, 0.146987, 0.148253, 0.141121]"
CCC(C[NH+](C)Cc1ccccc1)n1c(CO)nc2cccnc12,"[-0.326275, -0.137678, 0.109719, -0.114104, 0.053673, -0.246122, -0.107872, 0.064767, -0.14701, -0.092541, -0.093523, -0.097336, -0.144889, -0.157642, 0.299443, 0.033853, -0.591268, -0.553913, 0.119874, -0.09749, -0.162362, 0.091058, -0.414415, 0.244672, 0.104813, 0.112603, 0.109321, 0.090885, 0.084076, 0.079665, 0.119647, 0.137019, 0.333457, 0.149351, 0.134973, 0.156799, 0.123243, 0.148179, 0.129612, 0.107729, 0.10911, 0.111049, 0.122883, 0.091722, 0.120356, 0.434079, 0.136656, 0.125667, 0.094486]"
Cc1nc(-c2cccs2)c(C(C)CC[NH3+])s1,"[-0.400407, 0.28289, -0.4543, 0.120413, -0.024598, -0.156438, -0.114827, -0.194382, 0.06022, -0.059434, 0.065352, -0.366223, -0.20371, 0.063856, -0.446847, -0.012942, 0.149034, 0.147253, 0.148421, 0.120899, 0.131045, 0.163694, 0.067987, 0.112882, 0.116109, 0.113117, 0.094661, 0.095963, 0.090441, 0.098259, 0.392468, 0.391591, 0.407553]"
O=C([O-])c1ccc(Oc2nccnc2N2CCCC2)cc1,"[-0.830729, 0.694558, -0.830694, -0.084353, -0.072429, -0.211832, 0.261318, -0.238746, 0.312018, -0.406264, -0.00269, 0.023114, -0.437066, 0.217032, -0.119741, -0.013584, -0.134315, -0.134315, -0.013584, -0.211832, -0.072429, 0.112156, 0.145187, 0.104695, 0.102811, 0.066186, 0.066186, 0.079908, 0.079908, 0.079908, 0.079908, 0.066186, 0.066186, 0.145187, 0.112156]"
[NH3+]CC(O)C(=O)NCC1COc2ccccc2O1,"[-0.443027, -0.009801, 0.097091, -0.580239, 0.516472, -0.68727, -0.380558, -0.032339, 0.129389, -0.013379, -0.269601, 0.141469, -0.201295, -0.115651, -0.111831, -0.200669, 0.14646, -0.269745, 0.391133, 0.404385, 0.410651, 0.112926, 0.110307, 0.100352, 0.448191, 0.345693, 0.111297, 0.09249, 0.070998, 0.089729, 0.112418, 0.1344, 0.109159, 0.106342, 0.134051]"
S(=O)(=O)(N1C(=O)C(CC)C1C([O-])=O)c1ccc(C)cc1,"[1.185555, -0.621891, -0.59647, -0.374353, 0.557699, -0.549094, -0.123017, -0.079886, -0.321692, -0.018143, 0.693661, -0.820019, -0.795235, -0.14315, -0.06346, -0.15045, 0.200831, -0.387295, -0.150357, -0.067116, 0.12864, 0.088742, 0.082019, 0.098062, 0.105622, 0.1074, 0.101287, 0.123798, 0.134306, 0.128315, 0.127849, 0.132809, 0.131934, 0.133099]"
O=C(CC1C(=O)Nc2ccccc2S1=O)Nc1cccc(Cl)c1,"[-0.603734, 0.601244, -0.286441, -0.208957, 0.59917, -0.623682, -0.421773, 0.238645, -0.191016, -0.050478, -0.116325, -0.078447, -0.163414, 0.588874, -0.704477, -0.411162, 0.273011, -0.215237, -0.055559, -0.196077, 0.17505, -0.15225, -0.279418, 0.149562, 0.149562, 0.170826, 0.391645, 0.15185, 0.122342, 0.121701, 0.127772, 0.360959, 0.123016, 0.119044, 0.131917, 0.16226]"
O=c1cc(N2CCN(c3ccccc3)CC2)nc2n1CCCS2,"[-0.70796, 0.553543, -0.501086, 0.394158, -0.10153, -0.044948, -0.04545, -0.200107, 0.182582, -0.220859, -0.080613, -0.154814, -0.080613, -0.220859, -0.04545, -0.044948, -0.534241, 0.329291, -0.157267, -0.012772, -0.143163, -0.13617, -0.074276, 0.156643, 0.090902, 0.090902, 0.084023, 0.084023, 0.117489, 0.104575, 0.102235, 0.104575, 0.117489, 0.084023, 0.084023, 0.090902, 0.090902, 0.096504, 0.096504, 0.106858, 0.106858, 0.119062, 0.119062]"
O1C2([NH+](C)C)CC3c4c(cccc4)C(C2)CC1(C)C3,"[-0.359494, 0.389102, -0.008293, -0.241173, -0.239252, -0.288596, 0.03436, 0.026576, 0.024112, -0.156443, -0.107284, -0.107248, -0.156117, 0.035408, -0.293125, -0.258576, 0.353493, -0.418119, -0.25746, 0.346524, 0.14554, 0.143517, 0.13986, 0.140738, 0.14377, 0.143013, 0.119033, 0.119274, 0.071968, 0.106355, 0.105898, 0.105639, 0.104473, 0.0724, 0.12173, 0.120193, 0.104526, 0.098188, 0.123052, 0.12197, 0.128311, 0.103427, 0.09873]"
Cc1ccccc1N1C(=O)c2ccsc2NC1C,"[-0.366271, 0.08648, -0.153668, -0.095555, -0.100324, -0.166427, 0.121233, -0.272442, 0.538212, -0.688035, -0.244092, -0.108301, -0.234805, 0.030889, 0.202151, -0.377705, 0.333236, -0.419939, 0.122854, 0.122854, 0.122854, 0.113389, 0.109254, 0.111185, 0.126647, 0.129166, 0.16313, 0.365934, 0.023253, 0.134948, 0.134948, 0.134948]"
CNC(=O)Cc1nc(C[NH+]2CC=C(C(F)(F)F)CC2)cs1,"[-0.16, -0.346366, 0.595263, -0.700191, -0.334913, 0.2351, -0.448608, 0.189525, -0.109088, -0.003398, -0.033332, -0.093359, -0.137668, 0.771284, -0.261666, -0.261666, -0.261666, -0.16282, -0.031128, -0.259773, 0.079845, 0.105567, 0.105567, 0.105567, 0.349695, 0.158393, 0.158393, 0.14451, 0.14451, 0.334604, 0.134769, 0.134769, 0.152037, 0.122508, 0.122508, 0.12639, 0.12639, 0.208446]"
Cc1ccc2c(c1)CC1(Cc3cccc(C)c3C1=O)C2=O,"[-0.385872, 0.207418, -0.178191, -0.061497, -0.126636, 0.124779, -0.221275, -0.214256, -0.059143, -0.212145, 0.124779, -0.17216, -0.037973, -0.178191, 0.191474, -0.380018, -0.16855, 0.443411, -0.534732, 0.442384, -0.557054, 0.127642, 0.127642, 0.127642, 0.120647, 0.117113, 0.1322, 0.116481, 0.116481, 0.116481, 0.116481, 0.125987, 0.110998, 0.120647, 0.125669, 0.125669, 0.125669]"
S=C1N(Nc2cc([N+]([O-])=O)ccc2)[C@@H](c2ccccc2)[C@H](C)N1,"[-0.725987, 0.398173, -0.060213, -0.297971, 0.214194, -0.227038, 0.064553, 0.604487, -0.433028, -0.427251, -0.15137, -0.055508, -0.149036, 0.002297, 0.049163, -0.142155, -0.089436, -0.106735, -0.089436, -0.142155, 0.187384, -0.387835, -0.353776, 0.320999, 0.164339, 0.133434, 0.125812, 0.110594, 0.091949, 0.112647, 0.108288, 0.109145, 0.108288, 0.112647, 0.065463, 0.124272, 0.124272, 0.124272, 0.382262]"
CC(C)(C)Oc1cncc(OC2CC2)c1C(F)(F)F,"[-0.432166, 0.441191, -0.432166, -0.432166, -0.285103, 0.28132, -0.071508, -0.33206, -0.078201, 0.263673, -0.235229, 0.153555, -0.265277, -0.265277, -0.338932, 0.801883, -0.255739, -0.255739, -0.255739, 0.128669, 0.128669, 0.128669, 0.128669, 0.128669, 0.128669, 0.128669, 0.128669, 0.128669, 0.11819, 0.113114, 0.085394, 0.129739, 0.129739, 0.129739, 0.129739]"
O=C(N1CCCC1)C1C=C(OC)C(=O)CC(c2ccccc2)C1C,"[-0.711473, 0.500515, -0.124564, -0.020721, -0.133942, -0.135672, -0.011197, -0.107156, -0.220923, 0.115946, -0.220521, -0.133273, 0.464294, -0.5235, -0.295804, -0.034861, 0.079804, -0.156512, -0.093623, -0.119509, -0.096541, -0.141602, 0.029686, -0.366129, 0.080636, 0.074294, 0.087111, 0.081461, 0.087885, 0.080323, 0.071661, 0.073553, 0.100361, 0.133514, 0.108702, 0.108192, 0.095446, 0.141224, 0.138956, 0.063781, 0.110488, 0.104804, 0.107072, 0.1047, 0.106879, 0.056458, 0.112898, 0.113662, 0.11322]"
CC(Sc1n[nH]c(=O)n1-c1ccccc1)C(=O)Nc1nccs1,"[-0.361404, -0.057106, -0.066195, 0.21593, -0.322509, -0.248874, 0.620506, -0.694735, -0.216848, 0.181977, -0.171376, -0.07789, -0.098907, -0.07789, -0.171376, 0.591043, -0.596831, -0.398893, 0.321569, -0.479159, 0.053549, -0.236193, 0.065876, 0.133712, 0.133712, 0.133712, 0.096614, 0.392819, 0.138216, 0.117876, 0.116049, 0.117876, 0.138216, 0.39268, 0.128521, 0.185734]"
CCOC(=O)c1c(N)oc2c1CN(C(C)=O)CC2,"[-0.361555, 0.119796, -0.271049, 0.618507, -0.680405, -0.380713, 0.482815, -0.650593, -0.242274, 0.13663, -0.059765, -0.032487, -0.191515, 0.605782, -0.482824, -0.684836, -0.023709, -0.211566, 0.117542, 0.11546, 0.115994, 0.065841, 0.063308, 0.406229, 0.375254, 0.0902, 0.088963, 0.152309, 0.161923, 0.155488, 0.088279, 0.098931, 0.117563, 0.096475]"
CC(C)C1(C)C(=O)N=C2c3nc4ccccc4cc3C(=O)N12,"[-0.36407, 0.077097, -0.36407, 0.146307, -0.393255, 0.542267, -0.503312, -0.558754, 0.372095, 0.159529, -0.367855, 0.205377, -0.16004, -0.054684, -0.075808, -0.12488, 0.039916, -0.036929, -0.134675, 0.546129, -0.513149, -0.262166, 0.112078, 0.112078, 0.112078, 0.066182, 0.112078, 0.112078, 0.112078, 0.139294, 0.139294, 0.139294, 0.131686, 0.123677, 0.123951, 0.133459, 0.155625]"
CC(C(=O)[O-])c1cc(C(F)(F)F)ccc1Br,"[-0.333807, -0.095941, 0.697924, -0.813781, -0.847302, 0.06787, -0.133246, -0.128882, 0.765377, -0.257731, -0.257731, -0.257731, -0.081905, -0.12597, 0.068871, -0.092244, 0.105212, 0.105212, 0.105212, 0.104089, 0.130009, 0.139118, 0.137377]"
Brc1occ2c1OCC2C1CCOCC1,"[-0.066276, 0.038511, -0.175225, -0.008123, -0.095689, 0.09878, -0.2483, 0.048081, -0.031128, 0.006013, -0.202524, 0.075183, -0.37082, 0.076758, -0.210753, 0.143219, 0.084647, 0.085687, 0.087609, 0.061171, 0.089988, 0.08776, 0.070411, 0.051442, 0.068815, 0.052278, 0.091657, 0.09083]"
[NH3+]CC(OCc1cccs1)c1cccc(Cl)c1,"[-0.430569, -0.010204, 0.123876, -0.332474, 0.04246, -0.012394, -0.175004, -0.118582, -0.189235, 0.044967, 0.032636, -0.150146, -0.06214, -0.166015, 0.166574, -0.146875, -0.199417, 0.395302, 0.395302, 0.395302, 0.111449, 0.111449, 0.073754, 0.077766, 0.077766, 0.140897, 0.130499, 0.162647, 0.121443, 0.118036, 0.134746, 0.136187]"
CCCSc1nsc(SCCC)c1C(N)=O,"[-0.321036, -0.063402, -0.132139, -0.074476, 0.203113, -0.442272, 0.197082, -0.030181, -0.042121, -0.14877, -0.059306, -0.329323, -0.180609, 0.648794, -0.667785, -0.711602, 0.104153, 0.104153, 0.104153, 0.07618, 0.07618, 0.105283, 0.105283, 0.109456, 0.109456, 0.080324, 0.080324, 0.104153, 0.104153, 0.104153, 0.393313, 0.393313]"
O=c1cc(CO)oc(C(Nc2ccccn2)c2cccs2)c1O,"[-0.626343, 0.41042, -0.372111, 0.281614, 0.033422, -0.5977, -0.157957, 0.117995, 0.089092, -0.462968, 0.393838, -0.249167, -0.017617, -0.202517, 0.108571, -0.461234, -0.035635, -0.159833, -0.118433, -0.19774, 0.062595, 0.06057, -0.448622, 0.171014, 0.102715, 0.102715, 0.445094, 0.097735, 0.29564, 0.1432, 0.113189, 0.120396, 0.085924, 0.133502, 0.127236, 0.163291, 0.448109]"
NS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,"[-0.815369, 1.2604, -0.665092, -0.665092, -0.123438, -0.143144, -0.173648, -0.024798, -0.033986, 0.269763, -0.367523, 0.117039, -0.159649, 0.771735, -0.251077, -0.251077, -0.251077, -0.078281, 0.050772, -0.045748, 0.406866, 0.406866, 0.156764, 0.150833, 0.153629, 0.12752, 0.176812]"
CC(C)(C)C(C(=O)[O-])N1C(=O)C([NH3+])CCc2ccccc21,"[-0.386121, 0.250827, -0.386121, -0.386121, -0.062903, 0.667834, -0.771298, -0.807082, -0.177724, 0.478679, -0.616857, 0.07739, -0.457542, -0.174183, -0.167398, 0.034452, -0.146504, -0.096139, -0.094754, -0.149815, 0.111815, 0.109987, 0.109987, 0.109987, 0.109987, 0.109987, 0.109987, 0.109987, 0.109987, 0.109987, 0.084092, 0.114459, 0.403057, 0.403057, 0.403057, 0.105599, 0.105599, 0.096509, 0.096509, 0.115204, 0.106627, 0.111359, 0.124551]"
FC(=C)CN(C(=O)[C@]1(c2cc3c(cc2)OCCO3)[C@H](C[NH3+])C1)CC#C,"[-0.165992, 0.33046, -0.505273, -0.139711, -0.148537, 0.49135, -0.617619, -0.036614, 0.05587, -0.245769, 0.154461, 0.14192, -0.185025, -0.144638, -0.277278, 0.016082, 0.017656, -0.269951, -0.062183, 0.045052, -0.443802, -0.278551, -0.002263, -0.018015, -0.384711, 0.181549, 0.175756, 0.129331, 0.120118, 0.137816, 0.136078, 0.109924, 0.106856, 0.08641, 0.083328, 0.105105, 0.113656, 0.089543, 0.095567, 0.394494, 0.39911, 0.401615, 0.143229, 0.134871, 0.118811, 0.130035, 0.27988]"
CCC1(C[NH2+]CC2CCN(c3cccc(OC)c3)C2)COC1,"[-0.324421, -0.140625, 0.066276, -0.086942, -0.167336, -0.053958, 0.003853, -0.182985, -0.008007, -0.170683, 0.207912, -0.266822, -0.052511, -0.301183, 0.288443, -0.255622, -0.127288, -0.362491, -0.046806, 0.023356, -0.384408, -0.002571, 0.104015, 0.104015, 0.104015, 0.091913, 0.091913, 0.127816, 0.127816, 0.336321, 0.336321, 0.120576, 0.120576, 0.078626, 0.09595, 0.09595, 0.063788, 0.063788, 0.113716, 0.110075, 0.124402, 0.10536, 0.10536, 0.10536, 0.130801, 0.072508, 0.072508, 0.085332, 0.085332, 0.085332, 0.085332]"
CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2cc[nH+]c2)n1,"[-0.213324, -0.101794, 0.167935, -0.172827, -0.083153, -0.103975, -0.083153, -0.172827, 0.535216, -0.540131, 0.542559, -0.050181, -0.084072, -0.012792, -0.474028, 0.145631, -0.56371, 0.532763, -0.02098, -0.069693, -0.017827, -0.16476, 0.163821, -0.528586, 0.125035, 0.125035, 0.125035, 0.131332, 0.114236, 0.108182, 0.114236, 0.131332, 0.144357, 0.138343, 0.148658, 0.181334, 0.188054, 0.404897, 0.189824]"
Clc1c2n(C3CC3)cc(C([O-])=O)c(=O)c2ccc1N1CC[NH2+]CC1,"[-0.062173, -0.02587, 0.122346, -0.038771, 0.068564, -0.245463, -0.246661, 0.050262, -0.269899, 0.737591, -0.81865, -0.822395, 0.420937, -0.658499, -0.11603, -0.065095, -0.183264, 0.14617, -0.203093, -0.065498, -0.022401, -0.193516, -0.026854, -0.06274, 0.088472, 0.129556, 0.128387, 0.131812, 0.125811, 0.151264, 0.113798, 0.13961, 0.082623, 0.100747, 0.098414, 0.114972, 0.363505, 0.390499, 0.115402, 0.11117, 0.11483, 0.080132]"
CC(=O)c1c2c(c(C(C)=O)c3c1CCCN3)NCCC2,"[-0.497787, 0.570463, -0.563807, -0.117125, -0.076413, 0.191126, -0.309357, 0.574393, -0.487474, -0.585217, 0.191126, -0.076413, -0.140806, -0.150494, 0.034419, -0.387884, -0.387884, 0.034419, -0.150494, -0.140806, 0.164025, 0.164025, 0.164025, 0.157943, 0.157943, 0.157943, 0.081038, 0.081038, 0.083531, 0.083531, 0.06334, 0.06334, 0.299235, 0.299235, 0.06334, 0.06334, 0.083531, 0.083531, 0.081038, 0.081038]"
CC1CCN(C(=O)OC(C)(C)C)CC(CC(=O)C[NH3+])C1,"[-0.359278, 0.08732, -0.184698, -0.005969, -0.248831, 0.693102, -0.672902, -0.356588, 0.454264, -0.430215, -0.430215, -0.430215, -0.058888, 0.03323, -0.305692, 0.509294, -0.51654, -0.116277, -0.429388, -0.205096, 0.103293, 0.103293, 0.103293, 0.039126, 0.082887, 0.082887, 0.075834, 0.075834, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.126006, 0.085308, 0.085308, 0.04918, 0.134165, 0.134165, 0.160741, 0.160741, 0.402277, 0.402277, 0.402277, 0.078321, 0.078321]"
Cc1c(I)c[nH]c(=O)c1C#N,"[-0.38718, 0.225556, -0.123956, -0.048595, 0.122684, -0.275737, 0.551929, -0.6864, -0.208088, 0.34935, -0.5189, 0.147193, 0.147193, 0.147193, 0.165628, 0.39213]"
[NH3+]Cc1onc2c1CN(C(=O)c1ccc(F)c(F)c1F)CC2,"[-0.438715, -0.028048, 0.15132, -0.07618, -0.339261, 0.207855, -0.118725, -0.027401, -0.144807, 0.526493, -0.641251, -0.166361, -0.075181, -0.209678, 0.208105, -0.1277, 0.063608, -0.102965, 0.180268, -0.114951, -0.029374, -0.202766, 0.402581, 0.396583, 0.41112, 0.148389, 0.150016, 0.11481, 0.110377, 0.145737, 0.169795, 0.102767, 0.100288, 0.120544, 0.132709]"
CC[NH2+]CC1(Cc2cc(C)ccc2C)CCCOC1,"[-0.363194, 0.049412, -0.177544, -0.080825, 0.090153, -0.234017, 0.055704, -0.211957, 0.152604, -0.368641, -0.180036, -0.154449, 0.085059, -0.366684, -0.185536, -0.161738, 0.074069, -0.343742, 0.018696, 0.123241, 0.123241, 0.123241, 0.104059, 0.104059, 0.343344, 0.343344, 0.104804, 0.104804, 0.102285, 0.102285, 0.109409, 0.11583, 0.11583, 0.11583, 0.109157, 0.102275, 0.115937, 0.115937, 0.115937, 0.093799, 0.093799, 0.084572, 0.084572, 0.055456, 0.055456, 0.07008, 0.07008]"
O=C([O-])C1(c2csc(-c3ccncc3)n2)CCCCC1,"[-0.809563, 0.682273, -0.831285, -0.032192, 0.197741, -0.264973, 0.070673, 0.122428, 0.092535, -0.163623, 0.108998, -0.433069, 0.115355, -0.17795, -0.331623, -0.149626, -0.121018, -0.120085, -0.123843, -0.139379, 0.172264, 0.135526, 0.098238, 0.095541, 0.135295, 0.073557, 0.070063, 0.068987, 0.067105, 0.062554, 0.060865, 0.060087, 0.062108, 0.070073, 0.075963]"
C[NH+]1CCC([NH+]2CCOCC2c2nc(C(C)(C)C)co2)CC1,"[-0.246401, 0.031721, -0.03059, -0.230253, 0.110979, -0.06208, -0.098477, 0.036498, -0.313179, 0.007838, -0.022702, 0.341749, -0.477882, 0.116375, 0.227957, -0.378955, -0.378955, -0.378955, -0.066438, -0.173147, -0.230253, -0.03059, 0.142429, 0.142429, 0.142429, 0.347689, 0.123075, 0.123075, 0.133802, 0.133802, 0.101295, 0.334051, 0.136925, 0.136925, 0.099237, 0.099237, 0.107721, 0.107721, 0.158947, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.111374, 0.158833, 0.133802, 0.133802, 0.123075, 0.123075]"
s1nc(Nc2ccncc2)n(-c2ccncc2)c1=O,"[0.115223, -0.501625, 0.492842, -0.392329, 0.299561, -0.250764, 0.12473, -0.469346, 0.12473, -0.250764, -0.218909, 0.238982, -0.21163, 0.126131, -0.420406, 0.126131, -0.21163, 0.448137, -0.53077, 0.345194, 0.151034, 0.095646, 0.095646, 0.151034, 0.158536, 0.10304, 0.10304, 0.158536]"
Clc1nc2ncn(C)c2c(NC(C(O)(C)C)(C)C)n1,"[-0.126122, 0.471845, -0.529878, 0.36033, -0.559542, 0.1809, 0.074871, -0.238165, -0.094571, 0.405194, -0.482, 0.272717, 0.375012, -0.629682, -0.438734, -0.429638, -0.407326, -0.414393, -0.5246, 0.169605, 0.131311, 0.132485, 0.120948, 0.291672, 0.431125, 0.130328, 0.126329, 0.114354, 0.122892, 0.119185, 0.125169, 0.112589, 0.132964, 0.118211, 0.121569, 0.121155, 0.111894]"
Cc1c[nH]c(-c2c(C)[nH]c3ccccc23)c1C(=O)[O-],"[-0.343069, 0.025831, -0.143175, -0.255333, 0.147898, -0.209284, 0.240519, -0.385834, -0.352745, 0.165399, -0.204918, -0.126882, -0.144393, -0.147995, -0.02903, -0.307084, 0.734958, -0.846136, -0.826652, 0.112637, 0.112637, 0.112637, 0.125294, 0.334185, 0.129777, 0.129777, 0.129777, 0.375185, 0.127635, 0.10403, 0.101444, 0.112913]"
CCOC(=O)c1c(O)[nH]c(C(F)(F)F)cc1=O,"[-0.36436, 0.12453, -0.297938, 0.670192, -0.621753, -0.418318, 0.533359, -0.496615, -0.337367, 0.069553, 0.7321, -0.235504, -0.235504, -0.235504, -0.282159, 0.487133, -0.663091, 0.119512, 0.119512, 0.119512, 0.075686, 0.075686, 0.494246, 0.392893, 0.174202]"
CCOC(=O)c1c(N)n(C(=O)c2ccccc2)[nH]c1=O,"[-0.364769, 0.122408, -0.294112, 0.642257, -0.638109, -0.456529, 0.440542, -0.574485, -0.071669, 0.507152, -0.53809, -0.05504, -0.105314, -0.089997, -0.078475, -0.089997, -0.105314, -0.365927, 0.567351, -0.659709, 0.118154, 0.118154, 0.118154, 0.067735, 0.067735, 0.382088, 0.382088, 0.124748, 0.118625, 0.115849, 0.118625, 0.124748, 0.351123]"
CNC(=O)c1ncccc1C(O)c1ccc(C)cc1,"[-0.163234, -0.33644, 0.499177, -0.612404, 0.081816, -0.398233, 0.105844, -0.125815, -0.064341, -0.019196, 0.186844, -0.626872, 0.021746, -0.134404, -0.160574, 0.156741, -0.374862, -0.160574, -0.134404, 0.109779, 0.109779, 0.109779, 0.369609, 0.098049, 0.133703, 0.116697, 0.051655, 0.360797, 0.110026, 0.112903, 0.117827, 0.117827, 0.117827, 0.112903, 0.110026]"
Cc1cc(=O)n(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cn1,"[-0.418562, 0.394665, -0.383248, 0.557153, -0.630629, -0.181861, 0.157834, -0.4672, 0.563522, -0.597699, 0.155401, -0.383291, -0.380447, -0.380092, 0.22939, -0.083271, -0.089351, -0.085354, 0.242808, -0.479681, 0.145495, 0.145495, 0.145495, 0.176846, 0.118654, 0.31703, 0.119793, 0.119793, 0.119793, 0.119793, 0.119793, 0.119793, 0.119793, 0.119793, 0.119793, 0.13276]"
Cn1cc(N)c(Oc2cccc(C(F)(F)F)c2)n1,"[-0.255436, 0.235551, -0.219758, 0.083913, -0.712625, 0.237664, -0.230204, 0.272229, -0.186903, -0.059543, -0.111725, -0.112735, 0.764814, -0.254871, -0.261413, -0.253553, -0.208255, -0.518952, 0.140956, 0.119849, 0.120178, 0.159858, 0.33791, 0.361131, 0.141483, 0.126349, 0.124707, 0.159382]"
Cc1c(C(C)(C)[NH3+])c2cc(Br)ccc2n1C,"[-0.405515, 0.185047, -0.232033, 0.390181, -0.426646, -0.426646, -0.524275, 0.006522, -0.197674, 0.098265, -0.168817, -0.161235, -0.165707, 0.093349, -0.035782, -0.216166, 0.143288, 0.143288, 0.143288, 0.136183, 0.136183, 0.136183, 0.136183, 0.136183, 0.136183, 0.397963, 0.397963, 0.397963, 0.122328, 0.124401, 0.131189, 0.122787, 0.122787, 0.122787]"
OCC(O)CSc1cccc(F)c1C1=NCCCN1,"[-0.628138, 0.069205, 0.223717, -0.628305, -0.228262, -0.116085, 0.063733, -0.156336, -0.045878, -0.228695, 0.280689, -0.154355, -0.172031, 0.387471, -0.612187, 0.050087, -0.179564, 0.043245, -0.421159, 0.422387, 0.068456, 0.068456, 0.044476, 0.441037, 0.122248, 0.122248, 0.12557, 0.118802, 0.1512, 0.06602, 0.06602, 0.089165, 0.089165, 0.06593, 0.06593, 0.325738]"
C=C(C)Cn1nnc(C#N)c1-c1cccc(Br)c1,"[-0.397445, 0.185584, -0.380723, -0.113678, 0.139502, -0.138365, -0.266666, 0.031769, 0.317351, -0.46333, 0.071221, 0.049441, -0.130159, -0.053427, -0.130729, 0.122723, -0.128944, -0.179151, 0.148276, 0.144614, 0.128452, 0.12265, 0.118258, 0.129534, 0.125642, 0.134719, 0.12392, 0.138098, 0.150864]"
Clc1c(C2[NH2+]C(C(=O)OC)Cc3c4c([nH]c32)cccc4)cccc1,"[-0.103114, 0.108758, -0.026318, 0.072708, -0.2271, 0.016329, 0.583117, -0.559476, -0.225995, -0.133652, -0.181348, -0.095549, -0.038224, 0.168791, -0.321535, 0.084752, -0.201633, -0.115436, -0.141993, -0.138695, -0.118703, -0.099563, -0.063476, -0.163998, 0.153826, 0.373198, 0.35448, 0.130073, 0.127153, 0.114432, 0.115088, 0.119173, 0.111607, 0.365771, 0.129249, 0.102929, 0.10221, 0.112628, 0.137262, 0.114003, 0.121136, 0.137133]"
CNc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C(N)=O,"[-0.170185, -0.258297, 0.211745, -0.019018, -0.299447, 0.412292, -0.643077, -0.029414, -0.089985, -0.160051, 0.162649, -0.148052, -0.160051, -0.089985, 0.333347, -0.580279, -0.355133, 0.648526, -0.700137, -0.71536, 0.11243, 0.11243, 0.11243, 0.345383, 0.119273, 0.139992, 0.139992, 0.119273, 0.342097, 0.342097, 0.382258, 0.382258]"
CN(C)c1cccc(F)c1-c1ccc(C(=O)[O-])c(Cl)n1,"[-0.221354, -0.131182, -0.221354, 0.175552, -0.213747, -0.038687, -0.254676, 0.27551, -0.154998, -0.1924, 0.276454, -0.181497, -0.017352, -0.146264, 0.712785, -0.810955, -0.808057, 0.297803, -0.130596, -0.465239, 0.099402, 0.099402, 0.099402, 0.099402, 0.099402, 0.099402, 0.122433, 0.112988, 0.148295, 0.14159, 0.128536]"
CC(=O)OC1C(=O)C23CC2CCC3(C)C2CCC3(C)C(=O)CCC3C12,"[-0.51406, 0.721291, -0.627858, -0.292809, 0.048604, 0.437398, -0.528925, -0.058422, -0.27144, -0.021745, -0.135642, -0.178119, 0.138109, -0.390093, -0.055801, -0.14134, -0.17359, 0.044024, -0.369651, 0.514444, -0.577607, -0.276061, -0.146844, -0.048061, -0.079492, 0.173227, 0.173227, 0.173227, 0.088736, 0.129238, 0.129238, 0.092596, 0.080559, 0.080559, 0.0841, 0.0841, 0.113286, 0.113286, 0.113286, 0.065548, 0.083289, 0.083289, 0.085141, 0.085141, 0.120032, 0.120032, 0.120032, 0.134286, 0.134286, 0.082898, 0.082898, 0.076436, 0.081722]"
O=C1c2c(cccc2)C(=O)C2=C1OC(N)=C(C#N)[C@H]2c1ccncc1,"[-0.465896, 0.392319, -0.056272, -0.053539, -0.078101, -0.060673, -0.07071, -0.072056, 0.422909, -0.473094, -0.12513, 0.13929, -0.194581, 0.470087, -0.638229, -0.29434, 0.375793, -0.612397, -0.0041, 0.117618, -0.189543, 0.118099, -0.440767, 0.118099, -0.189543, 0.122504, 0.12725, 0.12725, 0.124823, 0.401809, 0.401809, 0.10654, 0.132854, 0.093533, 0.093533, 0.132854]"
Cc1nn(Cc2ccccc2Cl)c(C)c1S(N)(=O)=O,"[-0.396773, 0.290683, -0.420143, 0.126875, -0.081131, 0.012508, -0.130169, -0.096404, -0.073252, -0.16309, 0.104565, -0.117845, 0.234677, -0.414159, -0.392525, 1.330363, -0.820997, -0.708922, -0.67783, 0.138927, 0.138927, 0.138927, 0.118787, 0.118787, 0.117563, 0.114888, 0.118977, 0.137587, 0.145488, 0.145488, 0.145488, 0.406867, 0.406867]"
CCC(C)(O)CN1c2cccc3cccc(c23)S1(=O)=O,"[-0.313332, -0.185639, 0.374597, -0.422817, -0.6364, -0.106418, -0.275525, 0.157871, -0.186513, -0.068276, -0.144363, 0.092323, -0.144363, -0.094197, -0.05227, -0.146593, -0.045918, 1.176527, -0.616178, -0.616178, 0.099524, 0.099524, 0.099524, 0.088213, 0.088213, 0.122659, 0.122659, 0.122659, 0.436264, 0.108255, 0.108255, 0.128191, 0.115468, 0.123235, 0.123235, 0.126459, 0.141325]"
Nc1cc(SC2CCOCC2)cc(S(N)(=O)=O)c1,"[-0.70451, 0.328953, -0.244775, 0.10234, -0.185698, 0.051521, -0.208648, 0.081296, -0.377694, 0.081296, -0.208648, -0.185992, -0.09673, 1.284583, -0.830732, -0.670702, -0.670702, -0.219462, 0.360806, 0.360806, 0.144712, 0.08474, 0.09946, 0.09946, 0.061143, 0.061143, 0.061143, 0.061143, 0.09946, 0.09946, 0.122466, 0.406432, 0.406432, 0.145506]"
O=C([O-])C=C(Cc1ccc(Cl)cc1)C(F)(F)F,"[-0.83235, 0.725776, -0.799717, -0.238401, -0.067497, -0.194366, 0.103174, -0.12495, -0.160662, 0.14989, -0.158297, -0.161267, -0.127344, 0.761508, -0.244585, -0.261204, -0.256591, 0.144577, 0.113322, 0.113322, 0.124471, 0.133359, 0.133359, 0.124471]"
O=C1O[C@@]2(OC)C(=C1C)CC1=C(C)CC=C1[C@H](C)C2,"[-0.605455, 0.598187, -0.396112, 0.411774, -0.311165, -0.125327, -0.009386, -0.042404, -0.336828, -0.162328, -0.04319, 0.095856, -0.364418, -0.192195, -0.210085, 0.004008, 0.063214, -0.356065, -0.273537, 0.104044, 0.104044, 0.104044, 0.131709, 0.131709, 0.131709, 0.115084, 0.115084, 0.11673, 0.11673, 0.11673, 0.117199, 0.117199, 0.112662, 0.061256, 0.109515, 0.109515, 0.109515, 0.115489, 0.115489]"
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]"
CC(C)c1cc2nnc3c(F)c(C[NH3+])ccc3n2n1,"[-0.358372, 0.075479, -0.358372, 0.212267, -0.323462, 0.22606, -0.215642, -0.172502, -0.006831, 0.224374, -0.127394, -0.071856, 0.017258, -0.451814, -0.060862, -0.175618, 0.146202, 0.122963, -0.380866, 0.112065, 0.112065, 0.112065, 0.0692, 0.112065, 0.112065, 0.112065, 0.186031, 0.123263, 0.123263, 0.403568, 0.403568, 0.403568, 0.1555, 0.138636]"
N#Cc1nc(NC2CCCC3OCCC23)ccc1Cl,"[-0.466313, 0.296464, 0.148935, -0.48512, 0.40697, -0.405738, 0.152655, -0.194451, -0.107264, -0.205609, 0.19716, -0.404919, 0.081274, -0.182373, -0.095561, -0.207928, -0.077455, 0.044104, -0.101958, 0.338947, 0.070548, 0.084213, 0.084213, 0.07109, 0.07109, 0.085014, 0.085014, 0.046293, 0.055622, 0.055622, 0.088622, 0.088622, 0.072864, 0.14823, 0.161125]"
O=S(=O)(Nc1cnn(C2CC[NH2+]CC2)c1)C(F)(F)F,"[-0.521601, 1.024905, -0.506574, -0.497069, 0.155996, -0.129799, -0.373689, 0.161236, 0.097392, -0.214535, 0.005889, -0.185354, 0.001975, -0.211288, -0.191302, 0.578685, -0.19212, -0.201699, -0.194172, 0.384953, 0.143688, 0.093013, 0.105929, 0.105929, 0.108789, 0.108789, 0.365853, 0.365853, 0.108789, 0.108789, 0.105929, 0.105929, 0.180889]"
O=C([O-])CCC(F)(Cl)C(F)(F)Br,"[-0.807612, 0.7559, -0.866125, -0.263772, -0.230759, 0.278069, -0.156481, -0.149859, 0.445883, -0.174335, -0.174335, -0.132226, 0.116564, 0.116564, 0.121261, 0.121261]"
O(c1c(O)c2c(cc1)C[C@H]1[N@@H+](C)CC[C@@]23C=C(C#N)CC[C@@]13O)C,"[-0.217613, 0.123054, 0.17147, -0.467452, -0.114434, 0.047852, -0.163179, -0.218788, -0.223901, 0.03718, 0.020472, -0.246897, -0.031441, -0.201459, 0.054889, -0.099825, 0.013041, 0.331652, -0.538985, -0.145218, -0.215464, 0.248168, -0.592965, -0.12631, 0.435087, 0.118059, 0.131114, 0.11864, 0.120023, 0.11278, 0.32701, 0.150075, 0.144488, 0.14393, 0.126601, 0.105706, 0.104654, 0.115558, 0.134218, 0.110303, 0.105325, 0.099703, 0.110017, 0.426552, 0.112688, 0.102341, 0.101283]"
O=C(OCC)C1=NN(C(=O)c2occc2)C2(C1)CC2,"[-0.576261, 0.579841, -0.288869, 0.121905, -0.364949, 0.119241, -0.260075, -0.051524, 0.470593, -0.60848, 0.047824, -0.12502, 0.066124, -0.193301, -0.161068, 0.233586, -0.24951, -0.274373, -0.283711, 0.080129, 0.07902, 0.11957, 0.123518, 0.119886, 0.14825, 0.161541, 0.176387, 0.138576, 0.132717, 0.118367, 0.139133, 0.128312, 0.132621]"
Ic1ncc2sccn12,"[-0.016673, 0.186772, -0.494332, -0.072609, 0.042709, 0.076198, -0.203182, -0.024445, -0.005209, 0.147544, 0.199768, 0.163459]"
CC(C)(C#N)N(C(=O)c1ccc(F)cc1Br)C1CC1,"[-0.416545, 0.299977, -0.416545, 0.315643, -0.53177, -0.231363, 0.504084, -0.610954, -0.111201, -0.061364, -0.222989, 0.323912, -0.156415, -0.272604, 0.116574, -0.081203, 0.091594, -0.241903, -0.241903, 0.145067, 0.145067, 0.145067, 0.145067, 0.145067, 0.145067, 0.14647, 0.161617, 0.178505, 0.069794, 0.129547, 0.129547, 0.129547, 0.129547]"
Cn1c(=O)c2c(nc3oc(-c4ccco4)cn23)n(C)c1=O,"[-0.194623, -0.192006, 0.504453, -0.616603, -0.171057, 0.288912, -0.57524, 0.474987, -0.17399, 0.116853, 0.126585, -0.203994, -0.199307, 0.040373, -0.149792, -0.128622, -0.002487, -0.109864, -0.205126, 0.597858, -0.647577, 0.123983, 0.123983, 0.123983, 0.164257, 0.156638, 0.137366, 0.200829, 0.129742, 0.129742, 0.129742]"
CS(=O)(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,"[-0.552691, 1.223863, -0.689836, -0.689836, -0.029808, -0.25608, 0.112389, 0.032503, -0.129209, -0.090126, -0.090643, -0.090126, -0.129209, 0.13374, 0.132402, -0.161589, -0.079102, -0.096498, -0.079102, -0.161589, -0.313623, 0.214914, 0.214914, 0.214914, 0.179369, 0.119017, 0.113132, 0.107993, 0.113132, 0.119017, 0.129668, 0.11778, 0.112872, 0.11778, 0.129668]"
Cn1ccnc1C1CCC[NH+]1CCSc1ccccc1F,"[-0.249019, 0.062888, -0.117984, -0.044359, -0.503038, 0.191528, 0.02901, -0.155348, -0.139232, -0.029287, -0.005533, -0.035052, -0.181643, -0.120876, -0.073719, -0.104906, -0.105125, -0.050053, -0.220886, 0.262993, -0.156981, 0.137512, 0.137512, 0.137512, 0.150691, 0.127264, 0.137682, 0.09794, 0.09794, 0.089764, 0.089764, 0.098308, 0.098308, 0.323139, 0.10709, 0.10709, 0.143924, 0.143924, 0.125866, 0.118573, 0.12124, 0.155577]"
Cc1noc(C=Cc2ccccc2OCC[NH+]2CCOCC2)n1,"[-0.421527, 0.438161, -0.357261, -0.090734, 0.434802, -0.224881, -0.038767, -0.019159, -0.113858, -0.130371, -0.063747, -0.226307, 0.210952, -0.257796, 0.024911, -0.087675, 0.013259, -0.085289, 0.045655, -0.294844, 0.045655, -0.085289, -0.565969, 0.15737, 0.15737, 0.15737, 0.165252, 0.131309, 0.119186, 0.113108, 0.114972, 0.143245, 0.100814, 0.100814, 0.142171, 0.142171, 0.270251, 0.129748, 0.129748, 0.078922, 0.078922, 0.078922, 0.078922, 0.129748, 0.129748]"
ClCc1sc2c(c1)C(=O)c1c(ccs1)C2=O,"[-0.201093, -0.073814, 0.051959, 0.156448, -0.141944, -0.03509, -0.15894, 0.452709, -0.523631, -0.150049, -0.040709, -0.109812, -0.15228, 0.191805, 0.452709, -0.523631, 0.153225, 0.153225, 0.157811, 0.149778, 0.191324]"
OCC1CN(Cc2nc(C(F)(F)F)cs2)c2ccccc2O1,"[-0.636205, 0.076904, 0.141725, -0.121102, -0.163613, -0.100499, 0.204332, -0.411176, -0.004595, 0.755467, -0.251377, -0.251377, -0.251377, -0.212361, 0.110071, 0.049399, -0.164723, -0.120488, -0.103235, -0.211476, 0.184664, -0.301114, 0.452075, 0.066864, 0.066864, 0.070562, 0.100493, 0.100493, 0.123451, 0.123451, 0.212615, 0.116007, 0.106352, 0.10881, 0.134119]"
CCCC(C)C(=O)C(C#N)c1cc(C)ccc1OC,"[-0.327317, -0.067294, -0.143025, -0.054197, -0.343563, 0.484302, -0.513326, -0.177451, 0.367947, -0.524455, -0.030991, -0.183683, 0.141598, -0.373284, -0.127485, -0.223771, 0.202669, -0.214389, -0.13245, 0.099898, 0.10034, 0.099423, 0.068228, 0.06595, 0.081298, 0.084902, 0.073237, 0.110918, 0.117249, 0.108534, 0.18081, 0.121631, 0.118452, 0.118584, 0.117706, 0.115117, 0.133181, 0.105418, 0.104736, 0.114554]"
CCOC(=O)c1cnc(SCSc2nnc(C)s2)nc1N,"[-0.362785, 0.127453, -0.289519, 0.607136, -0.60085, -0.303468, 0.183713, -0.464093, 0.389084, -0.055473, -0.172198, 0.01248, 0.106415, -0.276333, -0.319285, 0.266291, -0.40184, 0.046364, -0.552064, 0.513509, -0.608673, 0.118221, 0.118221, 0.118221, 0.067692, 0.067692, 0.112917, 0.167344, 0.167344, 0.155574, 0.155574, 0.155574, 0.374881, 0.374881]"
CCn1nc(C)c(S(=O)(=O)N(c2ccccc2)C(C)C#N)c1C,"[-0.354138, -0.001701, 0.135078, -0.431536, 0.300236, -0.392727, -0.387623, 1.201348, -0.629907, -0.629907, -0.386886, 0.164682, -0.158879, -0.075202, -0.091549, -0.075202, -0.158879, 0.151904, -0.377866, 0.315016, -0.506221, 0.241926, -0.414059, 0.12011, 0.12011, 0.12011, 0.102681, 0.102681, 0.137683, 0.137683, 0.137683, 0.122749, 0.11138, 0.109202, 0.11138, 0.122749, 0.136426, 0.136626, 0.136626, 0.136626, 0.153195, 0.153195, 0.153195]"
CSc1nc2c(c(=O)n1-c1ccccc1)SC(C)C2,"[-0.344863, -0.025742, 0.308942, -0.466944, 0.288638, -0.2165, 0.528043, -0.646818, -0.185417, 0.165587, -0.166515, -0.076674, -0.09078, -0.076674, -0.166515, -0.11951, 0.115515, -0.371995, -0.22323, 0.151662, 0.151662, 0.151662, 0.138792, 0.118016, 0.115945, 0.118016, 0.138792, 0.080789, 0.118844, 0.118844, 0.118844, 0.124793, 0.124793]"
[NH+](=CN1C=Cc2nc3c(cc2C1)cccc3)C(C)(C)C,"[-0.311159, 0.230535, 0.000178, -0.003194, -0.223494, 0.241618, -0.481428, 0.205742, 0.035683, -0.137161, 0.018449, -0.067069, -0.136614, -0.092942, -0.076101, -0.172165, 0.399569, -0.416182, -0.430508, -0.431825, 0.344138, 0.162852, 0.162101, 0.146846, 0.145366, 0.125078, 0.124491, 0.117936, 0.113828, 0.112795, 0.119676, 0.128944, 0.129088, 0.134411, 0.130308, 0.133802, 0.125384, 0.13044, 0.126258, 0.134324]"
CCOC(=O)c1cc(C(=O)OCC)c(C(F)(F)F)nc1Cl,"[-0.362777, 0.130221, -0.283847, 0.61867, -0.577211, -0.125171, -0.014163, -0.088767, 0.590177, -0.57822, -0.268344, 0.121848, -0.368182, 0.085496, 0.72906, -0.231819, -0.237081, -0.238323, -0.352877, 0.306942, -0.064693, 0.1197, 0.123444, 0.118927, 0.074969, 0.076531, 0.172544, 0.079652, 0.079199, 0.119473, 0.120599, 0.124023]"
O=C([O-])C1CCC(=O)N1c1ccccc1Br,"[-0.84372, 0.669936, -0.803845, -0.022214, -0.13433, -0.270459, 0.576138, -0.655083, -0.201953, 0.145926, -0.164787, -0.084989, -0.085534, -0.138192, 0.020001, -0.069814, 0.089855, 0.1009, 0.1009, 0.134511, 0.134511, 0.136599, 0.117318, 0.118909, 0.129417]"
CCN1c2ncccc2C(=O)NC12CC[NH+](Cc1cccs1)CC2,"[-0.351288, 0.034353, -0.223657, 0.348209, -0.462584, 0.138535, -0.198968, -0.01191, -0.212222, 0.587059, -0.712833, -0.476461, 0.362329, -0.264832, -0.028219, -0.004852, -0.087983, -0.016413, -0.163564, -0.120659, -0.184459, 0.060688, -0.028219, -0.264832, 0.112604, 0.112604, 0.112604, 0.079168, 0.079168, 0.09322, 0.127828, 0.12352, 0.358986, 0.130223, 0.130223, 0.124004, 0.124004, 0.323833, 0.146817, 0.146817, 0.147514, 0.134783, 0.166411, 0.124004, 0.124004, 0.130223, 0.130223]"
O=C(Cn1nc(-c2ccco2)n(C2CC2)c1=O)NCC1CCCO1,"[-0.672938, 0.570104, -0.182405, -0.03624, -0.435823, 0.240351, 0.113494, -0.178223, -0.198138, 0.059731, -0.15874, -0.193607, 0.111816, -0.246268, -0.246268, 0.568906, -0.642889, -0.39007, -0.063496, 0.180592, -0.187697, -0.152915, 0.076281, -0.366817, 0.153296, 0.153296, 0.157482, 0.159798, 0.140356, 0.09441, 0.130958, 0.130958, 0.130958, 0.130958, 0.341009, 0.097342, 0.097342, 0.053623, 0.092321, 0.092321, 0.083312, 0.083312, 0.054103, 0.054103]"
CC(C)(C)OC(=O)N1CC(C(F)F)CC1C(=O)[O-],"[-0.431798, 0.456184, -0.431798, -0.431798, -0.360531, 0.70173, -0.673726, -0.261066, -0.028899, -0.099145, 0.421819, -0.236297, -0.236297, -0.167561, 0.007832, 0.66515, -0.843598, -0.769178, 0.126273, 0.126273, 0.126273, 0.126273, 0.126273, 0.126273, 0.126273, 0.126273, 0.126273, 0.076056, 0.076056, 0.099652, 0.055588, 0.101528, 0.101528, 0.072114]"
Cc1ccc(C)n1NC(=O)C[NH+](C(C)C)C(C)C,"[-0.386319, 0.137367, -0.308437, -0.308437, 0.137367, -0.386319, 0.06017, -0.310637, 0.558665, -0.584145, -0.21834, -0.076133, 0.218032, -0.400205, -0.400205, 0.218032, -0.400205, -0.400205, 0.130474, 0.130474, 0.130474, 0.143478, 0.143478, 0.130474, 0.130474, 0.130474, 0.367169, 0.179172, 0.179172, 0.310076, 0.088592, 0.130615, 0.130615, 0.130615, 0.130615, 0.130615, 0.130615, 0.088592, 0.130615, 0.130615, 0.130615, 0.130615, 0.130615, 0.130615]"
O=C([O-])c1cccnc1SNc1cc(F)cc(F)c1,"[-0.808763, 0.705143, -0.79353, -0.139088, -0.030792, -0.164277, 0.102837, -0.3642, 0.173826, 0.036014, -0.416493, 0.30288, -0.374394, 0.353014, -0.161894, -0.415427, 0.353014, -0.161894, -0.374394, 0.12442, 0.128732, 0.099962, 0.314786, 0.16345, 0.183619, 0.16345]"
S1(=O)(=O)N(CC#C)C=C(C(=O)OCC)[C@H](C)N1,"[1.284389, -0.608626, -0.608626, -0.228833, 0.014795, -0.0036, -0.364586, 0.074131, -0.269266, 0.602415, -0.638329, -0.302671, 0.130762, -0.364653, 0.248477, -0.387643, -0.570843, 0.135858, 0.135858, 0.281881, 0.136165, 0.065892, 0.065892, 0.117524, 0.117524, 0.117524, 0.044259, 0.126213, 0.126213, 0.126213, 0.395693]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)c1ccc(O)cc1,"[1.374477, -0.960669, -0.964243, -1.004904, -0.514268, 1.379993, -0.959737, -0.999345, -0.976372, 0.21392, -0.093824, -0.30944, 0.27222, -0.552857, -0.286627, -0.075968, 0.081469, 0.089287, 0.000407, 0.140903, 0.044407, 0.101172]"
[NH3+]C(CO)c1nnc(-c2ccccc2)n1-c1ccccc1,"[-0.453891, 0.072323, 0.060355, -0.591697, 0.230366, -0.350627, -0.390312, 0.269215, -0.000161, -0.118901, -0.090255, -0.086, -0.090255, -0.118901, -0.115116, 0.157446, -0.166656, -0.073803, -0.090093, -0.073803, -0.166656, 0.405448, 0.405448, 0.405448, 0.127417, 0.092416, 0.092416, 0.435918, 0.119959, 0.11608, 0.112939, 0.11608, 0.119959, 0.142607, 0.118455, 0.115771, 0.118455, 0.142607]"
Cn1c(C(=O)NC2CCOC2=O)c(Br)c(=O)n(C)c1=O,"[-0.227553, -0.064138, 0.081979, 0.518735, -0.583414, -0.396966, 0.0462, -0.219558, 0.069772, -0.295625, 0.599798, -0.578839, -0.16496, -0.033837, 0.519585, -0.606318, -0.153704, -0.206887, 0.597069, -0.625728, 0.139063, 0.139063, 0.139063, 0.35898, 0.138047, 0.113778, 0.113778, 0.094498, 0.094498, 0.131206, 0.131206, 0.131206]"
O=C1c2c(occ2C)CC(=C)/C=C\[C@@H](OC)[C@H](C)C1,"[-0.574541, 0.541975, -0.251549, 0.238185, -0.172836, -0.066564, 0.070734, -0.357863, -0.249403, 0.176091, -0.386704, -0.144091, -0.166745, 0.16195, -0.287122, -0.134155, 0.038629, -0.349883, -0.31001, 0.143624, 0.127489, 0.127489, 0.127489, 0.126339, 0.126339, 0.138771, 0.138771, 0.114783, 0.117678, 0.034567, 0.091301, 0.091301, 0.091301, 0.053072, 0.106101, 0.106101, 0.106101, 0.127642, 0.127642]"
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2O,"[-0.361237, 0.096325, -0.174607, -0.137012, -0.030565, 0.025082, -0.154424, -0.160158, 0.093923, -0.304714, 0.33181, -0.590961, -0.274851, -0.121816, -0.027283, -0.049707, -0.151531, -0.203162, 0.223879, -0.643304, 0.103912, 0.103912, 0.103912, 0.071758, 0.071758, 0.076966, 0.076966, 0.082473, 0.082473, 0.085252, 0.085252, 0.131948, 0.47567, 0.136904, 0.104324, 0.063226, 0.073397, 0.073397, 0.081877, 0.081877, 0.020165, 0.426899]"
Brc1ccc(C(=O)NN/C=C/C(=O)c2ccccc2)cc1,"[-0.140668, 0.11696, -0.135944, -0.092762, -0.04849, 0.548962, -0.655817, -0.303044, -0.171775, 0.142831, -0.383264, 0.466741, -0.644704, -0.032478, -0.112667, -0.095234, -0.088002, -0.095234, -0.112667, -0.092762, -0.135944, 0.138261, 0.133287, 0.357881, 0.330372, 0.124992, 0.148261, 0.113976, 0.111357, 0.110695, 0.111357, 0.113976, 0.133287, 0.138261]"
Cc1c(Sc2ccccc2Cl)n(COCCO)c(=O)[nH]c1=O,"[-0.336593, -0.105668, 0.113362, -0.019271, -0.003513, -0.115169, -0.090406, -0.069871, -0.153845, 0.105477, -0.093464, -0.244424, 0.140476, -0.304959, 0.008452, 0.084051, -0.591474, 0.666656, -0.650083, -0.476616, 0.57642, -0.629248, 0.124517, 0.124517, 0.124517, 0.137178, 0.121219, 0.122382, 0.145323, 0.099002, 0.099002, 0.085422, 0.085422, 0.064075, 0.064075, 0.376515, 0.416548]"
CCOC(=O)C1CC1C1N=c2ccc(C(=O)[O-])cc2=N1,"[-0.371495, 0.126411, -0.307943, 0.653608, -0.617915, -0.205283, -0.230998, -0.058579, 0.232549, -0.472229, 0.229989, -0.160734, -0.058147, -0.013257, 0.685379, -0.813039, -0.795069, -0.148364, 0.226459, -0.461484, 0.119481, 0.119481, 0.119481, 0.072508, 0.072508, 0.148684, 0.139688, 0.139688, 0.109075, 0.127987, 0.135865, 0.121596, 0.134099]"
O=C(c1ccc(Cl)cc1Cl)n1ccc(=O)[nH]c1=O,"[-0.478567, 0.549914, -0.140968, -0.047448, -0.156403, 0.191013, -0.108402, -0.215336, 0.155761, -0.083077, -0.241047, 0.112563, -0.341985, 0.633715, -0.645903, -0.479408, 0.690839, -0.638822, 0.151901, 0.149753, 0.176973, 0.154439, 0.188907, 0.421587]"
CN(C)C=C1CCC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc21,"[-0.247896, 0.107776, -0.247896, 0.034662, -0.152345, -0.123471, -0.252128, 0.498298, -0.636517, -0.216966, -0.062072, 0.013971, -0.388729, 0.565787, -0.652837, -0.053348, -0.119306, -0.091138, -0.093287, -0.091138, -0.119306, 0.548186, -0.624438, -0.245235, 0.265193, 0.128795, 0.128795, 0.128795, 0.128795, 0.128795, 0.128795, 0.119812, 0.089965, 0.089965, 0.118593, 0.118593, 0.137507, 0.358563, 0.121843, 0.11297, 0.108791, 0.11297, 0.121843]"
O=c1c2ccccc2nnn1C1CC[NH+](Cc2ccccc2F)CC1,"[-0.592414, 0.477972, -0.105206, -0.076575, -0.071576, -0.049371, -0.141806, 0.18986, -0.294577, -0.024962, -0.020194, 0.100424, -0.207935, -0.033723, -0.009582, -0.079527, -0.066153, -0.112037, -0.120787, -0.054499, -0.228755, 0.25209, -0.15681, -0.037439, -0.210352, 0.124924, 0.124825, 0.128264, 0.137742, 0.089683, 0.112334, 0.112334, 0.127939, 0.127939, 0.323013, 0.134313, 0.134313, 0.136508, 0.114866, 0.115801, 0.148594, 0.127939, 0.127939, 0.112334, 0.112334]"
Cc1nccc2c1[nH]c1c(C[NH+](C)C)c(O)ccc21,"[-0.393042, 0.246138, -0.498895, 0.063057, -0.184745, 0.014548, 0.07296, -0.323232, 0.166263, -0.171866, -0.059886, 0.073169, -0.243812, -0.243812, 0.300678, -0.502795, -0.27595, -0.070731, -0.083465, 0.129639, 0.129639, 0.129639, 0.08347, 0.129632, 0.346403, 0.13381, 0.13381, 0.304053, 0.143567, 0.143567, 0.143567, 0.143567, 0.143567, 0.143567, 0.466341, 0.142685, 0.124892]"
s1c(=NC(P([O-])([O-])=O)P([O-])([O-])=O)n(C)c(C)c1,"[-0.085598, 0.244131, -0.256461, -0.31785, 1.35397, -0.952522, -0.948264, -0.970412, 1.35189, -0.968857, -0.953427, -0.951104, -0.094098, -0.177555, 0.186698, -0.295887, -0.381382, 0.057817, 0.002471, 0.078491, 0.107996, -0.040489, -0.009348, -0.038866, 0.058656]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)C(C)(C)[C@H]2O)CCCC1,"[-0.713514, 0.554903, -0.181593, 0.031293, 0.001319, 0.043095, -0.123594, -0.101545, 0.027796, 0.32842, -0.529413, -0.1318, 0.128669, -0.382991, -0.382991, 0.175223, -0.616615, -0.021689, -0.149471, -0.108676, -0.258915, 0.092205, 0.130094, 0.132724, 0.143605, 0.117075, 0.117075, 0.117075, 0.117075, 0.117075, 0.117075, 0.046688, 0.427187, 0.075226, 0.075226, 0.090024, 0.090024, 0.081273, 0.081273, 0.122043, 0.122043]"
Cc1ccc(-c2ocnc2C(=O)OCCCF)cc1,"[-0.379341, 0.178324, -0.162056, -0.103268, -0.008674, 0.202912, -0.164806, 0.244253, -0.447591, -0.066493, 0.600001, -0.596316, -0.287276, 0.0753, -0.218998, 0.123432, -0.224642, -0.103268, -0.162056, 0.122991, 0.122991, 0.122991, 0.120486, 0.116403, 0.166078, 0.082803, 0.082803, 0.102755, 0.102755, 0.060307, 0.060307, 0.116403, 0.120486]"
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cscn1,"[-0.131167, -0.243082, 0.613298, -0.603133, -0.221481, 0.294305, -0.409379, -0.476116, 0.396055, -0.43904, -0.24234, 0.625368, -0.585078, -0.239277, -0.134308, -0.013355, 0.184938, -0.257549, 0.117612, 0.02301, -0.419177, 0.115406, 0.115406, 0.115406, 0.134352, 0.134352, 0.134352, 0.148436, 0.148436, 0.148436, 0.148631, 0.117777, 0.117777, 0.117777, 0.098214, 0.195471, 0.16967]"
CCOC(=O)c1cn2nc(OS(C)(=O)=O)cc2nc1C,"[-0.362961, 0.118171, -0.261887, 0.620997, -0.623489, -0.240724, 0.058826, 0.165753, -0.503279, 0.443803, -0.385832, 1.337265, -0.590681, -0.568242, -0.568242, -0.452271, 0.324072, -0.479396, 0.36553, -0.418008, 0.119516, 0.119516, 0.119516, 0.075843, 0.075843, 0.176194, 0.240609, 0.240609, 0.240609, 0.19331, 0.139676, 0.139676, 0.139676]"
O=C(OCc1ccccc1)NCC1(CC(=O)OC)OCCO1,"[-0.692984, 0.73875, -0.316652, 0.039368, 0.065551, -0.156002, -0.092893, -0.110099, -0.096456, -0.144607, -0.449246, -0.096686, 0.453392, -0.439243, 0.674894, -0.601287, -0.25974, -0.129746, -0.357544, 0.047178, 0.042152, -0.358453, 0.08682, 0.086161, 0.114649, 0.104797, 0.106397, 0.108297, 0.109555, 0.338695, 0.104473, 0.096567, 0.156898, 0.172409, 0.110348, 0.109211, 0.120966, 0.074548, 0.081606, 0.081595, 0.076363]"
O=C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.455835, 0.350438, 0.050348, -0.339045, 0.218422, -0.111423, 0.281613, -0.547003, 0.291265, -0.581957, 0.451558, -0.647385, -0.038954, -0.466121, 0.154182, 0.112278, -0.590196, 0.137861, -0.600708, 0.085561, 0.102086, 0.076184, 0.088762, 0.390795, 0.398682, 0.139703, 0.088984, 0.423816, 0.071667, 0.464421]"
Brc1c(=O)[nH]c(N)nc1-c1c(F)cccc1F,"[-0.081823, -0.220342, 0.579006, -0.688005, -0.441883, 0.639101, -0.666881, -0.599964, 0.291755, -0.227525, 0.290658, -0.143662, -0.255539, -0.019614, -0.251986, 0.288312, -0.142801, 0.409741, 0.405402, 0.402696, 0.156077, 0.122639, 0.154637]"
CCCCn1c(Br)nc2c(N)ncnc12,"[-0.328598, -0.066201, -0.152049, -0.019514, -0.092901, 0.280355, -0.023804, -0.487676, -0.029394, 0.4549, -0.627474, -0.582175, 0.287589, -0.537486, 0.285485, 0.100109, 0.100109, 0.100109, 0.068551, 0.068551, 0.079573, 0.079573, 0.093377, 0.093377, 0.383483, 0.383483, 0.088649]"
O1c2c(cc(OC)c(OC)c2)OCC1(OC)C1=NCCN1,"[-0.309202, 0.148434, 0.138623, -0.316898, 0.147483, -0.193217, -0.129523, 0.141631, -0.256593, -0.124361, -0.300339, -0.227725, -0.063256, 0.33498, -0.310052, -0.115205, 0.306774, -0.570855, 0.016625, 0.013314, -0.430799, 0.156545, 0.100509, 0.10406, 0.113112, 0.097568, 0.100595, 0.089906, 0.166515, 0.130374, 0.092008, 0.111518, 0.09704, 0.095947, 0.079449, 0.07854, 0.075802, 0.067814, 0.342859]"
CN1C(=O)C(O)(C2CC(C(C)(C)C)CCC2=O)c2ccccc21,"[-0.207682, -0.091224, 0.43656, -0.593959, 0.214344, -0.599311, -0.183028, -0.166298, -0.025971, 0.233602, -0.38495, -0.38495, -0.38495, -0.145966, -0.268182, 0.529237, -0.535053, -0.077847, -0.090617, -0.131161, -0.07094, -0.18961, 0.134034, 0.120865, 0.120865, 0.120865, 0.397922, 0.141105, 0.084181, 0.084181, 0.057463, 0.107096, 0.107096, 0.107096, 0.107096, 0.107096, 0.107096, 0.107096, 0.107096, 0.107096, 0.082197, 0.082197, 0.130837, 0.130837, 0.11823, 0.111594, 0.110053, 0.126666]"
Cc1nnsc1-c1nn2c(-c3cc(C(C)C)nn3C)nnc2s1,"[-0.403532, 0.252193, -0.184706, -0.194239, 0.236595, -0.120506, 0.159013, -0.203645, 0.085895, 0.210671, 0.032824, -0.312958, 0.181887, 0.08358, -0.358122, -0.358122, -0.421439, 0.22, -0.258303, -0.289563, -0.35823, 0.185755, 0.115066, 0.152019, 0.152019, 0.152019, 0.151578, 0.068273, 0.106014, 0.106014, 0.106014, 0.106014, 0.106014, 0.106014, 0.129299, 0.129299, 0.129299]"
COc1c(F)ccc(F)c1C(=O)Nc1cccc(-c2nncn2C)c1,"[-0.13232, -0.179319, 0.151034, 0.156473, -0.142977, -0.171033, -0.235203, 0.281889, -0.149815, -0.278419, 0.59846, -0.630436, -0.411372, 0.253183, -0.17675, -0.068545, -0.143074, 0.023238, 0.238936, -0.411525, -0.373333, 0.095314, 0.042653, -0.237751, -0.215182, 0.108765, 0.108765, 0.108765, 0.162248, 0.1589, 0.36694, 0.131914, 0.119306, 0.125811, 0.17255, 0.134396, 0.134396, 0.134396, 0.148722]"
O=S(=O)(c1cccc(F)c1F)N1CCCC2(C1)OCCO2,"[-0.621715, 1.160549, -0.621715, -0.214866, -0.074012, -0.071303, -0.161774, 0.183913, -0.130789, 0.195749, -0.115264, -0.290421, -0.005036, -0.121472, -0.252722, 0.446261, -0.14017, -0.382825, 0.046227, 0.046227, -0.382825, 0.137518, 0.138101, 0.171443, 0.072291, 0.072291, 0.092152, 0.092152, 0.110296, 0.110296, 0.104211, 0.104211, 0.075754, 0.075754, 0.075754, 0.075754]"
Brc1ccc([C@H]2C(=C)C(=O)N[C@@H]2C)cc1,"[-0.155481, 0.109429, -0.137896, -0.129304, 0.081822, -0.10198, -0.011309, -0.292014, 0.549184, -0.720894, -0.427033, 0.197174, -0.390035, -0.130559, -0.140935, 0.130819, 0.122489, 0.100255, 0.145709, 0.154498, 0.383417, 0.047481, 0.117758, 0.120575, 0.123623, 0.123147, 0.130059]"
Cc1nc(C)n(C(C)CNC(=O)C2Oc3ccccc3O2)n1,"[-0.4184, 0.419898, -0.635707, 0.372521, -0.427192, 0.052571, 0.135177, -0.390022, -0.028087, -0.371066, 0.488872, -0.633299, 0.231015, -0.268234, 0.155024, -0.196851, -0.109449, -0.109858, -0.194757, 0.156758, -0.284844, -0.459638, 0.144385, 0.145732, 0.143937, 0.154073, 0.151375, 0.155174, 0.084082, 0.135992, 0.117091, 0.125391, 0.088425, 0.09626, 0.347569, 0.117693, 0.145371, 0.109813, 0.109398, 0.143804]"
O=C1c2cnn(-c3ccccc3Cl)c2CC2c3ccccc3CCN12,"[-0.692441, 0.523988, -0.225685, 0.028424, -0.38506, 0.109268, 0.076737, -0.140414, -0.088688, -0.068522, -0.147571, 0.087551, -0.104847, 0.164403, -0.25982, 0.116606, -0.004905, -0.143852, -0.105019, -0.102899, -0.153892, 0.069207, -0.198457, -0.006955, -0.181532, 0.146012, 0.145239, 0.122328, 0.124499, 0.141578, 0.138363, 0.128941, 0.067725, 0.117413, 0.108334, 0.108762, 0.112437, 0.111854, 0.102968, 0.084317, 0.073604]"
COc1ccc(OC)c([NH+]=C(N)c2ccccc2Cl)c1,"[-0.127812, -0.251551, 0.247229, -0.211979, -0.193041, 0.15528, -0.217655, -0.12735, 0.123029, -0.351069, 0.499027, -0.588527, -0.105967, -0.074646, -0.096564, -0.054984, -0.16496, 0.128818, -0.098895, -0.277956, 0.100739, 0.11185, 0.101101, 0.135675, 0.136857, 0.102679, 0.114128, 0.098355, 0.389339, 0.406378, 0.412025, 0.136793, 0.117446, 0.123314, 0.146304, 0.156591]"
N#CC1=NC(c2ccccc2)C(c2ccccc2)=NC1C(N)=O,"[-0.458369, 0.293806, 0.217577, -0.339439, 0.031367, 0.051051, -0.137458, -0.087809, -0.097992, -0.087809, -0.137458, 0.220439, 0.011437, -0.124228, -0.092503, -0.093298, -0.092503, -0.124228, -0.390038, -0.036084, 0.616565, -0.66008, -0.669831, 0.134527, 0.114135, 0.108814, 0.106272, 0.108814, 0.114135, 0.115999, 0.111645, 0.108797, 0.111645, 0.115999, 0.170038, 0.383032, 0.383032]"
O=C1CC(C(F)(F)F)c2c(n(C3CCCCCCC3)[nH]c2=O)N1,"[-0.633638, 0.655224, -0.29277, -0.121432, 0.763403, -0.256085, -0.256085, -0.256085, -0.282055, 0.284668, -0.068773, 0.092842, -0.195631, -0.106949, -0.141926, -0.127847, -0.141926, -0.106949, -0.195631, -0.357643, 0.516238, -0.694453, -0.420336, 0.156344, 0.156344, 0.147542, 0.089613, 0.086452, 0.086452, 0.07339, 0.07339, 0.069254, 0.069254, 0.067299, 0.067299, 0.069254, 0.069254, 0.07339, 0.07339, 0.086452, 0.086452, 0.351746, 0.391263]"
[NH3+]CC(c1ccc2c(c1)CCCS2(=O)=O)c1ccco1,"[-0.435947, 0.027913, -0.123949, 0.116551, -0.137034, -0.062141, -0.176824, 0.132535, -0.198375, -0.188769, -0.101462, -0.316891, 1.172815, -0.700053, -0.700053, 0.177082, -0.253768, -0.202965, 0.013293, -0.168468, 0.392991, 0.392991, 0.392991, 0.10738, 0.10738, 0.125076, 0.127855, 0.127505, 0.139606, 0.108528, 0.108528, 0.101464, 0.101464, 0.179293, 0.179293, 0.155295, 0.150419, 0.128454]"
Fc1ccc(CN2C3=NCCN3C(=O)c3nn[nH]c32)cc1,"[-0.169873, 0.300445, -0.225516, -0.112007, 0.036206, -0.063582, -0.129357, 0.42411, -0.57497, 0.025838, -0.030692, -0.191664, 0.51997, -0.623977, -0.111152, -0.247936, -0.110107, -0.174128, 0.247883, -0.112007, -0.225516, 0.152016, 0.129307, 0.117014, 0.117014, 0.089466, 0.089466, 0.100825, 0.100825, 0.370778, 0.129307, 0.152016]"
O=C1CNC(NC(=O)c2cnc3sccn3c2=O)=N1,"[-0.619446, 0.61963, -0.138706, -0.370142, 0.595376, -0.692623, 0.630363, -0.624699, -0.289769, 0.173389, -0.464148, 0.290101, 0.134325, -0.196635, -0.00288, -0.085252, 0.531031, -0.617783, -0.457116, 0.151826, 0.157527, 0.360458, 0.118701, 0.217432, 0.169997, 0.409043]"
CCOC(=O)Cc1cnc(Br)s1,"[-0.367698, 0.126736, -0.304909, 0.67185, -0.623979, -0.329781, 0.038281, -0.010146, -0.400514, 0.157333, -0.035426, 0.079965, 0.119259, 0.119259, 0.119259, 0.07161, 0.07161, 0.175424, 0.175424, 0.146444]"
OCc1c(-c2ccccc2)nn(-c2ccccc2)c1Cl,"[-0.636059, 0.137552, -0.150073, 0.130874, 0.045331, -0.132208, -0.093325, -0.096157, -0.093325, -0.132208, -0.391013, 0.104817, 0.154419, -0.178315, -0.074482, -0.111756, -0.074482, -0.178315, 0.113805, -0.035443, 0.437893, 0.058463, 0.058463, 0.113383, 0.111066, 0.10692, 0.111066, 0.113383, 0.118125, 0.115848, 0.11178, 0.115848, 0.118125]"
CCOC(=O)N1CCC(N2CCCCC2=[NH2+])CC1,"[-0.362339, 0.130427, -0.314746, 0.680569, -0.713125, -0.212822, -0.008417, -0.211674, 0.10449, -0.125964, -0.029961, -0.151132, -0.113861, -0.243613, 0.461333, -0.620513, -0.211674, -0.008417, 0.118078, 0.118078, 0.118078, 0.067834, 0.067834, 0.086732, 0.086732, 0.103546, 0.103546, 0.08578, 0.091276, 0.091276, 0.093771, 0.093771, 0.088402, 0.088402, 0.135298, 0.135298, 0.398577, 0.398577, 0.103546, 0.103546, 0.086732, 0.086732]"
CCc1c(O)nc(SCC(N)=O)n(-c2ccc(OC)cc2)c1=O,"[-0.332833, -0.07261, -0.273029, 0.468882, -0.489126, -0.495374, 0.32624, -0.020024, -0.29877, 0.674975, -0.661983, -0.731197, -0.195742, 0.130899, -0.132093, -0.220325, 0.272129, -0.239186, -0.13465, -0.200204, -0.138245, 0.522189, -0.645688, 0.109786, 0.106078, 0.108231, 0.084763, 0.086789, 0.446078, 0.161657, 0.182366, 0.321061, 0.394172, 0.140762, 0.139786, 0.105432, 0.106174, 0.115884, 0.137944, 0.138803]"
O=C([O-])N(C=Cc1ccccc1)Cc1ccccc1,"[-0.849144, 0.785927, -0.808197, -0.18406, 0.031581, -0.310185, 0.120819, -0.162763, -0.102189, -0.133224, -0.102189, -0.162763, -0.048243, 0.072467, -0.141149, -0.095035, -0.106143, -0.095035, -0.141149, 0.081742, 0.117664, 0.106465, 0.10497, 0.104239, 0.10497, 0.106465, 0.078992, 0.078992, 0.11184, 0.107452, 0.107588, 0.107452, 0.11184]"
Cn1cc(C[NH+](C)C(C[NH3+])c2ccc(Cl)s2)cn1,"[-0.261973, 0.241521, -0.130099, -0.050227, -0.071185, 0.004337, -0.257931, 0.040232, -0.031839, -0.431534, -0.061039, -0.121396, -0.179336, 0.05967, -0.054169, 0.05746, -0.041398, -0.433905, 0.13339, 0.13339, 0.13339, 0.176689, 0.137079, 0.137079, 0.320245, 0.150511, 0.150511, 0.150511, 0.150304, 0.139692, 0.139692, 0.400629, 0.400629, 0.400629, 0.156106, 0.15989, 0.152443]"
CNc1ncc(OC2CC2)cc1NS(C)(=O)=O,"[-0.162433, -0.418273, 0.273195, -0.420522, -0.08914, 0.221903, -0.280544, 0.165316, -0.268777, -0.268777, -0.271875, 0.158764, -0.535806, 1.34015, -0.576785, -0.658424, -0.658424, 0.089497, 0.089497, 0.089497, 0.322361, 0.102881, 0.075687, 0.126999, 0.126999, 0.126999, 0.126999, 0.147645, 0.350887, 0.224837, 0.224837, 0.224837]"
Cc1noc(C)c1COc1coc(C[NH3+])cc1=O,"[-0.385831, 0.259643, -0.392626, -0.096285, 0.278947, -0.407224, -0.181682, 0.066929, -0.198604, 0.046629, -0.036029, -0.118138, 0.279123, -0.046956, -0.415725, -0.389608, 0.429326, -0.609657, 0.141811, 0.144569, 0.145713, 0.149632, 0.139354, 0.148374, 0.094193, 0.092986, 0.167163, 0.147526, 0.152607, 0.395429, 0.408352, 0.395667, 0.194395]"
O1N(C(C)C)C2c3nc4c(n3CC2C1CC)cccc4,"[-0.274698, -0.152178, 0.177234, -0.390805, -0.380843, -0.012698, 0.289037, -0.610769, 0.158137, 0.097348, -0.079343, -0.034508, -0.076308, 0.178691, -0.152995, -0.316787, -0.183016, -0.10553, -0.117383, -0.165351, 0.057159, 0.110834, 0.124566, 0.116052, 0.112396, 0.119729, 0.103788, 0.11769, 0.099571, 0.099306, 0.101806, 0.047277, 0.08056, 0.086086, 0.10049, 0.10321, 0.100257, 0.129492, 0.110078, 0.10741, 0.125006]"
CC[NH+](Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.385782, 0.005645, -0.058669, 0.00365, 0.05488, -0.118787, -0.296627, 0.117439, -0.131848, -0.102597, -0.065834, -0.170224, 0.077226, 0.00365, 0.05488, -0.118787, -0.296627, 0.117439, -0.131848, -0.102597, -0.065834, -0.170224, 0.077226, 0.139982, 0.139982, 0.139982, 0.1118, 0.1118, 0.33226, 0.169815, 0.169815, 0.13909, 0.120561, 0.121986, 0.142958, 0.169815, 0.169815, 0.13909, 0.120561, 0.121986, 0.142958]"
COC(=O)c1c(C)nn(C)c1-c1snnc1C,"[-0.12682, -0.245864, 0.629663, -0.611197, -0.289653, 0.280722, -0.387679, -0.439684, 0.208569, -0.264403, 0.113963, -0.110667, 0.20533, -0.214484, -0.179052, 0.222203, -0.390864, 0.119254, 0.108656, 0.106868, 0.137602, 0.137175, 0.137538, 0.133644, 0.150063, 0.137879, 0.142225, 0.146435, 0.142576]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1csc(C)n1,"[-0.155766, -0.362697, 0.550567, -0.639042, -0.172094, -0.18488, 0.191094, -0.191279, -0.056345, -0.141758, -0.074134, -0.163741, 0.504019, -0.675226, -0.150663, -0.208853, 0.143833, 0.13574, -0.229514, 0.057756, 0.274753, -0.398709, -0.468453, 0.100144, 0.100144, 0.100144, 0.344005, 0.131579, 0.131579, 0.120278, 0.114991, 0.111023, 0.108752, 0.117382, 0.117382, 0.117382, 0.094848, 0.167291, 0.146155, 0.146155, 0.146155]"
Cn1c(=O)c2cn(S(=O)(=O)c3ccccc3F)nc2n(C)c1=O,"[-0.206969, -0.17737, 0.547725, -0.615044, -0.25232, 0.027927, -0.029295, 1.152366, -0.545498, -0.545498, -0.25371, -0.036802, -0.111264, 0.003644, -0.222422, 0.333069, -0.142242, -0.367399, 0.276804, -0.121484, -0.199326, 0.598479, -0.641194, 0.126094, 0.126094, 0.126094, 0.181016, 0.148278, 0.135097, 0.129278, 0.175548, 0.126775, 0.126775, 0.126775]"
S1C(=C2[C@@H]3N(C(=O)O[C@H]3C)CCC2)SCCC1,"[-0.08131, -0.070927, -0.019956, 0.034127, -0.264503, 0.695169, -0.682808, -0.347095, 0.223201, -0.407874, -0.005037, -0.14645, -0.139355, -0.08131, -0.143875, -0.106719, -0.143875, 0.071214, 0.071579, 0.127599, 0.127599, 0.127599, 0.091355, 0.091355, 0.090317, 0.090317, 0.083108, 0.083108, 0.114834, 0.114834, 0.087058, 0.087058, 0.114834, 0.114834]"
Cc1cccc(-n2nc(C#N)c3nc4ccccc4n3c2=O)c1,"[-0.37631, 0.1813, -0.167519, -0.064218, -0.192086, 0.161642, 0.011157, -0.138785, 0.064465, 0.299403, -0.420986, 0.276381, -0.472924, 0.168923, -0.154778, -0.08692, -0.084405, -0.158694, 0.125903, -0.175968, 0.577662, -0.486157, -0.249467, 0.122221, 0.122221, 0.122221, 0.116274, 0.112584, 0.122036, 0.13779, 0.118981, 0.121117, 0.132051, 0.134884]"
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]"
CCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,"[-0.319351, -0.135752, 0.189063, -0.390195, -0.193857, 0.465066, -0.580741, 0.216239, -0.613018, -0.231643, 0.05667, -0.366953, 0.405785, -0.434435, -0.434435, -0.373119, 0.532343, -0.49605, -0.101619, -0.096629, -0.128171, -0.079454, -0.190152, 0.154263, 0.103462, 0.103462, 0.103462, 0.081689, 0.081689, 0.05943, 0.121554, 0.121554, 0.121554, 0.416394, 0.148153, 0.075919, 0.075919, 0.129093, 0.129093, 0.129093, 0.129093, 0.129093, 0.129093, 0.145187, 0.145187, 0.117534, 0.10947, 0.112984, 0.126981]"
Cc1csc(-n2c(C)nnc2CC#N)c1C(=O)[O-],"[-0.354591, 0.156639, -0.254589, 0.070477, 0.070818, -0.118363, 0.38655, -0.422576, -0.408186, -0.380396, 0.310831, -0.27805, 0.409533, -0.532091, -0.183449, 0.704398, -0.789981, -0.802441, 0.121786, 0.121786, 0.121786, 0.177755, 0.157075, 0.157075, 0.157075, 0.200565, 0.200565]"
CC(=O)c1c(C(F)(F)F)cc(=O)n2c1N(C)CC2,"[-0.490691, 0.545604, -0.56329, -0.239164, -0.034256, 0.755652, -0.241853, -0.241853, -0.241853, -0.305383, 0.542515, -0.678623, -0.121151, 0.283196, -0.10191, -0.227994, -0.043995, -0.032971, 0.161943, 0.161943, 0.161943, 0.166694, 0.121258, 0.121258, 0.121258, 0.102149, 0.102149, 0.108713, 0.108713]"
Cc1nc2c3c(CC(C)C)csc3nc(NCc3ccco3)n2n1,"[-0.415233, 0.422311, -0.57989, 0.32197, -0.185229, 0.110238, -0.189521, 0.142063, -0.370315, -0.370315, -0.256924, 0.035295, 0.187133, -0.559562, 0.484023, -0.363961, -0.04232, 0.189157, -0.240593, -0.209073, 0.021565, -0.178069, 0.021246, -0.388557, 0.14784, 0.14784, 0.14784, 0.081954, 0.081954, 0.043189, 0.103754, 0.103754, 0.103754, 0.103754, 0.103754, 0.103754, 0.163509, 0.356103, 0.09317, 0.09317, 0.15929, 0.148884, 0.127296]"
Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1Cl,"[-0.231142, 0.079314, 0.154653, -0.582714, 0.43594, -0.672714, -0.315311, 1.192202, -0.630509, -0.630509, -0.585658, 0.184218, -0.167648, -0.08844, -0.090331, -0.151903, 0.062928, -0.111899, 0.129195, 0.129195, 0.129195, 0.161793, 0.376644, 0.376644, 0.347587, 0.132251, 0.114564, 0.118889, 0.133566]"
Nc1ccc2c(C[NH3+])cccc2c1S(=O)(=O)[O-],"[-0.650267, 0.335505, -0.196418, -0.113755, -0.009738, 0.018579, 0.002296, -0.430371, -0.167572, -0.079069, -0.160739, 0.093928, -0.341622, 1.31566, -0.793975, -0.793975, -0.754803, 0.359687, 0.359687, 0.144496, 0.131395, 0.112944, 0.112944, 0.390537, 0.390537, 0.390537, 0.116425, 0.113657, 0.103489]"
S1C(c2c(O)cccc2)=N[C@@H](C([O-])=O)C1(C)C,"[-0.187687, 0.255009, -0.109789, 0.326716, -0.530413, -0.251118, -0.05015, -0.142739, -0.086136, -0.471185, -0.032728, 0.706522, -0.806625, -0.832782, 0.230947, -0.391741, -0.391701, 0.462729, 0.1439, 0.112724, 0.110261, 0.106695, 0.091649, 0.119019, 0.125071, 0.123898, 0.128308, 0.118753, 0.122591]"
O=C(NC1=CCCCCN1)c1cccc2ccccc12,"[-0.660438, 0.569047, -0.434071, 0.314562, -0.286163, -0.088924, -0.116174, -0.158953, 0.030173, -0.476585, -0.095375, -0.116775, -0.090364, -0.143793, 0.06598, -0.143793, -0.097175, -0.090499, -0.145681, 0.045151, 0.347315, 0.11856, 0.075061, 0.075061, 0.065391, 0.065391, 0.072134, 0.072134, 0.061756, 0.061756, 0.303724, 0.123067, 0.11325, 0.116714, 0.116714, 0.110663, 0.112429, 0.108731]"
Fc1ccc(N(C(=O)c2c(=O)[nH]c3c(cc(OC)cc3)c2O)C)cc1,"[-0.170191, 0.29202, -0.221324, -0.138388, 0.148299, -0.119202, 0.544234, -0.653676, -0.370573, 0.561091, -0.71512, -0.393385, 0.21508, -0.100083, -0.242317, 0.252182, -0.245837, -0.131381, -0.189049, -0.163332, 0.343892, -0.457663, -0.230573, -0.138388, -0.221324, 0.150827, 0.13461, 0.3889, 0.155181, 0.10663, 0.10663, 0.10663, 0.142352, 0.146834, 0.453641, 0.122445, 0.122445, 0.122445, 0.13461, 0.150827]"
CS(=O)(=O)c1ccc2ccn(OCC=Cc3ccccc3)c2c1,"[-0.554232, 1.207211, -0.692146, -0.692146, -0.13255, -0.106581, -0.114595, 0.061102, -0.228485, -0.051093, 0.062892, -0.245051, 0.041118, -0.144666, -0.109234, 0.099686, -0.141498, -0.097014, -0.1088, -0.097014, -0.141498, 0.080836, -0.164181, 0.209429, 0.209429, 0.209429, 0.121315, 0.135518, 0.151575, 0.155487, 0.08813, 0.08813, 0.113108, 0.105398, 0.105176, 0.10774, 0.107361, 0.10774, 0.105176, 0.147798]"
COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccnc1,"[-0.131738, -0.229016, 0.60967, -0.561124, -0.103974, 0.129695, 0.017916, -0.129717, -0.076497, -0.084563, -0.134211, 0.058187, -0.184047, 1.197315, -0.567906, -0.567906, -0.535706, 0.230977, -0.148205, -0.119082, 0.06297, -0.405618, -0.004486, 0.123198, 0.123198, 0.123198, 0.139333, 0.121952, 0.116941, 0.126589, 0.356446, 0.105792, 0.131998, 0.090457, 0.117965]"
ClC1=C(N[C@H](C(=O)OCc2ccccc2)C)C(=O)C=C(OC)C1=O,"[-0.074971, -0.140317, 0.130101, -0.259467, 0.051148, 0.596283, -0.564725, -0.268361, 0.027074, 0.065477, -0.15403, -0.093739, -0.107569, -0.094351, -0.143126, -0.37899, 0.442896, -0.509475, -0.391532, 0.249534, -0.134809, -0.134121, 0.332838, -0.508224, 0.306383, 0.110793, 0.089363, 0.10005, 0.114986, 0.108729, 0.10876, 0.109295, 0.110296, 0.132204, 0.132275, 0.126769, 0.17146, 0.106244, 0.117162, 0.117687]"
CN1C(=O)C(=O)N(CC(=O)N=c2sc3ccccc3n2C)C1=O,"[-0.197049, -0.176189, 0.421244, -0.472976, 0.42067, -0.452128, -0.231694, -0.151852, 0.60359, -0.596156, -0.583663, 0.328127, 0.004285, -0.02712, -0.114809, -0.102933, -0.084713, -0.172633, 0.120256, -0.009929, -0.213038, 0.60253, -0.514543, 0.133036, 0.133036, 0.133036, 0.153923, 0.153923, 0.133209, 0.118406, 0.11742, 0.133315, 0.130473, 0.130473, 0.130473]"
Cc1c(Br)c(C#N)nn1Cc1ccccc1,"[-0.388365, 0.159494, -0.100499, -0.035152, 0.073494, 0.316135, -0.476987, -0.346194, 0.163715, -0.098309, 0.072441, -0.145184, -0.09152, -0.102112, -0.09152, -0.145184, 0.145614, 0.145614, 0.145614, 0.123882, 0.123882, 0.112303, 0.10887, 0.108794, 0.10887, 0.112303]"
O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cnns1,"[-0.548594, 0.599644, -0.394586, 0.338321, -0.326961, -0.265831, 0.152735, -0.03484, -0.09532, -0.098724, -0.056936, -0.159449, 0.125859, -0.119172, 0.040942, -0.158925, 0.026937, -0.13161, -0.188173, 0.25182, 0.348018, 0.129839, 0.121504, 0.12254, 0.146364, 0.174597]"
CC(C)[NH+]1CCC(CC(=O)[O-])C1c1cncs1,"[-0.391936, 0.189878, -0.389703, -0.035816, -0.044438, -0.17879, 0.025971, -0.321616, 0.757826, -0.857936, -0.823667, 0.041097, -0.049246, 0.001335, -0.386059, 0.021842, 0.088543, 0.132509, 0.133116, 0.10945, 0.079039, 0.130771, 0.119477, 0.128726, 0.335396, 0.119152, 0.118598, 0.097834, 0.100217, 0.078779, 0.121064, 0.097909, 0.138796, 0.141374, 0.17051]"
[NH+]12CC(N3c4c(cccc4)CCc4c3cccc4)C(CC1)CC2,"[-0.001769, -0.091522, 0.071065, -0.235842, 0.124534, 0.029071, -0.148929, -0.126432, -0.093324, -0.196047, -0.142579, -0.161417, 0.038762, 0.125725, -0.175867, -0.100304, -0.113385, -0.150674, -0.022278, -0.178806, -0.021079, -0.173989, -0.021645, 0.353429, 0.12469, 0.112139, 0.053156, 0.109749, 0.10626, 0.107159, 0.123852, 0.085253, 0.088931, 0.091373, 0.080733, 0.121907, 0.107896, 0.105242, 0.110358, 0.076218, 0.094222, 0.101465, 0.110744, 0.105433, 0.086673, 0.098179, 0.11075, 0.100921]"
Cc1nn(C)c(Cl)c1CSc1ccccc1F,"[-0.37444, 0.220718, -0.480073, 0.187054, -0.253122, 0.084406, -0.049927, -0.120492, -0.13899, -0.137476, -0.064173, -0.102586, -0.117073, -0.064434, -0.226337, 0.259236, -0.15115, 0.131457, 0.131457, 0.131457, 0.132834, 0.132834, 0.132834, 0.118461, 0.118461, 0.116276, 0.116338, 0.117205, 0.149243]"
Cc1occc1NC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,"[-0.391699, 0.172412, -0.188642, 0.011347, -0.304544, 0.090473, -0.4357, 0.702539, -0.673433, -0.465256, 0.266138, -0.166655, -0.064455, -0.113268, -0.090679, 1.116747, -0.639764, -0.639764, -0.320568, -0.01987, -0.14403, -0.14403, -0.01987, -0.193952, 0.13512, 0.13512, 0.13512, 0.128561, 0.157423, 0.370221, 0.368013, 0.131401, 0.126812, 0.126683, 0.091293, 0.091293, 0.081007, 0.081007, 0.081007, 0.081007, 0.091293, 0.091293, 0.152853]"
COC(=O)Nc1ccc(C(C)C)c2c1OC(C)(C)C2,"[-0.12663, -0.263984, 0.751346, -0.722844, -0.450609, 0.116639, -0.186514, -0.197976, 0.038941, 0.098042, -0.360938, -0.360938, -0.046446, 0.125838, -0.304455, 0.401951, -0.43099, -0.43099, -0.247124, 0.112372, 0.112372, 0.112372, 0.365818, 0.124544, 0.107094, 0.052995, 0.105205, 0.105205, 0.105205, 0.105205, 0.105205, 0.105205, 0.127155, 0.127155, 0.127155, 0.127155, 0.127155, 0.127155, 0.10798, 0.10798]"
S1C(c2ncccc2)(CC2[NH+](C)CCCC2)SCCC1,"[-0.180489, 0.088477, 0.198516, -0.38534, 0.093654, -0.150564, -0.028757, -0.187348, -0.230145, 0.121777, -0.007128, -0.239512, -0.031856, -0.155407, -0.120198, -0.189804, -0.164758, -0.122667, -0.104683, -0.119502, 0.092615, 0.125447, 0.124619, 0.12677, 0.114594, 0.132835, 0.070611, 0.340037, 0.140374, 0.147233, 0.140788, 0.109738, 0.113903, 0.085019, 0.101748, 0.079678, 0.079158, 0.081031, 0.099677, 0.097703, 0.122826, 0.084656, 0.09912, 0.112865, 0.092692]"
CCCC(O)(CCC)C1CCN2Cc3ccccc3[NH+]=C12,"[-0.323928, -0.065903, -0.24068, 0.333632, -0.625434, -0.24068, -0.065903, -0.323928, -0.151108, -0.160758, -0.029144, -0.045657, -0.047167, -0.00519, -0.132551, -0.102946, -0.086708, -0.184301, 0.177865, -0.343641, 0.390728, 0.10046, 0.10046, 0.10046, 0.069967, 0.069967, 0.091348, 0.091348, 0.422792, 0.091348, 0.091348, 0.069967, 0.069967, 0.10046, 0.10046, 0.10046, 0.131435, 0.104525, 0.104525, 0.100191, 0.100191, 0.106665, 0.106665, 0.12899, 0.112013, 0.11701, 0.150246, 0.340135]"
CCOC(=O)C1=C(c2ccccc2)NC(C)[NH2+]C1C,"[-0.359752, 0.127752, -0.283449, 0.606787, -0.665987, -0.34142, 0.232826, 0.030453, -0.126604, -0.089109, -0.097602, -0.089109, -0.126604, -0.384829, 0.329221, -0.431354, -0.293471, 0.213764, -0.407437, 0.113312, 0.113312, 0.113312, 0.063907, 0.063907, 0.113547, 0.108095, 0.105616, 0.108095, 0.113547, 0.362152, 0.105431, 0.139906, 0.139906, 0.139906, 0.385798, 0.385798, 0.088655, 0.130575, 0.130575, 0.130575]"
N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1,"[-0.562481, 0.323801, -0.058129, -0.466919, 0.324261, 0.090884, -0.190776, -0.197332, 0.050087, -0.15104, -0.214836, 0.29734, -0.084945, -0.015868, -0.1875, 0.058936, -0.157077, -0.102227, -0.105171, -0.14548, 0.030472, -0.051887, 0.173237, 0.157781, 0.141861, 0.092693, 0.092693, 0.106189, 0.106189, 0.113432, 0.108152, 0.106844, 0.113128, 0.101843, 0.101843]"
CC(C[NH3+])N1Cc2cccc(Br)c2C1=O,"[-0.408841, 0.155905, -0.012618, -0.436082, -0.177654, -0.084467, 0.098676, -0.14763, -0.044708, -0.154665, 0.1184, -0.120962, -0.147934, 0.501383, -0.62907, 0.140834, 0.126126, 0.127304, 0.067072, 0.097238, 0.109, 0.393153, 0.402268, 0.399831, 0.116903, 0.120802, 0.13327, 0.119931, 0.136536]"
CCC(C)c1ccc2ncc(Br)n2n1,"[-0.323447, -0.10098, 0.009493, -0.352561, 0.219437, -0.16217, -0.115729, 0.266575, -0.5232, -0.023286, 0.035355, -0.056926, 0.139947, -0.337643, 0.102669, 0.102669, 0.102669, 0.072402, 0.072402, 0.069316, 0.112048, 0.112048, 0.112048, 0.145136, 0.166348, 0.155379]"
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]"
O=C1N=C(N2CCOCC2)CN1Cc1ccccc1,"[-0.71208, 0.661779, -0.710993, 0.403857, -0.055523, -0.084024, 0.053549, -0.353136, 0.047328, -0.063878, -0.153461, -0.202116, -0.051143, 0.075013, -0.155555, -0.094005, -0.107476, -0.095027, -0.14095, 0.102272, 0.129559, 0.065622, 0.086795, 0.091668, 0.06486, 0.104969, 0.099448, 0.135107, 0.142693, 0.095068, 0.079724, 0.110424, 0.105352, 0.107016, 0.107406, 0.109858]"
CCC(C#N)C(=O)N(C)C(C)c1ccccc1Cl,"[-0.324084, -0.089069, -0.148543, 0.380375, -0.541125, 0.496098, -0.627072, -0.150833, -0.234919, 0.149541, -0.370351, -0.019484, -0.128939, -0.098504, -0.078483, -0.160166, 0.106032, -0.103682, 0.105502, 0.111747, 0.115328, 0.088415, 0.083033, 0.16237, 0.109629, 0.127137, 0.134003, 0.077128, 0.122334, 0.116382, 0.112055, 0.119273, 0.112744, 0.114987, 0.13114]"
COc1c(C)cc(C(C)C(=O)N2CC[NH2+]CC2)c(C)c1C,"[-0.127767, -0.281611, 0.114866, 0.056993, -0.355102, -0.219688, 0.010431, -0.075097, -0.337021, 0.501747, -0.619177, -0.185354, -0.06797, -0.033252, -0.185001, -0.033252, -0.06797, 0.056681, -0.367475, 0.003844, -0.355479, 0.09989, 0.09989, 0.09989, 0.117176, 0.117176, 0.117176, 0.114223, 0.092831, 0.115746, 0.115746, 0.115746, 0.112024, 0.112024, 0.118721, 0.118721, 0.371069, 0.371069, 0.118721, 0.118721, 0.112024, 0.112024, 0.113913, 0.113913, 0.113913, 0.118102, 0.118102, 0.118102]"
Clc1c(Cl)c2c(cc1OCC([O-])=O)CC(CC)(C)C2=O,"[-0.078682, -0.034316, 0.11963, -0.078361, -0.183028, 0.165356, -0.286411, 0.260943, -0.210614, -0.088958, 0.720831, -0.818914, -0.818639, -0.231253, 0.081148, -0.117439, -0.321404, -0.369185, 0.435626, -0.565687, 0.162669, 0.106193, 0.106566, 0.116685, 0.115598, 0.071022, 0.077237, 0.106434, 0.101515, 0.103157, 0.119102, 0.115658, 0.11752]"
CC(c1nccn1C1CC1)S(=O)(=O)N1CCCC1,"[-0.32848, -0.163547, 0.251292, -0.516361, -0.038629, -0.112658, -0.010111, 0.073709, -0.250051, -0.242222, 1.149755, -0.63572, -0.64755, -0.307344, -0.006611, -0.143029, -0.139156, -0.008944, 0.128786, 0.117172, 0.145163, 0.159395, 0.125457, 0.146567, 0.098946, 0.119646, 0.12673, 0.132185, 0.128652, 0.077927, 0.075075, 0.08603, 0.080126, 0.079467, 0.084378, 0.089128, 0.074826]"
O=S(=O)([O-])c1cc(O)c2c(S(=O)(=O)[O-])cccc2c1,"[-0.7763, 1.30757, -0.7763, -0.789531, -0.07437, -0.23567, 0.309631, -0.569773, -0.044981, -0.142419, 1.2805, -0.740644, -0.740644, -0.705525, -0.076158, -0.085086, -0.107034, 0.096707, -0.173845, 0.140631, 0.382681, 0.132183, 0.128145, 0.132426, 0.127803]"
CC[NH+](CC(=O)Nc1nccs1)CC(C)C#N,"[-0.367606, -0.004898, 0.019355, -0.211159, 0.580581, -0.545786, -0.398729, 0.331633, -0.488344, 0.054795, -0.245361, 0.054724, -0.092603, 0.012928, -0.366106, 0.3591, -0.528853, 0.127437, 0.127437, 0.127437, 0.126464, 0.126464, 0.292373, 0.189866, 0.189866, 0.392344, 0.122441, 0.181966, 0.146191, 0.146191, 0.139136, 0.133573, 0.133573, 0.133573]"
Cn1nc2cccc(-n3ccnc3-c3cc4n(n3)CCC[NH2+]C4)c2n1,"[-0.287793, 0.374412, -0.392621, 0.138822, -0.144939, -0.073039, -0.153898, 0.114375, -0.033585, -0.096001, -0.023696, -0.537678, 0.247658, 0.100833, -0.300596, 0.104864, 0.147641, -0.418675, -0.052647, -0.180947, 0.003092, -0.189984, -0.079791, 0.05355, -0.360242, 0.155785, 0.155785, 0.155785, 0.13926, 0.125381, 0.151296, 0.159921, 0.131669, 0.179313, 0.103216, 0.103216, 0.123356, 0.123356, 0.100113, 0.100113, 0.357929, 0.357929, 0.158729, 0.158729]"
CCNc1ncc(-c2cn(C(CC)c3ccncc3)nn2)cn1,"[-0.355375, 0.088131, -0.393895, 0.544598, -0.523174, 0.143793, -0.09888, 0.128691, -0.158625, 0.147882, 0.042423, -0.12638, -0.315647, 0.102371, -0.182682, 0.119062, -0.43707, 0.119062, -0.182682, -0.185852, -0.351311, 0.143793, -0.523174, 0.115825, 0.115825, 0.115825, 0.055626, 0.055626, 0.344718, 0.104608, 0.189809, 0.113192, 0.085207, 0.085207, 0.106954, 0.106954, 0.106954, 0.130484, 0.093519, 0.093519, 0.130484, 0.104608]"
CC1(C)CN(c2nc(C(N)=O)cs2)CC1(C)O,"[-0.381035, 0.130305, -0.381035, -0.078286, -0.108809, 0.284597, -0.539878, 0.092152, 0.630233, -0.677501, -0.72299, -0.284753, 0.024788, -0.098389, 0.338858, -0.433695, -0.640102, 0.116064, 0.116064, 0.116064, 0.116064, 0.116064, 0.116064, 0.083572, 0.083572, 0.397749, 0.397749, 0.188618, 0.092173, 0.092173, 0.128474, 0.128474, 0.128474, 0.428125]"
Nc1ccccc1N(CCO)S(=O)(=O)C(F)F,"[-0.690726, 0.239483, -0.220543, -0.07799, -0.141659, -0.151677, 0.03678, -0.28353, -0.049365, 0.10745, -0.633711, 1.020176, -0.570442, -0.570442, 0.242081, -0.169458, -0.169458, 0.346926, 0.346926, 0.129871, 0.110842, 0.107338, 0.125849, 0.10059, 0.10059, 0.058571, 0.058571, 0.443682, 0.153274]"
S[C@@H](C(=O)N[C@H](C([O-])=O)Cc1c2c([nH]c1)cccc2)CC(C)C,"[-0.296446, -0.074603, 0.566405, -0.658567, -0.418631, 0.043457, 0.6864, -0.830406, -0.811376, -0.17352, -0.057925, -0.053287, 0.164924, -0.288344, -0.067801, -0.200806, -0.121883, -0.150619, -0.136931, -0.187587, 0.12383, -0.361934, -0.359905, 0.185181, 0.122726, 0.346057, 0.067573, 0.097711, 0.093637, 0.359731, 0.127577, 0.12421, 0.102794, 0.104519, 0.104031, 0.074348, 0.090483, 0.039847, 0.106498, 0.106333, 0.102716, 0.101634, 0.103522, 0.104428]"
P([O-])([O-])(=O)C(c1ccc(OC)cc1)CCC(=O)N(O)C,"[1.32475, -1.032754, -1.032754, -1.010659, -0.263357, 0.103214, -0.127265, -0.248278, 0.241413, -0.239496, -0.129094, -0.248278, -0.127265, -0.092994, -0.270272, 0.49641, -0.553965, -0.010844, -0.462271, -0.246041, 0.074057, 0.105596, 0.119933, 0.099592, 0.099592, 0.099592, 0.119933, 0.105596, 0.070453, 0.070453, 0.111849, 0.111849, 0.382278, 0.119674, 0.119674, 0.119674]"
Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)n1,"[-0.393315, 0.317671, -0.349482, 0.240882, -0.406363, -0.012388, 0.511401, -0.515791, -0.001937, -0.170462, -0.136028, -0.016257, -0.317686, 1.114289, -0.606267, -0.606267, -0.115608, -0.081504, -0.082834, -0.062426, -0.082834, -0.081504, -0.46453, 0.138698, 0.138698, 0.138698, 0.178028, 0.148026, 0.148026, 0.148026, 0.076363, 0.104643, 0.104643, 0.089581, 0.089581, 0.090654, 0.090654, 0.12903, 0.127387, 0.122082, 0.127387, 0.12903]"
Cc1ncsc1CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,"[-0.385203, 0.229497, -0.447705, 0.024474, 0.042991, -0.056616, -0.116036, -0.328666, 1.137818, -0.639693, -0.666862, -0.106528, -0.070289, -0.12804, 0.111523, -0.087531, 0.098457, -0.087537, -0.127272, 0.132366, 0.132366, 0.132366, 0.16353, 0.109446, 0.109446, 0.174803, 0.174803, 0.147393, 0.166914, 0.159787]"
COc1ccc2c(-c3ccccc3)c(C(=O)N(C)CCC#N)oc2c1,"[-0.131674, -0.240749, 0.282955, -0.253884, -0.076217, -0.074993, -0.048092, 0.084536, -0.136883, -0.10035, -0.100326, -0.10035, -0.136883, 0.031239, 0.466117, -0.621899, -0.106583, -0.227574, -0.015201, -0.216006, 0.402967, -0.563417, -0.188336, 0.23646, -0.332242, 0.108129, 0.108129, 0.108129, 0.133203, 0.11762, 0.109333, 0.110842, 0.107536, 0.110842, 0.109333, 0.118618, 0.118618, 0.118618, 0.097697, 0.097697, 0.162442, 0.162442, 0.168156]"
COc1c(Br)cc(C#N)c(OC)c1OC,"[-0.130205, -0.178329, 0.162492, -0.015019, -0.105024, -0.125845, -0.092157, 0.353286, -0.54971, 0.171429, -0.179066, -0.133415, 0.025305, -0.217775, -0.148079, 0.111379, 0.111379, 0.111379, 0.161238, 0.11041, 0.11041, 0.11041, 0.111836, 0.111836, 0.111836]"
O=C(N1CCOCC1)C1=C[C@H](C)C[C@H](OCc2ccc(CO)cc2)O1,"[-0.676877, 0.476778, -0.135913, -0.067891, 0.046354, -0.35256, 0.046354, -0.067891, 0.112737, -0.263515, 0.125239, -0.362009, -0.265799, 0.366249, -0.316862, 0.025202, 0.056539, -0.139344, -0.147422, 0.051092, 0.094943, -0.631165, -0.147422, -0.139344, -0.323076, 0.095151, 0.095151, 0.077064, 0.077064, 0.077064, 0.077064, 0.095151, 0.095151, 0.145053, 0.058582, 0.110243, 0.110243, 0.110243, 0.108003, 0.108003, 0.044149, 0.072272, 0.072272, 0.112449, 0.109226, 0.06465, 0.06465, 0.435021, 0.109226, 0.112449]"
OCN(CO)c1ccc2c(c1)Cc1cc(F)ccc1-2,"[-0.654806, 0.217798, -0.233572, 0.217798, -0.654806, 0.183603, -0.212433, -0.122928, -0.022729, 0.091736, -0.260903, -0.215101, 0.103421, -0.291662, 0.292215, -0.175581, -0.252209, -0.107805, -0.016796, 0.437366, 0.059105, 0.059105, 0.059105, 0.059105, 0.437366, 0.112167, 0.116428, 0.12247, 0.119331, 0.119331, 0.151088, 0.144968, 0.117823]"
COc1ccc(-c2nnc(SCCCF)o2)cc1,"[-0.137102, -0.22665, 0.282558, -0.225639, -0.06914, -0.05714, 0.363042, -0.366753, -0.373588, 0.314359, -0.023, -0.128633, -0.172186, 0.119219, -0.221598, -0.205689, -0.06914, -0.225639, 0.111332, 0.111332, 0.111332, 0.142955, 0.120352, 0.115485, 0.115485, 0.099981, 0.099981, 0.065588, 0.065588, 0.120352, 0.142955]"
c1csc(C[NH+]2CC3COCC3(Cc3nnc(C4CC4)o3)C2)c1,"[-0.118244, -0.185493, 0.057717, -0.014911, -0.079161, 0.011775, -0.068129, -0.070277, 0.042443, -0.342127, -0.001864, 0.109061, -0.304141, 0.4144, -0.345692, -0.416823, 0.401238, -0.113169, -0.20723, -0.202959, -0.22583, -0.100218, -0.165427, 0.13313, 0.164019, 0.145178, 0.145178, 0.332647, 0.12153, 0.12153, 0.10483, 0.074358, 0.074358, 0.078826, 0.078826, 0.153961, 0.153961, 0.134093, 0.127575, 0.127575, 0.127575, 0.127575, 0.126812, 0.126812, 0.144711]"
CC(C)N(C)S(=O)(=O)NC1(C#N)CC[NH+](C)CC1,"[-0.39346, 0.22729, -0.39346, -0.293459, -0.210188, 1.268933, -0.630643, -0.630643, -0.614224, 0.277669, 0.277302, -0.483088, -0.236851, -0.039227, 0.038659, -0.250219, -0.039227, -0.236851, 0.120744, 0.120744, 0.120744, 0.057984, 0.120744, 0.120744, 0.120744, 0.120826, 0.120826, 0.120826, 0.36881, 0.14106, 0.14106, 0.126876, 0.126876, 0.339374, 0.145613, 0.145613, 0.145613, 0.126876, 0.126876, 0.14106, 0.14106]"
CC[NH+](CC)Cc1cc(=O)c(O)cn1C(C)C(=O)[O-],"[-0.35913, 0.010829, -0.015313, 0.011292, -0.357892, -0.13019, 0.184522, -0.354383, 0.365757, -0.714854, 0.158395, -0.527945, -0.133217, -0.013973, 0.028097, -0.37247, 0.669869, -0.768306, -0.791069, 0.128508, 0.105147, 0.131011, 0.111069, 0.117378, 0.310478, 0.113373, 0.120394, 0.124132, 0.129859, 0.119501, 0.138225, 0.144169, 0.172814, 0.470184, 0.177188, 0.117341, 0.132055, 0.123339, 0.123819]"
Fc1cnc(-c2nc(C3CC3)nn2-c2ccc3c(c2)OCO3)c(F)c1,"[-0.13978, 0.297938, -0.042693, -0.322122, 0.017038, 0.239673, -0.5438, 0.356917, -0.08812, -0.209147, -0.211922, -0.430952, 0.098913, 0.128877, -0.172887, -0.177435, 0.162209, 0.178809, -0.268741, -0.26455, 0.219504, -0.267176, 0.26528, -0.12379, -0.295921, 0.14718, 0.11411, 0.117984, 0.117984, 0.117984, 0.117984, 0.130505, 0.151782, 0.166376, 0.095111, 0.095111, 0.221767]"
O=c1cccc(Br)n1CC1CCC[NH2+]C1,"[-0.674535, 0.519835, -0.285136, 0.03039, -0.249393, 0.202769, -0.061366, -0.104064, -0.058404, -0.012464, -0.163104, -0.141772, -0.006405, -0.184403, -0.037637, 0.151782, 0.134335, 0.155204, 0.103452, 0.103452, 0.070551, 0.081132, 0.081132, 0.088936, 0.088936, 0.100862, 0.100862, 0.37102, 0.37102, 0.111505, 0.111505]"
[NH3+]Cc1sc2c(F)c(F)c(F)cc2c1C(F)(F)F,"[-0.43746, -0.002655, 0.020337, 0.107516, -0.114908, 0.170179, -0.107924, 0.068987, -0.099733, 0.21359, -0.12562, -0.264558, 0.102157, -0.237932, 0.787878, -0.247915, -0.247915, -0.247915, 0.401299, 0.401299, 0.401299, 0.14219, 0.14219, 0.175612]"
CC1=C2C(=NC(C)(C)c3c(C(=O)[O-])ncn32)NN=C1,"[-0.374031, 0.100088, 0.017249, 0.312374, -0.620877, 0.333561, -0.403197, -0.403197, 0.025492, -0.01535, 0.695632, -0.828703, -0.782534, -0.513911, 0.114562, 0.015094, -0.152794, -0.238875, -0.036209, 0.14066, 0.14066, 0.14066, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.119498, 0.135945, 0.360191, 0.120521]"
CCC(=O)c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O,"[-0.311782, -0.208344, 0.54699, -0.58987, -0.448485, 0.562549, -0.487519, -0.482548, 0.69368, -0.656449, -0.297687, 0.154228, -0.181979, -0.110705, -0.12277, -0.12277, -0.110705, -0.181979, 0.547259, -0.564219, 0.103812, 0.103812, 0.103812, 0.112606, 0.112606, 0.493198, 0.425315, 0.060853, 0.083526, 0.083526, 0.068016, 0.068016, 0.062732, 0.062732, 0.062732, 0.062732, 0.068016, 0.068016, 0.083526, 0.083526]"
O=C1CN2C(=N1)N(CCOc1ccccc1Cl)c1ccccc12,"[-0.646505, 0.609068, -0.165081, -0.121271, 0.428815, -0.690156, -0.090304, -0.053726, 0.042522, -0.28199, 0.188908, -0.198418, -0.078647, -0.102561, -0.144063, 0.041014, -0.106064, 0.071072, -0.159591, -0.106915, -0.095854, -0.16913, 0.11414, 0.159741, 0.144689, 0.122507, 0.111498, 0.075206, 0.104751, 0.140357, 0.114589, 0.115538, 0.129975, 0.134961, 0.112462, 0.110714, 0.137746]"
S1C(N)=NC(=O)[C@]12CO[C@H](c1ccncc1)OC2,"[-0.102716, 0.483553, -0.579599, -0.66195, 0.581075, -0.627505, -0.040218, 0.02114, -0.335043, 0.303214, 0.0614, -0.168535, 0.112778, -0.428276, 0.112778, -0.168535, -0.335043, 0.02114, 0.417351, 0.417351, 0.098065, 0.098065, 0.059551, 0.134356, 0.097559, 0.097559, 0.134356, 0.098065, 0.098065]"
O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC1,"[-0.618329, 1.12078, -0.618329, -0.087797, -0.076702, -0.100833, 0.762819, -0.24959, -0.24959, -0.24959, -0.041098, -0.069716, -0.094518, 0.763425, -0.244798, -0.244798, -0.244798, -0.298568, -0.002642, -0.134442, -0.134442, -0.002642, 0.155224, 0.156881, 0.160308, 0.074108, 0.074108, 0.08684, 0.08684, 0.08684, 0.08684, 0.074108, 0.074108]"
CC(=O)c1cc(CC(=O)NC(Cn2ccnc2)C(C)(C)C)cs1,"[-0.4751, 0.557954, -0.595783, -0.148699, -0.14888, 0.129908, -0.313121, 0.615916, -0.711584, -0.436167, 0.095653, -0.101394, 0.036068, -0.125336, -0.044861, -0.548515, 0.10104, 0.213435, -0.388075, -0.388075, -0.388075, -0.213345, 0.113887, 0.156169, 0.156169, 0.156169, 0.144024, 0.144754, 0.144754, 0.344672, 0.076511, 0.112462, 0.112462, 0.159231, 0.124376, 0.143165, 0.112085, 0.112085, 0.112085, 0.112085, 0.112085, 0.112085, 0.112085, 0.112085, 0.112085, 0.179472]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)c1n[nH]cc1-3,"[-0.66077, 0.631932, -0.227546, 0.224699, -0.149682, 0.273942, -0.23122, -0.087652, -0.059984, 0.00932, -0.318635, -0.265561, 0.362328, -0.424636, -0.426308, 0.064554, -0.380931, -0.078269, -0.050287, -0.067859, 0.141497, 0.12552, 0.142463, 0.165667, 0.131791, 0.129069, 0.132012, 0.13206, 0.130477, 0.132603, 0.364346, 0.135059]"
O(c1c(OC)cc2c(c1)C(CC1(C)OCCO1)=NCC2)C,"[-0.249437, 0.136346, 0.170886, -0.182261, -0.135751, -0.286128, 0.111207, -0.061894, -0.217203, 0.296466, -0.349859, 0.527023, -0.473752, -0.386746, 0.051059, 0.046203, -0.397201, -0.498008, 0.025971, -0.186389, -0.126799, 0.115834, 0.107171, 0.105527, 0.135194, 0.129232, 0.128139, 0.12029, 0.139321, 0.140549, 0.14003, 0.071135, 0.071607, 0.082872, 0.068453, 0.069898, 0.075152, 0.091228, 0.10202, 0.099341, 0.102902, 0.090371]"
Cc1ccccc1CCc1nnc(Br)o1,"[-0.370606, 0.102977, -0.168377, -0.108606, -0.109861, -0.162093, 0.046244, -0.138735, -0.237539, 0.435188, -0.347029, -0.341294, 0.344636, 0.023845, -0.210219, 0.121198, 0.117065, 0.117206, 0.108847, 0.102782, 0.101768, 0.108986, 0.093456, 0.092658, 0.136515, 0.140988]"
CCC1(CC)Cc2ccccc2C2=NC(=C[NH+](C)C)NC(=O)[C@H]12,"[-0.324374, -0.134136, 0.143694, -0.134136, -0.324374, -0.230808, 0.106257, -0.156119, -0.066296, -0.111868, -0.096517, -0.045555, 0.299165, -0.467044, 0.327007, -0.219416, 0.110919, -0.24215, -0.24215, -0.46245, 0.614028, -0.591899, -0.261667, 0.101236, 0.101236, 0.101236, 0.075457, 0.075457, 0.075457, 0.075457, 0.101236, 0.101236, 0.101236, 0.103257, 0.103257, 0.120841, 0.110312, 0.115078, 0.10568, 0.164762, 0.328833, 0.149277, 0.149277, 0.149277, 0.149277, 0.149277, 0.149277, 0.380923, 0.172038]"
Cc1cccc(-c2nc3sc(CC(=O)[O-])c(C)n3n2)c1,"[-0.373309, 0.166682, -0.162293, -0.085163, -0.134435, 0.018096, 0.309681, -0.536662, 0.212395, 0.049833, -0.038715, -0.293821, 0.745494, -0.807149, -0.843586, 0.148393, -0.3784, 0.103612, -0.405821, -0.180368, 0.120093, 0.120093, 0.120093, 0.113208, 0.109169, 0.104773, 0.135104, 0.135104, 0.141211, 0.141211, 0.141211, 0.104269]"
CC(C)(C)NC(=O)C1(O)CCN(C(=O)OC(C)(C)C)CC1,"[-0.413464, 0.408028, -0.413464, -0.413464, -0.434275, 0.49672, -0.654398, 0.24175, -0.612502, -0.233623, -0.004569, -0.222914, 0.692444, -0.686961, -0.357993, 0.456385, -0.431454, -0.431454, -0.431454, -0.004569, -0.233623, 0.117801, 0.117801, 0.117801, 0.117801, 0.117801, 0.117801, 0.117801, 0.117801, 0.117801, 0.314854, 0.43752, 0.107126, 0.107126, 0.07957, 0.07957, 0.125054, 0.125054, 0.125054, 0.125054, 0.125054, 0.125054, 0.125054, 0.125054, 0.125054, 0.07957, 0.07957, 0.107126, 0.107126]"
CN1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC1=O,"[-0.211433, -0.098707, 0.052996, -0.118324, 0.319004, -0.173877, -0.097147, 0.234215, -0.355241, -0.266367, -0.01657, 0.751752, -0.240126, -0.240126, -0.240126, 0.166438, -0.360275, -0.163674, 0.527304, -0.667757, 0.121563, 0.121563, 0.121563, 0.10769, 0.10769, 0.167131, 0.181592, 0.134625, 0.134625]"
Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)CC2C)c1,"[-0.375672, 0.174232, -0.185132, -0.081847, -0.196975, 0.188236, -0.285035, -0.053285, -0.063801, -0.071514, 0.315485, -0.389472, 0.410263, -0.410909, -0.563003, 0.442106, -0.448071, -0.095192, -0.119866, -0.008358, -0.097755, 0.144909, -0.379584, -0.254722, 0.118976, 0.118976, 0.118976, 0.110757, 0.105667, 0.118333, 0.084848, 0.084848, 0.095564, 0.095564, 0.181056, 0.14233, 0.14233, 0.14233, 0.113057, 0.113057, 0.044084, 0.118767, 0.118767, 0.118767, 0.117912]"
CC(O)(Cc1ccccc1)C(=O)NCC(O)c1ccc(Cl)cc1,"[-0.410535, 0.29261, -0.611284, -0.274738, 0.11543, -0.160468, -0.096824, -0.113057, -0.096824, -0.160468, 0.489956, -0.671505, -0.376916, -0.0297, 0.19273, -0.6165, 0.018279, -0.114182, -0.161305, 0.150087, -0.157227, -0.161305, -0.114182, 0.128372, 0.128372, 0.128372, 0.418689, 0.110907, 0.110907, 0.118155, 0.106525, 0.103671, 0.106525, 0.118155, 0.323466, 0.089041, 0.089041, 0.050433, 0.434357, 0.116146, 0.135324, 0.135324, 0.116146]"
FC1(F)C(=O)N(Cc2ccccc2)[C@H]1c1c(OC)c(OC)ccc1,"[-0.193418, 0.394522, -0.193418, 0.3779, -0.552721, -0.121485, -0.049285, 0.072704, -0.156449, -0.088466, -0.108524, -0.088466, -0.156449, -0.049314, -0.036208, 0.093484, -0.20751, -0.132669, 0.153228, -0.191726, -0.130236, -0.225742, -0.085459, -0.162804, 0.110746, 0.110746, 0.108866, 0.108243, 0.106222, 0.108243, 0.108866, 0.126953, 0.098502, 0.098502, 0.098502, 0.105133, 0.105133, 0.105133, 0.130082, 0.111332, 0.097311]"
COc1cc2c(cc1OCc1ccccc1)CCN=C2,"[-0.131594, -0.222321, 0.147099, -0.255457, -0.016077, 0.102017, -0.287686, 0.180904, -0.23439, 0.028864, 0.065602, -0.152847, -0.094595, -0.112144, -0.094595, -0.152847, -0.183866, 0.036394, -0.47925, 0.116349, 0.107679, 0.107679, 0.107679, 0.135267, 0.134723, 0.088814, 0.088814, 0.111326, 0.107433, 0.106438, 0.107433, 0.111326, 0.094637, 0.094637, 0.07406, 0.07406, 0.088437]"
CCC(c1ccco1)n1nc(C)c(Br)c1N,"[-0.322336, -0.113183, 0.042269, 0.159554, -0.245537, -0.19965, 0.005548, -0.160299, 0.027682, -0.48916, 0.223927, -0.37798, -0.225138, -0.076835, 0.296513, -0.680903, 0.106211, 0.106211, 0.106211, 0.078978, 0.078978, 0.112866, 0.150009, 0.148061, 0.127512, 0.130494, 0.130494, 0.130494, 0.364503, 0.364503]"
COC(=O)c1c(N)nc2ccccc2c1C(=O)c1c(C)[nH][nH]c1=O,"[-0.130839, -0.22948, 0.610601, -0.574873, -0.249382, 0.475377, -0.654259, -0.578384, 0.253106, -0.192541, -0.052777, -0.112575, -0.111291, -0.043106, 0.015087, 0.463917, -0.586113, -0.380277, 0.317817, -0.413848, -0.161496, -0.291306, 0.541192, -0.693455, 0.115112, 0.110119, 0.124171, 0.381784, 0.359398, 0.120256, 0.11581, 0.112527, 0.108648, 0.152923, 0.159022, 0.144723, 0.395831, 0.378579]"
Cc1cccc2c1CCN(c1cc(N3CCCC3CO)ncn1)C2,"[-0.37093, 0.111552, -0.181883, -0.106242, -0.165994, 0.030423, -0.004329, -0.180046, -0.022909, -0.187329, 0.399048, -0.427449, 0.396182, -0.156297, -0.011794, -0.134736, -0.170047, 0.09843, 0.076959, -0.630369, -0.550069, 0.286601, -0.559473, -0.058526, 0.118288, 0.118288, 0.118288, 0.10837, 0.105646, 0.110972, 0.093307, 0.093307, 0.089267, 0.089267, 0.14452, 0.074348, 0.074348, 0.083558, 0.083558, 0.087907, 0.087907, 0.046475, 0.054462, 0.054462, 0.439124, 0.079796, 0.08188, 0.08188]"
Brc1cc2c(cc1)[S+](=O)(O)N1CC(O2)CC1,"[-0.085994, 0.173172, -0.244353, 0.320799, -0.269769, -0.020484, -0.155263, 1.147075, -0.492727, -0.54041, -0.259597, -0.130481, 0.200039, -0.266502, -0.234514, -0.029614, 0.181773, 0.153246, 0.156962, 0.540731, 0.145501, 0.140788, 0.087559, 0.123457, 0.1191, 0.119523, 0.119981]"
O=C([O-])C1(c2ccc(Br)cc2)CC2(C1)OCCO2,"[-0.819772, 0.696835, -0.818765, 0.007561, 0.072695, -0.12031, -0.143989, 0.107136, -0.160876, -0.143989, -0.12031, -0.317208, 0.495324, -0.317208, -0.379781, 0.049525, 0.049525, -0.379781, 0.1171, 0.130206, 0.130206, 0.1171, 0.114081, 0.114081, 0.114081, 0.114081, 0.073113, 0.073113, 0.073113, 0.073113]"
COCn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1,"[-0.129878, -0.302575, 0.098484, 0.143013, -0.178711, 0.148855, -0.372548, 0.550923, -0.598579, 0.033876, -0.308541, -0.065453, 0.207669, -0.075245, -0.169145, -0.024652, 0.237258, -0.38721, -0.38721, -0.38721, -0.144219, -0.197289, -0.082275, -0.413269, 0.099162, 0.099162, 0.099162, 0.104677, 0.104677, 0.188127, 0.36877, 0.09212, 0.09212, 0.058576, 0.107007, 0.107007, 0.107007, 0.107007, 0.107007, 0.107007, 0.107007, 0.107007, 0.107007, 0.0853, 0.0853, 0.113434, 0.113434, 0.136846]"
s1c(-c2nc(C(=O)NCn3ncnc3)c(O)c(=O)[nH]2)ccc1,"[0.094895, -0.103545, 0.382499, -0.452204, 0.021742, 0.552284, -0.651298, -0.405987, 0.098692, 0.128632, -0.357713, 0.165304, -0.516896, 0.107728, 0.121824, -0.437754, 0.503166, -0.628635, -0.361424, -0.136395, -0.1133, -0.168252, 0.290056, 0.118127, 0.100661, 0.148, 0.182403, 0.466455, 0.377418, 0.162939, 0.136881, 0.173697]"
CC(CNc1nccnc1Cl)C[NH+]1CCCC1,"[-0.367793, 0.035594, 0.004566, -0.35621, 0.303943, -0.41272, 0.066359, -0.004747, -0.361613, 0.161326, -0.107142, -0.083932, 0.004179, -0.030924, -0.142452, -0.140355, -0.038809, 0.111369, 0.111369, 0.111369, 0.095872, 0.069416, 0.069416, 0.318547, 0.106206, 0.110201, 0.112795, 0.112795, 0.333657, 0.109814, 0.109814, 0.092116, 0.092116, 0.092116, 0.092116, 0.109814, 0.109814]"
P(=O)(OC(C)C)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,"[0.954251, -0.683684, -0.427547, 0.324738, -0.395379, -0.398916, -0.207188, -0.037696, -0.204921, 0.203573, -0.078715, -0.216171, -0.218272, -0.206496, -0.029802, -0.030568, -0.476686, 0.100288, -0.186062, 0.100922, -0.307343, 0.097309, -0.191523, 0.030439, 0.107041, 0.099132, 0.124376, 0.127022, 0.109702, 0.124152, 0.093456, 0.100172, 0.084947, 0.097152, 0.103001, 0.102041, 0.084282, 0.101833, 0.100211, 0.111203, 0.088259, 0.353857, 0.108074, 0.082013, 0.077433, 0.10609]"
O=C(Nc1nc(C)c(O)c(C)c1C)C1CCCCC1,"[-0.675207, 0.585544, -0.466791, 0.296453, -0.496572, 0.211407, -0.384153, 0.151007, -0.519197, 0.023202, -0.366932, -0.003308, -0.349498, -0.113345, -0.136311, -0.123978, -0.125125, -0.123978, -0.136311, 0.363173, 0.125599, 0.125599, 0.125599, 0.439814, 0.133354, 0.133354, 0.133354, 0.123823, 0.123823, 0.123823, 0.0903, 0.074635, 0.074635, 0.069487, 0.069487, 0.067496, 0.067496, 0.069487, 0.069487, 0.074635, 0.074635]"
CCOC(=O)C12CC1CN(C(=O)OC(C)(C)C)C2,"[-0.364536, 0.125209, -0.284897, 0.619045, -0.62176, -0.045277, -0.272342, -0.05039, -0.026385, -0.22637, 0.690126, -0.675901, -0.354864, 0.457015, -0.433104, -0.433104, -0.433104, -0.037603, 0.119097, 0.119097, 0.119097, 0.071312, 0.071312, 0.135926, 0.135926, 0.115689, 0.083692, 0.083692, 0.126044, 0.126044, 0.126044, 0.126044, 0.126044, 0.126044, 0.126044, 0.126044, 0.126044, 0.089506, 0.089506]"
CCOc1ccccc1C1C=C(c2cccs2)[NH+]=C2NC=NN12,"[-0.374311, 0.119928, -0.292034, 0.234286, -0.230309, -0.057182, -0.12625, -0.110669, -0.083639, 0.11842, -0.279341, 0.201429, -0.053593, -0.147345, -0.114738, -0.188095, 0.075262, -0.378561, 0.46159, -0.312433, 0.179237, -0.325386, 0.009516, 0.118663, 0.118663, 0.118663, 0.068907, 0.068907, 0.137382, 0.110394, 0.109978, 0.108014, 0.102896, 0.162335, 0.142678, 0.134327, 0.166077, 0.395945, 0.420809, 0.189579]"
Nc1c(Br)cncc1Br,"[-0.607822, 0.269557, -0.06162, -0.087812, 0.062121, -0.436217, 0.062121, -0.06162, -0.087812, 0.363474, 0.363474, 0.111077, 0.111077]"
S(=O)(=O)(Nc1nn(C)c2c1c(=O)[nH]c(C)c2)C,"[1.357, -0.675636, -0.656358, -0.551111, 0.367985, -0.480828, 0.174496, -0.249193, 0.167178, -0.322637, 0.580243, -0.705539, -0.388365, 0.339919, -0.414537, -0.353539, -0.571107, 0.374232, 0.124876, 0.142057, 0.126059, 0.369993, 0.14177, 0.141806, 0.141729, 0.153477, 0.200341, 0.228004, 0.237684]"
O=C1c2c(cccc2)C(O)=C1C(=[NH+]Cc1ccc(OC)cc1)C#N,"[-0.479195, 0.443016, -0.044379, -0.059254, -0.079737, -0.064329, -0.054009, -0.071985, 0.406092, -0.381838, -0.315971, 0.308791, -0.18626, -0.046445, 0.028305, -0.115401, -0.220267, 0.26621, -0.2449, -0.131095, -0.234716, -0.104996, 0.251603, -0.35762, 0.157998, 0.130967, 0.131112, 0.138321, 0.486294, 0.366282, 0.121992, 0.121322, 0.123122, 0.135907, 0.104119, 0.115305, 0.104501, 0.130701, 0.120438]"
Cc1cc(C)c(C(C)CC(=O)N2CC[NH2+]CC2)c(C)c1,"[-0.3697, 0.159224, -0.251582, 0.114034, -0.370366, -0.072464, 0.084689, -0.365493, -0.312009, 0.547365, -0.642078, -0.17788, -0.067801, -0.034255, -0.191242, -0.034255, -0.067801, 0.114034, -0.370366, -0.251582, 0.115982, 0.115982, 0.115982, 0.109134, 0.117903, 0.117903, 0.117903, 0.05066, 0.107462, 0.107462, 0.107462, 0.126703, 0.126703, 0.108933, 0.108933, 0.119013, 0.119013, 0.373829, 0.373829, 0.119013, 0.119013, 0.108933, 0.108933, 0.117903, 0.117903, 0.117903, 0.109134]"
CN1C(C(=O)Nc2cnccn2)=C(O)c2ccsc2S1(=O)=O,"[-0.209103, -0.197319, -0.092855, 0.580109, -0.598086, -0.427156, 0.370649, -0.025311, -0.327716, 0.027968, 0.063362, -0.38107, 0.186696, -0.493129, 0.02805, -0.151298, -0.140249, 0.207067, -0.277519, 1.175169, -0.62216, -0.63007, 0.147297, 0.129949, 0.113399, 0.351102, 0.138349, 0.108971, 0.113511, 0.456843, 0.175818, 0.198733]"
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]"
COc1cccc(OC)c1-c1cc(C(=O)[O-])c(C)s1,"[-0.129382, -0.244269, 0.241975, -0.261154, -0.047125, -0.254905, 0.242001, -0.259475, -0.12493, -0.159822, 0.025189, -0.173533, -0.154009, 0.707169, -0.815196, -0.841524, 0.110871, -0.356797, -0.005103, 0.106283, 0.109424, 0.0998, 0.131899, 0.113898, 0.128316, 0.087716, 0.103729, 0.101346, 0.13175, 0.126613, 0.128677, 0.13057]"
Brc1cc2c(cc1)N(O)C(C)(C)[N+]2=O,"[-0.075361, 0.116199, -0.136218, 0.045458, 0.143654, -0.131864, -0.023153, 0.00482, -0.428183, 0.30612, -0.435857, -0.448463, 0.314232, -0.203029, 0.190462, 0.172324, 0.172097, 0.455841, 0.163997, 0.16217, 0.155666, 0.15569, 0.170634, 0.152764]"
Clc1c(O[C@H](c2sc(N)nn2)C)cccc1,"[-0.10515, 0.047303, 0.19657, -0.342542, 0.204389, 0.093607, -0.037505, 0.408994, -0.624016, -0.470181, -0.254617, -0.390667, -0.1826, -0.086104, -0.09279, -0.148729, 0.070044, 0.410521, 0.410521, 0.127061, 0.127061, 0.127061, 0.143126, 0.114561, 0.118362, 0.135721]"
C[NH+](CCO)C(C[NH3+])c1ccc(O)c(Br)c1,"[-0.25671, 0.016727, -0.114165, 0.107281, -0.628281, 0.027669, -0.022098, -0.421005, -0.005512, -0.118937, -0.222098, 0.302355, -0.531332, -0.007016, -0.111958, -0.162105, 0.152784, 0.152784, 0.152784, 0.323948, 0.135173, 0.135173, 0.070432, 0.070432, 0.451229, 0.135174, 0.128994, 0.128994, 0.397596, 0.397596, 0.397596, 0.13697, 0.156137, 0.470517, 0.152872]"
OC(C[NH2+]C1CCCCC1O)c1c(F)cccc1F,"[-0.587769, 0.228718, -0.075568, -0.198672, 0.079436, -0.191703, -0.116673, -0.123684, -0.203834, 0.205689, -0.634538, -0.227544, 0.290944, -0.154215, -0.260043, -0.026845, -0.261868, 0.281312, -0.153094, 0.4415, 0.074936, 0.111778, 0.131118, 0.330472, 0.348158, 0.098824, 0.097269, 0.092946, 0.079556, 0.076386, 0.073163, 0.075537, 0.08463, 0.091077, 0.05639, 0.441879, 0.150457, 0.12277, 0.151105]"
O1c2c(ccc(Nc3[nH]nc4c3Cc3c-4cccc3)c2)OCC1,"[-0.273209, 0.163946, 0.106587, -0.176789, -0.23283, 0.247495, -0.442155, 0.257392, -0.170673, -0.419666, 0.107183, -0.134591, -0.172802, 0.079984, -0.006027, -0.132184, -0.108846, -0.102733, -0.15556, -0.327871, -0.288725, 0.018895, 0.023519, 0.133464, 0.115017, 0.345495, 0.358614, 0.113153, 0.113153, 0.11363, 0.105497, 0.103248, 0.116412, 0.154547, 0.091858, 0.091858, 0.091858, 0.091858]"
Cc1cc(C(CC(=O)[O-])C2CC[NH+](C)CC2)c(C)[nH]1,"[-0.385561, 0.213006, -0.39634, -0.094759, 0.030273, -0.310249, 0.74344, -0.872896, -0.809132, -0.002286, -0.185087, -0.030854, 0.03578, -0.24502, -0.030854, -0.185087, 0.160329, -0.383116, -0.353202, 0.121085, 0.121085, 0.121085, 0.13628, 0.062215, 0.106687, 0.106687, 0.059129, 0.088995, 0.088995, 0.107265, 0.107265, 0.338531, 0.139704, 0.139704, 0.139704, 0.107265, 0.107265, 0.088995, 0.088995, 0.11961, 0.11961, 0.11961, 0.365849]"
Cc1[nH][nH]c(=O)c1C(c1c(Cl)cccc1Cl)C(C#N)C#N,"[-0.404889, 0.278898, -0.220711, -0.305101, 0.486051, -0.713322, -0.295976, 0.020269, -0.051112, 0.110685, -0.084084, -0.162146, -0.049321, -0.162146, 0.110685, -0.084084, -0.083853, 0.336877, -0.45978, 0.336877, -0.45978, 0.144864, 0.144864, 0.144864, 0.359374, 0.366798, 0.109056, 0.138638, 0.127081, 0.138638, 0.181788]"
O=C1C(OC)=CC(=O)c2n3c(c(COC(=O)C)c21)C(OC(=O)C)CC3,"[-0.484856, 0.403807, 0.206219, -0.176366, -0.133767, -0.379094, 0.467623, -0.552953, -0.01338, 0.050416, 0.029621, -0.018578, 0.053888, -0.299876, 0.723134, -0.642519, -0.514159, -0.177421, 0.172643, -0.333736, 0.72777, -0.625311, -0.513355, -0.208758, -0.026622, 0.123583, 0.120535, 0.121063, 0.163824, 0.083664, 0.097832, 0.16884, 0.160658, 0.179319, 0.087657, 0.17728, 0.159066, 0.175837, 0.113575, 0.121432, 0.105991, 0.105475]"
COc1ccccc1C#CCNS(=O)(=O)C=Cc1ccccc1,"[-0.132471, -0.230633, 0.228878, -0.242217, -0.059451, -0.138236, -0.108602, 0.018488, -0.138956, -0.114385, 0.093797, -0.559279, 1.259281, -0.673265, -0.673265, -0.355816, 0.003135, 0.073058, -0.12642, -0.095683, -0.081298, -0.095683, -0.12642, 0.108572, 0.108572, 0.108572, 0.134025, 0.114164, 0.112994, 0.116954, 0.094747, 0.094747, 0.364213, 0.195123, 0.13414, 0.124351, 0.113244, 0.113424, 0.113244, 0.124351]"
Cc1ccc(C2CC(c3ccccc3)=[N+](CC(=O)[O-])c3nnnn32)cc1,"[-0.378959, 0.164264, -0.15604, -0.133178, 0.015244, 0.097607, -0.311877, 0.348311, -0.022569, -0.108775, -0.085236, -0.077936, -0.085236, -0.108775, 0.027264, -0.21755, 0.69776, -0.792453, -0.751599, 0.311701, -0.31877, -0.094395, -0.120545, 0.053447, -0.133178, -0.15604, 0.121127, 0.121127, 0.121127, 0.116529, 0.121251, 0.138938, 0.203328, 0.203328, 0.133915, 0.123514, 0.115676, 0.123514, 0.133915, 0.16122, 0.16122, 0.121251, 0.116529]"
O=c1c(NCC2CCCO2)c(-c2ccc(Cl)cc2)c1=O,"[-0.442377, 0.286883, 0.129334, -0.222889, -0.077167, 0.189691, -0.190065, -0.150686, 0.07081, -0.36136, -0.129407, 0.084966, -0.109793, -0.156718, 0.161861, -0.144186, -0.160086, -0.107973, 0.30172, -0.569512, 0.338457, 0.098965, 0.098965, 0.051035, 0.094093, 0.094093, 0.084288, 0.084288, 0.057526, 0.057526, 0.125884, 0.142977, 0.142977, 0.125884]"
Nc1nccnc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F,"[-0.624473, 0.429524, -0.442279, 0.117645, -0.002317, -0.303611, -0.080146, 0.582789, -0.570791, -0.295746, 0.062891, -0.137168, 0.168395, -0.1063, 0.06864, -0.098035, 0.11456, -0.090387, 0.06864, -0.098035, 0.168395, -0.1063, 0.374588, 0.374588, 0.112608, 0.106659, 0.102832, 0.102832]"
Cc1oncc1-c1nnc(C([NH3+])Cc2cccs2)o1,"[-0.432464, 0.34238, -0.070627, -0.270241, 0.044664, -0.211885, 0.397784, -0.337895, -0.317945, 0.32093, 0.122323, -0.461784, -0.223698, 0.023889, -0.178603, -0.113343, -0.197238, 0.045054, -0.216423, 0.164279, 0.164279, 0.164279, 0.172996, 0.145743, 0.408645, 0.408645, 0.408645, 0.13465, 0.13465, 0.134666, 0.127137, 0.166511]"
[NH3+]CCc1cc(C(F)(F)F)nc(C(F)(F)F)c1,"[-0.456779, 0.056832, -0.219605, 0.189024, -0.176542, 0.063505, 0.735426, -0.246099, -0.246099, -0.246099, -0.332002, 0.063505, 0.735426, -0.246099, -0.246099, -0.246099, -0.176542, 0.404307, 0.404307, 0.404307, 0.10065, 0.10065, 0.120339, 0.120339, 0.169726, 0.169726]"
Cc1ccc(C2C3C[NH+](C)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)o1,"[-0.409777, 0.295384, -0.280365, -0.224955, 0.153661, -0.100791, -0.047532, -0.065664, 0.03757, -0.240611, -0.024528, -0.196928, 0.056149, -0.253327, 0.722994, -0.813384, -0.796716, 0.215403, -0.659792, 0.016221, 0.301777, -0.429339, 0.301777, -0.429339, -0.218191, 0.137203, 0.137203, 0.137203, 0.156007, 0.162932, 0.151071, 0.106602, 0.119155, 0.119155, 0.345458, 0.142648, 0.142648, 0.142648, 0.123166, 0.123166, 0.125525, 0.359258, 0.359258]"
CCC([NH3+])(CC)CSc1ncnc2sccc12,"[-0.324018, -0.173898, 0.302254, -0.504744, -0.173898, -0.324018, -0.244968, -0.013635, 0.213121, -0.425054, 0.274722, -0.459916, 0.190349, 0.066655, -0.143167, -0.142668, -0.060789, 0.109774, 0.109774, 0.109774, 0.098834, 0.098834, 0.400245, 0.400245, 0.400245, 0.098834, 0.098834, 0.109774, 0.109774, 0.109774, 0.130977, 0.130977, 0.101201, 0.181048, 0.144756]"
CC(O)(Cn1ccc2sccc2c1=O)C(=O)[O-],"[-0.416434, 0.247501, -0.622846, -0.118308, -0.043296, 0.025552, -0.235221, 0.0565, 0.066213, -0.175314, -0.123103, -0.123176, 0.480865, -0.680899, 0.643693, -0.788361, -0.783623, 0.126633, 0.126633, 0.126633, 0.398413, 0.106966, 0.106966, 0.138373, 0.149435, 0.173693, 0.136512]"
Cc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1,"[-0.374383, 0.142377, -0.137593, -0.194733, 0.230432, -0.469372, 1.169407, -0.556891, -0.556891, -0.107525, -0.061281, -0.048702, -0.048702, -0.061281, -0.107525, 1.169407, -0.556891, -0.556891, -0.194733, -0.137593, 0.118336, 0.118336, 0.118336, 0.120002, 0.122649, 0.166927, 0.142599, 0.142599, 0.166927, 0.122649, 0.120002]"
CCOC(=O)c1c(NS(N)(=O)=O)sc2c1CCCC2,"[-0.363128, 0.11839, -0.259837, 0.602747, -0.626107, -0.287629, 0.229207, -0.514198, 1.400429, -0.797122, -0.632192, -0.632192, -0.011587, -0.04253, 0.0454, -0.152113, -0.125156, -0.113762, -0.142724, 0.118064, 0.118064, 0.118064, 0.066272, 0.066272, 0.341444, 0.424821, 0.424821, 0.083012, 0.083012, 0.072069, 0.072069, 0.072634, 0.072634, 0.085423, 0.085423]"
CC(C)C1Nc2cccc3c2N(CC(C)(C)O3)C1=O,"[-0.364482, 0.090774, -0.364482, 0.017663, -0.431873, 0.171838, -0.240816, -0.083412, -0.260458, 0.203588, -0.040989, -0.123221, -0.110847, 0.373277, -0.431061, -0.431061, -0.317445, 0.492459, -0.612447, 0.10727, 0.10727, 0.10727, 0.052212, 0.10727, 0.10727, 0.10727, 0.073211, 0.314321, 0.131921, 0.110603, 0.133808, 0.10599, 0.10599, 0.131887, 0.131887, 0.131887, 0.131887, 0.131887, 0.131887]"
O=C(Nc1ccccc1C1N=c2ccccc2=N1)C1CCCO1,"[-0.648524, 0.538338, -0.410341, 0.17589, -0.175231, -0.077995, -0.100025, -0.113429, -0.03011, 0.215561, -0.439327, 0.225842, -0.162287, -0.049023, -0.049023, -0.162287, 0.225842, -0.439327, 0.08336, -0.178789, -0.147698, 0.071227, -0.35092, 0.309808, 0.121237, 0.115629, 0.111622, 0.109332, 0.127512, 0.135085, 0.129492, 0.129492, 0.135085, 0.076694, 0.100995, 0.100995, 0.089503, 0.089503, 0.058147, 0.058147]"
Cc1[nH]c2c(OC(C)C)cccc2c(=O)c1C(=O)[O-],"[-0.410506, 0.33205, -0.288477, 0.102892, 0.196305, -0.290639, 0.311096, -0.420061, -0.417571, -0.216259, -0.084709, -0.13824, -0.100712, 0.42063, -0.678977, -0.351943, 0.73545, -0.822523, -0.822757, 0.151281, 0.142521, 0.149731, 0.343251, 0.050156, 0.124723, 0.129412, 0.122955, 0.121741, 0.122882, 0.129838, 0.132416, 0.116525, 0.107518]"
O=C1c2[nH]c3c(cccc3)c2CC2C(/C(=C\C)C[N+](O)(C)C2)C1,"[-0.565654, 0.500131, -0.004684, -0.303872, 0.179106, -0.050794, -0.132253, -0.136197, -0.102735, -0.199235, -0.037759, -0.167165, -0.014713, 0.002466, -0.000818, -0.061592, -0.328247, -0.13786, 0.372107, -0.46165, -0.318695, -0.156208, -0.285023, 0.367428, 0.111044, 0.10512, 0.106062, 0.129052, 0.095175, 0.104324, 0.077815, 0.084651, 0.0921, 0.121806, 0.116501, 0.121871, 0.145855, 0.135668, 0.463317, 0.171741, 0.16893, 0.159442, 0.157209, 0.14028, 0.121886, 0.114066]"
CCCS(=O)(=O)n1c(CCCC(=O)[O-])nc2ccccc12,"[-0.32135, -0.045476, -0.341386, 1.208998, -0.581222, -0.581222, -0.314652, 0.391576, -0.226408, -0.078446, -0.287885, 0.753525, -0.827812, -0.878862, -0.500939, 0.149775, -0.16375, -0.111803, -0.099681, -0.1819, 0.117432, 0.110171, 0.110171, 0.110171, 0.082089, 0.082089, 0.179554, 0.179554, 0.119273, 0.119273, 0.071929, 0.071929, 0.103919, 0.103919, 0.127198, 0.110103, 0.111638, 0.128505]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](O)[C@H]2C)ccc(=O)[nH]1,"[-0.654597, 0.671979, -0.209086, 0.282196, -0.365085, 0.322517, -0.388437, 0.427037, -0.261759, 0.015218, -0.585156, 0.140725, -0.572406, -0.075094, -0.359337, 0.135941, -0.373904, 0.626761, -0.679458, -0.470247, 0.078413, 0.084226, 0.076087, 0.444692, 0.061747, 0.443743, 0.102628, 0.129812, 0.116631, 0.119778, 0.132536, 0.176652, 0.405249]"
s1c(C(=O)OC)c(-n2c(C(=O)C(=O)NCCC)ccc2)cc1,"[0.140608, -0.253366, 0.615933, -0.589901, -0.252357, -0.122864, 0.182044, -0.007205, -0.020938, 0.305498, -0.508809, 0.477394, -0.657263, -0.375094, 0.035003, -0.104488, -0.324018, -0.147538, -0.193414, 0.011001, -0.176059, -0.142865, 0.11335, 0.11335, 0.11335, 0.356387, 0.076122, 0.076122, 0.074465, 0.074465, 0.101267, 0.101267, 0.101267, 0.148853, 0.152224, 0.156259, 0.164367, 0.185582]"
S1c2sccc2C(N2CC[NH+](C)CC2)=Cn2c1ccc2,"[-0.068399, -0.071605, 0.089377, -0.182829, -0.144781, -0.007604, 0.109525, -0.162053, -0.059497, -0.063871, 0.039374, -0.247205, -0.063101, -0.052079, -0.194854, 0.050833, 0.056588, -0.245169, -0.212607, -0.09946, 0.174535, 0.141373, 0.116067, 0.075457, 0.131331, 0.124453, 0.346902, 0.144412, 0.141743, 0.141879, 0.13831, 0.128221, 0.104115, 0.083762, 0.119502, 0.143596, 0.134448, 0.139313]"
CCn1nc(C)c(C2C(C(=O)[O-])CCC(=O)N2CC2CCCO2)c1C,"[-0.351287, -0.000472, 0.11917, -0.505173, 0.217518, -0.381017, -0.206438, 0.122865, -0.167812, 0.712519, -0.849297, -0.796691, -0.114567, -0.259764, 0.555995, -0.711851, -0.187103, -0.082277, 0.202823, -0.190114, -0.149218, 0.086949, -0.386224, 0.148374, -0.396127, 0.116802, 0.116802, 0.116802, 0.092055, 0.092055, 0.131477, 0.131477, 0.131477, 0.061038, 0.081064, 0.091718, 0.091718, 0.120728, 0.120728, 0.089289, 0.089289, 0.029638, 0.090008, 0.090008, 0.083466, 0.083466, 0.048502, 0.048502, 0.140369, 0.140369, 0.140369]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)[NH2+][C@@H](c1c2c(ccc1)cccc2)C,"[1.323201, -0.989723, -0.989723, -1.000805, -0.395052, 1.323201, -0.989723, -0.989723, -1.000805, -0.175618, 0.149966, -0.004242, 0.02297, 0.066713, -0.148409, -0.093298, -0.140105, -0.148409, -0.105075, -0.096415, -0.144266, -0.375051, 0.105352, 0.27913, 0.27913, 0.071612, 0.116445, 0.113003, 0.112883, 0.116445, 0.112772, 0.11305, 0.107533, 0.124346, 0.124346, 0.124346]"
O=C1O[C@@H](C)[C@@H]2[C@@H](C1)CC(=O)N(Cc1ccc(OC)cc1)C2,"[-0.664282, 0.68263, -0.338446, 0.253273, -0.400689, -0.110232, 0.048323, -0.336802, -0.297194, 0.544908, -0.705016, -0.152055, -0.062159, 0.039282, -0.1161, -0.225998, 0.258948, -0.253852, -0.123933, -0.225998, -0.1161, -0.049447, 0.058877, 0.129115, 0.129115, 0.129115, 0.089735, 0.07683, 0.156173, 0.156173, 0.13586, 0.13586, 0.095741, 0.095741, 0.113862, 0.12977, 0.104436, 0.104436, 0.104436, 0.12977, 0.113862, 0.081014, 0.081014]"
CN1C(=O)Cc2ccccc2C1C(=O)NCC1CCCO1,"[-0.208607, -0.136341, 0.557106, -0.696146, -0.305045, 0.083272, -0.149052, -0.094204, -0.105627, -0.136434, 0.002569, -0.049816, 0.527623, -0.631525, -0.398696, -0.04286, 0.18805, -0.197062, -0.147372, 0.078485, -0.387891, 0.117484, 0.117484, 0.117484, 0.136676, 0.136676, 0.119036, 0.10868, 0.111081, 0.121217, 0.130604, 0.347032, 0.086095, 0.086095, 0.048131, 0.09498, 0.09498, 0.08347, 0.08347, 0.05445, 0.05445]"
CC1C[NH2+]C(C)(C)CN1C(=O)C1(c2ccccc2)CCC1,"[-0.384568, 0.150885, -0.049847, -0.265482, 0.329329, -0.426228, -0.426228, -0.127276, -0.201754, 0.486847, -0.617702, 0.001829, 0.060322, -0.146719, -0.085285, -0.109082, -0.085285, -0.146719, -0.168029, -0.123758, -0.168029, 0.121577, 0.121577, 0.121577, 0.088516, 0.105621, 0.105621, 0.369671, 0.369671, 0.135287, 0.135287, 0.135287, 0.135287, 0.135287, 0.135287, 0.114507, 0.114507, 0.107984, 0.109317, 0.108142, 0.109317, 0.107984, 0.089105, 0.089105, 0.079524, 0.079524, 0.089105, 0.089105]"
CCc1ncc(C(=O)NCC(c2ccccn2)[NH+]2CCOCC2)cn1,"[-0.306589, -0.183387, 0.442453, -0.454238, 0.141981, -0.137411, 0.556116, -0.648087, -0.382328, -0.016548, 0.004974, 0.194808, -0.184709, -0.02007, -0.145641, 0.100177, -0.367992, -0.018028, -0.077616, 0.046742, -0.327098, 0.046742, -0.077616, 0.141981, -0.454238, 0.108559, 0.108559, 0.108559, 0.101092, 0.101092, 0.123241, 0.35845, 0.104944, 0.104944, 0.145473, 0.149187, 0.122065, 0.12957, 0.093589, 0.344122, 0.117009, 0.117009, 0.082725, 0.082725, 0.082725, 0.082725, 0.117009, 0.117009, 0.123241]"
C#CC[NH2+]C(C)(Cc1ccccc1OC)C(=O)OC,"[-0.357918, -0.007338, 0.020405, -0.252312, 0.184901, -0.430257, -0.242985, -0.011287, -0.130859, -0.130645, -0.069764, -0.237154, 0.209752, -0.200108, -0.133978, 0.544136, -0.549808, -0.207024, -0.137279, 0.283193, 0.156492, 0.156492, 0.364185, 0.364185, 0.145252, 0.145252, 0.145252, 0.127585, 0.127585, 0.109972, 0.105923, 0.106592, 0.123965, 0.105639, 0.105639, 0.105639, 0.120226, 0.120226, 0.120226]"
Cc1cc(C(=O)C[NH2+]C(C)(C)C)cc(Cl)c1N,"[-0.363074, 0.049733, -0.145654, -0.092273, 0.443912, -0.560365, -0.134315, -0.256367, 0.393177, -0.42854, -0.42854, -0.42854, -0.155801, 0.019532, -0.122718, 0.2226, -0.625409, 0.124512, 0.124512, 0.124512, 0.107301, 0.156693, 0.156693, 0.356475, 0.356475, 0.134703, 0.134703, 0.134703, 0.134703, 0.134703, 0.134703, 0.134703, 0.134703, 0.134703, 0.145764, 0.373687, 0.373687]"
s1c(=N)n(CC(=O)N2c3c(cccc3)CC2)c(C)c1,"[-0.019887, 0.379935, -0.817241, -0.130731, -0.15823, 0.51757, -0.630801, -0.167299, 0.134231, 0.035819, -0.14508, -0.121794, -0.09068, -0.195108, -0.175024, -0.003832, 0.222802, -0.390274, -0.337352, 0.372079, 0.154031, 0.113172, 0.120474, 0.108505, 0.110074, 0.13101, 0.103467, 0.10494, 0.087028, 0.083595, 0.138788, 0.146845, 0.133156, 0.185813]"
CC(C)(CCC(=O)N1CCNCC1)c1ccccn1,"[-0.380968, 0.162149, -0.380968, -0.155671, -0.263289, 0.54762, -0.666431, -0.180038, -0.053061, -0.007266, -0.49874, -0.007266, -0.053061, 0.222494, -0.187624, -0.033394, -0.159622, 0.0902, -0.423622, 0.110856, 0.110856, 0.110856, 0.110856, 0.110856, 0.110856, 0.077514, 0.077514, 0.122423, 0.122423, 0.083764, 0.083764, 0.07379, 0.07379, 0.276905, 0.07379, 0.07379, 0.083764, 0.083764, 0.127498, 0.119057, 0.124005, 0.085863]"
Cc1nnc(C(C)[NH+]2Cc3ccccc3-c3ccccc3C2)o1,"[-0.451399, 0.479298, -0.398373, -0.300684, 0.330554, 0.065968, -0.383387, -0.024119, -0.089597, 0.024918, -0.131678, -0.096512, -0.081861, -0.133483, 0.019215, 0.014958, -0.132409, -0.087422, -0.092517, -0.135669, 0.035015, -0.089801, -0.21955, 0.170909, 0.170909, 0.170909, 0.161169, 0.141114, 0.141114, 0.141114, 0.334869, 0.129256, 0.129256, 0.122982, 0.11187, 0.112208, 0.117642, 0.117642, 0.112208, 0.11187, 0.122982, 0.129256, 0.129256]"
N=C1Nc2[nH+]c3c(n2[C@H](c2ccccc2)N1)CCC3,"[-0.913643, 0.641008, -0.463714, 0.46031, -0.324879, 0.122131, 0.056725, -0.141057, 0.252812, 0.01048, -0.120524, -0.091683, -0.094365, -0.090551, -0.130953, -0.501648, -0.168828, -0.099172, -0.174524, 0.375976, 0.410425, 0.412834, 0.084512, 0.111535, 0.113506, 0.11154, 0.112213, 0.118772, 0.366428, 0.098392, 0.090461, 0.084539, 0.086149, 0.097817, 0.096973]"
O=C(NC1CC1)C1CCCN(c2snc3ccccc23)C1,"[-0.676255, 0.563008, -0.412826, 0.148219, -0.263578, -0.263578, -0.122441, -0.145123, -0.142332, -0.016085, -0.062867, 0.109137, 0.112678, -0.618104, 0.251487, -0.197718, -0.064786, -0.147288, -0.102587, -0.103692, -0.041923, 0.344419, 0.07725, 0.122404, 0.122404, 0.122404, 0.122404, 0.110066, 0.089163, 0.089163, 0.09423, 0.09423, 0.090415, 0.090415, 0.124534, 0.109975, 0.108781, 0.107196, 0.0886, 0.0886]"
COc1cc(OC)c2c(C3(C[NH3+])CCCC3)cn(C)c2c1,"[-0.122869, -0.248802, 0.29262, -0.421537, 0.259871, -0.164388, -0.131579, -0.182738, -0.067318, 0.109898, -0.016791, -0.43513, -0.191759, -0.126634, -0.126634, -0.191759, -0.174078, 0.035105, -0.219665, 0.146039, -0.389718, 0.103955, 0.103955, 0.103955, 0.138539, 0.104594, 0.104594, 0.104594, 0.101612, 0.101612, 0.39455, 0.39455, 0.39455, 0.081284, 0.081284, 0.067166, 0.067166, 0.067166, 0.067166, 0.081284, 0.081284, 0.134968, 0.116847, 0.116847, 0.116847, 0.137497]"
CCOc1cc(CC#N)cc(OCC)c1SC,"[-0.362646, 0.11693, -0.264788, 0.264296, -0.337264, 0.170635, -0.228851, 0.40441, -0.573789, -0.335687, 0.258291, -0.244654, 0.117267, -0.36303, -0.184237, -0.102935, -0.34184, 0.117717, 0.114825, 0.115855, 0.068829, 0.070095, 0.1355, 0.173484, 0.171544, 0.137052, 0.072183, 0.067365, 0.115975, 0.117571, 0.117524, 0.150766, 0.125679, 0.135926]"
CCOC(=O)C1(NC(=O)c2ccccc2)CC1C(F)F,"[-0.372048, 0.12731, -0.277112, 0.566784, -0.585034, 0.133301, -0.428412, 0.569108, -0.658921, -0.055613, -0.116426, -0.092185, -0.092419, -0.092185, -0.116426, -0.267015, -0.185633, 0.442719, -0.238802, -0.238802, 0.120715, 0.120715, 0.120715, 0.074959, 0.074959, 0.360337, 0.121463, 0.113528, 0.11199, 0.113528, 0.121463, 0.155177, 0.155177, 0.166114, 0.04697]"
N#CC1(c2nc(CC(N)=O)nn2CCc2ccccc2)CCOCC1,"[-0.484571, 0.310086, 0.072829, 0.231239, -0.539893, 0.373845, -0.363736, 0.688114, -0.691382, -0.740103, -0.418004, 0.124059, -0.05278, -0.198917, 0.108634, -0.158996, -0.092751, -0.116715, -0.092751, -0.158996, -0.214175, 0.076966, -0.337778, 0.076966, -0.214175, 0.164855, 0.164855, 0.393435, 0.393435, 0.103303, 0.103303, 0.098527, 0.098527, 0.114512, 0.106035, 0.10839, 0.106035, 0.114512, 0.113032, 0.113032, 0.072783, 0.072783, 0.072783, 0.072783, 0.113032, 0.113032]"
O=C1OC(C(F)(F)F)(C(F)(F)F)[NH2+]C1CO,"[-0.414879, 0.588145, -0.287832, 0.042356, 0.688738, -0.199037, -0.199037, -0.199037, 0.688738, -0.199037, -0.199037, -0.199037, -0.268785, -0.013564, 0.080175, -0.565708, 0.39583, 0.39583, 0.208184, 0.098171, 0.098171, 0.460653]"
O=S(=O)(Cc1cccc(Cl)c1)c1nc2cccnc2s1,"[-0.63092, 1.134995, -0.63092, -0.360722, 0.145305, -0.15435, -0.06117, -0.157373, 0.162194, -0.147054, -0.212525, 0.007829, -0.3147, 0.144329, -0.079276, -0.138378, 0.127433, -0.389085, 0.135623, 0.094596, 0.1934, 0.1934, 0.127263, 0.118833, 0.141832, 0.149862, 0.151783, 0.141545, 0.106251]"
Cc1nnsc1S(=O)(=O)c1ccccc1Cl,"[-0.410243, 0.30115, -0.172068, -0.161866, 0.29389, -0.294342, 1.126668, -0.615473, -0.615473, -0.171067, -0.077655, -0.086134, -0.041166, -0.151034, 0.163361, -0.101724, 0.155114, 0.155114, 0.155114, 0.133105, 0.130691, 0.1317, 0.152339]"
CC([NH3+])c1nnc(-c2cccc(N(C)C)c2F)o1,"[-0.397523, 0.151737, -0.465252, 0.335466, -0.331928, -0.347758, 0.373942, -0.12335, -0.112531, -0.093913, -0.150679, 0.058669, -0.123138, -0.231006, -0.220966, 0.198409, -0.132255, -0.195476, 0.140031, 0.140031, 0.140031, 0.147066, 0.408279, 0.408279, 0.408279, 0.126042, 0.12414, 0.133084, 0.105381, 0.105381, 0.105381, 0.105381, 0.105381, 0.105381]"
CC(C)(C)OC(=O)NC1CCC[NH+]2CC[NH2+]CC12,"[-0.432751, 0.456039, -0.432751, -0.432751, -0.383252, 0.756761, -0.671115, -0.50876, 0.133672, -0.184454, -0.148348, -0.048329, -0.029019, -0.081151, -0.042521, -0.198142, -0.07889, 0.041094, 0.125445, 0.125445, 0.125445, 0.125445, 0.125445, 0.125445, 0.125445, 0.125445, 0.125445, 0.361806, 0.077758, 0.097753, 0.097753, 0.100088, 0.100088, 0.121999, 0.121999, 0.346998, 0.14319, 0.14319, 0.136638, 0.136638, 0.386929, 0.386929, 0.139432, 0.139432, 0.117037]"
n1nc(CC2=NC([NH3+])N=N2)nn1C12CC3CC(C1)CC(C2)C3,"[-0.132444, -0.345688, 0.340776, -0.301451, 0.408276, -0.458188, 0.345847, -0.48858, -0.152041, -0.169495, -0.366286, 0.229795, 0.207248, -0.239362, 0.052658, -0.195923, 0.051642, -0.239274, -0.195422, 0.052394, -0.237365, -0.197392, 0.18221, 0.186319, 0.1707, 0.434238, 0.430217, 0.419818, 0.100497, 0.094253, 0.057849, 0.077987, 0.078252, 0.058919, 0.087989, 0.092972, 0.077659, 0.077311, 0.059313, 0.087333, 0.100429, 0.078114, 0.077895]"
CCC1(CC)Oc2cccc(N)c2N(C(C)(C)C(=O)[O-])C1=O,"[-0.311887, -0.150926, 0.171252, -0.150926, -0.311887, -0.281998, 0.204388, -0.266943, -0.071685, -0.267689, 0.262689, -0.691929, -0.055783, -0.197609, 0.201966, -0.397567, -0.397567, 0.637191, -0.753568, -0.790672, 0.455707, -0.590003, 0.104386, 0.104386, 0.104386, 0.089336, 0.089336, 0.089336, 0.089336, 0.104386, 0.104386, 0.104386, 0.132338, 0.108001, 0.125343, 0.325584, 0.325584, 0.125822, 0.125822, 0.125822, 0.125822, 0.125822, 0.125822]"
O=C1N(c2ccccc2)N(c2ccccc2)CCC1,"[-0.677802, 0.529364, -0.119936, 0.162407, -0.170684, -0.086206, -0.10308, -0.087905, -0.172292, -0.101632, 0.141827, -0.17698, -0.081195, -0.115921, -0.08108, -0.181936, -0.065649, -0.132398, -0.26205, 0.124539, 0.112468, 0.10507, 0.112267, 0.126626, 0.123872, 0.107497, 0.106629, 0.111134, 0.11895, 0.089861, 0.100138, 0.079523, 0.098904, 0.130769, 0.134899]"
Cc1cc(C)n2cc(-c3sccc3Cl)c(C(=O)N(C)C)c2n1,"[-0.415143, 0.372431, -0.3463, 0.299059, -0.412326, -0.016683, -0.141714, 0.022111, -0.078725, 0.098311, -0.170844, -0.177405, 0.088892, -0.100031, -0.277782, 0.51715, -0.699969, -0.062138, -0.221801, -0.221801, 0.270737, -0.502306, 0.135565, 0.135565, 0.135565, 0.160107, 0.149415, 0.149415, 0.149415, 0.143174, 0.171827, 0.152308, 0.115654, 0.115654, 0.115654, 0.115654, 0.115654, 0.115654]"
Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c(C)n1,"[-0.386132, 0.248353, -0.176741, -0.243196, 1.150468, -0.554221, -0.554221, -0.140525, -0.048574, -0.143311, 0.1835, -0.118747, -0.143311, -0.048574, 0.409135, -0.43456, -0.590913, 0.130009, 0.130009, 0.130009, 0.160989, 0.141911, 0.156113, 0.156113, 0.141911, 0.148167, 0.148167, 0.148167]"
Cn1c(=O)c2c(N3CCCCC3)ccnc2n(C)c1=O,"[-0.202, -0.179293, 0.515464, -0.603247, -0.320545, 0.25342, -0.059354, -0.036041, -0.147512, -0.120962, -0.147512, -0.036041, -0.298144, 0.138184, -0.510091, 0.365214, -0.160033, -0.197343, 0.605879, -0.656614, 0.122947, 0.122947, 0.122947, 0.086944, 0.086944, 0.08157, 0.08157, 0.073988, 0.073988, 0.08157, 0.08157, 0.086944, 0.086944, 0.147387, 0.099666, 0.119548, 0.119548, 0.119548]"
COc1ccc2c(c1)cc1n2CCN2CCCN=C12,"[-0.129246, -0.267178, 0.238326, -0.229879, -0.160948, 0.090345, 0.047144, -0.274217, -0.300469, 0.038399, -0.044377, -0.042984, -0.056483, -0.16038, -0.008939, -0.178685, 0.042799, -0.584812, 0.294932, 0.100844, 0.10072, 0.111672, 0.127017, 0.124566, 0.138229, 0.13814, 0.083512, 0.109234, 0.078139, 0.106535, 0.084039, 0.066551, 0.095915, 0.08651, 0.066345, 0.06868]"
BrCCOc1cc2oc3c(cccc3)c(=O)c2c(O)c1,"[-0.199006, -0.111402, 0.059943, -0.25586, 0.345235, -0.403198, 0.308941, -0.195674, 0.256227, -0.150184, -0.071736, -0.116833, -0.050418, -0.206621, 0.454702, -0.618052, -0.293784, 0.388714, -0.514644, -0.411878, 0.13535, 0.13535, 0.101278, 0.101278, 0.175265, 0.110568, 0.116628, 0.11972, 0.144591, 0.467389, 0.178111]"
P([O-])([O-])(=O)c1cc(N2CC(C([O-])=O)[NH2+]CC2)ccc1,"[1.27023, -0.897083, -0.905299, -0.902183, -0.078651, -0.180646, 0.150729, -0.206107, -0.068545, -0.015604, 0.598085, -0.643804, -0.70495, -0.197549, -0.034827, -0.058394, -0.245058, -0.105203, -0.10508, 0.092637, 0.059909, 0.105481, 0.073941, 0.266565, 0.243549, 0.073972, 0.044833, 0.059412, 0.109277, 0.065841, 0.044443, 0.090076]"
Brc1ccc2c(-c3ccncc3)nccn12,"[-0.066227, 0.094061, -0.192381, -0.213338, 0.057764, 0.181278, 0.085269, -0.169565, 0.113771, -0.427438, 0.113771, -0.169565, -0.436145, 0.016029, -0.057114, 0.033951, 0.162513, 0.152099, 0.134587, 0.098, 0.098, 0.134587, 0.115737, 0.140357]"
O=C1O[C@H]2[C@H]3[C@]1(O)C1=C(C(=O)[C@H]3[C@](O)(C)C2)CC(=O)C[C@@H](C(=C)C)C1,"[-0.551212, 0.54458, -0.294447, 0.20545, -0.123847, 0.162106, -0.573848, 0.031489, -0.060099, 0.459682, -0.461134, -0.22305, 0.404245, -0.666261, -0.426708, -0.307885, -0.286102, 0.572167, -0.575465, -0.308806, 0.003527, 0.188803, -0.430545, -0.38605, -0.206598, 0.074419, 0.122554, 0.44311, 0.149274, 0.392661, 0.12565, 0.132126, 0.129974, 0.124379, 0.116604, 0.124425, 0.150586, 0.149115, 0.124179, 0.077042, 0.141104, 0.141337, 0.123247, 0.121723, 0.120676, 0.104505, 0.12132]"
CSc1c(Cl)cccc1NC(=O)C1CCOC1C,"[-0.348705, -0.073641, -0.087607, 0.134294, -0.1261, -0.162717, -0.046774, -0.18833, 0.213254, -0.446705, 0.594411, -0.675165, -0.170229, -0.172555, 0.080843, -0.392124, 0.259032, -0.4145, 0.142876, 0.142876, 0.142876, 0.139701, 0.126798, 0.1464, 0.352789, 0.115771, 0.094658, 0.094658, 0.062604, 0.062604, 0.03498, 0.121243, 0.121243, 0.121243]"
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnn(C)c1,"[-0.665281, 0.567431, -0.258924, -0.438856, -0.213194, -0.072688, 0.087883, -0.154165, -0.09821, -0.111974, -0.097211, -0.147709, -0.052297, -0.017984, -0.04996, -0.456626, 0.240143, -0.260702, -0.148298, 0.342092, 0.42816, 0.142858, 0.109136, 0.114009, 0.107966, 0.104471, 0.108293, 0.104672, 0.096441, 0.136039, 0.123895, 0.142149, 0.125019, 0.163422]"
CC1Oc2ccc(Br)nc2N(C)C1=O,"[-0.386876, 0.133863, -0.248926, 0.128983, -0.116282, -0.180963, 0.247595, -0.145417, -0.422192, 0.233582, -0.102109, -0.207726, 0.479898, -0.582291, 0.129815, 0.129815, 0.129815, 0.098918, 0.15888, 0.152214, 0.123135, 0.123135, 0.123135]"
[NH3+]C1(C(=O)[O-])CCCC1C(=O)OCc1ccccc1,"[-0.488134, 0.161814, 0.642434, -0.783572, -0.760586, -0.201367, -0.11504, -0.141158, -0.174479, 0.617012, -0.554239, -0.273533, 0.022486, 0.068975, -0.150366, -0.095135, -0.10299, -0.095135, -0.150366, 0.387921, 0.387921, 0.387921, 0.100192, 0.100192, 0.079539, 0.079539, 0.08969, 0.08969, 0.134892, 0.090637, 0.090637, 0.116075, 0.108622, 0.105215, 0.108622, 0.116075]"
S(=O)(=O)(c1ncc([N+]([O-])=O)n1C)CCC([O-])=O,"[1.112834, -0.611354, -0.624981, 0.094991, -0.381189, 0.017031, 0.041324, 0.584534, -0.404187, -0.427532, 0.086436, -0.246831, -0.2912, -0.250515, 0.753758, -0.850473, -0.798481, 0.174972, 0.142436, 0.145578, 0.146934, 0.163782, 0.165377, 0.126363, 0.130395]"
S1(=O)(=O)c2c(ccc(-c3oc(OC)nn3)c2)C(=O)c2c1cccc2,"[1.097043, -0.629707, -0.629707, -0.099765, -0.026121, -0.055383, -0.083264, 0.03355, 0.328397, -0.245079, 0.559933, -0.190404, -0.127929, -0.4355, -0.288359, -0.084401, 0.407183, -0.490271, -0.037858, -0.111134, -0.081656, -0.04009, -0.062603, -0.067574, 0.138387, 0.15079, 0.127414, 0.127414, 0.127414, 0.149319, 0.147693, 0.131607, 0.13115, 0.129509]"
O=C(c1ccccc1)c1c(O)nc2ccccn2c1=O,"[-0.539835, 0.496629, -0.066643, -0.080803, -0.097683, -0.056349, -0.097683, -0.080803, -0.410987, 0.535548, -0.500173, -0.600761, 0.388158, -0.206605, 0.000896, -0.153531, 0.054304, -0.089555, 0.508179, -0.632949, 0.112891, 0.116869, 0.114351, 0.116869, 0.112891, 0.482323, 0.154935, 0.137337, 0.151458, 0.130722]"
C=C(C)Cc1c(C(=O)OC)c2n(c(=O)c1O)CCC2,"[-0.432537, 0.219308, -0.381855, -0.21568, 0.050694, -0.260112, 0.621943, -0.61252, -0.233446, -0.136733, 0.200536, -0.074421, 0.408893, -0.663966, 0.092651, -0.496716, -0.014888, -0.128536, -0.186518, 0.139806, 0.139806, 0.120705, 0.120705, 0.120705, 0.107131, 0.107131, 0.116141, 0.116141, 0.116141, 0.440054, 0.092358, 0.092358, 0.094717, 0.094717, 0.112643, 0.112643]"
O=C([O-])C(c1ccccc1)N1CCNS1(=O)=O,"[-0.775687, 0.677224, -0.817128, -0.032404, 0.066336, -0.135816, -0.092529, -0.103101, -0.092529, -0.135816, -0.338096, -0.050681, 0.029679, -0.554696, 1.285149, -0.64694, -0.64694, 0.064983, 0.109346, 0.108254, 0.108876, 0.108254, 0.109346, 0.095748, 0.095748, 0.087269, 0.087269, 0.388884]"
CCOCC1COCCC12CCN(C(=O)C1CC(F)(F)C1)CC2,"[-0.377661, 0.117872, -0.339511, 0.033736, -0.098845, 0.050571, -0.352267, 0.086645, -0.228757, 0.130398, -0.209822, -0.023457, -0.161591, 0.508216, -0.665925, -0.07152, -0.326389, 0.604726, -0.258002, -0.258002, -0.326389, -0.023457, -0.209822, 0.113932, 0.113932, 0.113932, 0.05393, 0.05393, 0.056587, 0.056587, 0.074974, 0.059382, 0.059382, 0.057432, 0.057432, 0.087982, 0.087982, 0.09051, 0.09051, 0.085103, 0.085103, 0.109423, 0.134996, 0.134996, 0.134996, 0.134996, 0.085103, 0.085103, 0.09051, 0.09051]"
COc1cc(O)c2c(c1O)C1(C)C(=O)CCCC1(O)CC2=O,"[-0.132086, -0.189265, 0.195291, -0.384722, 0.359662, -0.528368, -0.248945, -0.031884, 0.130993, -0.488526, -0.012565, -0.349321, 0.500247, -0.555659, -0.270824, -0.098409, -0.231361, 0.337485, -0.622924, -0.37244, 0.514057, -0.612762, 0.112991, 0.112991, 0.112991, 0.175173, 0.463451, 0.430668, 0.118226, 0.118226, 0.118226, 0.130598, 0.130598, 0.082071, 0.082071, 0.097336, 0.097336, 0.436863, 0.136255, 0.136255]"
C[NH+]1CCN(C(=[NH2+])Cc2ccc(Cl)cc2)CC1,"[-0.264418, 0.092585, -0.081427, -0.065126, -0.115343, 0.470942, -0.607677, -0.310008, 0.09974, -0.127135, -0.155965, 0.153847, -0.148188, -0.155965, -0.127135, -0.065126, -0.081427, 0.145046, 0.145046, 0.145046, 0.333433, 0.140882, 0.140882, 0.130408, 0.130408, 0.388368, 0.388368, 0.163326, 0.163326, 0.129797, 0.135556, 0.135556, 0.129797, 0.130408, 0.130408, 0.140882, 0.140882]"
S1C(N[C@@H]2[C@@H]3C[C@H](C2)CC3)=NC(=O)[C@@]1(C(O)(O)C)C,"[-0.06882, 0.413064, -0.328709, 0.13689, -0.030196, -0.207524, 0.032947, -0.231803, -0.160019, -0.153962, -0.65747, 0.568036, -0.597547, -0.047, 0.590723, -0.679647, -0.679647, -0.471039, -0.369939, 0.366704, 0.06092, 0.077832, 0.092603, 0.092603, 0.061597, 0.089909, 0.089909, 0.073722, 0.073722, 0.077109, 0.077109, 0.43996, 0.43996, 0.142054, 0.142054, 0.142054, 0.133947, 0.133947, 0.133947]"
Cc1nc(S(=O)(=O)N(C)CC(C)O)sc1Br,"[-0.392083, 0.26686, -0.336911, -0.044097, 1.117642, -0.604025, -0.604025, -0.261578, -0.216971, -0.086153, 0.307955, -0.420639, -0.635726, 0.180723, -0.078352, 0.024569, 0.141982, 0.141982, 0.141982, 0.113777, 0.113777, 0.113777, 0.091737, 0.091737, 0.036481, 0.121747, 0.121747, 0.121747, 0.430337]"
CSc1nsc(SC)c1NC(=O)OCC1CCCO1,"[-0.348381, -0.010728, 0.14273, -0.452079, 0.179521, -0.096503, 0.041835, -0.354046, 0.090532, -0.455022, 0.737027, -0.691935, -0.325043, 0.005026, 0.189008, -0.185629, -0.149501, 0.076072, -0.392346, 0.151021, 0.151021, 0.151021, 0.15539, 0.15539, 0.15539, 0.381967, 0.087611, 0.087611, 0.058805, 0.091246, 0.091246, 0.083641, 0.083641, 0.057229, 0.057229]"
ClCCN(N=O)C(=O)NC12CC3CC(C1)CC(C2)C3,"[-0.187298, -0.049128, -0.06888, -0.088887, 0.095693, -0.362003, 0.644099, -0.667581, -0.444508, 0.291418, -0.243456, 0.046372, -0.194279, 0.048747, -0.242132, -0.192905, 0.054614, -0.248218, -0.196489, 0.122088, 0.116046, 0.127029, 0.113622, 0.369249, 0.090768, 0.09601, 0.052336, 0.0735, 0.075301, 0.051035, 0.088948, 0.096386, 0.075251, 0.074792, 0.055223, 0.09147, 0.084327, 0.076366, 0.075074]"
Cc1cc(C)c2c(n1)CC(O)c1cc(C(=O)[O-])oc1-2,"[-0.408342, 0.339597, -0.279301, 0.201516, -0.37793, -0.14271, 0.273003, -0.519344, -0.283229, 0.277529, -0.641566, -0.086853, -0.216853, 0.04587, 0.655192, -0.807338, -0.821464, -0.154821, 0.169124, 0.129208, 0.129208, 0.129208, 0.138545, 0.127128, 0.127128, 0.127128, 0.114447, 0.114447, 0.041274, 0.440646, 0.159551]"
CCC(C)[NH+](C)Cc1ccc(F)c(C#CC[NH3+])c1,"[-0.323556, -0.138661, 0.153621, -0.39778, -0.00188, -0.247966, -0.101002, 0.053296, -0.109152, -0.218211, 0.262126, -0.149941, 0.022301, -0.12006, -0.110766, 0.080907, -0.44478, -0.150485, 0.10636, 0.10636, 0.10636, 0.089979, 0.089979, 0.092798, 0.131603, 0.131603, 0.131603, 0.317866, 0.143114, 0.143114, 0.143114, 0.138457, 0.138457, 0.144132, 0.160348, 0.140022, 0.140022, 0.402644, 0.402644, 0.402644, 0.138768]"
O=C(NC([C@H]1CC(=NO)C(C)=CC1)(C)C)c1ccccc1,"[-0.733669, 0.581707, -0.445659, 0.330519, -0.039321, -0.229952, 0.191482, -0.290588, -0.402857, 0.058475, -0.354711, -0.117418, -0.159272, -0.417492, -0.415304, -0.034311, -0.116577, -0.086362, -0.097129, -0.09031, -0.120909, 0.348942, 0.075642, 0.090388, 0.10399, 0.437302, 0.107751, 0.10905, 0.113023, 0.107829, 0.093958, 0.09842, 0.127884, 0.118587, 0.116463, 0.122878, 0.126392, 0.114847, 0.119161, 0.11257, 0.110866, 0.114329, 0.119385]"
CSc1sc2c(=O)cc(O)[nH]c2c1C(=O)NCc1ccccc1,"[-0.35391, -0.011702, -0.030213, 0.110483, -0.202199, 0.479155, -0.706287, -0.487256, 0.525584, -0.526474, -0.346455, 0.199546, -0.180014, 0.575279, -0.693629, -0.37466, -0.021765, 0.081342, -0.149067, -0.093938, -0.110779, -0.093938, -0.149067, 0.148711, 0.148711, 0.148711, 0.191345, 0.486035, 0.362882, 0.363522, 0.092403, 0.092403, 0.101693, 0.107335, 0.107188, 0.107335, 0.101693]"
CN(C(=O)C1CCCO1)C(C#N)c1cccs1,"[-0.233501, -0.146264, 0.464427, -0.612076, 0.089512, -0.171466, -0.14807, 0.075421, -0.356073, 0.052679, 0.322564, -0.480238, -0.045414, -0.158975, -0.113799, -0.182061, 0.080032, 0.125404, 0.125404, 0.125404, 0.093577, 0.096481, 0.096481, 0.089747, 0.089747, 0.058181, 0.058181, 0.155736, 0.142935, 0.137147, 0.168879]"
O=C([O-])C(CC(F)(F)F)=C(CC(F)(F)F)C(=O)[O-],"[-0.802734, 0.682883, -0.811067, -0.058785, -0.373397, 0.804589, -0.260547, -0.260547, -0.260547, -0.058785, -0.373397, 0.804589, -0.260547, -0.260547, -0.260547, 0.682883, -0.802734, -0.811067, 0.170075, 0.170075, 0.170075, 0.170075]"
S(c1ncnc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncc12)CC(=O)C,"[-0.00708, 0.238205, -0.434844, 0.291865, -0.477633, 0.299728, -0.005713, 0.197636, -0.362179, 0.119911, 0.068326, -0.627108, 0.115365, -0.601973, 0.128105, -0.585702, -0.22761, 0.013159, -0.152136, -0.302404, 0.631691, -0.57276, -0.488499, 0.104918, 0.084796, 0.067844, 0.060678, 0.06421, 0.441632, 0.08195, 0.3687, 0.096397, 0.392547, 0.16154, 0.139681, 0.185146, 0.168021, 0.175536, 0.148056]"
COC(=O)c1scc(C)c1NS(=O)(=O)c1cccc(Cl)c1,"[-0.122838, -0.255647, 0.608881, -0.577104, -0.281061, 0.108992, -0.214117, 0.081684, -0.356097, 0.206858, -0.531423, 1.200207, -0.600568, -0.600568, -0.102785, -0.083621, -0.053547, -0.127552, 0.167122, -0.12745, -0.150771, 0.110591, 0.110591, 0.110591, 0.18439, 0.124536, 0.124536, 0.124536, 0.343998, 0.13019, 0.133294, 0.148265, 0.165885]"
CC1CNc2ncnc(N3CC(C)OC(C)C3)c2C1,"[-0.361132, 0.053486, -0.002429, -0.366471, 0.395737, -0.604152, 0.28082, -0.520152, 0.320283, -0.203717, -0.109327, 0.222349, -0.397413, -0.386949, 0.221035, -0.395079, -0.104047, -0.177798, -0.169521, 0.111254, 0.10739, 0.105949, 0.060554, 0.085046, 0.063819, 0.340333, 0.080812, 0.089386, 0.096938, 0.041725, 0.12072, 0.120279, 0.125636, 0.029365, 0.125024, 0.117507, 0.118713, 0.093471, 0.090793, 0.089485, 0.090278]"
CC[NH+](CC)C1(Cc2cc(CC(C)C)on2)COC1,"[-0.361691, 0.006498, -0.076544, 0.004266, -0.35681, 0.177429, -0.278954, 0.255284, -0.367588, 0.280458, -0.247462, 0.143046, -0.367341, -0.366494, -0.089212, -0.340273, -0.026126, -0.342065, -0.021285, 0.128467, 0.128467, 0.128467, 0.11531, 0.11531, 0.335269, 0.11531, 0.11531, 0.128467, 0.128467, 0.128467, 0.148319, 0.148319, 0.197245, 0.115265, 0.115265, 0.045335, 0.104806, 0.104806, 0.104806, 0.104806, 0.104806, 0.104806, 0.102243, 0.102243, 0.102243, 0.102243]"
O=c1oc2c(ccc(O)c2)c2c(=O)c3c(oc12)cc(O)c(C)c3O,"[-0.592851, 0.558236, -0.230121, 0.260364, -0.059961, -0.074639, -0.260714, 0.375298, -0.549111, -0.346458, -0.077069, 0.426529, -0.490863, -0.299963, 0.299014, -0.147941, 0.065292, -0.409086, 0.346727, -0.503111, -0.110516, -0.329877, 0.30903, -0.497023, 0.118715, 0.154704, 0.480789, 0.172678, 0.187041, 0.467086, 0.117492, 0.117492, 0.117492, 0.405326]"
COC(=O)c1c(-c2ccccc2Cl)noc1C=CN(C)C,"[-0.125809, -0.249378, 0.616549, -0.629927, -0.332059, 0.198518, -0.015155, -0.107673, -0.101468, -0.067816, -0.158886, 0.124191, -0.118724, -0.358872, -0.087607, 0.301053, -0.371879, 0.068326, 0.108418, -0.247499, -0.247499, 0.10771, 0.10771, 0.10771, 0.123489, 0.114755, 0.117044, 0.135553, 0.124988, 0.124123, 0.123352, 0.123352, 0.123352, 0.123352, 0.123352, 0.123352]"
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]"
Fc1ccc(CCn2c(=O)c3c(cc2)C(C)(C)OC3=O)cc1,"[-0.173936, 0.291952, -0.233787, -0.121316, 0.083965, -0.194796, -0.034553, -0.049853, 0.524542, -0.6403, -0.305781, 0.099758, -0.23317, 0.092512, 0.360462, -0.423733, -0.423146, -0.359946, 0.634738, -0.639332, -0.120805, -0.234396, 0.146308, 0.121276, 0.097876, 0.097876, 0.101954, 0.101954, 0.160223, 0.16534, 0.140089, 0.140089, 0.140089, 0.140089, 0.140089, 0.140089, 0.121276, 0.146308]"
CC(=O)OC1(c2ccccc2S(N)(=O)=O)CC1,"[-0.516542, 0.728883, -0.602009, -0.32387, 0.277608, 0.035817, -0.124056, -0.056064, -0.082704, -0.082468, -0.156977, 1.273298, -0.831262, -0.666307, -0.666307, -0.291988, -0.291988, 0.166628, 0.166628, 0.166628, 0.134822, 0.123222, 0.126274, 0.133052, 0.406691, 0.406691, 0.136575, 0.136575, 0.136575, 0.136575]"
CCCC(C)NC(=O)c1cccc(N(C)S(C)(=O)=O)c1C,"[-0.325522, -0.067372, -0.189726, 0.221561, -0.392818, -0.423879, 0.570072, -0.696524, -0.098909, -0.112572, -0.085121, -0.16041, 0.119041, -0.301402, -0.204002, 1.273589, -0.5595, -0.664553, -0.666667, 0.078302, -0.372674, 0.097499, 0.097499, 0.097499, 0.064047, 0.064047, 0.080341, 0.080341, 0.050173, 0.116923, 0.116923, 0.116923, 0.34505, 0.120567, 0.118182, 0.127181, 0.116672, 0.116672, 0.116672, 0.214509, 0.214509, 0.214509, 0.124115, 0.124115, 0.124115]"
CN1CCN(c2ccc(N)c(Cl)c2)S1(=O)=O,"[-0.215498, -0.265171, -0.036345, -0.031104, -0.306055, 0.191395, -0.187254, -0.177778, 0.215711, -0.714984, 0.055167, -0.12021, -0.25603, 1.233559, -0.639918, -0.608216, 0.124049, 0.104193, 0.141835, 0.108123, 0.090815, 0.083644, 0.11381, 0.126611, 0.134784, 0.35764, 0.341504, 0.135724]"
Cc1cc(C)c(C)c(C2C[NH+](CC[NH3+])CCO2)c1C,"[-0.362359, 0.09057, -0.236868, 0.09057, -0.362359, 0.052477, -0.366808, -0.094652, 0.146777, -0.125419, 0.008392, -0.090131, 0.010607, -0.445214, -0.093683, 0.027873, -0.303104, 0.052477, -0.366808, 0.115876, 0.115876, 0.115876, 0.107129, 0.115876, 0.115876, 0.115876, 0.116238, 0.116238, 0.116238, 0.066732, 0.137152, 0.137152, 0.333388, 0.14262, 0.14262, 0.117931, 0.117931, 0.406069, 0.406069, 0.406069, 0.13614, 0.13614, 0.090917, 0.090917, 0.116238, 0.116238, 0.116238]"
CC(=CC(=O)OCc1ccccc1)OC(=O)N(C)C,"[-0.445062, 0.440529, -0.449838, 0.670329, -0.632821, -0.296734, 0.031375, 0.061495, -0.148586, -0.09294, -0.102871, -0.09294, -0.148586, -0.308832, 0.679876, -0.652925, -0.128438, -0.219658, -0.219658, 0.152327, 0.152327, 0.152327, 0.179137, 0.084926, 0.084926, 0.1155, 0.105749, 0.107178, 0.105749, 0.1155, 0.116773, 0.116773, 0.116773, 0.116773, 0.116773, 0.116773]"
O1c2c(cccc2)C([NH+]2CCCCC2)/C1=C\C(O)(C)C,"[-0.259861, 0.228786, -0.084163, -0.097566, -0.131254, -0.062384, -0.213844, 0.003073, -0.032196, -0.038994, -0.144176, -0.124288, -0.158936, -0.035631, 0.182296, -0.285183, 0.461731, -0.65786, -0.426067, -0.442325, 0.133095, 0.110827, 0.116012, 0.14828, 0.142281, 0.33537, 0.114399, 0.126034, 0.099718, 0.089531, 0.07617, 0.078759, 0.106546, 0.090743, 0.070389, 0.122903, 0.143861, 0.439069, 0.130336, 0.130041, 0.129888, 0.116234, 0.136974, 0.131381]"
CNC(=O)C1Cc2ccccc2N1C(=O)Nc1c(F)cccc1F,"[-0.172896, -0.366788, 0.528522, -0.693751, 0.017874, -0.198473, 0.035109, -0.139156, -0.122559, -0.088636, -0.201089, 0.145015, -0.233607, 0.645515, -0.651627, -0.417682, 0.007531, 0.231783, -0.135308, -0.249724, -0.04387, -0.249724, 0.231783, -0.135308, 0.108858, 0.108858, 0.108858, 0.365559, 0.093519, 0.118241, 0.118241, 0.123206, 0.105614, 0.112285, 0.132165, 0.329731, 0.153636, 0.124658, 0.153636]"
CC1(C)Oc2ccc(Cl)cc2N=C1N1CC[NH2+]CC1,"[-0.432564, 0.316937, -0.432564, -0.288761, 0.172846, -0.182245, -0.167682, 0.139987, -0.159383, -0.239332, 0.143581, -0.517378, 0.275058, -0.13629, -0.057632, -0.029407, -0.206016, -0.029407, -0.057632, 0.136651, 0.136651, 0.136651, 0.136651, 0.136651, 0.136651, 0.138795, 0.131221, 0.143027, 0.097669, 0.097669, 0.124066, 0.124066, 0.383997, 0.383997, 0.124066, 0.124066, 0.097669, 0.097669]"
CCOc1cc(=O)n2c(c1C(=O)NCc1ccccc1C)CCCC2,"[-0.361363, 0.119972, -0.222609, 0.329041, -0.457366, 0.534763, -0.711226, -0.101587, 0.246188, -0.324255, 0.586921, -0.680547, -0.393994, 0.001924, 0.011612, -0.145987, -0.112346, -0.10011, -0.165069, 0.116036, -0.375049, -0.196211, -0.117035, -0.152801, -0.01742, 0.117288, 0.117288, 0.117288, 0.074829, 0.074829, 0.163596, 0.326018, 0.080076, 0.080076, 0.113085, 0.106673, 0.106165, 0.107071, 0.119007, 0.119007, 0.119007, 0.111715, 0.111715, 0.082376, 0.082376, 0.092152, 0.092152, 0.087365, 0.087365]"
CC1(C)N=C(c2ccc(C3=NC(C)(C)C(=O)O3)cc2)OC1=O,"[-0.393797, 0.23917, -0.393797, -0.532156, 0.414477, 0.001897, -0.088547, -0.088547, 0.001897, 0.414477, -0.532156, 0.23917, -0.393797, -0.393797, 0.576325, -0.510122, -0.305165, -0.088547, -0.088547, -0.305165, 0.576325, -0.510122, 0.137268, 0.137268, 0.137268, 0.137268, 0.137268, 0.137268, 0.128326, 0.128326, 0.137268, 0.137268, 0.137268, 0.137268, 0.137268, 0.137268, 0.128326, 0.128326]"
S(c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1)CC(=O)C,"[-0.039401, 0.371933, -0.469888, 0.347301, -0.21566, -0.13362, 0.268195, -0.149595, -0.257171, -0.026504, -0.257171, 0.268195, -0.149595, -0.406094, 0.621772, -0.698686, -0.383019, -0.286657, 0.613267, -0.553396, -0.488122, 0.133682, 0.133682, 0.148873, 0.1196, 0.148873, 0.157483, 0.390862, 0.150595, 0.150595, 0.163223, 0.163223, 0.163223]"
O=C1CCN(c2cccc(OC(F)(F)F)c2)C1=O,"[-0.485646, 0.427861, -0.293039, -0.022959, -0.108188, 0.208783, -0.212193, -0.036923, -0.24292, 0.307202, -0.389945, 0.97233, -0.258179, -0.258179, -0.258179, -0.275737, 0.396695, -0.578154, 0.16568, 0.16568, 0.106482, 0.106482, 0.136076, 0.126446, 0.144654, 0.155872]"
CC(=O)C(C)[NH+](CCC(=O)[O-])C1CCCCC1C,"[-0.492357, 0.518993, -0.499627, 0.021902, -0.37453, -0.071988, -0.013794, -0.31287, 0.756678, -0.808751, -0.856473, 0.079692, -0.198299, -0.116202, -0.132857, -0.143005, 0.023131, -0.373872, 0.17028, 0.17028, 0.17028, 0.129994, 0.14376, 0.14376, 0.14376, 0.305804, 0.104763, 0.104763, 0.134252, 0.134252, 0.086981, 0.094844, 0.094844, 0.073244, 0.073244, 0.074259, 0.074259, 0.080902, 0.080902, 0.05357, 0.117078, 0.117078, 0.117078]"
CC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1,"[-0.473868, 0.49986, -0.538591, 0.237504, -0.41441, -0.054274, 0.176701, 0.031338, -0.105876, -0.085038, -0.131272, 0.765545, -0.26206, -0.255473, -0.254981, -0.08705, -0.108781, -0.16553, 0.173401, 0.173737, 0.154483, 0.175617, 0.132708, 0.137462, 0.137588, 0.14126]"
Clc1c(N)nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C)c1,"[-0.085736, -0.086504, 0.484569, -0.618074, -0.682625, 0.664824, -0.717541, -0.143651, 0.266034, -0.352292, 0.099794, 0.068649, -0.621948, 0.18329, -0.655257, -0.072809, -0.354636, 0.034474, 0.39199, 0.39199, 0.047265, 0.06405, 0.062836, 0.062836, 0.444327, 0.053536, 0.450224, 0.102917, 0.117783, 0.117783, 0.117783, 0.164119]"
CC(C)(C)OC(=O)CC1(C)CCC2C1C(=O)OC2(C)C,"[-0.434371, 0.45208, -0.434371, -0.434371, -0.341758, 0.682247, -0.616891, -0.359464, 0.227625, -0.402155, -0.191829, -0.1339, -0.085972, -0.225358, 0.653606, -0.621858, -0.382411, 0.379818, -0.428791, -0.428791, 0.126862, 0.126862, 0.126862, 0.126862, 0.126862, 0.126862, 0.126862, 0.126862, 0.126862, 0.129806, 0.129806, 0.118172, 0.118172, 0.118172, 0.088732, 0.088732, 0.085644, 0.085644, 0.086034, 0.143187, 0.132175, 0.132175, 0.132175, 0.132175, 0.132175, 0.132175]"
Cc1nc2scc(-c3cccs3)n2c1C[NH3+],"[-0.397482, 0.205724, -0.577918, 0.220845, 0.0992, -0.26374, 0.147711, -0.051109, -0.13856, -0.115042, -0.178068, 0.076569, -0.064345, -0.019229, 0.019303, -0.43169, 0.138202, 0.138202, 0.138202, 0.205807, 0.143111, 0.133215, 0.168003, 0.107872, 0.107872, 0.395781, 0.395781, 0.395781]"
[O-]C(=O)/C=C(\C=C\[C@@]1(O)C(CO)=CC(=O)CC1(C)C)C,"[-0.847211, 0.753545, -0.814079, -0.360023, 0.178782, -0.136989, -0.187936, 0.245569, -0.586503, 0.094919, 0.088312, -0.613951, -0.315418, 0.547582, -0.618795, -0.323652, 0.162666, -0.385173, -0.391696, -0.37669, 0.14667, 0.106519, 0.125333, 0.415185, 0.084586, 0.093428, 0.436329, 0.141133, 0.127319, 0.14347, 0.108477, 0.112135, 0.119429, 0.124421, 0.113836, 0.121304, 0.124658, 0.122252, 0.120256]"
O=S(=O)(c1ccccc1Cl)N1CCc2nocc2C1,"[-0.62735, 1.133011, -0.62735, -0.170533, -0.073603, -0.086225, -0.043232, -0.148097, 0.157994, -0.103223, -0.285862, -0.013384, -0.191985, 0.204848, -0.366231, -0.045439, 0.002346, -0.069369, -0.011251, 0.134881, 0.12617, 0.12916, 0.148557, 0.096585, 0.096585, 0.127238, 0.127238, 0.178817, 0.099853, 0.099853]"
CCCC(c1cccs1)n1cc(-c2cncnc2)nn1,"[-0.319338, -0.067791, -0.184895, 0.065311, -0.033062, -0.164654, -0.11801, -0.190353, 0.052814, 0.145693, -0.131972, 0.106368, -0.021461, 0.124544, -0.424372, 0.265891, -0.424372, 0.124544, -0.326094, -0.178182, 0.100134, 0.100134, 0.100134, 0.068465, 0.068465, 0.087121, 0.087121, 0.126876, 0.139812, 0.127884, 0.163181, 0.19811, 0.116385, 0.099185, 0.116385]"
O=C(N1N=C(c2ccc(N)cc2)c2c(cc3c(c2)OCO3)C[C@H]1C)C,"[-0.685806, 0.591297, -0.042834, -0.323711, 0.175647, -0.030366, -0.116958, -0.226566, 0.302972, -0.739564, -0.231656, -0.117263, -0.042982, 0.093098, -0.25914, 0.180366, 0.149937, -0.220095, -0.273784, 0.218857, -0.267835, -0.22463, 0.15727, -0.394436, -0.490278, 0.111427, 0.124342, 0.362889, 0.361983, 0.126721, 0.109411, 0.150525, 0.143617, 0.092441, 0.092716, 0.115298, 0.110208, 0.067629, 0.129189, 0.11884, 0.118429, 0.164935, 0.157735, 0.160123]"
Cn1nccc1CSc1nnc(N2CCCC2)n1CC1CCCO1,"[-0.253433, 0.195494, -0.439454, 0.004953, -0.281413, 0.125756, -0.189784, -0.058952, 0.20938, -0.389666, -0.42254, 0.364915, -0.238505, -0.020963, -0.13935, -0.13935, -0.020963, -0.093278, -0.095542, 0.188268, -0.185952, -0.152387, 0.075123, -0.346439, 0.131727, 0.131727, 0.131727, 0.130495, 0.159385, 0.140218, 0.140218, 0.073006, 0.073006, 0.077427, 0.077427, 0.077427, 0.077427, 0.073006, 0.073006, 0.10859, 0.10859, 0.047421, 0.095134, 0.095134, 0.085972, 0.085972, 0.055022, 0.055022]"
CCN(CC(C)(C)O)S(=O)(=O)N1CC(C)CC(C)C1,"[-0.366009, 0.029613, -0.290688, -0.13687, 0.418164, -0.429297, -0.429297, -0.634003, 1.211507, -0.636606, -0.636606, -0.301682, -0.047378, 0.065801, -0.362703, -0.196299, 0.065801, -0.362703, -0.047378, 0.115725, 0.115725, 0.115725, 0.083243, 0.083243, 0.102925, 0.102925, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.124991, 0.385831, 0.075218, 0.075218, 0.057262, 0.108498, 0.108498, 0.108498, 0.082478, 0.082478, 0.057262, 0.108498, 0.108498, 0.108498, 0.075218, 0.075218]"
Clc1c(N[C]2[N][C@@H]3[C](C)[N]N(C)[C@H]3n3c(C)ncc32)c(C)ccc1,"[-0.096187, 0.063372, 0.093191, -0.381958, 0.35685, -0.586135, 0.046836, 0.28097, -0.395735, -0.407952, -0.069866, -0.246027, 0.13683, -0.11924, 0.403326, -0.429286, -0.565524, 0.002268, -0.032376, 0.104758, -0.36621, -0.160823, -0.07758, -0.168543, 0.354421, 0.095275, 0.141518, 0.141518, 0.141518, 0.114236, 0.114236, 0.114236, 0.072686, 0.150857, 0.150857, 0.150857, 0.134953, 0.123943, 0.123943, 0.123943, 0.114854, 0.116752, 0.134441]"
CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2cccc(C)c2)s1,"[-0.30186, -0.240785, 0.646386, -0.591576, -0.408984, 0.342252, -0.2929, -0.145879, -0.087254, 1.129987, -0.585326, -0.585326, -0.2773, -0.206775, 0.188226, -0.19314, -0.078973, -0.174027, 0.178216, -0.372955, -0.242793, 0.124339, 0.108165, 0.108165, 0.108165, 0.135348, 0.135348, 0.385413, 0.121547, 0.121547, 0.121547, 0.127174, 0.111452, 0.115905, 0.120396, 0.120396, 0.120396, 0.115484]"
CC12N=C(I)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.42354, 0.383298, -0.40335, 0.228257, -0.04919, -0.112383, 0.322011, -0.444125, -0.07307, 0.320254, -0.4418, 0.551497, -0.607379, -0.443379, 0.117465, -0.386682, -0.386682, 0.144911, 0.144911, 0.144911, 0.219242, 0.400358, 0.13241, 0.13241, 0.13241, 0.13241, 0.13241, 0.13241]"
CCOC(=O)c1c(Br)nn2cccnc12,"[-0.363413, 0.126495, -0.2936, 0.651409, -0.64606, -0.309628, 0.21319, -0.025648, -0.396355, 0.168255, 0.059367, -0.198269, 0.161379, -0.414346, 0.301677, 0.118339, 0.118339, 0.118339, 0.072548, 0.072548, 0.180325, 0.166015, 0.119092]"
s1nc(OCCCCCC)c(C2=CCC[NH+](C)C2)c1,"[0.200172, -0.549737, 0.393882, -0.229175, 0.072258, -0.172809, -0.121137, -0.125876, -0.07272, -0.330085, -0.076182, 0.040808, -0.143094, -0.146382, -0.038753, 0.045826, -0.239394, -0.0818, -0.197703, 0.067692, 0.0836, 0.085354, 0.080339, 0.070495, 0.069907, 0.068939, 0.067278, 0.060706, 0.061121, 0.096464, 0.096327, 0.094503, 0.123251, 0.094036, 0.119282, 0.113074, 0.115965, 0.348232, 0.140681, 0.135462, 0.14536, 0.124015, 0.121035, 0.188781]"
Cc1nc(N(C)C)sc1C[NH+]1CCOCC12CCC2,"[-0.39226, 0.270331, -0.57437, 0.279599, -0.008271, -0.21284, -0.226947, -0.035742, -0.169555, -0.062007, -0.062013, -0.092427, 0.035944, -0.318595, -0.034501, 0.191494, -0.217819, -0.118449, -0.224473, 0.13454, 0.13454, 0.13454, 0.117734, 0.117734, 0.117734, 0.117734, 0.117734, 0.117734, 0.139941, 0.139941, 0.310884, 0.131837, 0.131837, 0.095014, 0.095014, 0.099011, 0.099011, 0.111963, 0.111963, 0.086268, 0.086268, 0.111963, 0.111963]"
O=C1O[C@]2(C)[C@@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O,"[-0.502269, 0.557472, -0.334995, 0.28515, -0.420657, -0.014279, 0.187825, -0.590916, -0.056106, -0.160026, -0.117855, -0.124946, -0.117855, -0.160026, -0.421575, 0.587076, -0.642555, -0.189029, -0.243265, 0.433237, -0.522553, 0.145333, 0.145333, 0.145333, 0.065572, 0.422791, 0.060886, 0.074453, 0.074453, 0.068671, 0.068671, 0.066173, 0.066173, 0.068671, 0.068671, 0.074453, 0.074453, 0.380486, 0.154257, 0.145514, 0.145514, 0.052281]"
FC1(F)Oc2c(cccc2)N(Cc2ccccc2)C1=O,"[-0.21957, 0.612391, -0.21957, -0.321636, 0.182862, 0.05318, -0.156106, -0.10057, -0.085402, -0.186175, -0.086283, -0.065585, 0.070711, -0.147433, -0.091553, -0.105766, -0.091553, -0.147433, 0.342169, -0.543, 0.130868, 0.119103, 0.117547, 0.152852, 0.117429, 0.117429, 0.112267, 0.109577, 0.107405, 0.109577, 0.112267]"
C=C[C@@]12CC[N@@H+](CC1)[C@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2,"[-0.343957, -0.082403, 0.148758, -0.199061, -0.031447, 0.00157, -0.031447, -0.199061, 0.039675, 0.162811, -0.53784, 0.032472, -0.187973, 0.121126, -0.463626, 0.190741, -0.14165, -0.179366, 0.268004, -0.236107, -0.127612, -0.295234, 0.025916, -0.249045, 0.139125, 0.139125, 0.10122, 0.098661, 0.098661, 0.106023, 0.106023, 0.33881, 0.106023, 0.106023, 0.098661, 0.098661, 0.108771, 0.096638, 0.411116, 0.143573, 0.090231, 0.120236, 0.136489, 0.108452, 0.108452, 0.108452, 0.124275, 0.110529, 0.110529]"
[NH3+]C(CO)c1nsc2ccc(Br)cc12,"[-0.458037, 0.109845, 0.068444, -0.587533, 0.182184, -0.409385, 0.14898, 0.003968, -0.102931, -0.116761, 0.109123, -0.13094, -0.15717, -0.007239, 0.403388, 0.403388, 0.403388, 0.127043, 0.076589, 0.076589, 0.443139, 0.14437, 0.140366, 0.12919]"
ClC1(Cl)C(C[S+](O)CC2C(Cl)(Cl)C2)C1,"[-0.124465, 0.243726, -0.146608, -0.060164, -0.288694, 0.725581, -0.516741, -0.290033, -0.063531, 0.244975, -0.12554, -0.146538, -0.315655, -0.320374, 0.130029, 0.179153, 0.194353, 0.49951, 0.176028, 0.189486, 0.142775, 0.163639, 0.170379, 0.176598, 0.162109]"
O=c1n2c(c3c4c(cccc14)ccc3)=[N+](C)CCC2,"[-0.57573, 0.51831, -0.162407, 0.304891, -0.077788, 0.036279, 0.066563, -0.08745, -0.092316, -0.039158, -0.112131, -0.087075, -0.096297, -0.057898, 0.046967, -0.257447, -0.044815, -0.178163, -0.022895, 0.131921, 0.127284, 0.129355, 0.135553, 0.131917, 0.149452, 0.14233, 0.13809, 0.149886, 0.119423, 0.112146, 0.105017, 0.126096, 0.110382, 0.10971]"
Cc1snnc1C(=O)N1CCc2ccccc2C1,"[-0.369127, 0.094418, 0.18325, -0.228839, -0.132814, -0.040297, 0.490885, -0.657178, -0.133621, -0.022712, -0.183178, 0.060438, -0.157279, -0.100492, -0.107604, -0.147055, 0.029661, -0.045552, 0.152549, 0.152549, 0.152549, 0.082265, 0.082265, 0.107175, 0.107175, 0.113054, 0.10594, 0.107943, 0.11489, 0.09437, 0.09437]"
OCC(O)C(O)Cc1cnc2cc3ccccc3cc2n1,"[-0.612808, 0.05289, 0.138593, -0.627428, 0.215632, -0.614141, -0.286027, 0.272505, 0.055484, -0.375491, 0.155072, -0.198312, 0.076277, -0.145232, -0.089231, -0.089231, -0.145232, 0.077805, -0.204109, 0.168801, -0.426748, 0.438331, 0.068252, 0.068252, 0.053137, 0.414266, 0.059261, 0.434808, 0.117306, 0.117306, 0.11069, 0.127702, 0.120222, 0.111725, 0.111725, 0.120222, 0.127725]"
[NH3+]CC(O)c1nnc(C2C3C=CC(C3)C2C(=O)[O-])o1,"[-0.450927, -0.03071, 0.139129, -0.598546, 0.327437, -0.354974, -0.376031, 0.394669, -0.115945, 0.020439, -0.144957, -0.15497, 0.019135, -0.195743, -0.162066, 0.7095, -0.821113, -0.828665, -0.210604, 0.406421, 0.406421, 0.406421, 0.123105, 0.123105, 0.112067, 0.464717, 0.106344, 0.082044, 0.121065, 0.119241, 0.078742, 0.090223, 0.090223, 0.104806]"
COc1ccc(Br)c(C(=O)C(C)C)c1F,"[-0.130504, -0.212767, 0.15551, -0.18827, -0.126301, 0.07144, -0.101242, -0.179101, 0.481831, -0.515247, -0.007653, -0.342427, -0.357087, 0.168479, -0.121861, 0.1091, 0.108998, 0.11788, 0.147344, 0.141334, 0.097048, 0.112574, 0.122382, 0.110531, 0.12162, 0.11198, 0.104408]"
C[NH+](Cc1cncnc1)C1CN(S(C)(=O)=O)C2CCCOC12,"[-0.257869, 0.016883, -0.102676, -0.008017, 0.105103, -0.422085, 0.275181, -0.421939, 0.113973, 0.033081, -0.069034, -0.361008, 1.281351, -0.563457, -0.664055, -0.659203, 0.088196, -0.185265, -0.158096, 0.076881, -0.336594, 0.115214, 0.153659, 0.153659, 0.153659, 0.318948, 0.155885, 0.155885, 0.138487, 0.103012, 0.138487, 0.138866, 0.105332, 0.105332, 0.219095, 0.219095, 0.219095, 0.074587, 0.092316, 0.092316, 0.083504, 0.083504, 0.060623, 0.060623, 0.077464]"
C[NH+](C)CC(C)(C)Cn1c[nH+]c(-c2ccccc2)c1C1CC1,"[-0.247594, 0.088287, -0.247136, -0.121467, 0.200036, -0.416834, -0.414642, -0.118737, 0.017581, 0.115038, -0.229342, 0.071305, 0.044697, -0.129517, -0.093505, -0.088031, -0.090175, -0.129853, 0.050618, -0.057893, -0.210543, -0.214267, 0.153714, 0.141352, 0.147907, 0.29925, 0.140881, 0.144329, 0.153711, 0.126161, 0.132243, 0.12009, 0.130019, 0.138714, 0.127618, 0.131206, 0.120984, 0.136017, 0.138511, 0.186505, 0.398996, 0.12135, 0.112909, 0.110992, 0.111379, 0.11998, 0.113826, 0.108014, 0.122321, 0.121669, 0.111325]"
Nc1ncnc2c1Sc1nc(Cl)ccc1N2,"[-0.794862, 0.462995, -0.565155, 0.297492, -0.506799, 0.414983, -0.213114, 0.011415, 0.131561, -0.422173, 0.29684, -0.139626, -0.189589, -0.107971, 0.159687, -0.352659, 0.361525, 0.361525, 0.096219, 0.156739, 0.163848, 0.377119]"
C[NH+]1CCOCC1C(=O)OCC1=CCC2CC1C2(C)C,"[-0.255335, 0.083204, -0.105421, 0.03625, -0.325885, 0.013025, -0.088936, 0.59543, -0.549915, -0.264191, 0.026208, 0.037569, -0.18058, -0.132498, -0.024449, -0.211217, -0.07, 0.185362, -0.382135, -0.382135, 0.143708, 0.143708, 0.143708, 0.34523, 0.146717, 0.146717, 0.089873, 0.089873, 0.10279, 0.10279, 0.158537, 0.095837, 0.095837, 0.100053, 0.080448, 0.080448, 0.058931, 0.08354, 0.08354, 0.074511, 0.104809, 0.104809, 0.104809, 0.104809, 0.104809, 0.104809]"
CCn1nc(-c2ccccc2)c(Br)c1C(=O)[O-],"[-0.354414, 0.015789, 0.189157, -0.369637, 0.08916, 0.049018, -0.135009, -0.094234, -0.100913, -0.094234, -0.135009, -0.06058, -0.06987, -0.081778, 0.685527, -0.808039, -0.792655, 0.114984, 0.114984, 0.114984, 0.088505, 0.088505, 0.10923, 0.109893, 0.107511, 0.109893, 0.10923]"
s1c(C(=O)N=[NH+]c2c3c([nH]c2O)cccc3)cc2c1CC[C@@H](C)C2,"[0.049437, -0.142169, 0.51255, -0.587051, -0.28981, 0.088164, -0.009246, -0.059167, 0.18798, -0.338512, 0.477166, -0.440114, -0.173774, -0.063088, -0.10838, -0.083609, -0.133285, 0.049969, 0.030161, -0.154598, -0.151868, 0.080283, -0.365053, -0.187914, 0.326834, 0.414654, 0.509156, 0.153443, 0.116924, 0.120177, 0.097666, 0.149527, 0.101721, 0.102732, 0.07993, 0.085108, 0.051909, 0.103489, 0.10387, 0.10452, 0.095809, 0.094458]"
S=C(N)C1(OC(=O)C)c2ncc(C)cc2CCC1,"[-0.684811, 0.349524, -0.513883, 0.189037, -0.335521, 0.721735, -0.605271, -0.513965, 0.110434, -0.402226, 0.029892, 0.135355, -0.377296, -0.165546, 0.063126, -0.163904, -0.108448, -0.229821, 0.377618, 0.405684, 0.178596, 0.160134, 0.170841, 0.100537, 0.125614, 0.127947, 0.12465, 0.133751, 0.096736, 0.095796, 0.089191, 0.079932, 0.122791, 0.111772]"
Cc1cc(N2CCNC(=O)CC2C)n2nc(C(F)(F)F)nc2n1,"[-0.409425, 0.408436, -0.376577, 0.325558, -0.169093, -0.058847, -0.007224, -0.404047, 0.610902, -0.745689, -0.335436, 0.192062, -0.397714, 0.028664, -0.287017, 0.139393, 0.740853, -0.236153, -0.236153, -0.236153, -0.558888, 0.465685, -0.566636, 0.142336, 0.142336, 0.142336, 0.166823, 0.093334, 0.093334, 0.101756, 0.101756, 0.371079, 0.145116, 0.145116, 0.084955, 0.12774, 0.12774, 0.12774]"
CCc1cc(Cl)c(OC)c(C(=O)NCC2CCC[NH+]2CC)c1O,"[-0.324895, -0.113025, -0.017488, -0.177359, 0.023186, -0.117709, 0.182335, -0.259542, -0.127763, -0.25925, 0.592705, -0.651731, -0.385319, -0.035345, 0.094828, -0.187311, -0.138395, -0.048856, -0.000372, 0.006899, -0.358364, 0.262839, -0.518996, 0.10604, 0.10604, 0.10604, 0.092722, 0.092722, 0.139725, 0.101371, 0.101371, 0.101371, 0.354612, 0.098123, 0.098123, 0.103227, 0.093248, 0.093248, 0.092002, 0.092002, 0.111405, 0.111405, 0.331255, 0.107881, 0.107881, 0.123518, 0.123518, 0.123518, 0.44656]"
O=c1n(C)ncc(/C=C/C(=O)c2ccccc2)c1-c1ccccc1,"[-0.663206, 0.432924, 0.133912, -0.255613, -0.256523, -0.00923, 0.080514, -0.058751, -0.21317, 0.485901, -0.550533, -0.047362, -0.10613, -0.092229, -0.07696, -0.093648, -0.102772, -0.090869, 0.074041, -0.142633, -0.08705, -0.09899, -0.090253, -0.146617, 0.141592, 0.132325, 0.131434, 0.127758, 0.129604, 0.161598, 0.114355, 0.116288, 0.114608, 0.11678, 0.116566, 0.118956, 0.109703, 0.10845, 0.113181, 0.122048]"
Cc1cc(C(OCC(=O)[O-])c2ccccc2)c(C)n1C,"[-0.385728, 0.15132, -0.362709, -0.13592, 0.149225, -0.300047, -0.087602, 0.721683, -0.830891, -0.835124, 0.041342, -0.155258, -0.095192, -0.116807, -0.100935, -0.14634, 0.111022, -0.376363, -0.013746, -0.216575, 0.119543, 0.118261, 0.139346, 0.138939, 0.049324, 0.089004, 0.067335, 0.111054, 0.105816, 0.105962, 0.107926, 0.112289, 0.119424, 0.12047, 0.130603, 0.116637, 0.126202, 0.106511]"
Clc1c(Cl)ccc(C(=O)O[NH+]=C2[C@H](C)C[N@@H+](C)[C@H](C)C2)c1,"[-0.088411, 0.097021, 0.107401, -0.087085, -0.132842, -0.079266, -0.057249, 0.571579, -0.462832, -0.143353, -0.070737, 0.363276, -0.043986, -0.349724, -0.089756, 0.047097, -0.267086, 0.16621, -0.393949, -0.320622, -0.143274, 0.16277, 0.148752, 0.390338, 0.163665, 0.129944, 0.113419, 0.128461, 0.140911, 0.145866, 0.331601, 0.144522, 0.157839, 0.146094, 0.113744, 0.131576, 0.137346, 0.138394, 0.195662, 0.187714, 0.168971]"
OC[C@H]1[N@H+]2[C@]3([C@H](CC[C@H]2CCCC)CCCC3)CC1,"[-0.583133, 0.061103, 0.069633, -0.134545, 0.203904, -0.033966, -0.166654, -0.182962, 0.140611, -0.197433, -0.114441, -0.080042, -0.330256, -0.151332, -0.128441, -0.11431, -0.213433, -0.204483, -0.167364, 0.4392, 0.071302, 0.082329, 0.103569, 0.305157, 0.068374, 0.092375, 0.078975, 0.096381, 0.095216, 0.085623, 0.08334, 0.096838, 0.069338, 0.07624, 0.064645, 0.069284, 0.098761, 0.097462, 0.099733, 0.082063, 0.080321, 0.071554, 0.071738, 0.072602, 0.081333, 0.099934, 0.091527, 0.094895, 0.109676, 0.10003, 0.097727]"
[NH3+]CC(C(=O)[O-])c1cc2ccc(Br)cc2o1,"[-0.43474, 0.050534, -0.228961, 0.727578, -0.799038, -0.820826, 0.225771, -0.301842, 0.012778, -0.102897, -0.174264, 0.120734, -0.146124, -0.251994, 0.218879, -0.208251, 0.388838, 0.388838, 0.388838, 0.105407, 0.105407, 0.132157, 0.173256, 0.128704, 0.133136, 0.16808]"
Nc1nn(-c2ccccc2Br)c2c1OCO2,"[-0.694451, 0.302597, -0.497402, 0.070187, 0.128628, -0.171921, -0.077884, -0.100499, -0.131674, 0.039339, -0.136091, 0.188539, -0.078355, -0.249017, 0.239485, -0.253516, 0.362325, 0.369963, 0.129163, 0.118618, 0.119592, 0.130815, 0.095774, 0.095787]"
CC1C[NH+](Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CC(C)(C)O1,"[-0.404696, 0.241044, -0.130854, -0.003395, 0.01558, 0.011839, -0.262639, 0.216253, -0.078648, -0.223814, -0.223814, -0.055859, -0.225008, 0.787514, -0.246904, -0.246904, -0.246904, 0.476528, -0.58984, -0.150821, 0.375908, -0.436661, -0.436661, -0.379194, 0.127965, 0.127965, 0.127965, 0.052321, 0.131157, 0.131157, 0.313058, 0.162686, 0.162686, 0.108068, 0.127264, 0.127264, 0.127264, 0.127264, 0.175927, 0.1492, 0.1492, 0.13159, 0.13159, 0.13159, 0.13159, 0.13159, 0.13159]"
CCC(c1ccncc1)N(C)S(=O)(=O)c1cccc2nonc12,"[-0.331079, -0.114485, 0.078215, 0.101921, -0.187106, 0.115942, -0.444307, 0.115942, -0.187106, -0.291006, -0.207695, 1.14524, -0.616675, -0.616675, -0.171091, -0.014265, -0.060985, -0.090275, 0.145941, -0.231343, 0.110964, -0.232567, 0.127987, 0.107218, 0.107218, 0.107218, 0.092591, 0.092591, 0.068254, 0.131234, 0.092393, 0.092393, 0.131234, 0.118389, 0.118389, 0.118389, 0.1651, 0.149408, 0.162492]"
Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(C(C)(C)C)cc2n(C)c1=O,"[-0.201401, -0.181957, 0.5422, -0.628532, -0.283847, 0.123456, 0.03684, -0.10181, -0.160212, 0.157807, -0.152198, -0.156196, -0.110488, -0.028508, 0.354119, -0.411814, -0.415272, -0.410638, -0.207388, 0.103351, -0.103024, -0.202037, 0.591441, -0.685465, 0.116747, 0.11791, 0.12278, 0.127324, 0.141791, 0.137755, 0.128562, 0.126755, 0.130149, 0.113272, 0.129335, 0.134289, 0.127001, 0.123346, 0.130838, 0.11649, 0.1437, 0.120223, 0.117821, 0.125485]"
Cc1ccc(C)c(C(C)([NH2+]CC(F)(F)F)C(N)=O)c1,"[-0.374774, 0.166542, -0.14293, -0.15038, 0.135601, -0.386444, -0.061245, 0.156786, -0.430785, -0.226892, -0.227156, 0.769053, -0.241559, -0.241559, -0.241559, 0.573002, -0.651643, -0.650905, -0.209357, 0.121569, 0.121569, 0.121569, 0.117249, 0.113545, 0.127208, 0.127208, 0.127208, 0.157288, 0.157288, 0.157288, 0.352812, 0.352812, 0.181433, 0.181433, 0.395371, 0.395371, 0.127986]"
OCC1N(c2ccccc2)CCN1c1ccccc1,"[-0.615676, 0.045992, 0.13358, -0.238107, 0.183245, -0.200811, -0.081985, -0.140325, -0.081985, -0.200811, -0.040564, -0.040564, -0.238107, 0.183245, -0.200811, -0.081985, -0.140325, -0.081985, -0.200811, 0.390282, 0.073747, 0.073747, 0.078473, 0.114489, 0.106318, 0.104034, 0.106318, 0.114489, 0.082811, 0.082811, 0.082811, 0.082811, 0.114489, 0.106318, 0.104034, 0.106318, 0.114489]"
COC(=O)Oc1ccc(C2NC(=O)c3ccccc3N2)cc1OC,"[-0.125216, -0.275915, 0.787651, -0.638149, -0.310765, 0.13864, -0.167744, -0.138901, 0.033495, 0.271832, -0.45523, 0.573854, -0.726615, -0.183957, -0.06715, -0.155947, -0.045895, -0.22224, 0.247983, -0.449861, -0.260591, 0.172102, -0.203966, -0.131085, 0.127641, 0.116559, 0.115386, 0.145183, 0.103373, 0.071907, 0.381859, 0.105785, 0.108394, 0.107768, 0.134627, 0.347366, 0.13536, 0.108573, 0.107133, 0.116755]"
Nc1cnccc1S(=O)Cc1sccc1Br,"[-0.654539, 0.274868, -0.006865, -0.396954, 0.039869, -0.139449, -0.143606, 0.582879, -0.667839, -0.28784, -0.015809, 0.091003, -0.166404, -0.154539, 0.033567, -0.090958, 0.354322, 0.354322, 0.112695, 0.092744, 0.134946, 0.164191, 0.164191, 0.176411, 0.148794]"
[O-][N+](=O)c1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc2c(N)c1,"[-0.403478, 0.584676, -0.398436, 0.227901, -0.516822, 0.276839, -0.14721, 0.23616, -0.370956, 0.124139, 0.050127, -0.622368, 0.142938, -0.604083, 0.112361, -0.607175, 0.160957, -0.47083, -0.004903, 0.328115, -0.607284, -0.340665, 0.078782, 0.069334, 0.07056, 0.07056, 0.433574, 0.069334, 0.44185, 0.088457, 0.434062, 0.147845, 0.383582, 0.383582, 0.178475]"
COc1cc(C)cc(C)c1-c1c(C(=O)[O-])n[nH]c1C,"[-0.11396, -0.296669, 0.21884, -0.301479, 0.190591, -0.375141, -0.25592, 0.141017, -0.371442, -0.092921, -0.112201, 0.003139, 0.696137, -0.786803, -0.795135, -0.444707, -0.136621, 0.216123, -0.391737, 0.080171, 0.104027, 0.091364, 0.135624, 0.119738, 0.118962, 0.119412, 0.117873, 0.118404, 0.110228, 0.121864, 0.363359, 0.141188, 0.134363, 0.132313]"
C1=[N+](Cc2cnc(-c3ccc4ccccc4c3)nc2)CCC1,"[0.166684, 0.111155, -0.106424, -0.026461, 0.109275, -0.419915, 0.386243, -0.011738, -0.110625, -0.138225, 0.069869, -0.149858, -0.088195, -0.099177, -0.138958, 0.06649, -0.141865, -0.419915, 0.109275, -0.062983, -0.136706, -0.184859, 0.175173, 0.147952, 0.147952, 0.123335, 0.094378, 0.120642, 0.116844, 0.111707, 0.111707, 0.117037, 0.101979, 0.123335, 0.121418, 0.121418, 0.099677, 0.099677, 0.14134, 0.14134]"
Cn1nnc2c1CC[NH+](Cc1ccccc1)C2COCC1CC1,"[-0.261457, 0.19267, -0.237497, -0.311255, 0.035952, 0.067521, -0.197243, -0.031861, -0.032334, -0.107944, 0.068239, -0.148838, -0.085979, -0.099302, -0.089256, -0.15106, 0.04743, 0.008097, -0.332329, 0.05499, -0.037276, -0.239313, -0.243936, 0.144657, 0.144657, 0.144657, 0.133545, 0.133545, 0.125545, 0.125545, 0.335757, 0.135183, 0.135183, 0.128314, 0.108792, 0.110326, 0.108792, 0.128314, 0.138089, 0.096948, 0.096948, 0.058375, 0.058375, 0.085963, 0.113619, 0.113619, 0.113619, 0.113619]"
S1c2c(cc(O)c(O)c2)[C@H]2c3c(cccc3)C[NH2+][C@@H]2C1,"[-0.114539, 0.009067, 0.029032, -0.266212, 0.213409, -0.551465, 0.223919, -0.549407, -0.285768, -0.090938, 0.025717, 0.022649, -0.145884, -0.104604, -0.09563, -0.138953, -0.041137, -0.212806, 0.139101, -0.213712, 0.146414, 0.467261, 0.468802, 0.154331, 0.109387, 0.115589, 0.109709, 0.109852, 0.106972, 0.124257, 0.124287, 0.363285, 0.372448, 0.090133, 0.131326, 0.154107]"
P([O-])([O-])(=O)Cc1c2[nH]c(=O)c(=O)[nH]c2ccc1,"[1.376159, -1.032445, -1.032445, -1.022396, -0.453335, 0.094978, 0.071252, -0.331933, 0.448208, -0.562488, 0.441544, -0.566602, -0.353281, 0.13951, -0.208067, -0.106936, -0.156632, 0.111617, 0.111617, 0.320267, 0.351178, 0.132764, 0.11515, 0.112317]"
CC(O)(CNc1ncccc1F)C[NH+]1CCOCC1,"[-0.449576, 0.355547, -0.608057, -0.087845, -0.38833, 0.273458, -0.480045, 0.093717, -0.157361, -0.164609, 0.1544, -0.131985, -0.155227, 0.016419, -0.085836, 0.041057, -0.353531, 0.041057, -0.085836, 0.133446, 0.133446, 0.133446, 0.429728, 0.0919, 0.0919, 0.314736, 0.091615, 0.127995, 0.159578, 0.133837, 0.133837, 0.324145, 0.133136, 0.133136, 0.085108, 0.085108, 0.085108, 0.085108, 0.133136, 0.133136]"
CSc1c(C(C)=O)c(C)nc2sc(C#N)c(N)c12,"[-0.354968, -0.002375, 0.075114, -0.179322, 0.555852, -0.50599, -0.535211, 0.338842, -0.4128, -0.424457, 0.189594, 0.020538, -0.220062, 0.359699, -0.576313, 0.295322, -0.589725, -0.111961, 0.148544, 0.148544, 0.148544, 0.165116, 0.165116, 0.165116, 0.143971, 0.143971, 0.143971, 0.352666, 0.352666]"
CC(C)N1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.391732, 0.236405, -0.391732, -0.289076, 0.528504, -0.643205, -0.151871, -0.063386, -0.192818, -0.055009, 0.111561, -0.38143, 0.32071, -0.07068, -0.146225, -0.113478, -0.113478, -0.146225, -0.130518, 0.173181, -0.598797, 0.119666, 0.119666, 0.119666, 0.060335, 0.119666, 0.119666, 0.119666, 0.121635, 0.087378, 0.101181, 0.101181, 0.086923, 0.072616, 0.077769, 0.076417, 0.076417, 0.065734, 0.065734, 0.065734, 0.065734, 0.076417, 0.076417, 0.114144, 0.064658, 0.334876]"
CN(C)c1cccc(F)c1C(CC(=O)[O-])C1CC1,"[-0.222786, -0.182684, -0.222786, 0.148511, -0.203877, -0.062102, -0.244796, 0.254547, -0.149693, -0.110912, 0.027029, -0.319672, 0.748874, -0.810292, -0.866691, -0.024122, -0.242105, -0.242105, 0.097137, 0.097137, 0.097137, 0.097137, 0.097137, 0.097137, 0.107153, 0.113219, 0.141435, 0.056755, 0.108876, 0.108876, 0.077589, 0.107234, 0.107234, 0.107234, 0.107234]"
COCCS(=O)(=O)N1CCCc2c(F)ccc(C)c21,"[-0.133675, -0.284868, 0.089667, -0.378596, 1.196154, -0.626704, -0.626704, -0.321321, -0.015129, -0.153553, -0.142602, -0.083462, 0.240052, -0.156759, -0.230305, -0.124822, 0.074228, -0.366423, 0.078265, 0.09783, 0.09783, 0.09783, 0.066628, 0.066628, 0.175045, 0.175045, 0.09652, 0.09652, 0.089663, 0.089663, 0.096925, 0.096925, 0.149137, 0.122633, 0.117245, 0.117245, 0.117245]"
NC1=NS(=O)(=O)N(CCc2ccccc2)C(=O)C1,"[-0.620798, 0.595301, -0.699515, 1.287248, -0.610932, -0.610932, -0.335702, 0.004212, -0.200735, 0.10745, -0.156615, -0.098453, -0.112459, -0.098453, -0.156615, 0.603801, -0.606243, -0.426236, 0.406025, 0.406025, 0.094734, 0.094734, 0.096201, 0.096201, 0.110976, 0.105373, 0.106288, 0.105373, 0.110976, 0.201388, 0.201388]"
COC(=O)C1=C(C)N=C(C(=O)C(C)OC(=O)c2cccn2C)C1C,"[-0.129644, -0.240814, 0.61904, -0.61584, -0.225124, 0.321224, -0.409515, -0.41644, 0.171925, 0.382096, -0.435956, 0.13629, -0.386406, -0.298511, 0.563324, -0.607063, -0.09187, -0.17783, -0.210962, -0.059156, 0.11109, -0.235445, -0.002899, -0.350196, 0.112471, 0.112471, 0.112471, 0.143409, 0.143409, 0.143409, 0.100498, 0.137399, 0.137399, 0.137399, 0.146731, 0.13828, 0.143337, 0.123163, 0.123163, 0.123163, 0.13722, 0.124432, 0.124432, 0.124432]"
Cc1nc(Nc2ncnc(N3CCCCC3C)c2N)sc1C,"[-0.374992, 0.196749, -0.606737, 0.337615, -0.361742, 0.276928, -0.311448, 0.243448, -0.508019, 0.282718, -0.114347, -0.020144, -0.152057, -0.109437, -0.179667, 0.170635, -0.384422, 0.000378, -0.671199, -0.084906, -0.098983, -0.323638, 0.11756, 0.11756, 0.11756, 0.383829, 0.095282, 0.070109, 0.070109, 0.079091, 0.079091, 0.067606, 0.067606, 0.082214, 0.082214, 0.04194, 0.111559, 0.111559, 0.111559, 0.324936, 0.324936, 0.112314, 0.112314, 0.112314]"
COC1(C(C)(C)O)C(=O)N(C)c2c(O)cccc21,"[-0.116181, -0.283038, 0.075161, 0.385993, -0.434123, -0.434123, -0.633226, 0.464075, -0.614303, -0.088455, -0.197866, 0.015042, 0.254582, -0.532033, -0.234895, -0.096098, -0.138066, -0.059225, 0.097952, 0.097952, 0.097952, 0.124459, 0.124459, 0.124459, 0.124459, 0.124459, 0.124459, 0.437839, 0.116191, 0.116191, 0.116191, 0.469471, 0.144074, 0.111554, 0.114654]"
O=C1CN=C(c2ccccc2)c2csc(Cl)c2N1,"[-0.671426, 0.608372, -0.124455, -0.410591, 0.238677, 0.01365, -0.118261, -0.094878, -0.08758, -0.094878, -0.118261, -0.065956, -0.193319, 0.146138, -0.069239, -0.033828, 0.134584, -0.386514, 0.117524, 0.117524, 0.10778, 0.111744, 0.110137, 0.111744, 0.10778, 0.183525, 0.360008]"
Brc1ccc(C2[NH2+]CCc3occc32)cc1,"[-0.141349, 0.116733, -0.137593, -0.114333, 0.033283, 0.108195, -0.232141, 0.008618, -0.222853, 0.1769, -0.176166, 0.016074, -0.236606, -0.104029, -0.114333, -0.137593, 0.134551, 0.125203, 0.124656, 0.374767, 0.374767, 0.111156, 0.111156, 0.124564, 0.124564, 0.132412, 0.15964, 0.125203, 0.134551]"
S1C(NC23C4CC(C2)CC(C3)C4)=NC(=O)C12CCCC2,"[-0.090521, 0.420415, -0.347857, 0.253113, -0.037229, -0.19428, 0.040734, -0.256948, -0.189159, 0.043046, -0.25844, -0.193862, -0.674499, 0.571518, -0.651487, 0.044753, -0.166688, -0.113343, -0.113165, -0.166484, 0.363827, 0.080956, 0.082168, 0.080067, 0.060373, 0.096871, 0.084568, 0.079759, 0.078116, 0.05838, 0.098493, 0.085777, 0.08187, 0.079443, 0.095826, 0.092388, 0.069686, 0.077483, 0.070644, 0.075276, 0.095786, 0.092626]"
O=C1OC2C3C(O)(C)CCC(O)C3(C)CCC2C1C,"[-0.631707, 0.635455, -0.339264, 0.152661, -0.161041, 0.387916, -0.665912, -0.436361, -0.216909, -0.19702, 0.210842, -0.640563, 0.114914, -0.386809, -0.174874, -0.148789, -0.058876, -0.098866, -0.334365, 0.063923, 0.081245, 0.424705, 0.124636, 0.129225, 0.127437, 0.082541, 0.092072, 0.086723, 0.091412, 0.027971, 0.4349, 0.114625, 0.1098, 0.112702, 0.076415, 0.08122, 0.088897, 0.082948, 0.080489, 0.113509, 0.11869, 0.125772, 0.117712]"
Cc1ccc2nc(-c3ccccc3)c(C(=O)[O-])c(NCCO)c2c1,"[-0.373633, 0.155814, -0.134725, -0.165858, 0.221601, -0.544319, 0.252057, 0.037963, -0.139984, -0.097446, -0.108671, -0.097446, -0.139984, -0.267995, 0.705783, -0.790556, -0.801131, 0.231544, -0.3818, -0.021804, 0.105865, -0.645712, -0.060941, -0.18495, 0.12071, 0.12071, 0.12071, 0.119176, 0.114637, 0.113832, 0.110098, 0.107946, 0.110098, 0.113832, 0.282133, 0.078122, 0.078122, 0.060319, 0.060319, 0.438637, 0.096927]"
FC(F)(F)[C@]1(C(=O)NC)OCCC/C(=C/CCO)C1,"[-0.238364, 0.699355, -0.238364, -0.238364, 0.006371, 0.496765, -0.65321, -0.321833, -0.151458, -0.29374, 0.076437, -0.151323, -0.17166, 0.089256, -0.182326, -0.155926, 0.140744, -0.658366, -0.236736, 0.335282, 0.107603, 0.107603, 0.107603, 0.068047, 0.068047, 0.08201, 0.08201, 0.084893, 0.084893, 0.098405, 0.087746, 0.087746, 0.047369, 0.047369, 0.442616, 0.121751, 0.121751]"
Cc1c(N)c2c(c(C)c1Cl)N(C)C(=O)C(C)CO2,"[-0.35663, -0.002392, 0.15443, -0.68714, 0.048456, 0.022128, 0.004433, -0.359028, 0.032893, -0.114212, -0.130965, -0.209885, 0.519755, -0.641632, -0.090635, -0.340634, 0.048755, -0.288122, 0.12353, 0.12353, 0.12353, 0.347257, 0.347257, 0.120868, 0.120868, 0.120868, 0.118122, 0.118122, 0.118122, 0.098828, 0.115087, 0.115087, 0.115087, 0.082129, 0.082129]"
OCc1c(Cl)cccc1-n1ncc2ccccc12,"[-0.619149, 0.103319, -0.062223, 0.123121, -0.126776, -0.165966, -0.054002, -0.171535, 0.116371, 0.074307, -0.350314, -0.027627, -0.023123, -0.114337, -0.124772, -0.077853, -0.176004, 0.102028, 0.44098, 0.059062, 0.059062, 0.137279, 0.127663, 0.128343, 0.144756, 0.124253, 0.110932, 0.114325, 0.127883]"
Brc1ccc(Nc2cnns2)cc1,"[-0.144488, 0.104289, -0.124097, -0.159956, 0.21041, -0.332305, 0.189687, -0.171695, -0.142431, -0.318022, 0.082987, -0.159956, -0.124097, 0.1364, 0.140958, 0.375729, 0.159229, 0.140958, 0.1364]"
CS(=O)(=O)n1nccc1C=Cc1cccs1,"[-0.564702, 1.267324, -0.592067, -0.592067, -0.109578, -0.379189, 0.042195, -0.270852, 0.190864, -0.193899, -0.086931, 0.018188, -0.161784, -0.122456, -0.184769, 0.057309, 0.22751, 0.22751, 0.22751, 0.140079, 0.168196, 0.125859, 0.131679, 0.13769, 0.132764, 0.163621]"
CC(C)(C)OC(=O)NCc1c[nH+]c(C(=O)[O-])c(N)c1,"[-0.432076, 0.455711, -0.432076, -0.432076, -0.384024, 0.741262, -0.653077, -0.492238, 0.000449, 0.058635, 0.020777, -0.114121, -0.048874, 0.651602, -0.749655, -0.793183, 0.288968, -0.607326, -0.186853, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.125405, 0.363041, 0.100093, 0.100093, 0.137483, 0.379452, 0.363399, 0.363399, 0.172576]"
CCC(NC(=O)c1cc2c(s1)CCOC2)C(O)C(F)(F)F,"[-0.320182, -0.134693, 0.121933, -0.41843, 0.560751, -0.670499, -0.13798, -0.164289, -0.008292, 0.010136, 0.043868, -0.198335, 0.077057, -0.349793, 0.048342, 0.004495, -0.580085, 0.732889, -0.251456, -0.251456, -0.251456, 0.103448, 0.103448, 0.103448, 0.08897, 0.08897, 0.070859, 0.347344, 0.159849, 0.110702, 0.110702, 0.069975, 0.069975, 0.078319, 0.078319, 0.107892, 0.445252]"
COc1c(C#N)ccc2[nH]nc(I)c12,"[-0.122589, -0.263476, 0.248119, -0.097734, 0.34337, -0.526307, -0.081246, -0.188016, 0.204729, -0.124899, -0.30718, 0.10153, -0.022125, -0.157878, 0.104503, 0.104503, 0.104503, 0.143272, 0.159579, 0.377341]"
CCn1c(SCC2CCOCO2)nnc1N1CCOCC1,"[-0.36108, 0.037726, -0.09895, 0.212733, -0.055532, -0.235633, 0.205974, -0.244738, 0.087788, -0.393591, 0.23427, -0.352431, -0.396304, -0.410702, 0.36784, -0.223859, -0.064275, 0.046368, -0.344441, 0.044882, -0.073498, 0.120488, 0.120488, 0.120488, 0.093021, 0.093021, 0.136689, 0.136689, 0.050177, 0.112226, 0.112226, 0.067165, 0.067165, 0.060666, 0.060666, 0.089691, 0.089691, 0.076878, 0.076878, 0.076878, 0.076878, 0.089691, 0.089691]"
CCCn1ccc(NS(=O)(=O)c2ccccc2)c1CO,"[-0.326101, -0.102206, -0.03574, 0.01441, -0.094808, -0.357261, 0.13052, -0.528872, 1.218433, -0.645447, -0.645447, -0.130001, -0.077734, -0.088782, -0.052376, -0.088782, -0.077734, -0.053912, 0.096673, -0.637789, 0.103574, 0.103574, 0.103574, 0.074604, 0.074604, 0.084809, 0.084809, 0.136713, 0.140099, 0.375555, 0.129451, 0.126885, 0.116242, 0.126885, 0.129451, 0.069623, 0.069623, 0.432883]"
S1C=CC(C(=O)/C=C(\O)C([O-])=O)C1Cc1ccccc1,"[-0.133554, -0.146096, -0.149374, -0.094816, 0.490298, -0.515633, -0.41597, 0.280569, -0.474473, 0.645058, -0.784494, -0.78136, 0.030252, -0.209206, 0.110599, -0.157265, -0.093974, -0.114973, -0.095881, -0.15821, 0.162818, 0.124094, 0.109037, 0.150877, 0.418826, 0.068942, 0.104111, 0.096836, 0.1125, 0.105297, 0.103687, 0.106176, 0.1053]"
CC(=O)c1cc(Br)c(N2CCCC([NH3+])C2)o1,"[-0.461937, 0.492233, -0.616684, 0.039001, -0.180674, -0.098074, -0.054483, 0.299021, -0.150939, -0.026353, -0.139746, -0.194905, 0.187708, -0.471899, -0.096351, -0.198284, 0.152859, 0.152859, 0.152859, 0.185861, 0.084626, 0.084626, 0.09117, 0.09117, 0.09755, 0.09755, 0.084978, 0.39901, 0.39901, 0.39901, 0.099615, 0.099615]"
O=C(Cn1ccccc1=O)NS(=O)(=O)N1CCCc2ccccc21,"[-0.596262, 0.64174, -0.187227, -0.052442, 0.042142, -0.210579, 0.010592, -0.289478, 0.514604, -0.716061, -0.582105, 1.277831, -0.59315, -0.571186, -0.299578, -0.009294, -0.140427, -0.161916, 0.035066, -0.153366, -0.113551, -0.098913, -0.183626, 0.139223, 0.175374, 0.153894, 0.14298, 0.136564, 0.129641, 0.147541, 0.405392, 0.082486, 0.083654, 0.088249, 0.103111, 0.091856, 0.09712, 0.115682, 0.10714, 0.109884, 0.127395]"
Cc1cc(NC(=O)Cn2c(=O)cc(C)n3c(C)nnc23)[nH]n1,"[-0.382027, 0.275558, -0.425056, 0.342244, -0.430435, 0.582427, -0.593886, -0.172531, -0.14681, 0.556789, -0.621535, -0.394753, 0.360974, -0.425954, -0.15931, 0.376402, -0.43448, -0.383686, -0.430441, 0.379297, -0.177439, -0.47315, 0.129347, 0.129347, 0.129347, 0.161782, 0.386929, 0.159313, 0.159313, 0.190219, 0.161465, 0.161465, 0.161465, 0.158732, 0.158732, 0.158732, 0.371612]"
Cc1ccc2[nH]c(COC3C[NH2+]CC3F)nc2c1,"[-0.369374, 0.147648, -0.171181, -0.185595, 0.140572, -0.331239, 0.349415, -0.038559, -0.296828, 0.112769, -0.08011, -0.174494, -0.099175, 0.181823, -0.218932, -0.616195, 0.153247, -0.237594, 0.115807, 0.115807, 0.115807, 0.109861, 0.129949, 0.370246, 0.108226, 0.108226, 0.087171, 0.1257, 0.1257, 0.374718, 0.374718, 0.135617, 0.135617, 0.072143, 0.128489]"
Cc1csc(C2CCCCN2C(=O)C2Oc3ccccc3C2C)n1,"[-0.393031, 0.287469, -0.303943, 0.056703, 0.158427, 0.077214, -0.165137, -0.115848, -0.145357, -0.023538, -0.182849, 0.478711, -0.63583, 0.067633, -0.279203, 0.216111, -0.222818, -0.085539, -0.143024, -0.122121, -0.038857, 0.011593, -0.353164, -0.458887, 0.130797, 0.130797, 0.130797, 0.188084, 0.096042, 0.092629, 0.092629, 0.075943, 0.075943, 0.082582, 0.082582, 0.082081, 0.082081, 0.091892, 0.136046, 0.106611, 0.105452, 0.11494, 0.078007, 0.113118, 0.113118, 0.113118]"
O=C1N(C)c2c(nccc2C)N(C2CC2)c2ncccc21,"[-0.643628, 0.515938, -0.110424, -0.21079, -0.022233, 0.27178, -0.425061, 0.111393, -0.215539, 0.156056, -0.376283, -0.251282, 0.096094, -0.248287, -0.248287, 0.330978, -0.424089, 0.130349, -0.163959, -0.01453, -0.176643, 0.122287, 0.122287, 0.122287, 0.094223, 0.136797, 0.133998, 0.133998, 0.133998, 0.054017, 0.124743, 0.124743, 0.124743, 0.124743, 0.099372, 0.136929, 0.129284]"
O=C(N)c1cc2nc(C3=CC(C)(C)N(O)C(C)(C)C3)[nH]c2cc1,"[-0.743305, 0.632317, -0.702264, -0.074598, -0.17529, 0.147486, -0.5697, 0.342246, 0.000849, -0.173445, 0.288213, -0.405994, -0.405994, -0.131032, -0.47496, 0.280729, -0.408253, -0.408253, -0.224294, -0.340217, 0.163032, -0.18219, -0.12176, 0.396778, 0.396778, 0.131305, 0.136524, 0.116849, 0.116849, 0.116849, 0.116849, 0.116849, 0.116849, 0.406508, 0.115265, 0.115265, 0.115265, 0.115265, 0.115265, 0.115265, 0.096739, 0.096739, 0.374274, 0.139438, 0.118913]"
O=C([O-])c1cc(I)c2c(c1)=NCC=2,"[-0.794164, 0.686122, -0.812842, 0.004318, -0.143904, 0.04124, -0.095276, -0.025975, 0.265109, -0.168514, -0.520907, -0.023863, -0.089828, 0.126496, 0.129636, 0.142883, 0.142883, 0.136588]"
O=C(Nc1c(N2CCCC2)c2ccccc2oc1=O)c1ccco1,"[-0.665847, 0.504342, -0.373101, -0.123843, 0.172157, -0.003796, -0.025476, -0.134623, -0.138065, -0.035614, -0.104549, -0.098652, -0.123346, -0.058455, -0.210967, 0.259195, -0.298641, 0.528032, -0.678738, 0.040138, -0.160556, -0.200577, 0.060186, -0.135644, 0.351881, 0.078914, 0.08513, 0.090161, 0.081946, 0.083226, 0.092476, 0.091285, 0.088366, 0.122847, 0.116775, 0.116847, 0.146824, 0.162313, 0.157766, 0.139681]"
CCC([NH3+])c1ccn(-c2cccc(Br)c2)n1,"[-0.320315, -0.135504, 0.1453, -0.459215, 0.138588, -0.271159, -0.06924, 0.148697, 0.167214, -0.175815, -0.052514, -0.166307, 0.135942, -0.135562, -0.239749, -0.375945, 0.105846, 0.105846, 0.105846, 0.090857, 0.090857, 0.106264, 0.394482, 0.394482, 0.394482, 0.161217, 0.174633, 0.118424, 0.127494, 0.132846, 0.162007]"
O=C([O-])C1CCCCCC1n1ccc(C(F)(F)F)n1,"[-0.795838, 0.706358, -0.839529, -0.163559, -0.129271, -0.120865, -0.126544, -0.108289, -0.173222, 0.076669, 0.171389, -0.066121, -0.230396, -0.048961, 0.762839, -0.254173, -0.254173, -0.254173, -0.379255, 0.09244, 0.076233, 0.076233, 0.069459, 0.069459, 0.065422, 0.065422, 0.071439, 0.071439, 0.082757, 0.082757, 0.072565, 0.160955, 0.170534]"
O=c1c2ccccc2nnn1C1CC[NH+](Cc2ccc(F)cc2)CC1,"[-0.599926, 0.479112, -0.102901, -0.076262, -0.070324, -0.050225, -0.138677, 0.185038, -0.295194, -0.008867, -0.031903, 0.106727, -0.210641, -0.024787, -0.010846, -0.100353, 0.040322, -0.112268, -0.229771, 0.302243, -0.170201, -0.229771, -0.112268, -0.024787, -0.210641, 0.124154, 0.124518, 0.128738, 0.136803, 0.095814, 0.117093, 0.117093, 0.112384, 0.112384, 0.336433, 0.130344, 0.130344, 0.135284, 0.150772, 0.150772, 0.135284, 0.112384, 0.112384, 0.117093, 0.117093]"
S1C(c2ccccc2)(CCC#CC[NH+](CC)CC)SCCC1,"[-0.194924, 0.106107, 0.048078, -0.133283, -0.09519, -0.108635, -0.088307, -0.136702, -0.160301, -0.090005, -0.047669, -0.175008, 0.000947, -0.028045, 0.008022, -0.361881, 0.00575, -0.359597, -0.19302, -0.118969, -0.106543, -0.119201, 0.090948, 0.108802, 0.10631, 0.106901, 0.096301, 0.109053, 0.104032, 0.104402, 0.095606, 0.154371, 0.140808, 0.318914, 0.097608, 0.120389, 0.12603, 0.133741, 0.119001, 0.1061, 0.119616, 0.120635, 0.125156, 0.132755, 0.117602, 0.096746, 0.100739, 0.083084, 0.11168, 0.101048]"
O=C(c1c(-c2cccs2)cn[nH]c1=O)N1CC[NH2+]CC1,"[-0.629473, 0.508067, -0.220198, 0.100235, -0.040631, -0.145942, -0.112856, -0.167575, 0.104256, -0.022828, -0.178001, -0.172403, 0.525432, -0.672739, -0.156798, -0.058879, -0.032493, -0.205556, -0.031651, -0.06617, 0.143686, 0.145479, 0.184661, 0.134596, 0.375581, 0.119562, 0.119562, 0.111137, 0.111137, 0.384703, 0.384703, 0.111137, 0.111137, 0.119562, 0.119562]"
COC(=O)C1(N(C)C(=O)c2oc(C)cc2C)CCCCC1,"[-0.13259, -0.221866, 0.559246, -0.595428, 0.102876, -0.161277, -0.224896, 0.455021, -0.61764, -0.032892, -0.188294, 0.318574, -0.415763, -0.350006, 0.125221, -0.354918, -0.186025, -0.116761, -0.123121, -0.116761, -0.186025, 0.114702, 0.114702, 0.114702, 0.113401, 0.113401, 0.113401, 0.142591, 0.142591, 0.142591, 0.169215, 0.124879, 0.124879, 0.124879, 0.096146, 0.096146, 0.072902, 0.072902, 0.065599, 0.065599, 0.072902, 0.072902, 0.096146, 0.096146]"
O=C([O-])C1([NH2+]C(CO)Cc2ccccc2)CCCC1,"[-0.773629, 0.653993, -0.791159, 0.13306, -0.286947, 0.124281, 0.061551, -0.573057, -0.236803, 0.102673, -0.154788, -0.091935, -0.110954, -0.091935, -0.154788, -0.192003, -0.118401, -0.118401, -0.192003, 0.340499, 0.340499, 0.063895, 0.072308, 0.072308, 0.444637, 0.11222, 0.11222, 0.109489, 0.107852, 0.105214, 0.107852, 0.109489, 0.105045, 0.105045, 0.073145, 0.073145, 0.073145, 0.073145, 0.105045, 0.105045]"
[NH+]1=C(NCCC2CCCCC2)Nc2c(cccc2)C1C,"[-0.43348, 0.553394, -0.401371, 0.030253, -0.187453, 0.035777, -0.160864, -0.121175, -0.123683, -0.123857, -0.157731, -0.413175, 0.19609, -0.058371, -0.126815, -0.120429, -0.087619, -0.198973, 0.213923, -0.402843, 0.358112, 0.366456, 0.075237, 0.081418, 0.085235, 0.086093, 0.049423, 0.072044, 0.067982, 0.063324, 0.065273, 0.065825, 0.062231, 0.065934, 0.06283, 0.06671, 0.070751, 0.385764, 0.121701, 0.110622, 0.113771, 0.141689, 0.07617, 0.126167, 0.125451, 0.122192]"
COC(=O)c1ccc(SCCC(=O)CO)cc1,"[-0.128957, -0.244569, 0.597644, -0.621938, -0.091878, -0.070968, -0.135846, 0.090957, -0.132319, -0.122148, -0.258974, 0.506325, -0.503784, -0.019476, -0.609898, -0.135846, -0.070968, 0.113125, 0.113125, 0.113125, 0.119673, 0.127871, 0.104338, 0.104338, 0.140984, 0.140984, 0.105001, 0.105001, 0.41753, 0.127871, 0.119673]"
CC(Cn1cncn1)C(=O)NC1CC(=O)Nc2ccccc21,"[-0.341543, -0.081795, -0.081183, 0.169421, 0.111422, -0.521336, 0.16584, -0.407488, 0.572606, -0.66562, -0.432354, 0.174829, -0.336948, 0.632515, -0.706461, -0.409041, 0.194792, -0.202745, -0.086744, -0.123659, -0.119926, -0.059083, 0.117043, 0.117043, 0.117043, 0.107312, 0.108691, 0.108691, 0.171119, 0.143893, 0.356356, 0.07691, 0.148566, 0.148566, 0.372493, 0.136508, 0.109039, 0.109013, 0.106213]"
Cc1csc(C(C#N)C(=O)c2cnc3ccccn23)n1,"[-0.390785, 0.292795, -0.284646, 0.078357, 0.18512, -0.182751, 0.34795, -0.486006, 0.414443, -0.500249, -0.094418, 0.055709, -0.518437, 0.315573, -0.193244, -0.030337, -0.152523, 0.022837, 0.048632, -0.44804, 0.132071, 0.132071, 0.132071, 0.189437, 0.20118, 0.162381, 0.158575, 0.131073, 0.146311, 0.13485]"
O=C1NCCCC12CCCN(Cc1ccccc1)C2=O,"[-0.728935, 0.553022, -0.375714, 0.034497, -0.153483, -0.157742, -0.076667, -0.157742, -0.146849, -0.01782, -0.140178, -0.063574, 0.071251, -0.145242, -0.093438, -0.105902, -0.093438, -0.145242, 0.490026, -0.680192, 0.356645, 0.072431, 0.072431, 0.091801, 0.091801, 0.09187, 0.09187, 0.09187, 0.09187, 0.09406, 0.09406, 0.079031, 0.079031, 0.097744, 0.097744, 0.109276, 0.107924, 0.104709, 0.107924, 0.109276]"
Clc1c(=O)n(Cc2c3c(ccc2)cccc3)ncc1C(C#N)C#N,"[-0.004379, -0.01105, 0.439163, -0.607135, 0.064008, -0.092785, 0.035065, 0.021786, 0.066527, -0.152776, -0.083621, -0.153297, -0.140458, -0.099734, -0.092944, -0.14826, -0.203251, -0.014726, 0.032671, -0.062463, 0.326225, -0.423276, 0.328608, -0.423156, 0.119952, 0.12643, 0.115528, 0.109704, 0.109475, 0.112463, 0.110992, 0.111431, 0.11488, 0.158871, 0.209531]"
Fc1c(OCc2ccccc2)c(C2C([NH3+])C2)ccc1,"[-0.144467, 0.199232, 0.075479, -0.289282, 0.015893, 0.051661, -0.135079, -0.08214, -0.093581, -0.090606, -0.135408, 0.025125, -0.090622, 0.12714, -0.436835, -0.29062, -0.168476, -0.074477, -0.232897, 0.076511, 0.091242, 0.104992, 0.104438, 0.10518, 0.106283, 0.112916, 0.098728, 0.11301, 0.402463, 0.391141, 0.400852, 0.138434, 0.139711, 0.118594, 0.116716, 0.14875]"
CCC(C(=O)N1CCCC1)n1c2ccccc2c2nc(=O)cc(C)n12,"[-0.330713, -0.119774, -0.029501, 0.47058, -0.629158, -0.157188, -0.016586, -0.134146, -0.134146, -0.016586, -0.102499, 0.13817, -0.157718, -0.053112, -0.104818, -0.070159, -0.093021, 0.349037, -0.584801, 0.615593, -0.727815, -0.390329, 0.317274, -0.412857, -0.034388, 0.109459, 0.109459, 0.109459, 0.093105, 0.093105, 0.098236, 0.07727, 0.07727, 0.085159, 0.085159, 0.085159, 0.085159, 0.07727, 0.07727, 0.131701, 0.122998, 0.118223, 0.124192, 0.175584, 0.157808, 0.157808, 0.157808]"
Cc1cnc(Cn2ccnc2C(C)(C)C[NH+]2CCOCC2)cn1,"[-0.413582, 0.289697, -0.00014, -0.30039, 0.181258, -0.107554, 0.006291, -0.141145, -0.048954, -0.528176, 0.243032, 0.161524, -0.404969, -0.404969, -0.099567, 0.053306, -0.097769, 0.035338, -0.333935, 0.035338, -0.097769, 0.017178, -0.386698, 0.138927, 0.138927, 0.138927, 0.115293, 0.123135, 0.123135, 0.15214, 0.127274, 0.123726, 0.123726, 0.123726, 0.123726, 0.123726, 0.123726, 0.105198, 0.105198, 0.334435, 0.129927, 0.129927, 0.088507, 0.088507, 0.088507, 0.088507, 0.129927, 0.129927, 0.123973]"
Cc1nc(-c2ncc(C(=O)[O-])n2C)oc1C(C)(C)C,"[-0.370446, 0.165958, -0.497389, 0.300063, 0.172272, -0.506133, -0.017516, -0.064719, 0.674178, -0.786248, -0.820939, 0.076209, -0.225506, -0.189057, 0.09779, 0.220211, -0.380262, -0.380262, -0.380262, 0.129665, 0.129665, 0.129665, 0.13519, 0.121173, 0.121173, 0.121173, 0.113817, 0.113817, 0.113817, 0.113817, 0.113817, 0.113817, 0.113817, 0.113817, 0.113817]"
c1ccc(-n2cc(CSc3ncnc4sccc34)cn2)cc1,"[-0.115877, -0.077599, -0.18101, 0.142896, 0.16041, -0.127338, 0.007639, -0.157418, -0.060818, 0.220028, -0.430382, 0.274583, -0.466, 0.1927, 0.061274, -0.147034, -0.141117, -0.060852, -0.04089, -0.379513, -0.18101, -0.077599, 0.109229, 0.11429, 0.125411, 0.178764, 0.124374, 0.124374, 0.099636, 0.18142, 0.144541, 0.143186, 0.125411, 0.11429]"
CC(NC(=O)c1cccs1)C(=O)n1ncc(C#N)c1N,"[-0.373429, 0.099177, -0.41403, 0.580642, -0.656323, -0.142156, -0.126716, -0.114555, -0.178886, 0.101744, 0.496905, -0.493897, -0.048921, -0.347164, 0.049264, -0.232523, 0.37385, -0.584649, 0.39153, -0.60574, 0.131088, 0.131088, 0.131088, 0.085181, 0.346591, 0.143902, 0.137713, 0.170184, 0.16612, 0.391461, 0.391461]"
Clc1c([S+](O)c2ccccc2)sc(S(=O)(=O)N)c1,"[-0.019684, 0.159706, -0.245114, 0.686195, -0.49518, -0.065107, -0.109237, -0.067384, -0.062019, -0.078093, -0.097686, 0.284042, -0.168855, 1.259726, -0.59207, -0.640901, -0.821666, -0.139534, 0.506684, 0.14328, 0.126331, 0.123917, 0.131423, 0.135483, 0.425371, 0.421499, 0.19887]"
CN1CC(C(C)(C)C)c2cn(C)c(Br)c21,"[-0.215086, -0.184583, -0.048205, -0.042708, 0.24078, -0.383906, -0.383906, -0.383906, -0.086247, -0.156517, 0.03934, -0.221558, -0.01782, -0.09041, 0.000621, 0.095317, 0.095317, 0.095317, 0.072933, 0.072933, 0.064607, 0.106117, 0.106117, 0.106117, 0.106117, 0.106117, 0.106117, 0.106117, 0.106117, 0.106117, 0.128708, 0.117976, 0.117976, 0.117976]"
CS(=O)(=O)c1ccc2nc(NC(=O)c3csnn3)sc2c1,"[-0.554455, 1.207292, -0.691156, -0.691156, -0.135031, -0.078309, -0.146283, 0.222841, -0.493778, 0.371994, -0.387911, 0.550876, -0.550552, 0.015666, -0.164992, 0.276119, -0.208404, -0.095728, 0.022705, -0.021606, -0.098777, 0.210816, 0.210816, 0.210816, 0.129315, 0.144848, 0.366644, 0.228415, 0.148974]"
Fc1ccc(OCc2nnn([C@H]3OC[C@@H](F)[C@H](O)[C@H]3O)c2)cc1,"[-0.178643, 0.267826, -0.211005, -0.195831, 0.241259, -0.284479, 0.024212, 0.112404, -0.325395, -0.194989, 0.129196, 0.189167, -0.339855, -0.014621, 0.150706, -0.224409, 0.111563, -0.614169, 0.136506, -0.586904, -0.117178, -0.195831, -0.211005, 0.147838, 0.13576, 0.098029, 0.098029, 0.089339, 0.099283, 0.099283, 0.058823, 0.089286, 0.44825, 0.069014, 0.427959, 0.18699, 0.13576, 0.147838]"
CC12CCC3=C4CCC(O)C=C4CCC3C1CCC2=O,"[-0.362855, 0.033852, -0.161207, -0.160421, 0.018717, -0.030509, -0.142453, -0.185692, 0.280326, -0.679325, -0.282076, 0.073171, -0.164274, -0.14936, -0.034475, -0.044762, -0.153296, -0.278007, 0.506363, -0.578658, 0.121522, 0.121522, 0.121522, 0.079009, 0.079009, 0.087123, 0.087123, 0.081408, 0.081408, 0.082337, 0.082337, 0.027078, 0.439163, 0.118087, 0.08299, 0.08299, 0.07758, 0.07758, 0.067127, 0.06479, 0.084669, 0.084669, 0.131948, 0.131948]"
COc1ccc(OC)c(N2C(=O)CCS2(=O)=O)c1,"[-0.129532, -0.246148, 0.256378, -0.203604, -0.179053, 0.153498, -0.230651, -0.13007, 0.117259, -0.353463, 0.57992, -0.617948, -0.252189, -0.309706, 1.224333, -0.603621, -0.606356, -0.275028, 0.101992, 0.113739, 0.102701, 0.139313, 0.146466, 0.100676, 0.113682, 0.099187, 0.165485, 0.162443, 0.19783, 0.202697, 0.159767]"
O=C1N(CC(=O)N)OC[C@@H]1NC(=O)[C@@H]1[NH2+]CCC1,"[-0.511514, 0.449855, -0.03028, -0.194403, 0.651777, -0.722392, -0.688946, -0.237766, -0.008049, 0.034535, -0.408165, 0.532241, -0.622774, 0.033505, -0.19881, 0.00858, -0.142375, -0.164358, 0.141668, 0.146629, 0.350973, 0.410845, 0.12523, 0.094675, 0.127322, 0.359597, 0.146475, 0.353034, 0.367688, 0.103625, 0.100472, 0.101161, 0.086968, 0.092674, 0.110301]"
Cc1c(C(C)[NH3+])cnn1Cc1cccc(Br)c1,"[-0.388428, 0.15366, -0.166398, 0.23306, -0.396329, -0.482153, -0.029285, -0.434255, 0.127563, -0.092451, 0.097241, -0.142249, -0.064862, -0.1481, 0.120613, -0.146454, -0.198449, 0.139357, 0.139357, 0.139357, 0.086574, 0.131014, 0.131014, 0.131014, 0.396159, 0.396159, 0.396159, 0.137065, 0.116838, 0.116838, 0.114151, 0.118249, 0.131979, 0.135991]"
Cc1cccc2c1OCCCC2(C[NH3+])CC[NH+](C)C,"[-0.359123, 0.065049, -0.153903, -0.109819, -0.147828, -0.053984, 0.149733, -0.303643, 0.069816, -0.172847, -0.18967, 0.100398, -0.014917, -0.426373, -0.242258, -0.043092, 0.078804, -0.248124, -0.248124, 0.11908, 0.11908, 0.11908, 0.111162, 0.107564, 0.123207, 0.066373, 0.066373, 0.091688, 0.091688, 0.093713, 0.093713, 0.105482, 0.105482, 0.392948, 0.392948, 0.392948, 0.114922, 0.114922, 0.110905, 0.110905, 0.329249, 0.14608, 0.14608, 0.14608, 0.14608, 0.14608, 0.14608]"
O=C([O-])c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1,"[-0.790647, 0.6654, -0.785267, 0.098299, 0.07175, -0.335566, 0.231783, -0.335711, -0.086701, 0.096675, -0.093605, 0.07629, -0.118049, -0.160057, 0.209169, -0.466126, 0.135517, -0.151416, -0.074876, 0.037544, -0.176236, 0.174741, -0.325989, 0.120536, 0.131794, 0.127476, 0.118474, 0.123711, 0.092918, 0.13144, 0.133126, 0.123605]"
CCOC(=O)c1nnn(-c2nonc2N)c1C[NH2+]C(C)C,"[-0.363584, 0.121638, -0.263886, 0.593006, -0.531936, -0.072428, -0.21655, -0.070487, 0.09468, 0.128575, -0.216511, 0.085474, -0.387569, 0.340376, -0.620447, 0.137355, -0.067062, -0.236592, 0.242867, -0.396683, -0.398783, 0.120201, 0.120329, 0.123535, 0.078701, 0.081087, 0.350291, 0.404076, 0.110668, 0.18298, 0.364793, 0.290294, 0.091554, 0.123107, 0.134112, 0.131067, 0.124624, 0.136128, 0.130998]"
Cc1ccc2[nH]c(=O)c(C[NH+]3CCOCC3)c(-c3ccccc3)c2c1,"[-0.37635, 0.147615, -0.118124, -0.196592, 0.212986, -0.37021, 0.526781, -0.653244, -0.145608, -0.068418, -0.009737, -0.082952, 0.045059, -0.35008, 0.045059, -0.082952, 0.059499, 0.054006, -0.139056, -0.082897, -0.099998, -0.082897, -0.139056, -0.039901, -0.180533, 0.121631, 0.121631, 0.121631, 0.120772, 0.142264, 0.392367, 0.130071, 0.130071, 0.301369, 0.131518, 0.131518, 0.083768, 0.083768, 0.083768, 0.083768, 0.131518, 0.131518, 0.123622, 0.108812, 0.107928, 0.108812, 0.123622, 0.111849]"
[O-]C(=O)C12C(=C(C(C)C)CC1)C1C(C)(C(=O)CC(C=O)=CC1)CC2,"[-0.812038, 0.688356, -0.830778, -0.012884, -0.04721, 0.012639, 0.094722, -0.359863, -0.364205, -0.159149, -0.160157, -0.014678, 0.041803, -0.38673, 0.495813, -0.543422, -0.274544, -0.012125, 0.324829, -0.52149, -0.035211, -0.164837, -0.16722, -0.158463, 0.044181, 0.100481, 0.10558, 0.106556, 0.10465, 0.107871, 0.102945, 0.08058, 0.075164, 0.07713, 0.0758, 0.066603, 0.129987, 0.117269, 0.111991, 0.113466, 0.135262, 0.064425, 0.115487, 0.100634, 0.107583, 0.083074, 0.080267, 0.088171, 0.071687]"
CCN=c1sc(C(=O)Nc2ccccc2)cc(=O)n1CC,"[-0.352884, 0.08989, -0.440827, 0.310414, -0.025224, -0.008702, 0.566873, -0.611783, -0.396981, 0.238366, -0.192988, -0.081536, -0.119254, -0.083701, -0.198199, -0.292328, 0.565285, -0.607506, -0.188065, 0.046952, -0.363455, 0.11225, 0.119212, 0.11376, 0.053832, 0.073974, 0.36352, 0.127256, 0.109627, 0.109384, 0.111025, 0.137907, 0.17875, 0.091027, 0.084792, 0.116204, 0.127103, 0.116031]"
Cc1nc2cccc(C(=O)[O-])c2n1C1(c2ccccc2)CC1,"[-0.427563, 0.415776, -0.628747, 0.164301, -0.177349, -0.10689, -0.146728, -0.119873, 0.708404, -0.811962, -0.774372, 0.072192, -0.144973, 0.195914, 0.023376, -0.13663, -0.095557, -0.107438, -0.095557, -0.13663, -0.261178, -0.261178, 0.148294, 0.148294, 0.148294, 0.123647, 0.111834, 0.116365, 0.10445, 0.10576, 0.105395, 0.10576, 0.10445, 0.13253, 0.13253, 0.13253, 0.13253]"
Cc1nn(-c2ccccc2)c(N)c1C(=O)NC(C)c1nncn1C,"[-0.398598, 0.289557, -0.481763, -0.017957, 0.159778, -0.173529, -0.080752, -0.110144, -0.080752, -0.173529, 0.380935, -0.625739, -0.377538, 0.575672, -0.630888, -0.432133, 0.155584, -0.3792, 0.215989, -0.382724, -0.392731, 0.091761, 0.038416, -0.238953, 0.142737, 0.142737, 0.142737, 0.129794, 0.114129, 0.110728, 0.114129, 0.129794, 0.361714, 0.361714, 0.28078, 0.088799, 0.128665, 0.128665, 0.128665, 0.169981, 0.131156, 0.131156, 0.131156]"
O=C(NCCC[NH+]1CCOCC1)/C(C#N)=C(\N(C)C)C,"[-0.671976, 0.548634, -0.420531, 0.048094, -0.189907, -0.049657, -0.001394, -0.088795, 0.04126, -0.352429, 0.047319, -0.092819, -0.365608, 0.372717, -0.652912, 0.303033, 0.076683, -0.247403, -0.242554, -0.422868, 0.332928, 0.08568, 0.069654, 0.094851, 0.102173, 0.116647, 0.114222, 0.341066, 0.138406, 0.129652, 0.067868, 0.09973, 0.071067, 0.095239, 0.135022, 0.144371, 0.126285, 0.125005, 0.140536, 0.127868, 0.125236, 0.119955, 0.14809, 0.149573, 0.159991]"
COc1cccc(OC)c1C(=O)c1ncccc1C,"[-0.130773, -0.196015, 0.2818, -0.280903, 0.001674, -0.280903, 0.2818, -0.196015, -0.130773, -0.288834, 0.463864, -0.545227, 0.077159, -0.422255, 0.095033, -0.137451, -0.100163, 0.110361, -0.375349, 0.109517, 0.109517, 0.109517, 0.136037, 0.122075, 0.136037, 0.109517, 0.109517, 0.109517, 0.091298, 0.12705, 0.125345, 0.126008, 0.126008, 0.126008]"
S(c1c(C)cc(C)cc1C)CC[n+]1[nH]oc(=O)c1C,"[-0.108431, -0.078557, 0.146732, -0.382244, -0.242579, 0.182764, -0.372212, -0.241698, 0.146276, -0.378581, -0.176225, -0.066164, 0.168823, -0.09329, -0.140147, 0.490901, -0.443275, 0.186305, -0.422357, 0.113122, 0.124176, 0.121262, 0.116538, 0.119174, 0.119129, 0.120854, 0.116599, 0.112599, 0.123276, 0.120745, 0.11969, 0.112489, 0.163772, 0.16856, 0.372952, 0.179479, 0.190494, 0.209047]"
S(=O)(=O)(c1ccccc1)C(C#N)=C1Nc2c(cccc2)N1,"[1.098952, -0.64584, -0.64584, -0.1183, -0.085134, -0.082372, -0.067432, -0.082372, -0.085134, -0.435235, 0.367619, -0.577343, 0.409223, -0.336975, 0.147101, 0.147101, -0.181789, -0.10532, -0.10532, -0.181789, -0.336975, 0.127982, 0.123071, 0.121349, 0.123071, 0.127982, 0.385894, 0.141933, 0.11203, 0.11203, 0.141933, 0.385894]"
CCC(C[NH2+]Cc1c[nH]nc1C(C)(C)C)[NH+](C)C,"[-0.339175, -0.153361, 0.067231, -0.08159, -0.183669, -0.040105, -0.120435, -0.061607, -0.08407, -0.40358, 0.106722, 0.228244, -0.383894, -0.383894, -0.383894, 0.058687, -0.25537, -0.25537, 0.113405, 0.113405, 0.113405, 0.112501, 0.112501, 0.120498, 0.130978, 0.130978, 0.3325, 0.3325, 0.13786, 0.13786, 0.169204, 0.361326, 0.112861, 0.112861, 0.112861, 0.112861, 0.112861, 0.112861, 0.112861, 0.112861, 0.112861, 0.335473, 0.14983, 0.14983, 0.14983, 0.14983, 0.14983, 0.14983]"
O=c1o[nH][n+](-c2ccc(OC)cc2)c1Cn1c2c(nc1)cccc2,"[-0.439402, 0.492353, -0.132968, -0.07423, 0.166895, 0.07454, -0.108782, -0.207698, 0.294872, -0.200362, -0.140123, -0.182275, -0.11706, 0.067081, -0.111336, -0.027084, 0.07687, 0.156881, -0.531672, 0.145024, -0.160607, -0.106501, -0.094778, -0.174445, 0.377876, 0.169861, 0.160705, 0.113707, 0.120947, 0.115006, 0.156298, 0.155494, 0.194696, 0.160865, 0.154617, 0.128818, 0.111523, 0.112969, 0.101429]"
Cc1nc2ccccc2n1CCCNc1[nH+]ncc(N)c1Cl,"[-0.432014, 0.396756, -0.643039, 0.157704, -0.169434, -0.117886, -0.108838, -0.183284, 0.081928, -0.089875, -0.027968, -0.176911, 0.028924, -0.350029, 0.327922, -0.158098, -0.177197, -0.046102, 0.282822, -0.573672, -0.135376, -0.033058, 0.152675, 0.152675, 0.152675, 0.123239, 0.107546, 0.109933, 0.126347, 0.102331, 0.102331, 0.102152, 0.102152, 0.092389, 0.092389, 0.33431, 0.357378, 0.162863, 0.38667, 0.38667]"
O[C@@]1(C(F)(F)F)[C@@H]2COC[C@H]1C[N@H+](Cc1ccccc1)C2,"[-0.578453, 0.117762, 0.688609, -0.243387, -0.243387, -0.243387, -0.107758, 0.025053, -0.292782, 0.025053, -0.107758, -0.068482, -0.002729, -0.103484, 0.067546, -0.151834, -0.090796, -0.094475, -0.090796, -0.151834, -0.068482, 0.449676, 0.134729, 0.087642, 0.087642, 0.087642, 0.087642, 0.134729, 0.133002, 0.133002, 0.255473, 0.137785, 0.137785, 0.127269, 0.110923, 0.106671, 0.110923, 0.127269, 0.133002, 0.133002]"
COC1(C)CC(O)C12CC[NH+](C(CO)CO)CC2,"[-0.129396, -0.298553, 0.30418, -0.438343, -0.337903, 0.235708, -0.627877, -0.008125, -0.196029, -0.031208, -0.035384, 0.02604, 0.064904, -0.587433, 0.064904, -0.587433, -0.031208, -0.196029, 0.09203, 0.09203, 0.09203, 0.128272, 0.128272, 0.128272, 0.115754, 0.115754, 0.0506, 0.421344, 0.102165, 0.102165, 0.115106, 0.115106, 0.340744, 0.111565, 0.075082, 0.075082, 0.411556, 0.075082, 0.075082, 0.411556, 0.115106, 0.115106, 0.102165, 0.102165]"
Cc1nc2cccnc2n1C(C(=O)[O-])c1ccccc1,"[-0.437309, 0.428153, -0.609113, 0.127648, -0.102601, -0.164808, 0.095073, -0.445723, 0.242899, -0.142987, -0.037753, 0.676579, -0.819723, -0.752283, 0.062327, -0.138283, -0.090597, -0.104671, -0.090597, -0.138283, 0.148865, 0.148865, 0.148865, 0.133981, 0.123876, 0.090472, 0.091728, 0.113822, 0.109589, 0.10858, 0.109589, 0.113822]"
[O-][N+](=O)C[C@H](NC(=O)OC)C=Cc1ccccc1,"[-0.432605, 0.649498, -0.419891, -0.215767, 0.188312, -0.502162, 0.744537, -0.692353, -0.298188, -0.118066, -0.151437, -0.135646, 0.099075, -0.152007, -0.095169, -0.11051, -0.09718, -0.147761, 0.166301, 0.162435, 0.080017, 0.370118, 0.103005, 0.103523, 0.118603, 0.115285, 0.126605, 0.113054, 0.10547, 0.106961, 0.108229, 0.107713]"
P([O-])(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1,"[1.161165, -0.79231, -0.800115, -0.517564, 0.472017, -0.459858, 0.002406, -0.110002, -0.110199, -0.102341, -0.101565, -0.087736, -0.51689, 0.481092, -0.475271, 0.010406, -0.10829, -0.099968, -0.102997, -0.096372, -0.075235, 0.143842, 0.124127, 0.099147, 0.080744, 0.075103, 0.085719, 0.120713, 0.144304, 0.126917, 0.090985, 0.077407, 0.075224, 0.080697, 0.104696]"
CC1(C)OC(=O)C(C(=O)Cc2cc(F)c(F)cc2F)C(=O)O1,"[-0.48211, 0.576048, -0.48211, -0.348174, 0.675314, -0.563611, -0.439076, 0.563939, -0.490458, -0.314315, 0.010652, -0.233255, 0.160568, -0.138801, 0.204488, -0.13287, -0.336656, 0.248563, -0.144802, 0.675314, -0.563611, -0.348174, 0.157856, 0.157856, 0.157856, 0.157856, 0.157856, 0.157856, 0.245664, 0.170428, 0.170428, 0.169957, 0.199524]"
[S@@+](O)(Cc1ncccc1)CCCCN=C=S,"[0.718263, -0.523236, -0.352233, 0.266908, -0.441138, 0.112426, -0.138427, -0.019259, -0.183112, -0.27835, -0.115553, -0.147188, 0.048908, -0.125244, 0.240364, -0.397449, 0.496754, 0.208123, 0.199792, 0.096369, 0.13258, 0.122606, 0.137222, 0.183138, 0.175941, 0.090718, 0.089593, 0.097697, 0.097338, 0.102546, 0.103901]"
O=S(=O)(Nc1cccc(Cl)c1)c1cccn2cnnc12,"[-0.636616, 1.229115, -0.636616, -0.594442, 0.252943, -0.174569, -0.055271, -0.164132, 0.169938, -0.146046, -0.237904, -0.217359, -0.004541, -0.146876, 0.054919, 0.0079, 0.086935, -0.294939, -0.391781, 0.274658, 0.395671, 0.118803, 0.11967, 0.140546, 0.154849, 0.162473, 0.163207, 0.183591, 0.185873]"
CCC(=O)C1(NC(=O)c2cccc3c2OCCO3)CCCCC1,"[-0.308961, -0.211627, 0.461704, -0.500933, 0.170591, -0.448052, 0.577601, -0.654405, -0.14226, -0.12813, -0.104432, -0.196176, 0.15045, 0.124373, -0.252097, 0.014631, 0.019403, -0.271727, -0.194256, -0.122612, -0.122151, -0.122612, -0.194256, 0.105658, 0.105658, 0.105658, 0.126151, 0.126151, 0.32801, 0.117497, 0.114527, 0.141004, 0.098728, 0.098728, 0.096647, 0.096647, 0.091176, 0.091176, 0.072138, 0.072138, 0.070808, 0.070808, 0.072138, 0.072138, 0.091176, 0.091176]"
[O-][N+](=O)c1nc(-c2nc([N+]([O-])=O)c([N+](=O)[O-])[nH]2)[nH]c1[N+]([O-])=O,"[-0.356754, 0.586604, -0.355309, 0.121625, -0.395114, 0.305472, 0.305472, -0.395114, 0.121625, 0.586604, -0.356754, -0.355309, 0.100374, 0.573728, -0.366816, -0.36771, -0.254404, -0.254404, 0.100374, 0.573728, -0.366816, -0.36771, 0.408304, 0.408304]"
[O-]C(=O)C1=C(C(C)(C)C)O[C@@H]2N1C(=O)[C@@H]2[C@H](O)CCc1ccncc1,"[-0.828864, 0.701364, -0.777606, -0.122619, 0.14469, 0.21892, -0.385078, -0.376005, -0.379437, -0.266713, 0.261206, -0.318957, 0.568396, -0.513774, -0.27335, 0.277323, -0.622508, -0.206357, -0.173376, 0.16856, -0.205702, 0.111749, -0.456459, 0.110549, -0.205537, 0.118529, 0.114268, 0.109591, 0.113815, 0.118299, 0.114186, 0.119449, 0.114951, 0.109673, 0.092908, 0.161593, 0.069137, 0.351331, 0.097783, 0.094409, 0.096265, 0.101218, 0.137354, 0.090026, 0.09343, 0.131369]"
Cc1nn(C)c(C)c1C(=O)OCC(C#N)Cc1ccccc1,"[-0.386346, 0.278609, -0.484951, 0.185508, -0.249915, 0.219709, -0.398664, -0.331273, 0.640006, -0.62911, -0.269664, 0.028369, -0.037676, 0.357232, -0.535129, -0.197037, 0.097442, -0.158324, -0.094803, -0.115263, -0.094803, -0.158324, 0.131395, 0.131395, 0.131395, 0.132609, 0.132609, 0.132609, 0.142431, 0.142431, 0.142431, 0.101126, 0.101126, 0.138367, 0.111196, 0.111196, 0.11438, 0.107763, 0.107805, 0.107763, 0.11438]"
COCC1CCC[NH+]1CN1C(=O)C(=O)c2cccc(F)c21,"[-0.133052, -0.279848, -0.008462, 0.0858, -0.173496, -0.130557, -0.045039, -0.05696, 0.033279, -0.150266, 0.420464, -0.463449, 0.361201, -0.421408, -0.118174, -0.049221, -0.082897, -0.159692, 0.211994, -0.136516, 0.047118, 0.090784, 0.10697, 0.091536, 0.081767, 0.08931, 0.11054, 0.09683, 0.098616, 0.091413, 0.099175, 0.106484, 0.123122, 0.329862, 0.141389, 0.156423, 0.135413, 0.127719, 0.17183]"
N#CC(C(=O)c1cnn2c(-c3ccccc3)ccnc12)c1ccccn1,"[-0.504032, 0.362089, -0.205457, 0.477143, -0.529582, -0.25512, 0.055304, -0.333877, 0.10688, 0.201368, 0.011632, -0.120278, -0.09131, -0.08337, -0.09131, -0.120278, -0.239798, 0.17238, -0.417802, 0.305791, 0.256404, -0.18016, -0.02221, -0.143287, 0.108653, -0.432422, 0.169756, 0.170833, 0.120337, 0.116983, 0.113827, 0.116983, 0.120337, 0.174126, 0.11966, 0.135673, 0.127418, 0.130767, 0.095951]"
O=c1n(C(OCC)=N)c2c(n1C1=NCCN1)cccc2,"[-0.641023, 0.646454, -0.248275, 0.637063, -0.298659, 0.122069, -0.380269, -0.841989, 0.109093, 0.119243, -0.252121, 0.518214, -0.618285, 0.02258, 0.009776, -0.433576, -0.167978, -0.098246, -0.102607, -0.168295, 0.079555, 0.084542, 0.122984, 0.119397, 0.130274, 0.389546, 0.08089, 0.078124, 0.07836, 0.06634, 0.349519, 0.123823, 0.116071, 0.116433, 0.130974]"
CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)[O-],"[-0.374084, 0.13097, -0.314669, 0.63276, -0.617811, -0.076174, -0.341562, -0.159262, -0.039763, -0.350995, 0.511872, -0.594708, -0.190181, 0.137475, -0.194721, -0.090879, -0.126945, -0.138905, 0.035187, -0.190021, -0.006329, 0.676812, -0.838586, -0.797332, 0.119817, 0.119817, 0.119817, 0.069932, 0.069932, 0.088018, 0.114703, 0.114703, 0.114703, 0.082881, 0.082881, 0.097803, 0.117771, 0.117771, 0.117771, 0.124075, 0.109297, 0.104981, 0.117579, 0.112722, 0.112722, 0.088156]"
CC[C@@H](C)Oc1ccccc1-c1cc(C(N)=[NH2+])c(C2CC2)o1,"[-0.320924, -0.150748, 0.2459, -0.393832, -0.270499, 0.2391, -0.239247, -0.06267, -0.147192, -0.104403, -0.101201, 0.201946, -0.271046, -0.196465, 0.574536, -0.637749, -0.63568, 0.237627, -0.098191, -0.20784, -0.214237, -0.177058, 0.103824, 0.103824, 0.103824, 0.081328, 0.081328, 0.043391, 0.119206, 0.119206, 0.119206, 0.126401, 0.108852, 0.109194, 0.114381, 0.179846, 0.40962, 0.40962, 0.404527, 0.404527, 0.122406, 0.11634, 0.11634, 0.11634, 0.11634]"
S1[C@@H](C(=O)Nc2nccnc2)c2c(cc(C)c(C)c2)C(=O)C1,"[-0.071734, -0.181609, 0.594769, -0.633529, -0.417256, 0.369416, -0.377159, 0.066158, 0.02764, -0.327995, -0.025981, 0.088223, -0.106371, -0.15367, 0.104709, -0.373419, 0.134711, -0.374268, -0.205121, 0.496719, -0.565818, -0.282596, 0.166972, 0.371993, 0.112707, 0.110051, 0.13896, 0.117041, 0.126377, 0.124115, 0.121468, 0.127188, 0.125574, 0.126343, 0.128786, 0.16425, 0.152356]"
CC(C)c1noc(C(C)[NH+]2CC3C(C2)C3(C)C)n1,"[-0.35646, 0.057313, -0.35646, 0.34348, -0.31219, -0.075772, 0.366415, 0.057971, -0.387987, -0.069178, -0.055838, -0.155886, -0.155886, -0.055838, 0.250149, -0.390738, -0.390738, -0.517877, 0.11523, 0.11523, 0.11523, 0.086959, 0.11523, 0.11523, 0.11523, 0.153775, 0.141711, 0.141711, 0.141711, 0.327624, 0.133795, 0.133795, 0.122214, 0.122214, 0.133795, 0.133795, 0.123507, 0.123507, 0.123507, 0.123507, 0.123507, 0.123507]"
COC(=O)c1sc2cccnc2c1C(=O)OC,"[-0.128324, -0.239367, 0.609255, -0.552399, -0.126346, 0.108584, -0.020624, -0.062205, -0.130893, 0.113723, -0.393982, 0.186671, -0.135119, 0.625651, -0.581605, -0.24731, -0.129565, 0.118986, 0.118986, 0.118986, 0.148827, 0.140238, 0.100155, 0.119226, 0.119226, 0.119226]"
COc1cccc(C(=O)N=c2scc(C)n2CC(=O)NC(C)C)c1,"[-0.130473, -0.245714, 0.268592, -0.230778, -0.058982, -0.15323, -0.02098, 0.589542, -0.646931, -0.588137, 0.31526, 0.064542, -0.31127, 0.232299, -0.393935, -0.066898, -0.162578, 0.569154, -0.677618, -0.428547, 0.271823, -0.395149, -0.395149, -0.235666, 0.106342, 0.106342, 0.106342, 0.129257, 0.115602, 0.109973, 0.206624, 0.142639, 0.142639, 0.142639, 0.144357, 0.144357, 0.347501, 0.048793, 0.116922, 0.116922, 0.116922, 0.116922, 0.116922, 0.116922, 0.135879]"
CCC(=O)C1(c2c(C)cc(C)cc2C)CC[NH2+]CC1,"[-0.304998, -0.215166, 0.461402, -0.524754, 0.011454, -0.092168, 0.118325, -0.37303, -0.238808, 0.165607, -0.369515, -0.24165, 0.123964, -0.37684, -0.211409, 0.006553, -0.20691, -0.000542, -0.205128, 0.104778, 0.104778, 0.104778, 0.12365, 0.12365, 0.121913, 0.121913, 0.121913, 0.11102, 0.117371, 0.117371, 0.117371, 0.11102, 0.121913, 0.121913, 0.121913, 0.107451, 0.107451, 0.103859, 0.103859, 0.380551, 0.380551, 0.103859, 0.103859, 0.107451, 0.107451]"
O=C(NN)[C@H](O/N=C(/C=C/c1ccc(OC)cc1)C)C,"[-0.670239, 0.503507, -0.236308, -0.577313, 0.101116, -0.156608, -0.324874, 0.298083, -0.213252, -0.099517, 0.062402, -0.107267, -0.230166, 0.268835, -0.248822, -0.126876, -0.230166, -0.107267, -0.398728, -0.391923, 0.334875, 0.310269, 0.310269, 0.088586, 0.114861, 0.111527, 0.113492, 0.130279, 0.106265, 0.106265, 0.106265, 0.130279, 0.113492, 0.137954, 0.137954, 0.137954, 0.131598, 0.131598, 0.131598]"
COC(=O)NC(OCC(C)C)C(Cl)(Cl)Cl,"[-0.123529, -0.287098, 0.753192, -0.685344, -0.52808, 0.230044, -0.296331, 0.03348, 0.102189, -0.364315, -0.364315, 0.241147, -0.109528, -0.109528, -0.109528, 0.111673, 0.111673, 0.111673, 0.373353, 0.097562, 0.066225, 0.066225, 0.055572, 0.103931, 0.103931, 0.103931, 0.103931, 0.103931, 0.103931]"
COc1ccccc1OCC(C)(O)c1ccccc1,"[-0.133575, -0.181692, 0.150186, -0.228019, -0.099193, -0.120665, -0.204553, 0.1447, -0.265047, -0.019512, 0.33928, -0.431862, -0.652099, 0.01086, -0.136387, -0.098569, -0.112451, -0.098569, -0.136387, 0.10644, 0.10644, 0.10644, 0.129372, 0.108771, 0.108771, 0.132199, 0.078417, 0.078417, 0.122645, 0.122645, 0.122645, 0.435923, 0.100409, 0.104501, 0.10461, 0.104501, 0.100409]"
Nc1nn(CCO)c2c1C(c1cccs1)CC(=O)N2,"[-0.706036, 0.358818, -0.576191, 0.078478, -0.087597, 0.114703, -0.632451, 0.229467, -0.275511, 0.061147, 0.002496, -0.18001, -0.119267, -0.198785, 0.042767, -0.313646, 0.64753, -0.674297, -0.415026, 0.348403, 0.348403, 0.107686, 0.107686, 0.05557, 0.05557, 0.445056, 0.087569, 0.133271, 0.12984, 0.163763, 0.139859, 0.139859, 0.380881]"
O=C(c1ccccc1)C[N+]1(c2ccccc2)CCOCC1,"[-0.486663, 0.467369, -0.060564, -0.09279, -0.100752, -0.058249, -0.100232, -0.083821, -0.225318, 0.16005, 0.112401, -0.169419, -0.075149, -0.089116, -0.072836, -0.164991, -0.124568, 0.047175, -0.331454, 0.043798, -0.130341, 0.134607, 0.117194, 0.113479, 0.118834, 0.108667, 0.1814, 0.177947, 0.158629, 0.121452, 0.11663, 0.12058, 0.153025, 0.12755, 0.154401, 0.10606, 0.06384, 0.063633, 0.106462, 0.159799, 0.131281]"
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]"
COC(=O)C1=C(N2CCCCC2C)CC[NH+](C)C1,"[-0.122159, -0.272091, 0.55978, -0.679065, -0.337737, 0.234356, -0.062977, -0.03139, -0.149319, -0.117134, -0.18212, 0.158198, -0.39312, -0.244894, -0.024101, 0.033102, -0.238928, -0.02105, 0.103754, 0.103754, 0.103754, 0.083184, 0.083184, 0.083668, 0.083668, 0.073126, 0.073126, 0.088466, 0.088466, 0.064828, 0.120991, 0.120991, 0.120991, 0.142902, 0.142902, 0.118108, 0.118108, 0.341968, 0.142768, 0.142768, 0.142768, 0.101204, 0.101204]"
O=C1O[C@@H]2[C@H]([C@@]3(C)C(=C[C@H](O)C[C@@H]3C)CC2)[C@H]1C,"[-0.622166, 0.642668, -0.34591, 0.185754, -0.118856, 0.101676, -0.385148, 0.052995, -0.250016, 0.277051, -0.671163, -0.240173, 0.036843, -0.363818, -0.159423, -0.189465, -0.099693, -0.341664, 0.067204, 0.080382, 0.116975, 0.116975, 0.116975, 0.109061, 0.028405, 0.436622, 0.091676, 0.091676, 0.05207, 0.109678, 0.109678, 0.109678, 0.091101, 0.091101, 0.095119, 0.095119, 0.123338, 0.119225, 0.119225, 0.119225]"
O=C([O-])c1oc(=O)c2ccccc2c1-c1cccs1,"[-0.778575, 0.671448, -0.770158, 0.114986, -0.222393, 0.602975, -0.627537, -0.126759, -0.071726, -0.102795, -0.043217, -0.141406, 0.09955, -0.107227, 0.010347, -0.162275, -0.114436, -0.192676, 0.049926, 0.121778, 0.123201, 0.122714, 0.112919, 0.138972, 0.128379, 0.163982]"
Cc1noc(COc2ccccc2OCC[NH+]2CCCC2)c1Cl,"[-0.391482, 0.248584, -0.337145, -0.059625, 0.149602, -0.003964, -0.274073, 0.138484, -0.185263, -0.095436, -0.092304, -0.188343, 0.13778, -0.279477, 0.024148, -0.081366, 0.040163, -0.045729, -0.137641, -0.137641, -0.045729, -0.084407, -0.024166, 0.149192, 0.149192, 0.149192, 0.110645, 0.110645, 0.134648, 0.112253, 0.112253, 0.135354, 0.093794, 0.093794, 0.127587, 0.127587, 0.34121, 0.106609, 0.106609, 0.087813, 0.087813, 0.087813, 0.087813, 0.106609, 0.106609]"
Cc1cnc(C(C)[NH+]2CCC(c3c(C)[nH]c4ccccc34)CC2)o1,"[-0.412932, 0.276533, -0.138201, -0.456393, 0.33398, 0.058903, -0.385507, -0.037792, -0.035035, -0.183511, 0.040889, -0.165914, 0.212157, -0.394301, -0.347328, 0.160447, -0.202816, -0.131102, -0.153625, -0.151808, -0.046238, -0.183511, -0.035035, -0.218964, 0.146239, 0.146239, 0.146239, 0.162967, 0.146715, 0.138333, 0.138333, 0.138333, 0.337458, 0.112528, 0.112528, 0.09746, 0.09746, 0.066044, 0.133247, 0.133247, 0.133247, 0.358298, 0.122892, 0.100487, 0.103031, 0.105805, 0.09746, 0.09746, 0.112528, 0.112528]"
C=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1,"[-0.286743, -0.117915, 0.202072, -0.279821, 0.00091, -0.081348, -0.179527, 0.091353, -0.400332, 0.28125, -0.300235, 1.177751, -0.587561, -0.587561, -0.121349, -0.072377, -0.085182, -0.044026, -0.085182, -0.072377, 0.139881, 0.139881, 0.119725, 0.15984, 0.128728, 0.124477, 0.087045, 0.136388, 0.126861, 0.122121, 0.126861, 0.136388]"
O=C(n1nnc2ccccc12)C(Cl)(Cl)Cl,"[-0.40648, 0.449704, -0.026861, -0.065959, -0.232611, 0.111148, -0.124394, -0.092966, -0.05984, -0.152514, 0.107285, 0.188594, -0.074798, -0.074798, -0.074798, 0.143773, 0.123951, 0.121876, 0.139687]"
COc1cc(C(C)(C[NH3+])C(C)C)cc(OC)c1OC,"[-0.125607, -0.242926, 0.178412, -0.279703, 0.093593, 0.085059, -0.40682, -0.015603, -0.428837, 0.071508, -0.365246, -0.365246, -0.279703, 0.178412, -0.242926, -0.125607, 0.020064, -0.224641, -0.139577, 0.100232, 0.100232, 0.100232, 0.129493, 0.12263, 0.12263, 0.12263, 0.101332, 0.101332, 0.392163, 0.392163, 0.392163, 0.053403, 0.107835, 0.107835, 0.107835, 0.107835, 0.107835, 0.107835, 0.129493, 0.100232, 0.100232, 0.100232, 0.102521, 0.102521, 0.102521]"
O=C([O-])c1ccc(-c2c(F)ccc(F)c2F)[nH]c1=O,"[-0.812341, 0.726878, -0.815571, -0.228736, -0.013589, -0.233926, 0.25904, -0.197882, 0.277926, -0.143717, -0.215106, -0.155923, 0.15866, -0.134485, 0.166292, -0.11405, -0.347471, 0.556004, -0.720423, 0.142853, 0.148822, 0.166752, 0.167075, 0.36292]"
O=C(CC1CCCO1)Nc1c(N2CCCC2)cccc1N1CCCC1,"[-0.672459, 0.613958, -0.356713, 0.239427, -0.197615, -0.151157, 0.080012, -0.393311, -0.424156, 0.057393, 0.115988, -0.22409, -0.019921, -0.142123, -0.142123, -0.019921, -0.205902, -0.069258, -0.205902, 0.115988, -0.22409, -0.019921, -0.142123, -0.142123, -0.019921, 0.130372, 0.130372, 0.041424, 0.08418, 0.08418, 0.084632, 0.084632, 0.054072, 0.054072, 0.346166, 0.065126, 0.065126, 0.073806, 0.073806, 0.073806, 0.073806, 0.065126, 0.065126, 0.118495, 0.10752, 0.118495, 0.065126, 0.065126, 0.073806, 0.073806, 0.073806, 0.073806, 0.065126, 0.065126]"
COCCC(C)[NH2+]C(c1ccccc1)c1ccco1,"[-0.134525, -0.313481, 0.07495, -0.229492, 0.20154, -0.397886, -0.261641, 0.039037, 0.032772, -0.141995, -0.086998, -0.096536, -0.086998, -0.141995, 0.163256, -0.237902, -0.195239, 0.01358, -0.160505, 0.0941, 0.0941, 0.0941, 0.059025, 0.059025, 0.105127, 0.105127, 0.102322, 0.132368, 0.132368, 0.132368, 0.343102, 0.343102, 0.139229, 0.124924, 0.110238, 0.110609, 0.110238, 0.124924, 0.160795, 0.151552, 0.131315]"
Cn1ccnc1C[NH+](C)C1(C[NH3+])CC[NH+](C2CC2)C1,"[-0.238421, 0.06556, -0.131711, -0.044771, -0.46314, 0.207223, -0.136352, -0.008779, -0.265402, 0.191644, -0.067233, -0.40373, -0.262413, -0.024973, -0.003364, 0.060801, -0.25025, -0.25025, -0.150193, 0.135375, 0.135375, 0.135375, 0.153093, 0.127746, 0.156829, 0.156829, 0.314374, 0.166973, 0.166973, 0.166973, 0.151491, 0.151491, 0.377665, 0.377665, 0.377665, 0.153718, 0.153718, 0.137177, 0.137177, 0.326331, 0.132433, 0.138773, 0.138773, 0.138773, 0.138773, 0.164108, 0.164108]"
FC(F)(F)c1nc2ccccc2nc1N1CCC2(CC1)OCCO2,"[-0.24843, 0.751545, -0.24843, -0.24843, -0.044258, -0.313003, 0.17146, -0.153788, -0.072225, -0.061442, -0.164316, 0.188047, -0.36324, 0.309109, -0.275435, 0.005294, -0.279838, 0.471963, -0.279838, 0.005294, -0.394228, 0.048763, 0.048763, -0.394228, 0.133926, 0.124199, 0.124199, 0.134216, 0.071172, 0.071172, 0.112433, 0.112433, 0.112433, 0.112433, 0.071172, 0.071172, 0.072483, 0.072483, 0.072483, 0.072483]"
Cc1nnc(SCc2ccco2)c(C(=O)[O-])c1C,"[-0.406182, 0.258543, -0.298518, -0.287931, 0.167903, -0.148778, -0.210948, 0.230431, -0.243064, -0.205562, 0.020449, -0.184844, -0.108096, 0.69437, -0.799056, -0.758881, 0.109737, -0.370384, 0.139451, 0.139451, 0.139451, 0.136375, 0.136375, 0.160276, 0.148815, 0.129503, 0.137038, 0.137038, 0.137038]"
Cc1cccc(OCCCCn2nnc(C[NH3+])c2C)c1,"[-0.371296, 0.190468, -0.214228, -0.069119, -0.247298, 0.272226, -0.293677, 0.07458, -0.159161, -0.147277, -0.056033, 0.120981, -0.226091, -0.342825, 0.040623, 0.00503, -0.439174, 0.131411, -0.394167, -0.318245, 0.119086, 0.119086, 0.119086, 0.110001, 0.103666, 0.127879, 0.070499, 0.070499, 0.090916, 0.090916, 0.087554, 0.087554, 0.110244, 0.110244, 0.127538, 0.127538, 0.39837, 0.39837, 0.39837, 0.149291, 0.149291, 0.149291, 0.127986]"
CCC(O)c1c(-c2ccccc2OC)nc2ccccn12,"[-0.323683, -0.160432, 0.225596, -0.632029, -0.04344, 0.142245, -0.071997, -0.103888, -0.14007, -0.064005, -0.241031, 0.226104, -0.21852, -0.131396, -0.630829, 0.300137, -0.207263, -0.063143, -0.166302, -0.004951, 0.026916, 0.107554, 0.107554, 0.107554, 0.087441, 0.087441, 0.048219, 0.424171, 0.110791, 0.10915, 0.109058, 0.130322, 0.106768, 0.106768, 0.106768, 0.150356, 0.11892, 0.132774, 0.130374]"
Fc1c2c(ncnc2N)n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](O)[C@@H]2F)c1,"[-0.12722, 0.217792, -0.306592, 0.336033, -0.552699, 0.290576, -0.598122, 0.506806, -0.64668, -0.107178, 0.221673, -0.384152, 0.307008, -0.381333, 0.425508, -0.242492, 0.025223, -0.581001, 0.084183, -0.585487, 0.13111, -0.182717, -0.204157, 0.08407, 0.385661, 0.38619, 0.08699, 0.081667, 0.0785, 0.432494, 0.098091, 0.456223, 0.096993, 0.167039]"
CCc1ncnc(OC(=O)N2CCOCC2)c1Cl,"[-0.310091, -0.151054, 0.28936, -0.415835, 0.28554, -0.469544, 0.410163, -0.330526, 0.674323, -0.653086, -0.178806, -0.065587, 0.039814, -0.341312, 0.039814, -0.065587, -0.092986, -0.031159, 0.103955, 0.103955, 0.103955, 0.107118, 0.107118, 0.107978, 0.103338, 0.103338, 0.079782, 0.079782, 0.079782, 0.079782, 0.103338, 0.103338]"
Cc1c(O)cccc1OCC(=O)NC(C)C(C)C,"[-0.344482, -0.096842, 0.280657, -0.54551, -0.272236, -0.064766, -0.287556, 0.223853, -0.226551, -0.084188, 0.572251, -0.707298, -0.432617, 0.173785, -0.394268, 0.06993, -0.358526, -0.363353, 0.120757, 0.120757, 0.120757, 0.440537, 0.128764, 0.113129, 0.126698, 0.121537, 0.121537, 0.349166, 0.059741, 0.115965, 0.115965, 0.115965, 0.057331, 0.104852, 0.104852, 0.104852, 0.104852, 0.104852, 0.104852]"
CC1=[N+](C2CCCCC2)C([NH3+])C(C2N=c3ccccc3=N2)C1C,"[-0.456917, 0.37646, -0.090849, 0.128285, -0.193958, -0.113472, -0.125107, -0.113472, -0.193958, 0.226746, -0.485166, -0.134152, 0.216808, -0.444002, 0.221253, -0.162666, -0.048605, -0.048605, -0.162666, 0.221253, -0.444002, -0.045988, -0.352155, 0.189565, 0.189565, 0.189565, 0.108155, 0.092067, 0.092067, 0.075011, 0.075011, 0.071084, 0.071084, 0.075011, 0.075011, 0.092067, 0.092067, 0.147435, 0.410641, 0.410641, 0.410641, 0.154013, 0.146766, 0.136589, 0.129483, 0.129483, 0.136589, 0.130754, 0.131522, 0.131522, 0.131522]"
O=C([O-])Cc1c(C(=O)[O-])oc2c(F)cc(F)cc12,"[-0.833508, 0.75789, -0.833829, -0.290909, 0.03414, 0.016158, 0.666667, -0.820099, -0.780431, -0.18334, 0.068522, 0.2418, -0.132988, -0.358002, 0.317591, -0.160678, -0.277564, 0.001053, 0.118986, 0.118986, 0.189051, 0.140503]"
Cc1nn2ccccc2c1C(=O)Nc1ccc2c(c1)OCCO2,"[-0.398137, 0.285926, -0.479635, 0.200593, -0.015253, -0.157593, -0.062941, -0.163147, 0.144629, -0.321825, 0.589261, -0.634686, -0.404974, 0.244217, -0.208945, -0.180127, 0.124879, 0.163735, -0.309815, -0.267982, 0.019788, 0.019468, -0.278409, 0.142369, 0.142369, 0.142369, 0.15122, 0.140294, 0.129266, 0.132466, 0.317147, 0.119491, 0.136308, 0.163183, 0.093623, 0.093623, 0.093623, 0.093623]"
Clc1cc(/C=C/[C]2[N][C@H]3N(C)C(=O)N(C)C(=O)[C@@H]3N2C)ccc1,"[-0.149651, 0.161975, -0.208067, 0.110535, -0.075004, -0.203472, 0.39043, -0.582191, 0.216446, -0.206242, -0.195679, 0.600327, -0.633795, -0.200293, -0.203685, 0.532625, -0.557728, -0.105393, -0.153542, -0.219249, -0.14375, -0.064869, -0.163892, 0.144237, 0.12776, 0.15313, 0.076474, 0.113998, 0.113998, 0.113998, 0.123758, 0.123758, 0.123758, 0.132271, 0.111119, 0.111119, 0.111119, 0.119181, 0.118022, 0.136467]"
COC(=O)C1CCCCC1(C)NS(=O)(=O)c1cn(C)c(C)n1,"[-0.132987, -0.214349, 0.631883, -0.633328, -0.194676, -0.129694, -0.129144, -0.112808, -0.204769, 0.345252, -0.438715, -0.60726, 1.239779, -0.677314, -0.677314, -0.075446, -0.087831, 0.048366, -0.236998, 0.362331, -0.425947, -0.491963, 0.114457, 0.114457, 0.114457, 0.121256, 0.086636, 0.086636, 0.066752, 0.066752, 0.070746, 0.070746, 0.090063, 0.090063, 0.127966, 0.127966, 0.127966, 0.32374, 0.185671, 0.134666, 0.134666, 0.134666, 0.150867, 0.150867, 0.150867]"
[NH3+][C@H]1C[C@@H]2CC[C@H](C1)N2c1cc(F)c(F)cc1F,"[-0.479186, 0.213134, -0.249022, 0.123503, -0.185736, -0.182468, 0.126313, -0.25403, -0.253204, 0.081737, -0.286355, 0.17109, -0.139024, 0.179531, -0.138645, -0.333567, 0.209777, -0.141787, 0.40051, 0.40051, 0.40051, 0.071195, 0.101, 0.101, 0.074236, 0.088421, 0.088421, 0.088421, 0.088421, 0.074236, 0.101, 0.101, 0.163663, 0.195396]"
FC(F)(F)c1c2c(c(C[C@H]([NH3+])C)c3c1CCO3)CCO2,"[-0.259313, 0.799271, -0.258523, -0.260194, -0.301552, 0.206923, -0.04678, -0.007271, -0.221591, 0.249816, -0.497226, -0.404948, 0.131943, 0.014301, -0.189767, 0.076822, -0.273873, -0.183794, 0.081729, -0.286422, 0.111772, 0.11178, 0.069493, 0.41063, 0.41081, 0.397187, 0.1268, 0.127121, 0.127064, 0.107933, 0.105737, 0.076482, 0.078764, 0.102743, 0.106343, 0.079551, 0.080238]"
CCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)[NH+]=C1N,"[-0.372859, 0.129411, -0.306375, 0.635273, -0.554832, -0.207137, -0.098163, -0.041187, -0.057679, 0.205873, -0.180416, -0.127621, 0.072723, -0.114238, 0.051586, -0.074052, -0.420658, 0.558318, -0.664011, 0.120257, 0.120257, 0.120257, 0.073512, 0.073512, 0.168497, 0.168497, 0.102937, 0.102937, 0.156057, 0.146036, 0.404999, 0.404143, 0.404143]"
CCc1n[nH]c(C[NH+]2CCc3[nH]c4ccccc4c3C2)c1C,"[-0.319617, -0.118157, 0.141521, -0.43106, -0.128363, 0.075668, -0.112567, -0.007608, -0.027035, -0.199813, 0.162681, -0.334482, 0.164309, -0.202812, -0.124019, -0.143171, -0.146851, -0.033678, -0.153731, -0.037839, -0.052817, -0.344431, 0.103335, 0.103335, 0.103335, 0.0877, 0.0877, 0.36249, 0.151377, 0.151377, 0.326819, 0.115274, 0.115274, 0.118651, 0.118651, 0.369533, 0.128823, 0.104526, 0.101266, 0.11256, 0.124595, 0.124595, 0.120883, 0.120883, 0.120883]"
CCOC(=O)c1cccc2nc(-c3ccccc3F)n(N)c12,"[-0.366432, 0.121273, -0.282684, 0.59927, -0.577748, -0.13834, -0.097138, -0.109913, -0.128993, 0.158799, -0.579257, 0.274798, -0.123715, -0.088785, -0.120078, -0.048996, -0.226979, 0.273349, -0.151815, 0.105844, -0.590156, 0.046789, 0.11986, 0.11986, 0.11986, 0.073303, 0.073303, 0.118871, 0.119761, 0.134533, 0.133711, 0.11962, 0.121102, 0.155279, 0.32092, 0.32092]"
O=C1CC(NS(=O)(=O)c2cccc(F)c2)CN1,"[-0.736825, 0.617698, -0.345238, 0.188072, -0.579471, 1.201678, -0.633621, -0.633621, -0.089727, -0.110842, -0.045859, -0.201131, 0.312165, -0.161306, -0.217784, -0.029493, -0.410494, 0.1428, 0.1428, 0.069457, 0.370033, 0.134356, 0.133144, 0.16161, 0.166122, 0.086303, 0.086303, 0.382875]"
COc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1,"[-0.128547, -0.258925, 0.25479, -0.227611, -0.116618, 0.045155, -0.03047, -0.315208, 0.055898, 0.017634, -0.163004, -0.050442, -0.050091, 0.016136, -0.116593, -0.240762, -0.268527, 0.05083, -0.120941, -0.239073, 0.104924, 0.104924, 0.104924, 0.127771, 0.113067, 0.143322, 0.13633, 0.101248, 0.101248, 0.101248, 0.101248, 0.129665, 0.134173, 0.141441, 0.113067, 0.127771]"
[S@+](O)(c1ccccc1)[C@H]([C@@H](O)C(=O)NO)CCCC,"[0.633473, -0.511057, -0.066508, -0.094071, -0.080446, -0.054064, -0.076638, -0.091549, -0.131498, 0.111831, -0.556227, 0.462717, -0.610567, -0.214166, -0.447572, -0.177742, -0.128715, -0.070601, -0.328567, 0.502829, 0.144456, 0.127922, 0.124866, 0.128846, 0.142047, 0.15779, 0.105821, 0.432134, 0.337997, 0.436488, 0.122567, 0.097386, 0.082782, 0.058065, 0.068369, 0.066983, 0.097344, 0.100099, 0.097175]"
COc1ncccc1N(C)C(=O)C(C)OC1CCCC(C)C1,"[-0.126105, -0.197267, 0.345718, -0.467417, 0.111659, -0.174436, -0.095517, 0.029814, -0.138773, -0.228611, 0.469092, -0.643152, 0.125898, -0.38214, -0.378929, 0.211817, -0.202587, -0.112325, -0.164045, 0.09465, -0.367463, -0.236344, 0.105715, 0.105715, 0.105715, 0.096495, 0.130518, 0.147175, 0.121708, 0.121708, 0.121708, 0.068028, 0.128894, 0.128894, 0.128894, 0.047224, 0.078882, 0.078882, 0.069602, 0.069602, 0.072769, 0.072769, 0.042737, 0.102221, 0.102221, 0.102221, 0.088081, 0.088081]"
O=C1c2c(O)c(OC)c(O)cc2C(=O)C2=C1O[C@H](C)C2(C)C,"[-0.530444, 0.407541, -0.214237, 0.271181, -0.478551, -0.00805, -0.225345, -0.130594, 0.283071, -0.483795, -0.23936, -0.018366, 0.436168, -0.536061, -0.204921, 0.161741, -0.255795, 0.21329, -0.395885, 0.177175, -0.383905, -0.383905, 0.450709, 0.103428, 0.103428, 0.103428, 0.472563, 0.151283, 0.065874, 0.128456, 0.128456, 0.128456, 0.117161, 0.117161, 0.117161, 0.117161, 0.117161, 0.117161]"
COc1ccc(C=Cc2ccnc(N)c2)cc1OC,"[-0.136485, -0.190059, 0.148786, -0.220344, -0.137015, 0.084587, -0.112803, -0.159722, 0.170296, -0.256329, 0.122623, -0.568639, 0.466999, -0.727296, -0.320115, -0.252097, 0.149608, -0.246594, -0.126062, 0.102269, 0.102269, 0.102269, 0.131749, 0.114122, 0.111449, 0.113747, 0.120896, 0.086023, 0.369667, 0.369667, 0.145703, 0.134019, 0.102269, 0.102269, 0.102269]"
O1C2=C([C@@H]3[C@](C)([C@H]4[C@@]5(C[C@](O)(CO)[C@@H](C5)CC4)CC3)CC2)CC1,"[-0.357409, 0.178191, -0.101802, -0.024526, 0.129348, -0.380054, -0.070533, 0.141917, -0.288559, 0.292457, -0.657414, 0.042947, -0.612266, -0.062612, -0.223602, -0.145989, -0.14503, -0.183358, -0.144386, -0.169214, -0.18638, -0.17909, 0.088597, 0.049934, 0.106922, 0.106922, 0.106922, 0.049137, 0.096426, 0.096426, 0.428079, 0.065825, 0.065825, 0.406495, 0.065111, 0.089294, 0.089294, 0.073257, 0.073257, 0.068654, 0.068654, 0.073775, 0.073775, 0.075738, 0.075738, 0.077172, 0.077172, 0.094986, 0.094986, 0.087657, 0.087657, 0.06684, 0.06684]"
Cc1ccc2nc(Cl)c(C3NC(=O)C4CC(O)C[NH+]34)cc2c1,"[-0.379457, 0.165619, -0.119271, -0.167967, 0.224025, -0.477284, 0.308531, -0.114312, -0.099861, 0.237694, -0.450778, 0.550296, -0.642606, 0.016528, -0.251902, 0.258562, -0.589644, -0.093002, -0.063055, -0.088648, 0.032409, -0.205611, 0.123796, 0.123796, 0.123796, 0.12453, 0.125684, 0.133496, 0.396356, 0.158225, 0.116984, 0.116984, 0.056127, 0.436002, 0.129969, 0.129969, 0.364285, 0.161383, 0.128347]"
Clc1c(NC(=O)[C](C(=O)C)[CH]N(C)C)ccc(Cl)c1,"[-0.092714, 0.083243, 0.173095, -0.43811, 0.555889, -0.655244, -0.351465, 0.529917, -0.614742, -0.470967, 0.075727, 0.103755, -0.244067, -0.244067, -0.140845, -0.159289, 0.160681, -0.137999, -0.225547, 0.325711, 0.147602, 0.147602, 0.147602, 0.126671, 0.126259, 0.126259, 0.126259, 0.126259, 0.126259, 0.126259, 0.144002, 0.13688, 0.159126]"
N#Cc1c(Cl)csc1NC(=O)Cc1ccc(-n2cccn2)cc1,"[-0.51479, 0.344353, -0.165547, 0.119427, -0.077251, -0.274347, 0.127519, 0.178697, -0.381732, 0.639661, -0.613952, -0.338485, 0.114482, -0.130918, -0.171633, 0.140807, 0.158098, -0.069324, -0.235619, 0.013655, -0.399614, -0.171633, -0.130918, 0.215313, 0.368963, 0.15551, 0.15551, 0.12373, 0.125755, 0.15823, 0.154823, 0.131743, 0.125755, 0.12373]"
Cc1cnn(C)c1C(=O)N=c1sc2ccccc2n1C,"[-0.353075, 0.072944, -0.087949, -0.403724, 0.231025, -0.250062, -0.104786, 0.567645, -0.615607, -0.548028, 0.319732, -0.000408, -0.02399, -0.119655, -0.100816, -0.082568, -0.179884, 0.120417, -0.009467, -0.214359, 0.121298, 0.121298, 0.121298, 0.141883, 0.127654, 0.127654, 0.127654, 0.133941, 0.114684, 0.117052, 0.137571, 0.130209, 0.130209, 0.130209]"
Cc1cc(NC(=O)C2CC2c2ccco2)ccc1C(=O)[O-],"[-0.371584, 0.153713, -0.269646, 0.248251, -0.417201, 0.593075, -0.634332, -0.178357, -0.225893, -0.090683, 0.204458, -0.276381, -0.209721, -0.005697, -0.165938, -0.208836, -0.108345, -0.147079, 0.72505, -0.827963, -0.828279, 0.121748, 0.121748, 0.121748, 0.139244, 0.363687, 0.134319, 0.126928, 0.126928, 0.116357, 0.158965, 0.146672, 0.125156, 0.119401, 0.118486]"
[NH3+]C(C(=O)[O-])c1ccc2ccccc2c1Br,"[-0.447736, 0.013263, 0.660033, -0.786464, -0.785716, 0.009693, -0.132485, -0.130894, 0.075225, -0.141886, -0.0906, -0.081933, -0.14149, 0.028415, 0.006714, -0.073232, 0.389191, 0.389191, 0.389191, 0.143693, 0.131362, 0.123941, 0.120549, 0.113497, 0.116634, 0.101844]"
CC(C)[NH2+]C(C)(Cn1ncc2ccccc12)C(=O)[O-],"[-0.395776, 0.246316, -0.395776, -0.286886, 0.148987, -0.418489, -0.134587, 0.112801, -0.363072, -0.038729, -0.021834, -0.117868, -0.12644, -0.083911, -0.174453, 0.100531, 0.642468, -0.783849, -0.7452, 0.128529, 0.128529, 0.128529, 0.081514, 0.128529, 0.128529, 0.128529, 0.352922, 0.352922, 0.137984, 0.137984, 0.137984, 0.124641, 0.124641, 0.140786, 0.120857, 0.108929, 0.111543, 0.131886]"
Cn1ccnc1N1CCN(C(=O)C2CC2c2ccco2)CC1,"[-0.22434, 0.013683, -0.143581, -0.061142, -0.588831, 0.355687, -0.2534, -0.040899, -0.038093, -0.164101, 0.540399, -0.691102, -0.165564, -0.231409, -0.080672, 0.20947, -0.270144, -0.207385, -0.004214, -0.170934, -0.038093, -0.040899, 0.123845, 0.123845, 0.123845, 0.145243, 0.126007, 0.086922, 0.086922, 0.09362, 0.09362, 0.12806, 0.131602, 0.131602, 0.109936, 0.158227, 0.146119, 0.125059, 0.09362, 0.09362, 0.086922, 0.086922]"
C#CC[NH2+]C1CCc2ccc(OC(=O)N(C)CC)cc21,"[-0.347555, -0.019114, 0.008885, -0.230385, 0.108127, -0.18414, -0.157927, 0.067624, -0.124443, -0.193889, 0.264219, -0.306757, 0.689234, -0.67253, -0.194729, -0.217634, 0.031309, -0.359289, -0.241711, -0.0033, 0.281521, 0.153186, 0.153186, 0.36859, 0.36859, 0.090136, 0.105545, 0.105545, 0.0934, 0.0934, 0.122611, 0.139514, 0.114848, 0.114848, 0.114848, 0.079061, 0.079061, 0.116306, 0.116306, 0.116306, 0.157199]"
Clc1c(CSCC(O)(C([O-])=O)CC([O-])=O)ccc(Cl)c1,"[-0.111516, 0.123297, 0.042906, -0.171477, -0.155919, -0.212189, 0.261799, -0.649972, 0.635875, -0.816386, -0.789036, -0.379993, 0.746091, -0.825455, -0.764931, -0.105583, -0.167348, 0.170755, -0.134602, -0.229581, 0.130887, 0.106541, 0.114259, 0.120763, 0.375885, 0.140668, 0.111458, 0.130665, 0.142352, 0.159786]"
S1C(=O)N(N(N=O)C)C(=O)C(c2ccccc2)(c2ccccc2)C1,"[-0.031466, 0.459214, -0.506081, -0.188531, 0.162026, 0.082954, -0.350178, -0.283488, 0.501308, -0.471624, -0.026905, 0.061328, -0.147729, -0.093923, -0.101883, -0.095054, -0.130168, 0.043606, -0.134349, -0.085437, -0.102325, -0.078036, -0.153741, -0.21227, 0.170382, 0.14101, 0.143781, 0.125689, 0.107862, 0.105801, 0.109148, 0.107096, 0.119896, 0.111353, 0.109176, 0.112142, 0.093737, 0.152621, 0.173058]"
Cc1c(CO)c2ccccc2n1C(=O)OC(C)(C)C,"[-0.389745, 0.202553, -0.148206, 0.127081, -0.645547, -0.017812, -0.138227, -0.120399, -0.102949, -0.188525, 0.137411, -0.216601, 0.726737, -0.597521, -0.343665, 0.459016, -0.435036, -0.435036, -0.435036, 0.135175, 0.135175, 0.135175, 0.064507, 0.064507, 0.421807, 0.112293, 0.105264, 0.106489, 0.116327, 0.129421, 0.129421, 0.129421, 0.129421, 0.129421, 0.129421, 0.129421, 0.129421, 0.129421]"
[S+](O)(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1,"[0.633172, -0.505717, -0.0539, -0.213579, 0.159604, -0.229377, -0.138039, 0.087127, -0.141476, -0.137659, 0.17031, -0.232799, -0.129323, -0.211135, -0.093668, -0.062869, -0.223242, 0.289424, -0.22349, -0.136402, -0.199155, -0.077773, 0.498011, 0.170171, 0.107181, 0.116253, 0.099311, 0.106365, 0.109725, 0.109573, 0.104693, 0.105983, 0.094192, 0.14927, 0.13364, 0.145096, 0.118552, 0.108982, 0.108597, 0.148438, 0.135933]"
COCc1nc2cc(Br)cnc2n1CC#N,"[-0.134432, -0.249732, -0.032572, 0.322944, -0.540256, 0.147542, -0.145647, 0.053378, -0.117472, 0.054823, -0.396098, 0.227792, -0.088429, -0.080699, 0.353159, -0.503573, 0.097704, 0.097704, 0.097704, 0.101241, 0.101241, 0.166995, 0.115029, 0.175825, 0.175825]"
O=C([O-])C=C(Cc1ccccc1)c1ccccc1F,"[-0.813774, 0.751344, -0.852138, -0.34992, 0.14149, -0.220991, 0.108266, -0.15859, -0.098107, -0.115995, -0.097434, -0.14636, -0.066896, -0.110599, -0.124455, -0.073071, -0.230128, 0.256544, -0.166843, 0.13641, 0.107242, 0.107212, 0.108216, 0.105081, 0.102675, 0.105284, 0.1066, 0.120827, 0.110722, 0.113048, 0.14434]"
N#Cc1nn(-c2ccc(Cl)cc2)c(=O)cc1Cl,"[-0.424113, 0.279102, 0.084128, -0.146005, 0.061259, 0.140158, -0.142945, -0.150795, 0.155556, -0.137288, -0.140841, -0.140242, 0.498479, -0.551432, -0.268554, 0.137457, -0.029388, 0.139291, 0.147456, 0.146222, 0.131026, 0.21147]"
Fc1c([C@@](O)([C@H](n2ncnc2)C)Cn2ncnc2)ccc(F)c1,"[-0.145476, 0.308602, -0.158923, 0.279735, -0.574449, 0.072119, 0.155298, -0.418915, 0.169555, -0.534206, 0.134628, -0.392375, -0.186764, 0.166768, -0.351486, 0.169067, -0.52171, 0.112351, -0.075165, -0.250369, 0.327656, -0.162281, -0.367436, 0.373875, 0.094183, 0.141093, 0.155109, 0.133644, 0.133644, 0.133644, 0.143981, 0.143981, 0.145922, 0.170089, 0.13403, 0.152472, 0.188108]"
C[NH+]1CCC(=C2c3ccccc3CCn3c(C(=O)[O-])cnc32)CC1,"[-0.247299, 0.028935, -0.02821, -0.201336, 0.100191, -0.124992, 0.026058, -0.139313, -0.105944, -0.097976, -0.15183, 0.060488, -0.192238, -0.000183, -0.034677, -0.070875, 0.674289, -0.792473, -0.834286, -0.031533, -0.528262, 0.279699, -0.201336, -0.02821, 0.141425, 0.141425, 0.141425, 0.346057, 0.117147, 0.117147, 0.111417, 0.111417, 0.115284, 0.108364, 0.103919, 0.112649, 0.103743, 0.103743, 0.090648, 0.090648, 0.127728, 0.111417, 0.111417, 0.117147, 0.117147]"
CC1COc2cc(Cl)c(N)c(Cl)c2N(C)C1=O,"[-0.339434, -0.095024, 0.058414, -0.30644, 0.168068, -0.250241, 0.052741, -0.104669, 0.184141, -0.681819, -0.030585, -0.06116, 0.016944, -0.13489, -0.216303, 0.525805, -0.626681, 0.115833, 0.115833, 0.115833, 0.101991, 0.08086, 0.08086, 0.163278, 0.358451, 0.358451, 0.116581, 0.116581, 0.116581]"
Cc1nn(-c2ccccc2)c(CSc2nnnn2C)c1C#N,"[-0.394467, 0.271069, -0.405858, 0.111117, 0.129702, -0.165191, -0.07553, -0.089788, -0.07553, -0.165191, 0.155836, -0.218278, -0.030127, 0.186868, -0.333244, -0.120649, -0.173999, 0.180746, -0.265144, -0.195138, 0.357446, -0.523176, 0.144546, 0.144546, 0.144546, 0.141492, 0.119032, 0.112346, 0.119032, 0.141492, 0.161129, 0.161129, 0.149745, 0.149745, 0.149745]"
COc1cc2oc(=O)c(CC(C)O)c(C)c2cc1Cl,"[-0.132342, -0.206825, 0.245266, -0.337869, 0.282411, -0.259866, 0.582892, -0.637807, -0.143968, -0.229632, 0.326775, -0.424417, -0.669991, 0.17849, -0.385103, -0.094805, -0.148144, 0.029521, -0.114377, 0.115878, 0.115878, 0.115878, 0.172022, 0.103939, 0.103939, 0.038223, 0.122275, 0.122275, 0.122275, 0.437074, 0.142408, 0.142408, 0.142408, 0.142915]"
CC(C)(O)c1c2ccccc2nn1-c1ccccc1,"[-0.442192, 0.408089, -0.442192, -0.623467, 0.018128, -0.061951, -0.107877, -0.130146, -0.089218, -0.175262, 0.173249, -0.503702, 0.145194, 0.131256, -0.162789, -0.075745, -0.091277, -0.075745, -0.162789, 0.126657, 0.126657, 0.126657, 0.126657, 0.126657, 0.126657, 0.441616, 0.103408, 0.108598, 0.108955, 0.124418, 0.137587, 0.116743, 0.112839, 0.116743, 0.137587]"
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)c1c(C)nn(-c2ccccc2)c1CC(=O)C,"[-0.826235, 0.708686, -0.794593, -0.292573, 0.277298, -0.380015, -0.47318, 0.093993, 0.150344, -0.179306, -0.07687, -0.106486, -0.076774, -0.171687, 0.171936, -0.328003, 0.617784, -0.570463, -0.482234, 0.126672, 0.131809, 0.131055, 0.122152, 0.115288, 0.107972, 0.115483, 0.120607, 0.142355, 0.15425, 0.142047, 0.165396, 0.163293]"
COc1ccccc1-c1noc2ncn(C(C)C(=O)[O-])c(=O)c12,"[-0.128403, -0.223982, 0.246742, -0.242429, -0.049142, -0.139556, -0.09444, -0.091016, 0.226653, -0.303267, -0.085209, 0.408729, -0.51014, 0.281168, -0.140986, 0.032247, -0.369133, 0.681962, -0.810312, -0.764556, 0.543424, -0.59, -0.300242, 0.10795, 0.10795, 0.10795, 0.135567, 0.115748, 0.113881, 0.118211, 0.129549, 0.096014, 0.129689, 0.129689, 0.129689]"
OCCc1nc2cccc(F)c2n1C1(c2ccccc2)CC1,"[-0.641003, 0.157655, -0.273865, 0.365741, -0.575696, 0.171152, -0.195058, -0.074038, -0.250162, 0.220613, -0.141824, -0.023039, -0.120876, 0.190147, 0.022744, -0.137118, -0.091631, -0.105237, -0.091631, -0.137118, -0.266188, -0.266188, 0.441176, 0.05223, 0.05223, 0.123983, 0.123983, 0.127239, 0.111659, 0.145123, 0.109098, 0.107331, 0.108883, 0.107331, 0.109098, 0.135814, 0.135814, 0.135814, 0.135814]"
P([O-])([O-])(=O)OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O,"[1.549771, -1.048727, -1.048727, -1.071896, -0.521308, 0.039002, 0.156838, -0.580532, 0.213585, -0.593622, -0.322305, 0.399161, -0.464135, 0.562947, -0.723884, -0.74091, 0.056323, 0.056323, 0.040172, 0.381708, 0.029681, 0.371187, 0.129674, 0.129674]"
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1,"[-0.627268, 0.356379, -0.233007, -0.046462, -0.207933, 1.226114, -0.639914, -0.639914, -0.600054, 0.59791, -0.603342, 0.151228, -0.165232, -0.114452, -0.100233, -0.193714, 0.174757, -0.258283, -0.046462, -0.233007, 0.377082, 0.377082, 0.146592, 0.126227, 0.405651, 0.130068, 0.112194, 0.111486, 0.143686, 0.126227, 0.146592]"
OC(C1=CCC(Cl)(Cl)C=C1)c1ccccc1,"[-0.627443, 0.18952, 0.006668, -0.101319, -0.213956, 0.336678, -0.204028, -0.204028, -0.208471, -0.080883, 0.02267, -0.138699, -0.097691, -0.103665, -0.097691, -0.138699, 0.433744, 0.046438, 0.112706, 0.134469, 0.134469, 0.141209, 0.123019, 0.108321, 0.107777, 0.102786, 0.107777, 0.108321]"
[NH2+]1[C@]2(C)c3c(cccc3)[C@H]1Cc1c(cccc1)[C@H]2C,"[-0.267107, 0.24821, -0.423147, -0.025007, 0.003276, -0.133576, -0.097743, -0.099914, -0.11178, 0.129716, -0.218718, 0.049315, 0.017683, -0.142022, -0.10743, -0.101427, -0.150938, -0.038408, -0.356868, 0.372359, 0.362859, 0.139657, 0.141301, 0.138309, 0.124589, 0.112907, 0.113014, 0.115424, 0.110263, 0.113378, 0.108103, 0.111279, 0.110594, 0.109579, 0.111127, 0.084632, 0.111871, 0.118097, 0.116542]"
C[NH+](C)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,"[-0.238524, 0.078448, -0.238524, -0.069242, -0.053054, -0.180657, 0.047918, 0.234528, -0.3836, -0.3836, -0.3836, -0.206859, 0.043652, -0.213013, -0.066518, 0.053, -0.362655, 0.053, -0.066518, 0.192817, -0.502308, 0.141101, 0.141101, 0.141101, 0.324229, 0.141101, 0.141101, 0.141101, 0.123937, 0.123937, 0.125274, 0.108881, 0.108881, 0.108881, 0.108881, 0.108881, 0.108881, 0.108881, 0.108881, 0.108881, 0.113553, 0.083002, 0.083002, 0.067987, 0.067987, 0.067987, 0.067987, 0.083002, 0.083002, 0.403885]"
O=C1N[C@H](C)CCCCCCCCC[C@H](OC)C(=O)/C=C\1,"[-0.722504, 0.593108, -0.424585, 0.217656, -0.385913, -0.195599, -0.122522, -0.119673, -0.129008, -0.12088, -0.11628, -0.111664, -0.124074, -0.193791, 0.070294, -0.292279, -0.131448, 0.425961, -0.497903, -0.193664, -0.120156, 0.351732, 0.022144, 0.121019, 0.121019, 0.121019, 0.081979, 0.081979, 0.069748, 0.069748, 0.064232, 0.064232, 0.063247, 0.063247, 0.063247, 0.063247, 0.063247, 0.063247, 0.066745, 0.066745, 0.068002, 0.068002, 0.095358, 0.095358, 0.07503, 0.099491, 0.099491, 0.099491, 0.132594, 0.180281]"
CC(=O)Nc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,"[-0.504257, 0.680937, -0.604855, -0.414165, 0.357974, -0.427427, -0.04221, 1.095263, -0.636894, -0.636894, -0.141502, -0.070977, -0.1497, 0.196135, -0.384371, -0.1497, -0.070977, 0.010807, 0.004452, 0.085921, 0.17084, 0.17084, 0.17084, 0.390784, 0.126095, 0.131122, 0.128233, 0.128233, 0.128233, 0.131122, 0.126095]"
O(c1ccccc1)CC[NH2+]CC1OCC(c2ccccc2)OC1,"[-0.266778, 0.261758, -0.226868, -0.074932, -0.147604, -0.067977, -0.244321, 0.020508, -0.042823, -0.16238, -0.093794, 0.143568, -0.329393, -0.008767, 0.135805, 0.019592, -0.138604, -0.097637, -0.108177, -0.094806, -0.146929, -0.334159, -0.014783, 0.13343, 0.108247, 0.106053, 0.107542, 0.129854, 0.102293, 0.094079, 0.118718, 0.13503, 0.361809, 0.336978, 0.121192, 0.125609, 0.07934, 0.069814, 0.100326, 0.06949, 0.106313, 0.107994, 0.106518, 0.107988, 0.115297, 0.103285, 0.072299]"
CC1=NC(C)=C(C(N)=O)C(c2cccs2)C1C(N)=O,"[-0.433426, 0.381745, -0.504321, 0.266481, -0.401873, -0.22224, 0.646314, -0.668047, -0.71522, 0.004789, -0.006021, -0.174743, -0.124837, -0.199166, 0.059396, -0.240982, 0.648687, -0.677572, -0.696121, 0.146872, 0.146872, 0.146872, 0.133724, 0.133724, 0.133724, 0.379997, 0.379997, 0.099059, 0.142263, 0.129858, 0.161156, 0.147616, 0.387712, 0.387712]"
CCNC(=O)C1CN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)C1,"[-0.355791, 0.094462, -0.413069, 0.570314, -0.677602, -0.136837, -0.037965, -0.168268, 0.549248, -0.611241, -0.369476, 0.172839, -0.600513, -0.00277, -0.13199, -0.082054, -0.095888, -0.082054, -0.13199, 0.695256, -0.23864, -0.23864, -0.23864, -0.037965, 0.115009, 0.115009, 0.115009, 0.054034, 0.054034, 0.339257, 0.125711, 0.092214, 0.092214, 0.158785, 0.158785, 0.402495, 0.118372, 0.108108, 0.109329, 0.108108, 0.118372, 0.092214, 0.092214]"
c1cnc2c(-c3nn4c(C5CC5)nnc4s3)cnn2c1,"[-0.205668, 0.156459, -0.380672, 0.256238, -0.179428, 0.190725, -0.273463, 0.069414, 0.269336, -0.085047, -0.209173, -0.208781, -0.385173, -0.392074, 0.191122, 0.042771, 0.061361, -0.368382, 0.158053, 0.060381, 0.16642, 0.119401, 0.117414, 0.124667, 0.123238, 0.117703, 0.126793, 0.159279, 0.177084]"
Clc1ccc(P([O-])(=O)c2ccc(Cl)cc2)cc1,"[-0.163315, 0.160352, -0.170756, -0.060819, -0.185543, 1.062281, -0.876287, -0.875815, -0.185543, -0.060819, -0.170756, 0.160352, -0.163315, -0.170756, -0.060819, -0.060819, -0.170756, 0.132585, 0.115699, 0.115699, 0.132585, 0.132585, 0.115699, 0.115699, 0.132585]"
NC(=O)c1c(N)n(C(=O)c2ccc(F)cc2)c2ccccc12,"[-0.708102, 0.627856, -0.745887, -0.361444, 0.418457, -0.608626, -0.193414, 0.544875, -0.540375, -0.083099, -0.07441, -0.222918, 0.311994, -0.164274, -0.222918, -0.07441, 0.11217, -0.17666, -0.115864, -0.10963, -0.167724, 0.037244, 0.376655, 0.376655, 0.363901, 0.363901, 0.135339, 0.15983, 0.15983, 0.135339, 0.106545, 0.106981, 0.106831, 0.125352]"
COc1ccc(C2CCCN2c2nccn3cnnc23)cc1,"[-0.132393, -0.256991, 0.256031, -0.226152, -0.122134, 0.009823, 0.09383, -0.164828, -0.131508, -0.017169, -0.123809, 0.282507, -0.479935, 0.042722, -0.135006, 0.081833, 0.071404, -0.341692, -0.334195, 0.156216, -0.122134, -0.226152, 0.106264, 0.106264, 0.106264, 0.130647, 0.115292, 0.0615, 0.091307, 0.091307, 0.086944, 0.086944, 0.071791, 0.071791, 0.114588, 0.155104, 0.177782, 0.115292, 0.130647]"
CC1CC(=O)Nc2nnc(SCC(=O)c3ccc(F)cc3)n21,"[-0.400707, 0.233822, -0.348802, 0.640102, -0.649464, -0.43332, 0.44152, -0.457095, -0.369806, 0.22317, -0.026967, -0.286397, 0.504513, -0.533225, -0.079917, -0.050612, -0.231231, 0.327867, -0.160262, -0.231231, -0.050612, -0.160321, 0.13168, 0.13168, 0.13168, 0.077057, 0.161949, 0.161949, 0.407262, 0.164078, 0.164078, 0.125136, 0.158644, 0.158644, 0.125136]"
[NH3+]C(C(=O)[O-])(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.448929, -0.066995, 0.643332, -0.724863, -0.703695, 0.107128, -0.291549, 0.347827, -0.157655, -0.35839, 0.347827, -0.157655, -0.291549, 0.720028, -0.229924, -0.229924, -0.229924, 0.401821, 0.401821, 0.401821, 0.158675, 0.202093, 0.158675]"
COc1cc(C)c(-c2noc(C(=O)[O-])c2C)c(C)c1,"[-0.131189, -0.245962, 0.283887, -0.312588, 0.165147, -0.370226, -0.129229, 0.160454, -0.317678, -0.071143, 0.01756, 0.674553, -0.774785, -0.814458, 0.018918, -0.3424, 0.165147, -0.370226, -0.312588, 0.107255, 0.107255, 0.107255, 0.133079, 0.123084, 0.123084, 0.123084, 0.126793, 0.126793, 0.126793, 0.123084, 0.123084, 0.123084, 0.133079]"
CCOC(=O)c1nc(CC(O)C[NH3+])n2ccccc12,"[-0.365265, 0.12331, -0.277298, 0.582293, -0.655267, -0.087025, -0.445112, 0.301925, -0.301757, 0.239816, -0.608353, -0.024603, -0.446975, -0.017646, 0.012333, -0.149153, -0.054748, -0.157043, 0.134831, 0.119018, 0.119018, 0.119018, 0.070653, 0.070653, 0.142127, 0.142127, 0.047636, 0.377185, 0.112065, 0.112065, 0.403222, 0.403222, 0.403222, 0.149423, 0.142423, 0.130276, 0.132383]"
C[NH+]1Cc2cc(Br)sc2C2COCC12,"[-0.265468, 0.059765, -0.073881, 0.030535, -0.205978, 0.000647, -0.058108, 0.066957, -0.058094, -0.078608, 0.042077, -0.335993, 0.009311, 0.04823, 0.150893, 0.150893, 0.150893, 0.34761, 0.144472, 0.144472, 0.165835, 0.115634, 0.077896, 0.077896, 0.085114, 0.085114, 0.121886]"
CN1CC(C(=O)N2CCCC(c3cc(=O)nc4n3CCC4)C2)CC1=O,"[-0.215844, -0.083106, -0.044045, -0.08836, 0.501757, -0.667692, -0.142559, -0.036008, -0.136191, -0.148704, -0.06183, 0.242288, -0.37818, 0.618043, -0.73333, -0.621697, 0.430214, -0.077516, -0.02813, -0.123107, -0.228813, -0.046083, -0.294434, 0.541219, -0.708047, 0.115773, 0.115773, 0.115773, 0.08201, 0.08201, 0.103188, 0.085005, 0.085005, 0.093449, 0.093449, 0.085958, 0.085958, 0.100221, 0.168093, 0.099613, 0.099613, 0.095384, 0.095384, 0.131347, 0.131347, 0.090017, 0.090017, 0.142884, 0.142884]"
[O-]C(=O)[C@]1([NH3+])[C@@H](C([O-])=O)[C@H]2[C@@H](CCc3ccccc3)C[C@@H]1C2,"[-0.794279, 0.647719, -0.762148, 0.124512, -0.468004, -0.214067, 0.703235, -0.807874, -0.771486, -0.017197, 0.005975, -0.155192, -0.166293, 0.108601, -0.164505, -0.097374, -0.123045, -0.100573, -0.154022, -0.203296, -0.027095, -0.200299, 0.357045, 0.378957, 0.360892, 0.112805, 0.072146, 0.053365, 0.074976, 0.076125, 0.084284, 0.082861, 0.108219, 0.101437, 0.104771, 0.104599, 0.108783, 0.09505, 0.091956, 0.078408, 0.090862, 0.099163]"
O=C(C1C[NH+](Cc2cccs2)CC2OCCC12)N1CCCC1,"[-0.68723, 0.512479, -0.153637, -0.057069, 0.005688, -0.079125, -0.020297, -0.157104, -0.11793, -0.181614, 0.062701, -0.11227, 0.1615, -0.369901, 0.079607, -0.199564, -0.052345, -0.149959, -0.013007, -0.132985, -0.132985, -0.013007, 0.124445, 0.125428, 0.125428, 0.322497, 0.148773, 0.148773, 0.14529, 0.131111, 0.166775, 0.128019, 0.128019, 0.068461, 0.065318, 0.065318, 0.099784, 0.099784, 0.082162, 0.074735, 0.074735, 0.083431, 0.083431, 0.083431, 0.083431, 0.074735, 0.074735]"
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]"
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]"
Cc1c(C(=O)NCC[NH+](C)C)c(CC(C)C)nn1-c1ccccc1,"[-0.39244, 0.198987, -0.300647, 0.596091, -0.676281, -0.38799, 0.005034, -0.082132, 0.090408, -0.249901, -0.249901, 0.207797, -0.223156, 0.143262, -0.367677, -0.367677, -0.453725, 0.087975, 0.143128, -0.169952, -0.078004, -0.100605, -0.078004, -0.169952, 0.140984, 0.140984, 0.140984, 0.351793, 0.09559, 0.09559, 0.117971, 0.117971, 0.335124, 0.145047, 0.145047, 0.145047, 0.145047, 0.145047, 0.145047, 0.09994, 0.09994, 0.036749, 0.105349, 0.105349, 0.105349, 0.105349, 0.105349, 0.105349, 0.130452, 0.11471, 0.109041, 0.11471, 0.130452]"
O=C1Nc2c(cccc2)NC1C1OC(c2ccccc2)=CC1=O,"[-0.653219, 0.556185, -0.383198, 0.130813, 0.14317, -0.199923, -0.108014, -0.128572, -0.189281, -0.435479, 0.019054, 0.036198, -0.229853, 0.310683, -0.004678, -0.09825, -0.099505, -0.070572, -0.096461, -0.099651, -0.428576, 0.457702, -0.594354, 0.376913, 0.134601, 0.105005, 0.108168, 0.135035, 0.308823, 0.093677, 0.11982, 0.120886, 0.117584, 0.115047, 0.117559, 0.118581, 0.194081]"
CCCC(O)C(NC(=O)c1ccccc1)c1ccccc1,"[-0.325553, -0.065227, -0.194419, 0.208647, -0.626008, 0.061433, -0.424572, 0.559972, -0.67435, -0.050067, -0.110922, -0.093381, -0.08885, -0.093381, -0.110922, 0.055416, -0.148972, -0.093161, -0.107564, -0.093161, -0.148972, 0.098526, 0.098526, 0.098526, 0.062726, 0.062726, 0.082187, 0.082187, 0.036391, 0.426556, 0.072062, 0.318925, 0.115691, 0.1139, 0.112015, 0.1139, 0.115691, 0.116391, 0.10782, 0.105059, 0.10782, 0.116391]"
CCN(C(=O)N1CCCC1C(=O)[O-])c1ccccc1,"[-0.355361, 0.037328, -0.286554, 0.610689, -0.694038, -0.232322, -0.016243, -0.130503, -0.143672, 0.010086, 0.665951, -0.757067, -0.843704, 0.188505, -0.173387, -0.093273, -0.110138, -0.093273, -0.173387, 0.106854, 0.106854, 0.106854, 0.072543, 0.072543, 0.073388, 0.073388, 0.082799, 0.082799, 0.086056, 0.086056, 0.074553, 0.121623, 0.108667, 0.105093, 0.108667, 0.121623]"
CC(C)Sc1nnc(C2COc3ccccc3O2)o1,"[-0.370964, 0.151168, -0.370964, -0.069219, 0.319483, -0.350364, -0.313916, 0.334923, 0.080205, -0.005076, -0.253026, 0.142093, -0.198832, -0.112911, -0.109355, -0.197041, 0.146737, -0.272131, -0.196911, 0.122234, 0.122234, 0.122234, 0.079695, 0.122234, 0.122234, 0.122234, 0.127174, 0.104012, 0.104012, 0.139047, 0.109244, 0.109244, 0.140273]"
ClCC(=O)Nc1c(C(=O)c2ccccc2)n2c(c1C#N)CCC2,"[-0.144387, -0.206862, 0.615928, -0.653228, -0.387531, 0.171785, -0.11454, 0.420886, -0.538809, -0.038696, -0.120935, -0.08691, -0.092174, -0.088129, -0.121899, 0.012734, 0.188724, -0.196559, 0.351777, -0.517374, -0.19103, -0.120892, -0.027708, 0.151778, 0.174386, 0.364726, 0.119003, 0.113399, 0.1122, 0.114758, 0.122755, 0.120717, 0.120876, 0.095463, 0.095161, 0.093949, 0.086657]"
O=c1[nH]nc(SCc2ccccc2Br)n1C1CC1,"[-0.710946, 0.605901, -0.254249, -0.362313, 0.216809, -0.039259, -0.176221, 0.064964, -0.1271, -0.09439, -0.073058, -0.141717, 0.064264, -0.124987, -0.183608, 0.122535, -0.249894, -0.249894, 0.39372, 0.11864, 0.11864, 0.128587, 0.113805, 0.121411, 0.130753, 0.089992, 0.124404, 0.124404, 0.124404, 0.124404]"
Cc1[nH]nc(COc2ccccc2C(C)(C)C)c1C[NH3+],"[-0.397965, 0.219686, -0.135031, -0.426179, 0.129634, 0.005336, -0.218206, 0.217168, -0.251875, -0.085229, -0.146935, -0.139841, -0.052876, 0.253687, -0.385717, -0.385717, -0.385717, -0.188669, 0.046885, -0.446757, 0.140112, 0.140112, 0.140112, 0.365229, 0.096001, 0.096001, 0.129338, 0.106901, 0.103539, 0.107565, 0.105686, 0.105686, 0.105686, 0.105686, 0.105686, 0.105686, 0.105686, 0.105686, 0.105686, 0.106668, 0.106668, 0.394966, 0.394966, 0.394966]"
CS(=O)c1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2,"[-0.47376, 0.646185, -0.73772, -0.12368, 0.109464, -0.485889, 0.382905, -0.018116, -0.09269, -0.145308, -0.198992, 0.171823, 0.048397, -0.117785, -0.139289, 0.084143, -0.114499, 0.097297, -0.112454, -0.189294, -0.305482, 0.177277, 0.177277, 0.177277, 0.105934, 0.150485, 0.102993, 0.102993, 0.108549, 0.108549, 0.080323, 0.126092, 0.147856, 0.149139]"
Cc1nnc(-c2ccccc2Br)nc1C#N,"[-0.420987, 0.259865, -0.188689, -0.241059, 0.344167, -0.05181, -0.096549, -0.091058, -0.060297, -0.138029, 0.088796, -0.108714, -0.340726, 0.159647, 0.29075, -0.393315, 0.148709, 0.16228, 0.161882, 0.128562, 0.122429, 0.125428, 0.138719]"
Clc1c2ncccc2c2n(C[C@@H]([NH3+])C)ccc2c1,"[-0.15682, 0.061081, 0.156508, -0.430294, 0.114068, -0.146504, -0.073488, -0.023471, 0.046347, -0.008072, -0.119875, 0.227335, -0.470576, -0.404011, -0.060069, -0.263573, 0.026047, -0.171829, 0.089554, 0.128638, 0.125781, 0.126408, 0.124081, 0.082753, 0.40597, 0.396728, 0.394856, 0.127958, 0.127517, 0.127967, 0.144315, 0.146632, 0.14804]"
CCOc1cc(Sc2nnc(N3CCCC3)s2)ncn1,"[-0.363886, 0.118775, -0.244641, 0.482545, -0.324567, 0.215622, 0.053013, 0.095707, -0.328755, -0.48432, 0.204219, -0.086804, -0.01092, -0.13567, -0.13567, -0.01092, -0.066837, -0.203895, 0.277236, -0.494205, 0.119579, 0.119579, 0.119579, 0.07316, 0.07316, 0.19899, 0.06861, 0.06861, 0.084178, 0.084178, 0.084178, 0.084178, 0.06861, 0.06861, 0.128775]"
COc1cccc(SCC(=O)c2ccccc2)c1OC,"[-0.131688, -0.207511, 0.165855, -0.23469, -0.073126, -0.165618, -0.019248, -0.100085, -0.290744, 0.501736, -0.550813, -0.057197, -0.095929, -0.102558, -0.063175, -0.102339, -0.085665, 0.092403, -0.227972, -0.128366, 0.108018, 0.108018, 0.108018, 0.130966, 0.113222, 0.116296, 0.158264, 0.158264, 0.118106, 0.117473, 0.114226, 0.117473, 0.118106, 0.09676, 0.09676, 0.09676]"
CCOc1c(F)cc(C2(C)COCC[NH2+]2)cc1Cl,"[-0.364311, 0.113536, -0.221607, 0.081637, 0.19939, -0.13908, -0.258763, 0.035618, 0.232976, -0.430504, -0.027202, -0.299245, 0.040653, -0.040839, -0.236818, -0.223666, 0.069991, -0.106917, 0.116555, 0.116555, 0.116555, 0.070653, 0.070653, 0.162084, 0.142335, 0.142335, 0.142335, 0.096595, 0.096595, 0.082953, 0.082953, 0.122673, 0.122673, 0.36737, 0.36737, 0.155905]"
CC1CC(NC(=O)c2c(O)cc(F)cc2F)CC(C)O1,"[-0.408116, 0.275947, -0.260062, 0.194599, -0.433011, 0.587887, -0.697941, -0.331684, 0.386428, -0.492246, -0.419215, 0.380657, -0.15511, -0.419487, 0.35016, -0.145197, -0.260062, 0.275947, -0.408116, -0.415337, 0.11558, 0.11558, 0.11558, 0.034374, 0.09843, 0.09843, 0.058258, 0.328232, 0.470257, 0.189786, 0.191483, 0.09843, 0.09843, 0.034374, 0.11558, 0.11558, 0.11558]"
O=c1c2sccc2ncn1Nc1cccc(Cl)n1,"[-0.629971, 0.496749, -0.234294, 0.136739, -0.136172, -0.185605, 0.250284, -0.450637, 0.193205, 0.004117, -0.368548, 0.371726, -0.22861, 0.016434, -0.219612, 0.321832, -0.137735, -0.466193, 0.1856, 0.157571, 0.1508, 0.339742, 0.14363, 0.132321, 0.156627]"
COc1ccccc1C1(c2nc(CC(=O)[O-])cs2)CCC1,"[-0.139473, -0.174172, 0.215016, -0.247196, -0.077994, -0.143447, -0.135012, -0.057848, 0.083032, 0.180271, -0.455087, 0.251756, -0.328853, 0.750008, -0.823712, -0.844175, -0.280937, 0.040735, -0.184177, -0.126087, -0.16363, 0.100984, 0.101539, 0.111465, 0.125452, 0.108468, 0.107792, 0.103682, 0.127913, 0.117181, 0.175162, 0.089046, 0.076287, 0.075332, 0.074468, 0.075519, 0.090693]"
COC(=O)C(O)C(O)Cn1cnc2c(N)ncnc12,"[-0.130894, -0.236403, 0.577703, -0.573169, 0.045544, -0.578892, 0.189409, -0.608374, -0.091997, -0.030647, 0.137015, -0.48777, -0.040282, 0.453609, -0.629345, -0.589231, 0.289351, -0.550803, 0.271191, 0.115691, 0.115691, 0.115691, 0.105808, 0.450267, 0.054919, 0.428718, 0.098794, 0.098794, 0.140184, 0.386219, 0.386219, 0.086993]"
Cc1nc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)cs1,"[-0.403947, 0.286386, -0.452938, 0.077024, 0.565922, -0.597147, -0.372167, 0.181806, -0.206491, -0.039273, -0.248099, 0.356035, -0.557933, -0.287922, 1.303555, -0.577088, -0.621546, -0.618072, -0.217861, 0.073215, 0.15116, 0.15116, 0.15116, 0.13424, 0.113204, 0.150541, 0.464736, 0.15702, 0.228988, 0.228988, 0.228988, 0.196353]"
COc1ccccc1C(C)(C)c1cc(C(=O)[O-])no1,"[-0.136896, -0.19123, 0.220315, -0.246431, -0.079659, -0.133908, -0.136506, -0.05489, 0.151801, -0.385962, -0.377497, 0.211379, -0.297253, 0.088791, 0.692564, -0.808571, -0.780803, -0.320216, -0.05445, 0.104287, 0.104287, 0.104287, 0.126316, 0.107261, 0.105401, 0.104252, 0.118069, 0.118069, 0.118069, 0.118069, 0.118069, 0.118069, 0.174919]"
Nc1cc(N2CCc3ccccc32)nn1-c1ccccc1,"[-0.700576, 0.368734, -0.47929, 0.301928, -0.181729, -0.001273, -0.175512, 0.024459, -0.144837, -0.14079, -0.099222, -0.206647, 0.139377, -0.518772, 0.008531, 0.158851, -0.178177, -0.081032, -0.115113, -0.07964, -0.172387, 0.367441, 0.367441, 0.176784, 0.070697, 0.070697, 0.099125, 0.099125, 0.113316, 0.101911, 0.107787, 0.116853, 0.124114, 0.113041, 0.107629, 0.113041, 0.124114]"
S([O-])(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"[1.179766, -0.689753, -0.680304, -0.691076, 0.226833, -0.158208, -0.157601, 0.314652, -0.16145, -0.161468, 0.257367, -0.152523, -0.151931, 0.648312, -0.209098, -0.209809, -0.20371]"
CN1c2ccccc2C(=O)N[C@@H]1C=Cc1ccco1,"[-0.216281, -0.189197, 0.189617, -0.210703, -0.04861, -0.142254, -0.071022, -0.165525, 0.575065, -0.717263, -0.454914, 0.253694, -0.168226, -0.16787, 0.206359, -0.230364, -0.205846, 0.03142, -0.167914, 0.110972, 0.110972, 0.110972, 0.123765, 0.111555, 0.112488, 0.107783, 0.37107, 0.038727, 0.123204, 0.141287, 0.157356, 0.149951, 0.129731]"
Cc1cc(C)c(-c2cc(C)n(C)c(=O)c2C(=O)[O-])c(C)c1,"[-0.372659, 0.171086, -0.252155, 0.132486, -0.368734, -0.091675, 0.158783, -0.311647, 0.2764, -0.412558, -0.050741, -0.219093, 0.4789, -0.706542, -0.280321, 0.720746, -0.803195, -0.806507, 0.132486, -0.368734, -0.252155, 0.117346, 0.117346, 0.117346, 0.116506, 0.116408, 0.116408, 0.116408, 0.140683, 0.14254, 0.14254, 0.14254, 0.124676, 0.124676, 0.124676, 0.116408, 0.116408, 0.116408, 0.116506]"
COc1ccc(OC)c(C(C)(C#N)[NH+]2CCOCC2)c1,"[-0.131272, -0.24501, 0.249799, -0.201962, -0.199368, 0.19696, -0.192607, -0.13204, -0.07669, 0.234057, -0.43412, 0.265274, -0.436833, -0.055558, -0.08828, 0.040534, -0.32927, 0.042318, -0.097002, -0.239256, 0.112468, 0.102715, 0.101425, 0.138116, 0.142173, 0.115054, 0.105608, 0.106135, 0.165407, 0.159513, 0.161304, 0.337293, 0.138847, 0.146405, 0.107741, 0.083399, 0.082767, 0.106467, 0.135081, 0.138717, 0.143692]"
CNc1cccc(N(C)S(=O)(=O)c2ccc(C)s2)c1,"[-0.166715, -0.392683, 0.251259, -0.237891, -0.056351, -0.244382, 0.19733, -0.283251, -0.205752, 1.173852, -0.621682, -0.651811, -0.24368, -0.058816, -0.191238, 0.139111, -0.370955, 0.099442, -0.303896, 0.094995, 0.094995, 0.094995, 0.314914, 0.117314, 0.110075, 0.109945, 0.118011, 0.118011, 0.118011, 0.151914, 0.156485, 0.141633, 0.141633, 0.141633, 0.143545]"
Cc1nn(C)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.423646, 0.357342, -0.439732, 0.009151, -0.224673, 0.527081, -0.644253, -0.157867, -0.036139, -0.252974, 0.23615, -0.358027, 0.110668, -0.172952, 0.770012, -0.245195, -0.257389, -0.252649, -0.080318, 0.036796, -0.053834, 0.163017, 0.163017, 0.163017, 0.126754, 0.126754, 0.126754, 0.128155, 0.128155, 0.128155, 0.124927, 0.173742]"
S(N)c1nc(N)nc2n(CCCCCC)cnc12,"[0.071311, -0.69351, 0.179886, -0.553542, 0.618731, -0.685219, -0.618341, 0.293348, -0.054977, -0.019523, -0.156505, -0.123918, -0.123118, -0.07103, -0.332766, 0.139946, -0.511283, -0.010808, 0.354173, 0.354173, 0.384306, 0.384306, 0.08996, 0.08996, 0.082869, 0.082869, 0.068983, 0.068983, 0.065202, 0.065202, 0.060297, 0.060297, 0.096818, 0.096818, 0.096818, 0.149282]"
C1=CCC(c2cn(Cc3ccccc3-n3cccn3)nn2)CC1,"[-0.137223, -0.134191, -0.138116, -0.006277, 0.134174, -0.165413, 0.189819, -0.100488, 0.020786, -0.132236, -0.087476, -0.079056, -0.15665, 0.087562, 0.122519, -0.052276, -0.232842, 0.016369, -0.411749, -0.23636, -0.353103, -0.147507, -0.112298, 0.093772, 0.095333, 0.083968, 0.083968, 0.077355, 0.190589, 0.125341, 0.125341, 0.116229, 0.116379, 0.11491, 0.128248, 0.15773, 0.150753, 0.131635, 0.078323, 0.078323, 0.081917, 0.081917]"
NC1=NC23C(O)C4OC5(O)OC(C2C(N1)OC35)C4(O)CO,"[-0.744028, 0.614455, -0.71526, 0.165855, 0.137625, -0.607057, 0.070214, -0.41906, 0.610674, -0.648397, -0.414574, 0.12375, -0.201632, 0.327923, -0.532814, -0.377754, -0.025503, 0.197276, -0.59798, 0.032837, -0.595302, 0.382061, 0.382061, 0.060498, 0.409882, 0.089565, 0.47335, 0.092797, 0.128417, 0.085375, 0.36173, 0.11904, 0.430383, 0.071255, 0.071255, 0.441082]"
CC(=O)Nc1ncccc1NS(=O)(=O)c1ccc(CC(C)C)cc1,"[-0.489615, 0.689605, -0.717389, -0.460594, 0.276364, -0.429755, 0.066965, -0.122811, -0.146532, 0.163632, -0.52194, 1.226956, -0.627933, -0.627933, -0.145702, -0.063029, -0.143869, 0.154427, -0.221831, 0.138382, -0.365706, -0.365706, -0.143869, -0.063029, 0.159485, 0.159485, 0.159485, 0.368554, 0.092973, 0.131583, 0.13212, 0.355985, 0.132904, 0.131075, 0.094405, 0.094405, 0.042608, 0.103644, 0.103644, 0.103644, 0.103644, 0.103644, 0.103644, 0.131075, 0.132904]"
COC(=O)C(O)(c1ccc(O)cc1O)C(F)(F)F,"[-0.13058, -0.226044, 0.562008, -0.568482, 0.040226, -0.531242, -0.150575, -0.069596, -0.302466, 0.375162, -0.571802, -0.397315, 0.321109, -0.501353, 0.703277, -0.23556, -0.24817, -0.241162, 0.118005, 0.117509, 0.125564, 0.449123, 0.116093, 0.137584, 0.480059, 0.167932, 0.460696]"
O1c2c(cc(C#N)cc2)[C@@H]([N@@H+]([C@@H](C(C)C)CO)C)[C@H](O)C1(C)C,"[-0.282992, 0.264997, -0.071494, -0.11736, 0.010817, 0.329608, -0.537328, -0.072787, -0.201261, 0.021966, -0.021633, 0.019363, 0.072651, -0.377898, -0.356176, 0.065991, -0.584795, -0.25254, 0.103955, -0.561138, 0.325517, -0.427352, -0.429498, 0.11515, 0.139283, 0.157208, 0.123719, 0.28841, 0.098726, 0.06807, 0.112771, 0.114275, 0.119448, 0.117201, 0.109469, 0.114338, 0.08991, 0.079922, 0.437722, 0.15768, 0.153723, 0.142283, 0.094418, 0.437175, 0.135266, 0.130593, 0.1395, 0.133131, 0.137837, 0.132158]"
COc1ccc(C2(C(O)C[NH+](C)C)CCCC2)cc1OC,"[-0.134327, -0.207229, 0.135727, -0.21756, -0.161151, 0.054678, 0.049754, 0.179234, -0.602917, -0.137687, 0.088288, -0.240611, -0.240611, -0.180034, -0.113172, -0.113172, -0.180034, -0.266811, 0.15822, -0.239491, -0.122981, 0.100218, 0.100218, 0.100218, 0.130792, 0.110353, 0.076869, 0.416911, 0.126773, 0.126773, 0.335505, 0.139153, 0.139153, 0.139153, 0.139153, 0.139153, 0.139153, 0.084596, 0.084596, 0.066164, 0.066164, 0.066164, 0.066164, 0.084596, 0.084596, 0.128646, 0.100218, 0.100218, 0.100218]"
C[C@@H](C=COc1c2occc2cc2ccc(=O)oc12)CO,"[-0.35524, 0.05629, -0.225789, 0.035844, -0.188691, 0.05725, 0.119812, -0.161728, 0.061027, -0.246656, 0.021916, -0.159005, -0.027558, 0.00508, -0.301213, 0.641979, -0.655044, -0.245815, 0.152178, 0.108183, -0.642743, 0.104729, 0.104729, 0.104729, 0.063857, 0.128011, 0.124276, 0.145331, 0.170452, 0.145886, 0.156278, 0.172995, 0.046843, 0.046843, 0.434967]"
O=C(OC[C@H](OC)[C]1C(=O)C(N2CC2)=C(CC)C(=O)[C]1N1CC1)N,"[-0.737574, 0.80347, -0.333688, 0.003948, 0.15838, -0.263401, -0.132083, -0.217464, 0.396726, -0.485768, 0.062251, -0.151481, -0.123047, -0.123047, -0.121652, -0.079438, -0.320888, 0.393248, -0.487331, 0.099423, -0.14769, -0.115895, -0.115895, -0.746708, 0.090574, 0.090574, 0.061225, 0.093956, 0.093956, 0.093956, 0.123305, 0.123305, 0.123305, 0.123305, 0.077732, 0.077732, 0.105496, 0.105496, 0.105496, 0.123305, 0.123305, 0.123305, 0.123305, 0.401482, 0.401482]"
COC(=O)[C@@H](C)n1c(O)c(C=C2C=Nc3ccccc32)sc1=O,"[-0.130921, -0.227931, 0.584604, -0.581946, 0.04833, -0.370804, -0.203265, 0.407699, -0.443871, -0.185949, -0.056786, -0.038072, 0.077878, -0.510602, 0.170748, -0.17438, -0.103777, -0.119232, -0.135765, -0.019487, -0.005188, 0.456561, -0.515607, 0.116548, 0.116548, 0.116548, 0.15622, 0.130791, 0.130791, 0.130791, 0.479671, 0.148219, 0.101929, 0.121007, 0.1062, 0.103734, 0.118762]"
COc1cc(OC)cc(C(C(C#N)C#N)C2NC(C)=NC2=O)c1,"[-0.125062, -0.239178, 0.30821, -0.384013, 0.30821, -0.239178, -0.125062, -0.318318, 0.114127, -0.058185, -0.075068, 0.343517, -0.471589, 0.343517, -0.471589, -0.000787, -0.37092, 0.576024, -0.451989, -0.721615, 0.566936, -0.596103, -0.318318, 0.107739, 0.107739, 0.107739, 0.145508, 0.107739, 0.107739, 0.107739, 0.136007, 0.131405, 0.220643, 0.130249, 0.359927, 0.166753, 0.166753, 0.166753, 0.136007]"
CCNc1ccnc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)[O-])C2)n1,"[-0.36275, 0.079628, -0.399296, 0.448353, -0.362112, 0.176271, -0.582396, 0.507528, -0.166243, -0.038469, -0.024199, -0.043194, -0.202698, 0.586874, -0.688692, -0.185218, -0.2165, -0.2165, -0.047812, -0.03503, 0.687486, -0.813194, -0.808503, -0.052432, -0.621821, 0.110111, 0.110111, 0.110111, 0.070623, 0.070623, 0.333028, 0.138136, 0.095252, 0.070545, 0.070545, 0.078969, 0.076975, 0.076975, 0.107453, 0.107453, 0.107453, 0.107453, 0.107453, 0.107453, 0.083695, 0.083695, 0.078405, 0.078405]"
C[NH+]1CCc2nn(-c3nc4ccccc4o3)c(N)c2C1,"[-0.248496, 0.0338, -0.030613, -0.198792, 0.220589, -0.491999, -0.048597, 0.497626, -0.565278, 0.148472, -0.152607, -0.106617, -0.090231, -0.194744, 0.179604, -0.224911, 0.351623, -0.636332, -0.232988, -0.020427, 0.144832, 0.144832, 0.144832, 0.342132, 0.122783, 0.122783, 0.129049, 0.129049, 0.134114, 0.111676, 0.114942, 0.152321, 0.38317, 0.38317, 0.125618, 0.125618]"
CCOC(=O)Cn1c(C)c(Br)c(=O)c2cccc(C)c12,"[-0.366795, 0.128643, -0.286456, 0.611053, -0.590509, -0.210947, -0.062232, 0.269607, -0.414821, -0.172275, -0.093616, 0.406729, -0.653298, -0.099524, -0.094422, -0.102232, -0.126864, 0.086859, -0.380824, 0.105904, 0.119961, 0.119961, 0.119961, 0.072993, 0.072993, 0.173435, 0.173435, 0.150355, 0.150355, 0.150355, 0.114512, 0.119273, 0.121631, 0.128933, 0.128933, 0.128933]"
OC1C([NH2+]Cc2ccncc2)C2COC(O2)C1Oc1ccccc1,"[-0.60543, 0.161092, 0.033984, -0.203098, -0.057364, 0.120766, -0.19083, 0.114411, -0.425861, 0.114411, -0.19083, 0.068427, -0.002381, -0.404331, 0.27933, -0.315003, 0.009965, -0.266023, 0.263238, -0.230959, -0.067347, -0.14577, -0.067347, -0.230959, 0.430659, 0.101616, 0.12953, 0.361748, 0.361748, 0.136092, 0.136092, 0.148699, 0.094911, 0.094911, 0.148699, 0.099696, 0.111591, 0.111591, 0.092253, 0.094118, 0.130797, 0.107951, 0.106456, 0.107951, 0.130797]"
COc1cc(OC)c2c(c1OC)C([NH3+])CC2C(=O)[O-],"[-0.128241, -0.20824, 0.184138, -0.344962, 0.229385, -0.237538, -0.121562, -0.083857, -0.099385, 0.072022, -0.246864, -0.131821, 0.190583, -0.460302, -0.191023, -0.125559, 0.704326, -0.804229, -0.84869, 0.109401, 0.109401, 0.109401, 0.145951, 0.104882, 0.104882, 0.104882, 0.101227, 0.101227, 0.101227, 0.087617, 0.38851, 0.38851, 0.38851, 0.11112, 0.11112, 0.08395]"
O(c1nn(C2CCCCC2)cc1)CC[NH+]1CCOCC1,"[-0.270208, 0.347999, -0.560181, 0.154687, 0.113562, -0.184156, -0.115907, -0.127725, -0.114007, -0.185559, -0.045086, -0.371354, 0.04454, -0.081385, -0.001067, -0.095398, 0.04337, -0.352422, 0.039895, -0.086319, 0.073263, 0.082426, 0.085524, 0.069965, 0.068414, 0.06923, 0.068766, 0.071191, 0.070111, 0.08179, 0.082681, 0.153188, 0.168376, 0.092528, 0.100557, 0.137707, 0.12189, 0.344995, 0.140175, 0.150991, 0.096662, 0.071627, 0.10049, 0.068501, 0.13298, 0.142694]"
CC1CC(c2ccccc2)n2nc(NS(C)(=O)=O)nc2N1,"[-0.384312, 0.227822, -0.250324, 0.08303, 0.046718, -0.145004, -0.09387, -0.107678, -0.09387, -0.145004, -0.040375, -0.563491, 0.540563, -0.575592, 1.371901, -0.577416, -0.680172, -0.680172, -0.690675, 0.46935, -0.432143, 0.122724, 0.122724, 0.122724, 0.047348, 0.109593, 0.109593, 0.067264, 0.112379, 0.108607, 0.107573, 0.108607, 0.112379, 0.402246, 0.234057, 0.234057, 0.234057, 0.364783]"
[NH3+]Cc1ncc2n1CCc1cc(Br)ccc1-2,"[-0.417814, -0.040359, 0.259382, -0.526155, -0.080177, 0.048006, -0.049643, -0.018146, -0.18791, 0.089923, -0.200668, 0.115135, -0.150627, -0.15043, -0.104393, -0.009159, 0.40494, 0.391535, 0.401979, 0.13808, 0.140907, 0.132292, 0.086066, 0.111472, 0.104671, 0.11756, 0.13574, 0.133203, 0.124589]"
CC1CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)C(C)CO1,"[-0.396211, 0.221273, -0.099195, -0.169895, 0.514674, -0.668541, -0.051074, -0.47264, 0.358448, -0.017152, -0.111512, -0.094399, -0.088505, -0.094399, -0.111512, -0.19725, 0.185162, -0.0785, -0.215193, -0.215193, 0.124595, -0.384591, 0.007072, -0.346869, 0.123877, 0.123877, 0.123877, 0.04496, 0.105538, 0.105538, 0.117373, 0.115443, 0.112172, 0.115443, 0.117373, 0.113979, 0.121749, 0.121749, 0.121749, 0.121749, 0.078856, 0.1211, 0.1211, 0.1211, 0.076403, 0.076403]"
CC(C)(C)OC(=O)Nc1cccc(C(C[NH3+])[NH+]2CCCC2[NH3+])c1,"[-0.434651, 0.458028, -0.434651, -0.434651, -0.383304, 0.757694, -0.633968, -0.475938, 0.268807, -0.198807, -0.064782, -0.18332, 0.034055, 0.017302, -0.021697, -0.413215, -0.092813, -0.029956, -0.127534, -0.205253, 0.287429, -0.493563, -0.243495, 0.126396, 0.126396, 0.126396, 0.126396, 0.126396, 0.126396, 0.126396, 0.126396, 0.126396, 0.371524, 0.12116, 0.115469, 0.137291, 0.146482, 0.127758, 0.127758, 0.397774, 0.397774, 0.397774, 0.334017, 0.128859, 0.128859, 0.101573, 0.101573, 0.124409, 0.124409, 0.138705, 0.408466, 0.408466, 0.408466, 0.162149]"
CC1OC(c2ccco2)N=C1C[NH+](C)CC1C=c2cc(F)ccc2=N1,"[-0.405028, 0.195075, -0.398993, 0.265597, 0.123617, -0.223844, -0.200045, 0.028906, -0.174281, -0.447393, 0.243965, -0.124473, 0.042094, -0.259789, -0.071172, 0.119477, -0.167564, 0.045515, -0.277719, 0.290802, -0.161386, -0.152068, -0.140162, 0.254736, -0.539171, 0.130978, 0.130978, 0.130978, 0.075365, 0.085488, 0.155347, 0.151701, 0.129435, 0.169084, 0.169084, 0.326705, 0.153124, 0.153124, 0.153124, 0.133732, 0.133732, 0.141004, 0.15624, 0.163835, 0.156064, 0.134185]"
C[NH+]1CCCC(c2ccccc2C(C)(C)C(=O)[O-])C1,"[-0.248779, 0.042675, -0.030582, -0.155653, -0.151339, -0.041783, 0.033631, -0.150258, -0.107308, -0.103327, -0.153487, 0.024812, 0.067651, -0.365893, -0.369125, 0.681237, -0.827222, -0.814576, -0.076366, 0.138659, 0.149696, 0.142001, 0.333637, 0.10957, 0.110602, 0.100507, 0.086573, 0.086927, 0.084973, 0.07576, 0.111612, 0.107532, 0.107621, 0.100722, 0.112992, 0.112641, 0.106062, 0.10584, 0.117364, 0.11415, 0.115232, 0.11502]"
FC(F)(F)C1(c2cc(OC)c(/C=C/C([O-])=O)cc2)N=N1,"[-0.242167, 0.7326, -0.242874, -0.233184, -0.071975, 0.059623, -0.266446, 0.233657, -0.213943, -0.132504, -0.007651, -0.045232, -0.269447, 0.731131, -0.83576, -0.844792, -0.101867, -0.165836, -0.018405, -0.016846, 0.144758, 0.10765, 0.107167, 0.114618, 0.102184, 0.12755, 0.12178, 0.12621]"
CN1c2ccccc2C(=O)N(Cc2ccco2)C1c1csnn1,"[-0.220796, -0.174405, 0.179936, -0.200079, -0.047726, -0.135798, -0.059157, -0.163231, 0.513401, -0.654224, -0.203392, -0.087311, 0.180884, -0.234759, -0.200488, 0.02262, -0.178983, 0.139236, 0.092706, -0.207228, 0.246406, -0.23957, -0.159922, 0.116265, 0.116265, 0.116265, 0.126645, 0.11612, 0.113255, 0.108187, 0.122186, 0.122186, 0.15699, 0.147513, 0.125683, 0.111145, 0.193177]"
CC(c1ccccc1)[NH+]1CNc2c(c(=O)nc3n2CC(C)(C)S3)C1,"[-0.38694, 0.114479, 0.025357, -0.143032, -0.089406, -0.098646, -0.089406, -0.143032, -0.076354, 0.107216, -0.379491, 0.33826, -0.279623, 0.579143, -0.708976, -0.608331, 0.338661, -0.098639, -0.097707, 0.24448, -0.403433, -0.403433, -0.085612, -0.02035, 0.134458, 0.134458, 0.134458, 0.119993, 0.125037, 0.109275, 0.11054, 0.109275, 0.125037, 0.329822, 0.128343, 0.128343, 0.364361, 0.134546, 0.134546, 0.130233, 0.130233, 0.130233, 0.130233, 0.130233, 0.130233, 0.130464, 0.130464]"
S=C(N1CCC(C(=O)c2ccc(F)cc2)CC1)NC(C)(C)C,"[-0.771181, 0.411538, -0.110304, -0.021504, -0.159248, -0.094137, 0.451878, -0.547366, -0.080618, -0.05576, -0.232955, 0.3259, -0.162696, -0.232955, -0.05576, -0.159248, -0.021504, -0.40382, 0.412355, -0.410859, -0.410859, -0.410859, 0.08314, 0.08314, 0.098469, 0.098469, 0.086563, 0.120109, 0.158172, 0.158172, 0.120109, 0.098469, 0.098469, 0.08314, 0.08314, 0.312826, 0.117508, 0.117508, 0.117508, 0.117508, 0.117508, 0.117508, 0.117508, 0.117508, 0.117508]"
Cc1nsc2nc(C3N=CC=N3)c(-c3ccccc3)cc12,"[-0.401655, 0.328676, -0.45704, 0.127997, 0.158624, -0.390632, 0.189608, 0.177514, -0.419653, 0.111098, 0.111098, -0.419653, -0.017664, 0.055304, -0.137844, -0.08694, -0.103732, -0.08694, -0.137844, -0.070875, -0.069853, 0.145567, 0.145567, 0.145567, 0.119606, 0.142474, 0.142474, 0.111336, 0.111255, 0.109993, 0.111255, 0.111336, 0.143976]"
Cc1cccc(C([NH2+]Cc2nnc(C)o2)C(F)(F)F)c1,"[-0.378083, 0.173894, -0.152507, -0.069345, -0.167258, 0.03488, -0.107839, -0.182249, -0.106453, 0.365684, -0.315414, -0.388432, 0.483642, -0.457837, -0.223297, 0.735457, -0.240271, -0.234834, -0.232867, -0.194737, 0.123703, 0.123215, 0.121647, 0.114802, 0.114015, 0.127303, 0.193167, 0.339238, 0.380116, 0.161858, 0.199712, 0.171563, 0.17405, 0.17332, 0.140157]"
COC(=O)c1sc2ccc(OC)c(OC)c2c1Cl,"[-0.127433, -0.244399, 0.627757, -0.609418, -0.213413, 0.051741, 0.021888, -0.120173, -0.189214, 0.152605, -0.204759, -0.132779, 0.127326, -0.258825, -0.131853, -0.090476, 0.128033, -0.048031, 0.116691, 0.116691, 0.116691, 0.138878, 0.140233, 0.109436, 0.109436, 0.109436, 0.101312, 0.101312, 0.101312]"
COC(=O)c1scc(S(C)(=O)=O)c1Cl,"[-0.120413, -0.247752, 0.620893, -0.587847, -0.224649, 0.23243, -0.13505, -0.186851, 1.244302, -0.563579, -0.694968, -0.695566, 0.152707, -0.032489, 0.122449, 0.108972, 0.111621, 0.213418, 0.224054, 0.223033, 0.235285]"
CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(F)cccc2s1,"[-0.561827, 1.252936, -0.648591, -0.630542, -0.345686, -0.005841, -0.133611, -0.149141, 0.02968, 0.55176, -0.544175, -0.410304, 0.367282, -0.484512, 0.075421, 0.229025, -0.149383, -0.23864, -0.069023, -0.152466, -0.005218, -0.001484, 0.222303, 0.222303, 0.222303, 0.079688, 0.079688, 0.088038, 0.088038, 0.092666, 0.092666, 0.101963, 0.336221, 0.15025, 0.119128, 0.129086]"
Ic1nc(C(=O)NC([NH3+])[NH3+])c(N)nc1N,"[-0.10028, 0.026477, -0.2567, -0.11721, 0.528443, -0.595818, -0.501144, 0.477019, -0.545658, -0.528876, 0.444738, -0.63399, -0.560542, 0.43879, -0.613687, 0.353902, 0.122795, 0.425319, 0.412964, 0.430179, 0.422201, 0.432133, 0.433482, 0.355469, 0.386971, 0.394014, 0.36901]"
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NCC(C)O)c(F)c12,"[-0.356838, 0.002551, 0.010839, 0.020394, -0.273515, 0.737725, -0.825582, -0.824028, 0.409331, -0.675886, -0.099403, -0.237039, 0.205921, -0.134921, 0.043145, -0.332327, -0.06238, 0.291671, -0.415929, -0.659016, 0.093107, -0.113049, 0.044376, 0.116059, 0.116059, 0.116059, 0.092676, 0.092676, 0.154777, 0.147281, 0.313838, 0.07344, 0.07344, 0.049849, 0.121926, 0.121926, 0.121926, 0.438918]"
CC1C[NH2+]CC12CCCN(C(=O)OC(C)(C)C)C2,"[-0.355549, 0.001915, -0.030482, -0.179916, -0.061703, 0.072582, -0.179355, -0.143093, -0.016981, -0.217578, 0.676002, -0.66689, -0.354822, 0.459216, -0.435174, -0.435174, -0.435174, -0.076994, 0.111596, 0.111596, 0.111596, 0.06426, 0.10512, 0.10512, 0.367119, 0.367119, 0.11221, 0.11221, 0.088819, 0.088819, 0.086513, 0.086513, 0.074511, 0.074511, 0.126366, 0.126366, 0.126366, 0.126366, 0.126366, 0.126366, 0.126366, 0.126366, 0.126366, 0.087123, 0.087123]"
O1[C@](C=C)(C)C[C@@H](O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](O)[C@@H]12,"[-0.374733, 0.354627, -0.111639, -0.324922, -0.426417, -0.301407, 0.248567, -0.599175, -0.168511, 0.086582, -0.391732, 0.207621, -0.640798, -0.187504, -0.168567, 0.213876, -0.38517, -0.382133, -0.124061, 0.175498, -0.57497, 0.119611, -0.629251, 0.106718, 0.108423, 0.139293, 0.138719, 0.121548, 0.130718, 0.131526, 0.110356, 0.10691, 0.046385, 0.436929, 0.086669, 0.117749, 0.112823, 0.113993, 0.028874, 0.37428, 0.082894, 0.081921, 0.077196, 0.071558, 0.093812, 0.099617, 0.098651, 0.103643, 0.11115, 0.108805, 0.066558, 0.040903, 0.401669, 0.055608, 0.424382, 0.054329]"
CCc1nc(N2CCC3(CC2)c2ccccc2C([NH3+])C3O)ncc1C,"[-0.312635, -0.145179, 0.270259, -0.519498, 0.487361, -0.191936, -0.008445, -0.197745, 0.050959, -0.197745, -0.008445, 0.017075, -0.134476, -0.095017, -0.098533, -0.139289, -0.015365, 0.101312, -0.464371, 0.152213, -0.609701, -0.520211, 0.096265, -0.016742, -0.358027, 0.106187, 0.106187, 0.106187, 0.090997, 0.090997, 0.068496, 0.068496, 0.094107, 0.094107, 0.094107, 0.094107, 0.068496, 0.068496, 0.107956, 0.110041, 0.105978, 0.126313, 0.102272, 0.400795, 0.400795, 0.400795, 0.065594, 0.429958, 0.098606, 0.119282, 0.119282, 0.119282]"
O1[C@@H](n2c3ncnc(N(N)C)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.368783, 0.233615, -0.146049, 0.291107, -0.512975, 0.285149, -0.511414, 0.285679, 0.070672, -0.635169, -0.237604, -0.010413, -0.434251, 0.151557, 0.121304, -0.596983, 0.142939, -0.611117, 0.111134, 0.069674, -0.632019, 0.078199, 0.093227, 0.310096, 0.310096, 0.107226, 0.107226, 0.107226, 0.149861, 0.089193, 0.429589, 0.070297, 0.441042, 0.070297, 0.065492, 0.065492, 0.43939]"
COc1cc2c(cc1OC)Cn1c([NH+]=C(N)N)nc(O)c1C2,"[-0.129254, -0.188829, 0.144252, -0.276558, 0.058674, 0.021858, -0.269366, 0.158459, -0.235854, -0.129254, -0.037897, -0.078904, 0.416942, -0.462826, 0.700993, -0.689269, -0.689269, -0.623275, 0.311529, -0.550484, -0.048062, -0.172793, 0.101512, 0.101512, 0.101512, 0.132824, 0.136989, 0.101512, 0.101512, 0.101512, 0.107032, 0.107032, 0.38313, 0.403158, 0.403158, 0.403158, 0.403158, 0.47072, 0.104877, 0.104877]"
N#CC(c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl,"[-0.499866, 0.339723, -0.088381, 0.072091, -0.151977, -0.087283, -0.099593, -0.087283, -0.151977, 0.050636, -0.00204, -0.225163, 0.054866, 0.132778, -0.162497, -0.078752, -0.092099, -0.078752, -0.162497, 0.440669, -0.625089, -0.029783, -0.011531, 0.196106, 0.11947, 0.112002, 0.107434, 0.112002, 0.11947, 0.158503, 0.136708, 0.117214, 0.110971, 0.117214, 0.136708]"
O=C(N1NC(CCCC)N(C(=O)C)NC1CCCC)C,"[-0.687746, 0.590477, -0.108714, -0.3348, 0.213241, -0.216217, -0.119214, -0.071007, -0.328626, -0.129291, 0.560062, -0.661391, -0.478114, -0.393299, 0.202312, -0.233693, -0.121984, -0.073273, -0.325185, -0.48276, 0.298652, 0.077169, 0.099625, 0.087597, 0.076102, 0.066943, 0.054205, 0.064452, 0.098616, 0.096607, 0.096411, 0.15736, 0.156645, 0.164888, 0.295249, 0.075832, 0.093227, 0.088498, 0.070743, 0.078086, 0.066916, 0.06763, 0.097104, 0.097902, 0.094692, 0.15386, 0.164605, 0.159608]"
COc1ccc(C(=O)Nc2c(O)cccc2C(=O)[O-])cc1,"[-0.132387, -0.246219, 0.271342, -0.215957, -0.083699, -0.067811, 0.574422, -0.711193, -0.382446, 0.096486, 0.247084, -0.509681, -0.230709, -0.08247, -0.140415, -0.133287, 0.701481, -0.782613, -0.81637, -0.068256, -0.236045, 0.104842, 0.103773, 0.115727, 0.133319, 0.111932, 0.31091, 0.450616, 0.144164, 0.111815, 0.110683, 0.117542, 0.133419]"
CCOC(=O)C(CC)[NH+](C)Cc1csc(Br)c1,"[-0.362534, 0.119599, -0.253004, 0.588132, -0.569936, -0.043538, -0.118279, -0.322892, 0.019203, -0.24818, -0.083156, 0.076272, -0.237424, 0.11129, 0.001725, -0.057402, -0.218875, 0.120534, 0.120534, 0.120534, 0.075479, 0.075479, 0.15302, 0.101586, 0.101586, 0.107046, 0.107046, 0.107046, 0.321273, 0.144894, 0.144894, 0.144894, 0.143969, 0.143969, 0.199982, 0.165237]"
[O-]C(=O)[C@H](NC(=O)C1=CC[C@@H](C(=C)C)CC1)Cc1ccccc1,"[-0.805917, 0.689971, -0.818168, 0.044506, -0.408618, 0.550607, -0.676045, -0.071986, -0.105431, -0.14342, -0.009882, 0.184822, -0.45627, -0.382151, -0.144559, -0.141791, -0.203977, 0.105995, -0.165611, -0.095479, -0.119126, -0.097702, -0.152782, 0.073893, 0.312866, 0.105194, 0.086251, 0.087814, 0.064346, 0.137159, 0.138369, 0.118009, 0.118672, 0.116305, 0.079855, 0.075479, 0.084117, 0.091186, 0.106198, 0.095359, 0.111493, 0.103569, 0.106368, 0.107029, 0.103481]"
COC(=O)c1ccsc1COc1ccccc1N,"[-0.12884, -0.245337, 0.606747, -0.599879, -0.152189, -0.119989, -0.191461, 0.113205, 0.020556, 0.035118, -0.23567, 0.147438, -0.22827, -0.129358, -0.129574, -0.218852, 0.189422, -0.703594, 0.111442, 0.111442, 0.111442, 0.133356, 0.174092, 0.094896, 0.094896, 0.125081, 0.1074, 0.10745, 0.12619, 0.336418, 0.336418]"
COCC(NC(=O)c1c(O)c(Cl)cc(Cl)c1Cl)C(N)=O,"[-0.134231, -0.266004, 0.014542, 0.013728, -0.401288, 0.587426, -0.652613, -0.200557, 0.264248, -0.46092, 0.025175, -0.084191, -0.174145, 0.078435, -0.104059, 0.083169, -0.07648, 0.612395, -0.675732, -0.685082, 0.096004, 0.096004, 0.096004, 0.07433, 0.07433, 0.105017, 0.327403, 0.439445, 0.17307, 0.377288, 0.377288]"
CN1C=C(C(=O)N2CCCC2)C(=O)C1=C1Nc2cc(N)ccc2N1C,"[-0.234914, 0.067309, -0.022156, -0.316742, 0.529881, -0.721936, -0.176062, -0.009507, -0.132339, -0.132339, -0.009507, 0.350911, -0.721664, -0.209175, 0.273921, -0.328303, 0.176204, -0.329403, 0.306138, -0.733162, -0.237577, -0.155705, 0.031203, -0.019303, -0.225179, 0.124818, 0.124818, 0.124818, 0.139517, 0.065499, 0.065499, 0.078246, 0.078246, 0.078246, 0.078246, 0.065499, 0.065499, 0.354291, 0.157094, 0.365291, 0.365291, 0.127441, 0.129743, 0.130435, 0.130435, 0.130435]"
CCN(c1ccc(Br)cn1)S(=O)(=O)c1cnn(C)c1,"[-0.341876, 0.046095, -0.348936, 0.355987, -0.199888, -0.071384, 0.045461, -0.128004, 0.055674, -0.400716, 1.172033, -0.610438, -0.610438, -0.258087, 0.037975, -0.370052, 0.255912, -0.275272, -0.035927, 0.113668, 0.113668, 0.113668, 0.070621, 0.070621, 0.152646, 0.145039, 0.111906, 0.161377, 0.145111, 0.145111, 0.145111, 0.193334]"
O=C([O-])c1cc(CCOc2ccccc2Cl)on1,"[-0.80711, 0.690597, -0.780907, 0.084747, -0.30565, 0.27469, -0.241246, 0.078941, -0.255958, 0.201583, -0.22604, -0.074565, -0.120842, -0.146178, 0.042339, -0.129611, -0.068835, -0.314926, 0.181215, 0.132532, 0.132532, 0.080197, 0.080197, 0.133788, 0.113412, 0.113866, 0.131233]"
Clc1cc(NC(=S)N2CC(C([O-])=O)(C)CCC2)c(C)cc1,"[-0.149375, 0.15861, -0.24272, 0.188504, -0.367874, 0.416484, -0.765139, -0.128067, -0.063439, 0.036915, 0.687108, -0.816841, -0.825381, -0.361165, -0.162424, -0.148035, -0.035337, 0.07879, -0.363167, -0.127445, -0.166349, 0.153037, 0.343135, 0.074328, 0.081191, 0.10995, 0.112187, 0.114878, 0.084485, 0.080397, 0.093356, 0.086134, 0.10483, 0.092688, 0.115565, 0.124322, 0.126026, 0.121965, 0.137873]"
COc1nc2c(nc(N)n2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.12645, -0.21824, 0.509266, -0.531994, 0.286914, -0.088623, -0.618569, 0.5339, -0.699316, -0.184785, 0.237874, -0.340859, -0.007737, 0.154823, -0.629301, 0.127554, -0.611378, 0.106897, -0.581495, 0.477687, -0.664787, -0.142593, -0.2092, 0.116481, 0.116481, 0.116481, 0.366555, 0.366555, 0.077646, 0.082792, 0.082792, 0.058162, 0.448281, 0.064628, 0.434704, 0.064824, 0.445928, 0.126036, 0.126036, 0.126036]"
O=NN([C@H]1[C@]2(NC(=O)[C@@]13CCCC3)CCCC2)CC,"[-0.464965, 0.100858, 0.036743, -0.043287, 0.238747, -0.471539, 0.545989, -0.677583, -0.004366, -0.163309, -0.113323, -0.113323, -0.163309, -0.209561, -0.112154, -0.112154, -0.209561, -0.010566, -0.34959, 0.110478, 0.368269, 0.084349, 0.084349, 0.069966, 0.069966, 0.069966, 0.069966, 0.084349, 0.084349, 0.091775, 0.091775, 0.069003, 0.069003, 0.069003, 0.069003, 0.091775, 0.091775, 0.095842, 0.095842, 0.121815, 0.121815, 0.121815]"
CCCC(C)(C)NS(=O)(=O)N1CC(C)OC(C)C1,"[-0.323942, -0.065485, -0.20248, 0.381023, -0.423662, -0.423662, -0.596874, 1.286314, -0.648675, -0.648675, -0.331648, -0.093126, 0.232531, -0.400521, -0.381924, 0.232531, -0.400521, -0.093126, 0.098267, 0.098267, 0.098267, 0.067036, 0.067036, 0.087906, 0.087906, 0.12048, 0.12048, 0.12048, 0.12048, 0.12048, 0.12048, 0.363129, 0.093452, 0.093452, 0.043187, 0.125174, 0.125174, 0.125174, 0.043187, 0.125174, 0.125174, 0.125174, 0.093452, 0.093452]"
Cc1nocc1C(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CC[NH+]2C,"[-0.392174, 0.28037, -0.354291, -0.030434, 0.048621, -0.225214, 0.533328, -0.673411, -0.136122, -0.015591, -0.234979, 0.117795, -0.234979, -0.015591, 0.434908, -0.616239, -0.12699, -0.061687, 0.102969, -0.366519, -0.366519, -0.065255, -0.071476, -0.00979, -0.261839, 0.149024, 0.149024, 0.149024, 0.191212, 0.093836, 0.093836, 0.132875, 0.132875, 0.132875, 0.132875, 0.093836, 0.093836, 0.08919, 0.08919, 0.050118, 0.107798, 0.107798, 0.107798, 0.107798, 0.107798, 0.107798, 0.112876, 0.112876, 0.141816, 0.141816, 0.329076, 0.160749, 0.160749, 0.160749]"
CC1=NC2=NC(NC3CCCCC3)=NC(C3CC=CCC3)N2C(=O)C1,"[-0.440793, 0.494395, -0.553468, 0.559642, -0.628736, 0.562737, -0.459011, 0.174748, -0.184549, -0.117109, -0.129235, -0.118777, -0.188116, -0.633795, 0.254997, -0.037612, -0.132911, -0.135357, -0.134803, -0.107776, -0.151633, -0.285545, 0.607189, -0.60082, -0.411046, 0.156653, 0.156653, 0.156653, 0.328764, 0.044724, 0.081294, 0.081294, 0.068363, 0.068363, 0.067267, 0.067267, 0.068363, 0.068363, 0.081294, 0.081294, 0.065794, 0.075135, 0.082662, 0.082662, 0.094499, 0.090729, 0.080335, 0.080335, 0.07626, 0.07626, 0.208053, 0.208053]"
O=C(OC(C)(C)C)NCCCC/C=C/C(=O)N(OC)C,"[-0.690795, 0.751505, -0.396948, 0.455465, -0.430956, -0.430956, -0.430956, -0.488303, 0.043157, -0.158743, -0.122067, -0.141312, 0.050472, -0.302395, 0.512172, -0.63499, -0.020069, -0.208857, -0.16009, -0.264011, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.12444, 0.354987, 0.068626, 0.068626, 0.078841, 0.078841, 0.07681, 0.07681, 0.096628, 0.096628, 0.098371, 0.145962, 0.108147, 0.108147, 0.108147, 0.127714, 0.127714, 0.127714]"
Cc1ccc(-c2cnnn2C(C)(C)C(=O)[O-])c(C)c1,"[-0.376201, 0.169951, -0.170059, -0.114797, -0.036045, 0.099074, -0.089543, -0.342998, -0.211337, 0.10041, 0.164278, -0.396684, -0.396684, 0.652789, -0.779782, -0.789804, 0.138987, -0.380664, -0.228177, 0.119609, 0.119609, 0.119609, 0.114871, 0.106758, 0.162201, 0.127153, 0.127153, 0.127153, 0.127153, 0.127153, 0.127153, 0.121308, 0.121308, 0.121308, 0.11779]"
CCCNC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1,"[-0.323737, -0.098643, 0.042141, -0.467451, 0.696081, -0.697503, -0.453263, 0.284743, -0.198319, -0.12606, 0.158197, -0.33783, -0.022645, 1.088964, -0.645087, -0.645087, -0.027406, -0.351851, -0.351851, 0.079325, 0.013897, -0.253948, 0.101499, 0.101499, 0.101499, 0.075732, 0.075732, 0.058558, 0.058558, 0.352861, 0.367642, 0.12902, 0.137447, 0.130569, 0.129758, 0.129758, 0.129758, 0.129758, 0.129758, 0.129758, 0.168169]"
O=c1cc(O)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,"[-0.626851, 0.591044, -0.567061, 0.562848, -0.507839, -0.465782, 0.686918, -0.641498, -0.277779, 0.208421, -0.15017, -0.075151, -0.096925, -0.125988, 0.769554, -0.257675, -0.257675, -0.257675, -0.159975, 0.207282, 0.500684, 0.412015, 0.135832, 0.125281, 0.131487, 0.136678]"
Cc1ccc(NC(=O)N2CCOCC2C2CC2)s1,"[-0.355825, 0.072203, -0.201507, -0.255634, 0.177794, -0.428052, 0.63423, -0.681665, -0.240865, -0.062964, 0.056154, -0.34069, 0.021357, 0.080778, -0.057363, -0.239498, -0.239498, -0.047124, 0.124343, 0.124343, 0.124343, 0.129886, 0.145591, 0.356793, 0.098683, 0.098683, 0.070827, 0.070827, 0.075252, 0.075252, 0.073473, 0.089056, 0.112704, 0.112704, 0.112704, 0.112704]"
O=C(c1ccc(Cl)cc1)C1Oc2ccccc2C1=O,"[-0.501218, 0.439136, -0.060414, -0.061024, -0.158751, 0.18194, -0.127064, -0.158751, -0.061024, -0.036872, -0.244889, 0.269402, -0.213548, -0.02618, -0.131097, -0.045587, -0.174231, 0.435155, -0.539112, 0.127148, 0.145728, 0.145728, 0.127148, 0.151475, 0.149419, 0.123215, 0.120146, 0.124124]"
[O]N1N(c2ccc(NC(C)C)cc2)[N]c2c1cccc2,"[-0.57605, 0.338632, 0.157537, 0.063648, -0.133515, -0.210832, 0.261039, -0.4154, 0.2584, -0.393487, -0.393487, -0.210832, -0.133515, -0.403829, 0.153183, 0.016331, -0.135676, -0.087383, -0.081011, -0.148704, 0.12707, 0.12843, 0.321569, 0.044342, 0.11371, 0.11371, 0.11371, 0.11371, 0.11371, 0.11371, 0.12843, 0.12707, 0.133275, 0.123995, 0.12081, 0.137701]"
CCC(NC(C)=O)C1=CC[NH+](CCC2=c3ccccc3=NC2)CC1,"[-0.325258, -0.139177, 0.12415, -0.447545, 0.666548, -0.484548, -0.756284, 0.036302, -0.193766, -0.024675, -0.009407, -0.036876, -0.203298, 0.11683, -0.058223, -0.109777, -0.108753, -0.045661, -0.187506, 0.25845, -0.569073, -0.074672, -0.033852, -0.19614, 0.10324, 0.10324, 0.10324, 0.081346, 0.081346, 0.063959, 0.338906, 0.159644, 0.159644, 0.159644, 0.133274, 0.129005, 0.129005, 0.330631, 0.117485, 0.117485, 0.119445, 0.119445, 0.118289, 0.116072, 0.119421, 0.124558, 0.14125, 0.14125, 0.122168, 0.122168, 0.123523, 0.123523]"
Cc1cc(C)c2c(c1)NCC(C)C2[NH+]1CCOCC1,"[-0.366576, 0.177726, -0.287388, 0.138022, -0.389932, -0.140392, 0.206714, -0.305167, -0.421557, 0.002307, -0.005085, -0.372137, 0.069044, -0.024402, -0.088738, 0.037512, -0.329151, 0.037512, -0.088738, 0.116276, 0.116276, 0.116276, 0.105532, 0.130485, 0.130485, 0.130485, 0.131278, 0.323496, 0.066145, 0.066145, 0.093779, 0.11291, 0.11291, 0.11291, 0.09794, 0.335109, 0.124261, 0.124261, 0.088736, 0.088736, 0.088736, 0.088736, 0.124261, 0.124261]"
COc1cc(C)c(S(=O)CCCC#N)cc1OC,"[-0.132232, -0.199727, 0.179414, -0.278566, 0.165315, -0.383311, -0.130071, 0.59145, -0.722633, -0.258473, -0.095363, -0.186603, 0.398045, -0.571363, -0.193313, 0.141219, -0.276696, -0.129098, 0.106158, 0.106158, 0.106158, 0.139093, 0.127608, 0.127608, 0.127608, 0.140312, 0.140312, 0.09207, 0.09207, 0.159174, 0.159174, 0.140026, 0.106158, 0.106158, 0.106158]"
CCC(C)(NC(=O)c1ncn(-c2ccccc2)n1)c1nc(C)cs1,"[-0.317963, -0.150663, 0.279437, -0.404693, -0.435026, 0.52873, -0.626651, 0.184345, -0.449672, 0.123077, 0.147263, 0.133534, -0.169514, -0.075783, -0.099385, -0.075783, -0.169514, -0.35897, 0.138147, -0.437111, 0.283412, -0.396355, -0.301597, 0.061131, 0.104176, 0.104176, 0.104176, 0.089836, 0.089836, 0.128653, 0.128653, 0.128653, 0.325808, 0.17587, 0.135319, 0.118903, 0.114445, 0.118903, 0.135319, 0.132251, 0.132251, 0.132251, 0.190128]"
[O-][N+](=O)c1c(=O)n(C)c(=O)n(C)c1/C=C/c1ccc(CC)cc1,"[-0.433957, 0.638514, -0.463945, -0.22307, 0.514389, -0.578075, -0.162256, -0.206452, 0.596686, -0.589794, -0.06912, -0.226421, 0.285515, -0.182481, -0.090101, 0.077021, -0.132842, -0.155438, 0.114615, -0.121046, -0.318764, -0.155438, -0.132842, 0.132441, 0.132441, 0.132441, 0.138342, 0.138342, 0.138342, 0.161341, 0.120392, 0.116102, 0.112161, 0.080075, 0.080075, 0.101514, 0.101514, 0.101514, 0.112161, 0.116102]"
Cc1c(N)cnc(N2CCc3ccccc32)c1C#N,"[-0.368969, 0.094079, 0.18606, -0.691152, 0.015815, -0.419459, 0.290543, -0.236639, -0.008184, -0.164147, 0.026723, -0.143408, -0.136662, -0.099307, -0.207464, 0.130811, -0.136262, 0.344669, -0.517654, 0.136197, 0.136197, 0.136197, 0.357879, 0.357879, 0.117456, 0.074889, 0.074889, 0.097199, 0.097199, 0.113325, 0.104208, 0.109212, 0.127881]"
CC(C)Cn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,"[-0.362809, 0.102228, -0.362809, -0.053782, -0.132582, 0.630914, -0.675701, -0.425574, 0.290084, -0.193457, 0.483358, -0.609943, -0.175536, -0.204847, 0.593397, -0.649262, -0.114925, -0.210063, 0.107646, 0.107646, 0.107646, 0.048547, 0.107646, 0.107646, 0.107646, 0.090369, 0.090369, 0.415086, 0.124737, 0.124737, 0.124737, 0.135617, 0.135617, 0.135617]"
CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc12,"[-0.392039, 0.230806, -0.392039, -0.154844, 0.459348, -0.47177, -0.057459, 0.308672, -0.581126, 0.148355, -0.166874, -0.118979, -0.107092, -0.182832, 0.078145, -0.025378, -0.222626, -0.63956, 0.161315, -0.172986, -0.117541, -0.110779, -0.180336, 0.09567, 0.121477, 0.121477, 0.121477, 0.061792, 0.121477, 0.121477, 0.121477, 0.305432, 0.102392, 0.102392, 0.123042, 0.106985, 0.109716, 0.125592, 0.128381, 0.128381, 0.128381, 0.123607, 0.106985, 0.109716, 0.120293]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)c2occc2C)c(C)c1,"[-0.387123, 0.224011, -0.232794, 0.205652, -0.390729, -0.273545, 1.187146, -0.616618, -0.616618, -0.287714, -0.211598, 0.503253, -0.625652, -0.028144, -0.130737, 0.075334, -0.269831, 0.134334, -0.360511, 0.205652, -0.390729, -0.232794, 0.131439, 0.131439, 0.131439, 0.133792, 0.132072, 0.132072, 0.132072, 0.122562, 0.122562, 0.122562, 0.141475, 0.168027, 0.129412, 0.129412, 0.129412, 0.132072, 0.132072, 0.132072, 0.133792]"
CC1(O)C(O)C(CO)OC1n1cc(C(=O)[O-])c2c(N)ncnc12,"[-0.420415, 0.273077, -0.611427, 0.102192, -0.570566, 0.118517, 0.059188, -0.618383, -0.372066, 0.191508, -0.085279, -0.039775, -0.157014, 0.695017, -0.764726, -0.828194, -0.192494, 0.484879, -0.638748, -0.612629, 0.289292, -0.561258, 0.306425, 0.132845, 0.131824, 0.13027, 0.404392, 0.07751, 0.451228, 0.065666, 0.063384, 0.078172, 0.437188, 0.072478, 0.116615, 0.336031, 0.374184, 0.081092]"
O=C1Nc2ccccc2[C@H]1CNC=CC1=CCCCC1,"[-0.673705, 0.586303, -0.406196, 0.185007, -0.208082, -0.091575, -0.134054, -0.115275, -0.015371, -0.168791, 0.013481, -0.375592, 0.059222, -0.313913, 0.077089, -0.212188, -0.108194, -0.122436, -0.119321, -0.153549, 0.384074, 0.133095, 0.105977, 0.104778, 0.104448, 0.138108, 0.078825, 0.078825, 0.318343, 0.095909, 0.112887, 0.090662, 0.067096, 0.067096, 0.065283, 0.065283, 0.066327, 0.066327, 0.076898, 0.076898]"
Cc1c(C[NH3+])c2cc(-c3ccccc3)ccc2n1C,"[-0.394319, 0.171184, -0.186048, 0.042267, -0.444711, -0.026897, -0.190565, 0.041694, 0.063084, -0.149224, -0.0968, -0.112671, -0.096006, -0.147911, -0.158025, -0.184488, 0.096599, -0.0385, -0.213711, 0.133392, 0.133353, 0.142545, 0.103959, 0.105665, 0.381434, 0.400534, 0.392678, 0.118912, 0.108054, 0.104329, 0.10256, 0.104023, 0.107857, 0.107183, 0.120715, 0.112063, 0.11606, 0.129729]"
CC1CCN(C(=O)OC(C)(C)C)CC(C[NH3+])(C(=O)[O-])C1,"[-0.366681, 0.084515, -0.188268, -0.019319, -0.233556, 0.688469, -0.667251, -0.354271, 0.45836, -0.432749, -0.432749, -0.432749, -0.051712, -0.032952, -0.010909, -0.431937, 0.666731, -0.773126, -0.783807, -0.205477, 0.10782, 0.10782, 0.10782, 0.033819, 0.084902, 0.084902, 0.080858, 0.080858, 0.126113, 0.126113, 0.126113, 0.126113, 0.126113, 0.126113, 0.126113, 0.126113, 0.126113, 0.080743, 0.080743, 0.103684, 0.103684, 0.38155, 0.38155, 0.38155, 0.09106, 0.09106]"
COc1cccc(C2NC(=O)NC(C)=C2C(N)=O)c1,"[-0.129201, -0.253108, 0.271574, -0.254108, -0.05614, -0.189886, 0.070286, 0.160432, -0.469204, 0.713601, -0.769418, -0.468687, 0.29768, -0.404989, -0.30336, 0.655159, -0.693974, -0.713351, -0.272672, 0.105708, 0.105708, 0.105708, 0.129397, 0.108864, 0.103093, 0.073285, 0.375845, 0.386377, 0.138596, 0.138596, 0.138596, 0.384352, 0.384352, 0.130889]"
S1/C(=C\C([O-])=O)C(=O)N(C)C1=NNC(=O)c1ccccc1,"[-0.015599, -0.087775, -0.208018, 0.749986, -0.788431, -0.800191, 0.517924, -0.574027, -0.095596, -0.223654, 0.25259, -0.307766, -0.246567, 0.536433, -0.66044, -0.05761, -0.102166, -0.090029, -0.084093, -0.091326, -0.114803, 0.173825, 0.133638, 0.141322, 0.140616, 0.32357, 0.118464, 0.112871, 0.113586, 0.116168, 0.117096]"
CC(C)n1nc(CNc2ccc(F)cc2)[nH]c1=O,"[-0.388918, 0.218698, -0.388918, -0.051689, -0.432039, 0.335254, -0.059664, -0.403227, 0.211519, -0.189983, -0.21878, 0.25704, -0.18169, -0.21878, -0.189983, -0.427221, 0.609149, -0.721303, 0.120559, 0.120559, 0.120559, 0.057704, 0.120559, 0.120559, 0.120559, 0.103864, 0.103864, 0.316934, 0.127471, 0.141727, 0.141727, 0.127471, 0.396415]"
CC1=CN2C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C2C=C1,"[-0.369301, 0.090625, -0.029838, -0.168384, 0.699594, -0.619906, -0.466144, 0.072247, 0.695229, -0.22689, -0.22689, -0.22689, 0.695229, -0.22689, -0.22689, -0.22689, -0.593618, 0.40928, -0.206807, -0.049659, 0.126899, 0.126899, 0.126899, 0.138106, 0.391162, 0.153516, 0.139312]"
COc1ncccc1C(=O)C(C#N)c1nc(C(C)C)cs1,"[-0.121802, -0.211577, 0.408459, -0.456655, 0.139906, -0.179188, -0.018836, -0.201489, 0.484427, -0.453317, -0.197849, 0.359049, -0.480195, 0.180331, -0.455303, 0.212329, 0.078713, -0.359314, -0.358944, -0.269357, 0.092951, 0.109625, 0.109625, 0.109625, 0.103333, 0.136915, 0.143945, 0.190901, 0.064103, 0.108773, 0.108773, 0.108773, 0.108773, 0.108773, 0.108773, 0.186949]"
NC(=O)C1CCCN1S(=O)(=O)c1ccnc(Cl)c1,"[-0.698333, 0.590738, -0.657711, 0.018, -0.152273, -0.128286, 0.010435, -0.323871, 1.142472, -0.614741, -0.614741, -0.041303, -0.134694, 0.138486, -0.393136, 0.311451, -0.119664, -0.153215, 0.381989, 0.381989, 0.098008, 0.097054, 0.097054, 0.091323, 0.091323, 0.070943, 0.070943, 0.15706, 0.118374, 0.164324]"
Cc1ccccc1C1NC(=O)c2c(sc3c2CC[NH+](C(C)C)C3)N1,"[-0.377795, 0.128722, -0.168404, -0.095522, -0.10994, -0.122146, -0.061332, 0.290192, -0.480637, 0.580025, -0.706722, -0.291619, 0.203891, 0.014381, -0.101049, 0.060013, -0.169099, -0.039226, -0.04576, 0.205919, -0.398556, -0.398556, -0.049925, -0.377381, 0.122441, 0.122441, 0.122441, 0.109195, 0.106167, 0.108608, 0.098923, 0.066979, 0.369488, 0.109814, 0.109814, 0.119973, 0.119973, 0.331438, 0.088828, 0.130078, 0.130078, 0.130078, 0.130078, 0.130078, 0.130078, 0.128035, 0.128035, 0.367466]"
COc1ccc2c(c1O)C(C1C(C)(C)C1(C)C)[NH2+]CC2,"[-0.129417, -0.217295, 0.121951, -0.207342, -0.166334, 0.060805, -0.124521, 0.179766, -0.495017, 0.153988, -0.223262, 0.145681, -0.374211, -0.370845, 0.178015, -0.377785, -0.365987, -0.24428, 0.017063, -0.191209, 0.105696, 0.105696, 0.105696, 0.12755, 0.116134, 0.439259, 0.092022, 0.108637, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.106761, 0.372194, 0.372194, 0.097626, 0.097626, 0.104386, 0.104386]"
CCOCc1c(O)c(C(C)=O)cc(C(C)=O)c1O,"[-0.367296, 0.117276, -0.356944, 0.067027, -0.20617, 0.341624, -0.485916, -0.221963, 0.540469, -0.474382, -0.542672, -0.033195, -0.221963, 0.540469, -0.474382, -0.542672, 0.341624, -0.485916, 0.114477, 0.114477, 0.114477, 0.051604, 0.051604, 0.060755, 0.060755, 0.411498, 0.158318, 0.158318, 0.158318, 0.123926, 0.158318, 0.158318, 0.158318, 0.411498]"
CC(=O)N1CCN(c2cnccn2)CC(CO)C1,"[-0.485135, 0.596167, -0.701884, -0.167445, -0.059278, -0.063272, -0.134641, 0.296027, -0.041313, -0.33894, -0.017605, 0.075002, -0.423774, -0.058199, -0.046235, 0.105925, -0.637066, -0.051491, 0.15818, 0.15818, 0.15818, 0.096471, 0.096471, 0.104961, 0.104961, 0.115769, 0.100078, 0.102342, 0.072251, 0.072251, 0.075474, 0.058018, 0.058018, 0.447357, 0.087095, 0.087095]"
O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1c[nH]c2ccccc12,"[-0.667992, 0.56478, -0.402496, -0.069177, 0.201736, -0.071, -0.086586, 0.042145, -0.350401, 0.042145, -0.086586, -0.216543, -0.123671, -0.123707, -0.123671, -0.216543, -0.233268, 0.020026, -0.259338, 0.161419, -0.196679, -0.112124, -0.131782, -0.138189, -0.005782, 0.325014, 0.103694, 0.103694, 0.335535, 0.133893, 0.133893, 0.085483, 0.085483, 0.085483, 0.085483, 0.133893, 0.133893, 0.108226, 0.108226, 0.077241, 0.077241, 0.072518, 0.072518, 0.077241, 0.077241, 0.108226, 0.108226, 0.137256, 0.368483, 0.130016, 0.105396, 0.105444, 0.104346]"
Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(Cl)n[nH]c3c2)c1=O,"[-0.237935, -0.059677, 0.050959, 0.736034, -0.230627, -0.230627, -0.230627, -0.334383, 0.58277, -0.601904, -0.246285, 0.193447, -0.190561, -0.077174, -0.092811, 0.169903, -0.078807, -0.356644, -0.130933, 0.185386, -0.243998, 0.610822, -0.610136, 0.137816, 0.137816, 0.137816, 0.195612, 0.141495, 0.12445, 0.372374, 0.176433]"
S(c1ccccc1)C[C@@H](N1C(=O)CC[N@H+](C)CC1)CC(C)C,"[-0.155601, 0.072434, -0.136915, -0.080791, -0.10953, -0.085311, -0.141551, -0.198888, 0.135283, -0.202285, 0.532482, -0.642306, -0.283235, -0.029812, 0.023529, -0.23706, -0.052503, -0.054659, -0.223127, 0.131302, -0.362336, -0.364925, 0.117116, 0.111098, 0.11118, 0.11849, 0.117254, 0.118029, 0.134386, 0.065402, 0.115444, 0.147468, 0.131587, 0.128805, 0.350748, 0.144109, 0.130524, 0.145792, 0.07108, 0.133186, 0.123921, 0.10889, 0.090462, 0.086394, 0.04321, 0.101978, 0.102065, 0.104022, 0.104487, 0.105328, 0.10335]"
Cc1ccc(CNc2nc(-c3ccco3)nn2S(C)(=O)=O)o1,"[-0.412734, 0.288639, -0.289913, -0.244069, 0.173306, -0.036071, -0.408873, 0.484681, -0.584609, 0.294168, 0.121407, -0.192209, -0.200494, 0.050901, -0.166657, -0.413069, -0.181722, 1.28481, -0.577993, -0.589244, -0.589244, -0.218285, 0.13724, 0.13724, 0.13724, 0.157743, 0.160505, 0.096631, 0.096631, 0.306482, 0.15983, 0.155733, 0.136479, 0.241839, 0.241839, 0.241839]"
CCc1cc2ccc(-n3cnnn3)c(C)c2nc1Cl,"[-0.324021, -0.109551, 0.027571, -0.123436, 0.034299, -0.121026, -0.158543, 0.080471, 0.09802, 0.115754, -0.328904, -0.117428, -0.152782, 0.050424, -0.369063, 0.166853, -0.413346, 0.264642, -0.128356, 0.108799, 0.108799, 0.108799, 0.090372, 0.090372, 0.137498, 0.136242, 0.141905, 0.197246, 0.129465, 0.129465, 0.129465]"
FC(F)(c1oc2c(n1)cccc2)[C@@H](O)c1occc1,"[-0.199517, 0.429433, -0.199517, 0.26493, -0.189095, 0.18393, 0.138949, -0.456609, -0.144154, -0.107541, -0.075807, -0.191488, 0.051134, -0.589312, 0.132878, -0.156346, 0.022903, -0.198457, -0.231612, 0.137068, 0.118615, 0.115697, 0.154803, 0.099411, 0.447605, 0.131776, 0.151177, 0.159149]"
Cc1cc2c(cc1-c1cn(C(C)CCc3ccco3)nn1)OCO2,"[-0.367152, 0.120981, -0.263993, 0.164872, 0.152234, -0.239149, -0.025939, 0.136467, -0.144992, 0.14692, 0.141197, -0.383672, -0.178031, -0.192173, 0.235046, -0.277973, -0.20865, -0.00136, -0.194214, -0.205949, -0.374603, -0.280684, 0.232393, -0.277142, 0.117741, 0.117741, 0.117741, 0.146837, 0.147213, 0.182813, 0.092468, 0.123257, 0.123257, 0.123257, 0.08976, 0.08976, 0.1057, 0.1057, 0.159384, 0.146323, 0.124458, 0.086078, 0.086078]"
O1[C@H]2c3c4c(c5c6c(c4)cccc6C=C5)ccc3[C@H](O)[C@@H](O)[C@@H]12,"[-0.360227, 0.067172, -0.033569, 0.031923, 0.044217, 0.004222, -0.064068, 0.07107, -0.174576, -0.127886, -0.107321, -0.099624, 0.054573, -0.177749, -0.159569, -0.131928, -0.122847, -0.008591, 0.153928, -0.607359, 0.159178, -0.631116, 0.05041, 0.113107, 0.128244, 0.116133, 0.11133, 0.120669, 0.125651, 0.12294, 0.118372, 0.11927, 0.060745, 0.441448, 0.061131, 0.427015, 0.103682]"
CCN(c1ncccc1C(=O)[O-])S(=O)(=O)c1cccs1,"[-0.356423, 0.046056, -0.341286, 0.317974, -0.394687, 0.103547, -0.15506, -0.048966, -0.162053, 0.717792, -0.790115, -0.812467, 1.16356, -0.625022, -0.625022, -0.241214, -0.060446, -0.107816, -0.145001, 0.164237, 0.113318, 0.113318, 0.113318, 0.086843, 0.086843, 0.094669, 0.13008, 0.134487, 0.146804, 0.146024, 0.186707]"
O=C(OC)C1=C(C(=O)C)[C@@H](c2ccc(CC)cc2)n2c(nnn2)N1,"[-0.537973, 0.571096, -0.20604, -0.133366, 0.037578, -0.157965, 0.566528, -0.531787, -0.497085, 0.070241, 0.017359, -0.127889, -0.14587, 0.119495, -0.125117, -0.317082, -0.14587, -0.127889, 0.013169, 0.422292, -0.430458, -0.112856, -0.169759, -0.344211, 0.122421, 0.122421, 0.122421, 0.162093, 0.162093, 0.162093, 0.124945, 0.117709, 0.115074, 0.081392, 0.081392, 0.101713, 0.101713, 0.101713, 0.115074, 0.117709, 0.381478]"
O=C(OCc1ccccc1)N1C(=O)N(C(=O)C)C[C@H]1C(=O)OC,"[-0.608638, 0.722158, -0.26852, 0.030379, 0.072725, -0.15119, -0.094582, -0.112409, -0.098297, -0.156434, -0.311836, 0.65193, -0.564928, -0.242927, 0.667011, -0.623323, -0.503118, -0.055893, -0.016382, 0.580963, -0.569998, -0.237997, -0.129116, 0.096785, 0.095538, 0.103458, 0.107434, 0.107163, 0.108123, 0.118141, 0.163608, 0.178244, 0.181615, 0.1285, 0.132577, 0.144642, 0.124955, 0.114383, 0.115253]"
CC1CCCC2(C1)Nc1ccccc1C(=O)N2Cc1ccco1,"[-0.360626, 0.084309, -0.15738, -0.103676, -0.243434, 0.357861, -0.264748, -0.475996, 0.251866, -0.221845, -0.051022, -0.155187, -0.071881, -0.177393, 0.51846, -0.679598, -0.229244, -0.079263, 0.196066, -0.245916, -0.203721, 0.009166, -0.172957, 0.103632, 0.103632, 0.103632, 0.044804, 0.070852, 0.070852, 0.071783, 0.071783, 0.097524, 0.097524, 0.100899, 0.100899, 0.327239, 0.135788, 0.107548, 0.109444, 0.107323, 0.111581, 0.111581, 0.154804, 0.146165, 0.126867]"
CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12,"[-0.511662, 0.728102, -0.58328, -0.302469, 0.25641, -0.223227, 0.005987, 0.507533, -0.65586, -0.059069, -0.218417, 0.170993, -0.195765, -0.049146, -0.112783, -0.092627, -0.085454, 0.178732, 0.178732, 0.178732, 0.128001, 0.128001, 0.128001, 0.134274, 0.121658, 0.120291, 0.124313]"
N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1,"[-0.560179, 0.345936, -0.201713, 0.29168, 0.008545, -0.125495, -0.090568, -0.090692, -0.090568, -0.125495, -0.543096, 0.633252, -0.637085, -0.543096, 0.29168, 0.008545, -0.125495, -0.090568, -0.090692, -0.090568, -0.125495, 0.119628, 0.113864, 0.111399, 0.113864, 0.119628, 0.397201, 0.397201, 0.119628, 0.113864, 0.111399, 0.113864, 0.119628]"
P([O-])([O-])(=O)N[C@@H](C(=O)N1[C@H](C([O-])=O)CCC1)C,"[1.49599, -1.044488, -1.044488, -1.03946, -0.706212, 0.122151, 0.458151, -0.616039, -0.174431, 0.002477, 0.650878, -0.811562, -0.758897, -0.160769, -0.135427, -0.023605, -0.356961, 0.251992, 0.038498, 0.06399, 0.085502, 0.085502, 0.079107, 0.079107, 0.068313, 0.068313, 0.107455, 0.107455, 0.107455]"
O=C([O-])c1nnn(-c2ccc(F)cc2)c1C1COc2ccccc2O1,"[-0.774969, 0.693077, -0.814576, -0.04569, -0.297118, -0.180305, 0.105875, 0.088545, -0.108885, -0.214802, 0.31446, -0.166236, -0.208885, -0.113036, 0.055304, 0.120513, -0.013071, -0.243352, 0.135783, -0.187152, -0.113854, -0.104871, -0.197699, 0.14636, -0.258164, 0.139696, 0.157375, 0.151862, 0.14356, 0.098952, 0.096683, 0.115075, 0.133493, 0.106431, 0.105449, 0.134169]"
CC(O)CCn1cnc2c(Cl)ccc(Cl)c2c1=O,"[-0.420185, 0.317759, -0.681157, -0.222877, -0.02707, -0.099609, 0.229793, -0.472952, 0.197785, 0.07595, -0.120615, -0.102383, -0.150786, 0.157526, -0.109681, -0.173892, 0.515467, -0.590816, 0.122958, 0.122958, 0.122958, 0.023489, 0.44823, 0.094746, 0.094746, 0.09921, 0.09921, 0.141828, 0.153767, 0.153643]"
O=C(OC(C)(C)C)N([C@@H](C(=O)N[C@H](C(=O)OC)C)C)CC=C,"[-0.668825, 0.694268, -0.347089, 0.459179, -0.435471, -0.435936, -0.420247, -0.258452, 0.055749, 0.534107, -0.649323, -0.412823, 0.078506, 0.588537, -0.586898, -0.25465, -0.127699, -0.370792, -0.386965, -0.0302, -0.048205, -0.332628, 0.133779, 0.124714, 0.121187, 0.131249, 0.123505, 0.127608, 0.124684, 0.12491, 0.12272, 0.095252, 0.332373, 0.096867, 0.111658, 0.1223, 0.11055, 0.127823, 0.131587, 0.131839, 0.130634, 0.133873, 0.130904, 0.09728, 0.101295, 0.093762, 0.138991, 0.134513]"
[NH3+]CC1(c2ccc(Cl)cc2Cl)CCNC(=O)C1,"[-0.425958, -0.013034, 0.113525, -0.027765, -0.099336, -0.164948, 0.177035, -0.127732, -0.231197, 0.124371, -0.083856, -0.230091, 0.044562, -0.405324, 0.612947, -0.75402, -0.35131, 0.39262, 0.39262, 0.39262, 0.104859, 0.104859, 0.137972, 0.14021, 0.159506, 0.11397, 0.11397, 0.070832, 0.070832, 0.370702, 0.138279, 0.138279]"
C[NH+](C)CC(O)(C(=O)c1ccccc1)c1ccccc1,"[-0.24049, 0.092035, -0.223863, -0.114063, 0.183792, -0.570044, 0.392042, -0.474937, -0.038194, -0.111737, -0.084014, -0.083947, -0.08319, -0.114443, -0.012964, -0.139842, -0.082485, -0.094587, -0.077498, -0.133028, 0.136022, 0.136022, 0.136022, 0.350141, 0.136022, 0.136022, 0.136022, 0.133807, 0.133807, 0.410815, 0.116108, 0.11748, 0.115092, 0.11748, 0.116108, 0.123595, 0.112838, 0.111623, 0.112838, 0.123595]"
CCOC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc34)C2O1,"[-0.361727, 0.135677, -0.417921, 0.653322, -0.513292, -0.404549, 0.095474, 0.113915, 0.072731, -0.625332, -0.355934, 0.243528, -0.131213, 0.158635, -0.463691, -0.043305, 0.450066, -0.635796, -0.582086, 0.289533, -0.54416, 0.289847, 0.051739, -0.379769, 0.116603, 0.116603, 0.116603, 0.061892, 0.061892, 0.160082, 0.160082, 0.160082, 0.080481, 0.07899, 0.072239, 0.072239, 0.43732, 0.09608, 0.149673, 0.389744, 0.389744, 0.088186, 0.095773]"
CCOC(=O)CNC(=O)Sc1ccc(O)cc1,"[-0.369384, 0.125404, -0.294875, 0.63343, -0.58063, -0.139662, -0.367374, 0.527606, -0.649564, -0.163228, 0.038223, -0.099311, -0.236172, 0.351111, -0.567907, -0.236172, -0.099311, 0.121043, 0.121043, 0.121043, 0.073269, 0.073269, 0.136086, 0.136086, 0.338999, 0.120655, 0.143614, 0.47844, 0.143614, 0.120655]"
O=C([O-])C1=C(O)[NH+](Cc2ccc3c(c2)OCO3)CC1,"[-0.795895, 0.705445, -0.774608, -0.268106, 0.368683, -0.483952, -0.03409, -0.088989, 0.060414, -0.158045, -0.197776, 0.160377, 0.164037, -0.256486, -0.27734, 0.23011, -0.272873, -0.035184, -0.131681, 0.425402, 0.340798, 0.12998, 0.12998, 0.13055, 0.148729, 0.159484, 0.087591, 0.087591, 0.122551, 0.122551, 0.100374, 0.100374]"
NC(=O)c1sc2c(c1N)C(c1ccccc1)CC(=O)N2,"[-0.711451, 0.614318, -0.73265, -0.337394, -6.8e-05, 0.152541, -0.179607, 0.293801, -0.599237, 0.014952, 0.068234, -0.152087, -0.092402, -0.111203, -0.092402, -0.152087, -0.3011, 0.629521, -0.664674, -0.38411, 0.374117, 0.374117, 0.341226, 0.341226, 0.091895, 0.110525, 0.106999, 0.105302, 0.106999, 0.110525, 0.144207, 0.144207, 0.385757]"
COC(=O)C(O)C1CC[NH+](Cc2cn3ccccc3c2C#N)CC1,"[-0.13039, -0.246129, 0.577141, -0.585261, 0.075529, -0.586351, -0.007479, -0.186833, -0.03799, -0.003146, -0.085842, 0.008555, -0.148554, 0.067571, -0.005821, -0.152432, -0.061752, -0.165502, 0.143582, -0.188472, 0.353748, -0.574136, -0.03799, -0.186833, 0.114647, 0.114647, 0.114647, 0.102493, 0.435212, 0.069582, 0.098694, 0.098694, 0.115782, 0.115782, 0.327818, 0.140827, 0.140827, 0.184639, 0.157039, 0.136018, 0.124168, 0.14432, 0.115782, 0.115782, 0.098694, 0.098694]"
CN(C1(C[NH3+])CCCC1)S(=O)(=O)c1cn(C)cn1,"[-0.227981, -0.324904, 0.226736, -0.044302, -0.427697, -0.222882, -0.117757, -0.117757, -0.222882, 1.139841, -0.635968, -0.635968, -0.073483, -0.061712, 0.113342, -0.247116, 0.121064, -0.46521, 0.120046, 0.120046, 0.120046, 0.11384, 0.11384, 0.393483, 0.393483, 0.393483, 0.100452, 0.100452, 0.073917, 0.073917, 0.073917, 0.073917, 0.100452, 0.100452, 0.183897, 0.137259, 0.137259, 0.137259, 0.163218]"
s1nnc(C)c1C1=NN[C@H]2SC(C(C)(C)C)=NN12,"[0.209083, -0.245211, -0.202546, 0.240465, -0.387852, -0.130869, 0.246365, -0.246194, -0.289379, 0.192174, -0.142258, 0.160576, 0.230998, -0.382981, -0.382981, -0.382981, -0.285973, -0.118079, 0.136126, 0.136126, 0.136126, 0.351254, 0.10733, 0.116742, 0.116742, 0.116742, 0.116742, 0.116742, 0.116742, 0.116742, 0.116742, 0.116742]"
c1cncc(-c2nnc3n2CC(CSc2nccs2)S3)c1,"[-0.130093, 0.111526, -0.406687, 0.088545, -0.023661, 0.256762, -0.382966, -0.384865, 0.239765, -0.070695, -0.047126, 0.044341, -0.181475, -0.034028, 0.129413, -0.404955, 0.041917, -0.228098, 0.084135, -0.068799, -0.06775, 0.136009, 0.097959, 0.098774, 0.131551, 0.131551, 0.124381, 0.129809, 0.129809, 0.127015, 0.184835, 0.1431]"
CCOC(=O)C1CCCN(c2c(N3CCOCC3)c(=O)c2=O)C1,"[-0.362527, 0.121374, -0.28846, 0.626935, -0.617928, -0.139523, -0.137189, -0.141665, -0.030373, -0.169346, 0.001635, 0.033086, 0.001747, -0.074871, 0.04549, -0.35341, 0.04549, -0.074871, 0.298214, -0.512271, 0.263912, -0.512271, -0.037522, 0.118231, 0.118231, 0.118231, 0.071888, 0.071888, 0.118682, 0.084768, 0.084768, 0.090124, 0.090124, 0.07878, 0.07878, 0.106135, 0.106135, 0.079646, 0.079646, 0.079646, 0.079646, 0.106135, 0.106135, 0.073363, 0.073363]"
O(c1c2c(ccc1)cccc2)C1c2c(cccc2)CC1C[NH2+]C,"[-0.291996, 0.21828, -0.034316, 0.079352, -0.185795, -0.073665, -0.236473, -0.145264, -0.099491, -0.104979, -0.125662, 0.151514, -0.027304, 0.081699, -0.15893, -0.099051, -0.113165, -0.123578, -0.202942, -0.052047, -0.052321, -0.142355, -0.207173, 0.110106, 0.109966, 0.138358, 0.110569, 0.107818, 0.109175, 0.107352, 0.070199, 0.116013, 0.107245, 0.108645, 0.099123, 0.098584, 0.105264, 0.09525, 0.116069, 0.110981, 0.381043, 0.343479, 0.130305, 0.133473, 0.136646]"
Cn1ccc(C2CCCCCN2C(=O)c2c(Cl)cnn2C)n1,"[-0.259999, 0.236825, -0.07563, -0.292256, 0.143274, 0.077198, -0.171547, -0.116236, -0.128054, -0.142394, -0.029629, -0.163553, 0.491833, -0.643937, -0.083284, 0.009868, -0.057793, -0.064265, -0.376085, 0.228584, -0.260124, -0.476454, 0.129559, 0.129559, 0.129559, 0.150385, 0.143204, 0.079532, 0.090533, 0.090533, 0.077067, 0.077067, 0.073316, 0.073316, 0.079699, 0.079699, 0.086744, 0.086744, 0.163196, 0.137982, 0.137982, 0.137982]"
Cn1c(SCc2ccccc2F)cc(=O)n(C)c1=O,"[-0.227488, -0.086591, 0.214508, -0.087873, -0.166625, -0.013762, -0.117824, -0.118813, -0.061222, -0.231462, 0.247673, -0.154985, -0.392771, 0.564763, -0.647694, -0.163001, -0.209843, 0.596557, -0.638168, 0.136082, 0.124385, 0.12874, 0.119408, 0.12859, 0.120607, 0.111961, 0.116558, 0.14635, 0.180767, 0.130896, 0.125198, 0.125078]"
[O-]C(=O)C1(C)C2C(C)(c3c(c(N)c(C(C)C)c(N)c3)CC2)CCC1,"[-0.821424, 0.6878, -0.847583, 0.035763, -0.360045, -0.048039, 0.138342, -0.37501, 0.026088, -0.113182, 0.186436, -0.710631, -0.187297, 0.12398, -0.366485, -0.364478, 0.242299, -0.707539, -0.363214, -0.13669, -0.150224, -0.178633, -0.107601, -0.163953, 0.11049, 0.112089, 0.110016, 0.057209, 0.106632, 0.106721, 0.108741, 0.33381, 0.33329, 0.061343, 0.104609, 0.102932, 0.105384, 0.110585, 0.103566, 0.104868, 0.317014, 0.347957, 0.122005, 0.075714, 0.071269, 0.074891, 0.073398, 0.06452, 0.07591, 0.066971, 0.067641, 0.064612, 0.067137]"
COC(=O)C1N=c2cccc(C)c2=C1n1cccc1,"[-0.130641, -0.239791, 0.608971, -0.582643, -0.066342, -0.558306, 0.277685, -0.204495, -0.029409, -0.187626, 0.168818, -0.385803, -0.130444, 0.149847, 0.014172, -0.086222, -0.18072, -0.18072, -0.086222, 0.118482, 0.118482, 0.118482, 0.164906, 0.129449, 0.119804, 0.122619, 0.127997, 0.127997, 0.127997, 0.137751, 0.139087, 0.139087, 0.137751]"
N#CCCc1c(Cl)nc(C2CC2)nc1C(F)(F)F,"[-0.556262, 0.401667, -0.186855, -0.161368, -0.004277, 0.300957, -0.06344, -0.453734, 0.452455, -0.121562, -0.213819, -0.213819, -0.407488, 0.062715, 0.727166, -0.236245, -0.236245, -0.236245, 0.154439, 0.154439, 0.116761, 0.116761, 0.127118, 0.11922, 0.11922, 0.11922, 0.11922]"
O=C(OCCCC)C(=O)/C=C1/OC(O)=CC(OC)=C1,"[-0.586129, 0.534679, -0.286715, 0.074982, -0.163549, -0.07138, -0.325558, 0.327728, -0.601422, -0.432212, 0.394846, -0.229091, 0.56975, -0.5123, -0.471831, 0.38374, -0.176112, -0.142379, -0.397813, 0.076916, 0.076916, 0.085595, 0.085595, 0.067242, 0.067242, 0.098464, 0.098464, 0.098464, 0.141892, 0.496522, 0.203804, 0.120828, 0.120828, 0.120828, 0.151163]"
P([O-])([O-])(=O)c1c(OC)cc(C([NH3+])(C([O-])=O)C)cc1,"[1.34326, -1.019993, -1.019993, -1.005102, -0.284749, 0.264009, -0.262655, -0.103543, -0.257781, 0.020615, 0.172158, -0.453464, 0.609728, -0.728267, -0.713984, -0.409106, -0.163534, -0.073843, 0.087401, 0.087401, 0.087401, 0.124864, 0.363625, 0.363625, 0.363625, 0.133481, 0.133481, 0.133481, 0.102846, 0.10501]"
Cc1noc(-c2ccccc2)c1C(=O)N1CC2OCC[NH+](C)C2C1,"[-0.399775, 0.28351, -0.346403, -0.059224, 0.202254, 0.014032, -0.116356, -0.088151, -0.086877, -0.088151, -0.116356, -0.27465, 0.533504, -0.66047, -0.132112, -0.091637, 0.148363, -0.348779, 0.040469, -0.094014, 0.027209, -0.252786, 0.018161, -0.077871, 0.152618, 0.152618, 0.152618, 0.117753, 0.117255, 0.114807, 0.117255, 0.117753, 0.104004, 0.104004, 0.085291, 0.089253, 0.089253, 0.145276, 0.145276, 0.342617, 0.150595, 0.150595, 0.150595, 0.135194, 0.115737, 0.115737]"
CC(C)c1cc(C(=O)Nn2cnc3ccccc23)nn1C(C)(C)C,"[-0.369962, 0.092238, -0.369962, 0.116084, -0.315521, 0.017232, 0.53803, -0.627847, -0.341832, 0.080742, 0.132713, -0.534501, 0.153606, -0.161802, -0.109033, -0.097557, -0.168172, 0.05964, -0.34491, 0.097739, 0.345213, -0.418531, -0.418531, -0.418531, 0.111631, 0.111631, 0.111631, 0.074234, 0.111631, 0.111631, 0.111631, 0.176476, 0.36677, 0.164625, 0.130769, 0.108507, 0.112885, 0.132215, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243, 0.125243]"
CNC(=O)CS(=O)(=O)c1nnc(N2CCOCC2)n1CC(C)C,"[-0.151932, -0.342722, 0.622037, -0.681333, -0.468992, 1.119235, -0.597869, -0.597869, 0.036031, -0.269925, -0.374384, 0.357788, -0.198711, -0.070996, 0.042751, -0.344375, 0.042751, -0.070996, -0.036784, -0.075365, 0.103508, -0.365544, -0.365544, 0.106133, 0.106133, 0.106133, 0.332391, 0.217528, 0.217528, 0.094329, 0.094329, 0.078745, 0.078745, 0.078745, 0.078745, 0.094329, 0.094329, 0.106037, 0.106037, 0.043556, 0.109244, 0.109244, 0.109244, 0.109244, 0.109244, 0.109244]"
O=C(CCSc1ccc2nncn2n1)Nc1ccccn1,"[-0.628317, 0.631654, -0.270488, -0.117464, -0.055853, 0.187369, -0.138125, -0.104223, 0.252499, -0.402858, -0.316178, 0.056819, 0.148427, -0.289283, -0.446664, 0.41029, -0.247897, -0.021957, -0.17514, 0.103136, -0.461169, 0.142403, 0.142403, 0.105468, 0.105468, 0.169026, 0.177182, 0.186335, 0.368033, 0.15307, 0.123018, 0.123535, 0.089478]"
Cn1cc(CC2C(OCC3CC3)CCN2S(C)(=O)=O)cn1,"[-0.262297, 0.23685, -0.155533, -0.002059, -0.173788, 0.075835, 0.143372, -0.286497, 0.04393, -0.026168, -0.2411, -0.2411, -0.227924, -0.003879, -0.358844, 1.241931, -0.557593, -0.667791, -0.667791, -0.04915, -0.461959, 0.128602, 0.128602, 0.128602, 0.154963, 0.098482, 0.098482, 0.072148, 0.038253, 0.057457, 0.057457, 0.081398, 0.112696, 0.112696, 0.112696, 0.112696, 0.102262, 0.102262, 0.089873, 0.089873, 0.213805, 0.213805, 0.213805, 0.120641]"
CCN(Cc1ccccc1)c1nc(C)cc(C#N)n1,"[-0.355429, 0.035295, -0.163493, -0.065683, 0.083506, -0.143206, -0.089991, -0.108269, -0.095032, -0.147557, 0.491208, -0.486138, 0.400521, -0.414397, -0.313853, 0.255759, 0.295897, -0.451782, -0.482586, 0.10744, 0.10744, 0.10744, 0.072671, 0.072671, 0.088737, 0.088737, 0.103978, 0.10489, 0.104211, 0.10489, 0.103978, 0.140825, 0.140825, 0.140825, 0.165675]"
S(=O)(=O)(N1[C@@H](C(=O)NO)CC(=C)C1)c1ccc(OCCC)cc1,"[1.152849, -0.624625, -0.624625, -0.331476, 0.018223, 0.508358, -0.629453, -0.24488, -0.446332, -0.201469, 0.164582, -0.420234, -0.050698, -0.167647, -0.047405, -0.220672, 0.296564, -0.250209, 0.061926, -0.107765, -0.324128, -0.220672, -0.047405, 0.086058, 0.348003, 0.430201, 0.122139, 0.122139, 0.149557, 0.149557, 0.086551, 0.086551, 0.133699, 0.149807, 0.072957, 0.072957, 0.079817, 0.079817, 0.101292, 0.101292, 0.101292, 0.149807, 0.133699]"
CN(C)C(=O)c1cc(Br)cc(N)c1O,"[-0.230505, -0.024434, -0.230505, 0.48393, -0.660273, -0.158161, -0.194601, 0.108026, -0.155014, -0.252777, 0.207394, -0.688539, 0.20333, -0.510659, 0.117041, 0.117041, 0.117041, 0.117041, 0.117041, 0.117041, 0.131805, 0.14978, 0.35282, 0.35282, 0.413315]"
CC(NC(=O)CC1=NCCN1)c1ccc2c(c1)OCCO2,"[-0.390281, 0.175111, -0.436443, 0.621956, -0.685393, -0.380266, 0.450986, -0.625199, 0.020746, 0.011308, -0.462298, 0.041866, -0.161909, -0.192204, 0.136341, 0.152031, -0.243195, -0.274135, 0.016903, 0.020704, -0.272152, 0.119343, 0.119343, 0.119343, 0.073873, 0.341013, 0.165511, 0.165511, 0.076176, 0.076176, 0.068955, 0.068955, 0.304411, 0.116492, 0.134968, 0.146687, 0.094691, 0.094691, 0.094691, 0.094691]"
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1cccnc1,"[-0.362138, 0.121253, -0.28684, 0.636761, -0.607766, -0.328225, 0.634915, -0.671396, -0.680871, 0.533161, -0.167348, -0.075426, 0.038657, -0.346515, 0.038657, -0.075426, -0.423984, 0.153194, -0.008122, -0.068805, -0.131669, 0.10814, -0.416544, 0.063187, 0.119212, 0.119212, 0.119212, 0.077448, 0.077448, 0.170892, 0.106766, 0.106766, 0.079208, 0.079208, 0.079208, 0.079208, 0.106766, 0.106766, 0.344449, 0.077609, 0.143444, 0.130738, 0.095832, 0.103759]"
S(C(=N[O-])C(=O)c1ccc(OC)cc1)CC[N+](C)(C)C,"[-0.157126, -0.084319, -0.08652, -0.489795, 0.422183, -0.655625, -0.055261, -0.092395, -0.214163, 0.26414, -0.251155, -0.131019, -0.236096, -0.093238, -0.160414, -0.05745, 0.26127, -0.277039, -0.269943, -0.280739, 0.120518, 0.132304, 0.103081, 0.112951, 0.103297, 0.134189, 0.119163, 0.14374, 0.106269, 0.106696, 0.127529, 0.151311, 0.153213, 0.151824, 0.149525, 0.141764, 0.123927, 0.151886, 0.158469, 0.153047]"
Cc1nn(CC(C)C)c(N(C)C)c1C[NH2+]C(C)C(=O)N1CCCCC1,"[-0.389976, 0.228427, -0.48011, 0.119834, -0.09005, 0.107463, -0.362705, -0.362705, 0.158137, -0.154453, -0.225291, -0.225291, -0.208006, -0.013295, -0.201562, 0.063504, -0.385146, 0.45535, -0.650381, -0.126246, -0.027227, -0.144617, -0.121634, -0.144617, -0.027227, 0.136367, 0.136367, 0.136367, 0.093592, 0.093592, 0.047638, 0.106556, 0.106556, 0.106556, 0.106556, 0.106556, 0.106556, 0.106432, 0.106432, 0.106432, 0.106432, 0.106432, 0.106432, 0.127439, 0.127439, 0.327697, 0.327697, 0.13242, 0.141054, 0.141054, 0.141054, 0.08408, 0.08408, 0.08511, 0.08511, 0.071681, 0.071681, 0.08511, 0.08511, 0.08408, 0.08408]"
Cc1cc(C2CCC2)nc(N2CCNC(=O)C2C)n1,"[-0.406757, 0.389323, -0.360081, 0.313698, -0.03723, -0.153909, -0.135011, -0.153909, -0.563929, 0.492721, -0.163642, -0.049047, 0.001177, -0.393844, 0.554672, -0.723615, 0.048548, -0.376707, -0.533988, 0.132802, 0.132802, 0.132802, 0.140573, 0.069078, 0.080179, 0.080179, 0.074047, 0.074047, 0.080179, 0.080179, 0.07856, 0.07856, 0.093363, 0.093363, 0.380712, 0.077715, 0.124132, 0.124132, 0.124132]"
CC1CCC(C(C)C)C(C#N)([NH+]2CC[NH2+]CC2)C1,"[-0.359545, 0.081348, -0.160454, -0.154198, -0.07972, 0.100087, -0.3664, -0.3664, 0.170764, 0.25906, -0.421062, -0.067106, -0.08037, -0.038886, -0.200601, -0.038886, -0.08037, -0.251481, 0.108687, 0.108687, 0.108687, 0.063675, 0.079826, 0.079826, 0.091502, 0.091502, 0.072414, 0.050791, 0.111591, 0.111591, 0.111591, 0.111591, 0.111591, 0.111591, 0.342438, 0.147447, 0.147447, 0.141458, 0.141458, 0.387167, 0.387167, 0.141458, 0.141458, 0.147447, 0.147447, 0.128341, 0.128341]"
[NH3+]CC(Nc1cccc(Cl)c1Cl)c1ccncc1,"[-0.42838, -0.016157, 0.071154, -0.455259, 0.186565, -0.191732, -0.059897, -0.178551, 0.10276, -0.118821, -0.009, -0.081636, 0.092448, -0.189015, 0.116465, -0.436352, 0.110312, -0.187458, 0.392872, 0.392872, 0.392872, 0.106369, 0.106369, 0.090971, 0.311646, 0.139917, 0.119026, 0.140946, 0.147046, 0.092302, 0.092302, 0.147046]"
O=C([O-])CCc1ccc(=O)n(-c2nc3ccccc3o2)n1,"[-0.867196, 0.750261, -0.815842, -0.268856, -0.178897, 0.247124, -0.089544, -0.188487, 0.517131, -0.610315, -0.020173, 0.491404, -0.560116, 0.156196, -0.151682, -0.107282, -0.090814, -0.189741, 0.178522, -0.221223, -0.290466, 0.112057, 0.121997, 0.105781, 0.104935, 0.171605, 0.173061, 0.13467, 0.116416, 0.117709, 0.151764]"
Cc1cc(C)n(-c2c(Sc3ccccc3)c(=O)c2=O)n1,"[-0.395501, 0.318088, -0.344037, 0.236002, -0.406252, 0.127151, 0.078264, -0.105157, -0.003143, 0.050531, -0.126295, -0.087584, -0.081259, -0.087584, -0.126295, 0.326118, -0.453662, 0.315222, -0.422271, -0.432474, 0.14133, 0.14133, 0.14133, 0.183233, 0.142009, 0.142009, 0.142009, 0.118277, 0.117972, 0.114391, 0.117972, 0.118277]"
COc1ccc(CCNC2C3OCC(O3)C([NH3+])C2O)cc1,"[-0.125607, -0.260229, 0.251832, -0.233569, -0.131957, 0.076787, -0.192899, 0.022885, -0.472535, -0.024032, 0.309439, -0.4259, 0.001238, 0.073917, -0.336591, 0.08671, -0.460717, 0.154781, -0.598626, -0.131957, -0.233569, 0.104249, 0.104249, 0.104249, 0.126707, 0.114156, 0.084375, 0.084375, 0.059301, 0.059301, 0.268626, 0.088493, 0.070673, 0.105524, 0.105524, 0.089149, 0.11795, 0.403774, 0.403774, 0.403774, 0.08426, 0.427252, 0.114156, 0.126707]"
Cc1n[nH]c(C)c1C=Cc1cc(C(=O)[O-])c2ccc(F)cc2n1,"[-0.379293, 0.231853, -0.468631, -0.142156, 0.230135, -0.397159, -0.160974, -0.039648, -0.222422, 0.291598, -0.225525, -0.02297, 0.707175, -0.806354, -0.806268, -0.025443, -0.085872, -0.228675, 0.318641, -0.163072, -0.325931, 0.24867, -0.4839, 0.131274, 0.131274, 0.131274, 0.364382, 0.140083, 0.140083, 0.140083, 0.090231, 0.11625, 0.143756, 0.117397, 0.153622, 0.15651]"
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]"
CC(C)N1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,"[-0.40039, 0.246094, -0.40039, -0.175709, 0.447719, -0.566172, 0.319745, -0.359496, 0.084339, -0.218386, 0.084339, -0.359496, -0.12133, -0.071047, -0.165333, 0.107436, -0.113542, -0.004681, -0.041523, 0.119547, 0.11864, 0.11864, 0.11864, 0.070704, 0.11864, 0.11864, 0.11864, 0.077168, 0.077168, 0.107384, 0.107384, 0.077168, 0.077168, 0.131893, 0.150403]"
c1ccc(COc2cc(C3CCCC[NH2+]3)on2)cc1,"[-0.101499, -0.094254, -0.146357, 0.062173, 0.028184, -0.231565, 0.403339, -0.367929, 0.190713, 0.09123, -0.187968, -0.118563, -0.157778, 0.005502, -0.21956, -0.066638, -0.43136, -0.151389, -0.095083, 0.107634, 0.109344, 0.117066, 0.08807, 0.091494, 0.213343, 0.138079, 0.11083, 0.093704, 0.080823, 0.078219, 0.089422, 0.098036, 0.104794, 0.10806, 0.356237, 0.378881, 0.116168, 0.108599]"
c1ccc2c(c1)CC(Cn1nnc3ccccc13)N2,"[-0.156508, -0.099802, -0.226544, 0.187166, 0.01424, -0.146485, -0.21368, 0.162756, -0.126675, 0.11726, -0.156113, -0.354575, 0.125914, -0.140497, -0.103505, -0.076956, -0.166518, 0.068603, -0.468776, 0.101695, 0.103021, 0.125612, 0.11489, 0.101659, 0.101659, 0.045434, 0.117065, 0.117065, 0.134429, 0.116518, 0.117942, 0.135757, 0.327949]"
CC1(C)CC(=O)Nc2cc(Br)ccc21,"[-0.387885, 0.22286, -0.387885, -0.340116, 0.629179, -0.704062, -0.414081, 0.212249, -0.250914, 0.124639, -0.149512, -0.174969, -0.1002, -0.053494, 0.116867, 0.116867, 0.116867, 0.116867, 0.116867, 0.116867, 0.138436, 0.138436, 0.384945, 0.158639, 0.129537, 0.122993]"
CC(=O)c1ccn(CC(=O)Nc2nn(CC3CC3)c3ccccc23)n1,"[-0.470098, 0.545924, -0.599784, 0.031422, -0.228441, -0.072683, 0.234665, -0.223281, 0.596054, -0.601055, -0.427084, 0.298867, -0.447296, 0.081292, -0.063133, -0.021122, -0.239489, -0.239489, 0.112831, -0.175421, -0.081846, -0.12867, -0.095785, -0.11109, -0.398781, 0.158678, 0.158678, 0.158678, 0.162143, 0.17083, 0.170023, 0.170023, 0.378784, 0.097739, 0.097739, 0.083291, 0.113053, 0.113053, 0.113053, 0.113053, 0.126863, 0.110732, 0.110143, 0.116942]"
O=C(OC)N1CCC2(OCC(O)(C#Cc3cc(C)ccc3)C2)CC1,"[-0.705579, 0.678629, -0.281442, -0.11381, -0.223815, 0.001606, -0.247608, 0.321299, -0.37638, -0.019397, 0.400293, -0.642517, -0.205325, -0.116793, 0.131562, -0.198598, 0.163871, -0.374824, -0.156773, -0.087677, -0.148082, -0.303154, -0.240514, -0.005233, 0.117808, 0.103783, 0.104445, 0.074207, 0.090292, 0.102422, 0.105181, 0.080871, 0.088666, 0.440347, 0.120262, 0.120157, 0.120037, 0.121502, 0.114946, 0.110078, 0.116071, 0.129517, 0.118089, 0.106449, 0.114542, 0.083226, 0.06736]"
C=CC[C@H](C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.35532, -0.02727, -0.151468, -0.152146, 0.614149, -0.595316, -0.265562, -0.127717, 0.024712, -0.183575, -0.006974, -0.245263, 0.698239, -0.684499, -0.358547, 0.450913, -0.430336, -0.430336, -0.430336, -0.006974, -0.183575, 0.138259, 0.138259, 0.093196, 0.091135, 0.091135, 0.094709, 0.112853, 0.112853, 0.112853, 0.059254, 0.092133, 0.092133, 0.076808, 0.076808, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.125215, 0.076808, 0.076808, 0.092133, 0.092133]"
Cc1cc(C(C)C(=O)N2CCCC2c2c(C)nn(C)c2Cl)c(C)o1,"[-0.403981, 0.272792, -0.346811, -0.068481, -0.047861, -0.342881, 0.495991, -0.639149, -0.206594, -0.027271, -0.133625, -0.166995, 0.145689, -0.180032, 0.221531, -0.380387, -0.48852, 0.177612, -0.251381, 0.088331, -0.02661, 0.209611, -0.400501, -0.243257, 0.133987, 0.133987, 0.133987, 0.153524, 0.086207, 0.112829, 0.112829, 0.112829, 0.073887, 0.073887, 0.084595, 0.084595, 0.092556, 0.092556, 0.068511, 0.132202, 0.132202, 0.132202, 0.130702, 0.130702, 0.130702, 0.134433, 0.134433, 0.134433]"
Cn1cnn(CN2CCc3cc(Br)sc3C2)c1=O,"[-0.214383, -0.067729, 0.101647, -0.38289, -0.025545, 0.055644, -0.253306, -0.021155, -0.168661, 0.064277, -0.216885, 0.005126, -0.069491, 0.03135, -0.045297, -0.046027, 0.532008, -0.689747, 0.129834, 0.129834, 0.129834, 0.178031, 0.095152, 0.095152, 0.064984, 0.064984, 0.099348, 0.099348, 0.15405, 0.085257, 0.085257]"
CSc1ccccc1NC(=O)c1nc(-c2cnccn2)no1,"[-0.350212, -0.075128, -0.033529, -0.1154, -0.09906, -0.071997, -0.184014, 0.213651, -0.363867, 0.499774, -0.540996, 0.279993, -0.452681, 0.291563, 0.139218, 0.053037, -0.318961, 0.075619, 0.070994, -0.322111, -0.236331, -0.038908, 0.145406, 0.145406, 0.145406, 0.123219, 0.116726, 0.11787, 0.130311, 0.27823, 0.126524, 0.126759, 0.123492]"
s1c2c(nc1P(=O)(N1CCOCC1)c1ccccc1)cccc2,"[0.007494, -0.006093, 0.176714, -0.261116, -0.04918, 0.923416, -0.645111, -0.368131, -0.049242, 0.039232, -0.269274, 0.039232, -0.049242, -0.170552, -0.062559, -0.090233, -0.066488, -0.090233, -0.062559, -0.137556, -0.094503, -0.083066, -0.124937, 0.082545, 0.082545, 0.057681, 0.057681, 0.057681, 0.057681, 0.082545, 0.082545, 0.105415, 0.097947, 0.095689, 0.097947, 0.105415, 0.125789, 0.098232, 0.098654, 0.108]"
O=C1N[C@H]2[C@](C)(C=C1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](C(=O)OC)CC3)CC1)CC2,"[-0.750995, 0.604799, -0.443207, 0.127586, 0.093769, -0.379759, -0.038783, -0.280712, -0.053047, -0.028346, -0.04574, 0.153558, -0.389197, -0.185591, 0.631292, -0.618502, -0.248094, -0.130113, -0.142161, -0.15664, -0.182045, -0.147084, -0.155808, -0.174451, 0.363204, 0.040468, 0.116823, 0.116823, 0.116823, 0.118851, 0.145963, 0.058886, 0.060447, 0.059917, 0.116368, 0.116368, 0.116368, 0.115094, 0.110956, 0.110956, 0.110956, 0.076299, 0.076299, 0.076085, 0.076085, 0.074649, 0.074649, 0.076597, 0.076597, 0.079039, 0.079039, 0.08933, 0.08933]"
CCN1CC2(CCN(C(=O)C3CC34CCC4)CC2)OC1=O,"[-0.356499, 0.047378, -0.195278, -0.12292, 0.313761, -0.245412, -0.003828, -0.164609, 0.530284, -0.683774, -0.211164, -0.282389, 0.168792, -0.179562, -0.128535, -0.181826, -0.014769, -0.24316, -0.37682, 0.687277, -0.708041, 0.112532, 0.119623, 0.115104, 0.082385, 0.072754, 0.103363, 0.104737, 0.120147, 0.116165, 0.075479, 0.087189, 0.125481, 0.127229, 0.121621, 0.079062, 0.078994, 0.074468, 0.072504, 0.075354, 0.079613, 0.075646, 0.092209, 0.111649, 0.127784]"
Brc1cccnc1CC[NH+]1CC[NH2+]CC1,"[-0.102455, 0.008757, -0.07653, -0.130988, 0.089679, -0.380303, 0.239782, -0.227889, -0.030999, -0.003239, -0.081815, -0.042836, -0.200321, -0.040536, -0.083499, 0.141238, 0.137523, 0.096034, 0.123449, 0.116804, 0.10178, 0.111232, 0.334575, 0.149694, 0.145235, 0.137191, 0.133159, 0.379651, 0.389348, 0.135697, 0.131589, 0.149881, 0.14911]"
O=C([O-])CCC(=O)c1cc(Cl)c(Cl)c(Cl)c1,"[-0.873011, 0.751918, -0.821282, -0.266007, -0.239506, 0.493663, -0.528282, -0.013869, -0.144497, 0.108302, -0.08769, 0.042075, -0.062747, 0.107666, -0.08915, -0.151692, 0.111982, 0.113746, 0.129422, 0.129031, 0.13843, 0.151499]"
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]"
Cc1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1Cl,"[-0.409936, 0.328766, -0.503609, 0.401437, -0.023898, -0.088444, -0.156305, 0.169132, -0.134637, -0.156305, -0.088444, -0.385571, 0.549517, -0.671744, -0.136494, -0.070847, 0.145132, 0.145132, 0.145132, 0.13257, 0.14349, 0.14349, 0.13257, 0.389862]"
CC1CCC2(CCC3OCCCO3)C(C)C(=O)CC12,"[-0.361691, 0.054922, -0.158336, -0.172651, 0.093421, -0.177693, -0.226034, 0.360953, -0.388432, 0.07321, -0.21738, 0.07321, -0.388432, -0.107389, -0.342153, 0.545649, -0.592318, -0.303381, -0.043962, 0.103075, 0.103075, 0.103075, 0.049152, 0.072884, 0.072884, 0.079673, 0.079673, 0.076962, 0.076962, 0.095048, 0.095048, 0.025691, 0.068177, 0.068177, 0.099692, 0.099692, 0.068177, 0.068177, 0.110563, 0.112327, 0.112327, 0.112327, 0.131559, 0.131559, 0.062531]"
N#Cc1ccc(C2[NH2+]CCc3c(O)cccc32)cc1F,"[-0.490773, 0.329987, -0.082237, -0.065829, -0.156048, 0.096581, 0.063217, -0.206014, 0.006757, -0.168913, -0.066391, 0.289139, -0.557748, -0.2575, -0.065212, -0.181303, 0.007892, -0.263744, 0.294567, -0.143554, 0.15267, 0.140555, 0.140133, 0.374077, 0.349107, 0.111415, 0.112804, 0.106766, 0.102433, 0.476482, 0.141625, 0.109449, 0.108732, 0.190877]"
CN1c2ccccc2C(=O)N2CCC3=c4ccccc4=NC3C12,"[-0.213214, -0.157705, 0.187826, -0.202332, -0.044577, -0.138486, -0.067579, -0.165649, 0.518108, -0.65326, -0.2254, -0.012923, -0.193298, 0.069869, -0.053028, -0.108772, -0.114209, -0.048055, -0.185519, 0.242898, -0.518131, 0.023778, 0.171484, 0.10873, 0.10873, 0.10873, 0.128255, 0.113279, 0.114164, 0.109127, 0.096889, 0.096889, 0.114191, 0.114191, 0.11518, 0.114604, 0.113321, 0.122366, 0.117538, 0.091991]"
COc1ccc(N2CCN(C3=NC=[NH+]C4=NN=CC34)CC2)cc1,"[-0.124656, -0.263275, 0.23832, -0.214313, -0.172628, 0.142382, -0.220061, -0.045044, -0.071921, 0.0125, 0.402391, -0.487252, 0.321311, -0.329171, 0.396243, -0.372783, -0.259194, 0.094447, -0.229223, -0.071921, -0.045044, -0.172628, -0.214313, 0.103001, 0.103001, 0.103001, 0.127436, 0.120003, 0.089695, 0.089695, 0.127059, 0.127059, 0.170909, 0.421693, 0.154772, 0.267563, 0.127059, 0.127059, 0.089695, 0.089695, 0.120003, 0.127436]"
CC(O)CCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,"[-0.417301, 0.31906, -0.675114, -0.213664, -0.16352, 0.062201, 0.317912, -0.512675, -0.127618, 0.155757, 0.119288, -0.513238, 0.171513, -0.387601, 0.032651, -0.114447, -0.154057, 0.156337, -0.148255, -0.154057, -0.114447, 0.119879, 0.119879, 0.119879, 0.040982, 0.436894, 0.091745, 0.091745, 0.100952, 0.100952, 0.145475, 0.145475, 0.15471, 0.145719, 0.129866, 0.143629, 0.143629, 0.129866]"
n1c2c(NCC[NH+](CC)CC)c3c(n(C)c-2c2c1cccc2)cccc3,"[-0.674234, 0.033809, 0.188782, -0.269466, -0.024234, -0.090228, -0.019829, 0.011664, -0.356869, 0.009699, -0.362506, -0.080442, 0.149053, 0.023403, -0.2335, 0.052241, -0.095543, 0.211665, -0.206288, -0.094379, -0.156929, -0.122988, -0.194819, -0.066529, -0.119536, -0.107164, 0.327991, 0.11245, 0.098664, 0.121224, 0.133481, 0.331911, 0.102622, 0.110993, 0.13893, 0.127687, 0.109657, 0.110534, 0.109511, 0.132069, 0.127108, 0.117297, 0.12251, 0.136966, 0.135251, 0.116931, 0.104697, 0.103488, 0.104878, 0.129807, 0.118067, 0.114, 0.096441]"
Nc1cc(Br)cc2c1N(C(=O)C[NH3+])CC2,"[-0.699284, 0.251429, -0.281499, 0.129885, -0.151656, -0.24966, 0.075717, 0.004122, -0.151287, 0.489019, -0.5894, -0.107709, -0.423367, -0.01781, -0.170629, 0.342464, 0.342464, 0.1518, 0.137251, 0.15291, 0.15291, 0.403038, 0.403038, 0.403038, 0.092748, 0.092748, 0.108859, 0.108859]"
NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(F)ccc1F,"[-0.675551, 0.614825, -0.690252, -0.000207, -0.201621, 0.070216, -0.150806, -0.103853, -0.104099, -0.142032, 0.022996, -0.064276, -0.173846, 0.510729, -0.606034, -0.133641, -0.227871, 0.285878, -0.164045, -0.188664, -0.183581, 0.251449, -0.151331, 0.373868, 0.373868, 0.103773, 0.107212, 0.107212, 0.112193, 0.107189, 0.104969, 0.112589, 0.103974, 0.103974, 0.180629, 0.155618, 0.158548]"
CC(=O)Nc1c(C#N)sc(C)c1-c1c(F)cccc1Cl,"[-0.491093, 0.684883, -0.684356, -0.420825, 0.189633, -0.163503, 0.343839, -0.511171, 0.103172, 0.100785, -0.369092, -0.098286, -0.111244, 0.27003, -0.143632, -0.236636, -0.030976, -0.18535, 0.131582, -0.095313, 0.161938, 0.161938, 0.161938, 0.362347, 0.14557, 0.14557, 0.14557, 0.158451, 0.130686, 0.143542]"
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N,"[-0.581769, 0.415775, -0.445083, 1.155097, -0.66791, -0.66791, -0.228845, -0.069011, -0.114906, -0.14988, 0.139836, 0.184827, -0.375005, 0.157897, -0.165851, -0.094446, -0.092631, -0.166296, 0.15749, -0.436117, 0.244355, -0.003675, -0.570764, 0.38503, 0.38503, 0.135637, 0.149045, 0.184546, 0.123317, 0.113013, 0.113013, 0.11953, 0.333331, 0.333331]"
CCOC(=O)c1nc(C(=O)OCC)c2c(C)nn(C)c2n1,"[-0.374844, 0.127414, -0.270598, 0.564172, -0.553256, 0.291096, -0.435434, 0.186663, 0.580183, -0.562159, -0.267466, 0.114772, -0.362221, -0.189209, 0.265862, -0.39764, -0.374082, 0.152816, -0.247695, 0.285157, -0.426002, 0.122374, 0.122374, 0.122374, 0.079856, 0.079856, 0.082926, 0.082926, 0.122374, 0.122374, 0.122374, 0.141477, 0.141477, 0.141477, 0.136077, 0.136077, 0.136077]"
CCC(CC)(C[NH3+])NS(=O)(=O)c1cccs1,"[-0.323169, -0.163547, 0.251069, -0.163547, -0.323169, -0.052169, -0.416934, -0.596007, 1.215861, -0.630269, -0.630269, -0.244304, -0.072645, -0.111021, -0.148186, 0.164312, 0.109535, 0.109535, 0.109535, 0.091239, 0.091239, 0.091239, 0.091239, 0.109535, 0.109535, 0.109535, 0.108878, 0.108878, 0.385226, 0.385226, 0.385226, 0.358887, 0.155024, 0.146966, 0.187516]"
Cn1c(C=CC=C[NH+]2CCCC2)nc2ccccc2c1=O,"[-0.217683, -0.094592, 0.384003, -0.208353, -0.037491, -0.131478, -0.030956, 0.006624, -0.027907, -0.136105, -0.136105, -0.027907, -0.535469, 0.245402, -0.168576, -0.054316, -0.100456, -0.077193, -0.139177, 0.508442, -0.638195, 0.127607, 0.127607, 0.127607, 0.15322, 0.122809, 0.160407, 0.161859, 0.34272, 0.11286, 0.11286, 0.091302, 0.091302, 0.091302, 0.091302, 0.11286, 0.11286, 0.126193, 0.119551, 0.119055, 0.112202]"
CSc1ccc(C(C)(C#N)[NH+]2CC[NH2+]CC2)cc1,"[-0.354385, -0.066827, 0.067982, -0.135791, -0.108144, -0.034697, 0.207667, -0.4505, 0.270088, -0.420939, -0.065128, -0.082532, -0.037442, -0.198406, -0.037442, -0.082532, -0.108144, -0.135791, 0.149548, 0.149548, 0.149548, 0.130041, 0.139618, 0.173446, 0.173446, 0.173446, 0.334519, 0.150772, 0.150772, 0.141677, 0.141677, 0.380175, 0.380175, 0.141677, 0.141677, 0.150772, 0.150772, 0.139618, 0.130041]"
CCCCC(CC)Cn1nc(C)c(C(C)[NH3+])c1C,"[-0.324471, -0.075363, -0.128117, -0.154501, 0.008536, -0.10637, -0.320934, -0.089878, 0.124209, -0.504289, 0.225794, -0.388662, -0.238552, 0.259416, -0.398409, -0.468475, 0.157708, -0.393857, 0.096477, 0.096477, 0.096477, 0.060472, 0.060472, 0.065938, 0.065938, 0.072598, 0.072598, 0.051288, 0.065308, 0.065308, 0.099852, 0.099852, 0.099852, 0.095586, 0.095586, 0.133098, 0.133098, 0.133098, 0.086027, 0.127777, 0.127777, 0.127777, 0.388548, 0.388548, 0.388548, 0.140612, 0.140612, 0.140612]"
CN1C(=O)c2ccccc2NC1c1c(Cl)cccc1Cl,"[-0.200355, -0.185303, 0.514997, -0.682984, -0.173262, -0.076706, -0.145483, -0.057595, -0.207828, 0.252209, -0.450814, 0.237529, -0.104258, 0.133211, -0.100968, -0.164714, -0.038785, -0.164714, 0.133211, -0.100968, 0.113678, 0.113678, 0.113678, 0.107428, 0.109896, 0.111485, 0.131767, 0.330353, 0.045047, 0.139599, 0.127371, 0.139599]"
C=CCC[NH2+][C@H](CC=C)c1ccc(Br)cc1,"[-0.35721, -0.025467, -0.159918, 0.005905, -0.241277, 0.10413, -0.200756, -0.017849, -0.346416, 0.028774, -0.115568, -0.137457, 0.112629, -0.143048, -0.138512, -0.112971, 0.140409, 0.137169, 0.095507, 0.103654, 0.101613, 0.109186, 0.109742, 0.359245, 0.356096, 0.103108, 0.112726, 0.110089, 0.087137, 0.142963, 0.136848, 0.135143, 0.138378, 0.13484, 0.131159]"
O=C([O-])CC1(Cc2cccc(Br)c2)CC1,"[-0.851674, 0.75232, -0.846017, -0.329009, 0.190633, -0.2176, 0.141015, -0.155007, -0.068116, -0.167339, 0.125072, -0.159734, -0.209323, -0.271398, -0.271398, 0.108368, 0.108368, 0.091311, 0.091311, 0.115978, 0.11247, 0.129875, 0.129551, 0.112587, 0.112587, 0.112587, 0.112587]"
S(=O)(=O)(N1N=C(c2c(F)ccc(F)c2)CC1c1ccccc1)C,"[1.268588, -0.653671, -0.639476, -0.199558, -0.328114, 0.23676, -0.060556, 0.243054, -0.157977, -0.187735, -0.196621, 0.284923, -0.165411, -0.243638, -0.241163, 0.095548, 0.03706, -0.147854, -0.090741, -0.106774, -0.090863, -0.137707, -0.558432, 0.154614, 0.158678, 0.169048, 0.128142, 0.138353, 0.080443, 0.114851, 0.107483, 0.107264, 0.109287, 0.109488, 0.219403, 0.233115, 0.210189]"
COc1c(Br)cc(Br)cc1C#N,"[-0.128134, -0.255433, 0.19082, 0.029051, -0.067402, -0.14328, 0.119786, -0.102336, -0.138705, -0.025422, 0.332461, -0.478127, 0.108181, 0.108181, 0.108181, 0.171605, 0.170571]"
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CC[NH+]3C)C1(CO)O5,"[-0.122351, -0.238123, 0.148544, -0.186105, -0.13621, -0.001606, 0.091245, -0.220782, 0.0665, -0.15567, -0.219163, 0.154062, -0.222164, -0.130442, 0.118619, -0.114547, 0.052274, -0.205712, -0.043747, 0.044773, -0.25362, 0.144312, 0.041802, -0.601011, -0.287993, 0.100577, 0.100577, 0.100577, 0.14805, 0.130218, 0.115077, 0.117324, 0.117324, 0.120128, 0.12722, 0.107423, 0.107423, 0.107423, 0.115179, 0.115179, 0.116103, 0.116103, 0.341407, 0.144769, 0.144769, 0.144769, 0.085329, 0.085329, 0.368834]"
CC(C)CC1[NH2+]C(C)(C)c2cc(N)ccc2S1,"[-0.364397, 0.133355, -0.364397, -0.245436, 0.147104, -0.290148, 0.322599, -0.424424, -0.424424, -0.007798, -0.259329, 0.305048, -0.709263, -0.221176, -0.116262, -0.01757, -0.137398, 0.10704, 0.10704, 0.10704, 0.043749, 0.10704, 0.10704, 0.10704, 0.10233, 0.10233, 0.113421, 0.370518, 0.370518, 0.138662, 0.138662, 0.138662, 0.138662, 0.138662, 0.138662, 0.131792, 0.358574, 0.358574, 0.129392, 0.118508]"
CSc1c(C#N)c(=O)oc2c1c(C)nn2-c1ccccc1,"[-0.353229, -0.007481, 0.153164, -0.209779, 0.328362, -0.493421, 0.601252, -0.545026, -0.212671, 0.327407, -0.219845, 0.290471, -0.40569, -0.360284, 0.062035, 0.161878, -0.175765, -0.075174, -0.103844, -0.075174, -0.175765, 0.153776, 0.153776, 0.153776, 0.144016, 0.144016, 0.144016, 0.122121, 0.119139, 0.112686, 0.119139, 0.122121]"
O=c1sccn1Cc1cc(C#CCCO)cs1,"[-0.614929, 0.434698, -0.00405, -0.237188, -0.030454, -0.075954, -0.04902, 0.003355, -0.213973, 0.143665, -0.185372, -0.092288, -0.119425, 0.142315, -0.651607, -0.231559, 0.078296, 0.186971, 0.156602, 0.126558, 0.126558, 0.152943, 0.11231, 0.11231, 0.052658, 0.052658, 0.446781, 0.17714]"
CC(C)(C)OC(=O)NCc1nnc(C(F)(F)F)n1-c1ccccc1,"[-0.43249, 0.454552, -0.43249, -0.43249, -0.385909, 0.731165, -0.611691, -0.476949, -0.040678, 0.287094, -0.3412, -0.282488, 0.045698, 0.742533, -0.234652, -0.234652, -0.234652, -0.068976, 0.139302, -0.146078, -0.084533, -0.087829, -0.084533, -0.146078, 0.125808, 0.125808, 0.125808, 0.125808, 0.125808, 0.125808, 0.125808, 0.125808, 0.125808, 0.360704, 0.121848, 0.121848, 0.134847, 0.118499, 0.114654, 0.118499, 0.134847]"
N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N,"[-0.580696, 0.337135, -0.255647, 0.306243, -0.592903, -0.059647, -0.066549, -0.127559, -0.119991, -0.147994, -0.022427, -0.08618, 0.056872, -0.1397, -0.088827, -0.106325, -0.088827, -0.1397, 0.07802, 0.291234, -0.438082, 0.291234, -0.438082, 0.375518, 0.375518, 0.128711, 0.093621, 0.093621, 0.078176, 0.078176, 0.08261, 0.08261, 0.078133, 0.115747, 0.113559, 0.109548, 0.109741, 0.109548, 0.113559]"
Cc1cc(C)n(-c2nc(C(C)C)cc(-n3cnc(C(=O)[O-])c3)n2)n1,"[-0.387824, 0.300245, -0.364623, 0.24602, -0.398818, 0.034059, 0.484352, -0.436881, 0.313817, 0.056458, -0.353584, -0.353584, -0.353876, 0.396089, -0.01788, 0.154106, -0.499266, 0.027196, 0.697514, -0.814141, -0.814533, -0.117137, -0.524445, -0.465651, 0.134975, 0.134975, 0.134975, 0.17227, 0.13401, 0.13401, 0.13401, 0.068967, 0.109881, 0.109881, 0.109881, 0.109881, 0.109881, 0.109881, 0.179146, 0.132003, 0.173762]"
O=C([O-])c1cccc(C(O)(C(=O)[O-])C(F)(F)F)c1,"[-0.829038, 0.69504, -0.82495, -0.057466, -0.095497, -0.0937, -0.11241, 0.031671, 0.005058, -0.572752, 0.643914, -0.760332, -0.75523, 0.721487, -0.244158, -0.244158, -0.244158, -0.124011, 0.10654, 0.114087, 0.111121, 0.423961, 0.104983]"
CC(C)(C)OC(=O)Nc1nc(Br)c[nH]1,"[-0.433116, 0.452122, -0.433116, -0.433116, -0.375127, 0.782094, -0.65617, -0.510109, 0.524433, -0.625297, 0.142657, -0.106319, -0.11453, -0.298674, 0.127064, 0.127064, 0.127064, 0.127064, 0.127064, 0.127064, 0.127064, 0.127064, 0.127064, 0.396684, 0.157003, 0.387005]"
C[NH+]1CCC(c2ccccc2)(c2ccccc2)C(=O)C1,"[-0.249784, 0.060743, -0.048775, -0.213259, -0.045815, 0.06613, -0.145856, -0.093048, -0.107893, -0.093048, -0.145856, 0.06613, -0.145856, -0.093048, -0.107893, -0.093048, -0.145856, 0.463194, -0.473318, -0.177493, 0.147206, 0.147206, 0.147206, 0.351011, 0.127368, 0.127368, 0.120496, 0.120496, 0.113303, 0.108504, 0.107169, 0.108504, 0.113303, 0.113303, 0.108504, 0.107169, 0.108504, 0.113303, 0.166861, 0.166861]"
S(c1ccccc1)C/C=N/N=C1\S[C@@H](CC)C(=O)N1,"[-0.135871, 0.066583, -0.142828, -0.086882, -0.112916, -0.086882, -0.142828, -0.189933, 0.130641, -0.226736, -0.376291, 0.332103, -0.0792, -0.124712, -0.08114, -0.32472, 0.602721, -0.609925, -0.408256, 0.118646, 0.112494, 0.108612, 0.112494, 0.118646, 0.126087, 0.126087, 0.10912, 0.159116, 0.086213, 0.086213, 0.109315, 0.109315, 0.109315, 0.405397]"
C=C(C)COCCNC(=O)N[C@@H]1CC(C)(C)OC1(C)C,"[-0.442073, 0.172599, -0.382257, 0.012429, -0.30537, 0.021237, 0.008508, -0.471418, 0.692835, -0.722798, -0.525145, 0.119753, -0.282521, 0.402378, -0.43076, -0.43076, -0.420818, 0.333702, -0.427871, -0.427871, 0.139202, 0.139202, 0.122144, 0.122144, 0.122144, 0.071592, 0.071592, 0.063518, 0.063518, 0.076943, 0.076943, 0.364506, 0.344363, 0.06559, 0.109374, 0.109374, 0.119272, 0.119272, 0.119272, 0.119272, 0.119272, 0.119272, 0.121406, 0.121406, 0.121406, 0.121406, 0.121406, 0.121406]"
c1csc(C2CSc3nnc(C4CCCO4)n3N2)c1,"[-0.116551, -0.192189, 0.067996, -0.035463, 0.118716, -0.212544, -0.016003, 0.194963, -0.416648, -0.363843, 0.195042, 0.15586, -0.172429, -0.151775, 0.079899, -0.374998, 0.067999, -0.354059, -0.166159, 0.132981, 0.165068, 0.104071, 0.146216, 0.146216, 0.073912, 0.091646, 0.091646, 0.088082, 0.088082, 0.059316, 0.059316, 0.307634, 0.138002]"
COC(=O)C(C#N)C(C#N)(C(=O)OC)C1CC(C)CCC1=O,"[-0.131964, -0.223318, 0.606786, -0.515598, -0.208972, 0.356982, -0.475573, -0.029274, 0.313173, -0.489348, 0.569026, -0.516112, -0.217362, -0.133447, -0.143746, -0.192458, 0.081261, -0.362779, -0.145551, -0.264917, 0.517601, -0.507083, 0.122393, 0.122393, 0.122393, 0.208646, 0.124396, 0.124396, 0.124396, 0.14821, 0.102298, 0.102298, 0.059492, 0.107785, 0.107785, 0.107785, 0.086745, 0.086745, 0.127258, 0.127258]"
Clc1c(SC(F)F)c(NC(=O)[C@@H](S(=O)(=O)C)C)ccc1,"[-0.121509, 0.142547, -0.091545, -0.146752, 0.393017, -0.193806, -0.193806, 0.22654, -0.409112, 0.597706, -0.611226, -0.241934, 1.233306, -0.67861, -0.67861, -0.559499, -0.340653, -0.188944, -0.030706, -0.176247, 0.106461, 0.33199, 0.168722, 0.211899, 0.211899, 0.211899, 0.140372, 0.140372, 0.140372, 0.134926, 0.127655, 0.143275]"
CCC(Oc1ccccc1OC)c1nnc(-c2ccccc2)o1,"[-0.319435, -0.132664, 0.107217, -0.286099, 0.14128, -0.196642, -0.114916, -0.093637, -0.22433, 0.161567, -0.205614, -0.135522, 0.328161, -0.346281, -0.356873, 0.358851, -0.016241, -0.104443, -0.094752, -0.075297, -0.094302, -0.097885, -0.197542, 0.102198, 0.105678, 0.10869, 0.094759, 0.093335, 0.107636, 0.122914, 0.110893, 0.108801, 0.126112, 0.113454, 0.103122, 0.104763, 0.122199, 0.11968, 0.115369, 0.120236, 0.115561]"
N#CCn1nc2c(S(=O)(=O)N3CCCCCC3)cccn2c1=O,"[-0.488816, 0.347475, -0.103534, -0.005617, -0.436809, 0.297856, -0.203594, 1.161919, -0.63344, -0.63344, -0.300008, -0.008723, -0.142303, -0.12542, -0.12542, -0.142303, -0.008723, 0.014253, -0.161012, 0.090146, -0.111327, 0.543869, -0.59386, 0.1918, 0.1918, 0.08236, 0.08236, 0.083256, 0.083256, 0.0673, 0.0673, 0.0673, 0.0673, 0.083256, 0.083256, 0.08236, 0.08236, 0.134272, 0.162093, 0.157206]"
CCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1C(C)(C)C,"[-0.31716, -0.128561, 0.073671, 0.045197, -0.128885, -0.347514, 1.079662, -0.649129, -0.649129, -0.117966, -0.080316, -0.083614, -0.059348, -0.083614, -0.080316, -0.426055, 0.623046, -0.725311, -0.22504, 0.382847, -0.415875, -0.415875, -0.415875, 0.104245, 0.104245, 0.104245, 0.097482, 0.097482, 0.153667, 0.128751, 0.128751, 0.128751, 0.130173, 0.12318, 0.121092, 0.12318, 0.130173, 0.364564, 0.122797, 0.122797, 0.122797, 0.122797, 0.122797, 0.122797, 0.122797, 0.122797, 0.122797]"
Cc1ccc(Cc2noc(SCC(=O)[O-])n2)cc1,"[-0.377492, 0.154693, -0.15996, -0.153608, 0.101791, -0.250699, 0.39743, -0.34822, -0.072593, 0.338349, 0.039709, -0.315712, 0.757523, -0.814943, -0.815826, -0.542711, -0.148313, -0.159906, 0.118573, 0.118573, 0.118573, 0.112351, 0.109772, 0.135436, 0.135436, 0.149827, 0.149827, 0.109772, 0.112351]"
CC(C)C1CC(=O)Nc2c1cnn2Cc1ccco1,"[-0.364507, 0.102892, -0.364507, 0.018292, -0.312819, 0.642682, -0.676813, -0.40925, 0.210407, -0.149604, -0.029857, -0.45886, 0.094721, -0.124517, 0.191934, -0.246674, -0.2006, 0.01568, -0.182973, 0.106491, 0.106491, 0.106491, 0.046879, 0.106491, 0.106491, 0.106491, 0.068401, 0.13374, 0.13374, 0.376127, 0.133161, 0.139689, 0.139689, 0.157369, 0.148538, 0.128099]"
Clc1c(N2C[C@@H]([NH3+])CC2)c(/C=C2\SC(=O)NC2=O)ccc1,"[-0.08167, 0.069418, 0.058813, -0.197786, -0.097784, 0.193497, -0.48692, -0.218506, -0.017854, 0.047361, -0.053192, -0.121531, -0.049264, 0.545797, -0.542325, -0.446144, 0.592414, -0.585273, -0.138333, -0.067685, -0.15196, 0.087106, 0.082298, 0.084087, 0.399278, 0.396607, 0.410666, 0.090071, 0.113264, 0.078387, 0.063372, 0.147428, 0.417336, 0.121433, 0.120427, 0.137168]"
N#CCSc1cccc(C(=O)NC(C#N)c2ccc(Cl)cc2)c1,"[-0.551917, 0.390927, -0.227015, -0.089621, 0.060288, -0.11364, -0.069285, -0.102414, -0.036002, 0.56922, -0.644405, -0.431293, 0.089367, 0.309381, -0.493283, 0.035834, -0.114487, -0.153073, 0.15715, -0.143587, -0.153073, -0.114487, -0.137007, 0.203305, 0.203305, 0.119737, 0.120856, 0.132061, 0.345523, 0.147484, 0.140806, 0.142572, 0.142572, 0.140806, 0.123397]"
Cc1sc2nnc(-c3nnc(NC(C)C)s3)n2c1C,"[-0.346137, 0.003841, 0.047095, 0.214586, -0.371797, -0.356551, 0.235499, 0.038158, -0.174986, -0.429762, 0.322172, -0.346119, 0.260243, -0.392937, -0.392937, -0.001257, -0.075916, 0.170518, -0.377852, 0.137831, 0.137831, 0.137831, 0.368384, 0.063389, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.136929, 0.136929, 0.136929]"
CC(C)(C)c1cc(OC2CC2)cnc1S(N)(=O)=O,"[-0.392897, 0.237462, -0.383732, -0.38861, 0.067615, -0.204948, 0.252418, -0.24747, 0.156772, -0.270607, -0.261595, -0.034877, -0.290205, -0.040708, 1.280045, -0.842152, -0.699582, -0.658225, 0.109674, 0.118641, 0.11151, 0.110534, 0.119017, 0.112084, 0.114759, 0.119446, 0.115908, 0.155721, 0.085731, 0.131261, 0.131151, 0.133715, 0.124808, 0.125036, 0.382754, 0.419544]"
O=C(C1(c2ccccc2)C(C[NH3+])C1)C1[NH2+]CCc2c1cccc2,"[-0.479592, 0.41266, -0.039496, 0.036984, -0.136585, -0.085252, -0.095294, -0.092567, -0.139426, -0.059622, 0.040386, -0.436054, -0.265123, -0.001941, -0.200295, 0.011369, -0.200761, 0.07432, -0.011486, -0.127031, -0.094837, -0.085423, -0.146333, 0.115027, 0.106448, 0.107389, 0.110135, 0.125159, 0.113205, 0.100733, 0.097856, 0.398552, 0.405915, 0.394779, 0.142068, 0.157922, 0.118467, 0.35572, 0.374469, 0.109923, 0.110234, 0.105789, 0.121854, 0.109005, 0.114074, 0.111556, 0.115116]"
O=C(NC1CC(O)C(CO)C1)c1cc(Cl)ccc1Cl,"[-0.683534, 0.565547, -0.42703, 0.207962, -0.261323, 0.270056, -0.690123, -0.07474, 0.099573, -0.641832, -0.217207, -0.078719, -0.164306, 0.154347, -0.136335, -0.140346, -0.130235, 0.119374, -0.115787, 0.353849, 0.059115, 0.099669, 0.099669, 0.028144, 0.450951, 0.079851, 0.052964, 0.052964, 0.435051, 0.089552, 0.089552, 0.155212, 0.150675, 0.14744]"
O=C1C2=C(OC(C)(C)C1)C1(C(O)C(O)C2)C(C(OC)(C)C)C1,"[-0.626217, 0.494733, -0.217496, 0.262953, -0.25644, 0.402889, -0.426208, -0.433886, -0.366276, -0.01168, 0.151014, -0.601617, 0.191824, -0.627174, -0.206961, -0.111886, 0.384509, -0.361575, -0.119564, -0.435925, -0.439705, -0.245526, 0.134126, 0.131159, 0.132232, 0.134122, 0.124928, 0.139272, 0.141572, 0.142405, 0.049295, 0.410411, 0.06579, 0.438252, 0.102417, 0.09519, 0.09441, 0.086272, 0.085527, 0.10214, 0.122059, 0.121408, 0.122335, 0.124241, 0.119279, 0.124319, 0.122453, 0.1346]"
CC(C)(C)OC(=O)NCc1nccc(N)c1C(=O)[O-],"[-0.432397, 0.455666, -0.432397, -0.432397, -0.386921, 0.7564, -0.686978, -0.468689, -0.018405, 0.27119, -0.494889, 0.114107, -0.295071, 0.355531, -0.633251, -0.293588, 0.694143, -0.797071, -0.806005, 0.124887, 0.124887, 0.124887, 0.124887, 0.124887, 0.124887, 0.124887, 0.124887, 0.124887, 0.294885, 0.084216, 0.084216, 0.088252, 0.143169, 0.356152, 0.356152]"
COC(=O)CSc1nncn1NC(=O)Nc1ccc(Cl)cc1,"[-0.133944, -0.243475, 0.668143, -0.59817, -0.329776, 0.003582, 0.182489, -0.379265, -0.329419, 0.077431, 0.119708, -0.382617, 0.682413, -0.650855, -0.444518, 0.240735, -0.175708, -0.150596, 0.135824, -0.158663, -0.152713, -0.179319, 0.11686, 0.11686, 0.11686, 0.168874, 0.168874, 0.203402, 0.374173, 0.372156, 0.140854, 0.139472, 0.139472, 0.140854]"
CCc1nn(C)c(CC)c1S(=O)(=O)NC(C#N)C(C)(C)C,"[-0.316135, -0.129859, 0.234904, -0.415961, 0.190391, -0.25791, 0.178618, -0.146186, -0.314987, -0.376874, 1.257492, -0.646303, -0.646303, -0.554519, 0.074207, 0.315312, -0.512407, 0.237892, -0.39516, -0.39516, -0.39516, 0.103669, 0.103669, 0.103669, 0.099773, 0.099773, 0.137871, 0.137871, 0.137871, 0.098244, 0.098244, 0.110014, 0.110014, 0.110014, 0.35576, 0.116278, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264, 0.121264]"
O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccn1,"[-0.477457, 0.473471, -0.37125, 0.259887, -0.601522, 0.514547, -0.58615, -0.391275, 0.249033, -0.276633, 0.195518, -0.12432, -0.267077, 0.166839, -0.088033, -0.17153, 0.121003, -0.145656, -0.02098, -0.128536, 0.112057, -0.412087, 0.1647, 0.1647, 0.402369, 0.391242, 0.171516, 0.157695, 0.152583, 0.125785, 0.136022, 0.103538]"
CC12CCC(=O)CC1CCC1=C2CCC2(C)C(=O)CCC12,"[-0.386515, 0.11408, -0.16284, -0.262424, 0.578454, -0.619738, -0.30234, 0.001032, -0.150037, -0.151211, 0.005059, -0.038621, -0.144879, -0.158862, 0.034981, -0.356105, 0.512215, -0.583532, -0.277231, -0.155165, -0.042496, 0.112369, 0.112369, 0.112369, 0.084328, 0.084328, 0.122095, 0.122095, 0.122283, 0.122283, 0.060152, 0.078078, 0.078078, 0.08153, 0.08153, 0.083039, 0.083039, 0.076698, 0.076698, 0.117784, 0.117784, 0.117784, 0.13123, 0.13123, 0.083462, 0.083462, 0.070078]"
O=C1N(c2cncnc2)NC2=CC[C@@H](OC)O[C@@]2(c2ccccc2)C1,"[-0.603733, 0.545075, -0.064626, 0.080991, 0.080256, -0.4125, 0.257896, -0.4125, 0.080256, -0.291302, 0.073148, -0.1921, -0.205954, 0.355769, -0.336008, -0.123021, -0.385, 0.239999, -0.006462, -0.125288, -0.087647, -0.097923, -0.087647, -0.125288, -0.35732, 0.120088, 0.097772, 0.120088, 0.333296, 0.128186, 0.10597, 0.10597, 0.027469, 0.099671, 0.099671, 0.099671, 0.105053, 0.108788, 0.109035, 0.108788, 0.105053, 0.163179, 0.163179]"
S1C(Nc2cc(C)c(C)cc2)=C(C(=O)NCC)C(=O)C1,"[-0.035648, 0.260356, -0.299343, 0.2025, -0.239674, 0.115474, -0.367755, 0.098904, -0.36775, -0.144822, -0.189468, -0.386456, 0.571966, -0.681438, -0.398458, 0.091342, -0.358215, 0.489817, -0.603505, -0.274921, 0.338653, 0.13165, 0.121864, 0.11967, 0.119943, 0.121005, 0.119178, 0.118106, 0.114687, 0.12835, 0.298718, 0.058228, 0.064591, 0.11091, 0.109219, 0.113548, 0.163664, 0.165112]"
Cc1ccc(C)c(-c2nc3n(c2C(=O)[O-])C(C)CCC3)c1,"[-0.369714, 0.151536, -0.169989, -0.161096, 0.109529, -0.36484, -0.009165, 0.135335, -0.628259, 0.318033, -0.071188, -0.111812, 0.696804, -0.811669, -0.803461, 0.173278, -0.387982, -0.186613, -0.110676, -0.211324, -0.208205, 0.116482, 0.117857, 0.116926, 0.112222, 0.108274, 0.1213, 0.107365, 0.118507, 0.060554, 0.117526, 0.118187, 0.124585, 0.09897, 0.087014, 0.08625, 0.076372, 0.111169, 0.106935, 0.114982]"
Cn1cnc(CNC(=O)C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)n1,"[-0.257662, 0.225814, 0.101857, -0.540294, 0.322793, -0.039257, -0.386526, 0.541247, -0.638893, 0.036093, -0.37859, -0.37859, 0.339162, -0.428316, -0.428316, -0.521907, 0.76755, -0.729228, -0.347299, 0.453909, -0.431569, -0.431569, -0.431569, -0.471578, 0.13592, 0.13592, 0.13592, 0.168236, 0.112126, 0.112126, 0.328302, 0.121138, 0.121138, 0.121138, 0.121138, 0.121138, 0.121138, 0.12095, 0.12095, 0.12095, 0.12095, 0.12095, 0.12095, 0.339321, 0.125816, 0.125816, 0.125816, 0.125816, 0.125816, 0.125816, 0.125816, 0.125816, 0.125816]"
Brc1cncc(OCC2([NH+](C)C)CC2)c1,"[-0.109204, 0.098344, 0.006065, -0.359233, -0.016154, 0.238075, -0.204461, -0.033498, 0.180417, 0.042262, -0.236074, -0.248816, -0.272235, -0.268466, -0.237603, 0.110596, 0.127523, 0.116093, 0.105795, 0.340806, 0.150702, 0.147168, 0.145755, 0.149475, 0.144724, 0.145225, 0.144936, 0.140708, 0.139006, 0.141643, 0.170424]"
Cc1c(C(=O)[O-])sc2ncn(N3CCCC(C)C3)c(=O)c12,"[-0.359802, 0.173077, -0.197778, 0.707851, -0.786332, -0.824587, 0.052053, 0.187816, -0.454738, 0.206956, -0.051437, -0.111545, -0.060686, -0.138193, -0.162519, 0.066763, -0.361, -0.096825, 0.509073, -0.614323, -0.212702, 0.124606, 0.124606, 0.124606, 0.142989, 0.079228, 0.079228, 0.080806, 0.080806, 0.07879, 0.07879, 0.054367, 0.105903, 0.105903, 0.105903, 0.081173, 0.081173]"
[NH3+]Cc1ccc(Oc2ncccc2F)c(Cl)c1,"[-0.442202, 0.003057, 0.059527, -0.129378, -0.173366, 0.193317, -0.241131, 0.282016, -0.461221, 0.109629, -0.133785, -0.145419, 0.149232, -0.120996, 0.042824, -0.079256, -0.18985, 0.397424, 0.397424, 0.397424, 0.1151, 0.1151, 0.132794, 0.15489, 0.10105, 0.133862, 0.174464, 0.15747]"
O=c1cccc2n1CC1CC2C[NH+](C2OCC(O)C(O)C2O)C1,"[-0.723641, 0.526134, -0.296726, 0.016685, -0.261332, 0.213636, -0.153797, -0.021251, -0.025194, -0.201101, -0.061889, -0.037824, -0.127314, 0.186465, -0.29403, -0.014595, 0.149881, -0.620544, 0.129765, -0.626774, 0.10687, -0.571883, -0.037497, 0.145667, 0.126816, 0.147854, 0.104418, 0.104418, 0.099009, 0.113137, 0.113137, 0.119008, 0.141198, 0.141198, 0.326037, 0.112182, 0.088311, 0.088311, 0.063582, 0.442104, 0.065544, 0.433239, 0.089137, 0.419503, 0.131075, 0.131075]"
C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1C=CCC1,"[-0.332469, -0.058041, -0.030594, -0.178778, 0.515378, -0.688754, 0.001985, -0.271321, 0.193247, -0.222091, -0.126942, 0.012509, -0.230536, -0.143708, 0.193247, -0.222091, -0.126942, -0.271321, 0.137839, -0.19783, -0.087469, -0.120278, -0.174882, 0.138248, 0.138248, 0.10171, 0.093129, 0.093129, 0.143206, 0.102103, 0.102103, 0.102103, 0.107435, 0.107435, 0.107435, 0.102103, 0.102103, 0.102103, 0.143206, 0.065908, 0.128081, 0.109761, 0.081612, 0.081612, 0.088536, 0.088536]"
Cn1cnc2cc(-c3nn(N)c(=O)c4ccccc34)ccc12,"[-0.223351, 0.00363, 0.144596, -0.575891, 0.163427, -0.194127, 0.018145, 0.158267, -0.339914, 0.203871, -0.648878, 0.437656, -0.656, -0.063665, -0.085573, -0.074557, -0.065285, -0.107536, 0.020193, -0.135205, -0.16545, 0.082373, 0.127264, 0.127264, 0.127264, 0.158763, 0.137713, 0.347654, 0.347654, 0.121017, 0.119754, 0.123681, 0.11593, 0.118719, 0.130597]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CC([NH+](C)C)C,"[1.280332, -0.951502, -0.931199, -0.901764, -0.083723, 1.278822, -0.915357, -0.939177, -0.898224, -0.514878, -0.197314, 0.164571, 0.050476, -0.19551, -0.21277, -0.359787, 0.358018, 0.063736, 0.074971, 0.093391, 0.14492, 0.017719, 0.089635, -0.045546, 0.139267, 0.008696, 0.156157, 0.039991, 0.157628, 0.02842]"
Cn1nccc1C1Nc2ccccc2C(=O)N1Cc1cccnc1,"[-0.256124, 0.205925, -0.447627, 0.010311, -0.264711, 0.025021, 0.217124, -0.45189, 0.242787, -0.214984, -0.049195, -0.147776, -0.068657, -0.172485, 0.50893, -0.651248, -0.210946, -0.059887, 0.034771, -0.070511, -0.131186, 0.099259, -0.427964, 0.047222, 0.130771, 0.130771, 0.130771, 0.128642, 0.142796, 0.100746, 0.347343, 0.137133, 0.109977, 0.1111, 0.107412, 0.108392, 0.108392, 0.115796, 0.130448, 0.092143, 0.101208]"
Clc1c(C2SCC3=[NH+]c4c(cccc4)CN23)c(Cl)ccc1,"[-0.086421, 0.120604, -0.098277, 0.06424, -0.076397, -0.276171, 0.419596, -0.326635, 0.171785, -0.009474, -0.127807, -0.097254, -0.083954, -0.178133, -0.036547, -0.117242, 0.127811, -0.095419, -0.159988, -0.039118, -0.162827, 0.124059, 0.198604, 0.182483, 0.393594, 0.134297, 0.116442, 0.118008, 0.1505, 0.117347, 0.115772, 0.141493, 0.128999, 0.146032]"
C=CCN(CCO)C(=O)N[C@H]1C[C@@H]1C1CCCCC1,"[-0.347944, -0.059958, -0.030375, -0.240149, -0.07371, 0.109847, -0.648494, 0.63442, -0.730092, -0.45489, 0.117523, -0.315811, -0.080539, 0.019709, -0.155509, -0.125019, -0.120483, -0.125019, -0.155509, 0.140104, 0.140104, 0.108362, 0.103395, 0.103395, 0.082063, 0.082063, 0.058022, 0.058022, 0.449543, 0.33017, 0.072552, 0.122407, 0.122407, 0.097634, 0.05627, 0.068889, 0.068889, 0.063697, 0.063697, 0.062573, 0.062573, 0.063697, 0.063697, 0.068889, 0.068889]"
O=C(NC1CC1)c1c(-c2ccccc2)nc2sccn2c1=O,"[-0.675898, 0.578879, -0.397899, 0.152964, -0.261135, -0.261135, -0.321676, 0.279309, 0.016779, -0.119193, -0.091422, -0.091843, -0.091422, -0.119193, -0.495336, 0.300052, 0.125096, -0.196446, -0.001591, -0.104109, 0.529755, -0.624747, 0.349861, 0.079198, 0.124054, 0.124054, 0.124054, 0.124054, 0.113616, 0.112923, 0.109447, 0.112923, 0.113616, 0.214428, 0.167984]"
[O-]C(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])[C@@H]1C,"[-0.829984, 0.703538, -0.821002, -0.075765, -0.199228, 0.156668, -0.379834, 0.200238, -0.13196, -0.327287, -0.156315, -0.316715, 0.059965, -0.443961, 0.656024, -0.669668, -0.486822, 0.119077, -0.453912, 0.012802, -0.362559, 0.127111, 0.079618, 0.04261, 0.076516, 0.078222, 0.102134, 0.098979, 0.102893, 0.080063, 0.082659, 0.103413, 0.101498, 0.102433, 0.087192, 0.328564, 0.150119, 0.166758, 0.158765, 0.106932, 0.390972, 0.345233, 0.398089, 0.084131, 0.121698, 0.116314, 0.113783]"
Nc1nc(=O)n(-c2cccc(F)c2)cc1I,"[-0.603016, 0.512564, -0.670987, 0.664318, -0.70793, -0.117187, 0.199774, -0.203001, -0.041687, -0.244408, 0.313815, -0.16374, -0.30052, 0.076043, -0.195055, -0.036212, 0.383201, 0.383201, 0.140787, 0.1224, 0.151895, 0.171898, 0.163847]"
Clc1sc(Cl)c2c1/C(=N/O)[C@H]1OC(=O)N[C@@H]21,"[-0.034204, 0.038871, 0.081258, 0.01457, -0.024553, -0.065368, -0.080261, 0.128786, -0.177928, -0.406447, 0.125705, -0.350637, 0.759246, -0.70499, -0.479284, 0.122587, 0.455791, 0.109169, 0.385815, 0.101874]"
COCC1CCC[NH+]1C1C(C[NH3+])OC(CO)C1O,"[-0.131026, -0.281385, -0.002674, 0.093295, -0.175107, -0.134374, -0.04887, -0.058591, -0.020335, 0.112762, -0.023787, -0.418919, -0.340054, 0.087931, 0.06646, -0.62093, 0.159347, -0.596405, 0.096439, 0.096439, 0.096439, 0.07262, 0.07262, 0.109542, 0.097924, 0.097924, 0.091864, 0.091864, 0.124337, 0.124337, 0.340519, 0.131706, 0.103055, 0.117137, 0.117137, 0.393356, 0.393356, 0.393356, 0.055446, 0.072651, 0.072651, 0.434364, 0.097058, 0.438522]"
Cc1cc(C)c2c(c1)OC([NH+]1CCOCC1)C(C)(C)C2O,"[-0.372674, 0.18113, -0.257317, 0.15798, -0.377752, -0.169625, 0.225327, -0.285091, -0.288269, 0.200803, -0.054599, -0.091449, 0.03727, -0.338324, 0.03727, -0.091449, 0.097052, -0.39565, -0.39565, 0.215917, -0.566634, 0.11961, 0.11961, 0.11961, 0.114004, 0.120825, 0.120825, 0.120825, 0.142229, 0.102667, 0.318667, 0.138713, 0.138713, 0.092405, 0.092405, 0.092405, 0.092405, 0.138713, 0.138713, 0.123835, 0.123835, 0.123835, 0.123835, 0.123835, 0.123835, 0.049641, 0.415743]"
COC(=O)C1([NH+]2CC[NH2+]CC2)C[NH+]2CCC1CC2,"[-0.140911, -0.205696, 0.543835, -0.508559, 0.041618, -0.049627, -0.092567, -0.041955, -0.191947, -0.041955, -0.092567, -0.143188, 0.047566, -0.043598, -0.178225, -0.051703, -0.178225, -0.043598, 0.126462, 0.126462, 0.126462, 0.316024, 0.151569, 0.151569, 0.144145, 0.144145, 0.381026, 0.381026, 0.144145, 0.144145, 0.151569, 0.151569, 0.162873, 0.162873, 0.355085, 0.119045, 0.119045, 0.111289, 0.111289, 0.128821, 0.111289, 0.111289, 0.119045, 0.119045]"
CC1(c2ccccc2OCC2CCCO2)NC(=O)c2ccccc2N1,"[-0.446845, 0.436871, -0.124831, -0.100449, -0.143838, -0.066528, -0.239287, 0.231319, -0.218178, -0.015613, 0.171654, -0.190152, -0.1476, 0.07667, -0.380411, -0.464883, 0.581344, -0.734832, -0.194559, -0.072305, -0.16421, -0.053075, -0.228194, 0.263649, -0.433917, 0.123932, 0.123932, 0.123932, 0.10559, 0.106678, 0.111151, 0.123751, 0.086253, 0.086253, 0.052153, 0.092304, 0.092304, 0.083837, 0.083837, 0.053571, 0.053571, 0.355202, 0.10429, 0.107595, 0.10987, 0.130824, 0.347372]"
CCC(C)Oc1cc(C(=O)N2CCC(C)C(O)C2)ccn1,"[-0.320751, -0.143098, 0.254938, -0.40513, -0.315066, 0.448692, -0.280251, 0.038062, 0.498671, -0.67968, -0.12246, -0.028369, -0.178013, 0.020403, -0.368707, 0.214895, -0.649364, -0.105085, -0.224225, 0.129966, -0.470242, 0.102369, 0.100376, 0.104031, 0.081535, 0.082599, 0.037997, 0.125209, 0.113242, 0.126732, 0.161694, 0.070283, 0.085269, 0.103008, 0.086502, 0.065433, 0.10813, 0.105522, 0.110019, 0.043649, 0.440369, 0.102342, 0.08826, 0.143898, 0.096347]"
[PH]([O-])(=O)OCC1OC(n2c(=O)[nH]c(=O)c(C)c2)CO1,"[1.185253, -0.889852, -0.894245, -0.433526, -0.018674, 0.323139, -0.355262, 0.265091, -0.202248, 0.648832, -0.619372, -0.47833, 0.54408, -0.580651, -0.080583, -0.343926, 0.031243, -0.032044, -0.316642, -0.130663, 0.086374, 0.086374, 0.066214, 0.076498, 0.365528, 0.122582, 0.122582, 0.122582, 0.133562, 0.098043, 0.098043]"
CC(=O)Nc1ccccc1C(c1ccc(C)o1)c1ccc(C)o1,"[-0.492408, 0.676431, -0.689821, -0.437417, 0.17879, -0.18037, -0.091998, -0.104708, -0.131798, 0.00625, -0.133143, 0.188837, -0.253519, -0.28743, 0.282843, -0.407483, -0.223709, 0.190437, -0.246857, -0.28852, 0.282637, -0.406906, -0.23293, 0.157776, 0.157776, 0.157776, 0.345167, 0.12308, 0.111314, 0.110564, 0.107063, 0.120363, 0.148747, 0.153091, 0.134706, 0.134706, 0.134706, 0.148747, 0.153091, 0.134706, 0.134706, 0.134706]"
S1(=O)(=O)N(Cc2sccc2)Cc2n(cnc2)[C@@H]1CC(C)C,"[1.128134, -0.601169, -0.601169, -0.299446, -0.033618, 0.004743, 0.059091, -0.198881, -0.117665, -0.178751, -0.061259, 0.082124, -0.046966, 0.113581, -0.509838, -0.080366, -0.044466, -0.216575, 0.137859, -0.366802, -0.366802, 0.106448, 0.106448, 0.16249, 0.127182, 0.138595, 0.108184, 0.108184, 0.145229, 0.141703, 0.168653, 0.094451, 0.094451, 0.040376, 0.109308, 0.109308, 0.109308, 0.109308, 0.109308, 0.109308]"
FC(F)(F)C1=NN=C(c2cc3c(cc2)cccc3)NN1,"[-0.241248, 0.72375, -0.241174, -0.231334, 0.141855, -0.298869, -0.424656, 0.364627, -0.018376, -0.137279, 0.068328, 0.071144, -0.133361, -0.126002, -0.147893, -0.088685, -0.095402, -0.136596, -0.269021, -0.274078, 0.111326, 0.122845, 0.134037, 0.117758, 0.113414, 0.112856, 0.117285, 0.332779, 0.331971]"
Cc1cccc(-n2c(C)nnc2S(=O)(=O)Cc2c(C)noc2C)c1,"[-0.37529, 0.176157, -0.151156, -0.073148, -0.153046, 0.150338, -0.086843, 0.390199, -0.438629, -0.361894, -0.278808, 0.044225, 1.098143, -0.603495, -0.603495, -0.310403, -0.153396, 0.252921, -0.38518, -0.367001, -0.073743, 0.281892, -0.419957, -0.219436, 0.122328, 0.122328, 0.122328, 0.11691, 0.116152, 0.137038, 0.166524, 0.166524, 0.166524, 0.20075, 0.20075, 0.145087, 0.145087, 0.145087, 0.151872, 0.151872, 0.151872, 0.132011]"
CCCn1cc(-c2cn(C3C[NH+](C(C)C)CC3O)nn2)c(C)n1,"[-0.323369, -0.100222, -0.056703, 0.193817, -0.120369, -0.130261, 0.140569, -0.157516, 0.127274, 0.005579, -0.102366, -0.039582, 0.210169, -0.393967, -0.393967, -0.113027, 0.213903, -0.615846, -0.162304, -0.312608, 0.236398, -0.381366, -0.502945, 0.104033, 0.104033, 0.104033, 0.078362, 0.078362, 0.093877, 0.093877, 0.167819, 0.189717, 0.148963, 0.144782, 0.144782, 0.291787, 0.094648, 0.129239, 0.129239, 0.129239, 0.129239, 0.129239, 0.129239, 0.13459, 0.13459, 0.065393, 0.448923, 0.126902, 0.126902, 0.126902]"
S1C(=O)N=C(Nc2cc(C)ccc2)[C@H]1CC(=O)OC,"[-0.188018, 0.56708, -0.585009, -0.622711, 0.47728, -0.328888, 0.213982, -0.246604, 0.178412, -0.37723, -0.167446, -0.070256, -0.200441, -0.063607, -0.324732, 0.661277, -0.587069, -0.259202, -0.125054, 0.383194, 0.142602, 0.123566, 0.120776, 0.121251, 0.114293, 0.115225, 0.145952, 0.127437, 0.155989, 0.160275, 0.108505, 0.108437, 0.120731]"
CCOC(=O)CNC(=O)Sc1ccc(Cl)cc1,"[-0.368395, 0.125973, -0.295386, 0.627167, -0.578389, -0.124814, -0.371267, 0.530234, -0.61006, -0.18064, 0.068937, -0.103599, -0.155062, 0.164632, -0.14267, -0.15341, -0.102436, 0.120916, 0.120916, 0.120916, 0.072462, 0.072462, 0.135588, 0.135588, 0.338959, 0.130967, 0.144721, 0.144721, 0.130967]"
COC(=O)c1c(-c2c(C)c(C)cc(C)c2C)noc1N,"[-0.131191, -0.22694, 0.632418, -0.647646, -0.406028, 0.235242, -0.087119, 0.061601, -0.362754, 0.095612, -0.362345, -0.230853, 0.095612, -0.362345, 0.061601, -0.362754, -0.374655, -0.128052, 0.492648, -0.621828, 0.10854, 0.10854, 0.10854, 0.117594, 0.117594, 0.117594, 0.11588, 0.11588, 0.11588, 0.108127, 0.11588, 0.11588, 0.11588, 0.117594, 0.117594, 0.117594, 0.397591, 0.397591]"
CCC(C)N(Cc1cccnc1)C(=O)c1ccc(F)c(O)c1,"[-0.31606, -0.139817, 0.154884, -0.384436, -0.176368, -0.061945, 0.043817, -0.074379, -0.131237, 0.099029, -0.426817, 0.049003, 0.497862, -0.667039, -0.040216, -0.124573, -0.198314, 0.157938, -0.143581, 0.224403, -0.520116, -0.22663, 0.10258, 0.10258, 0.10258, 0.071222, 0.071222, 0.055281, 0.121595, 0.121595, 0.121595, 0.102745, 0.102745, 0.115855, 0.12799, 0.095586, 0.098671, 0.124578, 0.156325, 0.457209, 0.15264]"
COC(=O)C(c1ccccc1)[NH+]1CCC=C(c2nnn[n-]2)C1,"[-0.132346, -0.227271, 0.577388, -0.547809, -0.09528, 0.042937, -0.13735, -0.082483, -0.092662, -0.082483, -0.13735, -0.018903, -0.044713, -0.141918, -0.098274, -0.019415, 0.293129, -0.408614, -0.246799, -0.246799, -0.408614, -0.066159, 0.120441, 0.120441, 0.120441, 0.173728, 0.130168, 0.113886, 0.114578, 0.113886, 0.130168, 0.324113, 0.129678, 0.129678, 0.11534, 0.11534, 0.115372, 0.127264, 0.127264]"
CC1=NC(c2cccc(Br)c2)C(N)=N1,"[-0.432068, 0.516304, -0.657408, 0.0269, 0.086865, -0.150343, -0.061573, -0.153219, 0.122848, -0.144784, -0.192489, 0.483457, -0.604566, -0.704573, 0.14725, 0.14725, 0.14725, 0.124953, 0.122024, 0.11591, 0.132581, 0.135488, 0.395971, 0.395971]"
C[NH+]1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1,"[-0.246653, 0.039548, -0.037208, -0.200968, 0.085425, -0.111995, 0.337657, -0.4849, 0.259384, -0.229118, -0.075199, 0.04871, -0.34312, 0.04871, -0.075199, -0.05121, 0.09428, -0.286789, -0.37412, 0.258089, -0.046023, -0.065696, 0.14746, 0.14746, 0.14746, 0.346099, 0.131346, 0.131346, 0.135026, 0.135026, 0.093644, 0.093644, 0.075586, 0.075586, 0.075586, 0.075586, 0.093644, 0.093644, 0.170183, 0.144032, 0.144032]"
CC(C)C(c1cccs1)n1ncc(Cl)c1N,"[-0.359346, 0.083959, -0.359346, 0.045548, -0.016588, -0.170758, -0.123741, -0.203289, 0.055764, 0.033497, -0.369777, -0.078286, -0.100099, -0.098287, 0.265354, -0.694433, 0.104615, 0.104615, 0.104615, 0.056766, 0.104615, 0.104615, 0.104615, 0.106813, 0.133979, 0.127599, 0.160677, 0.1459, 0.365203, 0.365203]"
S(C(C)(C)C)CC(=O)Nc1c(F)ccc(-n2nnnc2C2CC2)c1,"[-0.253638, 0.292952, -0.392016, -0.392016, -0.392016, -0.285594, 0.612695, -0.645715, -0.398771, 0.143441, 0.213276, -0.129162, -0.195985, -0.139117, 0.133173, 0.065596, -0.161746, -0.121622, -0.379229, 0.292335, -0.101449, -0.211033, -0.211033, -0.227436, 0.120064, 0.120064, 0.120064, 0.120064, 0.120064, 0.120064, 0.120064, 0.120064, 0.120064, 0.156812, 0.156812, 0.370639, 0.165806, 0.151311, 0.134602, 0.124916, 0.124916, 0.124916, 0.124916, 0.167885]"
Cc1cc2ncn(C(=O)N3CCOCC3)c2cc1C,"[-0.363932, 0.094254, -0.225497, 0.148589, -0.513175, 0.174903, -0.163001, 0.602159, -0.632344, -0.172995, -0.066658, 0.050884, -0.356509, 0.049664, -0.078966, 0.104033, -0.241308, 0.110774, -0.36452, 0.117815, 0.117815, 0.117815, 0.12877, 0.147337, 0.103998, 0.103998, 0.078156, 0.078156, 0.078156, 0.078156, 0.103998, 0.103998, 0.12819, 0.119095, 0.119095, 0.119095]"
O=C(OCC)C1=NO[C@]2(C1)C[C@@H]1[N+](C)(C)[C@H](C2)CC1,"[-0.580144, 0.585514, -0.291209, 0.123739, -0.362542, 0.075441, -0.188344, -0.155264, 0.31235, -0.287437, -0.288149, 0.113322, 0.168394, -0.278556, -0.278011, 0.115312, -0.288566, -0.195155, -0.186582, 0.07839, 0.076081, 0.118953, 0.122187, 0.11878, 0.14725, 0.138675, 0.139749, 0.120754, 0.111444, 0.147863, 0.156076, 0.156095, 0.150921, 0.153235, 0.153737, 0.110002, 0.141789, 0.118679, 0.116291, 0.099945, 0.098138, 0.110853]"
[NH3+]CC(=O)c1nsc2ccc(Br)cc12,"[-0.433095, -0.099314, 0.429417, -0.436311, 0.096833, -0.355603, 0.206746, -0.002164, -0.105533, -0.113465, 0.113349, -0.126257, -0.158154, 0.020365, 0.406686, 0.406686, 0.406686, 0.155667, 0.155667, 0.153284, 0.14285, 0.135659]"
O=C([O-])c1ccc2[nH]c(-c3cccnc3F)nc2c1,"[-0.832694, 0.693123, -0.827054, -0.082766, -0.101756, -0.18994, 0.165294, -0.332575, 0.3632, -0.15544, -0.028865, -0.16394, 0.140868, -0.480422, 0.441127, -0.167292, -0.575034, 0.145141, -0.159892, 0.108215, 0.13748, 0.378352, 0.15331, 0.138761, 0.107073, 0.125726]"
O=C1N(c2c(N(C)C)cc(OC)c(C(C)(C)C)c2)CCC(=O)N1,"[-0.684301, 0.666519, -0.224477, 0.055719, 0.127585, -0.114289, -0.212904, -0.224308, -0.33082, 0.236203, -0.177451, -0.13955, -0.059177, 0.255343, -0.385551, -0.384045, -0.386715, -0.206248, 0.006927, -0.309616, 0.657142, -0.658568, -0.493098, 0.087365, 0.102684, 0.094147, 0.104895, 0.088689, 0.109438, 0.132502, 0.104122, 0.10419, 0.111713, 0.105371, 0.104036, 0.10248, 0.108272, 0.112525, 0.108795, 0.105836, 0.10565, 0.103532, 0.120812, 0.068953, 0.104743, 0.150336, 0.149224, 0.39537]"
COc1c(F)ccc(F)c1C(=O)Nc1cccc(CC(=O)[O-])c1,"[-0.127995, -0.181548, 0.150791, 0.158465, -0.143843, -0.173912, -0.233092, 0.278928, -0.14916, -0.278178, 0.597044, -0.633527, -0.409969, 0.249258, -0.211221, -0.07073, -0.172502, 0.144814, -0.316055, 0.750915, -0.841502, -0.847115, -0.254538, 0.106422, 0.106422, 0.106422, 0.162502, 0.158624, 0.361486, 0.135692, 0.107646, 0.108059, 0.116647, 0.116647, 0.128103]"
FC(F)(F)C1=NC(C(F)(F)F)NC(c2ccccc2)=N1,"[-0.237163, 0.713074, -0.237163, -0.237163, 0.258713, -0.456628, 0.123918, 0.706627, -0.239345, -0.239345, -0.239345, -0.383642, 0.460617, -0.027815, -0.107179, -0.091201, -0.075168, -0.091201, -0.107179, -0.578031, 0.126141, 0.364273, 0.124119, 0.115818, 0.114331, 0.115818, 0.124119]"
[O-][N+](=O)OCC(C(=O)N1CCN(c2ccccc2)CC1)(C)C,"[-0.407771, 0.725688, -0.37807, -0.185046, -0.010519, 0.114239, 0.47467, -0.662073, -0.146379, -0.044832, -0.044168, -0.205213, 0.180208, -0.217094, -0.081572, -0.15192, -0.081572, -0.217094, -0.044168, -0.044832, -0.390062, -0.390062, 0.094905, 0.094905, 0.093174, 0.093174, 0.084726, 0.084726, 0.117511, 0.105371, 0.102351, 0.105371, 0.117511, 0.084726, 0.084726, 0.093174, 0.093174, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353, 0.126353]"
CC1(C(=O)Nn2cnc3ccccc3c2=O)Cc2ccccc2C(=O)O1,"[-0.431312, 0.248169, 0.50766, -0.562653, -0.338594, 0.01414, 0.196817, -0.478646, 0.237629, -0.164413, -0.048696, -0.099326, -0.077479, -0.130335, 0.482651, -0.582226, -0.28644, 0.136659, -0.151809, -0.048896, -0.106241, -0.065259, -0.14531, 0.632559, -0.625646, -0.340923, 0.147221, 0.147221, 0.147221, 0.353571, 0.152983, 0.129542, 0.122225, 0.123888, 0.118718, 0.145795, 0.145795, 0.131709, 0.120387, 0.122072, 0.119573]"
Nc1nc2oc3cc(=O)c4ccccc4c-3nc2c(=O)[nH]1,"[-0.639036, 0.653501, -0.619476, 0.424127, -0.163258, 0.245242, -0.357298, 0.458562, -0.623217, -0.075169, -0.094158, -0.0853, -0.070684, -0.115813, 0.023213, 0.118344, -0.271964, -0.127584, 0.565505, -0.651023, -0.47041, 0.412944, 0.412944, 0.175536, 0.111759, 0.118077, 0.118066, 0.10927, 0.417297]"
Cc1cccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1C,"[-0.37016, 0.109941, -0.203058, -0.09911, -0.22835, 0.190791, -0.446085, 0.695777, -0.634439, -0.429082, 0.002795, 0.018851, -0.359687, 0.713219, -0.724705, -0.465487, 0.534269, -0.63107, -0.007727, -0.363991, 0.11785, 0.11785, 0.11785, 0.105512, 0.108453, 0.114986, 0.338039, 0.355694, 0.146652, 0.394617, 0.407228, 0.124192, 0.124192, 0.124192]"
Cc1cc(NC(=O)C(C)On2nnc3ccc(Cl)cc23)no1,"[-0.421877, 0.340273, -0.409862, 0.390055, -0.413163, 0.570706, -0.604042, 0.086784, -0.391547, -0.214107, 0.166226, -0.140249, -0.259919, 0.106262, -0.097322, -0.161265, 0.173554, -0.119126, -0.216481, 0.071657, -0.420493, -0.094238, 0.151098, 0.154447, 0.150416, 0.209678, 0.388182, 0.130653, 0.129381, 0.138154, 0.146062, 0.148443, 0.144232, 0.167428]"
CCn1cnnc1C1CCN(C(=O)C2CC2c2ccc(C)s2)CC1,"[-0.351687, 0.016088, -0.027036, 0.096736, -0.396201, -0.404761, 0.264197, -0.050887, -0.176045, -0.029135, -0.162115, 0.533751, -0.675898, -0.180672, -0.225778, -0.035611, 0.015589, -0.184229, -0.212771, 0.093836, -0.360431, -0.03166, -0.029135, -0.176045, 0.118487, 0.118487, 0.118487, 0.100333, 0.100333, 0.168789, 0.092587, 0.095122, 0.095122, 0.090063, 0.090063, 0.129539, 0.129614, 0.129614, 0.097867, 0.13191, 0.13302, 0.126698, 0.126698, 0.126698, 0.090063, 0.090063, 0.095122, 0.095122]"
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C1COCC[NH+]1C,"[-0.227241, -0.078728, -0.165516, 0.417091, -0.502334, 0.262032, -0.186911, -0.130127, 0.131717, -0.24359, 0.585101, -0.666159, -0.383097, 0.453656, -0.614962, -0.073892, 0.013262, -0.306667, 0.030196, -0.084682, 0.031645, -0.255039, 0.12864, 0.12864, 0.12864, 0.149624, 0.149624, 0.158118, 0.186824, 0.35179, 0.14774, 0.105296, 0.105296, 0.095134, 0.095134, 0.137045, 0.137045, 0.325684, 0.154658, 0.154658, 0.154658]"
CC1C(NC(=O)C([NH3+])c2ccccc2)C(=O)N1S(=O)(=O)[O-],"[-0.393445, 0.16275, -0.001239, -0.383975, 0.53189, -0.614592, 0.015102, -0.455402, 0.037688, -0.145954, -0.087114, -0.098718, -0.087114, -0.145954, 0.534773, -0.589845, -0.390888, 1.420811, -0.749065, -0.749065, -0.717486, 0.132235, 0.132235, 0.132235, 0.080188, 0.133971, 0.344074, 0.150024, 0.404816, 0.404816, 0.404816, 0.124908, 0.112693, 0.112234, 0.112693, 0.124908]"
COC1(OC)[C@@]2(Cl)[C@H]3C[C@]1(Cl)[C@]1(Cl)[C@@]3(C)O[C@]21Cl,"[-0.119791, -0.301365, 0.326392, -0.301365, -0.119791, -0.011383, -0.089047, -0.099279, -0.221331, 0.067587, -0.119168, -0.021864, -0.072575, 0.304967, -0.408125, -0.406511, 0.224029, -0.072673, 0.10161, 0.10161, 0.10161, 0.10161, 0.10161, 0.10161, 0.139562, 0.125225, 0.125225, 0.147207, 0.147207, 0.147207]"
COC(=O)c1c(C(=O)OC)c2ccncn2c1Cl,"[-0.13148, -0.249528, 0.636559, -0.586945, -0.162494, -0.217799, 0.60911, -0.608426, -0.235776, -0.131148, 0.194187, -0.20001, 0.101315, -0.405598, 0.211517, -0.036206, 0.139378, -0.036295, 0.115978, 0.115978, 0.115978, 0.115978, 0.115978, 0.115978, 0.158949, 0.114231, 0.140587]"
CN(C)c1nc(N)c(C(=O)[O-])n1Cc1ccccc1,"[-0.212492, -0.184835, -0.212492, 0.385871, -0.664816, 0.378673, -0.71559, -0.224439, 0.670856, -0.797677, -0.820042, -0.051664, -0.063401, 0.083563, -0.144114, -0.096149, -0.10697, -0.096149, -0.144114, 0.099993, 0.099993, 0.099993, 0.099993, 0.099993, 0.099993, 0.348328, 0.348328, 0.095997, 0.095997, 0.106389, 0.105122, 0.104355, 0.105122, 0.106389]"
[NH3+]C(c1cc(F)ccc1F)C1Cc2ccccc2O1,"[-0.447646, 0.095933, -0.062085, -0.260338, 0.292256, -0.167631, -0.192017, -0.194515, 0.237179, -0.153202, 0.151616, -0.220701, 0.001379, -0.132192, -0.142654, -0.086986, -0.225311, 0.215068, -0.293137, 0.3943, 0.3943, 0.3943, 0.122018, 0.177389, 0.159581, 0.160524, 0.08401, 0.114644, 0.114644, 0.119999, 0.105197, 0.108756, 0.13532]"
CC(COC(F)(F)F)NC(=O)c1cncc(Br)c1,"[-0.391482, 0.202295, 0.020564, -0.406174, 0.960785, -0.270017, -0.270017, -0.270017, -0.41822, 0.553679, -0.670215, -0.069402, 0.094594, -0.365557, 0.064785, 0.07383, -0.103733, -0.102994, 0.122197, 0.122197, 0.122197, 0.069441, 0.094713, 0.094713, 0.344645, 0.104763, 0.121977, 0.170452]"
CC1Cc2c(cccc2N(C)C2CC[NH+](C)CC2)C[NH2+]1,"[-0.400539, 0.214438, -0.230355, -0.013915, 0.029325, -0.159669, -0.089361, -0.180141, 0.126369, -0.206019, -0.218126, 0.124864, -0.218409, -0.034471, 0.03593, -0.249901, -0.034471, -0.218409, -0.038493, -0.215278, 0.127302, 0.127302, 0.127302, 0.077599, 0.108775, 0.108775, 0.114622, 0.110778, 0.118156, 0.097797, 0.097797, 0.097797, 0.055901, 0.106038, 0.106038, 0.113654, 0.113654, 0.337357, 0.142303, 0.142303, 0.142303, 0.113654, 0.113654, 0.106038, 0.106038, 0.118155, 0.118155, 0.363692, 0.363692]"
[O-]C(=O)C(c1c(=O)c2c(oc1)cccc2)c1c(=O)c2c(oc1)cccc2,"[-0.777469, 0.703498, -0.823803, -0.113853, -0.126472, 0.421929, -0.601157, -0.141645, 0.247111, -0.145565, 0.112199, -0.200991, -0.048949, -0.110149, -0.076934, -0.127562, 0.419324, -0.597806, -0.13813, 0.246777, -0.145497, 0.10533, -0.205966, -0.045571, -0.110999, -0.075723, 0.083683, 0.127552, 0.147141, 0.121028, 0.120323, 0.11625, 0.13723, 0.151978, 0.117412, 0.1209, 0.114577]"
O(c1c(OC)cc(CCC2c3c(N)nc(N)nc3CC2)cc1OC)C,"[-0.230951, 0.001258, 0.185778, -0.22489, -0.126745, -0.307719, 0.145186, -0.159483, -0.159517, 0.035271, -0.236737, 0.477011, -0.662357, -0.690415, 0.629974, -0.725072, -0.683634, 0.30234, -0.19767, -0.147027, -0.311698, 0.175271, -0.243897, -0.124347, -0.143742, 0.098292, 0.100594, 0.104404, 0.124428, 0.086323, 0.088344, 0.071665, 0.080538, 0.054372, 0.373192, 0.376763, 0.379075, 0.378654, 0.100919, 0.10039, 0.080785, 0.078402, 0.132265, 0.092327, 0.103676, 0.103981, 0.101382, 0.099045, 0.113995]"
[O-][n+]1onc(C[NH2+]CCC[NH+]2CCOCC2)c1C,"[-0.477889, 0.383598, -0.0366, -0.250298, 0.128993, -0.067401, -0.171203, 0.003725, -0.190276, -0.038408, 0.002524, -0.092831, 0.033487, -0.336331, 0.034832, -0.095704, 0.086766, -0.373682, 0.172251, 0.163933, 0.359307, 0.360377, 0.11684, 0.114832, 0.122716, 0.111336, 0.12331, 0.118446, 0.329326, 0.136907, 0.127576, 0.103243, 0.078856, 0.103438, 0.079437, 0.133097, 0.13282, 0.151785, 0.151026, 0.165839]"
Cc1ccc(C(=O)Nc2nc(-c3c(F)cccc3F)n[nH]2)c(=O)[nH]1,"[-0.427139, 0.367059, -0.277877, 0.017067, -0.263449, 0.595727, -0.586024, -0.450037, 0.512237, -0.61517, 0.348247, -0.237605, 0.301382, -0.146383, -0.259638, -0.015746, -0.25773, 0.298896, -0.144908, -0.389056, -0.185055, 0.558569, -0.711803, -0.352586, 0.150101, 0.150101, 0.150101, 0.145597, 0.146229, 0.385511, 0.156862, 0.128308, 0.156862, 0.368273, 0.383078]"
CC(C)[NH+]1CCCCC(C(=O)[O-])C1C(F)(F)F,"[-0.40284, 0.201039, -0.40284, -0.067615, -0.030451, -0.150774, -0.116415, -0.143132, -0.162318, 0.700502, -0.798774, -0.824062, -0.100887, 0.726197, -0.22821, -0.22821, -0.22821, 0.13691, 0.13691, 0.13691, 0.07798, 0.13691, 0.13691, 0.13691, 0.312793, 0.123538, 0.123538, 0.099112, 0.099112, 0.075371, 0.075371, 0.094609, 0.094609, 0.11493, 0.144573]"
S(c1cc2c(ncn(/C(=C/C([O-])=O)C)c2=O)cc1)C,"[-0.125525, 0.063283, -0.112223, -0.124208, 0.237031, -0.48138, 0.228092, -0.137839, 0.270028, -0.401478, 0.770108, -0.836942, -0.820787, -0.394164, 0.511873, -0.573782, -0.150054, -0.091665, -0.347689, 0.11389, 0.132404, 0.171573, 0.135156, 0.135803, 0.130131, 0.133531, 0.134243, 0.137989, 0.135225, 0.157377]"
CC1(CNC(=O)c2nccnc2C2CC[NH2+]CC2)CCCO1,"[-0.427765, 0.32224, -0.071066, -0.369905, 0.519624, -0.628034, 0.03671, -0.310939, 0.05371, 0.069166, -0.327779, 0.20005, -0.036432, -0.18097, 0.002804, -0.210088, 0.002804, -0.18097, -0.212946, -0.152091, 0.07739, -0.36513, 0.125362, 0.125362, 0.125362, 0.089132, 0.089132, 0.303262, 0.115641, 0.114219, 0.081596, 0.096047, 0.096047, 0.100363, 0.100363, 0.380071, 0.380071, 0.100363, 0.100363, 0.096047, 0.096047, 0.098885, 0.098885, 0.083877, 0.083877, 0.054621, 0.054621]"
CN1c2ccccc2SC12COc1ccccc1O2,"[-0.210027, -0.17221, 0.148347, -0.202196, -0.098539, -0.139341, -0.130037, -0.019931, -0.131739, 0.323373, -0.064849, -0.238956, 0.138312, -0.19048, -0.111193, -0.107275, -0.1901, 0.153467, -0.311974, 0.119343, 0.119343, 0.119343, 0.1235, 0.105513, 0.1086, 0.123679, 0.120021, 0.120021, 0.137526, 0.110688, 0.110688, 0.137086]"
O=C(CC1(C(=O)[O-])Cc2ccccc2C1)Nc1ccc2cn[nH]c2c1,"[-0.576165, 0.603367, -0.317931, 0.056614, 0.689742, -0.824129, -0.819879, -0.213593, 0.061867, -0.162172, -0.121348, -0.121348, -0.162172, 0.061867, -0.213593, -0.435265, 0.267549, -0.228798, -0.09833, -0.052389, -0.047621, -0.37086, -0.156458, 0.180852, -0.313841, 0.130477, 0.130477, 0.090258, 0.090258, 0.114034, 0.103579, 0.103579, 0.114034, 0.090258, 0.090258, 0.363807, 0.115659, 0.120206, 0.135053, 0.362939, 0.159161]"
COc1ccc(Cc2cc(C(=O)n3ccnc3)oc2C)cc1,"[-0.123629, -0.257316, 0.255637, -0.228294, -0.127448, 0.070495, -0.177205, -0.022646, -0.200605, 0.032594, 0.481228, -0.582298, -0.061772, -0.09724, -0.019813, -0.482082, 0.139807, -0.168448, 0.287886, -0.41352, -0.127448, -0.228294, 0.103852, 0.103852, 0.103852, 0.127059, 0.11235, 0.104447, 0.104447, 0.182372, 0.142276, 0.133554, 0.144413, 0.149509, 0.149509, 0.149509, 0.11235, 0.127059]"
P1([O-])(=O)C(Cc2ccccc2)NC(=O)NC1Cc1ccccc1,"[0.973266, -0.756632, -0.788084, -0.040588, -0.190932, 0.126469, -0.145436, -0.090604, -0.122089, -0.09046, -0.151572, -0.450878, 0.676076, -0.659918, -0.454713, -0.046142, -0.198593, 0.125817, -0.139692, -0.091153, -0.121869, -0.090266, -0.153167, 0.045208, 0.10095, 0.090518, 0.104872, 0.081417, 0.079477, 0.082125, 0.093357, 0.265589, 0.25835, 0.041297, 0.101465, 0.094423, 0.103359, 0.080375, 0.079703, 0.081515, 0.097158]"
CCC1c2ccc(C)n2CC[NH+]1Cc1cnc(C)n1C,"[-0.316574, -0.123697, 0.059979, 0.04176, -0.249236, -0.320483, 0.181138, -0.392461, -0.053281, -0.05718, -0.062941, -0.040328, -0.114871, 0.041441, -0.068938, -0.591739, 0.355219, -0.426522, -0.010876, -0.240423, 0.106915, 0.106915, 0.106915, 0.0947, 0.0947, 0.116822, 0.136288, 0.140302, 0.130008, 0.130008, 0.130008, 0.123659, 0.123659, 0.123742, 0.123742, 0.322332, 0.145732, 0.145732, 0.142255, 0.146743, 0.146743, 0.146743, 0.135117, 0.135117, 0.135117]"
O=C(C(c1ccc2c(c1)OCO2)C1CC1)N1CC[NH2+]CC1,"[-0.640039, 0.510875, -0.147401, 0.079365, -0.155661, -0.19123, 0.152952, 0.169817, -0.254559, -0.276929, 0.224267, -0.277589, -0.011217, -0.23845, -0.23845, -0.181707, -0.060862, -0.024199, -0.178523, -0.024199, -0.060862, 0.111188, 0.112597, 0.145737, 0.156526, 0.090501, 0.090501, 0.079752, 0.10978, 0.10978, 0.10978, 0.10978, 0.107911, 0.107911, 0.108581, 0.108581, 0.366356, 0.366356, 0.108581, 0.108581, 0.107911, 0.107911]"
[NH3+]CCNS(=O)(=O)c1cc(Br)cs1,"[-0.447499, 0.031642, 0.003433, -0.553142, 1.218937, -0.629107, -0.629107, -0.223713, -0.120609, 0.09485, -0.08824, -0.206831, 0.199304, 0.401233, 0.401233, 0.401233, 0.09896, 0.09896, 0.089546, 0.089546, 0.38322, 0.171689, 0.214462]"
OCC1[NH2+]CCc2cc(Cl)cc(Br)c21,"[-0.60663, 0.063616, 0.100661, -0.215319, 0.010092, -0.203613, 0.108993, -0.221002, 0.180664, -0.121979, -0.225293, 0.092643, -0.09385, -0.059962, 0.439526, 0.071931, 0.071931, 0.118628, 0.364121, 0.364121, 0.109651, 0.109651, 0.121541, 0.121541, 0.145717, 0.152618]"
O=C1C(=CN(CC[NH+]2CC[NH2+]CC2)C)C(=O)CC(C)(C)C1,"[-0.664052, 0.495509, -0.329725, 0.114071, 0.101492, -0.107564, -0.083178, 0.001291, -0.087182, -0.04097, -0.196019, -0.037978, -0.085759, -0.245524, 0.478606, -0.630851, -0.312326, 0.256965, -0.388865, -0.390755, -0.317302, 0.131669, 0.133228, 0.142327, 0.130641, 0.131553, 0.340518, 0.144201, 0.159395, 0.137146, 0.13589, 0.372522, 0.386558, 0.141396, 0.128887, 0.153137, 0.144554, 0.127812, 0.140384, 0.129318, 0.123046, 0.110122, 0.117246, 0.117606, 0.106211, 0.113426, 0.110887, 0.113153, 0.118125, 0.12916]"
CC[NH+]1CCCC1CNc1c(NCc2ccccc2)c(=O)c1=O,"[-0.357289, 0.00665, -0.040191, -0.035598, -0.136384, -0.171881, 0.092935, -0.052259, -0.317912, 0.047615, 0.068307, -0.236928, -0.02532, 0.069169, -0.151175, -0.092463, -0.106883, -0.092463, -0.151175, 0.26758, -0.491526, 0.247321, -0.546206, 0.121816, 0.121816, 0.121816, 0.110055, 0.110055, 0.332123, 0.114471, 0.114471, 0.092882, 0.092882, 0.100049, 0.100049, 0.091398, 0.095079, 0.095079, 0.316079, 0.34945, 0.095391, 0.095391, 0.107184, 0.106776, 0.107804, 0.106776, 0.107184]"
O=C([O-])CC1=Nn2c(nnc2-c2cccs2)SC1,"[-0.825512, 0.753748, -0.821338, -0.367462, 0.325574, -0.277542, 0.065309, 0.187198, -0.369671, -0.371637, 0.252231, -0.074928, -0.119816, -0.117072, -0.176168, 0.08625, 0.015276, -0.241458, 0.14576, 0.14576, 0.135577, 0.137741, 0.170206, 0.170987, 0.170987]"
Cc1cc(Nc2cnn(C)c2)n2c(nc3ccccc23)c1C#N,"[-0.380281, 0.23601, -0.371184, 0.382008, -0.343974, 0.116477, -0.083384, -0.426671, 0.250557, -0.260216, -0.171439, -0.113214, 0.32818, -0.60075, 0.176071, -0.171702, -0.09512, -0.106121, -0.180468, 0.087809, -0.204212, 0.357934, -0.578229, 0.143283, 0.143077, 0.13141, 0.148876, 0.344449, 0.156385, 0.141746, 0.12305, 0.134882, 0.185769, 0.130044, 0.113054, 0.113775, 0.142118]"
CSc1ccc(OC2CC[NH+](C)CC2)c(C#N)c1F,"[-0.348667, -0.100085, -0.099766, -0.026985, -0.251336, 0.297211, -0.249807, 0.191939, -0.229729, -0.029575, 0.039973, -0.247416, -0.041357, -0.215738, -0.198821, 0.358082, -0.511565, 0.276892, -0.136974, 0.144077, 0.144077, 0.144077, 0.135064, 0.165977, 0.082049, 0.116314, 0.116314, 0.120153, 0.120153, 0.33691, 0.141875, 0.141875, 0.141875, 0.120153, 0.120153, 0.116314, 0.116314]"
Cc1cc2c(cc1C)-n1cnc(C(=O)[O-])c1C(C)N2,"[-0.360205, 0.108926, -0.272462, 0.163028, 0.051671, -0.238806, 0.075786, -0.35763, 0.000873, 0.109543, -0.537434, -0.041888, 0.680474, -0.843784, -0.791292, 0.068736, 0.180843, -0.386156, -0.455192, 0.116336, 0.116336, 0.116336, 0.131216, 0.134529, 0.113468, 0.113468, 0.113468, 0.146563, 0.062889, 0.118388, 0.118388, 0.118388, 0.325196]"
OC(c1cccc(Br)c1)c1ccns1,"[-0.61384, 0.197986, 0.057725, -0.137145, -0.064903, -0.151664, 0.125276, -0.147153, -0.198243, -0.01183, -0.217927, 0.126215, -0.447157, 0.169718, 0.452897, 0.075952, 0.111222, 0.117437, 0.130869, 0.135146, 0.160563, 0.128857]"
O=C(CC1(C(=O)[O-])Cc2ccccc2C1)Nc1ccc(O)cc1,"[-0.578594, 0.584907, -0.31618, 0.05591, 0.689662, -0.822968, -0.822747, -0.208131, 0.061389, -0.163938, -0.124737, -0.118777, -0.163496, 0.058659, -0.207683, -0.433303, 0.211721, -0.179457, -0.239503, 0.312409, -0.59282, -0.222176, -0.17996, 0.126349, 0.127461, 0.089256, 0.091171, 0.114138, 0.104283, 0.100774, 0.113629, 0.090556, 0.089318, 0.360179, 0.133289, 0.141547, 0.475468, 0.129499, 0.112898]"
O=C([O-])C1(c2ccsc2Br)CCC1,"[-0.811561, 0.693212, -0.845295, 0.006102, 0.021498, -0.161754, -0.181599, 0.063131, -0.061741, -0.042548, -0.168554, -0.126522, -0.168554, 0.138573, 0.167119, 0.081818, 0.081818, 0.075611, 0.075611, 0.081818, 0.081818]"
Clc1c(Cl)c(OCC([O-])=O)cc2c1sc(C(O)(C)C)c2,"[-0.083863, 0.066181, -0.020576, -0.082411, 0.21751, -0.236112, -0.083361, 0.724562, -0.816792, -0.830759, -0.272136, 0.107676, -0.081824, -0.000286, -0.015174, 0.431152, -0.652696, -0.435511, -0.432544, -0.213769, 0.104086, 0.095876, 0.15567, 0.441159, 0.131221, 0.129941, 0.123334, 0.128282, 0.121407, 0.132226, 0.14753]"
CC(=O)n1cc(C2C(=O)CCCC2=O)c2ccccc12,"[-0.493472, 0.649199, -0.62037, -0.13724, -0.085461, -0.009408, -0.256931, 0.549968, -0.566931, -0.286075, -0.088634, -0.286075, 0.549968, -0.566931, -0.033759, -0.126046, -0.108088, -0.091167, -0.185988, 0.137086, 0.172123, 0.172123, 0.172123, 0.149034, 0.198333, 0.136621, 0.136621, 0.092945, 0.092945, 0.136621, 0.136621, 0.105803, 0.110795, 0.112794, 0.130856]"
S1[C@@H](CO)O[C@@H](n2c(=O)nc([NH+]=CN3CCOCC3)cc2)C1,"[-0.154278, 0.149871, 0.048932, -0.611365, -0.333174, 0.317436, -0.166474, 0.670756, -0.686873, -0.600065, 0.478353, -0.31196, 0.2315, 0.015232, -0.103794, 0.046703, -0.345721, 0.057819, -0.096366, -0.342835, 0.149351, -0.230253, 0.086221, 0.07171, 0.080633, 0.44206, 0.080006, 0.374182, 0.183742, 0.135643, 0.152747, 0.066473, 0.101974, 0.087887, 0.065713, 0.155609, 0.119171, 0.198315, 0.128707, 0.149323, 0.137088]"
C=CCn1c(=O)[nH]c2c(-c3ccccn3)nsc2c1=O,"[-0.311637, -0.066042, -0.010434, -0.213506, 0.664505, -0.654219, -0.377622, 0.19681, 0.131467, 0.187002, -0.152183, -0.028275, -0.132174, 0.09349, -0.333775, -0.375958, 0.26323, -0.253267, 0.543999, -0.591574, 0.141955, 0.141955, 0.101894, 0.103168, 0.103168, 0.340245, 0.131501, 0.125286, 0.129101, 0.101889]"
O=c1n(C2CC2)nnn1C1CC[NH+](Cc2ccccn2)CC1,"[-0.634297, 0.530936, -0.034365, 0.077662, -0.243538, -0.243538, -0.148627, -0.098577, -0.073886, 0.130597, -0.206024, -0.037303, 0.034307, -0.144867, 0.23214, -0.181823, -0.027576, -0.140281, 0.103881, -0.429883, -0.037303, -0.206024, 0.103819, 0.132769, 0.132769, 0.132769, 0.132769, 0.096026, 0.119974, 0.119974, 0.11405, 0.11405, 0.329061, 0.139562, 0.139562, 0.149064, 0.125144, 0.130755, 0.098221, 0.11405, 0.11405, 0.119974, 0.119974]"
O=C(Nc1ccccc1)Nc1nn(C)c2c1c(=O)[nH]c(C)c2,"[-0.66067, 0.715113, -0.455736, 0.255798, -0.215054, -0.08292, -0.141002, -0.079462, -0.218256, -0.460775, 0.359177, -0.496004, 0.176356, -0.244311, 0.168502, -0.322488, 0.576425, -0.701849, -0.384815, 0.339456, -0.413427, -0.357569, 0.370156, 0.127925, 0.106977, 0.105914, 0.106977, 0.127925, 0.358281, 0.129312, 0.129312, 0.129312, 0.370371, 0.141403, 0.141403, 0.141403, 0.156839]"
Nc1c(Cc2ccccc2)c(=O)[nH]c2ccccc12,"[-0.61059, 0.276188, -0.235686, -0.163921, 0.111685, -0.16106, -0.101101, -0.120277, -0.101101, -0.16106, 0.521941, -0.725188, -0.404524, 0.228896, -0.207561, -0.074215, -0.131108, -0.118636, -0.107269, 0.359437, 0.359437, 0.097262, 0.097262, 0.104949, 0.104099, 0.104695, 0.104099, 0.104949, 0.358229, 0.13641, 0.111797, 0.109579, 0.132387]"
CC(C)n1nnc(C[NH3+])c1C(c1ccccc1)c1ccccc1,"[-0.39217, 0.204197, -0.39217, 0.08993, -0.201249, -0.325586, 0.046762, -0.00187, -0.431683, 0.048521, -0.100514, 0.076691, -0.144016, -0.08984, -0.109493, -0.08984, -0.144016, 0.076691, -0.144016, -0.08984, -0.109493, -0.08984, -0.144016, 0.123445, 0.123445, 0.123445, 0.071876, 0.123445, 0.123445, 0.123445, 0.134883, 0.134883, 0.394264, 0.394264, 0.394264, 0.126507, 0.105992, 0.10706, 0.106518, 0.10706, 0.105992, 0.105992, 0.10706, 0.106518, 0.10706, 0.105992]"
COc1ccc(C(=O)C=[N+]=[N-])cc1Br,"[-0.129045, -0.213321, 0.239175, -0.216666, -0.06573, -0.048319, 0.446861, -0.631255, -0.316536, 0.360948, -0.12463, -0.135856, 0.001754, -0.11367, 0.112012, 0.112012, 0.112012, 0.146325, 0.119966, 0.199456, 0.144509]"
Nc1c(NCCc2ccccc2)c2ccccc2oc1=O,"[-0.678125, -0.080317, 0.203169, -0.277425, 0.019852, -0.20839, 0.106748, -0.160102, -0.093773, -0.116963, -0.094434, -0.161844, -0.094929, -0.094887, -0.121493, -0.053447, -0.20504, 0.261145, -0.287671, 0.515853, -0.707505, 0.322857, 0.32503, 0.302264, 0.080384, 0.089408, 0.103791, 0.092942, 0.107824, 0.105377, 0.106525, 0.10588, 0.112336, 0.093429, 0.119032, 0.118471, 0.144026]"
OSCCSc1nc2cc(Cl)ccc2o1,"[-0.571592, 0.05773, -0.181417, -0.12602, -0.012917, 0.35038, -0.529924, 0.1711, -0.225671, 0.148544, -0.144139, -0.166147, -0.165204, 0.167814, -0.195364, 0.466723, 0.120497, 0.120497, 0.125732, 0.125732, 0.161612, 0.14267, 0.159363]"
s1c2c(cccc2)cc1C1([NH+]2CCC(O)CC2)CCCCC1,"[-0.001052, 0.016684, 0.060335, -0.135142, -0.107075, -0.09371, -0.140529, -0.192185, -0.050828, 0.204306, -0.074233, -0.039288, -0.217157, 0.264268, -0.661287, -0.234103, -0.039052, -0.209308, -0.113527, -0.12852, -0.108175, -0.226921, 0.124475, 0.110313, 0.114443, 0.127212, 0.16023, 0.305151, 0.104847, 0.122828, 0.105515, 0.113582, 0.036973, 0.440327, 0.109235, 0.117818, 0.128776, 0.121321, 0.110177, 0.102688, 0.071448, 0.082571, 0.074096, 0.074702, 0.081924, 0.06577, 0.113286, 0.106793]"
CNC(=O)C(C)n1c(N)nc2ccc(F)c(F)c12,"[-0.175254, -0.358786, 0.52, -0.680526, 0.071881, -0.378183, -0.12789, 0.528166, -0.708517, -0.68232, 0.161226, -0.166849, -0.229872, 0.155416, -0.145498, 0.098566, -0.112411, -0.005888, 0.092823, 0.118837, 0.117625, 0.362541, 0.115901, 0.133756, 0.125093, 0.122297, 0.379685, 0.389786, 0.129747, 0.14865]"
Cc1cn2c(CN(C)C(=O)C(C(C)C)[NH+](C)C)c(C)nc2s1,"[-0.360238, 0.07097, -0.128511, -0.010657, -0.019313, -0.065221, -0.104443, -0.244628, 0.462784, -0.584849, -0.055914, 0.088983, -0.367963, -0.367963, 0.066255, -0.250096, -0.250096, 0.207133, -0.384942, -0.597684, 0.222623, 0.0061, 0.137172, 0.137172, 0.137172, 0.173822, 0.115924, 0.115924, 0.126793, 0.126793, 0.126793, 0.120791, 0.075129, 0.11267, 0.11267, 0.11267, 0.11267, 0.11267, 0.11267, 0.339345, 0.146123, 0.146123, 0.146123, 0.146123, 0.146123, 0.146123, 0.127362, 0.127362, 0.127362]"
CCOC(=O)c1ncsc1N(C)C(=O)c1cnc(C)s1,"[-0.366398, 0.124542, -0.291386, 0.604378, -0.602465, -0.057877, -0.367638, 0.029703, 0.048696, 0.101369, -0.140325, -0.209783, 0.531516, -0.533202, -0.186126, 0.085249, -0.430411, 0.304396, -0.412346, 0.080375, 0.119229, 0.119229, 0.119229, 0.075285, 0.075285, 0.176095, 0.127137, 0.127137, 0.127137, 0.148869, 0.1577, 0.1577, 0.1577]"
CCOC(=O)c1cn(C)nc1S(=O)(=O)Nc1ccccn1,"[-0.36008, 0.118737, -0.277754, 0.616841, -0.603763, -0.171214, -0.049193, 0.262518, -0.272049, -0.278834, -0.030138, 1.232316, -0.612103, -0.612103, -0.56141, 0.433996, -0.254943, -0.011753, -0.186744, 0.119723, -0.483817, 0.118035, 0.118035, 0.118035, 0.073827, 0.073827, 0.192235, 0.148407, 0.148407, 0.148407, 0.361587, 0.140058, 0.12529, 0.123156, 0.09246]"
[NH3+]CC1(O)CSc2ccc3nc(O)oc3c2C1,"[-0.424563, -0.060178, 0.344714, -0.620097, -0.249016, -0.105145, 0.009221, -0.155813, -0.154996, 0.151204, -0.642567, 0.665131, -0.513718, -0.248898, 0.116524, -0.00741, -0.252519, 0.395693, 0.395693, 0.395693, 0.117334, 0.117334, 0.437812, 0.13749, 0.13749, 0.124301, 0.134927, 0.50777, 0.123294, 0.123294]"
CCOC(=O)C1CC(C)=[N+](C)C1(C)c1cccs1,"[-0.361216, 0.120467, -0.275984, 0.624695, -0.603659, -0.18843, -0.266131, 0.410311, -0.461467, 0.004257, -0.250663, 0.232992, -0.440134, -0.080945, -0.155105, -0.109419, -0.186196, 0.087075, 0.120212, 0.120212, 0.120212, 0.075436, 0.075436, 0.141367, 0.172104, 0.172104, 0.184155, 0.184155, 0.184155, 0.153277, 0.153277, 0.153277, 0.148935, 0.148935, 0.148935, 0.143114, 0.132147, 0.168105]"
Cn1ccnc1CSc1nnc(SCc2nccn2C)s1,"[-0.238932, 0.034951, -0.130619, -0.032244, -0.569677, 0.283903, -0.238113, -0.038541, 0.097316, -0.234051, -0.234051, 0.097316, -0.038541, -0.238113, 0.283903, -0.569677, -0.032244, -0.130619, 0.034951, -0.238932, 0.130543, 0.127253, 0.127253, 0.127253, 0.153259, 0.127565, 0.169075, 0.169075, 0.169075, 0.169075, 0.127565, 0.153259, 0.127253, 0.127253, 0.127253]"
S1C(=O)c2c(-c3cc(C([O-])=O)ccc3)cccc2CC1,"[-0.13464, 0.411087, -0.510079, -0.126974, 0.073939, 0.054153, -0.138474, -0.060753, 0.693262, -0.825419, -0.827756, -0.097147, -0.094317, -0.113774, -0.149516, -0.054062, -0.16058, 0.112253, -0.170045, -0.121872, 0.106424, 0.103965, 0.111767, 0.106307, 0.123337, 0.117943, 0.121739, 0.100728, 0.111346, 0.107472, 0.129688]"
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]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1nnc2n1ncnc2N,"[-0.364033, 0.110787, 0.069838, -0.630107, 0.110787, -0.623426, 0.151683, -0.597194, 0.062667, 0.188264, -0.298285, -0.315549, 0.107941, 0.141617, -0.370053, 0.247034, -0.532018, 0.442027, -0.602445, 0.077156, 0.062539, 0.062539, 0.443098, 0.077156, 0.459274, 0.05547, 0.445697, 0.070299, 0.124929, 0.411155, 0.411155]"
O=C([O-])c1c(-c2cccs2)nc2cccc(Cl)n12,"[-0.802901, 0.697419, -0.801797, -0.090266, 0.146346, -0.030714, -0.143902, -0.116614, -0.187756, 0.073196, -0.573692, 0.3166, -0.208016, -0.042654, -0.227775, 0.213778, -0.046995, -0.037581, 0.125658, 0.130958, 0.164097, 0.150847, 0.130527, 0.161238]"
COc1ccc(C2CC23N=C(c2ccccc2)OC3=O)cc1OC,"[-0.126673, -0.240429, 0.147924, -0.218717, -0.15426, 0.085324, -0.053604, -0.256983, 0.106472, -0.508119, 0.410514, -0.021379, -0.100011, -0.094397, -0.073588, -0.094397, -0.100011, -0.30196, 0.578494, -0.546097, -0.27543, 0.160953, -0.241692, -0.128296, 0.108217, 0.108217, 0.108217, 0.131247, 0.117542, 0.117151, 0.153803, 0.153803, 0.117356, 0.118401, 0.115318, 0.118401, 0.117356, 0.136685, 0.108217, 0.108217, 0.108217]"
CC(C)CCN1Cc2cccc(Cl)c2S1(=O)=O,"[-0.366262, 0.132705, -0.366262, -0.18218, -0.016294, -0.307532, -0.072486, 0.114761, -0.143775, -0.029282, -0.164689, 0.17407, -0.097889, -0.230738, 1.171246, -0.63622, -0.63622, 0.10341, 0.10341, 0.10341, 0.044648, 0.10341, 0.10341, 0.10341, 0.08445, 0.08445, 0.07655, 0.07655, 0.121309, 0.121309, 0.143779, 0.126892, 0.156653]"
[O-][N+](=O)c1cc(N(C=O)C)c(OCc2ccccc2)cc1,"[-0.451282, 0.603344, -0.445571, 0.034309, -0.177404, 0.058772, -0.083793, 0.392724, -0.627605, -0.219235, 0.229502, -0.199648, 0.014468, 0.050178, -0.147503, -0.088231, -0.104354, -0.089466, -0.141958, -0.198553, -0.075987, 0.163606, 0.097641, 0.117223, 0.132459, 0.112805, 0.098727, 0.10217, 0.116622, 0.107671, 0.106056, 0.109443, 0.112334, 0.143819, 0.146717]"
CC(C)C(=O)n1cc(CCCC(=O)[O-])c2ccccc12,"[-0.3475, -0.011024, -0.3475, 0.542281, -0.597631, -0.123869, -0.111263, 0.015443, -0.14601, -0.093051, -0.28247, 0.749689, -0.882489, -0.825957, -0.032126, -0.126623, -0.120209, -0.095747, -0.185118, 0.122377, 0.115345, 0.115345, 0.115345, 0.086539, 0.115345, 0.115345, 0.115345, 0.128232, 0.090474, 0.090474, 0.070889, 0.070889, 0.109779, 0.109779, 0.112038, 0.108189, 0.108895, 0.120546]"
CCc1nc(C2CCC[NH+]2CC(=O)Nc2sc(C)c(C)c2C)no1,"[-0.304359, -0.188962, 0.45442, -0.518316, 0.297515, 0.063028, -0.165613, -0.135491, -0.032439, -0.001797, -0.21353, 0.560881, -0.583459, -0.371535, 0.080535, -0.066536, 0.00947, -0.347479, 0.02265, -0.345785, -0.02101, -0.343491, -0.303474, -0.094227, 0.104777, 0.109184, 0.117637, 0.134788, 0.137299, 0.158016, 0.10778, 0.106232, 0.093836, 0.108998, 0.112282, 0.131358, 0.296592, 0.178885, 0.1893, 0.371938, 0.120064, 0.129725, 0.121967, 0.115363, 0.121403, 0.117637, 0.123942, 0.121515, 0.118484]"
CCc1oc2c(NC(=O)N3CCNC(=O)C3)cc(Cl)cc2c1C,"[-0.313023, -0.143854, 0.176089, -0.20842, 0.085955, 0.189897, -0.422688, 0.643179, -0.654897, -0.211569, -0.06576, 0.010868, -0.383178, 0.587498, -0.740144, -0.161081, -0.282515, 0.15669, -0.153646, -0.220507, -0.019671, -0.034732, -0.32927, 0.104623, 0.105483, 0.105367, 0.103676, 0.097241, 0.331811, 0.127242, 0.089041, 0.073417, 0.100219, 0.369532, 0.129904, 0.120359, 0.141995, 0.135839, 0.116494, 0.11821, 0.124326]"
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN21)NC1CC1,"[-0.646735, 0.557249, -0.179059, -0.067071, -0.499813, 0.403608, -0.233319, 0.582983, -0.599205, 0.206253, -0.177991, -0.044806, -0.105979, -0.077472, -0.090138, 0.345895, -0.521922, 0.015572, -0.018857, -0.16923, -0.402711, 0.150057, -0.263362, -0.263362, 0.14716, 0.14716, 0.135253, 0.120483, 0.123213, 0.116176, 0.093441, 0.093441, 0.096585, 0.096585, 0.357935, 0.079544, 0.12311, 0.12311, 0.12311, 0.12311]"
[NH3+]CCc1cnnn1Cc1ccc(Cl)cc1Cl,"[-0.450092, 0.059598, -0.233289, 0.11823, -0.125116, -0.312907, -0.218994, 0.116122, -0.097509, 0.012895, -0.107112, -0.162727, 0.1715, -0.129509, -0.225708, 0.117897, -0.091018, 0.403538, 0.403538, 0.403538, 0.101831, 0.101831, 0.127738, 0.127738, 0.171083, 0.136585, 0.136585, 0.136388, 0.144222, 0.163127]"
Ic1c(Cl)cccc1NC(=O)C=[NH+][O-],"[-0.039971, -0.094606, 0.133374, -0.113047, -0.152098, -0.057133, -0.170696, 0.225269, -0.42136, 0.55387, -0.666094, -0.160543, 0.221426, -0.577135, 0.148525, 0.127754, 0.145961, 0.37725, 0.188634, 0.330621]"
O=C([O-])c1[nH]c2ccc(F)cc2c1N1CCCC1=O,"[-0.768415, 0.668013, -0.827527, -0.046014, -0.28811, 0.160522, -0.152132, -0.238665, 0.278435, -0.17654, -0.269564, -0.047715, 0.030726, -0.166059, -0.018659, -0.132408, -0.274729, 0.568537, -0.674211, 0.353197, 0.134183, 0.140977, 0.141488, 0.082058, 0.082058, 0.091341, 0.091341, 0.128937, 0.128937]"
CC(Nc1nccn(C(C)(C)C)c1=O)C1CCCO1,"[-0.381733, 0.139728, -0.402239, 0.272328, -0.445638, -0.020279, -0.084298, -0.09628, 0.363625, -0.415741, -0.415741, -0.415741, 0.406156, -0.61418, 0.155985, -0.185319, -0.148522, 0.076437, -0.360084, 0.119121, 0.119121, 0.119121, 0.05464, 0.287658, 0.108825, 0.137468, 0.125697, 0.125697, 0.125697, 0.125697, 0.125697, 0.125697, 0.125697, 0.125697, 0.125697, 0.04011, 0.091652, 0.091652, 0.08324, 0.08324, 0.052206, 0.052206]"
Cc1c(S(C)(=O)=O)nc2ccc(Cl)cn2c1=O,"[-0.352532, -0.023903, 0.04018, 1.198199, -0.563016, -0.667153, -0.667153, -0.466125, 0.362921, -0.156349, -0.074018, 0.112652, -0.08351, -0.027857, -0.066672, 0.478786, -0.589843, 0.131416, 0.131416, 0.131416, 0.219306, 0.219306, 0.219306, 0.166849, 0.167353, 0.159026]"
CC(C)(CC1[NH2+]CCc2ccc3c(c21)CCO3)C(=O)[O-],"[-0.378146, 0.100452, -0.378146, -0.246029, 0.131414, -0.237013, 0.013697, -0.194081, 0.027951, -0.137826, -0.226032, 0.219499, -0.04925, -0.036462, -0.190448, 0.084788, -0.307482, 0.691651, -0.831117, -0.819477, 0.116497, 0.116497, 0.116497, 0.116497, 0.116497, 0.116497, 0.10087, 0.10087, 0.102223, 0.356271, 0.356271, 0.107532, 0.107532, 0.10783, 0.10783, 0.116769, 0.135647, 0.105638, 0.105638, 0.076076, 0.076076]"
Cc1cc(C(O)Cn2cc(N)cn2)c(C)n1C1CC1,"[-0.387431, 0.169581, -0.368745, -0.172716, 0.240363, -0.659338, -0.140594, 0.207109, -0.236527, 0.199124, -0.741639, -0.142426, -0.455854, 0.125314, -0.380473, -0.078122, 0.094755, -0.244726, -0.248251, 0.117029, 0.12331, 0.135523, 0.147329, 0.055437, 0.443262, 0.103811, 0.121371, 0.164791, 0.357045, 0.35827, 0.143895, 0.127247, 0.128395, 0.119591, 0.076311, 0.122517, 0.12555, 0.12721, 0.1227]"
Fc1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1,"[-0.170401, 0.300546, -0.233759, -0.084704, 0.015707, 0.154026, -0.186607, 0.162215, -0.186139, -0.075192, 0.759893, -0.238006, -0.238335, -0.221927, 0.130778, 0.202749, -0.490908, -0.094397, -0.232696, 0.15191, 0.1166, 0.190136, 0.1166, 0.15191]"
O=C([O-])Nc1ccc(I)cc1,"[-0.818141, 0.847558, -0.893426, -0.487925, 0.270117, -0.200414, -0.113029, 0.027793, -0.151517, -0.113029, -0.200414, 0.336532, 0.126661, 0.121287, 0.121287, 0.126661]"
O=C1Cc2c(ncc(Br)c2Br)N1,"[-0.638614, 0.639884, -0.325242, -0.035118, 0.363247, -0.441425, 0.072317, -0.007091, -0.096137, 0.059628, -0.051379, -0.434274, 0.179216, 0.179216, 0.123915, 0.411857]"
CC1C(=O)N=c2ccccc2=C1C(=O)N1CCC(C(N)=O)CC1,"[-0.332322, -0.102502, 0.611495, -0.639401, -0.60138, 0.344874, -0.19544, 0.004737, -0.09835, -0.104242, -0.028036, 0.026936, 0.463333, -0.631105, -0.130826, -0.024375, -0.16453, -0.107229, 0.638694, -0.701691, -0.722557, -0.16453, -0.024375, 0.129306, 0.129306, 0.129306, 0.166935, 0.132264, 0.127767, 0.129214, 0.127309, 0.088389, 0.088389, 0.096353, 0.096353, 0.094364, 0.389041, 0.389041, 0.096353, 0.096353, 0.088389, 0.088389]"
CC[NH+]1CCC12CC[NH+](Cc1cccnc1OC)C2,"[-0.355188, -0.001508, -0.034342, -0.033442, -0.236998, 0.239194, -0.232834, -0.031766, 0.052803, -0.083487, -0.089133, -0.0581, -0.18309, 0.122179, -0.473147, 0.372998, -0.221848, -0.128078, -0.146452, 0.122055, 0.122055, 0.122055, 0.1155, 0.1155, 0.326848, 0.12471, 0.12471, 0.121583, 0.121583, 0.130512, 0.130512, 0.116428, 0.116428, 0.32744, 0.134971, 0.134971, 0.140601, 0.128944, 0.096632, 0.108309, 0.108309, 0.108309, 0.161639, 0.161639]"
S(SC)c1c(OCC)c(=O)n(-c2ccccc2)nc1,"[-0.071042, -0.04248, -0.358676, -0.077269, 0.141609, -0.184477, 0.115581, -0.368898, 0.398006, -0.600382, 0.044885, 0.140747, -0.166369, -0.074188, -0.096085, -0.083756, -0.16271, -0.281401, 0.034779, 0.165935, 0.137903, 0.139749, 0.08129, 0.076564, 0.116682, 0.119498, 0.115871, 0.128225, 0.112826, 0.113177, 0.116648, 0.136499, 0.131259]"
s1c2c(c(OC)ccc2)c(=O)c2c1ccc(C#CC([NH2+]C)C)c2,"[-0.012745, 0.072754, -0.196762, 0.277451, -0.205176, -0.13636, -0.251082, -0.013915, -0.184994, 0.455617, -0.564974, -0.072472, 0.053788, -0.129965, -0.094725, 0.12466, -0.11176, -0.147844, 0.218004, -0.181927, -0.200262, -0.3967, -0.117809, 0.108349, 0.109245, 0.117471, 0.141086, 0.121712, 0.132701, 0.141478, 0.137592, 0.126438, 0.385978, 0.357591, 0.137006, 0.134309, 0.126247, 0.133329, 0.139523, 0.136241, 0.130899]"
CC(C)(C[NH+]=C(N)N)c1cccc(Br)c1,"[-0.391481, 0.169747, -0.391481, -0.028395, -0.440773, 0.68075, -0.712992, -0.712992, 0.078261, -0.162627, -0.064377, -0.158521, 0.120461, -0.152161, -0.194109, 0.120079, 0.120079, 0.120079, 0.120079, 0.120079, 0.120079, 0.08513, 0.08513, 0.356236, 0.406677, 0.406677, 0.406677, 0.406677, 0.116301, 0.114015, 0.128944, 0.12775]"
FC(F)(F)c1nn(C[C@H]2OCCC2)c(=O)c(OC)c1C(=O)OC,"[-0.242727, 0.750778, -0.242727, -0.242727, -0.00704, -0.240088, 0.1055, -0.138123, 0.198873, -0.375416, 0.072731, -0.152463, -0.180645, 0.381636, -0.557092, 0.184363, -0.133926, -0.132463, -0.191749, 0.611674, -0.568758, -0.237235, -0.132283, 0.120667, 0.120667, 0.049976, 0.058751, 0.058751, 0.085314, 0.085314, 0.093717, 0.093717, 0.115678, 0.115678, 0.115678, 0.118665, 0.118665, 0.118665]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)cccc1C,"[0.659834, -0.489319, 0.186522, -0.478363, 0.151824, 0.16143, -0.296057, -0.182334, -0.087984, -0.106564, -0.154045, -0.282198, -0.098497, 0.266253, -0.700923, -0.240638, -0.061461, -0.22088, 0.139525, -0.376036, 0.507648, 0.399914, 0.142028, 0.114636, 0.115001, 0.129789, 0.174985, 0.198705, 0.364363, 0.354956, 0.126516, 0.107546, 0.10881, 0.114944, 0.126104, 0.123967]"
FC(F)(F)c1cccnc1I,"[-0.248491, 0.76669, -0.248491, -0.248491, -0.195929, -0.012773, -0.127024, 0.138173, -0.370243, 0.210888, -0.07349, 0.153792, 0.143351, 0.112039]"
CC(C)N(CC(F)(F)F)C(=O)N1CCCC1C(=O)[O-],"[-0.392906, 0.231717, -0.392906, -0.283173, -0.233266, 0.7697, -0.256956, -0.256956, -0.256956, 0.61498, -0.677292, -0.228473, -0.007265, -0.130763, -0.144303, -0.00314, 0.660924, -0.863949, -0.743312, 0.117779, 0.117779, 0.117779, 0.051343, 0.117779, 0.117779, 0.117779, 0.139054, 0.139054, 0.068058, 0.068058, 0.083589, 0.083589, 0.089392, 0.089392, 0.076086]"
Brc1cc(/C=C/C2C[NH2+]CCC2)c(Cl)cc1,"[-0.141571, 0.111276, -0.17863, 0.073418, -0.158203, -0.100917, 0.00614, -0.028857, -0.185817, -0.003579, -0.147573, -0.15894, 0.09787, -0.125712, -0.140817, -0.134693, 0.137414, 0.110803, 0.103846, 0.082948, 0.104336, 0.107299, 0.370739, 0.36139, 0.100547, 0.099784, 0.09652, 0.085899, 0.082466, 0.082763, 0.146637, 0.143213]"
CCC(CC#N)NS(=O)(=O)c1ccnc(Cl)c1,"[-0.32856, -0.126946, 0.206781, -0.249585, 0.401147, -0.56169, -0.601827, 1.202243, -0.627271, -0.627271, -0.033535, -0.126665, 0.142652, -0.387681, 0.319037, -0.117816, -0.17421, 0.108902, 0.108902, 0.108902, 0.090762, 0.090762, 0.049333, 0.160845, 0.160845, 0.356283, 0.156271, 0.122696, 0.176692]"
Cc1cn(S(=O)(=O)c2ccccc2C(=O)[O-])c(=O)[nH]c1=O,"[-0.345954, -0.068694, 0.047022, -0.326107, 1.179057, -0.56051, -0.56051, -0.135092, -0.06656, -0.08017, -0.051728, -0.095628, -0.028395, 0.678631, -0.797615, -0.781491, 0.691149, -0.648565, -0.466373, 0.571662, -0.637903, 0.12699, 0.12699, 0.12699, 0.164403, 0.138204, 0.130838, 0.127744, 0.13271, 0.408906]"
COC(=O)C1Cn2c(cc3c(Br)cc(F)cc23)C1=O,"[-0.129913, -0.245908, 0.636944, -0.5942, -0.266667, -0.026819, -0.027842, -0.003817, -0.203329, -0.052647, 0.113885, -0.101813, -0.30137, 0.333797, -0.156568, -0.333562, 0.177901, 0.447164, -0.536022, 0.116645, 0.116645, 0.116645, 0.17098, 0.117518, 0.117518, 0.154017, 0.17752, 0.183298]"
Oc1cccc(C2C3N=c4ccccc4=C3CC[NH+]2Cc2ccoc2)c1,"[-0.564308, 0.347518, -0.253359, -0.046992, -0.199186, 0.060211, 0.031125, 0.050708, -0.556732, 0.264469, -0.189124, -0.040666, -0.107912, -0.102596, -0.049677, 0.080136, -0.190695, -0.033809, -0.037754, -0.064127, -0.016523, -0.25207, 0.020015, -0.133326, -0.024026, -0.278014, 0.464238, 0.144235, 0.110925, 0.13485, 0.137997, 0.13981, 0.12671, 0.12043, 0.116388, 0.115533, 0.130624, 0.130624, 0.12519, 0.12519, 0.30069, 0.135583, 0.135583, 0.163188, 0.133736, 0.149329, 0.145862]"
C[NH+](C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.248993, 0.091785, -0.248993, -0.144513, 0.400294, -0.453941, -0.453941, -0.319423, 0.561709, -0.544935, 0.149206, -0.596833, 0.018751, -0.13002, -0.09016, -0.098373, -0.09016, -0.13002, 0.018751, -0.13002, -0.09016, -0.098373, -0.09016, -0.13002, 0.146145, 0.146145, 0.146145, 0.348643, 0.146145, 0.146145, 0.146145, 0.135619, 0.135619, 0.140198, 0.140198, 0.140198, 0.140198, 0.140198, 0.140198, 0.415828, 0.110795, 0.109463, 0.106874, 0.109463, 0.110795, 0.110795, 0.109463, 0.106874, 0.109463, 0.110795]"
Clc1nc2n(c1[C@H]1OC[C@@H](O)[C@H]1O)cc(Cl)cc2,"[-0.057842, 0.183251, -0.588359, 0.310545, 0.039916, -0.041086, 0.092992, -0.340211, -0.011833, 0.165534, -0.621376, 0.116728, -0.555482, -0.077831, 0.103041, -0.112088, -0.130653, -0.164233, 0.091268, 0.079739, 0.079739, 0.067677, 0.41662, 0.090222, 0.382173, 0.169812, 0.149173, 0.162565]"
Cc1ccc(-c2noc3c(Cl)nc(C)nc23)cc1,"[-0.383691, 0.179905, -0.158054, -0.105543, 0.02675, 0.12082, -0.234517, -0.043675, 0.051155, 0.270245, -0.057354, -0.457803, 0.496891, -0.443022, -0.412867, 0.148318, -0.105543, -0.158054, 0.124122, 0.124122, 0.124122, 0.120265, 0.101311, 0.150172, 0.150172, 0.150172, 0.101311, 0.120265]"
CCC1OC(=O)c2cc(Br)cc(OC)c21,"[-0.327963, -0.129039, 0.195396, -0.33811, 0.613813, -0.616021, -0.081183, -0.158318, 0.140178, -0.11875, -0.255357, 0.25045, -0.178962, -0.139697, -0.082139, 0.103735, 0.103735, 0.103735, 0.089582, 0.089582, 0.091279, 0.145241, 0.16022, 0.112863, 0.112863, 0.112863]"
[NH3+]C1CCC[NH+](Cc2ccccc2)C1C(F)(F)F,"[-0.469307, 0.158962, -0.196017, -0.146162, -0.045712, -0.003689, -0.123714, 0.065816, -0.144061, -0.091024, -0.09339, -0.091024, -0.144061, -0.145802, 0.726063, -0.229301, -0.229301, -0.229301, 0.401531, 0.401531, 0.401531, 0.128243, 0.115817, 0.115817, 0.111547, 0.111547, 0.130071, 0.130071, 0.307755, 0.146258, 0.146258, 0.126464, 0.112329, 0.111444, 0.112329, 0.126464, 0.194021]"
Cc1ccsc1-c1nc2c3ccccc3ncn2n1,"[-0.362585, 0.160465, -0.183898, -0.160732, 0.063535, -0.145952, 0.344925, -0.4729, 0.267747, -0.060096, -0.096624, -0.08929, -0.067178, -0.161129, 0.213532, -0.449915, 0.190677, 0.113853, -0.432489, 0.121678, 0.121208, 0.124255, 0.141383, 0.169761, 0.122349, 0.121127, 0.120926, 0.128615, 0.156752]"
Cc1c(C(C[NH3+])[NH+](C)C)c2cccc(F)c2n1C,"[-0.40985, 0.178171, -0.210094, 0.056008, -0.02024, -0.436991, 0.09213, -0.248068, -0.269312, -0.002309, -0.177729, -0.088058, -0.260441, 0.2223, -0.153292, -0.021603, 0.013203, -0.224516, 0.143255, 0.143255, 0.143255, 0.128854, 0.133796, 0.133796, 0.399493, 0.399493, 0.399493, 0.32003, 0.14524, 0.14524, 0.14524, 0.14524, 0.14524, 0.14524, 0.121839, 0.109396, 0.144501, 0.122931, 0.122931, 0.122931]"
Oc1cc([C@@H](C=C)C[C@H](O)c2ccc(O)cc2)ccc1,"[-0.577152, 0.347562, -0.304409, 0.10563, -0.007803, -0.0497, -0.349366, -0.219827, 0.23188, -0.635509, -0.016244, -0.120668, -0.231807, 0.327211, -0.589214, -0.253372, -0.103, -0.206841, -0.062744, -0.27492, 0.463567, 0.134765, 0.068669, 0.09672, 0.140495, 0.1308, 0.090179, 0.092206, 0.028482, 0.428243, 0.109753, 0.127058, 0.47688, 0.138425, 0.106234, 0.111378, 0.107311, 0.139129]"
Cc1scc(C[NH3+])c1-c1ccc2c(c1)OCCO2,"[-0.352834, 0.054845, 0.038006, -0.248809, 0.002296, 0.020345, -0.428694, -0.079239, 0.069324, -0.150522, -0.184902, 0.139746, 0.155002, -0.251119, -0.266535, 0.019502, 0.017623, -0.273561, 0.127751, 0.127751, 0.127751, 0.175629, 0.110799, 0.110799, 0.385496, 0.385496, 0.385496, 0.115074, 0.137476, 0.14758, 0.095608, 0.095608, 0.095608, 0.095608]"
CC1CC(NC(=O)c2c(F)cccc2I)C1,"[-0.361883, 0.110946, -0.240805, 0.178664, -0.416415, 0.577821, -0.700175, -0.200344, 0.285619, -0.143875, -0.221228, -0.03109, -0.145981, 0.064988, -0.05607, -0.240805, 0.102395, 0.102395, 0.102395, 0.045973, 0.091035, 0.091035, 0.049816, 0.353376, 0.161107, 0.125948, 0.133088, 0.091035, 0.091035]"
Cc1c(C([NH3+])CO)cc(Cl)c(N2CCOCC2)c1Cl,"[-0.38076, 0.074063, 0.002009, 0.112382, -0.458159, 0.057446, -0.621737, -0.2163, 0.101182, -0.119865, 0.055188, -0.192118, -0.075861, 0.049865, -0.352048, 0.049865, -0.075861, 0.026446, -0.06526, 0.131595, 0.131595, 0.131595, 0.103572, 0.394274, 0.394274, 0.394274, 0.087392, 0.087392, 0.451931, 0.148887, 0.074403, 0.074403, 0.068781, 0.068781, 0.068781, 0.068781, 0.074403, 0.074403]"
COc1cc(O)c(C[NH2+]C(C)(C)CO)c(OC)c1,"[-0.125843, -0.236981, 0.327557, -0.42843, 0.332514, -0.504767, -0.228148, 0.003561, -0.27828, 0.304354, -0.426468, -0.426468, 0.037033, -0.595527, 0.27446, -0.20637, -0.128333, -0.426821, 0.108743, 0.108743, 0.108743, 0.161564, 0.463496, 0.109652, 0.109652, 0.345028, 0.345028, 0.136331, 0.136331, 0.136331, 0.136331, 0.136331, 0.136331, 0.080685, 0.080685, 0.429054, 0.108224, 0.108224, 0.108224, 0.139224]"
S=C1O/C(=C\c2ncc(O)cc2)C(=O)N1c1ccc(OC)cc1,"[-0.467509, 0.409037, -0.195614, 0.088711, -0.158571, 0.224143, -0.398178, -0.039997, 0.310774, -0.530924, -0.172922, -0.131022, 0.486166, -0.514652, -0.204621, 0.139011, -0.137554, -0.211843, 0.271194, -0.23575, -0.1343, -0.211843, -0.137554, 0.168222, 0.128937, 0.473195, 0.153235, 0.136052, 0.142531, 0.140754, 0.109203, 0.109203, 0.109203, 0.140754, 0.142531]"
Cc1ccc(Cl)c(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1,"[-0.376555, 0.184516, -0.151745, -0.126754, 0.023205, -0.070866, 0.184596, -0.206784, 0.399869, -0.330057, 0.366704, -0.509112, 0.54363, -0.594883, -0.174447, -0.206146, 0.615557, -0.581357, -0.16498, -0.21343, -0.249437, 0.124661, 0.124661, 0.124661, 0.128008, 0.142311, 0.132305, 0.132305, 0.132305, 0.14378, 0.14378, 0.14378, 0.165917]"
C[NH2+]C(C)c1ccc(-c2cnn(-c3ccccc3)c2)o1,"[-0.20082, -0.172791, 0.121136, -0.38593, 0.132338, -0.214435, -0.242396, 0.203421, -0.088585, -0.017899, -0.370414, 0.161109, 0.142571, -0.179228, -0.077051, -0.114367, -0.077051, -0.179228, -0.105036, -0.19771, 0.132681, 0.132681, 0.132681, 0.358812, 0.358812, 0.116876, 0.132888, 0.132888, 0.132888, 0.160369, 0.161082, 0.142701, 0.125325, 0.114644, 0.109552, 0.114644, 0.125325, 0.177515]"
COc1cc(OC)c(C(=O)[O-])c(CC(=O)[O-])c1Cl,"[-0.12186, -0.284874, 0.214486, -0.316072, 0.249763, -0.269297, -0.115609, -0.230914, 0.722212, -0.800841, -0.810805, 0.084242, -0.319573, 0.741235, -0.857209, -0.826322, -0.02784, -0.07421, 0.102975, 0.102975, 0.102975, 0.167377, 0.103279, 0.103279, 0.103279, 0.128673, 0.128673]"
CC(C)CN1C(=O)C2(CCCC2)NC12CCOCC2,"[-0.368188, 0.107123, -0.368188, -0.039827, -0.239278, 0.463949, -0.619969, 0.165786, -0.181547, -0.113996, -0.113996, -0.181547, -0.569588, 0.355163, -0.272526, 0.088493, -0.372425, 0.088493, -0.272526, 0.104406, 0.104406, 0.104406, 0.049415, 0.104406, 0.104406, 0.104406, 0.083533, 0.083533, 0.087602, 0.087602, 0.066353, 0.066353, 0.066353, 0.066353, 0.087602, 0.087602, 0.289269, 0.114999, 0.114999, 0.059149, 0.059149, 0.059149, 0.059149, 0.114999, 0.114999]"
O=C1C(O)=C[C@]2(C)C(=C1CO)C=C1C(=O)C[C@H](C(C)C)[C@@]1(C)CC2,"[-0.568949, 0.385806, 0.182257, -0.548839, -0.25449, 0.161576, -0.374673, 0.086068, -0.136137, 0.124129, -0.605313, -0.069427, -0.094166, 0.511934, -0.587116, -0.307298, -0.046623, 0.103627, -0.367919, -0.368509, 0.128898, -0.380603, -0.178522, -0.161749, 0.469526, 0.158, 0.128037, 0.123856, 0.113743, 0.053342, 0.070816, 0.430972, 0.11061, 0.132518, 0.136067, 0.060773, 0.043249, 0.109611, 0.106758, 0.10133, 0.102245, 0.107409, 0.1056, 0.121252, 0.119526, 0.108451, 0.084532, 0.088487, 0.084077, 0.095251]"
COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2[NH3+],"[-0.133628, -0.236121, 0.290974, -0.269134, -0.072901, -0.134519, 0.254854, -0.336907, -0.330918, 0.372022, -0.430152, -0.430152, -0.176193, 0.088775, -0.148708, -0.090396, -0.110047, -0.090396, -0.148708, 0.163908, -0.471195, 0.108416, 0.108416, 0.108416, 0.131776, 0.127758, 0.158695, 0.127679, 0.127679, 0.127679, 0.127679, 0.127679, 0.127679, 0.113063, 0.106013, 0.105714, 0.104628, 0.105714, 0.106013, 0.101727, 0.395707, 0.395707, 0.395707]"
CCC1(C)OC(=O)N2CCc3cc(OC)c(OC)cc3C12C,"[-0.321307, -0.155146, 0.287267, -0.427935, -0.377029, 0.707077, -0.698494, -0.27687, 0.00856, -0.179499, 0.075773, -0.276469, 0.151455, -0.191082, -0.129361, 0.143093, -0.24363, -0.129361, -0.229762, -0.022768, 0.169047, -0.405853, 0.110662, 0.110662, 0.110662, 0.095156, 0.095156, 0.134032, 0.134032, 0.134032, 0.077655, 0.077655, 0.104609, 0.104609, 0.130042, 0.101271, 0.101271, 0.101271, 0.101271, 0.101271, 0.101271, 0.11317, 0.127513, 0.127513, 0.127513]"
[NH3+]CCc1ocnc1-c1ccc(C2CCCCC2)cc1,"[-0.443479, 0.065141, -0.232827, 0.149703, -0.182987, 0.227276, -0.498547, 0.063119, 0.042212, -0.132607, -0.148712, 0.081111, -0.00678, -0.151439, -0.119314, -0.124613, -0.119314, -0.151439, -0.148712, -0.132607, 0.399619, 0.399619, 0.399619, 0.095243, 0.095243, 0.126922, 0.126922, 0.153551, 0.111498, 0.110964, 0.058714, 0.06943, 0.06943, 0.064399, 0.064399, 0.064558, 0.064558, 0.064399, 0.064399, 0.06943, 0.06943, 0.110964, 0.111498]"
NC(=O)C1=C(Nc2ccccc2)c2ccccc2S1(=O)=O,"[-0.684225, 0.681673, -0.719522, -0.476683, 0.276219, -0.313302, 0.211987, -0.180602, -0.079668, -0.102796, -0.079668, -0.180602, 0.007121, -0.088078, -0.069035, -0.071292, -0.06555, -0.126052, 1.142863, -0.672891, -0.672891, 0.393586, 0.393586, 0.348207, 0.135682, 0.114962, 0.112987, 0.114962, 0.135682, 0.113335, 0.128513, 0.129549, 0.141945]"
O=C1NC(=O)c2c3c([nH]c4c3cccc4)c3c(nccc3)c21,"[-0.60822, 0.605112, -0.50741, 0.58929, -0.552285, -0.06071, -0.041998, 0.170195, -0.309618, 0.186188, -0.035717, -0.114364, -0.126711, -0.084096, -0.194906, -0.053591, 0.231003, -0.429517, 0.131241, -0.140352, -0.06338, -0.207568, 0.406795, 0.370683, 0.107011, 0.109041, 0.109006, 0.137865, 0.095886, 0.130803, 0.150326]"
Cc1ccc2c(c1)C(=O)C1CCCC1CS2(=O)=O,"[-0.386056, 0.203042, -0.140535, -0.062837, -0.1516, -0.015415, -0.171907, 0.452801, -0.510005, -0.136893, -0.129282, -0.115864, -0.148035, 0.056958, -0.37245, 1.147424, -0.668935, -0.668935, 0.131307, 0.131307, 0.131307, 0.130467, 0.130999, 0.143151, 0.106296, 0.077658, 0.077658, 0.072511, 0.072511, 0.085855, 0.085855, 0.073477, 0.184084, 0.184084]"
CC1(C)OC(C)(C(O)C2CCCCC2)CCC1C(=O)[O-],"[-0.418522, 0.382408, -0.418522, -0.362841, 0.277694, -0.422859, 0.142144, -0.629464, -0.018591, -0.155607, -0.121941, -0.125332, -0.121941, -0.155607, -0.225865, -0.11417, -0.207821, 0.724857, -0.792449, -0.873653, 0.11509, 0.11509, 0.11509, 0.11509, 0.11509, 0.11509, 0.117757, 0.117757, 0.117757, 0.033467, 0.421705, 0.059828, 0.06787, 0.06787, 0.062713, 0.062713, 0.060875, 0.060875, 0.062713, 0.062713, 0.06787, 0.06787, 0.091735, 0.091735, 0.079172, 0.079172, 0.093369]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)[O-],"[-0.118973, -0.260953, 0.191233, 0.076943, -0.088481, -0.192576, 0.165129, -0.120043, -0.146604, -0.171206, 1.316404, -0.757605, -0.757605, -0.768939, 0.105668, 0.105668, 0.105668, 0.170668, 0.145605]"
CC(C)(C)OC(=O)N1CCCC(c2c(O)cccc2F)C1,"[-0.432599, 0.457638, -0.432599, -0.432599, -0.361415, 0.702589, -0.680735, -0.243239, -0.018035, -0.143921, -0.164366, 0.016204, -0.175354, 0.308035, -0.534794, -0.281121, -0.048244, -0.283491, 0.264098, -0.154032, -0.049729, 0.125505, 0.125505, 0.125505, 0.125505, 0.125505, 0.125505, 0.125505, 0.125505, 0.125505, 0.077156, 0.077156, 0.082976, 0.082976, 0.080743, 0.080743, 0.06803, 0.459737, 0.139217, 0.115431, 0.138134, 0.077933, 0.077933]"
CCC(C)Oc1cccc(-c2cc(CO)c(=O)[nH]n2)c1,"[-0.322141, -0.141256, 0.250487, -0.407025, -0.319799, 0.283128, -0.233996, -0.059913, -0.176453, 0.05262, 0.172204, -0.151895, -0.038769, 0.101563, -0.619186, 0.493503, -0.695515, -0.167546, -0.257055, -0.263349, 0.101819, 0.101819, 0.101819, 0.080737, 0.080737, 0.044912, 0.122167, 0.122167, 0.122167, 0.128968, 0.113339, 0.115239, 0.14757, 0.081227, 0.081227, 0.452575, 0.369735, 0.132169]"
O[C@@H]1C(C)=CC[C@@H](C(=C)C[NH2+][C@H]2[C@@H]3C[C@@H]4C[C@H]2C[C@H](C3)C4)[C@H]1O,"[-0.637401, 0.153168, 0.049519, -0.372834, -0.159075, -0.150471, -0.079048, 0.108795, -0.402297, -0.059604, -0.209753, 0.078715, -0.01762, -0.189004, 0.038923, -0.184761, -0.021421, -0.198359, 0.043038, -0.199089, -0.19576, 0.178421, -0.607093, 0.424706, 0.040251, 0.120075, 0.123667, 0.116683, 0.106767, 0.100864, 0.095125, 0.077252, 0.141388, 0.1558, 0.124638, 0.126926, 0.315028, 0.35186, 0.084601, 0.074391, 0.076914, 0.081955, 0.053663, 0.077641, 0.08339, 0.069528, 0.086729, 0.086255, 0.052554, 0.084816, 0.085115, 0.074129, 0.074373, 0.05516, 0.41077]"
s1c(S[C@@H](C(=O)OC)C2CCCCC2)cnc1NC(=O)C,"[0.028922, -0.097631, -0.034275, -0.17401, 0.603895, -0.610474, -0.218924, -0.131296, 0.022453, -0.157618, -0.116945, -0.117719, -0.116945, -0.157618, 0.039992, -0.469744, 0.344025, -0.417378, 0.694962, -0.656156, -0.503766, 0.134879, 0.114281, 0.114281, 0.114281, 0.063526, 0.072132, 0.072132, 0.063648, 0.063648, 0.060907, 0.060907, 0.063648, 0.063648, 0.072132, 0.072132, 0.132885, 0.388736, 0.172817, 0.172817, 0.172817]"
S(c1ccccc1)C[C@@]12NC(=O)O[C@@H]([C@@H]1C#CC)CCC2,"[-0.131081, 0.066363, -0.140742, -0.087651, -0.106094, -0.087651, -0.140742, -0.23065, 0.28085, -0.500353, 0.763967, -0.765638, -0.376548, 0.212233, -0.068191, -0.169484, -0.033301, -0.288153, -0.194489, -0.10792, -0.218129, 0.118002, 0.11266, 0.108922, 0.11266, 0.118002, 0.118913, 0.118913, 0.365372, 0.076695, 0.12376, 0.137265, 0.137265, 0.137265, 0.098082, 0.098082, 0.078217, 0.078217, 0.092556, 0.092556]"
CN1c2cc(F)ccc2NC(=O)C2C[NH2+]CCC12,"[-0.221129, -0.212546, 0.116549, -0.306511, 0.304735, -0.167773, -0.238003, -0.138533, 0.124763, -0.416838, 0.57829, -0.672394, -0.184085, -0.000386, -0.197121, 0.003906, -0.213426, 0.11776, 0.11959, 0.110872, 0.097173, 0.159416, 0.149812, 0.140841, 0.371693, 0.124189, 0.09454, 0.116795, 0.356564, 0.393167, 0.108709, 0.10686, 0.115463, 0.095051, 0.062006]"
Cc1nn2c(=O)c(CC(F)(F)F)c(C)[nH]c2c1C[NH+](C)C,"[-0.396093, 0.273711, -0.453517, 0.007314, 0.485754, -0.612445, -0.196119, -0.351397, 0.793241, -0.261107, -0.261107, -0.261107, 0.326987, -0.425616, -0.324098, 0.252693, -0.220673, -0.05903, 0.076991, -0.253526, -0.253526, 0.145829, 0.145829, 0.145829, 0.168752, 0.168752, 0.159228, 0.159228, 0.159228, 0.369597, 0.144001, 0.144001, 0.3158, 0.147765, 0.147765, 0.147765, 0.147765, 0.147765, 0.147765]"
C[NH2+]CC(C)(O)c1c(OC)cc(C)c(Cl)c1C,"[-0.209735, -0.116782, -0.100291, 0.363426, -0.44743, -0.580272, -0.185221, 0.230154, -0.180558, -0.137687, -0.308599, 0.133092, -0.367229, -0.007878, -0.12968, 0.099946, -0.373023, 0.129569, 0.129569, 0.129569, 0.355521, 0.355521, 0.117344, 0.117344, 0.124801, 0.124801, 0.124801, 0.43596, 0.106883, 0.106883, 0.106883, 0.133887, 0.122231, 0.122231, 0.122231, 0.117247, 0.117247, 0.117247]"
CN1C(=[NH2+])[C@H](c2cccc(F)c2)[NH+]=C1c1ccccc1,"[-0.249131, -0.069308, 0.440758, -0.494779, 0.019308, 0.074789, -0.17185, -0.040394, -0.224402, 0.308731, -0.165446, -0.268508, -0.290357, 0.391484, -0.039367, -0.103688, -0.083407, -0.060807, -0.083407, -0.103688, 0.162118, 0.162118, 0.162118, 0.426059, 0.426059, 0.206173, 0.124992, 0.120973, 0.156606, 0.181183, 0.415379, 0.146544, 0.126589, 0.123427, 0.126589, 0.146544]"
COc1ccc(-c2noc(CC(=O)C(C)C)n2)cc1OC,"[-0.132073, -0.19382, 0.174863, -0.215025, -0.090027, -0.000822, 0.32679, -0.337264, -0.094172, 0.469661, -0.396935, 0.526972, -0.524133, -0.005373, -0.352844, -0.352844, -0.527309, -0.201487, 0.142361, -0.274136, -0.129599, 0.106055, 0.106055, 0.106055, 0.141878, 0.116079, 0.191222, 0.191222, 0.09573, 0.11347, 0.11347, 0.11347, 0.11347, 0.11347, 0.11347, 0.133937, 0.106055, 0.106055, 0.106055]"
CC(O)(Cn1ncc2ccccc12)c1ccccc1,"[-0.436133, 0.349039, -0.639407, -0.135549, 0.093337, -0.375123, -0.04442, -0.022051, -0.119211, -0.126781, -0.081763, -0.177507, 0.104613, 0.007982, -0.135912, -0.098051, -0.110673, -0.099794, -0.137115, 0.126913, 0.126913, 0.126913, 0.434304, 0.113408, 0.113408, 0.139423, 0.12156, 0.106823, 0.110945, 0.127001, 0.10841, 0.107169, 0.10575, 0.107169, 0.10841]"
NC(=O)c1sccc1Cc1cccc(Cl)c1,"[-0.663983, 0.656661, -0.71415, -0.210778, 0.084968, -0.178245, -0.167499, 0.090172, -0.200912, 0.136529, -0.164148, -0.063469, -0.18524, 0.164514, -0.156421, -0.227975, 0.389406, 0.389406, 0.169158, 0.137999, 0.108995, 0.108995, 0.107842, 0.114658, 0.135639, 0.137876]"
O1O[C@@H](C2CCCCC2)[C@@H]2O[C@@H]2[C@H]1c1ccccc1,"[-0.218518, -0.158498, 0.087165, -0.020614, -0.156053, -0.119676, -0.125245, -0.119676, -0.156053, 0.059299, -0.373038, 0.053671, 0.092852, 0.033757, -0.145301, -0.092712, -0.109561, -0.092712, -0.145301, 0.067008, 0.069642, 0.075047, 0.075047, 0.068196, 0.068196, 0.065341, 0.065341, 0.068196, 0.068196, 0.075047, 0.075047, 0.101961, 0.109365, 0.108041, 0.111377, 0.108249, 0.107288, 0.108249, 0.111377]"
CC([NH2+]C1(CNS(C)(=O)=O)CCOCC1)c1ccccc1,"[-0.394256, 0.15354, -0.314506, 0.266959, -0.064416, -0.543437, 1.331402, -0.569275, -0.674612, -0.674612, -0.271103, 0.078835, -0.315533, 0.078835, -0.271103, 0.030447, -0.144537, -0.088675, -0.098161, -0.088675, -0.144537, 0.134421, 0.134421, 0.134421, 0.104129, 0.356013, 0.356013, 0.100134, 0.100134, 0.294492, 0.217869, 0.217869, 0.217869, 0.126834, 0.126834, 0.067118, 0.067118, 0.067118, 0.067118, 0.126834, 0.126834, 0.124848, 0.107983, 0.108166, 0.107983, 0.124848]"
O=C1CC(c2ccc(F)cc2F)C(C(=O)[O-])CN1,"[-0.760277, 0.615883, -0.309906, 0.02689, -0.074411, -0.078164, -0.258712, 0.32422, -0.165244, -0.371324, 0.280697, -0.145233, -0.170421, 0.70429, -0.786275, -0.854358, 0.030768, -0.40636, 0.127161, 0.127161, 0.073653, 0.121974, 0.148327, 0.183274, 0.089497, 0.07761, 0.07761, 0.371669]"
OC(c1ccccc1)(c1ccccc1)[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2,"[-0.632092, 0.253318, 0.017308, -0.141143, -0.092564, -0.106745, -0.096584, -0.132309, 0.009737, -0.130354, -0.093593, -0.104122, -0.090885, -0.130523, -0.03224, -0.226187, 0.14002, -0.030612, -0.236017, 0.143872, -0.21185, -0.188926, -0.187902, 0.425665, 0.120717, 0.107432, 0.10719, 0.110116, 0.093669, 0.108915, 0.106881, 0.103433, 0.104492, 0.099816, 0.081475, 0.098998, 0.097235, 0.09057, 0.338705, 0.145991, 0.141027, 0.142026, 0.089755, 0.090013, 0.094952, 0.095708, 0.100713, 0.112035, 0.092863]"
CN(C)c1c[nH+]ccc1NC(=O)c1ccc(OCC(F)(F)F)nn1,"[-0.238491, -0.121145, -0.228967, 0.045871, 0.026819, -0.128654, 0.107559, -0.22282, 0.247887, -0.375941, 0.550808, -0.543546, 0.054137, -0.071024, -0.166155, 0.401147, -0.206185, -0.17503, 0.777341, -0.251266, -0.253467, -0.253067, -0.291814, -0.218585, 0.109349, 0.109349, 0.109349, 0.109349, 0.109349, 0.109349, 0.168262, 0.385033, 0.167998, 0.166795, 0.327082, 0.16655, 0.183048, 0.156863, 0.156863]"
CCNc1nc(NCOC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.358173, 0.091996, -0.375812, 0.603843, -0.700683, 0.609819, -0.430163, 0.204391, -0.324537, -0.125617, -0.682132, 0.632649, -0.29436, 0.357088, -0.13251, -0.174061, 0.4641, -0.679894, 0.147684, -0.252163, -0.328335, -0.618516, 0.116566, 0.115745, 0.112416, 0.058666, 0.066995, 0.35022, 0.355478, 0.073483, 0.063637, 0.108753, 0.089194, 0.090569, 0.184781, 0.16873, 0.132289, 0.132132, 0.145731]"
Fc1c2c(cc(N3C(=O)O[C@@H](CNC(=O)C)C3)c1)CCCCC2=O,"[-0.149849, 0.323597, -0.252893, 0.155995, -0.28866, 0.265773, -0.187128, 0.690185, -0.631925, -0.336941, 0.177805, -0.055688, -0.417429, 0.661787, -0.751117, -0.492161, -0.090841, -0.338526, -0.172154, -0.128108, -0.105849, -0.260196, 0.522668, -0.59006, 0.140961, 0.087858, 0.111214, 0.111214, 0.365137, 0.161595, 0.161595, 0.161595, 0.118352, 0.118352, 0.159229, 0.101003, 0.101003, 0.081111, 0.081111, 0.081035, 0.081035, 0.114158, 0.114158]"
Brc1c2c(ccc1)Oc1c(cccc1)S2(=O)=O,"[-0.07925, 0.132728, -0.264915, 0.284158, -0.196783, -0.016963, -0.153546, -0.194717, 0.26863, -0.219962, -0.056493, -0.102032, -0.038347, -0.194753, 1.14097, -0.658117, -0.658834, 0.163614, 0.137603, 0.149181, 0.141017, 0.127053, 0.128065, 0.161695]"
[NH3+]CCC(O)c1nnc(-c2cnc(Cl)cn2)o1,"[-0.445929, 0.066611, -0.220956, 0.1804, -0.587008, 0.327315, -0.304919, -0.331315, 0.32828, 0.101513, 0.074455, -0.335696, 0.27433, -0.084366, 0.017236, -0.282648, -0.195299, 0.397714, 0.397714, 0.397714, 0.096279, 0.096279, 0.108052, 0.108052, 0.085321, 0.433456, 0.144328, 0.153086]"
Cc1nn(-c2cccc(Br)c2)c(C)c1N,"[-0.366854, 0.165384, -0.495726, 0.083236, 0.173428, -0.175266, -0.049711, -0.161288, 0.132317, -0.138255, -0.227405, 0.073564, -0.371419, 0.057155, -0.699465, 0.128643, 0.128643, 0.128643, 0.127364, 0.122092, 0.132685, 0.150744, 0.133134, 0.133134, 0.133134, 0.341044, 0.341044]"
O[C@@H](C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1)CO,"[-0.650747, 0.177757, -0.001865, -0.224094, -0.261147, 0.565114, -0.677536, 0.535765, -0.147795, -0.007749, -0.146933, -0.121053, -0.144823, -0.009122, -0.646466, 0.530133, -0.136333, -0.011449, -0.147105, -0.119488, -0.145878, -0.016731, -0.676168, 0.078194, -0.631675, 0.456054, 0.053061, 0.125054, 0.328587, 0.066891, 0.077888, 0.07922, 0.086809, 0.068633, 0.06846, 0.087052, 0.078784, 0.066758, 0.071757, 0.064686, 0.071403, 0.078167, 0.087562, 0.068936, 0.067808, 0.078568, 0.085202, 0.068359, 0.075737, 0.065347, 0.073382, 0.43703]"
O=C1N=C(N=[N+]=[N-])NNC12c1c(cccc1)-c1c2cccc1,"[-0.62502, 0.581839, -0.675271, 0.535082, -0.329737, 0.436231, -0.13899, -0.268231, -0.299365, 0.046518, -0.012194, 0.02545, -0.133362, -0.094283, -0.095972, -0.126243, 0.019276, -0.00182, -0.13193, -0.096205, -0.094068, -0.130732, 0.376637, 0.32717, 0.118443, 0.10797, 0.107453, 0.116207, 0.119393, 0.109833, 0.110312, 0.11561]"
Oc1cc2c(cc1)C[C@H]1[N@@H+](CC=C)[C@H](C)C[C@]2(C)C1,"[-0.580732, 0.329451, -0.278764, 0.020391, 0.018813, -0.122173, -0.267344, -0.221476, 0.142784, -0.084212, -0.061686, -0.070464, -0.294118, 0.167326, -0.402415, -0.235425, 0.17164, -0.387387, -0.254907, 0.465916, 0.127325, 0.112412, 0.13774, 0.107363, 0.109819, 0.10262, 0.312226, 0.124146, 0.138757, 0.114492, 0.148013, 0.140286, 0.092079, 0.137875, 0.128032, 0.122217, 0.09671, 0.118624, 0.116778, 0.115449, 0.115816, 0.11458, 0.111425]"
Cn1ncc(N2CCC(CNC(=O)Cn3nnnc3N)C2)cc1=O,"[-0.250848, 0.106998, -0.253169, -0.059545, 0.208513, -0.063994, -0.027735, -0.168749, 0.000445, 0.001037, -0.39799, 0.577962, -0.682854, -0.182582, 0.04597, -0.162263, -0.148147, -0.492368, 0.481204, -0.673875, -0.059912, -0.405958, 0.479275, -0.729537, 0.126331, 0.126331, 0.126331, 0.122407, 0.080668, 0.080668, 0.090598, 0.090598, 0.073866, 0.084435, 0.084435, 0.336663, 0.153964, 0.153964, 0.399817, 0.399817, 0.086711, 0.086711, 0.153804]"
COC(=O)CC([NH3+])C(=O)c1c(C)c(C)cc(C)c1C,"[-0.134539, -0.249686, 0.657221, -0.572221, -0.361418, 0.08951, -0.442922, 0.433941, -0.468236, -0.173558, 0.072405, -0.37469, 0.103094, -0.365256, -0.22007, 0.103094, -0.365256, 0.072405, -0.37469, 0.115312, 0.115312, 0.115312, 0.16982, 0.16982, 0.137903, 0.38906, 0.38906, 0.38906, 0.12544, 0.12544, 0.12544, 0.119225, 0.119225, 0.119225, 0.112227, 0.119225, 0.119225, 0.119225, 0.12544, 0.12544, 0.12544]"
COC1CCC(c2cnn(Cc3ccccc3)c2)n2nc(N)nc21,"[-0.131147, -0.299943, 0.134962, -0.18529, -0.177427, 0.092473, -0.072268, -0.044667, -0.420786, 0.193711, -0.105866, 0.075038, -0.149996, -0.093402, -0.105514, -0.093402, -0.149996, -0.131486, 0.082694, -0.552883, 0.546163, -0.733003, -0.607966, 0.23919, 0.091721, 0.091721, 0.091721, 0.077571, 0.096485, 0.096485, 0.101968, 0.101968, 0.094863, 0.127145, 0.115412, 0.115412, 0.111214, 0.108854, 0.107753, 0.108854, 0.111214, 0.172859, 0.383796, 0.383796]"
CC(=O)Nc1cc2[nH]cnc2c(Br)n1,"[-0.498034, 0.692048, -0.699168, -0.439456, 0.409585, -0.341558, 0.220964, -0.284416, 0.222643, -0.522743, 0.037712, 0.222131, -0.117495, -0.481704, 0.170149, 0.170149, 0.170149, 0.362588, 0.172113, 0.386361, 0.147983]"
Nc1cc(Br)cc2c1N(C(=O)C[NH3+])CC2,"[-0.699284, 0.251429, -0.281499, 0.129885, -0.151656, -0.24966, 0.075717, 0.004122, -0.151287, 0.489019, -0.5894, -0.107709, -0.423367, -0.01781, -0.170629, 0.342464, 0.342464, 0.1518, 0.137251, 0.15291, 0.15291, 0.403038, 0.403038, 0.403038, 0.092748, 0.092748, 0.108859, 0.108859]"
CN(C)c1cc(=O)c2cccc(-c3ccccc3)c2o1,"[-0.221543, -0.05636, -0.221543, 0.405057, -0.489381, 0.469783, -0.690923, -0.133775, -0.083929, -0.107411, -0.108859, -0.033137, 0.069555, -0.140178, -0.092738, -0.104834, -0.092738, -0.140178, 0.204482, -0.198174, 0.116574, 0.116574, 0.116574, 0.116574, 0.116574, 0.116574, 0.16588, 0.112271, 0.117838, 0.119667, 0.114083, 0.10815, 0.10725, 0.10815, 0.114083]"
O=C(c1cscn1)N1CCC2(C1)C[NH+](CCCc1ccccc1)C2,"[-0.676561, 0.495391, 0.084986, -0.238647, 0.132892, 0.022523, -0.396717, -0.129916, -0.015959, -0.197424, 0.125197, -0.075959, -0.108486, 0.035513, -0.055081, -0.147006, -0.166581, 0.105224, -0.164573, -0.098826, -0.117134, -0.096958, -0.162577, -0.105974, 0.205822, 0.173395, 0.082637, 0.083383, 0.102108, 0.108348, 0.10064, 0.094691, 0.137857, 0.135451, 0.335675, 0.112803, 0.113009, 0.085608, 0.091945, 0.090582, 0.087727, 0.11094, 0.105367, 0.105018, 0.103055, 0.111337, 0.133893, 0.141362]"
COc1ccccc1-n1[nH]c(C)c(CC(C)C)c1=O,"[-0.131085, -0.202279, 0.18559, -0.232533, -0.078476, -0.123636, -0.153603, 0.045357, -0.085073, -0.316912, 0.271415, -0.390242, -0.212618, -0.148677, 0.129203, -0.366237, -0.366237, 0.45596, -0.66019, 0.109078, 0.109078, 0.109078, 0.132615, 0.113117, 0.110943, 0.124372, 0.315371, 0.142982, 0.142982, 0.142982, 0.084349, 0.084349, 0.041961, 0.102836, 0.102836, 0.102836, 0.102836, 0.102836, 0.102836]"
O=c1n2c3c([nH]1)cccc3CN(C(=C)C)[C@H](C(C)C)C2,"[-0.716682, 0.636306, -0.173285, 0.023804, 0.159124, -0.432549, -0.192933, -0.108264, -0.172665, 0.022096, -0.052702, -0.294666, 0.290854, -0.433718, -0.418499, 0.066954, 0.090077, -0.367795, -0.367795, -0.074635, 0.408437, 0.133665, 0.108437, 0.115898, 0.075137, 0.075137, 0.145802, 0.145802, 0.129143, 0.129143, 0.129143, 0.049134, 0.057013, 0.105312, 0.105312, 0.105312, 0.105312, 0.105312, 0.105312, 0.091608, 0.091608]"
N#CC1(C#N)[C@H]2C=C[C@H](CC2)[C@@]1(Cl)C(F)(F)F,"[-0.411469, 0.280461, 0.03246, 0.280461, -0.411469, 0.011818, -0.140953, -0.113564, -0.031359, -0.1465, -0.158286, -0.023955, -0.087101, 0.70844, -0.227743, -0.227743, -0.227743, 0.12238, 0.135747, 0.134312, 0.119162, 0.093026, 0.093026, 0.098294, 0.098294]"
Cc1sc2ncn(C(CO)CC(C)C)c(=O)c2c1C,"[-0.358604, 0.03726, 0.000925, 0.182298, -0.475719, 0.227355, -0.150946, 0.084047, 0.068961, -0.616067, -0.225518, 0.138449, -0.366109, -0.366109, 0.515478, -0.615125, -0.207703, 0.081095, -0.348965, 0.133303, 0.133303, 0.133303, 0.127823, 0.073569, 0.070801, 0.070801, 0.44073, 0.092601, 0.092601, 0.042973, 0.103341, 0.103341, 0.103341, 0.103341, 0.103341, 0.103341, 0.12105, 0.12105, 0.12105]"
ClCC[N+](Cc1sc([N+]([O-])=O)cc1)(CCCl)C,"[-0.175373, -0.071114, -0.107572, 0.214645, -0.135518, 0.052364, 0.114751, -0.037564, 0.610483, -0.438233, -0.417667, -0.08525, -0.141136, -0.091704, -0.070963, -0.172385, -0.303304, 0.139091, 0.134637, 0.148034, 0.138757, 0.173747, 0.172303, 0.168046, 0.173854, 0.142763, 0.101459, 0.131687, 0.13712, 0.155488, 0.168717, 0.169837]"
CNC(=O)OCc1ncn(-c2ccccc2)c1COC(=O)NC,"[-0.147297, -0.414207, 0.725904, -0.738015, -0.320945, 0.037142, 0.084664, -0.551899, 0.121598, -0.035945, 0.159372, -0.168883, -0.075098, -0.095051, -0.075098, -0.168883, 0.021161, 0.025896, -0.33644, 0.72384, -0.696636, -0.414995, -0.147297, 0.100748, 0.100748, 0.100748, 0.367874, 0.098077, 0.098077, 0.14624, 0.135262, 0.114028, 0.110825, 0.114028, 0.135262, 0.097541, 0.097541, 0.367874, 0.100748, 0.100748, 0.100748]"
Oc1cc([C@@]23[C@H](C[N@H+](CC)CC2)Cc2c4c([nH]c2C3)cccc4)ccc1,"[-0.575293, 0.340592, -0.286812, 0.077187, 0.086965, -0.038319, -0.071511, -0.011842, 0.007025, -0.357797, -0.029651, -0.215219, -0.155766, -0.110127, -0.04658, 0.163428, -0.339323, 0.161379, -0.229392, -0.208757, -0.133971, -0.156157, -0.146431, -0.195727, -0.063593, -0.26034, 0.462085, 0.130337, 0.079706, 0.111915, 0.113439, 0.338471, 0.113087, 0.104604, 0.130952, 0.120089, 0.12294, 0.108007, 0.106749, 0.113912, 0.095228, 0.090055, 0.089333, 0.360999, 0.109738, 0.100435, 0.127206, 0.104432, 0.103203, 0.108628, 0.107442, 0.107032, 0.136009]"
COC(=O)c1c(CC(C)C)csc1NC(=O)CC1C=CCC1,"[-0.132743, -0.243517, 0.624303, -0.59828, -0.274351, 0.117611, -0.197062, 0.133946, -0.365409, -0.365409, -0.271669, 0.072331, 0.181498, -0.399436, 0.632606, -0.615658, -0.321464, 0.077013, -0.180485, -0.120942, -0.112882, -0.152197, 0.114282, 0.114282, 0.114282, 0.090631, 0.090631, 0.0428, 0.102577, 0.102577, 0.102577, 0.102577, 0.102577, 0.102577, 0.169398, 0.324281, 0.132444, 0.132444, 0.054282, 0.104293, 0.107239, 0.074692, 0.074692, 0.078028, 0.078028]"
Cc1c(C#N)c(N)nc2c1C(N)=Nc1ccccc1S2,"[-0.399848, 0.222228, -0.153345, 0.339027, -0.488933, 0.474227, -0.812341, -0.482936, 0.239474, -0.153787, 0.466244, -0.652745, -0.605435, 0.212434, -0.178462, -0.078676, -0.116209, -0.117884, -0.027122, -0.099437, 0.147169, 0.147169, 0.147169, 0.370574, 0.370574, 0.385431, 0.385431, 0.120837, 0.11143, 0.111286, 0.116457]"
CCOC(=O)C1(O)CCN(C(=O)c2ncc(C(C)(C)C)o2)CC1,"[-0.363996, 0.125792, -0.273718, 0.547991, -0.595962, 0.241596, -0.622471, -0.240465, -0.020072, -0.124892, 0.438616, -0.640504, 0.253741, -0.448203, -0.096056, 0.169458, 0.211026, -0.382259, -0.380363, -0.383818, -0.181467, 0.004222, -0.222772, 0.119359, 0.119359, 0.119359, 0.073818, 0.073818, 0.43243, 0.117821, 0.117821, 0.091815, 0.091815, 0.159544, 0.116483, 0.116483, 0.116483, 0.116483, 0.116483, 0.116483, 0.116483, 0.116483, 0.116483, 0.091815, 0.091815, 0.117821, 0.117821]"
CC(C)CC(C)(C)C(=O)N1CCC(O)(C(F)(F)F)CC1,"[-0.363521, 0.130044, -0.363521, -0.204008, 0.127258, -0.384059, -0.384059, 0.477282, -0.67863, -0.160629, -0.00394, -0.237122, 0.196499, -0.618028, 0.671148, -0.245029, -0.245029, -0.245029, -0.237122, -0.00394, 0.101223, 0.101223, 0.101223, 0.035408, 0.101223, 0.101223, 0.101223, 0.074704, 0.074704, 0.119028, 0.119028, 0.119028, 0.119028, 0.119028, 0.119028, 0.082231, 0.082231, 0.121796, 0.121796, 0.449007, 0.121796, 0.121796, 0.082231, 0.082231]"
CC(C)([NH3+])c1ncc(-c2cccc(Br)c2)o1,"[-0.429758, 0.313867, -0.429758, -0.519635, 0.30884, -0.444655, -0.081325, 0.148739, 0.046178, -0.133163, -0.063963, -0.144405, 0.120964, -0.139737, -0.179529, -0.183205, 0.146161, 0.146161, 0.146161, 0.146161, 0.146161, 0.146161, 0.415915, 0.415915, 0.415915, 0.164316, 0.124755, 0.120954, 0.133085, 0.142725]"
O=C(N(N=[NH+]c1ccc(C)cc1)C)NCCc1ccc(O)cc1,"[-0.642554, 0.613085, 0.067022, 0.05526, -0.087566, 0.156252, -0.161743, -0.130613, 0.177173, -0.381793, -0.134743, -0.157294, -0.298285, -0.393924, 0.027052, -0.202367, 0.0655, -0.123799, -0.249343, 0.33187, -0.570369, -0.220778, -0.138915, 0.349555, 0.133779, 0.121237, 0.122247, 0.12242, 0.123998, 0.117035, 0.149325, 0.163959, 0.174348, 0.164551, 0.388733, 0.100889, 0.048533, 0.094873, 0.086273, 0.112187, 0.13875, 0.452551, 0.126012, 0.109619]"
Cc1cc(C=CC=Cc2ccc(N(C)C)cc2)cc(C)[o+]1,"[-0.442601, 0.406815, -0.293079, 0.236555, -0.197835, -0.011287, -0.133047, -0.082596, 0.050551, -0.111349, -0.207819, 0.190085, -0.097309, -0.22962, -0.22962, -0.207819, -0.111349, -0.293079, 0.406815, -0.442601, -0.163892, 0.161118, 0.161118, 0.161118, 0.187429, 0.138474, 0.122698, 0.122698, 0.120437, 0.114325, 0.122109, 0.107557, 0.107557, 0.107557, 0.107557, 0.107557, 0.107557, 0.122109, 0.114325, 0.187429, 0.161118, 0.161118, 0.161118]"
s1n(-c2ccc(N3CCOCC3)cc2)c(=O)cc1,"[0.160001, -0.197304, 0.173219, -0.168981, -0.185415, 0.169507, -0.188835, -0.067268, 0.052641, -0.364483, 0.052641, -0.067268, -0.185415, -0.168981, 0.526506, -0.646426, -0.276234, -0.111453, 0.124019, 0.120879, 0.085222, 0.085222, 0.070503, 0.070503, 0.070503, 0.070503, 0.085222, 0.085222, 0.120879, 0.124019, 0.173883, 0.206967]"
CC(C[NH3+])N(C)c1cc(C(F)(F)F)ccc1Cl,"[-0.396299, 0.124521, -0.001638, -0.433764, -0.22137, -0.233083, 0.126832, -0.143375, -0.131675, 0.766293, -0.253389, -0.255091, -0.261505, -0.076426, -0.136946, 0.085396, -0.086214, 0.133534, 0.123917, 0.115589, 0.036126, 0.097625, 0.103415, 0.39854, 0.398737, 0.393765, 0.10548, 0.117898, 0.084529, 0.137472, 0.137582, 0.143523]"
S(=O)(=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)C1)N,"[1.40817, -0.639926, -0.623503, -0.401978, 0.181098, 0.13625, -0.597153, 0.155855, -0.626696, 0.061813, -0.071581, 0.272981, -0.553175, 0.288523, -0.58666, 0.450156, -0.636222, -0.042187, -0.48025, 0.133475, -0.261743, -0.801932, 0.068423, 0.068147, 0.423175, 0.067773, 0.421486, 0.093304, 0.086661, 0.386031, 0.392239, 0.152965, 0.120694, 0.107608, 0.419964, 0.426214]"
COc1cc(C)c(Cl)c(C)c1C([NH3+])Cn1cccn1,"[-0.131615, -0.199548, 0.231354, -0.298999, 0.141023, -0.369508, -0.008577, -0.119265, 0.088546, -0.383849, -0.157108, 0.153804, -0.462897, -0.143741, 0.182892, -0.075816, -0.245562, -0.003448, -0.409228, 0.10774, 0.10774, 0.10774, 0.137272, 0.125215, 0.125215, 0.125215, 0.132353, 0.132353, 0.132353, 0.095434, 0.394572, 0.394572, 0.394572, 0.135487, 0.135487, 0.154589, 0.146524, 0.127109]"
C[NH+](Cc1ccccc1)Cn1nnc(-c2ccc(C(N)=O)cc2)n1,"[-0.254127, 0.033738, -0.108971, 0.067061, -0.145278, -0.094081, -0.095453, -0.094856, -0.144158, -0.021202, 0.238436, -0.112712, -0.294603, 0.270231, 0.016334, -0.098445, -0.113782, -0.032822, 0.637443, -0.686106, -0.728575, -0.112219, -0.097715, -0.331148, 0.14843, 0.14843, 0.14843, 0.340787, 0.133674, 0.133674, 0.126059, 0.110964, 0.11065, 0.110964, 0.126059, 0.181047, 0.181047, 0.121106, 0.132024, 0.398269, 0.398269, 0.132024, 0.121106]"
S(/C(N1CC[NH+](C)CC1)=C\c1[n+](C)cccc1)C,"[-0.044384, 0.165405, -0.080878, -0.054403, -0.070508, 0.042827, -0.250443, -0.071174, -0.071198, -0.395129, 0.238014, 0.113568, -0.261243, 0.021776, -0.140386, 0.004656, -0.179367, -0.350554, 0.112567, 0.107551, 0.133716, 0.1444, 0.342772, 0.141128, 0.148959, 0.141934, 0.137005, 0.137652, 0.107673, 0.093742, 0.152194, 0.148879, 0.155372, 0.136321, 0.167027, 0.152408, 0.138695, 0.147239, 0.14717, 0.162681, 0.126337]"
Cc1nc(C2CCN2S(C)(=O)=O)cc(N(C)CCO)n1,"[-0.444037, 0.506183, -0.529531, 0.276965, 0.102034, -0.192953, 0.005204, -0.376984, 1.285127, -0.55664, -0.670817, -0.669961, -0.353621, 0.380394, -0.098024, -0.229533, -0.0778, 0.115779, -0.635482, -0.509684, 0.143085, 0.140383, 0.147544, 0.085216, 0.093359, 0.110471, 0.086368, 0.085478, 0.215381, 0.199418, 0.215241, 0.133761, 0.115464, 0.107387, 0.131543, 0.098527, 0.087508, 0.055998, 0.07368, 0.34757]"
O(c1c2nc(C)c(CC(=[NH2+])N)n2ccc1)Cc1ccccc1,"[-0.225537, 0.168002, 0.196869, -0.599344, 0.214564, -0.380964, 0.000968, -0.319908, 0.598636, -0.627222, -0.625272, 0.02683, -0.05547, -0.12059, -0.233705, 0.026895, 0.064392, -0.146949, -0.095384, -0.107944, -0.096635, -0.152958, 0.13232, 0.136356, 0.128683, 0.183093, 0.169237, 0.374389, 0.414989, 0.407208, 0.405295, 0.141164, 0.133624, 0.144924, 0.088502, 0.088136, 0.104068, 0.109887, 0.106693, 0.106892, 0.115265]"
Clc1sc2[nH]c(O)c(C#N)c(=O)c2c1-c1ccc(O)cc1,"[-0.045502, -0.010208, 0.072195, 0.167526, -0.338826, 0.52077, -0.489675, -0.324075, 0.378885, -0.561906, 0.44485, -0.613305, -0.173063, 0.004214, 0.036739, -0.110605, -0.243419, 0.337648, -0.570129, -0.243419, -0.110605, 0.402028, 0.492813, 0.118661, 0.138562, 0.462623, 0.138562, 0.118661]"
COC(=O)c1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)nc1C,"[-0.132191, -0.245069, 0.641246, -0.607182, -0.321563, 0.392095, -0.420032, -0.528675, 0.577619, -0.423538, 0.551896, -0.51573, 0.367338, -0.417559, -0.095312, -0.119624, -0.099493, -0.128682, 0.08754, -0.366182, 0.197952, -0.520778, -0.550991, 0.393416, -0.420698, 0.11568, 0.11568, 0.11568, 0.14396, 0.14396, 0.14396, 0.364366, 0.143163, 0.143163, 0.143163, 0.115311, 0.112277, 0.116133, 0.118606, 0.118606, 0.118606, 0.14396, 0.14396, 0.14396]"
CCn1ncc(Br)c1-c1nc(-c2ccccc2)no1,"[-0.345286, -0.000313, 0.180898, -0.289876, -0.070481, -0.002875, -0.050233, -0.047694, 0.373343, -0.475132, 0.320643, 0.007089, -0.106067, -0.095066, -0.079218, -0.095066, -0.106067, -0.320245, -0.082059, 0.11788, 0.11788, 0.11788, 0.097212, 0.097212, 0.16397, 0.112684, 0.11671, 0.112885, 0.11671, 0.112684]"
CC([NH3+])c1cc2cc(Br)cc(Br)c2o1,"[-0.39514, 0.17621, -0.471811, 0.184774, -0.287173, 0.055481, -0.181162, 0.115657, -0.131165, -0.196678, 0.030201, -0.076603, 0.144934, -0.198155, 0.13423, 0.13423, 0.13423, 0.125238, 0.403683, 0.403683, 0.403683, 0.185966, 0.150742, 0.154944]"
Cc1sc(Br)c(N)c1C(=O)C(C)C,"[-0.372543, 0.11188, 0.027637, -0.173017, -0.056671, 0.237544, -0.661634, -0.222817, 0.483828, -0.52616, -0.001903, -0.351895, -0.351895, 0.140369, 0.140369, 0.140369, 0.342455, 0.342455, 0.086658, 0.110828, 0.110828, 0.110828, 0.110828, 0.110828, 0.110828]"
CC(C)(CC1(C)OC(=O)NC1(C)O)c1ccccc1,"[-0.389111, 0.206309, -0.389111, -0.266249, 0.280351, -0.406249, -0.387861, 0.769908, -0.744026, -0.564815, 0.465141, -0.463221, -0.638301, 0.050012, -0.149723, -0.100263, -0.118793, -0.100263, -0.149723, 0.113442, 0.113442, 0.113442, 0.113442, 0.113442, 0.113442, 0.097507, 0.097507, 0.129479, 0.129479, 0.129479, 0.414962, 0.141978, 0.141978, 0.141978, 0.458867, 0.108777, 0.104549, 0.105471, 0.104549, 0.108777]"
Cc1nccc(C2CC3CCN(S(C)(=O)=O)CC3O2)n1,"[-0.44403, 0.499513, -0.499395, 0.174765, -0.236841, 0.258313, 0.13502, -0.225123, -0.020156, -0.17217, -0.013853, -0.323811, 1.256271, -0.561576, -0.670408, -0.670408, -0.080593, 0.15755, -0.364323, -0.502574, 0.144269, 0.144269, 0.144269, 0.10522, 0.146202, 0.078241, 0.107588, 0.107588, 0.078479, 0.099538, 0.099538, 0.07976, 0.07976, 0.216068, 0.216068, 0.216068, 0.094497, 0.094497, 0.051913]"
O=C(NO)CCc1n(C)cc(C(=O)c2ccccc2)c1,"[-0.675015, 0.584086, -0.253819, -0.465977, -0.269628, -0.162294, 0.126438, 0.075855, -0.236124, -0.075259, -0.137913, 0.442109, -0.616175, -0.027603, -0.120557, -0.094452, -0.095845, -0.094452, -0.120557, -0.27496, 0.362649, 0.438112, 0.128493, 0.128493, 0.101787, 0.101787, 0.129368, 0.129368, 0.129368, 0.133844, 0.114322, 0.112655, 0.11009, 0.112655, 0.114322, 0.144831]"
CC(C)(C)OC(=O)N1Cc2nccc(Cl)c2C1,"[-0.432797, 0.454574, -0.432797, -0.432797, -0.350515, 0.691743, -0.689829, -0.197241, -0.084961, 0.240562, -0.443809, 0.120822, -0.209178, 0.153687, -0.088527, -0.056764, -0.042111, 0.12536, 0.12536, 0.12536, 0.12536, 0.12536, 0.12536, 0.12536, 0.12536, 0.12536, 0.106038, 0.106038, 0.104696, 0.156876, 0.099026, 0.099026]"
Cc1nc(Cl)cnc1I,"[-0.405011, 0.301112, -0.384704, 0.263113, -0.104456, 0.00755, -0.287792, 0.09777, -0.065562, 0.14329, 0.14329, 0.14329, 0.148109]"
COc1ccc(C2(O)Nc3cc(Br)cnc3N2)cc1,"[-0.129593, -0.250919, 0.266438, -0.2318, -0.088049, -0.094078, 0.586666, -0.664727, -0.507246, 0.146096, -0.205247, 0.047126, -0.144528, 0.00444, -0.477687, 0.326598, -0.511526, -0.088049, -0.2318, 0.106579, 0.106579, 0.106579, 0.131817, 0.114127, 0.454449, 0.353015, 0.157691, 0.103483, 0.367625, 0.114127, 0.131817]"
O=C1Nc2oc(Br)cc2NC12CC[NH2+]CC2,"[-0.607203, 0.525352, -0.403403, 0.235575, -0.204209, 0.171127, -0.082108, -0.309105, 0.063546, -0.447114, 0.1533, -0.231566, 0.005342, -0.194823, 0.005342, -0.231566, 0.398284, 0.192008, 0.331589, 0.119992, 0.119992, 0.100321, 0.100321, 0.37419, 0.37419, 0.100321, 0.100321, 0.119992, 0.119992]"
CCn1c(=O)c2c(=O)c(N)c(N)[nH]c2n(C)c1=O,"[-0.352734, 0.053311, -0.254064, 0.561286, -0.614331, -0.373601, 0.38824, -0.665286, -0.059779, -0.685405, 0.359547, -0.68339, -0.364266, 0.357513, -0.140796, -0.226285, 0.611263, -0.636864, 0.115976, 0.115976, 0.115976, 0.085039, 0.085039, 0.327041, 0.327041, 0.378115, 0.378115, 0.382238, 0.138362, 0.138362, 0.138362]"
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@](CO)(C1)C2(F)F,"[-0.432523, 0.456885, -0.432523, -0.432523, -0.348889, 0.689282, -0.660148, -0.224491, -0.03831, -0.142426, -0.135454, -0.127272, -0.171931, -0.054256, 0.087695, -0.593558, -0.076568, 0.484368, -0.238626, -0.238626, 0.126924, 0.126924, 0.126924, 0.126924, 0.126924, 0.126924, 0.126924, 0.126924, 0.126924, 0.091144, 0.091144, 0.107737, 0.080917, 0.080917, 0.075643, 0.075643, 0.07947, 0.07947, 0.065423, 0.065423, 0.402063, 0.096295, 0.096295]"
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]"
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]"
S(c1ccc(OC)cc1)c1ccc(NC(=[NH+]CC)NCC)cc1,"[-0.153264, 0.036568, -0.103038, -0.209602, 0.267333, -0.247485, -0.128248, -0.234505, -0.102704, 0.063808, -0.117458, -0.169266, 0.222455, -0.427191, 0.550403, -0.473009, 0.084413, -0.366328, -0.371553, 0.084259, -0.363617, -0.176081, -0.119726, 0.119231, 0.134445, 0.103577, 0.11368, 0.10345, 0.135444, 0.119176, 0.119733, 0.142622, 0.387904, 0.357121, 0.068472, 0.076893, 0.117163, 0.116964, 0.111478, 0.343416, 0.081799, 0.079597, 0.121767, 0.121098, 0.112047, 0.139858, 0.126901]"
C[NH+](Cc1ccccc1)CC(C)(C)[NH2+]Cc1cnc2cnccn12,"[-0.247112, 0.062145, -0.117005, 0.060903, -0.150397, -0.086949, -0.097262, -0.086949, -0.150397, -0.177033, 0.338028, -0.454751, -0.454751, -0.26377, -0.064279, 0.038308, 0.001512, -0.518348, 0.248028, 0.03344, -0.366438, 0.018585, -0.040952, 0.033745, 0.151806, 0.151806, 0.151806, 0.275927, 0.14443, 0.14443, 0.122778, 0.111391, 0.11132, 0.111391, 0.122778, 0.164808, 0.164808, 0.154213, 0.154213, 0.154213, 0.154213, 0.154213, 0.154213, 0.360094, 0.360094, 0.152122, 0.152122, 0.155578, 0.136813, 0.122805, 0.14731]"
CNC(=O)c1cn2cc(-c3cccs3)n(CC3CC3)c(=O)c2n1,"[-0.155733, -0.339421, 0.532115, -0.692175, 0.043838, -0.106434, 0.109489, -0.153219, 0.130181, -0.048414, -0.147914, -0.113424, -0.18181, 0.08928, -0.100183, -0.030067, -0.028912, -0.238344, -0.238344, 0.439148, -0.624554, 0.135917, -0.490171, 0.106026, 0.106026, 0.106026, 0.356725, 0.1898, 0.177823, 0.14693, 0.131889, 0.165325, 0.092303, 0.092303, 0.088171, 0.112451, 0.112451, 0.112451, 0.112451]"
CC(C)c1cccc2c1NC(c1cccnc1)C1CC=CC21,"[-0.359667, 0.100847, -0.359667, -0.036841, -0.159045, -0.162525, -0.159092, -0.034593, 0.130822, -0.415873, 0.09903, 0.020247, -0.074803, -0.138774, 0.094304, -0.433023, 0.04925, -0.039421, -0.155419, -0.118066, -0.162208, -0.010614, 0.104929, 0.104929, 0.104929, 0.050379, 0.104929, 0.104929, 0.104929, 0.103166, 0.100998, 0.108225, 0.297643, 0.05275, 0.12084, 0.126783, 0.089436, 0.096692, 0.071527, 0.088567, 0.088567, 0.11221, 0.113649, 0.074123]"
O=C(Nc1cc(F)cc(F)c1)NC1(CO)Cc2ccccc2C1,"[-0.656356, 0.705971, -0.462578, 0.328676, -0.38503, 0.349616, -0.162579, -0.415596, 0.349616, -0.162579, -0.38503, -0.514442, 0.265875, 0.029572, -0.599307, -0.253696, 0.063836, -0.154087, -0.115885, -0.115885, -0.154087, 0.063836, -0.253696, 0.366963, 0.16007, 0.178906, 0.16007, 0.353373, 0.065333, 0.065333, 0.412123, 0.109228, 0.109228, 0.11256, 0.104816, 0.104816, 0.11256, 0.109228, 0.109228]"
C[NH+]1CCC([NH3+])C2(CCN(C(=O)OC(C)(C)C)C2)C1,"[-0.246328, 0.041523, -0.0373, -0.217077, 0.124889, -0.456908, 0.061194, -0.228232, -0.0083, -0.268121, 0.684556, -0.606975, -0.358724, 0.456545, -0.434368, -0.434368, -0.434368, -0.091191, -0.104614, 0.145694, 0.145694, 0.145694, 0.339407, 0.119371, 0.119371, 0.121986, 0.121986, 0.127871, 0.375262, 0.375262, 0.375262, 0.111767, 0.111767, 0.08803, 0.08803, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.128554, 0.110403, 0.110403, 0.13396, 0.13396]"
COc1ccc2c(c1O)-c1cccc3c1C(C2)[NH+](C)CC3,"[-0.127816, -0.21727, 0.122139, -0.218116, -0.17083, 0.064711, -0.110851, 0.183646, -0.490786, 0.057321, -0.151643, -0.094488, -0.157608, 0.063096, -0.055848, 0.087025, -0.225847, 0.001779, -0.245945, -0.035065, -0.186954, 0.105917, 0.105917, 0.105917, 0.130528, 0.116595, 0.437771, 0.114499, 0.108583, 0.114093, 0.110417, 0.111038, 0.111038, 0.339092, 0.146849, 0.146849, 0.146849, 0.117922, 0.117922, 0.110777, 0.110777]"
CCC(O)c1c(C)nc2ccc(C(F)(F)F)cn12,"[-0.323758, -0.150594, 0.230947, -0.647323, -0.056793, 0.241284, -0.384525, -0.617635, 0.313956, -0.17943, -0.074918, -0.197432, 0.771891, -0.256203, -0.256247, -0.24846, 0.024106, 0.002545, 0.106842, 0.106842, 0.106842, 0.084973, 0.084973, 0.049135, 0.425981, 0.133283, 0.133283, 0.133283, 0.157071, 0.139434, 0.146646]"
O=C1O[C@H]2[C@@H]([C@@H](O)CC(=C)[C@H]3[C@@H]2CC(=O)C3)[C@@H]1C,"[-0.62588, 0.637898, -0.320039, 0.145792, -0.128809, 0.245357, -0.620831, -0.26358, 0.145573, -0.397507, -0.02666, -0.042586, -0.31165, 0.573751, -0.596411, -0.30479, -0.086148, -0.338836, 0.060781, 0.096626, 0.038452, 0.433757, 0.102458, 0.102458, 0.14054, 0.14054, 0.075538, 0.087219, 0.142557, 0.142557, 0.140124, 0.140124, 0.122193, 0.116478, 0.116478, 0.116478]"
C#CC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,"[-0.205028, -0.145549, 0.576412, -0.667874, -0.141442, -0.031994, -0.190499, 1.096711, -0.649135, -0.649135, -0.146492, -0.041987, -0.217867, 0.331041, -0.157251, -0.217867, -0.041987, -0.031994, 0.282169, 0.114216, 0.114216, 0.174328, 0.138325, 0.170963, 0.170963, 0.138325, 0.114216, 0.114216]"
NC(=O)c1oc2c(Br)cccc2c1N,"[-0.688291, 0.574417, -0.73623, -0.120221, -0.192535, 0.171277, 0.007802, -0.097691, -0.12354, -0.106206, -0.098424, -0.086222, 0.230508, -0.613539, 0.376835, 0.376835, 0.133547, 0.121224, 0.129856, 0.370298, 0.370298]"
CC[NH2+]C1c2ccccc2CC1[NH+](C)CCCOC,"[-0.359187, 0.036016, -0.208531, 0.049682, -0.038296, -0.124758, -0.106615, -0.086753, -0.143437, 0.076395, -0.242164, 0.055985, 0.007351, -0.253132, -0.048136, -0.19466, 0.075415, -0.315394, -0.132916, 0.122163, 0.122163, 0.122163, 0.116254, 0.116254, 0.353737, 0.353737, 0.136886, 0.135391, 0.110247, 0.108261, 0.120645, 0.133852, 0.133852, 0.122816, 0.328314, 0.151515, 0.151515, 0.151515, 0.128685, 0.128685, 0.100943, 0.100943, 0.061178, 0.061178, 0.093413, 0.093413, 0.093413]"
CC(C)(C)Cc1csc(NC(=O)N2CCC(O)C2)n1,"[-0.38546, 0.274434, -0.38546, -0.38546, -0.23902, 0.256866, -0.315822, 0.032025, 0.354266, -0.443668, 0.629361, -0.663709, -0.188929, -0.005365, -0.218428, 0.280018, -0.670027, -0.075192, -0.543205, 0.105616, 0.105616, 0.105616, 0.105616, 0.105616, 0.105616, 0.105616, 0.105616, 0.105616, 0.094232, 0.094232, 0.175147, 0.370124, 0.079825, 0.079825, 0.103159, 0.103159, 0.035788, 0.439029, 0.083857, 0.083857]"
CCOC(=O)C1C(C)=NC(CCC(=O)Nc2cc(C)on2)=C1C,"[-0.360686, 0.121735, -0.29175, 0.648021, -0.605499, -0.268117, 0.367409, -0.425369, -0.518882, 0.149538, -0.156522, -0.277021, 0.632832, -0.617256, -0.437695, 0.387507, -0.412523, 0.345966, -0.416254, -0.103464, -0.438434, 0.040288, -0.353206, 0.118388, 0.118388, 0.118388, 0.073995, 0.073995, 0.18524, 0.143253, 0.143253, 0.143253, 0.094412, 0.094412, 0.136144, 0.136144, 0.392788, 0.204837, 0.149874, 0.149874, 0.149874, 0.120957, 0.120957, 0.120957]"
C[NH2+]C(Cc1nc2ccc(C#N)cc2s1)C(=O)[O-],"[-0.186322, -0.172014, 0.021912, -0.242012, 0.254144, -0.426489, 0.202125, -0.148518, -0.105817, 0.031254, 0.326204, -0.520125, -0.127211, -0.01513, 0.01806, 0.674037, -0.775875, -0.780806, 0.127371, 0.127371, 0.127371, 0.359545, 0.359545, 0.123304, 0.149888, 0.149888, 0.145116, 0.14146, 0.161726]"
O=C1[C@H](C)[C@H]([NH+](C)C)CC/C(C)=C\CC(C)(C)[C@H](C#N)C1,"[-0.502231, 0.514524, -0.112026, -0.35829, 0.087424, 0.042063, -0.247486, -0.249965, -0.184147, -0.154493, 0.123659, -0.380398, -0.190522, -0.174906, 0.209245, -0.39928, -0.397425, -0.059851, 0.368071, -0.560374, -0.291066, 0.141798, 0.104645, 0.127285, 0.118175, 0.078955, 0.336796, 0.143987, 0.143619, 0.155746, 0.143383, 0.157013, 0.142006, 0.109682, 0.089862, 0.094417, 0.083374, 0.119345, 0.11937, 0.111074, 0.095276, 0.080925, 0.100929, 0.117913, 0.120599, 0.111297, 0.116776, 0.116815, 0.127542, 0.117102, 0.125781, 0.165989]"
c1nnc2sc(C34CC5CC(CC(C5)C3)C4)nn12,"[0.080435, -0.330278, -0.381675, 0.192662, 0.056532, 0.155745, 0.109264, -0.210043, 0.048357, -0.195239, 0.048357, -0.195239, 0.048357, -0.195239, -0.210043, -0.210043, -0.26326, 0.117419, 0.19185, 0.086293, 0.086293, 0.055777, 0.076164, 0.076164, 0.055777, 0.076164, 0.076164, 0.055777, 0.076164, 0.076164, 0.086293, 0.086293, 0.086293, 0.086293]"
C[NH+]1CCc2c(c(C#N)nn2-c2cccc(S(C)(=O)=O)c2)C1,"[-0.248578, 0.040156, -0.027642, -0.213969, 0.102188, -0.08285, 0.085265, 0.318058, -0.46924, -0.354625, 0.130455, 0.144849, -0.130919, -0.054625, -0.076127, -0.103904, 1.208997, -0.555803, -0.67418, -0.687864, -0.139254, -0.054209, 0.144184, 0.153396, 0.143949, 0.341791, 0.128526, 0.127661, 0.143058, 0.133262, 0.163278, 0.136074, 0.141032, 0.220355, 0.211896, 0.210282, 0.15328, 0.143857, 0.147938]"
C=C(C)C[C@@]1([NH3+])c2ccccc2C[C@H]1[NH+]1CCCC1,"[-0.426855, 0.225347, -0.384323, -0.295656, 0.232339, -0.497992, -0.053189, -0.112253, -0.102299, -0.084397, -0.147327, 0.093983, -0.226285, 0.023138, -0.024542, -0.043207, -0.142889, -0.142889, -0.043207, 0.148189, 0.148189, 0.121071, 0.121071, 0.121071, 0.136452, 0.136452, 0.395852, 0.395852, 0.395852, 0.113342, 0.113723, 0.108801, 0.121233, 0.122781, 0.122781, 0.137776, 0.324309, 0.123332, 0.123332, 0.093595, 0.093595, 0.093595, 0.093595, 0.123332, 0.123332]"
O=S(=O)(C=Cc1ccccc1)Nc1ncccc1Br,"[-0.652852, 1.282091, -0.652852, -0.358375, -0.008254, 0.085138, -0.133442, -0.09404, -0.090248, -0.09404, -0.133442, -0.590722, 0.359427, -0.427041, 0.111978, -0.133021, -0.069282, -0.014997, -0.077588, 0.195975, 0.143554, 0.121421, 0.113089, 0.111774, 0.113089, 0.121421, 0.386682, 0.100192, 0.138065, 0.146301]"
Cn1c2ccc(N)cc2n2cc(C(F)(F)F)cc12,"[-0.207817, -0.132935, 0.050976, -0.152816, -0.238865, 0.300106, -0.732664, -0.303601, 0.105057, -0.012467, -0.09808, -0.222785, 0.788289, -0.265068, -0.265068, -0.265068, -0.327124, 0.204018, 0.114073, 0.114073, 0.114073, 0.126755, 0.125461, 0.35694, 0.35694, 0.15313, 0.150947, 0.163524]"
C=C[C@H](C)c1c(CCC)nc(-c2ccccn2)[nH]c1=O,"[-0.343867, -0.0558, 0.076067, -0.358359, -0.196827, 0.276152, -0.204001, -0.06153, -0.326009, -0.470904, 0.358919, 0.141104, -0.138561, -0.029297, -0.127891, 0.104761, -0.37215, -0.369678, 0.555437, -0.688474, 0.136035, 0.136035, 0.092722, 0.070626, 0.112715, 0.112715, 0.112715, 0.091371, 0.091371, 0.067309, 0.067309, 0.102314, 0.102314, 0.102314, 0.127994, 0.124612, 0.130918, 0.095724, 0.353793]"
Ic1cnoc1-c1ccccc1,"[-0.005405, -0.136512, 0.028482, -0.278167, -0.058022, 0.180618, 0.016286, -0.118197, -0.089878, -0.086232, -0.089878, -0.118197, 0.183847, 0.114298, 0.11497, 0.11272, 0.11497, 0.114298]"
COC(=O)C1([NH+]2CCC[NH2+]CC2)C[NH+]2CCC1CC2,"[-0.143392, -0.210066, 0.535874, -0.50817, 0.043437, -0.062124, -0.061601, -0.180929, -0.016546, -0.203711, -0.044083, -0.080428, -0.139798, 0.050499, -0.047978, -0.179208, -0.06214, -0.179208, -0.047978, 0.128249, 0.128249, 0.128249, 0.301873, 0.133464, 0.133464, 0.131986, 0.131986, 0.114674, 0.114674, 0.382024, 0.382024, 0.1463, 0.1463, 0.150915, 0.150915, 0.158777, 0.158777, 0.355024, 0.12277, 0.12277, 0.113272, 0.113272, 0.115456, 0.113272, 0.113272, 0.12277, 0.12277]"
COC(=O)C1(OC(C)=O)c2ccccc2-c2ccccc21,"[-0.123691, -0.241014, 0.562599, -0.558658, 0.125786, -0.328242, 0.724051, -0.511998, -0.57988, -0.037698, -0.117086, -0.095483, -0.089187, -0.129825, 0.027741, 0.027741, -0.129825, -0.089187, -0.095483, -0.117086, -0.037698, 0.117996, 0.117996, 0.117996, 0.171624, 0.171624, 0.171624, 0.127493, 0.111044, 0.11181, 0.122284, 0.122284, 0.11181, 0.111044, 0.127493]"
Cc1cc(C[NH+]2CCCCC2C(N)=O)oc1C(=O)[O-],"[-0.354588, 0.113805, -0.296006, 0.205763, -0.130766, -0.019366, -0.03837, -0.149299, -0.124274, -0.168916, -0.036329, 0.596979, -0.690364, -0.671101, -0.201183, -0.020492, 0.663876, -0.797639, -0.824464, 0.123752, 0.123752, 0.123752, 0.175188, 0.154262, 0.154262, 0.308826, 0.117698, 0.117698, 0.098266, 0.098266, 0.084593, 0.084593, 0.104094, 0.104094, 0.154851, 0.407394, 0.407394]"
CN(C)C(=O)c1cncc(OC2CC2)c1I,"[-0.221175, -0.053191, -0.221175, 0.478674, -0.673297, -0.082202, 0.058557, -0.361793, -0.008384, 0.20778, -0.255028, 0.15995, -0.262435, -0.262435, -0.0498, -0.007883, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.117767, 0.118464, 0.088058, 0.129245, 0.129245, 0.129245, 0.129245]"
F[C@H]1[C@H](n2c(=O)[nH]c(=O)c(C)c2)O[C@H](CO)[C@H]1CN=[N+]=[N-],"[-0.185893, 0.142422, 0.221775, -0.197502, 0.670523, -0.661773, -0.469752, 0.566823, -0.656272, -0.082279, -0.343487, 0.035336, -0.32621, 0.146303, 0.052537, -0.60239, -0.131129, -0.022987, -0.275315, 0.402998, -0.251707, 0.082306, 0.095052, 0.401327, 0.131103, 0.121675, 0.118525, 0.136811, 0.066132, 0.082904, 0.059548, 0.364653, 0.110018, 0.097138, 0.100788]"
Cc1ccc(S(=O)(=O)c2c(CO)c(-c3ccccc3)nn2C)cc1,"[-0.388437, 0.200047, -0.151249, -0.070699, -0.144252, 1.084779, -0.625221, -0.625221, -0.17092, -0.042387, 0.105655, -0.590122, 0.107913, 0.044327, -0.125859, -0.101458, -0.101115, -0.101458, -0.125859, -0.371074, 0.243893, -0.262392, -0.070699, -0.151249, 0.129606, 0.129606, 0.129606, 0.132445, 0.128335, 0.0705, 0.0705, 0.431066, 0.106657, 0.109832, 0.107627, 0.109832, 0.106657, 0.13667, 0.13667, 0.13667, 0.128335, 0.132445]"
CCc1cc(C([NH3+])C(F)(F)F)ccc1I,"[-0.315528, -0.116585, 0.091367, -0.173711, 0.044208, -0.034714, -0.456167, 0.729485, -0.243247, -0.243247, -0.243247, -0.140574, -0.111019, 0.009672, -0.089532, 0.103062, 0.103062, 0.103062, 0.082249, 0.082249, 0.143332, 0.18134, 0.411658, 0.411658, 0.411658, 0.133061, 0.126451]"
CC(C)(C)OC(=O)NC(C(=O)[O-])C1(O)CCCC1,"[-0.430666, 0.453802, -0.430666, -0.430666, -0.386991, 0.761974, -0.681407, -0.490559, -0.044209, 0.690502, -0.788294, -0.827711, 0.330127, -0.633317, -0.22362, -0.1074, -0.1074, -0.22362, 0.124743, 0.124743, 0.124743, 0.124743, 0.124743, 0.124743, 0.124743, 0.124743, 0.124743, 0.328791, 0.087123, 0.419393, 0.088507, 0.088507, 0.064526, 0.064526, 0.064526, 0.064526, 0.088507, 0.088507]"
S=C1N=C(N)[C@H]2[C@H](Oc3c(cccc3)[C@@H]2c2ccc(OC)cc2)N1,"[-0.84353, 0.525348, -0.638127, 0.538528, -0.567695, -0.218113, 0.321616, -0.304234, 0.222142, -0.060119, -0.123659, -0.135477, -0.081748, -0.217332, -0.051264, 0.039193, -0.115122, -0.230514, 0.262509, -0.255784, -0.12731, -0.230514, -0.115122, -0.398451, 0.40145, 0.40145, 0.169009, 0.07774, 0.120292, 0.10593, 0.108928, 0.131933, 0.107067, 0.114428, 0.130446, 0.10537, 0.10537, 0.10537, 0.130446, 0.114428, 0.375118]"
CC(C)(C)OC(=O)c1ncn2c1C(C)(C)Nc1ccccc1-2,"[-0.431366, 0.448124, -0.431366, -0.431366, -0.345435, 0.596429, -0.558221, -0.048788, -0.49245, 0.124612, -0.013205, 0.071074, 0.32199, -0.417824, -0.417824, -0.432539, 0.181183, -0.213952, -0.08775, -0.143283, -0.167832, 0.052797, 0.125817, 0.125817, 0.125817, 0.125817, 0.125817, 0.125817, 0.125817, 0.125817, 0.125817, 0.154781, 0.122478, 0.122478, 0.122478, 0.122478, 0.122478, 0.122478, 0.333159, 0.129684, 0.109806, 0.106992, 0.13535]"
CC(=O)N1c2ccccc2N(C(C)=O)c2cc(N)ccc21,"[-0.492117, 0.627494, -0.649016, -0.203877, 0.101517, -0.157596, -0.090991, -0.090991, -0.157596, 0.100279, -0.205098, 0.63392, -0.492117, -0.649016, 0.127759, -0.293826, 0.312965, -0.717816, -0.23511, -0.140188, 0.05802, 0.162764, 0.162764, 0.162764, 0.136385, 0.116999, 0.116999, 0.136385, 0.162764, 0.162764, 0.162764, 0.146436, 0.360644, 0.360644, 0.132636, 0.129687]"
CC(C#N)c1nnc2n1CC[NH+](Cc1ccccc1)C2,"[-0.349305, -0.017422, 0.349723, -0.515325, 0.249193, -0.374092, -0.384198, 0.280591, -0.0644, -0.059681, -0.069349, 0.006272, -0.102057, 0.060906, -0.148898, -0.092558, -0.095435, -0.092558, -0.148898, -0.134703, 0.132696, 0.132696, 0.132696, 0.173134, 0.141679, 0.141679, 0.141958, 0.141958, 0.318713, 0.146405, 0.146405, 0.128237, 0.110227, 0.110266, 0.110227, 0.128237, 0.182492, 0.182492]"
CCC1(c2nc3cc(C)c(C)cc3[nH]2)CC[NH2+]CC1,"[-0.332171, -0.122327, 0.057999, 0.336886, -0.584651, 0.131221, -0.243225, 0.084068, -0.361895, 0.09928, -0.364929, -0.262089, 0.143835, -0.340653, -0.210281, 0.005823, -0.203959, 0.005823, -0.210281, 0.10666, 0.10666, 0.10666, 0.081766, 0.081766, 0.123084, 0.115097, 0.115097, 0.115097, 0.115886, 0.115886, 0.115886, 0.132986, 0.361104, 0.103117, 0.103117, 0.103469, 0.103469, 0.375773, 0.375773, 0.103469, 0.103469, 0.103117, 0.103117]"
N#CC1(c2nc(Cc3cccc(Cl)c3)no2)CCC1,"[-0.483199, 0.314995, 0.034982, 0.369848, -0.498248, 0.382566, -0.249008, 0.1382, -0.161385, -0.065453, -0.170244, 0.165096, -0.150335, -0.22527, -0.317334, -0.076893, -0.160616, -0.122959, -0.155731, 0.141814, 0.141814, 0.115902, 0.119446, 0.133471, 0.139838, 0.113343, 0.113343, 0.092665, 0.092665, 0.113343, 0.113343]"
CCOCCOC(=O)CN1CC(C)(C)Oc2cccc(N)c21,"[-0.368445, 0.117167, -0.3372, 0.022531, 0.038219, -0.278342, 0.636175, -0.594602, -0.187947, -0.121846, -0.146575, 0.377957, -0.430092, -0.430158, -0.311097, 0.206296, -0.285526, -0.095758, -0.274627, 0.22974, -0.710671, -0.057366, 0.113692, 0.112275, 0.117691, 0.050543, 0.052914, 0.065118, 0.068262, 0.09587, 0.082719, 0.114313, 0.118028, 0.106277, 0.086767, 0.128116, 0.129139, 0.116353, 0.130696, 0.124127, 0.127533, 0.13039, 0.107961, 0.125354, 0.350733, 0.347293]"
CC1(C)CC(=O)C2C[NH+](Cc3ccc4c(c3)OCO4)CN=C2C1,"[-0.395176, 0.254432, -0.395176, -0.343128, 0.555382, -0.548347, -0.219498, -0.04948, -0.030269, -0.099672, 0.053133, -0.155673, -0.200503, 0.162656, 0.165742, -0.257111, -0.273617, 0.225633, -0.273249, 0.099097, -0.451105, 0.33077, -0.286945, 0.116096, 0.116096, 0.116096, 0.116096, 0.116096, 0.116096, 0.142102, 0.142102, 0.18863, 0.128903, 0.128903, 0.330584, 0.137923, 0.137923, 0.12294, 0.149455, 0.169111, 0.089424, 0.089424, 0.118662, 0.118662, 0.12039, 0.12039]"
CCOC1CC(N(C)S(N)(=O)=O)C12CCCC2,"[-0.368012, 0.110158, -0.344677, 0.162158, -0.278947, 0.087961, -0.295751, -0.207859, 1.346844, -0.825639, -0.6862, -0.6862, 0.053226, -0.168306, -0.11408, -0.11408, -0.168306, 0.115043, 0.115043, 0.115043, 0.055057, 0.055057, 0.04776, 0.107045, 0.107045, 0.052107, 0.118237, 0.118237, 0.118237, 0.419301, 0.419301, 0.071923, 0.071923, 0.061877, 0.061877, 0.061877, 0.061877, 0.071923, 0.071923]"
CC(=O)c1ccc2c(c1NC(=O)c1ccc(C)cc1)OCCO2,"[-0.494764, 0.579394, -0.570789, -0.143076, -0.109342, -0.194335, 0.16327, 0.066587, 0.123102, -0.415778, 0.563789, -0.654739, -0.080282, -0.098762, -0.157248, 0.176417, -0.379517, -0.157248, -0.098762, -0.220427, 0.013043, 0.01824, -0.254806, 0.16704, 0.16704, 0.16704, 0.121772, 0.144289, 0.326206, 0.119925, 0.117079, 0.122539, 0.122539, 0.122539, 0.117079, 0.119925, 0.098436, 0.098436, 0.097075, 0.097075]"
COC(=O)C1CC=C(COC(=O)c2n[nH]c3ccccc23)O1,"[-0.126228, -0.253972, 0.586261, -0.586533, 0.063018, -0.140233, -0.279353, 0.206864, 0.009285, -0.280637, 0.593249, -0.587487, -0.046199, -0.260318, -0.11091, 0.154775, -0.181178, -0.085147, -0.108874, -0.11747, -0.032882, -0.305755, 0.115064, 0.115064, 0.115064, 0.115993, 0.105375, 0.105375, 0.147703, 0.107677, 0.107677, 0.372824, 0.141041, 0.113499, 0.113434, 0.113931]"
CCNC(=O)c1sc2nncc(-c3cccs3)c2c1N,"[-0.354166, 0.095129, -0.410769, 0.555759, -0.66781, -0.282723, 0.031824, 0.152024, -0.263707, -0.221833, 0.007643, 0.086394, -0.032564, -0.153502, -0.112206, -0.186831, 0.078676, -0.064049, 0.288026, -0.582494, 0.114918, 0.114918, 0.114918, 0.060111, 0.060111, 0.318558, 0.131966, 0.146078, 0.137066, 0.170207, 0.334162, 0.334162]"
Nc1ccc(-c2cnc3c(n2)C(=O)NC([NH3+])N3)cc1,"[-0.719654, 0.309704, -0.229046, -0.110722, -0.032329, 0.163814, 0.075512, -0.395348, 0.347853, -0.046425, -0.341776, 0.558129, -0.664944, -0.464331, 0.445666, -0.549486, -0.441797, -0.110722, -0.229046, 0.360704, 0.360704, 0.128177, 0.108205, 0.120964, 0.387969, 0.131449, 0.405116, 0.405116, 0.405116, 0.385042, 0.108205, 0.128177]"
CCOC(=O)C=C(C)Nc1nonc1N(C(C)=O)C1CCCCC1,"[-0.365879, 0.12996, -0.316041, 0.651486, -0.654085, -0.472748, 0.4001, -0.412733, -0.343387, 0.253061, -0.289433, 0.07, -0.257, 0.185897, -0.210421, 0.625635, -0.490946, -0.619825, 0.139204, -0.192162, -0.114014, -0.124899, -0.113657, -0.194736, 0.119841, 0.115302, 0.116081, 0.06419, 0.062582, 0.133346, 0.144592, 0.144097, 0.144685, 0.325204, 0.182167, 0.167761, 0.158751, 0.073953, 0.080882, 0.091227, 0.072434, 0.068212, 0.069068, 0.070086, 0.074671, 0.070339, 0.08013, 0.087018]"
N#CCc1nnc(N2CCOCC2)n1-c1ccccc1,"[-0.536072, 0.405246, -0.265415, 0.316915, -0.398513, -0.439027, 0.376295, -0.195301, -0.064865, 0.053753, -0.35843, 0.053753, -0.064865, -0.162899, 0.167603, -0.164347, -0.075261, -0.096381, -0.075261, -0.164347, 0.197142, 0.197142, 0.089952, 0.089952, 0.075265, 0.075265, 0.075265, 0.075265, 0.089952, 0.089952, 0.140465, 0.117971, 0.115394, 0.117971, 0.140465]"
COc1nc(N(C)C)nc(N2CC(=O)N(CC(=O)[O-])C2=[NH2+])n1,"[-0.125323, -0.232985, 0.619612, -0.603595, 0.524987, -0.037974, -0.219849, -0.219849, -0.57115, 0.549226, -0.168775, -0.190929, 0.564393, -0.518743, -0.183341, -0.15988, 0.711594, -0.743542, -0.799098, 0.536476, -0.561637, -0.608968, 0.114438, 0.114438, 0.114438, 0.117319, 0.117319, 0.117319, 0.117319, 0.117319, 0.117319, 0.184775, 0.184775, 0.134575, 0.134575, 0.376711, 0.376711]"
O=S(=O)(c1cccs1)N1CCCC2C=CC=CC12,"[-0.617235, 1.139296, -0.617235, -0.239923, -0.074184, -0.112327, -0.148369, 0.159291, -0.334652, -0.007226, -0.131326, -0.139695, -0.007713, -0.120675, -0.132322, -0.098877, -0.153664, 0.122108, 0.155176, 0.14834, 0.186709, 0.072551, 0.072551, 0.088411, 0.088411, 0.078275, 0.078275, 0.062445, 0.107612, 0.110209, 0.109207, 0.103877, 0.05268]"
CCOc1c(NCCO)c2cc(Cl)ccc2oc1=O,"[-0.36763, 0.122791, -0.255096, -0.082413, 0.181679, -0.323067, -0.011822, 0.102975, -0.641787, -0.070664, -0.164531, 0.140557, -0.135509, -0.123209, -0.17826, 0.249452, -0.263129, 0.521296, -0.640886, 0.117702, 0.117702, 0.117702, 0.059432, 0.059432, 0.306292, 0.0819, 0.0819, 0.060073, 0.060073, 0.443703, 0.13049, 0.14295, 0.1599]"
S(C(=O)C)[C@@H]1N=C(c2ccc(C)cc2)O[C@H]1C=C,"[-0.190854, 0.532226, -0.501709, -0.464895, 0.119397, -0.584391, 0.43028, -0.039314, -0.090128, -0.161496, 0.184771, -0.382384, -0.161496, -0.090128, -0.296607, 0.163544, -0.094589, -0.314662, 0.168799, 0.168799, 0.168799, 0.094559, 0.111326, 0.122256, 0.124623, 0.124623, 0.124623, 0.122256, 0.111326, 0.094424, 0.120657, 0.142684, 0.142684]"
O=C([O-])C1CC(O)c2c(Cl)cc(Cl)cc2N1,"[-0.79981, 0.687489, -0.81539, 0.035319, -0.239604, 0.258558, -0.640532, -0.163703, 0.16163, -0.134417, -0.306293, 0.192623, -0.145468, -0.305976, 0.25497, -0.38842, 0.07399, 0.101151, 0.101151, 0.037558, 0.434911, 0.148062, 0.151113, 0.301087]"
CN(Cc1cccnc1Cl)C(=O)[C@@]12CC[C@@](C)(OC1=O)C2(C)C,"[-0.232105, -0.090236, -0.071277, -0.004963, -0.061493, -0.14062, 0.118871, -0.454874, 0.270902, -0.112284, 0.503215, -0.608749, -0.157927, -0.164806, -0.226733, 0.296184, -0.410415, -0.356744, 0.582733, -0.550606, 0.142599, -0.382564, -0.382564, 0.117513, 0.117513, 0.117513, 0.104327, 0.104327, 0.12829, 0.131231, 0.106144, 0.102818, 0.102818, 0.11307, 0.11307, 0.136794, 0.136794, 0.136794, 0.120907, 0.120907, 0.120907, 0.120907, 0.120907, 0.120907]"
CN(C)C=c1sc(=CC(=O)c2cccs2)[nH]c1=O,"[-0.243272, 0.089736, -0.243272, 0.056311, -0.271136, -0.005115, 0.269481, -0.429862, 0.467081, -0.623958, -0.116427, -0.11823, -0.116756, -0.170376, 0.082819, -0.374842, 0.552338, -0.691059, 0.127458, 0.127458, 0.127458, 0.127458, 0.127458, 0.127458, 0.127664, 0.159511, 0.136876, 0.13613, 0.168302, 0.393307]"
NC(=O)C1([NH2+]C2CCCC2)CC[NH+](Cc2ccccc2)C1,"[-0.65951, 0.567344, -0.63479, 0.120954, -0.30209, 0.165218, -0.188226, -0.107645, -0.107645, -0.188226, -0.219374, -0.018254, 0.022865, -0.105618, 0.063871, -0.151672, -0.090354, -0.098684, -0.090354, -0.151672, -0.134491, 0.397236, 0.397236, 0.369978, 0.369978, 0.086577, 0.095926, 0.095926, 0.071017, 0.071017, 0.071017, 0.071017, 0.095926, 0.095926, 0.126504, 0.126504, 0.121475, 0.121475, 0.319872, 0.143709, 0.143709, 0.127602, 0.10781, 0.109388, 0.10781, 0.127602, 0.168057, 0.168057]"
Cn1cc(C(=O)OC2CC(c3ccccc3)C2)cn1,"[-0.26618, 0.249875, -0.063035, -0.210956, 0.623618, -0.628894, -0.310036, 0.229739, -0.244142, 0.009216, 0.075815, -0.160643, -0.100062, -0.121226, -0.100062, -0.160643, -0.244142, 0.024678, -0.4088, 0.137914, 0.137914, 0.137914, 0.176242, 0.053414, 0.101622, 0.101622, 0.073726, 0.11218, 0.105038, 0.104943, 0.105038, 0.11218, 0.101622, 0.101622, 0.14289]"
COc1cccc(C(=O)N(C)Cc2cc(C3=CCC[NH+](C)C3)no2)c1,"[-0.13051, -0.246584, 0.274487, -0.233386, -0.05404, -0.160563, -0.010156, 0.498888, -0.675006, -0.095673, -0.225102, -0.10272, 0.233733, -0.330344, 0.19089, -0.007629, -0.092351, -0.149856, -0.036991, 0.04119, -0.243485, -0.070119, -0.327728, -0.073371, -0.243871, 0.107419, 0.107419, 0.107419, 0.130237, 0.117521, 0.116714, 0.117274, 0.117274, 0.117274, 0.131735, 0.131735, 0.191925, 0.13126, 0.116655, 0.116655, 0.118429, 0.118429, 0.343094, 0.144564, 0.144564, 0.144564, 0.126835, 0.126835, 0.14447]"
COCCCNC1=NC2C(=N1)C(=O)NC(=O)N2C,"[-0.129792, -0.318871, 0.074071, -0.190928, 0.041618, -0.378877, 0.526822, -0.636546, 0.186258, 0.130888, -0.397352, 0.571932, -0.574774, -0.486253, 0.656604, -0.664584, -0.183411, -0.19941, 0.091828, 0.091828, 0.091828, 0.056683, 0.056683, 0.095656, 0.095656, 0.070396, 0.070396, 0.374003, 0.109311, 0.419309, 0.116344, 0.116344, 0.116344]"
Cc1nc(C)c(CC(=O)N2CCC(O)(c3ccccc3C)C2)c(=O)[nH]1,"[-0.455699, 0.518143, -0.580453, 0.340698, -0.404574, -0.170164, -0.270845, 0.530269, -0.666367, -0.136695, -0.009029, -0.220463, 0.33597, -0.642803, -0.059487, -0.143609, -0.110154, -0.099198, -0.164922, 0.129958, -0.382543, -0.118174, 0.550085, -0.688334, -0.403063, 0.157244, 0.157244, 0.157244, 0.138165, 0.138165, 0.138165, 0.130126, 0.130126, 0.078888, 0.078888, 0.104946, 0.104946, 0.443161, 0.113304, 0.105835, 0.103765, 0.110238, 0.116428, 0.116428, 0.116428, 0.092792, 0.092792, 0.396137]"
O=C1NC(=NN=Cc2ccccc2)N/C1=C/c1ccccc1,"[-0.59281, 0.550061, -0.453087, 0.515191, -0.493852, -0.187753, 0.043657, 0.044477, -0.135863, -0.094746, -0.092532, -0.095712, -0.121835, -0.404082, 0.068012, -0.163841, 0.099675, -0.138773, -0.098935, -0.104545, -0.095634, -0.146728, 0.408828, 0.088391, 0.115426, 0.109, 0.105553, 0.111663, 0.096865, 0.366546, 0.148314, 0.108858, 0.11057, 0.10837, 0.108482, 0.112788]"
COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=O)cc1,"[-0.131529, -0.241194, 0.267014, -0.214291, -0.136906, 0.138227, -0.168579, 0.324155, -0.417053, -0.32938, 0.259078, -0.383265, -0.313359, 0.591558, -0.478229, -0.587971, 0.510952, -0.654305, -0.136906, -0.214291, 0.107798, 0.107798, 0.107798, 0.13721, 0.139, 0.147994, 0.147994, 0.147994, 0.145379, 0.133532, 0.133532, 0.133532, 0.150167, 0.150167, 0.150167, 0.139, 0.13721]"
CC1CN=C2N(C1)c1ccccc1C2(O)c1ccccc1,"[-0.361988, 0.034667, 0.006105, -0.555446, 0.269623, -0.142209, -0.038883, 0.152563, -0.200644, -0.076717, -0.144785, -0.094466, -0.097741, 0.231225, -0.596442, 0.021123, -0.142794, -0.092645, -0.10667, -0.092645, -0.142794, 0.109975, 0.109975, 0.109975, 0.064793, 0.077733, 0.077733, 0.086752, 0.086752, 0.122758, 0.109929, 0.107334, 0.117111, 0.444368, 0.110697, 0.109603, 0.105777, 0.109603, 0.110697]"
CC1Sc2nnc(C3CCCO3)n2N=C1c1ccc2c(c1)CCC2,"[-0.353989, 0.001729, -0.030266, 0.200497, -0.390407, -0.348767, 0.211159, 0.155014, -0.176449, -0.148616, 0.077455, -0.359807, 0.056218, -0.27866, 0.220675, 0.011806, -0.139146, -0.144677, 0.069011, 0.071694, -0.188697, -0.163474, -0.11074, -0.164435, 0.12806, 0.12806, 0.12806, 0.138239, 0.072104, 0.097606, 0.097606, 0.088321, 0.088321, 0.056213, 0.056213, 0.11531, 0.118498, 0.12994, 0.084834, 0.084834, 0.070337, 0.070337, 0.084988, 0.084988]"
CCOc1cc(OCC)c2c(c1)OC(C)(C)CC2(C)[NH3+],"[-0.369393, 0.128408, -0.272655, 0.324396, -0.425243, 0.289981, -0.216026, 0.117989, -0.362128, -0.28457, 0.279297, -0.389255, -0.325661, 0.40134, -0.431376, -0.431376, -0.324394, 0.362277, -0.421814, -0.520559, 0.116766, 0.116766, 0.116766, 0.067838, 0.067838, 0.136739, 0.068923, 0.068923, 0.116766, 0.116766, 0.116766, 0.153944, 0.127445, 0.127445, 0.127445, 0.127445, 0.127445, 0.127445, 0.126579, 0.126579, 0.130069, 0.130069, 0.130069, 0.399308, 0.399308, 0.399308]"
O=C(c1ccc(O)cc1)C[n+]1c(C)n(Cc2oc3c(cccc3)c2)cc1,"[-0.550927, 0.462942, -0.100859, -0.054137, -0.251935, 0.365374, -0.540575, -0.235273, -0.073995, -0.185945, 0.027651, 0.312988, -0.452398, 0.005747, -0.113652, 0.205186, -0.219205, 0.201016, 0.013666, -0.130991, -0.124845, -0.093491, -0.207467, -0.298331, -0.097408, -0.097693, 0.11479, 0.15429, 0.470715, 0.143331, 0.135459, 0.170083, 0.166918, 0.177382, 0.185742, 0.165183, 0.156577, 0.150423, 0.121141, 0.108598, 0.111718, 0.144464, 0.181508, 0.183909, 0.192327]"
O=C([O-])c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,"[-0.756669, 0.711424, -0.810156, -0.110108, 0.075414, -0.021179, -0.058242, -0.180954, 0.771631, -0.257749, -0.259946, -0.248343, 0.105977, -0.38512, 0.186998, -0.077234, 0.248652, -0.162488, -0.026949, -0.141876, 0.104617, -0.458777, 0.163099, 0.113487, 0.134371, 0.118854, 0.125116, 0.096152]"
Cc1cc(Br)cc(Br)n1,"[-0.407711, 0.373563, -0.25438, 0.1841, -0.096114, -0.246053, 0.293059, -0.130515, -0.46766, 0.13799, 0.13799, 0.13799, 0.161291, 0.17645]"
OCc1cc(Br)c(O)c(I)c1,"[-0.618009, 0.098193, 0.067809, -0.18107, 0.013419, -0.109535, 0.253207, -0.506723, -0.075016, -0.049675, -0.150634, 0.438963, 0.063738, 0.063738, 0.138313, 0.435291, 0.117991]"
CC(C)Nc1nnc(-c2scnc2C(C)C)s1,"[-0.392564, 0.259751, -0.392564, -0.366242, 0.335432, -0.444359, -0.230017, 0.135298, -0.129309, 0.060297, 0.028615, -0.390279, 0.184623, 0.07903, -0.355332, -0.355332, -0.02993, 0.118995, 0.118995, 0.118995, 0.056757, 0.118995, 0.118995, 0.118995, 0.361712, 0.17029, 0.061307, 0.106474, 0.106474, 0.106474, 0.106474, 0.106474, 0.106474]"
Nc1nccnc1-c1nc(-c2ccccc2F)no1,"[-0.622846, 0.419698, -0.428617, 0.113296, 0.009884, -0.313445, -0.031027, 0.369093, -0.523412, 0.347009, -0.110461, -0.081148, -0.11459, -0.044808, -0.234188, 0.293983, -0.155569, -0.319624, -0.07069, 0.377378, 0.377378, 0.115135, 0.10922, 0.118623, 0.119988, 0.122332, 0.157409]"
Cc1c(Cl)cc(C(F)(F)F)c(CC(=O)[O-])c1F,"[-0.355749, 0.013659, 0.11055, -0.106316, -0.177207, -0.157769, 0.76769, -0.249642, -0.249642, -0.249642, 0.032666, -0.325398, 0.745542, -0.804012, -0.851301, 0.189393, -0.127965, 0.130125, 0.130125, 0.130125, 0.144911, 0.129929, 0.129929]"
O=C(C[NH+]1CC[NH2+]C(C(=O)[O-])C1)c1nccs1,"[-0.480233, 0.448322, -0.200411, 0.019319, -0.085352, -0.040056, -0.20076, -0.017035, 0.681388, -0.790341, -0.763763, -0.093798, 0.01642, -0.364198, 0.065018, -0.181517, 0.181169, 0.186865, 0.186865, 0.325246, 0.151044, 0.151044, 0.13889, 0.13889, 0.370578, 0.370578, 0.139539, 0.151852, 0.151852, 0.140044, 0.202542]"
CCC(CC[NH3+])NC(=O)c1cc(F)c(F)c(O)c1F,"[-0.330277, -0.140203, 0.172638, -0.227336, 0.05435, -0.452422, -0.415966, 0.583511, -0.683158, -0.13619, -0.240827, 0.184549, -0.131053, 0.075666, -0.105775, 0.130162, -0.478819, 0.139771, -0.121579, 0.107843, 0.107843, 0.107843, 0.081066, 0.081066, 0.056322, 0.102168, 0.102168, 0.094481, 0.094481, 0.40155, 0.40155, 0.40155, 0.33813, 0.179025, 0.46587]"
Cn1c(COc2ccccc2)c(C(=O)[O-])sc1=O,"[-0.213107, -0.060361, 0.115708, 0.01605, -0.271216, 0.263123, -0.238333, -0.072964, -0.146957, -0.072964, -0.238333, -0.220093, 0.728277, -0.791941, -0.81019, -0.006796, 0.441504, -0.607069, 0.128181, 0.128181, 0.128181, 0.100848, 0.100848, 0.136732, 0.109967, 0.106025, 0.109967, 0.136732]"
COc1cc(C(=O)n2cnc3ccccc3c2=O)cc(OC)c1OC,"[-0.128686, -0.232052, 0.186329, -0.250317, -0.003747, 0.564778, -0.514599, -0.213054, 0.242868, -0.459606, 0.23594, -0.163439, -0.04646, -0.095478, -0.069605, -0.137339, 0.526204, -0.546577, -0.250317, 0.186329, -0.232052, -0.128686, 0.029692, -0.216285, -0.135889, 0.102139, 0.102139, 0.102139, 0.149042, 0.134568, 0.13171, 0.123941, 0.123838, 0.119003, 0.149042, 0.102139, 0.102139, 0.102139, 0.10269, 0.10269, 0.10269]"
COc1ccc(Br)c(C(C)(C)[NH3+])c1F,"[-0.131867, -0.215092, 0.150645, -0.182229, -0.131583, 0.052032, -0.10197, -0.130895, 0.387616, -0.435334, -0.435334, -0.508505, 0.156616, -0.121841, 0.112936, 0.112936, 0.112936, 0.148842, 0.135858, 0.142645, 0.142645, 0.142645, 0.142645, 0.142645, 0.142645, 0.389453, 0.389453, 0.389453]"
Cc1nc(Nc2nc(C)c3cc4c(cc3n2)CCC4)[nH]c(=O)c1CC#N,"[-0.404647, 0.35113, -0.554747, 0.576603, -0.492017, 0.55514, -0.525127, 0.365911, -0.415274, -0.09841, -0.166358, 0.064516, 0.104309, -0.241249, 0.255255, -0.569057, -0.16696, -0.10869, -0.165931, -0.4272, 0.555444, -0.681961, -0.202419, -0.17937, 0.386993, -0.556624, 0.143337, 0.143337, 0.143337, 0.387831, 0.142055, 0.142055, 0.142055, 0.122899, 0.128359, 0.092654, 0.092654, 0.071176, 0.071176, 0.088258, 0.088258, 0.41367, 0.163814, 0.163814]"
CCC(=O)N1c2ccccc2COC12C(=O)N(CC)c1ccccc12,"[-0.293973, -0.226712, 0.568407, -0.572334, -0.263127, 0.143363, -0.181202, -0.086605, -0.108118, -0.132257, -0.015902, 0.042699, -0.324162, 0.257797, 0.443542, -0.586069, -0.162442, 0.044458, -0.355363, 0.15558, -0.192632, -0.075481, -0.124432, -0.088332, -0.112972, 0.106694, 0.106694, 0.106694, 0.120399, 0.120399, 0.132455, 0.114927, 0.110856, 0.121937, 0.097534, 0.097534, 0.088691, 0.088691, 0.117107, 0.117107, 0.117107, 0.133375, 0.114927, 0.111066, 0.122075]"
O=c1n(-c2ccccc2)ncc(-n2nnc(C(=O)C)c2C)c1C(C)C,"[-0.586268, 0.454256, 0.033497, 0.132328, -0.162276, -0.077743, -0.090304, -0.078232, -0.166457, -0.217331, -0.030368, 0.092426, 0.053791, -0.124569, -0.25853, -0.077247, 0.558181, -0.586146, -0.480869, 0.216311, -0.411528, -0.066722, 0.111566, -0.359587, -0.360748, 0.138196, 0.114133, 0.111088, 0.115121, 0.135879, 0.159439, 0.164019, 0.152269, 0.17182, 0.16515, 0.167359, 0.150165, 0.062954, 0.112353, 0.118701, 0.104712, 0.109449, 0.118372, 0.111386]"
O=C1N(OC)[C@]2(C(=O)C13CCCCC3)C=C[C@H](C)CC2,"[-0.563404, 0.467188, -0.09504, -0.167879, -0.160089, 0.098407, 0.406539, -0.462973, -0.077258, -0.140176, -0.117975, -0.121951, -0.117975, -0.140176, -0.204652, -0.080387, 0.079024, -0.362508, -0.148645, -0.187281, 0.110615, 0.110615, 0.110615, 0.092575, 0.092575, 0.0736, 0.0736, 0.068164, 0.068164, 0.0736, 0.0736, 0.092575, 0.092575, 0.118442, 0.107614, 0.064595, 0.107707, 0.107707, 0.107707, 0.080552, 0.080552, 0.094731, 0.094731]"
CCC(CC)Oc1cc(C)nc(Cl)c1C(=O)[O-],"[-0.319893, -0.143672, 0.191595, -0.143672, -0.319893, -0.260651, 0.323635, -0.352053, 0.375769, -0.405272, -0.531085, 0.298916, -0.127581, -0.272159, 0.72865, -0.815565, -0.793074, 0.102878, 0.102878, 0.102878, 0.082645, 0.082645, 0.053889, 0.082645, 0.082645, 0.102878, 0.102878, 0.102878, 0.163486, 0.133594, 0.133594, 0.133594]"
CC1CC2CCCCC2N1c1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.394235, 0.175846, -0.218621, 0.001501, -0.148976, -0.129354, -0.119207, -0.174127, 0.080084, -0.128111, 0.350868, -0.36081, 0.371335, -0.591124, 0.531625, -0.636137, -0.182263, -0.202541, 0.607086, -0.627185, -0.188883, -0.212459, 0.123644, 0.123644, 0.123644, 0.067335, 0.101917, 0.101917, 0.066179, 0.077674, 0.077674, 0.07263, 0.07263, 0.07616, 0.07616, 0.084196, 0.084196, 0.083879, 0.125369, 0.125369, 0.125369, 0.135368, 0.135368, 0.135368]"
O=c1[nH]c(=O)c2c([nH]1)c(=O)nc1n2Cc2ccccc2-1,"[-0.682732, 0.725324, -0.464552, 0.557963, -0.571347, -0.028086, 0.073277, -0.380557, 0.537732, -0.645133, -0.573183, 0.358473, -0.020743, -0.087764, 0.077984, -0.137294, -0.064558, -0.102012, -0.084306, -0.068248, 0.410296, 0.400492, 0.14109, 0.14109, 0.130789, 0.114898, 0.120827, 0.120281]"
O=C([O-])c1ccccc1C(=O)C1(c2ccccc2)CC1,"[-0.834985, 0.670302, -0.732709, -0.072159, -0.099022, -0.094594, -0.083468, -0.116398, -0.036803, 0.475992, -0.559749, -0.017335, 0.071237, -0.139388, -0.096883, -0.10392, -0.096883, -0.139388, -0.231671, -0.231671, 0.114413, 0.112032, 0.114686, 0.108109, 0.109171, 0.108486, 0.106653, 0.108486, 0.109171, 0.119573, 0.119573, 0.119573, 0.119573]"
Cc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C(N)=O,"[-0.398299, 0.301562, -0.457387, 0.002064, 0.382151, -0.380883, 0.49308, -0.250993, 0.246796, -0.209255, -0.069634, -0.116389, -0.069634, -0.209255, -0.524305, 0.303593, -0.443066, 0.395598, -0.603575, -0.387608, 0.645232, -0.711885, -0.733236, 0.143563, 0.143563, 0.143563, 0.166864, 0.143715, 0.112397, 0.10953, 0.112397, 0.143715, 0.10397, 0.356247, 0.356247, 0.379779, 0.379779]"
NC(=O)C1CCCCN1S(=O)(=O)c1cccnc1Cl,"[-0.699192, 0.614422, -0.675836, 0.001336, -0.170676, -0.118802, -0.153676, -0.014444, -0.308134, 1.14817, -0.623858, -0.611098, -0.209702, 0.003654, -0.134199, 0.147532, -0.393161, 0.312082, -0.094314, 0.386677, 0.386677, 0.110979, 0.093871, 0.093871, 0.078092, 0.078092, 0.085738, 0.085738, 0.08542, 0.08542, 0.135057, 0.152443, 0.121818]"
Cc1ccc(C(C)[NH+]2C3CCCC2CC([NH3+])C3)s1,"[-0.365796, 0.108785, -0.197955, -0.13741, -0.039879, 0.134183, -0.393086, -0.107707, 0.138793, -0.185437, -0.120674, -0.185437, 0.138793, -0.267621, 0.211101, -0.47276, -0.267621, -0.006077, 0.131477, 0.131477, 0.131477, 0.134093, 0.138478, 0.12514, 0.136079, 0.136079, 0.136079, 0.321755, 0.09577, 0.088603, 0.088603, 0.084454, 0.084454, 0.088603, 0.088603, 0.09577, 0.124986, 0.124986, 0.0845, 0.398122, 0.398122, 0.398122, 0.124986, 0.124986]"
CCCCc1ccc(-c2noc3nc(C)[nH]c(=O)c23)s1,"[-0.328152, -0.072888, -0.120011, -0.165154, 0.077599, -0.19454, -0.103759, -0.058808, 0.217728, -0.324049, -0.081115, 0.41496, -0.564989, 0.545468, -0.465178, -0.419202, 0.595311, -0.608057, -0.300008, 0.017244, 0.0977, 0.0977, 0.0977, 0.065099, 0.065099, 0.072345, 0.072345, 0.099392, 0.099392, 0.140809, 0.124656, 0.166857, 0.166857, 0.166857, 0.404792]"
C=CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC,"[-0.327819, -0.067942, 0.043247, -0.285653, 0.60634, -0.645796, -0.243649, -0.126616, 0.31325, -0.413415, -0.345421, 0.31325, -0.413415, -0.285653, 0.60634, -0.645796, -0.243649, -0.126616, 0.135405, 0.135405, 0.09992, 0.064188, 0.108492, 0.108492, 0.108492, 0.139246, 0.139246, 0.139246, 0.367672, 0.139246, 0.139246, 0.139246, 0.108492, 0.108492, 0.108492]"
Cc1ccnc(C2(C)CCC[NH+]2Cc2ccccn2)n1,"[-0.416868, 0.383255, -0.250652, 0.156021, -0.3938, 0.335497, 0.190696, -0.410552, -0.195193, -0.122807, -0.030629, -0.054734, -0.124884, 0.236873, -0.174228, -0.024568, -0.141212, 0.106633, -0.431061, -0.467583, 0.141776, 0.141776, 0.141776, 0.15736, 0.11848, 0.143464, 0.143464, 0.143464, 0.109259, 0.109259, 0.094643, 0.094643, 0.114927, 0.114927, 0.311, 0.136894, 0.136894, 0.123663, 0.127473, 0.130547, 0.094107]"
O=C([O-])CC(Cc1ccc(F)cc1F)C(F)(F)F,"[-0.818974, 0.74054, -0.856616, -0.29789, -0.14373, -0.164467, -0.044026, -0.092401, -0.256766, 0.325657, -0.167578, -0.372443, 0.274011, -0.153119, 0.755493, -0.254716, -0.254716, -0.254716, 0.125445, 0.125445, 0.110837, 0.10433, 0.10433, 0.13223, 0.148145, 0.185696]"
COc1c2ccc(C(=O)N3Cc4cncnc4C3)cc2nn1C,"[-0.130441, -0.202487, 0.232801, -0.144742, -0.082592, -0.161501, -0.029227, 0.512556, -0.670669, -0.133008, -0.055948, -0.024915, 0.115162, -0.434648, 0.274991, -0.452732, 0.268299, -0.103367, -0.184656, 0.187899, -0.52814, 0.168184, -0.245461, 0.117497, 0.117497, 0.117497, 0.117377, 0.126864, 0.106496, 0.106496, 0.126273, 0.101085, 0.121051, 0.121051, 0.142087, 0.134457, 0.134457, 0.134457]"
CCC(NC(=O)C1([NH+]2CCOCC2)CCCCC1)c1cnn(C)c1,"[-0.323098, -0.130709, 0.158619, -0.407648, 0.488254, -0.619632, 0.109815, -0.048162, -0.08023, 0.051863, -0.323658, 0.051863, -0.08023, -0.209876, -0.113799, -0.119782, -0.113799, -0.209876, -0.065238, -0.044198, -0.450867, 0.244486, -0.262707, -0.131723, 0.102318, 0.102318, 0.102318, 0.083809, 0.083809, 0.076029, 0.301637, 0.313776, 0.127005, 0.127005, 0.083095, 0.083095, 0.083095, 0.083095, 0.127005, 0.127005, 0.116855, 0.116855, 0.077474, 0.077474, 0.071063, 0.071063, 0.077474, 0.077474, 0.116855, 0.116855, 0.138327, 0.131999, 0.131999, 0.131999, 0.17015]"
S1(=O)(=O)[C@H]2N(C(=O)C2=NO)C(C([O-])=O)=C(COC(=O)C)C1,"[1.160379, -0.650133, -0.643853, -0.131676, -0.142505, 0.478662, -0.502076, 0.039229, -0.089513, -0.36684, -0.017693, 0.681637, -0.783222, -0.778767, 0.024308, 0.032208, -0.28759, 0.728741, -0.642224, -0.514785, -0.358785, 0.193908, 0.461149, 0.10369, 0.094034, 0.175497, 0.157754, 0.175031, 0.186304, 0.217132]"
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]"
CC(C)(C)Oc1c(C#N)ccc(F)c1C(C)(C)[NH3+],"[-0.434114, 0.442929, -0.434114, -0.434114, -0.327593, 0.264508, -0.096141, 0.344956, -0.514275, -0.043927, -0.235468, 0.293005, -0.138406, -0.216391, 0.399521, -0.434024, -0.434024, -0.520972, 0.128689, 0.128689, 0.128689, 0.128689, 0.128689, 0.128689, 0.128689, 0.128689, 0.128689, 0.148109, 0.171361, 0.138395, 0.138395, 0.138395, 0.138395, 0.138395, 0.138395, 0.403534, 0.403534, 0.403534]"
[P+](C12CC3CC(C1)CC(C2)C3)(CO)(CO)CO,"[0.695025, -0.003931, -0.204498, 0.060498, -0.197958, 0.050518, -0.211558, -0.198529, 0.050937, -0.211137, -0.198136, -0.109217, -0.452915, -0.112305, -0.432879, -0.100424, -0.477941, 0.079799, 0.082308, 0.064403, 0.091779, 0.079232, 0.067252, 0.095442, 0.076839, 0.089516, 0.077135, 0.068251, 0.094364, 0.072807, 0.081236, 0.09137, 0.112717, 0.108622, 0.3806, 0.130073, 0.120044, 0.378397, 0.120894, 0.105984, 0.385388]"
CC(C)c1cnc(Br)cc1OC1CC1,"[-0.36525, 0.111308, -0.36525, -0.078588, 0.071997, -0.465464, 0.291725, -0.148105, -0.322337, 0.283156, -0.200484, 0.157168, -0.265114, -0.265114, 0.105776, 0.105776, 0.105776, 0.055625, 0.105776, 0.105776, 0.105776, 0.102919, 0.164336, 0.084668, 0.129536, 0.129536, 0.129536, 0.129536]"
[NH3+]CC1(CO)CCCC[NH+](Cc2ccccc2)C1,"[-0.422845, -0.020138, 0.053309, 0.065014, -0.579353, -0.20383, -0.11918, -0.155429, -0.048712, 0.017128, -0.106769, 0.062003, -0.148932, -0.088416, -0.09738, -0.088416, -0.148932, -0.121468, 0.379712, 0.379712, 0.379712, 0.113844, 0.113844, 0.069064, 0.069064, 0.453628, 0.098174, 0.098174, 0.080936, 0.080936, 0.098203, 0.098203, 0.11558, 0.11558, 0.256664, 0.146551, 0.146551, 0.123697, 0.111062, 0.111225, 0.111062, 0.123697, 0.138734, 0.138734]"
Ic1c(=O)[nH]c(=O)n(C)c1-c1ccccc1,"[-0.028955, -0.259969, 0.605583, -0.652623, -0.458075, 0.673748, -0.667626, -0.116642, -0.212754, 0.223006, 0.015776, -0.125788, -0.082896, -0.089418, -0.082449, -0.127203, 0.406078, 0.126584, 0.130076, 0.13472, 0.125524, 0.112451, 0.112301, 0.113839, 0.124713]"
Cc1ccccc1C([NH3+])c1nnc(C(O)CO)o1,"[-0.388472, 0.134837, -0.158651, -0.078919, -0.099791, -0.134625, -0.043929, 0.072209, -0.449294, 0.332952, -0.317194, -0.335691, 0.325886, 0.142288, -0.603206, 0.08777, -0.626122, -0.19938, 0.130368, 0.130368, 0.130368, 0.116104, 0.11061, 0.115379, 0.116748, 0.150262, 0.404559, 0.404559, 0.404559, 0.098151, 0.443923, 0.070754, 0.070754, 0.441865]"
Cc1cccc(NC(=O)C(C)n2nncc2C[NH3+])c1C,"[-0.370752, 0.109481, -0.177563, -0.09704, -0.196632, 0.172384, -0.399364, 0.541438, -0.624494, 0.024538, -0.37469, 0.07418, -0.137655, -0.297308, -0.091261, 0.067979, -0.017955, -0.421992, 0.016865, -0.36039, 0.119319, 0.119319, 0.119319, 0.110001, 0.111301, 0.122146, 0.298319, 0.130051, 0.135354, 0.135354, 0.135354, 0.1755, 0.144215, 0.144215, 0.396383, 0.396383, 0.396383, 0.123771, 0.123771, 0.123771]"
CCc1c(C(=O)c2ccc(S(C)(=O)=O)cc2)oc2ccc(F)cc12,"[-0.319126, -0.099557, 0.046069, 0.016846, 0.402134, -0.528366, 0.004401, -0.098138, -0.072274, -0.117179, 1.209688, -0.558148, -0.689805, -0.689805, -0.072274, -0.098138, -0.192868, 0.20484, -0.157152, -0.199695, 0.284844, -0.167467, -0.247089, -0.032786, 0.107864, 0.107864, 0.107864, 0.09154, 0.09154, 0.140233, 0.136897, 0.213113, 0.213113, 0.213113, 0.136897, 0.140233, 0.153008, 0.157051, 0.160715]"
CCOC(=O)C1=C(NC(=O)Nc2ccc(OCC)cc2)C(C)=NC1C,"[-0.363322, 0.122628, -0.264603, 0.599252, -0.624587, -0.2644, 0.193187, -0.414642, 0.687761, -0.617195, -0.47007, 0.212042, -0.172646, -0.218953, 0.248183, -0.296245, 0.122093, -0.366618, -0.218953, -0.172646, 0.308925, -0.402793, -0.506118, 0.192648, -0.371003, 0.118124, 0.118124, 0.118124, 0.067259, 0.067259, 0.333841, 0.380194, 0.130184, 0.127621, 0.064527, 0.064527, 0.116297, 0.116297, 0.116297, 0.127621, 0.130184, 0.13894, 0.13894, 0.13894, 0.086316, 0.119487, 0.119487, 0.119487]"
CC12CCC(C(C[NH+]3CCCCC3)C1=O)C2(C)C,"[-0.36934, 0.15506, -0.244533, -0.252149, -0.070071, -0.02647, -0.066404, -0.014497, -0.032586, -0.154434, -0.129602, -0.154434, -0.032586, 0.143547, -0.121549, 0.157119, -0.376077, -0.376077, 0.108696, 0.108696, 0.108696, 0.08105, 0.08105, 0.09205, 0.09205, 0.077986, 0.06619, 0.098914, 0.098914, 0.336512, 0.10843, 0.10843, 0.094276, 0.094276, 0.079615, 0.079615, 0.094276, 0.094276, 0.10843, 0.10843, 0.107371, 0.107371, 0.107371, 0.107371, 0.107371, 0.107371]"
CC(C)N(C)c1nc(N)c(C#N)c(C(C#N)Cc2ccccc2)c1C#N,"[-0.390605, 0.201577, -0.390605, -0.069782, -0.232812, 0.346876, -0.528022, 0.474248, -0.622238, -0.218257, 0.333346, -0.530159, 0.122893, -0.057084, 0.346871, -0.503119, -0.192936, 0.099733, -0.151643, -0.090944, -0.110245, -0.090944, -0.151643, -0.201242, 0.3274, -0.536256, 0.119005, 0.119005, 0.119005, 0.056961, 0.119005, 0.119005, 0.119005, 0.123055, 0.123055, 0.123055, 0.382689, 0.382689, 0.143696, 0.112716, 0.112716, 0.109617, 0.107526, 0.106643, 0.107526, 0.109617]"
C#CCSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,"[-0.39152, 0.026936, -0.120669, -0.094722, 0.064842, 0.075933, -0.379613, 0.089988, -0.40031, 0.325971, -0.209742, 0.528258, -0.575533, -0.172996, -0.204716, 0.595832, -0.639908, -0.131765, -0.207804, 0.283941, 0.13898, 0.14662, 0.129772, 0.128099, 0.124741, 0.118313, 0.127855, 0.124849, 0.127127, 0.121079, 0.131088, 0.119077]"
O=C(NN1CCOCC1)C12CC3CC(C1)CC(C2)C3,"[-0.678806, 0.532981, -0.348636, -0.085385, -0.10381, 0.046044, -0.347932, 0.046044, -0.10381, 0.032307, -0.201323, 0.045164, -0.191636, 0.045164, -0.201323, -0.191636, 0.045164, -0.201323, -0.191636, 0.315492, 0.091415, 0.091415, 0.07491, 0.07491, 0.07491, 0.07491, 0.091415, 0.091415, 0.081866, 0.081866, 0.049549, 0.072292, 0.072292, 0.049549, 0.081866, 0.081866, 0.072292, 0.072292, 0.049549, 0.081866, 0.081866, 0.072292, 0.072292]"
Cc1n[nH]c(SCc2ncnn2-c2ccc(F)cc2)n1,"[-0.416049, 0.415719, -0.44376, -0.141117, 0.280953, -0.038079, -0.23789, 0.329097, -0.516955, 0.173697, -0.369528, 0.08529, 0.13197, -0.133685, -0.210775, 0.296443, -0.166461, -0.210775, -0.133685, -0.557614, 0.144299, 0.144299, 0.144299, 0.381528, 0.156577, 0.156577, 0.150559, 0.132531, 0.160003, 0.160003, 0.132531]"
CC(C)[NH2+]CC(O)CCOC1CC2CCC1(C)C2(C)C,"[-0.400313, 0.239591, -0.400313, -0.216435, -0.084278, 0.241486, -0.618869, -0.245234, 0.068495, -0.296849, 0.147441, -0.245562, -0.022112, -0.157854, -0.17724, 0.076625, -0.36798, 0.152526, -0.377128, -0.377128, 0.127623, 0.127623, 0.127623, 0.076575, 0.127623, 0.127623, 0.127623, 0.345963, 0.345963, 0.118856, 0.118856, 0.053613, 0.437577, 0.098873, 0.098873, 0.050838, 0.050838, 0.029086, 0.085676, 0.085676, 0.058824, 0.068711, 0.068711, 0.073527, 0.073527, 0.105458, 0.105458, 0.105458, 0.106409, 0.106409, 0.106409, 0.106409, 0.106409, 0.106409]"
O=C(C1CCC1)N1CCC(Oc2nnc(-c3ccccc3)o2)CC1,"[-0.669477, 0.515828, -0.104209, -0.145122, -0.129594, -0.145122, -0.183073, -0.016772, -0.222601, 0.215349, -0.270215, 0.564202, -0.440573, -0.348972, 0.347064, -0.010971, -0.109723, -0.092395, -0.080341, -0.092395, -0.109723, -0.248735, -0.222601, -0.016772, 0.097827, 0.081128, 0.081128, 0.076533, 0.076533, 0.081128, 0.081128, 0.089436, 0.089436, 0.105549, 0.105549, 0.074522, 0.119145, 0.1177, 0.113387, 0.1177, 0.119145, 0.105549, 0.105549, 0.089436, 0.089436]"
COc1ccc(C)cc1-c1c(C2CC2C)noc1N,"[-0.133949, -0.229692, 0.202844, -0.238387, -0.148202, 0.12923, -0.367359, -0.193455, 0.013742, -0.259542, 0.202853, -0.092408, -0.262636, 0.032868, -0.340759, -0.450946, -0.139128, 0.420516, -0.671125, 0.106057, 0.106057, 0.106057, 0.125416, 0.111123, 0.113841, 0.113841, 0.113841, 0.116811, 0.102662, 0.118263, 0.118263, 0.075272, 0.106488, 0.106488, 0.106488, 0.389281, 0.389281]"
Cc1ccc(C2(CC(=O)[O-])CCCN(C)C2=O)cc1,"[-0.374895, 0.152902, -0.163476, -0.136931, 0.054107, 0.026979, -0.31936, 0.740977, -0.781904, -0.875755, -0.177326, -0.140262, -0.017526, -0.123566, -0.216377, 0.481426, -0.659275, -0.136931, -0.163476, 0.117052, 0.117052, 0.117052, 0.111711, 0.10556, 0.116969, 0.116969, 0.089147, 0.089147, 0.077787, 0.077787, 0.072329, 0.072329, 0.110834, 0.110834, 0.110834, 0.10556, 0.111711]"
CC(C)(C)n1ncn(CCOc2cccc(C#N)c2)c1=O,"[-0.413662, 0.364496, -0.413662, -0.413662, -0.070221, -0.357659, 0.086691, -0.124103, -0.051114, 0.034482, -0.250654, 0.270842, -0.209464, -0.053851, -0.15237, 0.053315, 0.331807, -0.521886, -0.225142, 0.541288, -0.674225, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.123759, 0.177893, 0.115255, 0.115255, 0.082872, 0.082872, 0.142341, 0.12701, 0.133104, 0.158317]"
CCOCC1CCCN(C(=O)C(CC)c2c(C)noc2C)C1,"[-0.369136, 0.115741, -0.321904, 0.025518, -0.018661, -0.153892, -0.139926, -0.03046, -0.148393, 0.486469, -0.649537, -0.092656, -0.093847, -0.324209, -0.162883, 0.268595, -0.392192, -0.405366, -0.096432, 0.266925, -0.408109, -0.051046, 0.112849, 0.112849, 0.112849, 0.046532, 0.046532, 0.056078, 0.056078, 0.067638, 0.075603, 0.075603, 0.086161, 0.086161, 0.079518, 0.079518, 0.095412, 0.081013, 0.081013, 0.105656, 0.105656, 0.105656, 0.138758, 0.138758, 0.138758, 0.149704, 0.149704, 0.149704, 0.080821, 0.080821]"
COc1cc2nc(C=Cc3ncc[nH]3)sc2cc1OC,"[-0.125701, -0.231787, 0.163098, -0.294167, 0.191934, -0.465583, 0.207717, -0.157824, -0.164969, 0.32919, -0.559276, -0.038588, -0.038337, -0.255576, -0.00448, -0.00501, -0.263931, 0.1698, -0.227523, -0.129373, 0.110605, 0.110605, 0.110605, 0.148976, 0.152539, 0.14515, 0.127236, 0.141683, 0.369031, 0.152137, 0.110605, 0.110605, 0.110605]"
CC1(C)[C@H]2CC[C@]1(C(=O)Oc1ccccc1)c1nc(C#N)c(C#N)nc12,"[-0.392874, 0.199991, -0.392874, -0.112859, -0.149309, -0.161459, -0.118383, 0.627115, -0.543664, -0.288755, 0.248636, -0.202977, -0.071313, -0.114569, -0.071313, -0.202977, 0.191922, -0.281392, 0.130683, 0.280606, -0.399438, 0.145128, 0.273871, -0.399438, -0.323773, 0.218347, 0.123499, 0.123499, 0.123499, 0.123499, 0.123499, 0.123499, 0.123605, 0.104774, 0.104774, 0.1098, 0.1098, 0.139211, 0.113301, 0.112293, 0.113301, 0.139211]"
CCOc1ccccc1C(CC(=O)N1CCOCC1(C)C)NC(C)=O,"[-0.361485, 0.11427, -0.233973, 0.211836, -0.249084, -0.080649, -0.142369, -0.122504, -0.07904, 0.169889, -0.327621, 0.555655, -0.649774, -0.207511, -0.06656, 0.051496, -0.341304, -0.013273, 0.282375, -0.422012, -0.422012, -0.438322, 0.668439, -0.480584, -0.753945, 0.115611, 0.115611, 0.115611, 0.064925, 0.064925, 0.125805, 0.110567, 0.104576, 0.112687, 0.054819, 0.137314, 0.137314, 0.094767, 0.094767, 0.069464, 0.069464, 0.081811, 0.081811, 0.127373, 0.127373, 0.127373, 0.127373, 0.127373, 0.127373, 0.34814, 0.157945, 0.157945, 0.157945]"
COC1OC2C(CO)OC(N3C=NC4C(N)=NC=NC34)C2O1,"[-0.120426, -0.341846, 0.503558, -0.387632, 0.103755, 0.105134, 0.060472, -0.622476, -0.364544, 0.224353, -0.275509, 0.226829, -0.500398, -0.01295, 0.498108, -0.587941, -0.650854, 0.303227, -0.598456, 0.226799, 0.09021, -0.382019, 0.114345, 0.096799, 0.088993, 0.055417, 0.110526, 0.060366, 0.077456, 0.069024, 0.433853, 0.066348, 0.137868, 0.12074, 0.39852, 0.401719, 0.089125, 0.066445, 0.115062]"
CS(=O)(=O)c1ccc(-c2cnc(N)nn2)cc1,"[-0.556167, 1.207194, -0.695308, -0.695308, -0.133051, -0.070354, -0.120756, 0.067554, 0.073832, 0.112319, -0.462379, 0.580728, -0.65951, -0.388752, -0.161446, -0.120756, -0.070354, 0.211285, 0.211285, 0.211285, 0.13195, 0.124323, 0.129915, 0.4081, 0.4081, 0.124323, 0.13195]"
O=C(CC1CCCO1)Nc1ccn(Cc2cccc3cccnc23)n1,"[-0.680556, 0.63503, -0.354279, 0.231866, -0.186761, -0.152392, 0.079561, -0.392107, -0.424187, 0.335879, -0.347355, -0.060891, 0.191051, -0.098246, 0.021701, -0.136982, -0.08327, -0.10914, 0.034356, -0.10914, -0.154273, 0.122584, -0.416325, 0.156687, -0.502757, 0.14828, 0.14828, 0.040247, 0.091163, 0.091163, 0.083408, 0.083408, 0.055227, 0.055227, 0.369539, 0.167736, 0.162734, 0.10751, 0.10751, 0.108806, 0.11421, 0.122587, 0.122587, 0.130653, 0.089666]"
O=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1,"[-0.655722, 0.619152, -0.292762, -0.155896, 0.077301, -0.142671, -0.090032, -0.095333, -0.090032, -0.142671, 1.100496, -0.650835, -0.650835, -0.218204, -0.060881, -0.105846, -0.036809, -0.180887, 0.24818, -0.442529, 0.150886, 0.150886, 0.16474, 0.118317, 0.11207, 0.109106, 0.11207, 0.118317, 0.13244, 0.127335, 0.121665, 0.157556, 0.391428]"
NC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.682658, 0.680087, -0.707966, -0.300494, -0.021353, 0.270378, -0.497436, 0.165191, -0.164462, -0.107051, -0.094522, -0.18164, 0.127518, -0.283974, 1.147226, -0.537435, -0.537435, -0.142475, -0.071169, -0.07956, -0.045977, -0.07956, -0.071169, 0.371374, 0.371374, 0.167201, 0.167201, 0.134536, 0.113287, 0.114079, 0.135446, 0.130197, 0.128463, 0.124113, 0.128463, 0.130197]"
O=S(Cc1ccn(-c2ccccc2)n1)c1cccs1,"[-0.685368, 0.622516, -0.312222, 0.2297, -0.292101, -0.057457, 0.157922, 0.141724, -0.180458, -0.07656, -0.113689, -0.07656, -0.180458, -0.416187, -0.159985, -0.112016, -0.110812, -0.166771, 0.11002, 0.161391, 0.161391, 0.153697, 0.162178, 0.122833, 0.113151, 0.10744, 0.113151, 0.122833, 0.141672, 0.143297, 0.175725]"
O1C2([NH+](Cc3ccccc3)C)CC3CC1CC(C2)C3,"[-0.361255, 0.384317, -0.043383, -0.091777, 0.069996, -0.151044, -0.090204, -0.10183, -0.089192, -0.148395, -0.239812, -0.296814, 0.059896, -0.237679, 0.218881, -0.242309, 0.062023, -0.296816, -0.204196, 0.323905, 0.126348, 0.132757, 0.128561, 0.110612, 0.110308, 0.11013, 0.118611, 0.133919, 0.142561, 0.145781, 0.116152, 0.121776, 0.066735, 0.099078, 0.090325, 0.056976, 0.092071, 0.098442, 0.066653, 0.122368, 0.120015, 0.081765, 0.083745]"
CCCCN1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.324389, -0.06554, -0.159747, -0.016891, -0.270542, 0.432789, -0.075599, -0.566218, 0.278294, -0.161355, -0.045832, -0.100652, -0.065639, -0.212097, 1.186418, -0.598381, -0.5734, 0.099896, 0.098463, 0.101037, 0.06824, 0.069564, 0.077227, 0.087695, 0.101396, 0.101353, 0.137351, 0.126392, 0.130368, 0.139799]"
CC1COCC(C)[NH+]1CCSc1ccccc1F,"[-0.392192, 0.106895, -0.004662, -0.327548, -0.004662, 0.106895, -0.392192, -0.028112, -0.045193, -0.181211, -0.115792, -0.074503, -0.098757, -0.111209, -0.047389, -0.222105, 0.269721, -0.157844, 0.131511, 0.131511, 0.131511, 0.111921, 0.096011, 0.096011, 0.096011, 0.096011, 0.111921, 0.131511, 0.131511, 0.131511, 0.308147, 0.11533, 0.11533, 0.136973, 0.136973, 0.121998, 0.115798, 0.118652, 0.153711]"
CC(=O)Nc1cccc(-n2cnnc2SC2CC(C)OC(C)C2)c1,"[-0.490819, 0.677776, -0.726447, -0.441227, 0.249844, -0.182992, -0.052779, -0.18566, 0.174603, -0.060555, 0.127361, -0.343026, -0.370725, 0.229897, -0.13137, 0.068425, -0.245859, 0.264819, -0.408423, -0.393846, 0.264819, -0.408423, -0.245859, -0.255204, 0.161137, 0.161137, 0.161137, 0.380133, 0.132324, 0.122508, 0.131983, 0.179194, 0.084269, 0.102828, 0.102828, 0.035662, 0.12044, 0.12044, 0.12044, 0.035662, 0.12044, 0.12044, 0.12044, 0.102828, 0.102828, 0.166575]"
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C([NH3+])CC2,"[-0.133012, -0.198417, 0.184074, -0.316396, 0.100521, -0.142166, 0.137929, -0.190915, -0.121713, 0.010331, -0.234838, -0.13736, 0.020805, -0.047989, -0.229158, 0.413184, -0.574109, 0.2241, -0.504594, -0.25931, 0.025954, 0.15662, -0.470662, -0.182945, -0.154545, 0.109481, 0.109481, 0.109481, 0.133038, 0.100778, 0.100778, 0.100778, 0.098474, 0.098474, 0.098474, 0.120353, 0.150649, 0.450564, 0.163109, 0.089074, 0.401284, 0.401284, 0.401284, 0.099908, 0.099908, 0.093978, 0.093978]"
P([O-])([O-])(=O)CO[C@H]1O[C@@H](n2c(=O)[nH]c(=O)cc2)[C@H](O)[C@@H]1O,"[1.297344, -0.969049, -0.969049, -1.022562, -0.233555, -0.268792, 0.295254, -0.367206, 0.218987, -0.182405, 0.644463, -0.608014, -0.469044, 0.603201, -0.606758, -0.376936, 0.120341, 0.122691, -0.53948, 0.105912, -0.584786, 0.084766, 0.084766, 0.040756, 0.066978, 0.354251, 0.168004, 0.119589, 0.062968, 0.387326, 0.059023, 0.361016]"
N#Cc1c(SCCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,"[-0.477864, 0.310704, -0.052578, 0.194188, -0.072521, -0.111703, -0.265676, 0.679585, -0.721419, -0.719515, -0.364262, 0.272438, 0.028375, -0.13287, 0.755486, -0.237362, -0.237362, -0.237362, -0.171799, -0.124664, -0.117946, -0.203822, 0.105222, 0.105222, 0.135258, 0.135258, 0.39573, 0.39573, 0.096954, 0.096954, 0.082103, 0.082103, 0.079007, 0.079007, 0.109701, 0.109701]"
Cc1cccc(OCc2nnc(SCCC(C)(C)C#N)o2)c1,"[-0.37331, 0.188277, -0.208159, -0.068818, -0.237984, 0.269779, -0.262856, -0.04051, 0.373212, -0.33749, -0.350988, 0.318128, -0.008041, -0.131624, -0.177071, 0.203106, -0.39462, -0.389556, 0.331784, -0.538475, -0.203983, -0.311853, 0.119742, 0.119789, 0.119752, 0.109915, 0.105408, 0.130093, 0.128248, 0.129562, 0.117032, 0.119344, 0.105236, 0.105835, 0.133068, 0.13807, 0.131722, 0.131838, 0.129612, 0.137648, 0.139134]"
O=c1[nH]cccc1CC(O)(c1ccccc1)c1ccccc1,"[-0.728094, 0.513823, -0.314044, 0.083741, -0.217972, -0.053008, -0.057895, -0.239001, 0.295724, -0.635877, 0.014143, -0.130519, -0.095947, -0.108622, -0.095947, -0.130519, 0.014143, -0.130519, -0.095947, -0.108622, -0.095947, -0.130519, 0.384146, 0.127033, 0.130231, 0.118702, 0.103124, 0.103124, 0.436493, 0.103054, 0.106091, 0.103995, 0.106091, 0.103054, 0.103054, 0.106091, 0.103995, 0.106091, 0.103054]"
COC(=O)c1scc(C#N)c1-n1c(C)ccc1C,"[-0.125328, -0.250656, 0.616718, -0.567223, -0.242275, 0.236344, -0.154296, -0.041164, 0.33853, -0.484023, 0.166613, -0.122458, 0.176994, -0.390201, -0.288861, -0.288861, 0.176994, -0.390201, 0.116104, 0.116104, 0.116104, 0.221229, 0.129385, 0.129385, 0.129385, 0.143752, 0.143752, 0.129385, 0.129385, 0.129385]"
CC(=O)C(C)(C)OC(=O)Nc1nc2ccccc2s1,"[-0.479085, 0.511068, -0.533386, 0.293763, -0.429927, -0.428465, -0.35586, 0.758577, -0.593303, -0.447517, 0.373567, -0.527054, 0.195647, -0.174742, -0.09368, -0.112171, -0.12549, -0.027704, -0.017369, 0.159833, 0.154106, 0.174784, 0.13993, 0.142451, 0.139569, 0.14107, 0.144177, 0.141934, 0.397685, 0.1295, 0.10855, 0.113423, 0.12612]"
Cn1c(Oc2cccc(Cl)c2)cc(=O)n(C)c1=O,"[-0.21134, -0.146333, 0.425736, -0.220779, 0.273229, -0.217269, -0.041064, -0.180947, 0.178474, -0.135595, -0.266545, -0.51016, 0.57812, -0.658334, -0.176024, -0.204278, 0.603692, -0.642715, 0.131756, 0.131756, 0.131756, 0.153314, 0.127769, 0.139179, 0.174237, 0.189766, 0.1242, 0.1242, 0.1242]"
COc1cc(OC)c2c(c1C)C(C(=O)[O-])OC2=O,"[-0.140133, -0.187501, 0.259634, -0.358386, 0.311557, -0.272987, -0.124151, -0.271027, 0.017421, 0.007826, -0.35049, 0.044297, 0.690665, -0.807033, -0.787446, -0.329615, 0.62282, -0.62156, 0.114359, 0.114359, 0.114359, 0.165609, 0.103413, 0.103413, 0.103413, 0.123432, 0.123432, 0.123432, 0.106887]"
S=c1nc2n(n1C(=O)c1ccc(F)cc1)cccc2,"[-0.658031, 0.374294, -0.563346, 0.340199, 0.115535, -0.113732, 0.522153, -0.476472, -0.085085, -0.048774, -0.226223, 0.33261, -0.159525, -0.226223, -0.048774, 0.018808, -0.149268, -0.006609, -0.195277, 0.132052, 0.165056, 0.165056, 0.132052, 0.176929, 0.158164, 0.148719, 0.175715]"
Nc1nc(=O)n(C2CCCCO2)cc1Br,"[-0.60946, 0.495675, -0.671957, 0.660148, -0.722155, -0.151499, 0.290077, -0.230701, -0.111219, -0.171286, 0.067437, -0.350428, 0.064265, -0.139183, -0.075186, 0.383481, 0.383481, 0.053267, 0.105814, 0.105814, 0.079192, 0.079192, 0.086862, 0.086862, 0.068978, 0.068978, 0.153551]"
NC(=[NH2+])c1ccccc1-n1ccnc1C[C@@H]([NH3+])C(=O)[O-],"[-0.631456, 0.55902, -0.613762, -0.101737, -0.096901, -0.084354, -0.061196, -0.15911, 0.146191, -0.062161, -0.124299, -0.036568, -0.490523, 0.301436, -0.271381, 0.079477, -0.440278, 0.669932, -0.784495, -0.792455, 0.423258, 0.423258, 0.410641, 0.410641, 0.134479, 0.12461, 0.125688, 0.141165, 0.150477, 0.129991, 0.1334, 0.1334, 0.110571, 0.381014, 0.381014, 0.381014]"
COC(=O)C(NS(C)(=O)=O)(c1cccn1C)C(F)(F)F,"[-0.131579, -0.213569, 0.564113, -0.516212, -0.04415, -0.579161, 1.333272, -0.561855, -0.661623, -0.661623, 0.017675, -0.223788, -0.222357, -0.105771, 0.080008, -0.244362, 0.714599, -0.231647, -0.231647, -0.231647, 0.121543, 0.121543, 0.121543, 0.35853, 0.217791, 0.217791, 0.217791, 0.139015, 0.1356, 0.131848, 0.122776, 0.122776, 0.122776]"
CCOc1cccc(OC(C([NH3+])CC)C(F)(F)F)c1,"[-0.374989, 0.122038, -0.299396, 0.298476, -0.277363, -0.029274, -0.283705, 0.286488, -0.243631, -0.079994, 0.150017, -0.47878, -0.137075, -0.334932, 0.725344, -0.241529, -0.241529, -0.241529, -0.346632, 0.117902, 0.117902, 0.117902, 0.068362, 0.068362, 0.130942, 0.112529, 0.148568, 0.148252, 0.107665, 0.403665, 0.403665, 0.403665, 0.097171, 0.097171, 0.108738, 0.108738, 0.108738, 0.15806]"
Cc1csc2nc(-c3ccco3)c(Br)n12,"[-0.395427, 0.249434, -0.300493, 0.085136, 0.236583, -0.524369, 0.064821, 0.166723, -0.233824, -0.197341, 0.025447, -0.176782, 0.036954, -0.018535, -0.072511, 0.140031, 0.140031, 0.140031, 0.202169, 0.142953, 0.152794, 0.136174]"
O=C(N1CCCC1)C1=CC2(c3c1cccc3)CC[NH2+]CC2,"[-0.706544, 0.515803, -0.145015, -0.004563, -0.135299, -0.13228, -0.016936, -0.08823, -0.171614, 0.118962, 0.009987, 0.025921, -0.143977, -0.099723, -0.106153, -0.140219, -0.204024, 0.00599, -0.189916, 0.005715, -0.20258, 0.076815, 0.072387, 0.080563, 0.086919, 0.087681, 0.081066, 0.075144, 0.067034, 0.142886, 0.115178, 0.105866, 0.108859, 0.11999, 0.111869, 0.101464, 0.105139, 0.104857, 0.368581, 0.368395, 0.105207, 0.105637, 0.109386, 0.103773]"
Cc1ccc([O-])c(C[NH+](C)C(C)(C)c2ccc3c(c2)OCO3)[nH+]1,"[-0.425322, 0.29469, -0.173171, -0.154145, 0.312634, -0.737311, 0.051906, -0.104413, -0.02919, -0.228549, 0.276628, -0.428862, -0.428862, -0.002151, -0.152869, -0.188211, 0.158181, 0.164892, -0.236621, -0.274318, 0.219485, -0.273321, -0.206949, 0.145325, 0.145325, 0.145325, 0.152764, 0.136754, 0.142423, 0.142423, 0.308832, 0.136441, 0.136441, 0.136441, 0.143057, 0.143057, 0.143057, 0.143057, 0.143057, 0.143057, 0.133026, 0.145837, 0.14994, 0.092993, 0.092993, 0.36422]"
Cc1occc1C(=O)N1CC2COCC(C1)[NH+]2C(C)C,"[-0.410879, 0.277621, -0.167665, 0.024924, -0.22467, -0.210455, 0.509038, -0.568583, -0.15461, -0.099453, 0.0612, 0.006663, -0.266554, 0.010796, 0.074002, -0.113026, -0.09886, 0.205464, -0.404474, -0.405366, 0.151826, 0.13935, 0.143692, 0.128083, 0.156872, 0.107424, 0.134344, 0.104525, 0.084527, 0.105696, 0.106804, 0.063944, 0.104008, 0.10589, 0.119634, 0.296751, 0.083085, 0.13286, 0.126837, 0.148502, 0.126767, 0.134346, 0.14912]"
CC[NH+](CC)CC(=O)n1c(C(C)=O)nc2ccccc12,"[-0.3667, 0.01815, -0.005093, -0.002252, -0.35856, -0.208235, 0.553781, -0.46968, -0.168489, 0.233316, 0.528879, -0.483926, -0.508744, -0.46251, 0.154854, -0.14993, -0.095736, -0.084658, -0.168494, 0.106912, 0.126077, 0.127542, 0.134513, 0.104363, 0.121065, 0.325675, 0.125749, 0.108776, 0.119523, 0.132883, 0.125582, 0.179384, 0.189849, 0.175013, 0.158951, 0.177982, 0.135311, 0.114543, 0.118448, 0.135888]"
CCCn1nc(C(C)C)cc(CCC(=O)[O-])c1=O,"[-0.320667, -0.098439, -0.050369, 0.070436, -0.291937, 0.188185, 0.067866, -0.357548, -0.357456, -0.185203, 0.023633, -0.128504, -0.277759, 0.753288, -0.821958, -0.873319, 0.418798, -0.676275, 0.103397, 0.103774, 0.106046, 0.07722, 0.077149, 0.089983, 0.09247, 0.068152, 0.102219, 0.11109, 0.106961, 0.102298, 0.106963, 0.110853, 0.137108, 0.093037, 0.096046, 0.116733, 0.115729]"
Cn1c(SCC(N)=O)nnc1-c1nc(-c2ccccc2)no1,"[-0.253907, 0.044897, 0.191794, -0.018011, -0.30505, 0.673593, -0.684728, -0.717421, -0.306306, -0.27334, 0.154533, 0.346805, -0.485819, 0.327613, 0.008554, -0.110975, -0.090206, -0.082125, -0.091019, -0.109151, -0.291682, -0.060511, 0.155576, 0.147517, 0.128483, 0.171972, 0.18112, 0.350474, 0.413172, 0.117161, 0.117033, 0.114919, 0.118397, 0.116636]"
CC(C(=O)[O-])N(C(=O)OC(C)(C)C)c1cscn1,"[-0.365481, 0.046369, 0.670206, -0.797232, -0.819031, -0.236367, 0.705726, -0.649302, -0.351768, 0.45454, -0.430956, -0.430956, -0.430956, 0.316198, -0.33171, 0.095553, 0.004598, -0.374859, 0.111257, 0.111257, 0.111257, 0.095441, 0.127573, 0.127573, 0.127573, 0.127573, 0.127573, 0.127573, 0.127573, 0.127573, 0.127573, 0.176936, 0.171119]"
O=C([O-])c1ccccc1Cn1ccnc1C(F)(F)F,"[-0.829922, 0.693994, -0.795329, -0.106573, -0.098762, -0.103924, -0.080073, -0.154834, 0.071135, -0.079693, 0.034321, -0.088003, -0.016932, -0.463236, 0.036503, 0.739015, -0.242037, -0.242037, -0.242037, 0.110886, 0.107811, 0.111381, 0.106118, 0.115264, 0.115264, 0.16657, 0.135131]"
Cc1ccc(Nc2cc(C)n3c(=O)n(C(C)C)nc3n2)cc1F,"[-0.360621, 0.036189, -0.122823, -0.204835, 0.240138, -0.366242, 0.481987, -0.380702, 0.37527, -0.418992, -0.236642, 0.567778, -0.634625, -0.069524, 0.219141, -0.392545, -0.386349, -0.528452, 0.454155, -0.618503, -0.321333, 0.247712, -0.155455, 0.123476, 0.123476, 0.123476, 0.124133, 0.131561, 0.370348, 0.161413, 0.153022, 0.153022, 0.153022, 0.057995, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.120952, 0.174619]"
CCOc1ccccc1-n1c(Cc2ccc(O)cc2)n[nH]c1=O,"[-0.378335, 0.117768, -0.255337, 0.194973, -0.228035, -0.058328, -0.121839, -0.14051, 0.069332, -0.219652, 0.318229, -0.25094, 0.073109, -0.11853, -0.240077, 0.331259, -0.587907, -0.240077, -0.11853, -0.397711, -0.257034, 0.618483, -0.710705, 0.121869, 0.121869, 0.121869, 0.073881, 0.073881, 0.139388, 0.11607, 0.114489, 0.132439, 0.120163, 0.120163, 0.102796, 0.135257, 0.47769, 0.135257, 0.102796, 0.390523]"
O=c1cc[nH]cc1NCc1csc2ccccc12,"[-0.722792, 0.375551, -0.330613, 0.079888, -0.199352, -0.05906, 0.042793, -0.38936, -0.001416, 0.02412, -0.217523, 0.013231, 0.008418, -0.138337, -0.100166, -0.106782, -0.135978, 0.01117, 0.142586, 0.127635, 0.386395, 0.132878, 0.27151, 0.082433, 0.071836, 0.175477, 0.124356, 0.110567, 0.108082, 0.112453]"
OCCC1=CC2[NH+](C/C1=C\C)CCc1c2[nH]c2c1cccc2,"[-0.648218, 0.135625, -0.207779, 0.067122, -0.226312, 0.08155, -0.030381, -0.070913, -0.018252, -0.053575, -0.331343, -0.031852, -0.153007, -0.100619, 0.084291, -0.321528, 0.169718, -0.040576, -0.138983, -0.145213, -0.118208, -0.204014, 0.441826, 0.051996, 0.043754, 0.097374, 0.091075, 0.143424, 0.133218, 0.335347, 0.118501, 0.136273, 0.098225, 0.122256, 0.122639, 0.121184, 0.120806, 0.113279, 0.094078, 0.108767, 0.36271, 0.108057, 0.104118, 0.104023, 0.129536]"
Cc1ccc(Cc2c(C)nc(C)n3c(C[NH3+])nnc23)cc1,"[-0.375836, 0.153739, -0.161963, -0.151991, 0.095424, -0.179496, -0.070919, 0.279509, -0.405253, -0.501076, 0.454295, -0.46498, -0.123659, 0.259199, -0.047895, -0.424632, -0.334164, -0.369377, 0.260194, -0.151991, -0.161963, 0.117622, 0.117622, 0.117622, 0.110342, 0.101591, 0.107021, 0.107021, 0.13822, 0.13822, 0.13822, 0.166387, 0.166387, 0.166387, 0.15157, 0.15157, 0.405034, 0.405034, 0.405034, 0.101591, 0.110342]"
Cc1cccc(NS(=O)(=O)C2=CC(C(=O)N3CCCC3)=NC2)c1C,"[-0.368217, 0.10961, -0.19031, -0.097233, -0.201025, 0.180113, -0.536047, 1.207908, -0.619039, -0.619039, -0.102198, -0.125784, 0.172266, 0.46221, -0.666703, -0.11485, -0.018118, -0.132923, -0.132923, -0.018118, -0.373237, -0.05235, 0.009699, -0.364447, 0.118188, 0.118188, 0.118188, 0.108314, 0.109689, 0.116872, 0.35782, 0.187616, 0.080139, 0.080139, 0.085887, 0.085887, 0.085887, 0.085887, 0.080139, 0.080139, 0.159653, 0.159653, 0.124157, 0.124157, 0.124157]"
COc1ccc(NC(=O)CC2(C(=O)[O-])CC3C=CC2C3)cc1,"[-0.126167, -0.253488, 0.253152, -0.21823, -0.153931, 0.195305, -0.465307, 0.618643, -0.679574, -0.319835, 0.0274, 0.680803, -0.829085, -0.827868, -0.197483, 0.030481, -0.152742, -0.170744, -0.007011, -0.194145, -0.153931, -0.21823, 0.105515, 0.105515, 0.105515, 0.130985, 0.132764, 0.3687, 0.12029, 0.12029, 0.081772, 0.081772, 0.067955, 0.114946, 0.114029, 0.078773, 0.084709, 0.084709, 0.132764, 0.130985]"
S(=O)(=O)(c1ccccc1)c1c2c([nH]c1C(=O)OCC)cccc2,"[1.117802, -0.661248, -0.661248, -0.117679, -0.076887, -0.083909, -0.059915, -0.083909, -0.076887, -0.291326, 0.006717, 0.185461, -0.261208, 0.085412, 0.58754, -0.575939, -0.270842, 0.123846, -0.362506, -0.187886, -0.094156, -0.108368, -0.130062, 0.127572, 0.126024, 0.121498, 0.126024, 0.127572, 0.381652, 0.077942, 0.077942, 0.120295, 0.120295, 0.120295, 0.141584, 0.112561, 0.112744, 0.1032]"
CC1CCCN(C(=O)N2CCCC2C(=O)[O-])C1C,"[-0.362036, 0.03376, -0.153428, -0.149372, -0.026141, -0.22065, 0.583483, -0.700494, -0.271298, -0.01306, -0.1374, -0.151646, -0.001378, 0.689818, -0.845116, -0.811458, 0.148581, -0.390738, 0.106974, 0.106974, 0.106974, 0.055628, 0.075252, 0.075252, 0.080273, 0.080273, 0.075992, 0.075992, 0.071311, 0.071311, 0.081738, 0.081738, 0.082042, 0.082042, 0.073234, 0.045218, 0.116785, 0.116785, 0.116785]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)CC[C@H]3[C@@](O)(C)[C@H](O)O4,"[-0.202276, -0.175112, 0.126858, 0.305396, -0.401429, 0.484736, -0.458811, -0.264934, -0.1427, -0.087976, 0.055419, -0.362463, -0.166466, -0.135392, -0.12717, 0.27459, -0.636746, -0.420373, 0.331651, -0.639508, -0.400168, 0.072077, 0.149903, 0.149903, 0.149903, 0.114325, 0.114325, 0.086647, 0.086647, 0.084889, 0.049235, 0.106626, 0.106626, 0.106626, 0.078319, 0.078319, 0.083528, 0.083528, 0.099597, 0.419378, 0.130423, 0.130423, 0.130423, 0.059868, 0.371341]"
O1c2c(ccc(O)c2)-c2nc3c(c(C#C)c2C1)cc(O)cc3,"[-0.260025, 0.270541, -0.144345, -0.062279, -0.267311, 0.370821, -0.554805, -0.380814, 0.20676, -0.445315, 0.180372, 0.016666, 0.062645, -0.018408, -0.324291, -0.044295, 0.045561, -0.28409, 0.341945, -0.559947, -0.212303, -0.139549, 0.102274, 0.135558, 0.471911, 0.167429, 0.279449, 0.091958, 0.083871, 0.128611, 0.467637, 0.150688, 0.123079]"
CC(C)(C)OC(=O)N1CCCCC12CC(O)OC2=O,"[-0.433373, 0.456432, -0.433373, -0.433373, -0.3414, 0.67662, -0.586245, -0.262371, -0.015317, -0.148655, -0.115551, -0.186577, 0.117886, -0.337044, 0.448679, -0.646411, -0.35947, 0.582541, -0.592126, 0.128434, 0.128434, 0.128434, 0.128434, 0.128434, 0.128434, 0.128434, 0.128434, 0.128434, 0.085644, 0.085644, 0.088, 0.088, 0.083308, 0.083308, 0.102711, 0.102711, 0.139946, 0.139946, 0.073638, 0.380364]"
CCOC(=O)c1nc2ncccn2c1I,"[-0.363688, 0.128772, -0.279486, 0.6085, -0.609287, 0.020938, -0.53984, 0.450109, -0.44671, 0.17631, -0.191811, 0.077892, -0.024349, 0.014385, 0.034661, 0.123027, 0.11559, 0.116337, 0.07815, 0.076969, 0.119547, 0.162204, 0.15178]"
O=C(CSc1ccccc1F)N1CCCS1(=O)=O,"[-0.632483, 0.625179, -0.314208, -0.060756, -0.063754, -0.114741, -0.113929, -0.067384, -0.226252, 0.249488, -0.144679, -0.326073, -0.0234, -0.113897, -0.333963, 1.255867, -0.640644, -0.640644, 0.169635, 0.169635, 0.124306, 0.117617, 0.112235, 0.151419, 0.10626, 0.10626, 0.11234, 0.11234, 0.202111, 0.202111]"
O=C1N(c2c3c(cnc2)cccc3)C(=O)c2c1cccc2,"[-0.528651, 0.532695, -0.27511, 0.106579, 0.022478, 0.027378, 0.085113, -0.396965, 0.009628, -0.123541, -0.087086, -0.06494, -0.129655, 0.532695, -0.528651, -0.07466, -0.07466, -0.064299, -0.068169, -0.068169, -0.064299, 0.108589, 0.12164, 0.125642, 0.1153, 0.121322, 0.117914, 0.133633, 0.127306, 0.127306, 0.133633]"
O=C([O-])C(c1ccccc1)n1ncc2ccccc12,"[-0.752339, 0.682429, -0.829715, -0.073857, 0.065015, -0.1368, -0.094133, -0.104795, -0.094133, -0.1368, 0.1036, -0.387084, -0.048661, -0.020166, -0.123582, -0.127722, -0.090179, -0.172829, 0.103592, 0.10286, 0.109698, 0.107855, 0.107775, 0.107855, 0.109698, 0.138793, 0.116984, 0.106462, 0.110282, 0.119901]"
S(=O)(=O)([C@H]1[C@@H]([NH3+])C(C)(C)c2c(ccc(O)c2)C1)C,"[1.193426, -0.670743, -0.661323, -0.207691, 0.138832, -0.478112, 0.142232, -0.404179, -0.401138, 0.025771, 0.032559, -0.11925, -0.258835, 0.334147, -0.573695, -0.278427, -0.183578, -0.569365, 0.179516, 0.118223, 0.39087, 0.406986, 0.378015, 0.118875, 0.130105, 0.129273, 0.129199, 0.127218, 0.121416, 0.113755, 0.14108, 0.463176, 0.130442, 0.099796, 0.107245, 0.226077, 0.220026, 0.208076]"
COC(n1nc2ccccc2n1)n1nnc2ccccc12,"[-0.124466, -0.271734, 0.289971, 0.222204, -0.33412, 0.131411, -0.151805, -0.087173, -0.082778, -0.15134, 0.139329, -0.376253, -0.021504, -0.095473, -0.302627, 0.116087, -0.131214, -0.102642, -0.070706, -0.170531, 0.091887, 0.080831, 0.122512, 0.105483, 0.142974, 0.13354, 0.119332, 0.115956, 0.132764, 0.137014, 0.120202, 0.120704, 0.152166]"
Fc1ccc(CC([NH3+])C(C(=O)OCC)C(C)C)cc1,"[-0.171948, 0.289893, -0.229939, -0.122725, 0.073576, -0.2522, 0.181652, -0.463118, -0.230614, 0.623961, -0.589205, -0.284784, 0.120806, -0.362301, 0.11713, -0.369056, -0.373255, -0.117757, -0.229085, 0.146615, 0.124514, 0.111088, 0.112545, 0.087733, 0.384179, 0.405061, 0.387313, 0.132325, 0.069823, 0.070925, 0.121098, 0.117255, 0.118738, 0.067655, 0.1102, 0.105381, 0.109867, 0.116704, 0.106811, 0.111745, 0.123315, 0.148077]"
COc1cccc(OC)c1-c1csc2nnc(C(C)[NH3+])n12,"[-0.131837, -0.215596, 0.255125, -0.274736, -0.01412, -0.274736, 0.255125, -0.215596, -0.131837, -0.228607, 0.187765, -0.250624, 0.123085, 0.214265, -0.390459, -0.325826, 0.213083, 0.185689, -0.395033, -0.461615, -0.09442, 0.110112, 0.110112, 0.110112, 0.132872, 0.118579, 0.132872, 0.110112, 0.110112, 0.110112, 0.218478, 0.085608, 0.13709, 0.13709, 0.13709, 0.403517, 0.403517, 0.403517]"
CCn1cc(C)c(-c2ccc(OC)c(O)c2)c(C#N)c1=O,"[-0.352743, 0.014346, -0.036584, 0.006496, 0.036417, -0.362124, 0.089308, 0.051437, -0.144782, -0.215632, 0.142966, -0.234448, -0.12795, 0.236311, -0.551525, -0.275688, -0.191056, 0.353398, -0.535078, 0.481484, -0.667587, 0.119043, 0.119043, 0.119043, 0.09715, 0.09715, 0.154077, 0.124467, 0.124467, 0.124467, 0.119261, 0.133189, 0.108047, 0.108047, 0.108047, 0.468053, 0.159484]"
CC(C)=Cc1nc(C(F)(F)F)c(C(=O)[O-])s1,"[-0.393204, 0.289934, -0.393204, -0.305067, 0.240617, -0.367051, -0.004801, 0.764573, -0.251782, -0.251782, -0.251782, -0.147853, 0.70258, -0.819204, -0.763864, 0.062827, 0.126133, 0.126133, 0.126133, 0.126133, 0.126133, 0.126133, 0.132268]"
CC(C(=O)[O-])C1=NC2CCCN=C2N1C(C)(C)CO,"[-0.315951, -0.165806, 0.720579, -0.819316, -0.813346, 0.389072, -0.582255, 0.082249, -0.144435, -0.144704, 0.021396, -0.514674, 0.326441, -0.228787, 0.296061, -0.422473, -0.422473, 0.055189, -0.604757, 0.109435, 0.109435, 0.109435, 0.113657, 0.093278, 0.084124, 0.084124, 0.077423, 0.077423, 0.063222, 0.063222, 0.127387, 0.127387, 0.127387, 0.127387, 0.127387, 0.127387, 0.058321, 0.058321, 0.422246]"
[S@+](O)(C1=C(C([O-])=O)N2C(=O)[C@@H](C(O)(C)C)[C@H]2C1)/C=C\NC(=O)C,"[0.661274, -0.585013, -0.128311, 0.057335, 0.66901, -0.69614, -0.728992, -0.246891, 0.556801, -0.508712, -0.268381, 0.444776, -0.615269, -0.443425, -0.421351, 0.133955, -0.201157, -0.385132, 0.207003, -0.367927, 0.695075, -0.628023, -0.519875, 0.408066, 0.1506, 0.418143, 0.122286, 0.127477, 0.130224, 0.130758, 0.127467, 0.129616, 0.086602, 0.105628, 0.120365, 0.209122, 0.161597, 0.355962, 0.184673, 0.184433, 0.166351]"
CC(C)(C)OC(=O)N1CC2(C[NH2+]Cc3ccsc32)C1,"[-0.433631, 0.459844, -0.433631, -0.433631, -0.357528, 0.699709, -0.667184, -0.257084, -0.077394, 0.089714, -0.065614, -0.179919, -0.035736, 0.019588, -0.166852, -0.186891, 0.075902, -0.103207, -0.077394, 0.126996, 0.126996, 0.126996, 0.126996, 0.126996, 0.126996, 0.126996, 0.126996, 0.126996, 0.102116, 0.102116, 0.131225, 0.131225, 0.373875, 0.373875, 0.127255, 0.127255, 0.145474, 0.169324, 0.102116, 0.102116]"
Cc1oc(Br)cc1C(C(=O)[O-])C1CCCC1,"[-0.399973, 0.225358, -0.216135, 0.182813, -0.090866, -0.282698, -0.039166, -0.155175, 0.712451, -0.78066, -0.870927, 0.043593, -0.156845, -0.11421, -0.11421, -0.156845, 0.136079, 0.136079, 0.136079, 0.160455, 0.081701, 0.0509, 0.068411, 0.068411, 0.05964, 0.05964, 0.05964, 0.05964, 0.068411, 0.068411]"
S(c1nc2oc3c(c2c2nncn12)CC(C)(C)SC3)C,"[-0.000678, 0.295206, -0.445367, 0.356963, -0.195958, 0.183598, -0.019834, -0.184297, 0.315778, -0.382154, -0.310299, 0.103421, -0.091919, -0.204431, 0.244305, -0.392282, -0.392282, -0.214958, -0.207032, -0.348435, 0.175299, 0.106984, 0.106984, 0.123001, 0.123001, 0.123001, 0.123001, 0.123001, 0.123001, 0.146117, 0.146117, 0.157048, 0.157048, 0.157048]"
S(=O)(=O)(Nc1ccc(F)cc1)C1=C(C(=O)OCC)CCCC1,"[1.18456, -0.620839, -0.569598, -0.537912, 0.251513, -0.18892, -0.213374, 0.265829, -0.177343, -0.21362, -0.175154, -0.133173, -0.011458, 0.59975, -0.590203, -0.290266, 0.125442, -0.375603, -0.150857, -0.1209, -0.117534, -0.138494, 0.351192, 0.128006, 0.149143, 0.14648, 0.139185, 0.087896, 0.073668, 0.121724, 0.116418, 0.128102, 0.10925, 0.112479, 0.083572, 0.082602, 0.086078, 0.08205, 0.09542, 0.104888]"
O1C2(c3c(cccc3)CC1O)CC[NH+](CCc1ccccc1)CC2,"[-0.407744, 0.280784, -0.050087, 0.087937, -0.152287, -0.099243, -0.105637, -0.137132, -0.295866, 0.437516, -0.665661, -0.258251, -0.016601, -0.016331, -0.042038, -0.203279, 0.108388, -0.161866, -0.093545, -0.113799, -0.093859, -0.162119, -0.033737, -0.229715, 0.114052, 0.10427, 0.108574, 0.121423, 0.115331, 0.12092, 0.03319, 0.449311, 0.113065, 0.126425, 0.113735, 0.109081, 0.341318, 0.116361, 0.107567, 0.097709, 0.110117, 0.113516, 0.104009, 0.106832, 0.105204, 0.116544, 0.114426, 0.129622, 0.115587, 0.115982]"
CCC(CO)n1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C,"[-0.32644, -0.13382, 0.062871, 0.084333, -0.613348, 0.006683, -0.217338, 0.108878, -0.286574, 0.116994, 0.03534, -0.132362, -0.090423, -0.098289, -0.090423, -0.132362, 0.53989, -0.630099, -0.179481, -0.202442, 0.590363, -0.68399, -0.102577, -0.203775, 0.110025, 0.110025, 0.110025, 0.083831, 0.083831, 0.07659, 0.069098, 0.069098, 0.420751, 0.153969, 0.117207, 0.111419, 0.110438, 0.111419, 0.117207, 0.11926, 0.11926, 0.11926, 0.121893, 0.121893, 0.121893]"
[NH+]1(Cc2ccccc2)C(C)[NH+](Cc2ccccc2)CCC1,"[-0.063425, -0.110599, 0.060425, -0.14689, -0.090009, -0.0941, -0.090061, -0.143297, 0.234107, -0.442712, -0.0557, -0.094952, 0.062198, -0.147024, -0.092583, -0.093482, -0.09255, -0.149029, -0.044781, -0.166841, -0.045995, 0.32202, 0.153095, 0.143406, 0.124341, 0.112533, 0.109837, 0.109115, 0.126647, 0.151261, 0.168503, 0.166674, 0.16251, 0.321803, 0.151016, 0.139087, 0.123085, 0.110429, 0.107547, 0.110842, 0.131927, 0.114554, 0.14011, 0.116994, 0.129855, 0.138143, 0.121967]"
P(=O)(OCC)(OCC)[C@@H]1C(=O)O[C@@H]2[C@H]1CCCC2,"[1.195017, -0.705131, -0.420982, 0.154129, -0.359239, -0.430729, 0.148572, -0.357269, -0.417978, 0.606924, -0.476483, -0.289385, 0.175453, -0.017131, -0.152897, -0.115777, -0.114556, -0.185767, 0.071733, 0.057239, 0.124863, 0.111241, 0.100261, 0.049768, 0.0724, 0.114924, 0.101808, 0.119157, 0.140134, 0.041866, 0.069437, 0.077389, 0.072438, 0.062433, 0.066633, 0.06982, 0.061461, 0.087376, 0.09085]"
N#Cc1c(N)nc2sc3c(=O)cc(O)[nH]c3c2c1-c1cccs1,"[-0.512394, 0.332729, -0.176465, 0.467665, -0.62616, -0.483774, 0.217304, 0.043528, -0.211075, 0.473495, -0.710456, -0.480308, 0.516308, -0.521625, -0.339765, 0.211221, -0.147072, 0.121978, -0.045093, -0.151543, -0.11212, -0.182292, 0.095726, 0.397371, 0.385153, 0.191147, 0.485234, 0.293905, 0.151226, 0.141125, 0.175027]"
Cc1nc(SCC(=O)[O-])[nH]c(=O)c1CC(C)C,"[-0.403625, 0.325594, -0.508916, 0.374328, -0.078555, -0.288716, 0.757146, -0.824998, -0.818628, -0.380614, 0.558414, -0.676823, -0.172222, -0.176824, 0.131119, -0.364716, -0.364716, 0.138035, 0.138035, 0.138035, 0.136968, 0.136968, 0.386708, 0.08816, 0.08816, 0.03959, 0.103682, 0.103682, 0.103682, 0.103682, 0.103682, 0.103682]"
Cn1c(=C(C#N)C#N)sc(=Cc2cc(Cl)cc(Cl)c2)c1=O,"[-0.220903, -0.049466, 0.160601, -0.146552, 0.317125, -0.475247, 0.330319, -0.493304, 0.057032, -0.112955, -0.043986, 0.140097, -0.212276, 0.183261, -0.121627, -0.22768, 0.185585, -0.120958, -0.221571, 0.505784, -0.500995, 0.144153, 0.142446, 0.140449, 0.168091, 0.154743, 0.165729, 0.152103]"
S(=O)(=O)(N)c1sc2sc(N3CCOCC3)cc2c1,"[1.300015, -0.642511, -0.689691, -0.833784, -0.244681, 0.119524, -0.088428, 0.037086, 0.123431, -0.16095, -0.08293, 0.04863, -0.341462, 0.040559, -0.058972, -0.306136, 0.076882, -0.109663, 0.414068, 0.407135, 0.108141, 0.077992, 0.086841, 0.063564, 0.062665, 0.09105, 0.075057, 0.105281, 0.15655, 0.164738]"
O=c1cc(C2CCC2)ncn1Cc1cc2ccccc2nc1Cl,"[-0.676579, 0.533356, -0.373115, 0.31055, -0.033342, -0.153427, -0.131324, -0.153914, -0.503886, 0.240643, -0.117111, -0.058124, -0.020554, -0.100479, 0.029694, -0.12913, -0.098486, -0.064571, -0.172725, 0.22577, -0.460179, 0.267955, -0.099061, 0.164546, 0.073309, 0.083302, 0.083302, 0.074685, 0.074685, 0.083302, 0.083302, 0.136185, 0.126312, 0.126312, 0.148838, 0.122461, 0.11737, 0.114555, 0.125571]"
O=C([O-])c1ccc(CC(C(=O)[O-])c2ccccc2)o1,"[-0.823242, 0.660771, -0.822505, 0.032906, -0.175531, -0.263292, 0.259746, -0.211287, -0.138888, 0.710616, -0.800698, -0.849048, 0.088099, -0.155146, -0.092738, -0.118796, -0.092738, -0.155146, -0.209348, 0.153105, 0.156052, 0.109446, 0.109446, 0.088439, 0.109513, 0.106957, 0.106835, 0.106957, 0.109513]"
CC(c1ncno1)[NH+](C)CCOc1ccc(Cl)cc1,"[-0.397966, 0.055259, 0.358663, -0.461635, 0.188727, -0.262752, -0.071095, 0.020137, -0.260214, -0.08422, 0.028346, -0.255871, 0.256062, -0.210055, -0.140477, 0.123718, -0.163698, -0.140477, -0.210055, 0.148687, 0.148687, 0.148687, 0.16904, 0.187527, 0.326013, 0.157159, 0.157159, 0.157159, 0.139379, 0.139379, 0.095043, 0.095043, 0.140679, 0.138643, 0.138643, 0.140679]"
FC(F)(F)c1c([N+]([O-])=O)ccc(NC(=O)C(O)(CC)CC)c1,"[-0.249594, 0.768386, -0.249828, -0.249724, -0.123398, 0.031178, 0.588128, -0.4406, -0.408943, -0.07904, -0.167608, 0.305869, -0.397364, 0.49427, -0.561674, 0.22079, -0.591874, -0.150226, -0.30827, -0.176662, -0.308878, -0.184285, 0.152357, 0.145369, 0.353181, 0.4233, 0.084805, 0.094183, 0.103896, 0.099249, 0.099275, 0.096192, 0.092457, 0.105116, 0.1073, 0.102092, 0.180575]"
O=C(OCC)C1=C(c2ccccc2)C(C)[NH+](C)CC1C(=O)OCC,"[-0.596719, 0.599231, -0.275955, 0.12189, -0.359786, -0.138596, 0.024438, 0.057837, -0.138115, -0.082836, -0.099894, -0.082436, -0.140331, 0.116943, -0.391338, 0.01503, -0.251855, -0.05223, -0.156474, 0.613951, -0.582137, -0.287027, 0.121709, -0.364298, 0.074654, 0.072156, 0.118086, 0.112556, 0.122457, 0.123257, 0.108198, 0.107206, 0.106213, 0.117449, 0.131317, 0.133021, 0.138875, 0.133495, 0.341654, 0.160291, 0.149323, 0.146021, 0.133975, 0.138609, 0.146214, 0.076593, 0.076619, 0.118974, 0.123523, 0.118259]"
C[NH+](C)CC1CN(C(=O)c2cc(F)ccc2F)CC12CCOCC2,"[-0.243764, 0.079176, -0.246844, -0.075998, -0.062412, -0.063322, -0.126529, 0.51283, -0.664495, -0.137217, -0.221762, 0.288222, -0.16475, -0.189641, -0.181909, 0.252584, -0.15095, -0.101752, 0.115464, -0.233206, 0.072832, -0.356628, 0.071165, -0.234158, 0.135864, 0.149317, 0.145936, 0.335705, 0.154109, 0.14462, 0.138646, 0.112962, 0.128334, 0.102675, 0.092181, 0.087509, 0.17425, 0.157324, 0.158062, 0.092234, 0.083839, 0.102745, 0.102408, 0.052864, 0.075307, 0.075228, 0.060734, 0.099273, 0.100937]"
CCc1noc(CN(C)C(=O)C2CC3CCCCC3[NH2+]2)n1,"[-0.312843, -0.155263, 0.384128, -0.355298, -0.082894, 0.421834, -0.143867, -0.090559, -0.244319, 0.462369, -0.609176, 0.023779, -0.21074, -0.013115, -0.157432, -0.128627, -0.122357, -0.185874, 0.122561, -0.239686, -0.546001, 0.110765, 0.116523, 0.107941, 0.112159, 0.118533, 0.180182, 0.138829, 0.141458, 0.13526, 0.114165, 0.145393, 0.113568, 0.104997, 0.07964, 0.084047, 0.080703, 0.070941, 0.075167, 0.079494, 0.073563, 0.090334, 0.094895, 0.081097, 0.370831, 0.362893]"
SCCC(=O)N1c2c(cc(F)cc2)CCC1C([O-])=O,"[-0.312716, -0.062783, -0.279826, 0.556006, -0.653459, -0.172796, 0.101539, 0.069142, -0.283656, 0.291427, -0.171326, -0.230119, -0.15009, -0.156481, -0.156933, -0.016139, 0.680605, -0.807956, -0.815616, 0.180987, 0.102837, 0.111051, 0.122456, 0.134743, 0.150946, 0.150441, 0.141026, 0.09307, 0.101245, 0.092859, 0.090266, 0.099248]"
CC(C)(C)OC(=O)N1CC(Sc2ccccc2)CC1C(=O)[O-],"[-0.431902, 0.457774, -0.431902, -0.431902, -0.360914, 0.706828, -0.67887, -0.264225, -0.047083, 0.030833, -0.190572, 0.071508, -0.143808, -0.086446, -0.108842, -0.086446, -0.143808, -0.176929, 0.009211, 0.668351, -0.837443, -0.771037, 0.125646, 0.125646, 0.125646, 0.125646, 0.125646, 0.125646, 0.125646, 0.125646, 0.125646, 0.078197, 0.078197, 0.101319, 0.117416, 0.111996, 0.107154, 0.111996, 0.117416, 0.103471, 0.103471, 0.086175]"
C[NH+](C)CC12COCC1CN(C(=O)C1CC=CC1)C2,"[-0.249637, 0.087097, -0.247529, -0.128167, 0.070835, -0.012501, -0.344415, 0.045955, -0.05212, -0.047966, -0.151331, 0.50923, -0.678311, -0.078948, -0.129262, -0.128013, -0.133256, -0.138396, -0.090467, 0.148473, 0.148473, 0.148473, 0.305688, 0.148473, 0.148473, 0.148473, 0.137148, 0.137148, 0.095886, 0.095886, 0.068932, 0.068932, 0.099253, 0.082973, 0.082973, 0.089269, 0.084627, 0.084627, 0.111334, 0.111334, 0.084627, 0.084627, 0.090549, 0.090549]"
COC(=O)C(C)([NH2+]CC1CC1)c1c(F)cccc1F,"[-0.129947, -0.222212, 0.53717, -0.540581, 0.179783, -0.43078, -0.255813, -0.016878, -0.033526, -0.234719, -0.234719, -0.247414, 0.290262, -0.131975, -0.249308, -0.006531, -0.249308, 0.290262, -0.131975, 0.121923, 0.121923, 0.121923, 0.15913, 0.15913, 0.15913, 0.354888, 0.354888, 0.117421, 0.117421, 0.098482, 0.119363, 0.119363, 0.119363, 0.119363, 0.160879, 0.132735, 0.160879]"
CC(Oc1ccccc1)C(=O)NCCc1csc(-n2cccn2)n1,"[-0.389255, 0.113402, -0.298594, 0.270984, -0.236595, -0.070485, -0.147422, -0.070485, -0.236595, 0.535009, -0.673886, -0.396365, 0.048194, -0.216066, 0.249397, -0.294837, 0.07432, 0.232397, 0.13219, -0.037796, -0.221248, 0.037659, -0.374088, -0.473988, 0.12936, 0.12936, 0.12936, 0.093319, 0.133294, 0.107411, 0.105307, 0.107411, 0.133294, 0.352502, 0.077175, 0.077175, 0.108117, 0.108117, 0.198461, 0.151039, 0.163007, 0.140442]"
COC(=O)C1(C(F)(F)F)N=C2C=CC=CN2C(c2cccs2)=N1,"[-0.13179, -0.202925, 0.574509, -0.554741, 0.102278, 0.707573, -0.235993, -0.235993, -0.235993, -0.603877, 0.406198, -0.220838, -0.003084, -0.180348, 0.04384, -0.110991, 0.387276, -0.107937, -0.113764, -0.11218, -0.170515, 0.114326, -0.491705, 0.119439, 0.119439, 0.119439, 0.149504, 0.136996, 0.139107, 0.128022, 0.149043, 0.139873, 0.175811]"
O=C(OC1=C(/C=C/C)C(=O)c2c(cccc2)C1=O)C,"[-0.590904, 0.723617, -0.266422, 0.110519, -0.049963, -0.171064, 0.03971, -0.34114, 0.431997, -0.479418, -0.05812, -0.046086, -0.076637, -0.062779, -0.068042, -0.076238, 0.362281, -0.480382, -0.516998, 0.123044, 0.099311, 0.123137, 0.123137, 0.123137, 0.121861, 0.123801, 0.123801, 0.120432, 0.178136, 0.178136, 0.178136]"
Cc1nn(C)c2c1N(C(=O)c1ncoc1-c1cccs1)CCS2,"[-0.373623, 0.19032, -0.484703, 0.2106, -0.249206, -0.020838, -0.022474, -0.133508, 0.489986, -0.591102, -0.034615, -0.442864, 0.237346, -0.156969, 0.153207, -0.065356, -0.135347, -0.116785, -0.176816, 0.094951, -0.016679, -0.159511, -0.060017, 0.130925, 0.130925, 0.130925, 0.130186, 0.130186, 0.130186, 0.164445, 0.144272, 0.139543, 0.170304, 0.090259, 0.090259, 0.140794, 0.140794]"
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2[C@H]2C3=C[C@@]12CCCC3,"[-0.584158, 0.589764, -0.27561, 0.205913, -0.173117, -0.078369, -0.101809, -0.078369, -0.173117, 0.594097, -0.581468, -0.215851, -0.186745, 0.070233, -0.149482, -0.15565, 0.121713, -0.136412, 0.077824, -0.263746, 0.103364, -0.164276, -0.124445, -0.107241, -0.168771, 0.130329, 0.11489, 0.112487, 0.11489, 0.130329, 0.107793, 0.134782, 0.13514, 0.102109, 0.091555, 0.140058, 0.084455, 0.084455, 0.075744, 0.075744, 0.07062, 0.07062, 0.089862, 0.089862]"
O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,"[-0.604127, 0.451874, 0.055933, -0.16299, -0.196111, 0.065012, -0.120707, -0.204187, 0.116381, -0.152555, -0.134231, -0.009935, -0.203292, -0.153197, 0.731362, -0.23323, -0.23323, -0.23323, 0.731362, -0.23323, -0.23323, -0.23323, 0.170666, 0.160058, 0.143235, 0.098193, 0.140763, 0.136487, 0.120015, 0.109686, 0.109686]"
O=S(=O)(CC1=NCCCC1)c1ccccc1F,"[-0.656064, 1.170263, -0.656064, -0.418761, 0.343125, -0.460346, 0.023832, -0.160685, -0.104376, -0.21487, -0.247371, -0.051885, -0.110842, -0.018236, -0.227465, 0.317941, -0.146872, 0.188298, 0.188298, 0.074934, 0.074934, 0.083901, 0.083901, 0.074644, 0.074644, 0.10929, 0.10929, 0.139144, 0.125232, 0.124221, 0.167948]"
O=C1/C(=C/c2nc(C)oc2)CCC/C1=C\c1nc(C)oc1,"[-0.598337, 0.413684, -0.012524, -0.135635, 0.157575, -0.559541, 0.49005, -0.453116, -0.186909, -0.02753, -0.157813, -0.124312, -0.157813, -0.012524, -0.135635, 0.157575, -0.559541, 0.49005, -0.453116, -0.186909, -0.02753, 0.120788, 0.162058, 0.162058, 0.162058, 0.162872, 0.09219, 0.09219, 0.085714, 0.085714, 0.09219, 0.09219, 0.120788, 0.162058, 0.162058, 0.162058, 0.162872]"
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]"
FC(F)(F)C[NH+]1CCC([NH2+]C2CC3CCC2O3)C1,"[-0.249917, 0.781671, -0.249917, -0.249917, -0.30775, 0.093238, -0.058583, -0.209682, 0.151849, -0.252325, 0.086866, -0.272309, 0.200921, -0.195075, -0.188164, 0.13343, -0.392593, -0.121068, 0.20581, 0.20581, 0.327295, 0.130719, 0.130719, 0.120465, 0.120465, 0.114367, 0.362198, 0.362198, 0.108543, 0.121245, 0.121245, 0.074428, 0.09144, 0.09144, 0.096035, 0.096035, 0.098987, 0.159941, 0.159941]"
Cc1nc(C(=O)NC2CC(C)OC(C)C2)c(=O)[nH]c1C,"[-0.389997, 0.160681, -0.330356, -0.046552, 0.548697, -0.676293, -0.412455, 0.18694, -0.267572, 0.251371, -0.400249, -0.39389, 0.251371, -0.400249, -0.267572, 0.501204, -0.695537, -0.318592, 0.259923, -0.416234, 0.129034, 0.129034, 0.129034, 0.352601, 0.056977, 0.105633, 0.105633, 0.033462, 0.11884, 0.11884, 0.11884, 0.033462, 0.11884, 0.11884, 0.11884, 0.105633, 0.105633, 0.397158, 0.153009, 0.153009, 0.153009]"
S=C1N(CC[NH+]2CCCCC2)C(=O)[C@H]2N1Cc1c(cccc1)C2,"[-0.579093, 0.333066, -0.156399, -0.042112, -0.082903, -0.006064, -0.035304, -0.151571, -0.125697, -0.152965, -0.035345, 0.510583, -0.536566, 0.002649, -0.109071, -0.038489, 0.029842, 0.058827, -0.148447, -0.101586, -0.104468, -0.144996, -0.196767, 0.124689, 0.10038, 0.121097, 0.124783, 0.33631, 0.115641, 0.11753, 0.097055, 0.088984, 0.077207, 0.075169, 0.102955, 0.085731, 0.11701, 0.105175, 0.148245, 0.099228, 0.093389, 0.115042, 0.106758, 0.110697, 0.119585, 0.111748, 0.118468]"
OCc1c(OCC2CCCO2)nc2sccn12,"[-0.619224, 0.107388, -0.09013, 0.296175, -0.266758, 0.001046, 0.193539, -0.190809, -0.150393, 0.082839, -0.393288, -0.605312, 0.222661, 0.071149, -0.232167, -0.019635, -0.007477, 0.436393, 0.068286, 0.068286, 0.083479, 0.083479, 0.043667, 0.096493, 0.096493, 0.085462, 0.085462, 0.052886, 0.052886, 0.194909, 0.152212]"
CN1C(=O)N(C)C(NC(=O)NC(C)(C)C)C1NC(=O)NC(C)(C)C,"[-0.197637, -0.225697, 0.593136, -0.701791, -0.225697, -0.197637, 0.192634, -0.523115, 0.704991, -0.699233, -0.529061, 0.4157, -0.414019, -0.414019, -0.414019, 0.192634, -0.523115, 0.704991, -0.699233, -0.529061, 0.4157, -0.414019, -0.414019, -0.414019, 0.110811, 0.110811, 0.110811, 0.110811, 0.110811, 0.110811, 0.079994, 0.359452, 0.35259, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.079994, 0.359452, 0.35259, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815, 0.114815]"
Cc1cc2ncn(C(=O)N3CCC(C)CC3)c2cc1C,"[-0.363672, 0.097493, -0.231669, 0.154913, -0.532453, 0.171694, -0.1727, 0.60553, -0.649998, -0.157922, -0.022034, -0.18672, 0.080713, -0.362216, -0.195399, -0.032593, 0.098614, -0.24336, 0.106827, -0.364634, 0.117245, 0.117245, 0.117245, 0.129864, 0.14402, 0.088723, 0.088723, 0.091851, 0.091851, 0.049398, 0.104214, 0.104214, 0.104214, 0.091851, 0.091851, 0.088723, 0.088723, 0.132083, 0.119183, 0.119183, 0.119183]"
N#CC(=C([O-])Nc1ccc(C(F)(F)F)cc1)[N+](=O)[O-],"[-0.548346, 0.318474, -0.243808, 0.574722, -0.672073, -0.409941, 0.246669, -0.17805, -0.076623, -0.160645, 0.764694, -0.264008, -0.253668, -0.262662, -0.06488, -0.175423, 0.637583, -0.559637, -0.578005, 0.377788, 0.143078, 0.129381, 0.128247, 0.127132]"
N#Cc1cc(NCC(=O)NCc2cccs2)c(=O)n2ccccc12,"[-0.5512, 0.339882, -0.096038, -0.151952, 0.061049, -0.376364, -0.131882, 0.580426, -0.667312, -0.401342, 0.008715, 0.000434, -0.174858, -0.119694, -0.19532, 0.045799, 0.432566, -0.612924, -0.058341, 0.03525, -0.138431, -0.025889, -0.168873, 0.184477, 0.167501, 0.252113, 0.11738, 0.11738, 0.344586, 0.090409, 0.090409, 0.139582, 0.130621, 0.161794, 0.13366, 0.152641, 0.138365, 0.145384]"
CCC1(C(=O)NCC(CC(C)C)[NH+](C)C)CC[NH2+]C1,"[-0.325964, -0.136734, 0.018846, 0.520133, -0.486143, -0.604797, -0.170417, 0.088311, -0.218949, 0.118026, -0.364144, -0.364144, -0.003649, -0.257232, -0.257232, -0.201302, 0.003036, -0.205141, -0.07037, 0.114573, 0.114573, 0.114573, 0.088445, 0.088445, 0.277532, 0.171624, 0.171624, 0.071429, 0.13843, 0.13843, 0.037548, 0.109395, 0.109395, 0.109395, 0.109395, 0.109395, 0.109395, 0.336194, 0.155227, 0.155227, 0.155227, 0.155227, 0.155227, 0.155227, 0.120669, 0.120669, 0.111601, 0.111601, 0.3652, 0.3652, 0.135888, 0.135888]"
P1(O)(N2C(=O)NC(C)=C(C(=O)OCC)C2C)=NCCCN1,"[1.251902, -0.665872, -0.483368, 0.67849, -0.610165, -0.426963, 0.349211, -0.413743, -0.319021, 0.588281, -0.577324, -0.290142, 0.123302, -0.372374, 0.222547, -0.39557, -0.846726, 0.098673, -0.206494, 0.054009, -0.623374, 0.419705, 0.350783, 0.14251, 0.14251, 0.14251, 0.066662, 0.066662, 0.117103, 0.117103, 0.117103, 0.06166, 0.123474, 0.123474, 0.123474, 0.046378, 0.046378, 0.09254, 0.09254, 0.073088, 0.073088, 0.325976]"
CC(C(=O)N1CCOCC1)(C(F)(F)F)C(F)(F)F,"[-0.374459, -0.26614, 0.494494, -0.625376, -0.135161, -0.070262, 0.048014, -0.355575, 0.048014, -0.070262, 0.756301, -0.234747, -0.234747, -0.234747, 0.756301, -0.234747, -0.234747, -0.234747, 0.154827, 0.154827, 0.154827, 0.106083, 0.106083, 0.078444, 0.078444, 0.078444, 0.078444, 0.106083, 0.106083]"
Cc1ccccc1OCC1COC[NH+](C(C)(C)CO)CO1,"[-0.361684, 0.063483, -0.150856, -0.117562, -0.091932, -0.215985, 0.182627, -0.290581, 0.004815, 0.11056, -0.003071, -0.288943, 0.12507, -0.162227, 0.291357, -0.426867, -0.426867, 0.026434, -0.596366, 0.111359, -0.288623, 0.120155, 0.120155, 0.120155, 0.109412, 0.106047, 0.108504, 0.134218, 0.078317, 0.078317, 0.091045, 0.084529, 0.084529, 0.12611, 0.12611, 0.33892, 0.136553, 0.136553, 0.136553, 0.136553, 0.136553, 0.136553, 0.078431, 0.078431, 0.451537, 0.125808, 0.125808]"
CCN(CC(=O)NC)c1c(C(=O)[O-])c(C)nn1C,"[-0.3555, 0.027713, -0.201962, -0.180303, 0.571185, -0.710358, -0.347434, -0.156339, 0.174897, -0.31721, 0.744548, -0.794989, -0.828413, 0.252951, -0.3796, -0.512183, 0.169347, -0.24309, 0.113214, 0.113214, 0.113214, 0.068491, 0.068491, 0.112418, 0.112418, 0.309515, 0.105165, 0.105165, 0.105165, 0.129976, 0.129976, 0.129976, 0.123447, 0.123447, 0.123447]"
CCc1c(N2CCOCC2)nc2n(c1=O)CCCS2,"[-0.328759, -0.070129, -0.232755, 0.329312, -0.182047, -0.062723, 0.050384, -0.362793, 0.050384, -0.062723, -0.509556, 0.314631, -0.146584, 0.492277, -0.659281, -0.010944, -0.144591, -0.136107, -0.071436, 0.103242, 0.103242, 0.103242, 0.077068, 0.077068, 0.086266, 0.086266, 0.073105, 0.073105, 0.073105, 0.073105, 0.086266, 0.086266, 0.095858, 0.095858, 0.106439, 0.106439, 0.118749, 0.118749]"
O=C(OCC1CC(=O)N(C2CC2)C1)C1CCCCC1C(F)(F)F,"[-0.598919, 0.615234, -0.268203, 0.026448, -0.000506, -0.307688, 0.553331, -0.691527, -0.167956, 0.101754, -0.250499, -0.250499, -0.056027, -0.134274, -0.132541, -0.122686, -0.116738, -0.133516, -0.188934, 0.752082, -0.257231, -0.257231, -0.257231, 0.086478, 0.086478, 0.082398, 0.133285, 0.133285, 0.077131, 0.123089, 0.123089, 0.123089, 0.123089, 0.088004, 0.088004, 0.122091, 0.086223, 0.086223, 0.075315, 0.075315, 0.072529, 0.072529, 0.084264, 0.084264, 0.117183]"
CC1CN(c2ncncc2I)CC(C)(C)O1,"[-0.398427, 0.234209, -0.106011, -0.234571, 0.356039, -0.450338, 0.284364, -0.407009, 0.139657, -0.108529, -0.008546, -0.119116, 0.370746, -0.428779, -0.428779, -0.392401, 0.120967, 0.120967, 0.120967, 0.042888, 0.079812, 0.079812, 0.104368, 0.126882, 0.082129, 0.082129, 0.122761, 0.122761, 0.122761, 0.122761, 0.122761, 0.122761]"
Cc1nn2c(S(=O)(=O)N3CCCC3)c(C)nc2s1,"[-0.403325, 0.264265, -0.296999, 0.144559, -0.227544, 1.155957, -0.637654, -0.637654, -0.286703, -0.010717, -0.139508, -0.139508, -0.010717, 0.292438, -0.400223, -0.517082, 0.216611, 0.056419, 0.163196, 0.163196, 0.163196, 0.082155, 0.082155, 0.083855, 0.083855, 0.083855, 0.083855, 0.082155, 0.082155, 0.141253, 0.141253, 0.141253]"
COc1ccc2c(c1)nc(C(C)(C)[NH3+])n2C(C)(C)CO,"[-0.126545, -0.255888, 0.258594, -0.236048, -0.146273, 0.056203, 0.174799, -0.305597, -0.52892, 0.241316, 0.338234, -0.439663, -0.439663, -0.498468, -0.135602, 0.28697, -0.424534, -0.424534, 0.044307, -0.593052, 0.10498, 0.10498, 0.10498, 0.131, 0.129914, 0.148421, 0.144122, 0.144122, 0.144122, 0.144122, 0.144122, 0.144122, 0.398683, 0.398683, 0.398683, 0.131918, 0.131918, 0.131918, 0.131918, 0.131918, 0.131918, 0.073969, 0.073969, 0.429861]"
Clc1nc(N2CC[NH+](C)CC2)nc(NC(C)C)c1Cl,"[-0.103445, 0.300125, -0.547796, 0.5136, -0.163863, -0.039567, -0.061608, 0.034453, -0.248906, -0.061789, -0.044843, -0.569668, 0.395327, -0.43146, 0.251905, -0.387627, -0.394301, -0.136968, -0.062182, 0.101052, 0.088202, 0.143392, 0.125846, 0.348112, 0.142146, 0.143046, 0.147173, 0.130541, 0.130862, 0.111844, 0.090157, 0.322747, 0.04251, 0.115915, 0.118641, 0.107311, 0.113989, 0.116875, 0.118252]"
COc1ccc(C2=c3c(nc4nnc(SC)n4c3=O)SC2)cc1,"[-0.135224, -0.221595, 0.293148, -0.231018, -0.073077, -0.01071, 0.214836, -0.222826, 0.247524, -0.497317, 0.448359, -0.417538, -0.349792, 0.250425, 0.007834, -0.352915, -0.21001, 0.568221, -0.510473, 0.024738, -0.241403, -0.073077, -0.231018, 0.111367, 0.111367, 0.111367, 0.142528, 0.129864, 0.155027, 0.155027, 0.155027, 0.189472, 0.189472, 0.129864, 0.142528]"
s1nc(C)cc1C([NH+]1CC[NH+](C)CC1)c1cc(OC)c(OC)cc1,"[0.1641, -0.491209, 0.35726, -0.402673, -0.249577, -0.00687, 0.04121, -0.041706, -0.079474, -0.079093, 0.042285, -0.248085, -0.079987, -0.074001, 0.019575, -0.242701, 0.163399, -0.235834, -0.126963, 0.151567, -0.185595, -0.139524, -0.202371, -0.155156, 0.144719, 0.143412, 0.137328, 0.175576, 0.155616, 0.313053, 0.167136, 0.135025, 0.153962, 0.149292, 0.340787, 0.144455, 0.142766, 0.152349, 0.152626, 0.152215, 0.139292, 0.1557, 0.149395, 0.104475, 0.095328, 0.097425, 0.104198, 0.105493, 0.116838, 0.138988, 0.133974]"
C=C[C@@H]1[NH2+]CCc2cc(OCC[NH+]3CCCC3)ccc21,"[-0.294984, -0.105653, 0.116114, -0.231007, 0.004652, -0.19302, 0.08794, -0.273249, 0.266173, -0.257255, 0.036605, -0.09241, 0.036872, -0.042931, -0.139625, -0.139625, -0.042931, -0.243902, -0.098957, -0.048174, 0.143395, 0.143395, 0.111883, 0.105647, 0.374208, 0.374208, 0.110142, 0.110142, 0.111331, 0.111331, 0.137593, 0.087323, 0.087323, 0.122633, 0.122633, 0.33415, 0.113603, 0.113603, 0.090537, 0.090537, 0.090537, 0.090537, 0.113603, 0.113603, 0.137535, 0.113935]"
Clc1cc2c(cc1)N1C(=C3N=c4c(cccc4)=C3CC1)C=C2N,"[-0.135562, 0.145164, -0.17975, -0.066356, 0.16059, -0.164751, -0.117356, -0.043187, 0.197458, 0.054731, -0.683441, 0.167467, -0.072763, -0.147595, -0.160838, -0.123538, -0.210108, -0.063806, -0.155397, -0.037607, -0.328955, 0.340232, -0.579381, 0.160721, 0.14584, 0.144182, 0.107121, 0.105195, 0.104788, 0.116691, 0.088323, 0.108186, 0.121415, 0.085376, 0.151108, 0.374726, 0.391077]"
CC(=O)c1c(C)nc(C)nc1SCc1cnn(-c2ccccc2)n1,"[-0.490093, 0.576731, -0.540859, -0.241565, 0.373831, -0.418967, -0.534586, 0.509112, -0.443099, -0.436572, 0.227488, -0.058452, -0.190619, 0.183267, -0.07244, -0.328117, 0.267806, 0.121201, -0.160496, -0.0743, -0.101581, -0.0743, -0.160496, -0.358626, 0.164048, 0.164048, 0.164048, 0.145785, 0.145785, 0.145785, 0.146639, 0.146639, 0.146639, 0.140651, 0.140651, 0.172398, 0.125703, 0.118764, 0.113677, 0.118764, 0.125703]"
COc1ccc(S(=O)(=O)c2nonc2N)cc1,"[-0.139462, -0.21412, 0.304841, -0.202375, -0.04746, -0.166546, 1.084595, -0.591069, -0.623594, -0.112226, -0.162297, 0.086193, -0.384868, 0.389781, -0.640403, -0.036081, -0.228115, 0.113986, 0.113986, 0.113986, 0.151966, 0.13476, 0.383899, 0.383899, 0.13476, 0.151966]"
CC[NH2+]C(c1ccc(CC)s1)c1nc(C)cs1,"[-0.360338, 0.06374, -0.231872, 0.06552, -0.064846, -0.139359, -0.194211, 0.059416, -0.10445, -0.320996, 0.018665, 0.119054, -0.434288, 0.296879, -0.396488, -0.280373, 0.080169, 0.124726, 0.124726, 0.124726, 0.099946, 0.099946, 0.356002, 0.356002, 0.155269, 0.143282, 0.14063, 0.094299, 0.094299, 0.105022, 0.105022, 0.105022, 0.134196, 0.134196, 0.134196, 0.192268]"
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]"
CCC(C)(C#CC[NH+]1CC[NH+](C)CC1)OC1CCCCO1,"[-0.316636, -0.170691, 0.394407, -0.427716, -0.152078, -0.111749, -0.015892, -0.0046, -0.081854, -0.079649, 0.042355, -0.252369, -0.079649, -0.081854, -0.409635, 0.378705, -0.243864, -0.111496, -0.170216, 0.066075, -0.364113, 0.102368, 0.102368, 0.102368, 0.090862, 0.090862, 0.128887, 0.128887, 0.128887, 0.162588, 0.162588, 0.340417, 0.148644, 0.148644, 0.149165, 0.149165, 0.344928, 0.146653, 0.146653, 0.146653, 0.149165, 0.149165, 0.148644, 0.148644, 0.026627, 0.101717, 0.101717, 0.076561, 0.076561, 0.085496, 0.085496, 0.06057, 0.06057]"
O=C(OC)[C@H]1[C@H]2N(O[C@@H]1/C=C/c1cocc1)CCC2,"[-0.600461, 0.636225, -0.249517, -0.126622, -0.229785, 0.098855, -0.139855, -0.310052, 0.195909, -0.165622, -0.116737, 0.022188, -0.036625, -0.148601, 0.01412, -0.26046, -0.052732, -0.131685, -0.16822, 0.113407, 0.113407, 0.113407, 0.158389, 0.065248, 0.064001, 0.124228, 0.10495, 0.136876, 0.137445, 0.154469, 0.076942, 0.076942, 0.079357, 0.079357, 0.085626, 0.085626]"
CC[NH+]1CCC(O)(c2cc(Cl)ccc2Cl)CC1,"[-0.356936, 0.007738, -0.025117, -0.023872, -0.250048, 0.338517, -0.635502, -0.026917, -0.192346, 0.155605, -0.143907, -0.144906, -0.141068, 0.112871, -0.128801, -0.250048, -0.023872, 0.122965, 0.122965, 0.122965, 0.108009, 0.108009, 0.339272, 0.115189, 0.115189, 0.118821, 0.118821, 0.439203, 0.145764, 0.141329, 0.142086, 0.118821, 0.118821, 0.115189, 0.115189]"
Cc1cc(=O)oc2cc(OCC(=O)N3CCC4=NC=NC4C3)ccc12,"[-0.386409, 0.250716, -0.386866, 0.64264, -0.672489, -0.267326, 0.283891, -0.33944, 0.311624, -0.234792, -0.096677, 0.5191, -0.642713, -0.168433, -0.037012, -0.246614, 0.322798, -0.509295, 0.272792, -0.49981, 0.04822, -0.044459, -0.252741, -0.056957, -0.119332, 0.141397, 0.141397, 0.141397, 0.170253, 0.17344, 0.142953, 0.142953, 0.112102, 0.112102, 0.141085, 0.141085, 0.131712, 0.141802, 0.099895, 0.099895, 0.154214, 0.121899]"
O=C(N1CC[NH2+]CC1)C1(c2cccs2)CCC1,"[-0.646654, 0.484426, -0.168607, -0.060198, -0.037776, -0.192595, -0.037776, -0.060198, 0.01382, -0.018078, -0.17276, -0.118824, -0.196865, 0.047541, -0.1678, -0.119262, -0.1678, 0.105943, 0.105943, 0.121181, 0.121181, 0.37786, 0.37786, 0.121181, 0.121181, 0.105943, 0.105943, 0.137305, 0.130014, 0.160884, 0.091292, 0.091292, 0.080912, 0.080912, 0.091292, 0.091292]"
CCc1nnc(NC(=O)C(C)(O)c2cccc(C(F)(F)F)c2)s1,"[-0.31552, -0.137778, 0.208189, -0.315817, -0.345779, 0.335623, -0.388462, 0.523384, -0.584526, 0.239927, -0.414278, -0.587394, 0.022567, -0.117577, -0.0712, -0.093832, -0.128737, 0.764375, -0.257012, -0.257012, -0.257012, -0.116893, 0.007697, 0.110948, 0.110948, 0.110948, 0.113018, 0.113018, 0.361876, 0.139555, 0.139555, 0.139555, 0.444314, 0.12553, 0.120639, 0.129238, 0.12793]"
Cc1cc(C)c2c(c1)OCCCC2n1nc(C)cc1N,"[-0.371103, 0.183788, -0.2593, 0.136947, -0.365929, -0.137354, 0.214884, -0.295034, -0.331287, 0.079071, -0.16792, -0.178937, 0.106017, 0.017501, -0.450776, 0.256355, -0.379159, -0.469786, 0.333452, -0.704172, 0.118296, 0.118296, 0.118296, 0.120518, 0.115805, 0.115805, 0.115805, 0.139755, 0.068388, 0.068388, 0.091597, 0.091597, 0.087309, 0.087309, 0.061972, 0.125525, 0.125525, 0.125525, 0.168949, 0.359038, 0.359038]"
COc1ccc([C@@H](O)C(=Cn2ccnc2)c2ccccc2)cc1OC,"[-0.134002, -0.194939, 0.138964, -0.222389, -0.147505, 0.022188, 0.206247, -0.617505, -0.040799, -0.083012, 0.071638, -0.124512, -0.040053, -0.531438, 0.112747, 0.062581, -0.140244, -0.086508, -0.104059, -0.086508, -0.140244, -0.254994, 0.160643, -0.227177, -0.123757, 0.09966, 0.09966, 0.09966, 0.130694, 0.111723, 0.049867, 0.432379, 0.124557, 0.156978, 0.129377, 0.108779, 0.115982, 0.108103, 0.10823, 0.108103, 0.115982, 0.125923, 0.09966, 0.09966, 0.09966]"
NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCCO,"[-0.669651, 0.626311, -0.700725, -0.214148, -0.065083, 0.773936, -0.250693, -0.250693, -0.250693, -0.242083, 0.258574, 0.020348, -0.127806, -0.095751, -0.094557, -0.095751, -0.127806, -0.456844, 0.384761, -0.374597, 0.031974, -0.186202, 0.13966, -0.66366, 0.385754, 0.385754, 0.136898, 0.114108, 0.109462, 0.10826, 0.109462, 0.114108, 0.312761, 0.063391, 0.063391, 0.090762, 0.090762, 0.048084, 0.048084, 0.450142]"
O=c1[nH]c(N2CCOCC2)nc2nccc(C=Cc3ccccc3)c12,"[-0.626491, 0.598795, -0.450338, 0.510383, -0.135047, -0.072495, 0.051159, -0.356005, 0.051159, -0.072495, -0.641567, 0.421715, -0.519176, 0.165435, -0.22797, 0.187534, -0.150997, -0.122095, 0.092879, -0.14242, -0.098511, -0.098778, -0.098511, -0.14242, -0.248854, 0.382993, 0.103774, 0.103774, 0.076686, 0.076686, 0.076686, 0.076686, 0.103774, 0.103774, 0.100513, 0.135811, 0.11666, 0.117194, 0.113463, 0.108959, 0.105257, 0.108959, 0.113463]"
COC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)NC1c1ccccc1,"[-0.127281, -0.250112, 0.619386, -0.607119, -0.199235, 0.049337, 0.532972, -0.603176, -0.361057, 0.15269, -0.187411, -0.097317, -0.105386, -0.17328, 0.105298, -0.177093, 0.670612, -0.670685, -0.450747, 0.144983, 0.03125, -0.13551, -0.089349, -0.098627, -0.089349, -0.13551, 0.116261, 0.116261, 0.116261, 0.382956, 0.140942, 0.113425, 0.114848, 0.131654, 0.383761, 0.077183, 0.113923, 0.11101, 0.108297, 0.11101, 0.113923]"
Cc1nn(-c2ncccc2Cl)c(C(F)(F)Cl)c1C(=O)[O-],"[-0.382572, 0.270061, -0.38871, 0.10863, 0.211787, -0.388643, 0.109427, -0.112524, -0.080484, 0.046996, -0.072534, -0.065658, 0.608646, -0.19713, -0.19713, -0.19172, -0.2029, 0.725288, -0.809435, -0.807373, 0.135401, 0.135401, 0.135401, 0.110683, 0.142616, 0.156478]"
N#Cc1c(I)cncc1OC1CC1,"[-0.458431, 0.321856, -0.056955, 0.008953, -0.021048, 0.035524, -0.303415, -0.016496, 0.229301, -0.232147, 0.157458, -0.264105, -0.264105, 0.12212, 0.124844, 0.091005, 0.13141, 0.13141, 0.13141, 0.13141]"
Cc1ccc(Nc2nnc(CC(=O)n3nc(C)cc3C)s2)cc1,"[-0.371248, 0.140963, -0.150185, -0.192688, 0.230095, -0.344606, 0.323968, -0.355974, -0.317818, 0.212358, -0.34938, 0.591073, -0.575866, -0.008413, -0.464642, 0.318542, -0.396099, -0.357954, 0.252125, -0.418054, -0.01533, -0.198496, -0.148256, 0.115993, 0.115993, 0.115993, 0.114337, 0.11565, 0.367036, 0.186814, 0.186814, 0.139629, 0.139629, 0.139629, 0.175557, 0.150941, 0.150941, 0.150941, 0.11565, 0.114337]"
Cc1c[nH]c(C2C([NH3+])CCN2C(=O)OC(C)(C)C)n1,"[-0.379041, 0.210225, -0.147463, -0.260508, 0.275991, -0.004377, 0.18193, -0.455958, -0.207497, -0.000842, -0.255569, 0.688785, -0.628102, -0.350196, 0.455972, -0.432822, -0.432822, -0.432822, -0.570866, 0.122263, 0.122263, 0.122263, 0.14154, 0.324869, 0.116503, 0.085785, 0.39398, 0.39398, 0.39398, 0.113064, 0.113064, 0.081488, 0.081488, 0.126606, 0.126606, 0.126606, 0.126606, 0.126606, 0.126606, 0.126606, 0.126606, 0.126606]"
O=C([O-])Cc1csc(NC(=O)c2ccc[nH]c2=O)n1,"[-0.825229, 0.755206, -0.844919, -0.333915, 0.273561, -0.30101, 0.057506, 0.347106, -0.407609, 0.597327, -0.595873, -0.252745, 0.003581, -0.217896, 0.117264, -0.301386, 0.545558, -0.72077, -0.523428, 0.124389, 0.124389, 0.173708, 0.380511, 0.144545, 0.140886, 0.143568, 0.395675]"
S=c1n2c(n[nH]1)c1c(sc3c1CCCC3)nc2,"[-0.69196, 0.346632, -0.105526, 0.288025, -0.332266, -0.127078, -0.116208, 0.139719, 0.04183, 0.008132, 0.030223, -0.147829, -0.121665, -0.117842, -0.151222, -0.387178, 0.235328, 0.39755, 0.088249, 0.083909, 0.076573, 0.077684, 0.077569, 0.08063, 0.096874, 0.099746, 0.130102]"
Cc1csc2c(NC3CCC(n4cnnc4)CC3)ncnc12,"[-0.353204, 0.080446, -0.207805, 0.086311, -0.164503, 0.421018, -0.541236, 0.170783, -0.173306, -0.183072, 0.112121, -0.012258, 0.099732, -0.383151, -0.383151, 0.099732, -0.183072, -0.173306, -0.495491, 0.271054, -0.448381, 0.207694, 0.123445, 0.123445, 0.123445, 0.185706, 0.310313, 0.036801, 0.086544, 0.086544, 0.094446, 0.094446, 0.088508, 0.172052, 0.172052, 0.094446, 0.094446, 0.086544, 0.086544, 0.093324]"
[O-][N+](=O)c1c2oc(-c3ccc([N+]([O-])=O)cc3)cc(=O)c2cc(OC)c1,"[-0.397583, 0.608918, -0.419124, -0.008696, 0.208164, -0.160618, 0.286085, 0.035972, -0.094395, -0.101997, 0.054338, 0.600246, -0.418388, -0.420039, -0.101997, -0.094395, -0.359553, 0.479284, -0.603174, -0.095795, -0.177615, 0.2678, -0.214289, -0.137636, -0.181317, 0.143808, 0.149074, 0.149074, 0.143808, 0.190541, 0.145475, 0.114199, 0.114199, 0.114199, 0.181427]"
N#CC1(OC(=O)CCn2nnc3ccccc3c2=O)CCC1,"[-0.465953, 0.265899, 0.290841, -0.325647, 0.676028, -0.556461, -0.316442, -0.038315, 0.014374, -0.050699, -0.282706, 0.185114, -0.139773, -0.049978, -0.071645, -0.076, -0.105924, 0.478737, -0.591572, -0.2276, -0.11542, -0.209711, 0.15708, 0.15708, 0.110058, 0.110058, 0.138226, 0.128233, 0.127796, 0.124414, 0.12078, 0.12078, 0.088396, 0.088396, 0.12078, 0.12078]"
S(=O)(=O)(CCCOCn1c(C=NO)[n+](C)cc1)C,"[1.263735, -0.714774, -0.716681, -0.329549, -0.125501, 0.059045, -0.297244, 0.113505, -0.046015, 0.202092, -0.077438, -0.060248, -0.406841, 0.097932, -0.241966, -0.086026, -0.062514, -0.559673, 0.17065, 0.170753, 0.094051, 0.091775, 0.076095, 0.078866, 0.123761, 0.127863, 0.16492, 0.459991, 0.12738, 0.154895, 0.131954, 0.192374, 0.185646, 0.21112, 0.217047, 0.209019]"
Clc1c2c(ccc1)-n1c(c(C)nc1)Cn1ncnc1-2,"[-0.105558, 0.147317, -0.121785, 0.163798, -0.18065, -0.031747, -0.16213, -0.042458, -0.004439, 0.199562, -0.380231, -0.554625, 0.118615, -0.08907, 0.125979, -0.388129, 0.170961, -0.511906, 0.257615, 0.149658, 0.128847, 0.144599, 0.133873, 0.13022, 0.127501, 0.149661, 0.15094, 0.125087, 0.148493]"
Fc1c(-n2ncc(C#C)c2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.138935, 0.257019, -0.012059, 0.178588, -0.388832, -0.020634, 0.015004, -0.021905, -0.388141, -0.098548, -0.108253, -0.200667, 0.240816, -0.188207, 0.693912, -0.642548, -0.33936, 0.178997, -0.055296, -0.406381, 0.666152, -0.753326, -0.492697, -0.09033, -0.323569, 0.150708, 0.277996, 0.176034, 0.140175, 0.135481, 0.084079, 0.111837, 0.111837, 0.350099, 0.161709, 0.161709, 0.161709, 0.118744, 0.118744, 0.178341]"
CN(Cc1nccn1C)c1c(N)ccc(F)c1F,"[-0.219855, -0.121136, -0.113898, 0.267201, -0.537743, -0.077541, -0.14348, 0.045364, -0.232068, -0.053231, 0.231496, -0.685427, -0.215217, -0.201236, 0.135727, -0.149596, 0.104853, -0.119704, 0.09774, 0.09774, 0.09774, 0.096774, 0.096774, 0.125553, 0.145973, 0.12693, 0.12693, 0.12693, 0.333821, 0.333821, 0.1299, 0.148863]"
c1ccc(CC2COC(C3=NC(Cc4ccccc4)CO3)=N2)cc1,"[-0.115577, -0.095347, -0.16027, 0.105398, -0.225303, 0.160807, 0.013465, -0.269154, 0.363084, 0.363084, -0.53361, 0.160807, -0.225303, 0.105398, -0.16027, -0.095347, -0.115577, -0.095347, -0.16027, 0.013465, -0.269154, -0.53361, -0.16027, -0.095347, 0.10732, 0.10639, 0.111593, 0.102593, 0.102593, 0.074191, 0.09473, 0.09473, 0.074191, 0.102593, 0.102593, 0.111593, 0.10639, 0.10732, 0.10639, 0.111593, 0.09473, 0.09473, 0.111593, 0.10639]"
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"[-0.119936, -0.093647, -0.156328, 0.088916, -0.069877, -0.187846, -0.118449, 0.405801, -0.625779, 0.019002, 0.010282, -0.435902, 0.174142, -0.186406, -0.086796, -0.13735, -0.087976, -0.191058, -0.145625, -0.096476, 0.104811, 0.105187, 0.110792, 0.077185, 0.06729, 0.107687, 0.095533, 0.073844, 0.073379, 0.071892, 0.06104, 0.342041, 0.112706, 0.107143, 0.106237, 0.106108, 0.110389, 0.101503, 0.106542]"
CCOC(=O)Cc1c(C(F)(F)F)nc2ccncc2c1Cl,"[-0.363843, 0.127147, -0.291489, 0.647006, -0.610913, -0.353737, 0.036424, 0.046777, 0.728174, -0.236677, -0.236677, -0.236677, -0.374791, 0.263999, -0.195431, 0.107456, -0.380841, 0.109585, -0.06775, 0.113237, -0.031282, 0.11893, 0.11893, 0.11893, 0.072404, 0.072404, 0.169831, 0.169831, 0.151872, 0.107615, 0.099553]"
Cc1ccoc1C(=O)Cc1nc2ccccc2s1,"[-0.366634, 0.141179, -0.273117, 0.096719, -0.162221, -0.025694, 0.465701, -0.574496, -0.323215, 0.271415, -0.463273, 0.185793, -0.158217, -0.099644, -0.093542, -0.131515, -0.012759, -0.013606, 0.136462, 0.136462, 0.136462, 0.169093, 0.14434, 0.163885, 0.163885, 0.12901, 0.113809, 0.115253, 0.128467]"
N#Cc1cc(CC[NH3+])cc(I)n1,"[-0.450655, 0.289015, 0.223143, -0.20523, 0.193302, -0.218664, 0.059672, -0.445606, -0.19453, 0.229618, -0.079953, -0.390074, 0.179286, 0.121073, 0.121073, 0.098203, 0.098203, 0.400848, 0.400848, 0.400848, 0.169577]"
CC(=O)c1sc(SC(=O)OCc2ccccc2)nc1C,"[-0.473225, 0.576577, -0.579435, -0.216484, 0.129919, 0.151632, -0.070703, 0.562, -0.524523, -0.253751, 0.03148, 0.057565, -0.142468, -0.093382, -0.097124, -0.093382, -0.142468, -0.427053, 0.331945, -0.404236, 0.161514, 0.161514, 0.161514, 0.098924, 0.098924, 0.116252, 0.108538, 0.108478, 0.108538, 0.116252, 0.145556, 0.145556, 0.145556]"
CCC1(C(=O)OC)CC(C(=O)[O-])C(c2ccc(F)cc2)[NH+]1C,"[-0.322474, -0.145012, 0.094591, 0.552783, -0.547156, -0.205024, -0.135897, -0.207108, -0.157231, 0.71804, -0.794277, -0.830002, 0.075734, 0.013378, -0.099984, -0.227687, 0.30509, -0.167682, -0.227687, -0.099984, -0.031414, -0.240352, 0.112679, 0.112679, 0.112679, 0.106643, 0.106643, 0.12022, 0.12022, 0.12022, 0.121201, 0.121201, 0.10031, 0.104465, 0.127198, 0.153256, 0.153256, 0.127198, 0.337405, 0.140627, 0.140627, 0.140627]"
COCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1,"[-0.135397, -0.285477, 0.016379, 0.159679, -0.343638, 0.053479, 0.380891, -0.582556, -0.062457, 0.307923, -0.492111, -0.166985, -0.274267, 0.205649, -0.140131, 0.091113, -0.14415, -0.088596, -0.104911, -0.088596, -0.14415, 0.096767, 0.096767, 0.096767, 0.082568, 0.082568, 0.411863, 0.411863, 0.115651, 0.108805, 0.110235, 0.108805, 0.115651]"
C=CCn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,"[-0.332849, -0.062338, -0.02515, -0.222524, 0.407728, -0.350699, 0.040174, -0.202674, 0.104539, -0.160927, -0.096008, -0.116434, -0.096197, -0.163472, -0.534692, 0.564331, -0.699783, -0.1978, -0.197712, 0.616777, -0.657564, 0.1429, 0.1429, 0.107054, 0.120244, 0.120244, 0.309646, 0.082019, 0.082019, 0.099945, 0.099945, 0.112696, 0.1057, 0.106469, 0.1057, 0.112696, 0.17054, 0.120852, 0.120852, 0.120852]"
O=C(c1ccc2c(n1)NCCS2)N1CCc2ccccc2C1,"[-0.658253, 0.479649, 0.127428, -0.213267, -0.059809, -0.082777, 0.369831, -0.520287, -0.384408, 0.03896, -0.173553, -0.102338, -0.1378, -0.029122, -0.191186, 0.060383, -0.152283, -0.104768, -0.109292, -0.147492, 0.02408, -0.055892, 0.133652, 0.132671, 0.339243, 0.078378, 0.078378, 0.125769, 0.125769, 0.091259, 0.091259, 0.098243, 0.098243, 0.110346, 0.106705, 0.106384, 0.114095, 0.095902, 0.095902]"
CCN(CC)C(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1,"[-0.357071, 0.020321, -0.141809, 0.020321, -0.357071, 0.49146, -0.638806, -0.191875, 0.076946, -0.139799, -0.06694, -0.099987, -0.086233, -0.098637, 0.495084, -0.678852, -0.151254, -0.20595, 0.092986, -0.030258, -0.168713, -0.122222, -0.200004, 0.056857, 0.112206, 0.112206, 0.112206, 0.081596, 0.081596, 0.081596, 0.081596, 0.112206, 0.112206, 0.112206, 0.123489, 0.124285, 0.115675, 0.117056, 0.114379, 0.116031, 0.116031, 0.116031, 0.110271, 0.137877, 0.128693, 0.162068]"
O=C([O-])C1C=C(c2cccc(C(F)(F)F)c2)C[NH2+]1,"[-0.772152, 0.677449, -0.797144, 0.025907, -0.200168, 0.031942, 0.069061, -0.12559, -0.077747, -0.097237, -0.130321, 0.767789, -0.258045, -0.258045, -0.258045, -0.131093, -0.041097, -0.195003, 0.124647, 0.157135, 0.129072, 0.123296, 0.13095, 0.132286, 0.123007, 0.123007, 0.363071, 0.363071]"
CCOC(=O)C1(C)C2N=c3ccc(OC)cc3=C2CCN1C(C)=O,"[-0.363918, 0.118934, -0.248051, 0.540256, -0.584503, 0.121883, -0.407894, 0.037623, -0.5348, 0.261173, -0.153151, -0.135305, 0.241434, -0.299051, -0.124547, -0.227273, -0.035496, 0.080131, -0.19198, -0.017806, -0.216632, 0.621372, -0.48661, -0.686354, 0.121186, 0.121186, 0.121186, 0.076737, 0.076737, 0.133077, 0.133077, 0.133077, 0.125469, 0.130496, 0.142936, 0.102283, 0.102283, 0.102283, 0.148849, 0.12482, 0.12482, 0.093194, 0.093194, 0.161225, 0.161225, 0.161225]"
COc1ccc(CSc2nn(CCC#N)c(=O)[nH]c2=O)cc1,"[-0.128832, -0.249521, 0.263312, -0.22736, -0.113426, 0.072401, -0.183931, -0.058095, 0.003666, -0.18025, -0.007737, -0.045938, -0.21764, 0.404461, -0.55439, 0.623585, -0.640218, -0.441713, 0.559398, -0.587926, -0.113426, -0.22736, 0.106159, 0.106159, 0.106159, 0.130008, 0.116191, 0.122929, 0.122929, 0.123253, 0.123253, 0.166183, 0.166183, 0.415334, 0.116191, 0.130008]"
S1C(NC(COC)C)=NN=C(c2ccc(NC(=O)C)cc2)C1,"[-0.05198, 0.34373, -0.369081, 0.179308, 0.013239, -0.298795, -0.134291, -0.392488, -0.472908, -0.336138, 0.209723, 0.003493, -0.115861, -0.183247, 0.234251, -0.432413, 0.680433, -0.73222, -0.493296, -0.185607, -0.11652, -0.204254, 0.355362, 0.054508, 0.07144, 0.071784, 0.10492, 0.089517, 0.088932, 0.119434, 0.125877, 0.116436, 0.1211, 0.129773, 0.364544, 0.158215, 0.172977, 0.152937, 0.138304, 0.120347, 0.162119, 0.136394]"
O=c1nc(NCCc2ccccc2)[nH]c(=O)n1CCC,"[-0.690883, 0.695166, -0.737501, 0.611676, -0.368854, 0.02734, -0.190316, 0.101655, -0.161322, -0.094963, -0.114178, -0.094963, -0.161322, -0.476809, 0.695928, -0.652342, -0.266845, -0.007411, -0.099028, -0.322723, 0.365009, 0.085159, 0.085159, 0.100157, 0.100157, 0.112002, 0.10446, 0.106026, 0.10446, 0.112002, 0.386697, 0.090178, 0.090178, 0.07614, 0.07614, 0.104589, 0.104589, 0.104589]"
O=C1/C(=C/c2ccccc2)C2[NH+](C)CCC(c3cc(OC)ccc3)(C1)C2,"[-0.557139, 0.494225, -0.125477, -0.060502, 0.084716, -0.146998, -0.084485, -0.102415, -0.089723, -0.143423, 0.107726, 0.037418, -0.244667, -0.042642, -0.207458, 0.135461, 0.078405, -0.277663, 0.27338, -0.254841, -0.126775, -0.252257, -0.058764, -0.196557, -0.32858, -0.255697, 0.136482, 0.122733, 0.108858, 0.107566, 0.112686, 0.120207, 0.096589, 0.343004, 0.129275, 0.147352, 0.13642, 0.122686, 0.120462, 0.116489, 0.098797, 0.134008, 0.111829, 0.101575, 0.101964, 0.129104, 0.110157, 0.112414, 0.12827, 0.150126, 0.121857, 0.123822]"
Cn1c(-c2nc(C3CCOC3)no2)cc2ccccc12,"[-0.229263, 0.017885, 0.007249, 0.374689, -0.547081, 0.349149, -0.059391, -0.17297, 0.078116, -0.361269, 0.048695, -0.339658, -0.072802, -0.23494, 0.013358, -0.129183, -0.130396, -0.085359, -0.194187, 0.119125, 0.123688, 0.123688, 0.123688, 0.104577, 0.096519, 0.096519, 0.061136, 0.061136, 0.071228, 0.071228, 0.152907, 0.119944, 0.107244, 0.110383, 0.124347]"
S(c1c2c(nccc2)n2c3c([n+](C)c2c1C#N)cccc3)C,"[0.01738, 0.068768, -0.05616, 0.320516, -0.352949, 0.148893, -0.13492, -0.034261, -0.080649, 0.112822, 0.095853, 0.023769, -0.240455, 0.258426, -0.082366, 0.298578, -0.436798, -0.165543, -0.068449, -0.080188, -0.145871, -0.361747, 0.125065, 0.152773, 0.141989, 0.147143, 0.147176, 0.164574, 0.156604, 0.127812, 0.127836, 0.12964, 0.150869, 0.149038, 0.174832]"
COc1ccc(-c2noc3c(Cl)ncnc23)cc1,"[-0.131618, -0.23373, 0.280662, -0.23484, -0.077106, 0.00773, 0.123925, -0.24077, -0.04637, 0.062311, 0.263186, -0.053332, -0.410592, 0.272465, -0.369468, 0.14335, -0.088934, -0.215071, 0.109305, 0.109305, 0.109305, 0.140333, 0.110764, 0.118094, 0.110764, 0.140333]"
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]"
Cc1c(C(CCCC[NH3+])C(C)C)c2ccccc2n1C,"[-0.38756, 0.147037, -0.138231, -0.002692, -0.159391, -0.125281, -0.164635, 0.051735, -0.460503, 0.097732, -0.361611, -0.363193, -0.05058, -0.142079, -0.154878, -0.127559, -0.20328, 0.094375, -0.035512, -0.215982, 0.128103, 0.128103, 0.128103, 0.05732, 0.072987, 0.072987, 0.071994, 0.071994, 0.085751, 0.085751, 0.087804, 0.087804, 0.400802, 0.400802, 0.400802, 0.039986, 0.100898, 0.100898, 0.100898, 0.100898, 0.100898, 0.100898, 0.102444, 0.103207, 0.10218, 0.11871, 0.116356, 0.116356, 0.116356]"
O(c1c(C)cccc1)C1c2c(cccc2)CC1(O)C[NH3+],"[-0.275325, 0.194034, 0.059949, -0.355641, -0.148207, -0.126715, -0.090692, -0.216944, 0.072673, -0.024056, 0.089951, -0.15653, -0.097181, -0.106544, -0.118761, -0.285282, 0.292862, -0.634482, -0.04127, -0.429648, 0.118465, 0.117905, 0.112421, 0.109255, 0.104857, 0.107933, 0.133068, 0.068643, 0.116434, 0.107123, 0.107441, 0.099563, 0.11932, 0.122575, 0.445161, 0.108906, 0.111577, 0.387087, 0.401468, 0.398608]"
CCC1(C)CC2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)O1,"[-0.321105, -0.167452, 0.351327, -0.429019, -0.28535, 0.017446, -0.162401, -0.140407, -0.016252, -0.210765, 0.688527, -0.675465, -0.358724, 0.45553, -0.431508, -0.431508, -0.431508, -0.054702, 0.601051, -0.606127, -0.33679, 0.104739, 0.104739, 0.104739, 0.092618, 0.092618, 0.130757, 0.130757, 0.130757, 0.119299, 0.119299, 0.097718, 0.097718, 0.082883, 0.082883, 0.075215, 0.075215, 0.125113, 0.125113, 0.125113, 0.125113, 0.125113, 0.125113, 0.125113, 0.125113, 0.125113, 0.088615, 0.088615]"
CNc1nc2c(Cl)cc(OC)c(OC)c2s1,"[-0.170791, -0.300401, 0.346693, -0.575729, 0.133535, 0.089759, -0.123354, -0.288725, 0.16185, -0.212752, -0.129035, 0.105559, -0.258661, -0.13047, -0.108057, -0.009248, 0.108364, 0.108364, 0.108364, 0.361726, 0.148575, 0.109013, 0.109013, 0.109013, 0.102466, 0.102466, 0.102466]"
s1nc(OC2C3CC[NH+](C2)CC3)c(OCCCCC)n1,"[0.295123, -0.492346, 0.325686, -0.236866, 0.153638, -0.036458, -0.175699, -0.0444, 0.044107, -0.123316, -0.041398, -0.176922, 0.329225, -0.210407, 0.070518, -0.16125, -0.123464, -0.074859, -0.328453, -0.521789, 0.08466, 0.095668, 0.096409, 0.096891, 0.113357, 0.111545, 0.347175, 0.141255, 0.137302, 0.114244, 0.109827, 0.101299, 0.097651, 0.079036, 0.074016, 0.086022, 0.08212, 0.071354, 0.07157, 0.064087, 0.061916, 0.096151, 0.09776, 0.098016]"
Cc1csc(C(C#N)C(=O)C(C)(C)Oc2ccc(Cl)cc2)n1,"[-0.393726, 0.294674, -0.293923, 0.089106, 0.178759, -0.190825, 0.362839, -0.481214, 0.414282, -0.433616, 0.291302, -0.439298, -0.439298, -0.356502, 0.257071, -0.181423, -0.141724, 0.139809, -0.154563, -0.141724, -0.181423, -0.441749, 0.134104, 0.134104, 0.134104, 0.198799, 0.197572, 0.146322, 0.146322, 0.146322, 0.146322, 0.146322, 0.146322, 0.146161, 0.137116, 0.137116, 0.146161]"
CCOC(=O)CNC(=O)N1CCn2cccc2C1Cc1ccccc1,"[-0.366148, 0.123794, -0.30139, 0.626915, -0.604167, -0.123566, -0.437156, 0.631237, -0.70841, -0.254695, -0.040239, -0.051629, 0.021657, -0.129332, -0.243289, -0.268676, 0.055717, 0.094427, -0.231427, 0.109762, -0.150644, -0.099542, -0.11963, -0.094866, -0.151298, 0.122378, 0.118017, 0.117444, 0.072761, 0.071453, 0.130975, 0.135379, 0.335671, 0.106922, 0.082607, 0.126695, 0.086349, 0.132914, 0.132301, 0.136465, 0.080848, 0.098784, 0.094432, 0.106556, 0.104868, 0.105368, 0.103866, 0.109544]"
[NH3+]Cc1nnc(SCc2ncno2)n1C1CC1,"[-0.426776, -0.055178, 0.252215, -0.358935, -0.365371, 0.20751, -0.001435, -0.264961, 0.449093, -0.484856, 0.18926, -0.269036, -0.083668, -0.077791, 0.092078, -0.245098, -0.245098, 0.4054, 0.4054, 0.4054, 0.156233, 0.156233, 0.173836, 0.173836, 0.183741, 0.116075, 0.127974, 0.127974, 0.127974, 0.127974]"
Cc1oc(C)c(C(=O)NCC(C)c2nc3ccccc3s2)c1C,"[-0.396372, 0.210973, -0.228461, 0.263768, -0.410038, -0.281546, 0.607761, -0.724548, -0.383605, -0.008728, -0.00798, -0.361474, 0.215977, -0.470362, 0.187134, -0.160717, -0.096562, -0.093601, -0.130492, -0.013704, -0.01238, -0.016931, -0.336966, 0.135689, 0.135689, 0.135689, 0.140736, 0.140736, 0.140736, 0.360865, 0.078928, 0.078928, 0.101289, 0.117187, 0.117187, 0.117187, 0.128486, 0.113077, 0.112585, 0.128586, 0.121758, 0.121758, 0.121758]"
O=C([O-])c1nnn(Cc2ccc(Cl)c(Cl)c2)n1,"[-0.784861, 0.680363, -0.777886, 0.157528, -0.310326, -0.132502, 0.289424, -0.123765, 0.094004, -0.122037, -0.132884, 0.090658, -0.109965, 0.096845, -0.107046, -0.193005, -0.334787, 0.150423, 0.146562, 0.126653, 0.145919, 0.150684]"
[O-][N+](=O)c1cc2c(cc1)OC1(C=C2n2c(=O)cccc2)CCCC1,"[-0.460171, 0.601465, -0.450709, 0.022652, -0.128203, -0.074209, 0.29204, -0.204938, -0.076672, -0.256718, 0.332593, -0.234953, 0.137962, -0.103763, 0.524266, -0.699218, -0.280988, 0.014809, -0.198018, 0.04304, -0.211537, -0.113952, -0.113952, -0.211537, 0.129071, 0.160537, 0.13798, 0.171351, 0.149767, 0.126487, 0.139877, 0.144216, 0.099837, 0.099837, 0.07302, 0.07302, 0.07302, 0.07302, 0.099837, 0.099837]"
Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F,"[-0.697162, 0.16834, -0.146321, -0.23493, 0.279728, -0.15233, -0.307767, 0.654234, -0.601108, -0.275508, 0.032278, 0.065834, -0.141598, -0.092063, -0.110853, -0.091549, -0.15439, 0.188563, -0.128842, 0.365513, 0.350194, 0.144157, 0.154905, 0.094267, 0.089092, 0.10755, 0.108737, 0.109531, 0.107879, 0.113619]"
O1c2c(OC)ccc3c2[C@@]24[C@@H]1[C@@H](O)[C@H]1[C@@H]([C@H]2[C@H]([N@@H+](C)CC4)C3)C1,"[-0.278481, 0.117325, 0.151571, -0.226661, -0.129497, -0.226393, -0.160422, 0.061665, -0.116791, 0.063911, 0.081633, 0.204226, -0.633014, -0.110866, -0.056892, -0.081961, 0.118752, 0.001872, -0.242651, -0.039583, -0.198075, -0.23199, -0.267102, 0.113127, 0.102357, 0.102846, 0.12907, 0.118807, 0.074267, 0.064535, 0.409189, 0.102015, 0.088866, 0.094041, 0.105321, 0.346099, 0.151825, 0.139366, 0.139478, 0.120135, 0.114149, 0.11616, 0.093029, 0.117369, 0.115454, 0.118961, 0.122957]"
CSc1nncn1NS(=O)(=O)c1ccc(C)cc1,"[-0.345247, 0.007689, 0.188736, -0.380586, -0.34626, 0.072238, 0.122521, -0.477742, 1.178829, -0.604621, -0.604621, -0.144129, -0.061782, -0.150228, 0.203414, -0.386438, -0.150228, -0.061782, 0.153761, 0.153761, 0.153761, 0.190849, 0.381656, 0.124898, 0.133047, 0.130186, 0.130186, 0.130186, 0.133047, 0.124898]"
CCOC(=O)C1C[NH+](Cc2ccccc2)CC1(F)F,"[-0.359512, 0.125479, -0.279533, 0.64466, -0.596227, -0.305454, -0.045103, 0.031765, -0.105133, 0.069139, -0.151263, -0.091953, -0.097371, -0.091953, -0.151263, -0.211963, 0.563672, -0.234994, -0.234994, 0.118821, 0.118821, 0.118821, 0.07115, 0.07115, 0.203445, 0.140841, 0.140841, 0.329493, 0.142571, 0.142571, 0.12726, 0.10863, 0.109037, 0.10863, 0.12726, 0.171331, 0.171331]"
C[NH2+]C1(C)CCN(C(C)=O)c2c1ccc1c2OCC1,"[-0.204574, -0.197274, 0.270854, -0.418847, -0.240285, -8.8e-05, -0.163292, 0.601267, -0.484488, -0.68719, 0.027819, -0.052119, -0.17121, -0.127649, 0.01154, 0.13494, -0.254963, 0.073431, -0.186931, 0.14085, 0.14085, 0.14085, 0.359235, 0.359235, 0.140081, 0.140081, 0.140081, 0.121793, 0.121793, 0.085803, 0.085803, 0.155937, 0.155937, 0.155937, 0.122854, 0.126481, 0.079848, 0.079848, 0.107881, 0.107881]"
CC[C@]12OC(=N)[C@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2,"[-0.31898, -0.182168, 0.424477, -0.311267, 0.473662, -0.721253, -0.045396, 0.296718, -0.415465, -0.093406, -0.345839, 0.018865, 0.273157, -0.38597, 0.273157, -0.38597, 0.090426, 0.186572, -0.16277, -0.022395, -0.142924, 0.111545, -0.403398, -0.32295, 0.107624, 0.107624, 0.107624, 0.112535, 0.112535, 0.397417, 0.156052, 0.132433, 0.132433, 0.132433, 0.126169, 0.134468, 0.126357, 0.130797, 0.09507]"
Cc1ccc(S(=O)(=O)Nc2nc(=O)[nH]c3ccccc23)cc1,"[-0.388534, 0.204986, -0.150576, -0.060444, -0.147085, 1.225112, -0.614146, -0.612186, -0.527311, 0.486045, -0.640007, 0.728219, -0.755317, -0.426639, 0.258639, -0.205858, -0.040023, -0.121305, -0.096381, -0.137426, -0.058774, -0.151803, 0.131373, 0.131373, 0.131373, 0.134122, 0.136334, 0.362835, 0.397412, 0.148881, 0.117877, 0.11946, 0.14932, 0.136334, 0.134122]"
Cn1nc(C(=O)NCC2CCCO2)c2c1-c1ccsc1CC2,"[-0.253694, 0.21941, -0.412615, -0.024847, 0.542859, -0.668018, -0.382843, -0.049231, 0.190121, -0.19014, -0.15243, 0.070749, -0.370252, -0.036917, 0.032568, -0.02679, -0.156472, -0.192803, 0.051328, 0.007378, -0.14651, -0.122298, 0.135445, 0.135445, 0.135445, 0.304807, 0.088245, 0.088245, 0.048512, 0.09119, 0.09119, 0.083113, 0.083113, 0.056258, 0.056258, 0.129628, 0.165119, 0.099189, 0.099189, 0.090526, 0.090526]"
C#CCN(CCC(=O)[O-])c1ccc2c(c1)OC(C)C(=O)N2C,"[-0.401263, -0.007508, -0.008535, -0.22601, -0.005465, -0.307239, 0.754282, -0.867435, -0.821253, 0.184221, -0.203853, -0.153871, 0.035717, 0.191516, -0.296539, -0.272858, 0.128333, -0.383819, 0.465675, -0.631216, -0.074022, -0.213973, 0.279362, 0.111585, 0.111585, 0.068004, 0.068004, 0.114999, 0.114999, 0.123415, 0.131242, 0.15076, 0.087859, 0.128697, 0.128697, 0.128697, 0.122403, 0.122403, 0.122403]"
Cc1oncc1C1[NH2+]CCc2ccc(O)c(C(=O)[O-])c21,"[-0.418444, 0.283401, -0.079462, -0.31709, 0.030597, -0.158774, 0.107804, -0.229129, -0.003783, -0.195287, 0.018362, -0.09872, -0.23025, 0.341303, -0.577216, -0.254272, 0.675749, -0.731102, -0.756473, 0.015869, 0.15166, 0.15166, 0.15166, 0.174518, 0.118557, 0.375804, 0.375804, 0.104366, 0.104366, 0.108579, 0.108579, 0.12041, 0.135914, 0.395041]"
O=C1N(CC)C2=N[C@H](CC)CN2c2[nH]c(Cc3ccccc3)nc21,"[-0.640663, 0.500785, -0.217303, 0.056111, -0.354817, 0.440551, -0.624254, 0.168932, -0.125299, -0.326377, -0.067177, -0.154051, 0.288137, -0.346413, 0.390742, -0.267314, 0.114649, -0.161082, -0.095112, -0.113566, -0.093467, -0.166792, -0.529833, -0.119236, 0.07595, 0.087116, 0.123964, 0.114586, 0.107788, 0.058822, 0.077357, 0.078429, 0.106208, 0.100645, 0.102602, 0.103572, 0.099747, 0.382266, 0.128641, 0.135549, 0.112723, 0.108514, 0.108084, 0.107751, 0.122536]"
CCOC(=O)c1cc(-c2ccc(F)cc2)n2c1NCC2,"[-0.365738, 0.128564, -0.289613, 0.617225, -0.681435, -0.286064, -0.271511, 0.075837, 0.026888, -0.104303, -0.231812, 0.292939, -0.171263, -0.231812, -0.104303, -0.074162, 0.292194, -0.43963, 0.019756, -0.038029, 0.116901, 0.116901, 0.116901, 0.062352, 0.062352, 0.139683, 0.119313, 0.149513, 0.149513, 0.119313, 0.335309, 0.081872, 0.081872, 0.092235, 0.092235]"
COC(=O)c1c(C2OCC3OC(C)(C)OC23)n[nH]c1C(N)=O,"[-0.13524, -0.220385, 0.612732, -0.556187, -0.235094, 0.132042, 0.077098, -0.337701, -0.00665, 0.13691, -0.40308, 0.557502, -0.472871, -0.472871, -0.387555, 0.107965, -0.286485, -0.074163, 0.039678, 0.600407, -0.650795, -0.707171, 0.115897, 0.115897, 0.115897, 0.079882, 0.079569, 0.079569, 0.077423, 0.1372, 0.1372, 0.1372, 0.1372, 0.1372, 0.1372, 0.081585, 0.369308, 0.371843, 0.371843]"
NS(=O)(=O)c1cncc(C(=O)[O-])c1OC1CC1,"[-0.808892, 1.297681, -0.65736, -0.67826, -0.254847, 0.127015, -0.39273, 0.135252, -0.179643, 0.712076, -0.782903, -0.806678, 0.289214, -0.279867, 0.169991, -0.269358, -0.262079, 0.410334, 0.410978, 0.103067, 0.112875, 0.088784, 0.123276, 0.134248, 0.134525, 0.123303]"
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]"
COc1cc(C)c(Cl)c(C)c1C(OCC[NH3+])C1CC1,"[-0.136602, -0.190471, 0.225279, -0.307373, 0.13378, -0.3672, -0.007799, -0.130869, 0.085175, -0.37279, -0.137975, 0.172478, -0.354991, 0.037756, 0.014561, -0.44403, -0.082503, -0.234037, -0.234037, 0.106349, 0.106349, 0.106349, 0.13316, 0.121829, 0.121829, 0.121829, 0.123872, 0.123872, 0.123872, 0.053499, 0.075065, 0.075065, 0.099072, 0.099072, 0.396835, 0.396835, 0.396835, 0.092939, 0.11428, 0.11428, 0.11428, 0.11428]"
CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O,"[-0.354099, -0.019382, 0.361557, -0.394291, 0.185794, -0.271578, 0.297256, -0.423443, -0.107443, -0.071879, -0.13108, -0.036843, -0.195413, 0.190647, -0.243627, -0.200955, 1.170914, -0.604854, -0.604854, 0.152257, 0.152257, 0.152257, 0.138608, 0.106115, 0.119224, 0.117658, 0.129994, 0.1284, 0.1284, 0.1284]"
COC(=O)C(c1c(F)cccc1Cl)[NH+]1CC[NH2+]CC1,"[-0.128136, -0.217313, 0.562149, -0.542558, -0.070668, -0.152129, 0.281563, -0.137674, -0.226841, -0.016471, -0.173815, 0.124504, -0.058543, -0.021317, -0.077389, -0.040747, -0.199905, -0.040747, -0.077389, 0.120804, 0.120804, 0.120804, 0.171099, 0.161945, 0.135346, 0.146535, 0.314238, 0.148213, 0.148213, 0.140222, 0.140222, 0.384055, 0.384055, 0.140222, 0.140222, 0.148213, 0.148213]"
CCOc1ccc(CC(=O)[C@H]2C(=[NH2+])CCCC2=O)cc1OCC,"[-0.372658, 0.114186, -0.279144, 0.144512, -0.19555, -0.166517, 0.118671, -0.307558, 0.531844, -0.475083, -0.354149, 0.480004, -0.459372, -0.26568, -0.086094, -0.279548, 0.542848, -0.49587, -0.268673, 0.16493, -0.268111, 0.123443, -0.373697, 0.115363, 0.115363, 0.115363, 0.064632, 0.064632, 0.132987, 0.115288, 0.137886, 0.137886, 0.194487, 0.4114, 0.4114, 0.151507, 0.151507, 0.101332, 0.101332, 0.143792, 0.143792, 0.141958, 0.064632, 0.064632, 0.115363, 0.115363, 0.115363]"
Cc1nn(C)c(C)c1S(=O)(=O)Nc1ncc(C(C)C)s1,"[-0.397927, 0.306602, -0.436786, 0.194113, -0.257203, 0.247269, -0.412771, -0.391789, 1.258283, -0.618419, -0.618419, -0.548122, 0.374795, -0.529715, -0.020894, -0.037776, 0.113383, -0.361039, -0.361039, -0.03628, 0.142766, 0.142766, 0.142766, 0.140622, 0.140622, 0.140622, 0.154637, 0.154637, 0.154637, 0.388027, 0.1202, 0.062247, 0.108198, 0.108198, 0.108198, 0.108198, 0.108198, 0.108198]"
CC(c1ccc(Br)s1)S(N)(=O)=O,"[-0.34787, -0.128284, 0.004048, -0.146776, -0.160453, 0.006955, -0.05533, 0.055335, 1.277393, -0.82107, -0.683408, -0.683408, 0.129532, 0.129532, 0.129532, 0.169671, 0.154869, 0.152953, 0.40839, 0.40839]"
CC(C)[NH+]=C(N)CCn1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.393139, 0.252265, -0.393139, -0.36577, 0.528653, -0.621004, -0.287849, -0.016843, 0.045969, 0.154151, -0.530777, 0.284138, -0.178018, 0.478836, -0.563056, -0.171915, -0.204201, 0.598095, -0.653118, -0.130836, -0.196924, 0.11893, 0.11893, 0.11893, 0.076607, 0.11893, 0.11893, 0.11893, 0.364887, 0.37843, 0.37843, 0.149655, 0.149655, 0.112134, 0.112134, 0.170552, 0.125086, 0.125086, 0.125086, 0.127719, 0.127719, 0.127719]"
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(F)cc1,"[-0.603836, 0.370681, -0.310231, 0.470577, -0.647735, -0.565373, 0.331, -0.21174, 0.317533, -0.618321, -0.282837, 0.579614, -0.602546, -0.190435, 0.164432, -0.143022, -0.221408, 0.29342, -0.169495, -0.219862, -0.139623, 0.382404, 0.37386, 0.374102, 0.377784, 0.158418, 0.156305, 0.136537, 0.154438, 0.154155, 0.131204]"
O=C1O[C@H]2[C@@]34[C@@]1(O[C@](C(C)(C)C)([C@@]31[C@@H](O)C(=O)OC1)C2)CCC4,"[-0.573834, 0.584407, -0.323588, 0.165061, -0.007577, 0.126745, -0.333496, 0.195257, 0.200266, -0.379645, -0.376207, -0.38692, -0.048688, 0.081059, -0.532871, 0.575875, -0.597642, -0.276395, 0.01956, -0.309626, -0.201078, -0.116577, -0.176562, 0.095616, 0.113855, 0.113855, 0.113855, 0.113855, 0.113855, 0.113855, 0.113855, 0.113855, 0.113855, 0.110556, 0.444231, 0.095993, 0.095993, 0.130939, 0.130939, 0.105883, 0.105883, 0.080949, 0.080949, 0.094922, 0.094922]"
Cc1noc(C)c1C1SC(Br)=NC1=O,"[-0.387857, 0.266146, -0.371957, -0.076793, 0.286534, -0.413808, -0.184658, -0.113954, 0.015103, 0.249215, 0.033963, -0.511508, 0.614261, -0.514476, 0.148821, 0.148821, 0.148821, 0.155993, 0.155993, 0.155993, 0.195348]"
Cc1nc(C(F)(F)F)c(CC(F)(F)F)c(=O)[nH]1,"[-0.465025, 0.535869, -0.496642, 0.060146, 0.748813, -0.240407, -0.242469, -0.245674, -0.079189, -0.373536, 0.800406, -0.259657, -0.257929, -0.261194, 0.554988, -0.637558, -0.393342, 0.165616, 0.165616, 0.165616, 0.173987, 0.173987, 0.407576]"
CCOC(=O)c1cc2nc(C)n(CC)c2cc1N(CC)C(C)=O,"[-0.369899, 0.124558, -0.277214, 0.61985, -0.603437, -0.152505, -0.156134, 0.165538, -0.60744, 0.404804, -0.435101, -0.090481, 0.02425, -0.353666, 0.103898, -0.23777, 0.150522, -0.209635, 0.034872, -0.352372, 0.61052, -0.483616, -0.691438, 0.115543, 0.119193, 0.126356, 0.070245, 0.080066, 0.144487, 0.153815, 0.154549, 0.156385, 0.094737, 0.097787, 0.113774, 0.120681, 0.114957, 0.155835, 0.074249, 0.07745, 0.107627, 0.120599, 0.111282, 0.153839, 0.154655, 0.163786]"
Cc1nn2c(CNC(=O)c3c(F)cccc3Cl)c(C)nc2s1,"[-0.400516, 0.243407, -0.280806, 0.079018, -0.035712, 0.009801, -0.39996, 0.573554, -0.638974, -0.23576, 0.302159, -0.146665, -0.235464, -0.030204, -0.188332, 0.15478, -0.092362, 0.203341, -0.374834, -0.569404, 0.198403, 0.021184, 0.159126, 0.159126, 0.159126, 0.107079, 0.107079, 0.326803, 0.158917, 0.129452, 0.148282, 0.129451, 0.129451, 0.129451]"
S(=O)(=O)(N)c1scc(C([NH3+])CCCCCC)c1,"[1.312787, -0.697112, -0.681355, -0.816685, -0.244851, 0.192788, -0.195316, 0.029926, 0.162536, -0.470352, -0.198724, -0.131615, -0.119659, -0.128303, -0.071898, -0.326338, -0.117326, 0.406189, 0.421814, 0.199538, 0.108476, 0.401984, 0.387487, 0.397126, 0.097333, 0.102062, 0.076045, 0.076183, 0.068162, 0.068163, 0.066415, 0.062087, 0.059984, 0.055958, 0.096685, 0.096123, 0.094384, 0.159296]"
Fc1cc(-c2nc3c(nc(C#CC4CCCC4)nc3N)n2C)ccc1,"[-0.166407, 0.308151, -0.25471, 0.036343, 0.271572, -0.49698, -0.039351, 0.275649, -0.573235, 0.487346, -0.283273, -0.036076, 0.070996, -0.146299, -0.116967, -0.116967, -0.146299, -0.607419, 0.457208, -0.625036, -0.03126, -0.218837, -0.151751, -0.052646, -0.221573, 0.154284, 0.087302, 0.078902, 0.078902, 0.067622, 0.067622, 0.067622, 0.067622, 0.078902, 0.078902, 0.385055, 0.385055, 0.127464, 0.127464, 0.127464, 0.126084, 0.122047, 0.149507]"
COc1cc(C)cc(C)c1-c1cnnc(N)c1C(N)=O,"[-0.128121, -0.218081, 0.226267, -0.314201, 0.202803, -0.376192, -0.267802, 0.153963, -0.367598, -0.161433, 0.115033, -0.035723, -0.231972, -0.384546, 0.435312, -0.644513, -0.220355, 0.643845, -0.657326, -0.683309, 0.108053, 0.108053, 0.108053, 0.13119, 0.12122, 0.12122, 0.12122, 0.116182, 0.120497, 0.120497, 0.120497, 0.121491, 0.378787, 0.378787, 0.369102, 0.369102]"
Cc1nc(Cc2ccc(F)cc2)sc1C(N)=O,"[-0.388523, 0.319793, -0.475154, 0.246021, -0.237032, 0.085492, -0.1169, -0.228178, 0.2942, -0.172997, -0.228178, -0.1169, 0.051377, -0.246716, 0.633583, -0.699273, -0.692852, 0.133511, 0.133511, 0.133511, 0.131355, 0.131355, 0.117432, 0.14907, 0.14907, 0.117432, 0.387993, 0.387993]"
CN(CC1(C)OCCO1)S(=O)(=O)c1ccccc1N,"[-0.217273, -0.244431, -0.154718, 0.490449, -0.463013, -0.377816, 0.041355, 0.041355, -0.377816, 1.156428, -0.6491, -0.6491, -0.280736, -0.059148, -0.154022, -0.03849, -0.224564, 0.345224, -0.651124, 0.11125, 0.11125, 0.11125, 0.103989, 0.103989, 0.139567, 0.139567, 0.139567, 0.075772, 0.075772, 0.075772, 0.075772, 0.113178, 0.11775, 0.116739, 0.138439, 0.358457, 0.358457]"
COc1ccc(-c2ccc(C(C)=O)nc2)cc1OC,"[-0.134577, -0.192572, 0.145511, -0.214743, -0.147992, 0.047934, 0.033532, -0.071175, -0.149434, 0.11184, 0.541815, -0.484389, -0.556663, -0.415637, 0.071169, -0.252466, 0.157367, -0.236244, -0.123924, 0.101412, 0.101412, 0.101412, 0.135082, 0.115314, 0.133832, 0.145245, 0.166168, 0.166168, 0.166168, 0.100764, 0.133436, 0.101412, 0.101412, 0.101412]"
COCc1onc(-c2ccc(Cl)cc2)c1C(C)=O,"[-0.13794, -0.282181, -0.029766, 0.249109, -0.04784, -0.307675, 0.190052, 0.023366, -0.101451, -0.155703, 0.159282, -0.142759, -0.153384, -0.105373, -0.261136, 0.58903, -0.477105, -0.570592, 0.113488, 0.092114, 0.096628, 0.127969, 0.100083, 0.135274, 0.145467, 0.14552, 0.137968, 0.149481, 0.160635, 0.15744]"
CC1(C)[NH2+]C(c2ccc(Br)cc2)CNC1=O,"[-0.417523, 0.24353, -0.417523, -0.280091, 0.082461, 0.027005, -0.114278, -0.136202, 0.11566, -0.137132, -0.136202, -0.114278, -0.049912, -0.384415, 0.513069, -0.66851, 0.144355, 0.144355, 0.144355, 0.144355, 0.144355, 0.144355, 0.361801, 0.361801, 0.127834, 0.13327, 0.135898, 0.135898, 0.13327, 0.115325, 0.115325, 0.38779]"
Cc1sc(Br)cc1C1(C)CCC[NH2+]1,"[-0.363257, 0.063607, 0.035293, 0.006038, -0.063769, -0.220025, -0.06362, 0.296453, -0.420627, -0.204401, -0.14103, 0.01552, -0.256127, 0.134009, 0.134009, 0.134009, 0.16984, 0.138715, 0.138715, 0.138715, 0.10569, 0.10569, 0.092391, 0.092391, 0.105971, 0.105971, 0.359915, 0.359915]"
Cc1ccnc2c1N=C(N)c1cccnc1N2C1CC1,"[-0.35927, 0.141529, -0.224839, 0.08537, -0.454757, 0.251097, 0.065481, -0.549897, 0.454168, -0.663492, -0.136571, -0.037207, -0.161817, 0.103297, -0.371987, 0.322779, -0.269542, 0.110986, -0.26501, -0.26501, 0.121062, 0.121062, 0.121062, 0.126313, 0.086039, 0.373468, 0.373468, 0.13236, 0.132793, 0.100493, 0.080044, 0.114132, 0.114132, 0.114132, 0.114132]"
CCn1cc(C2[NH2+]C(CO)(CO)C3C[NH+](C)CC23)cn1,"[-0.352418, -0.003028, 0.190826, -0.119839, -0.090863, 0.12175, -0.284078, 0.161051, 0.023239, -0.569708, 0.023239, -0.569708, -0.084457, -0.068823, 0.048096, -0.239329, -0.058534, -0.054755, -0.045406, -0.420994, 0.117184, 0.117184, 0.117184, 0.093479, 0.093479, 0.17559, 0.124133, 0.362096, 0.362096, 0.090288, 0.090288, 0.425895, 0.090288, 0.090288, 0.425895, 0.108731, 0.119363, 0.119363, 0.347652, 0.141225, 0.141225, 0.141225, 0.123007, 0.123007, 0.107148, 0.146429]"
COc1ccc(F)c(C(C)(C)N)c1Br,"[-0.124709, -0.243346, 0.198906, -0.195066, -0.212551, 0.231037, -0.148623, -0.104737, 0.387318, -0.414324, -0.414324, -0.725721, -0.005986, -0.14844, 0.107863, 0.107863, 0.107863, 0.142467, 0.152392, 0.115969, 0.115969, 0.115969, 0.115969, 0.115969, 0.115969, 0.303149, 0.303149]"
Fc1c(OC[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)C)cc(F)cc1,"[-0.147396, 0.159646, 0.176466, -0.223179, -0.000334, 0.196053, -0.429213, 0.579977, -0.651478, -0.233937, 0.382403, -0.536614, 0.282663, -0.401686, -0.397787, -0.405502, -0.390009, -0.354873, 0.306409, -0.165397, -0.248372, -0.184134, 0.083778, 0.089187, 0.063257, 0.351089, 0.183858, 0.111873, 0.114787, 0.124579, 0.123164, 0.118961, 0.114749, 0.125066, 0.112741, 0.125128, 0.122506, 0.124406, 0.122892, 0.169902, 0.150239, 0.154134]"
O=S(Cc1ncc2cnccn12)c1ccccc1,"[-0.699927, 0.58321, -0.357252, 0.296814, -0.480535, -0.05321, 0.071374, 0.078887, -0.395782, 0.017508, -0.044706, -0.008069, -0.046272, -0.112381, -0.083553, -0.086682, -0.083553, -0.112381, 0.183394, 0.183394, 0.14738, 0.129869, 0.120807, 0.147533, 0.126069, 0.117835, 0.116326, 0.117835, 0.126069]"
CC(c1nnc(SCCC(N)=O)n1-c1ccc(F)cc1)[NH+](C)C,"[-0.387459, 0.081887, 0.230943, -0.329549, -0.373461, 0.229953, -0.050385, -0.108683, -0.26592, 0.678523, -0.719487, -0.716919, -0.108655, 0.130084, -0.124547, -0.210049, 0.306097, -0.162157, -0.210049, -0.124547, 0.054823, -0.240014, -0.240014, 0.13916, 0.13916, 0.13916, 0.125591, 0.107485, 0.107485, 0.138192, 0.138192, 0.395934, 0.395934, 0.149576, 0.160245, 0.160245, 0.149576, 0.337041, 0.146101, 0.146101, 0.146101, 0.146101, 0.146101, 0.146101]"
Nc1ncncc1-c1noc(C2CCC[NH+]2C2CCCCC2)n1,"[-0.616215, 0.479043, -0.522573, 0.305627, -0.501529, 0.164151, -0.199323, 0.332946, -0.272235, -0.088654, 0.37614, 0.034884, -0.1613, -0.133948, -0.035902, -0.077803, 0.111685, -0.187774, -0.117422, -0.125289, -0.117422, -0.187774, -0.478922, 0.377323, 0.377323, 0.097491, 0.106563, 0.165791, 0.107087, 0.107087, 0.101018, 0.101018, 0.123844, 0.123844, 0.311879, 0.090894, 0.098269, 0.098269, 0.074493, 0.074493, 0.068698, 0.068698, 0.074493, 0.074493, 0.098269, 0.098269]"
CCNC(=O)Nc1nc(SC)sc1C(=O)OCC,"[-0.356902, 0.099825, -0.45349, 0.706766, -0.695975, -0.452489, 0.420673, -0.417592, 0.137304, 0.037789, -0.34423, 0.074179, -0.338669, 0.608335, -0.615608, -0.289025, 0.125257, -0.362088, 0.114459, 0.114459, 0.114459, 0.059074, 0.059074, 0.358788, 0.343075, 0.154167, 0.154167, 0.154167, 0.068237, 0.068237, 0.117861, 0.117861, 0.117861]"
Cn1ncc2ccc(F)c(C(O)c3ccncc3)c12,"[-0.25979, 0.175435, -0.393614, -0.041177, -0.039266, -0.075132, -0.248578, 0.271734, -0.147069, -0.160613, 0.203488, -0.613274, 0.086816, -0.189541, 0.107307, -0.449792, 0.114758, -0.181422, 0.06373, 0.132599, 0.132599, 0.132599, 0.14302, 0.128315, 0.149838, 0.072499, 0.438966, 0.129265, 0.093518, 0.093518, 0.129265]"
COc1coc(C(=O)Nc2nc3ccccc3[nH]2)cc1=O,"[-0.136481, -0.19274, 0.059986, -0.009797, -0.086024, 0.147297, 0.533649, -0.588682, -0.421089, 0.530763, -0.623532, 0.149354, -0.173896, -0.116608, -0.108875, -0.192062, 0.15351, -0.37661, -0.285153, 0.415079, -0.608513, 0.114825, 0.114825, 0.114825, 0.163824, 0.376646, 0.125242, 0.105732, 0.108533, 0.131909, 0.393448, 0.180616]"
Cc1nocc1-c1coc2cccc(Br)c12,"[-0.391529, 0.255634, -0.377232, -0.043322, 0.023686, -0.097613, -0.019849, 0.013991, -0.172247, 0.213384, -0.201683, -0.069459, -0.172829, 0.086623, -0.116768, -0.092972, 0.145077, 0.145077, 0.145077, 0.16869, 0.156057, 0.149469, 0.122104, 0.130636]"
s1cc2c(c1)C(N1CCN(C=O)CC1)=Nc1c(cccc1)N2C=O,"[0.170601, -0.279635, 0.127747, -0.093123, -0.196061, 0.345069, -0.158663, -0.048867, -0.058211, -0.109432, 0.375791, -0.669346, -0.035343, -0.045191, -0.506545, 0.167329, 0.081029, -0.159165, -0.107139, -0.089232, -0.176188, -0.130057, 0.404648, -0.610021, 0.199666, 0.182252, 0.079256, 0.105278, 0.088893, 0.117615, 0.092118, 0.10107, 0.087996, 0.099358, 0.073518, 0.126933, 0.111883, 0.112283, 0.123799, 0.098086]"
CS(=O)(=O)Nc1ccccc1CNC(=O)CC1CCCCC1,"[-0.567247, 1.335664, -0.686979, -0.686979, -0.587974, 0.183182, -0.175388, -0.095035, -0.092697, -0.134744, 0.010663, 0.003697, -0.394931, 0.5974, -0.712447, -0.318572, 0.061314, -0.156212, -0.118189, -0.123452, -0.118189, -0.156212, 0.215891, 0.215891, 0.215891, 0.380707, 0.126644, 0.112906, 0.112948, 0.106543, 0.082254, 0.082254, 0.344513, 0.116341, 0.116341, 0.045654, 0.069291, 0.069291, 0.063354, 0.063354, 0.063982, 0.063982, 0.063354, 0.063354, 0.069291, 0.069291]"
Cn1c(=O)c2c(nc3n2C(=O)CC(C)(C)C3)n(C)c1=O,"[-0.204627, -0.176062, 0.499296, -0.605958, -0.145205, 0.287849, -0.519309, 0.396567, -0.131288, 0.606449, -0.533855, -0.359358, 0.265072, -0.395284, -0.395284, -0.299547, -0.107148, -0.206317, 0.592817, -0.646124, 0.125667, 0.125667, 0.125667, 0.153209, 0.153209, 0.119412, 0.119412, 0.119412, 0.119412, 0.119412, 0.119412, 0.144046, 0.144046, 0.129776, 0.129776, 0.129776]"
Nc1cccc(Cn2c(=O)c(Cc3ccco3)nn3cnnc23)c1,"[-0.722417, 0.305123, -0.235352, -0.075425, -0.199625, 0.086563, -0.046558, -0.128393, 0.449725, -0.534429, 0.146025, -0.25985, 0.22102, -0.260672, -0.20601, 0.017301, -0.181357, -0.208906, 0.07667, 0.081924, -0.314452, -0.380826, 0.336954, -0.272045, 0.349273, 0.349156, 0.126221, 0.108171, 0.104901, 0.119119, 0.11415, 0.155627, 0.13421, 0.16394, 0.149399, 0.126725, 0.191559, 0.112563]"
Cn1cc(N2CCCC(Nc3nc(C4CC4)no3)C2)cn1,"[-0.258941, 0.248962, -0.21417, 0.075735, -0.204399, -0.028782, -0.140904, -0.191056, 0.150766, -0.418515, 0.569273, -0.671121, 0.379575, -0.083146, -0.210576, -0.210576, -0.424878, -0.136135, -0.083515, -0.120435, -0.444679, 0.130192, 0.130192, 0.130192, 0.163376, 0.073052, 0.073052, 0.084652, 0.084652, 0.092165, 0.092165, 0.06748, 0.380842, 0.117443, 0.121601, 0.121601, 0.121601, 0.121601, 0.08744, 0.08744, 0.136781]"
NC(=O)c1ccccc1-n1cc(Br)cn1,"[-0.661304, 0.6266, -0.711872, -0.113978, -0.102289, -0.090827, -0.068899, -0.159684, 0.120375, 0.155688, -0.110349, -0.005418, -0.083171, -0.036606, -0.359418, 0.392248, 0.392248, 0.128137, 0.118928, 0.122367, 0.129886, 0.160806, 0.156531]"
Cc1cc(=O)n2nc(C[NH2+]C(c3ccccc3)C(C)C)sc2n1,"[-0.41069, 0.40622, -0.401549, 0.542919, -0.640336, 0.011587, -0.240326, 0.169572, -0.085538, -0.200624, 0.05417, 0.04014, -0.142802, -0.093343, -0.097964, -0.093343, -0.142802, 0.065492, -0.365955, -0.365955, 0.098267, 0.279801, -0.489377, 0.144489, 0.144489, 0.144489, 0.183365, 0.176941, 0.176941, 0.339804, 0.339804, 0.114803, 0.124319, 0.11134, 0.109503, 0.11134, 0.124319, 0.074313, 0.113697, 0.113697, 0.113697, 0.113697, 0.113697, 0.113697]"
CN1c2ccccc2C(=O)NC1c1cc2ccccc2[nH]c1=O,"[-0.215984, -0.176873, 0.191325, -0.209279, -0.046071, -0.14311, -0.072592, -0.169066, 0.579886, -0.71606, -0.45054, 0.24839, -0.14883, -0.061489, -0.006926, -0.117635, -0.121979, -0.060756, -0.207187, 0.217569, -0.373241, 0.542937, -0.701538, 0.111477, 0.111477, 0.111477, 0.121163, 0.110328, 0.112055, 0.110513, 0.36724, 0.038357, 0.137757, 0.123889, 0.11414, 0.1167, 0.14402, 0.388455]"
COC(=O)CNC(=O)Cn1ccc2ccc(Cl)cc12,"[-0.129719, -0.258117, 0.631315, -0.574018, -0.153542, -0.386033, 0.587343, -0.69111, -0.184206, -0.017965, -0.057298, -0.284215, 0.014145, -0.10975, -0.199089, 0.155794, -0.163745, -0.261555, 0.122924, 0.11515, 0.11515, 0.11515, 0.143937, 0.143937, 0.334022, 0.156591, 0.156591, 0.140395, 0.142746, 0.119677, 0.125003, 0.150492]"
O=C1[N]c2oc(C#CCCCCC)cc2[CH]N1COCCO,"[-0.6742, 0.648225, -0.615952, 0.452289, -0.21585, 0.283367, -0.250806, 0.026031, -0.112836, -0.112361, -0.125998, -0.074098, -0.329404, -0.243337, -0.101496, 0.062886, -0.130468, 0.12029, -0.301393, -0.000987, 0.084015, -0.597557, 0.112407, 0.112407, 0.074642, 0.074642, 0.068155, 0.068155, 0.060707, 0.060707, 0.099241, 0.099241, 0.099241, 0.190866, 0.186727, 0.114, 0.114, 0.089733, 0.089733, 0.062712, 0.062712, 0.369618]"
[O-]C(=O)C1(C)C2C(C)(C3C4(C(=O)C2)CC(=O)C(C)(C4)CC3)CCC1,"[-0.817225, 0.679565, -0.835847, 0.038252, -0.363087, -0.040743, 0.129748, -0.385772, -0.069115, 0.016489, 0.515038, -0.576219, -0.297903, -0.325762, 0.514685, -0.557755, 0.072804, -0.37366, -0.218746, -0.162903, -0.160778, -0.181067, -0.107451, -0.157847, 0.109756, 0.112606, 0.10935, 0.0627, 0.112825, 0.11054, 0.117723, 0.060348, 0.128905, 0.110365, 0.138681, 0.143859, 0.108783, 0.122858, 0.115323, 0.10224, 0.109144, 0.094347, 0.09057, 0.090706, 0.078706, 0.069758, 0.077296, 0.067337, 0.071524, 0.076667, 0.072383]"
Fc1c(Cc2noc(C[NH+](CCc3cn[nH]c3)C)n2)cccc1,"[-0.162378, 0.242697, -0.008053, -0.230438, 0.376423, -0.316717, -0.078831, 0.406606, -0.171853, 0.053981, -0.041344, -0.183387, -0.004434, -0.064596, -0.408135, -0.077747, -0.082695, -0.248664, -0.487723, -0.124677, -0.119411, -0.064238, -0.231845, 0.141216, 0.141113, 0.190551, 0.177069, 0.332257, 0.130114, 0.109033, 0.118985, 0.108229, 0.137495, 0.360509, 0.145897, 0.133289, 0.1495, 0.160874, 0.117668, 0.113198, 0.111689, 0.148772]"
CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)CC)c1C,"[-0.360682, 0.116468, -0.2505, 0.610728, -0.604022, -0.256217, 0.197307, -0.36502, 0.565705, -0.592079, 0.038619, -0.177219, -0.193782, 0.055078, -0.1517, 0.050282, -0.211819, 0.510993, -0.541462, -0.21757, -0.306074, 0.182421, -0.376616, 0.118572, 0.118572, 0.118572, 0.071528, 0.071528, 0.361698, 0.17579, 0.159919, 0.143424, 0.119548, 0.119548, 0.10503, 0.10503, 0.10503, 0.127792, 0.127792, 0.127792]"
O(c1nc(N)nc2n([C@@H]3O[C@@H](O)[C@H](O)C3)cnc12)Cc1ccccc1,"[-0.272328, 0.425106, -0.667588, 0.643484, -0.681526, -0.628833, 0.322539, -0.153436, 0.316763, -0.399499, 0.366871, -0.672264, 0.195722, -0.608366, -0.282611, 0.154314, -0.448883, -0.078387, 0.036397, 0.05662, -0.14432, -0.095315, -0.099213, -0.095315, -0.14432, 0.387466, 0.387466, 0.068041, 0.039133, 0.458041, 0.059599, 0.442834, 0.131124, 0.131124, 0.116289, 0.085551, 0.085551, 0.117699, 0.109099, 0.108575, 0.109099, 0.117699]"
COc1cccc(C(C[NH+]2CC[NH2+]CC2)C(C)C)c1,"[-0.123146, -0.257831, 0.272141, -0.255654, -0.064, -0.188372, 0.114107, -0.08002, -0.09414, -0.003614, -0.082361, -0.036427, -0.186389, -0.036427, -0.082361, 0.096919, -0.363693, -0.363693, -0.279972, 0.104155, 0.104155, 0.104155, 0.127333, 0.108765, 0.115253, 0.084533, 0.120534, 0.120534, 0.320819, 0.14933, 0.14933, 0.134624, 0.134624, 0.372542, 0.372542, 0.134624, 0.134624, 0.14933, 0.14933, 0.056597, 0.105906, 0.105906, 0.105906, 0.105906, 0.105906, 0.105906, 0.131762]"
CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21,"[-0.370078, 0.123777, -0.294296, 0.622057, -0.607603, -0.146626, -0.116472, -0.141696, 0.012864, 0.026378, 0.199197, -0.495409, 0.276623, -0.467607, 0.348511, -0.148434, -0.070068, 0.0473, -0.339833, 0.0473, -0.070068, -0.153337, -0.017367, 0.119559, 0.119559, 0.119559, 0.074907, 0.074907, 0.106647, 0.094824, 0.094824, 0.100823, 0.100823, 0.092077, 0.089815, 0.089815, 0.069281, 0.069281, 0.069281, 0.069281, 0.089815, 0.089815]"
CC(C)N1C(=O)C2(CCN(S(C)(=O)=O)CC2)c2cccc(F)c21,"[-0.393525, 0.24011, -0.393525, -0.173632, 0.493213, -0.617749, 0.007221, -0.172895, -0.012499, -0.32801, 1.249325, -0.563059, -0.671058, -0.671058, -0.012499, -0.172895, -0.014013, -0.142233, -0.081348, -0.227711, 0.213158, -0.139608, 0.015749, 0.119071, 0.119071, 0.119071, 0.057686, 0.119071, 0.119071, 0.119071, 0.1046, 0.1046, 0.085944, 0.085944, 0.217332, 0.217332, 0.217332, 0.085944, 0.085944, 0.1046, 0.1046, 0.117098, 0.11681, 0.148348]"
O=C1Nc2csc(Br)c2NC12CCCC2,"[-0.656146, 0.52773, -0.382553, 0.157458, -0.297412, 0.047421, -0.143476, -0.048192, 0.106816, -0.425162, 0.163461, -0.189092, -0.115522, -0.115522, -0.189092, 0.395168, 0.190528, 0.31626, 0.092004, 0.092004, 0.072328, 0.072328, 0.072328, 0.072328, 0.092004, 0.092004]"
[O-][N+](=O)c1c(N2CCCCC2)c2c(cc1)=[N+]([O-])C1(N=2)CCCCC1,"[-0.556148, 0.592124, -0.531984, -0.075974, 0.149362, 0.041881, -0.054237, -0.135828, -0.126657, -0.144685, -0.041448, 0.15184, 0.051316, -0.169206, -0.095978, 0.249478, -0.525349, 0.279408, -0.388112, -0.195627, -0.109874, -0.124893, -0.117537, -0.196786, 0.106392, 0.104329, 0.082222, 0.097045, 0.073972, 0.07641, 0.098632, 0.083504, 0.100119, 0.100735, 0.138338, 0.136435, 0.109003, 0.103889, 0.081997, 0.074116, 0.069357, 0.070476, 0.064415, 0.083497, 0.111794, 0.108235]"
CC1(C)CC(=O)CC(C)(C)N1C(=O)CSc1ncccn1,"[-0.418558, 0.349737, -0.418558, -0.366895, 0.58426, -0.589537, -0.366895, 0.349737, -0.418558, -0.418558, -0.300362, 0.565617, -0.630894, -0.287149, -0.098181, 0.356844, -0.420749, 0.169345, -0.188245, 0.169345, -0.420749, 0.124577, 0.124577, 0.124577, 0.124577, 0.124577, 0.124577, 0.152337, 0.152337, 0.152337, 0.152337, 0.124577, 0.124577, 0.124577, 0.124577, 0.124577, 0.124577, 0.155014, 0.155014, 0.116413, 0.151872, 0.116413]"
COc1ccc2c(c1)nc(CC#N)n2C(C)(C)CO,"[-0.126898, -0.254877, 0.253686, -0.234064, -0.146659, 0.070079, 0.181276, -0.301538, -0.59239, 0.366361, -0.285325, 0.418826, -0.563939, -0.154508, 0.283043, -0.424158, -0.424158, 0.037757, -0.603052, 0.104969, 0.104969, 0.104969, 0.130269, 0.129198, 0.14813, 0.200945, 0.200945, 0.133301, 0.133301, 0.133301, 0.133301, 0.133301, 0.133301, 0.070968, 0.070968, 0.434399]"
CC1(C)c2sc(=O)[nH]c2SC(C(=O)[O-])C1C(=O)c1ccccc1,"[-0.390848, 0.225617, -0.390848, -0.135915, -0.050115, 0.51654, -0.634057, -0.356259, 0.109298, -0.061423, -0.135455, 0.68816, -0.81116, -0.731383, -0.158193, 0.46844, -0.53983, -0.037767, -0.104402, -0.092138, -0.082219, -0.092138, -0.104402, 0.121112, 0.121112, 0.121112, 0.121112, 0.121112, 0.121112, 0.395571, 0.112085, 0.10103, 0.115735, 0.112312, 0.109043, 0.112312, 0.115735]"
COC(=O)c1ccoc1C=C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.131038, -0.24895, 0.622849, -0.629213, -0.226474, -0.208059, 0.026236, -0.137157, 0.272113, -0.305975, 0.17975, -0.201202, -0.002299, -0.242532, 0.693365, -0.688633, -0.351021, 0.454407, -0.429719, -0.429719, -0.429719, -0.002299, -0.201202, 0.110887, 0.110887, 0.110887, 0.156775, 0.139869, 0.123357, 0.10997, 0.10997, 0.076087, 0.076087, 0.1244, 0.1244, 0.1244, 0.1244, 0.1244, 0.1244, 0.1244, 0.1244, 0.1244, 0.076087, 0.076087, 0.10997, 0.10997]"
Cc1nnc(NC(=O)c2c(Cl)nc3ccccn23)s1,"[-0.394607, 0.247552, -0.33084, -0.373668, 0.336708, -0.397878, 0.545771, -0.545149, -0.157901, 0.237584, -0.027599, -0.552262, 0.324045, -0.190348, -0.040159, -0.15419, 0.016351, 0.060364, 0.017331, 0.150059, 0.150059, 0.150059, 0.348069, 0.160218, 0.135254, 0.1468, 0.138378]"
O=C([O-])c1c(C2CC[NH2+]C2)csc1Br,"[-0.788395, 0.718269, -0.815901, -0.162042, 0.056973, 0.013425, -0.17867, 0.001715, -0.197158, -0.038654, -0.249736, 0.087978, -0.029415, -0.047731, 0.078372, 0.095964, 0.095964, 0.100099, 0.100099, 0.376883, 0.376883, 0.112276, 0.112276, 0.180524]"
COC(c1nc(N)no1)c1c(Cl)cccc1Cl,"[-0.127277, -0.271266, 0.071361, 0.386582, -0.578785, 0.569571, -0.70013, -0.482664, -0.091003, -0.09575, 0.138098, -0.102123, -0.169059, -0.040858, -0.169338, 0.128292, -0.105007, 0.101815, 0.101815, 0.101815, 0.113098, 0.401309, 0.401309, 0.143963, 0.130269, 0.143963]"
S(=O)(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1,"[1.281897, -0.665991, -0.665991, -0.844022, -0.117948, -0.07831, -0.089343, -0.024272, 0.548391, -0.647865, -0.366455, -0.130037, 0.371006, -0.187183, -0.187183, 0.630311, -0.216713, -0.216713, -0.216713, -0.089343, -0.07831, 0.413028, 0.413028, 0.139872, 0.140753, 0.333872, 0.134803, 0.134803, 0.140753, 0.139872]"
Nc1ncc(I)cc1CCCO,"[-0.682814, 0.406764, -0.510931, 0.07007, -0.029582, -0.122904, -0.123359, -0.022433, -0.147799, -0.160295, 0.131299, -0.664427, 0.36567, 0.36567, 0.099276, 0.127507, 0.092366, 0.092366, 0.083378, 0.083378, 0.048815, 0.048815, 0.449168]"
CC(C)C=CC[N@H+]1CCOc2ccc([C@H](O)C(C)C)cc2C1,"[-0.360473, 0.124282, -0.362181, -0.103793, -0.168842, -0.038216, -0.001051, -0.085566, 0.038632, -0.283937, 0.191756, -0.201433, -0.118674, 0.014763, 0.186855, -0.625668, 0.056354, -0.361005, -0.368656, -0.177379, -0.032469, -0.076048, 0.105807, 0.106286, 0.101569, 0.051118, 0.107857, 0.103375, 0.107259, 0.106273, 0.12288, 0.122764, 0.121754, 0.330396, 0.112944, 0.134533, 0.092609, 0.104391, 0.135902, 0.11511, 0.053717, 0.411665, 0.057419, 0.106912, 0.103089, 0.100949, 0.115432, 0.101802, 0.116299, 0.127377, 0.139319, 0.135943]"
COc1cc(OC)c2c(c1OC)C(=O)NCC2C[NH3+],"[-0.129823, -0.205821, 0.188311, -0.347868, 0.228154, -0.185061, -0.133835, -0.07126, -0.162319, 0.111601, -0.274647, -0.125043, 0.570906, -0.690219, -0.40767, -0.022853, -0.041864, 0.01627, -0.439834, 0.111553, 0.111553, 0.111553, 0.148113, 0.109386, 0.109386, 0.109386, 0.097829, 0.097829, 0.097829, 0.372252, 0.09216, 0.09216, 0.088767, 0.095853, 0.095853, 0.393804, 0.393804, 0.393804]"
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]"
OC(c1cncnc1)C1(c2ccccc2)CCCC1,"[-0.570976, 0.174325, -0.046424, 0.119608, -0.435549, 0.26714, -0.435549, 0.119608, 0.058817, 0.061803, -0.148673, -0.106366, -0.115235, -0.106366, -0.148673, -0.173977, -0.114946, -0.114946, -0.173977, 0.429511, 0.051401, 0.111327, 0.095465, 0.111327, 0.104636, 0.104371, 0.102423, 0.104371, 0.104636, 0.076316, 0.076316, 0.066406, 0.066406, 0.066406, 0.066406, 0.076316, 0.076316]"
CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1,"[-0.362459, 0.116749, -0.280776, 0.62026, -0.577646, -0.172047, -0.075184, -0.329041, 0.176435, -0.264017, 0.131519, -0.063002, 0.501482, -0.662393, -0.20208, 0.365648, -0.557742, -0.009802, -0.263029, 0.416756, -0.357157, 0.040245, 0.040245, -0.357157, 0.118754, 0.118754, 0.118754, 0.075503, 0.075503, 0.131897, 0.087661, 0.087661, 0.107756, 0.107756, 0.107756, 0.163014, 0.106295, 0.106295, 0.13291, 0.13291, 0.086254, 0.086254, 0.086254, 0.086254]"
CCn1c(=O)n(C)c(=O)c2c(=O)c3nn[nH]c3[nH]c12,"[-0.359586, 0.020877, -0.192274, 0.611128, -0.613927, -0.180284, -0.201257, 0.558515, -0.598088, -0.370624, 0.453963, -0.614275, -0.083388, -0.270678, -0.103228, -0.174231, 0.310153, -0.327109, 0.37952, 0.12282, 0.12282, 0.12282, 0.111801, 0.111801, 0.126402, 0.126402, 0.126402, 0.402851, 0.380672]"
Cc1ccc(S(=O)(=O)n2c(C)cc3c(F)c(O)cnc23)cc1,"[-0.387505, 0.203408, -0.154304, -0.056463, -0.143242, 1.170881, -0.581271, -0.581271, -0.300645, 0.271473, -0.401956, -0.296507, -0.099536, 0.151579, -0.121093, 0.144382, -0.529518, -0.013847, -0.392784, 0.273575, -0.056463, -0.154304, 0.129615, 0.129615, 0.129615, 0.133494, 0.119762, 0.13826, 0.13826, 0.13826, 0.159502, 0.470288, 0.115483, 0.119762, 0.133494]"
Cc1cc(C)n(C(=O)c2cnn(-c3ccccn3)c2C)n1,"[-0.391633, 0.290478, -0.364997, 0.242739, -0.394139, -0.001302, 0.526653, -0.545429, -0.232316, 0.039859, -0.383053, 0.061048, 0.30374, -0.19822, -0.004046, -0.141785, 0.128005, -0.450593, 0.248524, -0.409182, -0.405423, 0.134948, 0.134948, 0.134948, 0.172358, 0.13509, 0.13509, 0.13509, 0.129716, 0.15581, 0.126917, 0.136144, 0.103634, 0.148793, 0.148793, 0.148793]"
[O-]C(=O)[C@@H]1NC(=O)[C@@H]2[C@@]1(CC([O-])=O)O[C@@H](C=C)[C@H]2O,"[-0.808439, 0.687517, -0.788958, -0.057191, -0.410143, 0.588315, -0.712078, -0.25719, 0.307941, -0.379398, 0.737266, -0.75842, -0.868607, -0.395575, 0.128291, -0.102204, -0.297682, 0.207986, -0.617179, 0.100488, 0.359702, 0.13831, 0.129698, 0.1322, 0.058614, 0.114608, 0.141996, 0.141209, 0.050995, 0.427928]"
Nc1ccc(Cl)cc1OC1CCCCC1n1ccnc1,"[-0.69787, 0.185742, -0.19587, -0.192226, 0.146251, -0.16883, -0.303091, 0.172078, -0.25131, 0.149345, -0.197596, -0.118359, -0.128789, -0.171293, 0.055822, -0.004114, -0.124819, -0.042809, -0.548608, 0.107589, 0.340897, 0.340897, 0.128811, 0.127816, 0.152712, 0.061069, 0.093725, 0.093725, 0.074486, 0.074486, 0.076787, 0.076787, 0.090708, 0.090708, 0.094193, 0.157662, 0.126104, 0.127182]"
NS(=O)(=O)c1nccc(OC2CC2)c1I,"[-0.817496, 1.273733, -0.673328, -0.673328, 0.047415, -0.377817, 0.145702, -0.244327, 0.300524, -0.244823, 0.162664, -0.262875, -0.262875, -0.10419, -0.008066, 0.42111, 0.42111, 0.113068, 0.165597, 0.091938, 0.131567, 0.131567, 0.131567, 0.131567]"
CS(=O)c1nncn1-c1cc(-c2ccccc2)nc2ncnn12,"[-0.474687, 0.640678, -0.668988, 0.122344, -0.267464, -0.288681, 0.142904, -0.05852, 0.294175, -0.307928, 0.310035, 0.009508, -0.120135, -0.089627, -0.086454, -0.089627, -0.120135, -0.455271, 0.452352, -0.559604, 0.216706, -0.333895, 0.049846, 0.191939, 0.191939, 0.191939, 0.186992, 0.1697, 0.121112, 0.114122, 0.113704, 0.114122, 0.121112, 0.165788]"
COc1nccnc1C[NH2+]CC1CCN(C(=O)OC(C)(C)C)C1,"[-0.133064, -0.20316, 0.336405, -0.415198, 0.066696, 0.001854, -0.309759, 0.1077, -0.07034, -0.165367, -0.051303, -0.0007, -0.180511, -0.002972, -0.22589, 0.692104, -0.688043, -0.35719, 0.45296, -0.430915, -0.430915, -0.430915, -0.038252, 0.111658, 0.111658, 0.111658, 0.11314, 0.108156, 0.141298, 0.141298, 0.348119, 0.348119, 0.119845, 0.119845, 0.083835, 0.097012, 0.097012, 0.07064, 0.07064, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.125416, 0.077049, 0.077049]"
Cc1cc(C)c(C)c(Cn2nc(C)c(C(=O)[O-])c2C)c1C,"[-0.364447, 0.092097, -0.238154, 0.092097, -0.364447, 0.038231, -0.36216, -0.056207, -0.068526, 0.117052, -0.466401, 0.253723, -0.377473, -0.31278, 0.716732, -0.837695, -0.822436, 0.195769, -0.396705, 0.038231, -0.36216, 0.11613, 0.11613, 0.11613, 0.108529, 0.11613, 0.11613, 0.11613, 0.115411, 0.115411, 0.115411, 0.103457, 0.103457, 0.126031, 0.126031, 0.126031, 0.134291, 0.134291, 0.134291, 0.115411, 0.115411, 0.115411]"
S(c1ncccc1)C[C@H]1C=C2c3c4c([nH]cc4C[C@H]2[N@H+](C)C1)ccc3,"[-0.111687, 0.221901, -0.403876, 0.104393, -0.169309, -0.021394, -0.189844, -0.159968, 0.024205, -0.179318, 0.003122, 0.038081, -0.103717, 0.17267, -0.285358, -0.065882, -0.042664, -0.193155, 0.076672, 0.05338, -0.25153, -0.083695, -0.204391, -0.113558, -0.180051, 0.09322, 0.126427, 0.124318, 0.140602, 0.104934, 0.107903, 0.08539, 0.110269, 0.358632, 0.127042, 0.099011, 0.114772, 0.109486, 0.333673, 0.145009, 0.144676, 0.150366, 0.130047, 0.119778, 0.125633, 0.104031, 0.109752]"
CCOC(=O)c1c(C)oc(=O)c(Br)c1CC,"[-0.367711, 0.120002, -0.282765, 0.637178, -0.589007, -0.292876, 0.406242, -0.443842, -0.224163, 0.58765, -0.623161, -0.164858, -0.045888, 0.184619, -0.136421, -0.312286, 0.121828, 0.121828, 0.121828, 0.077159, 0.077159, 0.163428, 0.163428, 0.163428, 0.100699, 0.100699, 0.111935, 0.111935, 0.111935]"
CCC([NH2+]Cc1nc(-c2cccs2)no1)c1noc(C)n1,"[-0.319006, -0.142339, 0.08456, -0.192773, -0.128219, 0.419163, -0.485458, 0.332409, -0.079527, -0.112989, -0.113697, -0.16201, 0.099785, -0.316316, -0.08345, 0.301936, -0.301, -0.092335, 0.512509, -0.459508, -0.538044, 0.110725, 0.110725, 0.110725, 0.106928, 0.106928, 0.14665, 0.357751, 0.357751, 0.191512, 0.191512, 0.143006, 0.140608, 0.174705, 0.175594, 0.175594, 0.175594]"
Cc1nc(SCCC(C)C)[nH]c(=O)c1CCO,"[-0.403027, 0.334183, -0.495252, 0.372244, -0.102904, -0.129025, -0.155949, 0.135339, -0.366725, -0.366725, -0.384757, 0.555333, -0.685576, -0.19075, -0.182927, 0.136083, -0.645272, 0.139198, 0.139198, 0.139198, 0.102517, 0.102517, 0.082818, 0.082818, 0.04522, 0.103921, 0.103921, 0.103921, 0.103921, 0.103921, 0.103921, 0.386192, 0.09514, 0.09514, 0.053233, 0.053233, 0.435764]"
CC(=O)C(C)n1nnc(-c2cccc(C(F)(F)F)c2)n1,"[-0.483563, 0.561685, -0.546906, -0.01279, -0.374976, 0.254468, -0.135015, -0.313126, 0.266914, 0.031756, -0.091099, -0.079287, -0.079943, -0.126647, 0.765988, -0.253248, -0.25387, -0.26089, -0.10565, -0.350871, 0.175036, 0.152274, 0.173958, 0.176762, 0.136598, 0.122711, 0.140093, 0.12195, 0.128509, 0.132814, 0.126365]"
S(=O)(=O)(c1ccc(-c2n(-c3ccc(F)cc3)c(C=O)nc2)cc1)C,"[1.209764, -0.69242, -0.691095, -0.125631, -0.065948, -0.113485, 0.060547, 0.097103, -0.050231, 0.123166, -0.123267, -0.21196, 0.305983, -0.163892, -0.208183, -0.129968, 0.166843, 0.295581, -0.494826, -0.458848, -0.030151, -0.11515, -0.063455, -0.557477, 0.135182, 0.139721, 0.141718, 0.16184, 0.15644, 0.147271, 0.08787, 0.153893, 0.139323, 0.132743, 0.212375, 0.212625, 0.215999]"
CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2ncc(C)s2)c(C)c1,"[-0.498777, 0.684658, -0.699317, -0.427464, 0.290975, -0.267838, 0.219237, -0.392431, -0.276647, 1.22804, -0.609237, -0.609237, -0.542638, 0.369242, -0.523718, -0.042622, 0.046145, -0.354962, -0.029908, 0.219237, -0.392431, -0.267838, 0.166144, 0.166144, 0.166144, 0.372291, 0.153599, 0.13269, 0.13269, 0.13269, 0.392767, 0.124821, 0.128628, 0.128628, 0.128628, 0.13269, 0.13269, 0.13269, 0.153599]"
CNc1scc(-c2ccc3nc(O)oc3c2)[n+]1C,"[-0.172649, -0.257053, 0.256537, 0.115368, -0.28941, 0.134939, 0.034588, -0.140218, -0.151665, 0.165798, -0.633887, 0.671313, -0.506934, -0.254146, 0.173574, -0.219083, -0.009183, -0.23077, 0.121402, 0.121402, 0.121402, 0.35979, 0.218607, 0.129352, 0.138668, 0.5089, 0.165009, 0.142783, 0.142783, 0.142783]"
[S+](=O)(O)(c1nnnn1-c1ccccc1)Cc1cc(OC)ccc1,"[1.175921, -0.465475, -0.526118, 0.021024, -0.238334, -0.061143, -0.09026, 0.130211, 0.108485, -0.147676, -0.072579, -0.075014, -0.082399, -0.135985, -0.412002, 0.122697, -0.274278, 0.273371, -0.235823, -0.131996, -0.226882, -0.046971, -0.177265, 0.552924, 0.125406, 0.122219, 0.117773, 0.122157, 0.158324, 0.262208, 0.24734, 0.153055, 0.106341, 0.113194, 0.104884, 0.138049, 0.11796, 0.126655]"
Cc1ccc(C(C)(C(=O)[O-])[NH+]2CCC([NH3+])C2)cc1C,"[-0.366688, 0.101398, -0.14744, -0.14515, 0.004721, 0.094577, -0.4134, 0.650254, -0.757886, -0.774777, -0.041251, -0.030253, -0.21582, 0.205214, -0.494446, -0.104663, -0.19405, 0.109356, -0.36742, 0.119258, 0.119258, 0.119258, 0.11241, 0.110902, 0.144565, 0.144565, 0.144565, 0.318372, 0.118932, 0.118932, 0.123823, 0.123823, 0.094698, 0.407706, 0.407706, 0.407706, 0.136565, 0.136565, 0.119218, 0.119634, 0.119634, 0.119634]"
CCCSc1cc(=O)n(-c2ccc(Cl)cc2)nc1C(=O)[O-],"[-0.324892, -0.062904, -0.129613, -0.130959, 0.077583, -0.229, 0.489298, -0.617146, 0.041955, 0.14905, -0.148253, -0.15205, 0.153266, -0.148371, -0.15205, -0.148253, -0.214501, 0.045129, 0.667442, -0.799414, -0.758712, 0.104971, 0.104971, 0.104971, 0.075581, 0.075581, 0.100343, 0.100343, 0.173847, 0.129752, 0.146143, 0.146143, 0.129752]"
CC(O)CNc1nc(Cl)cc(C(F)(F)F)n1,"[-0.416202, 0.301513, -0.656383, -0.046985, -0.371463, 0.571328, -0.519228, 0.379389, -0.10442, -0.320609, 0.141606, 0.734786, -0.243357, -0.243357, -0.243357, -0.496501, 0.125411, 0.125411, 0.125411, 0.031135, 0.434773, 0.078759, 0.078759, 0.351004, 0.182577]"
N#CCc1c(-c2ccncc2)nc2c(F)cccn12,"[-0.548171, 0.391566, -0.23861, 0.043088, 0.107176, 0.10361, -0.179071, 0.113751, -0.43318, 0.113751, -0.179071, -0.543034, 0.18659, 0.202602, -0.128189, -0.212235, -0.12106, -0.039011, 0.031262, 0.191068, 0.191068, 0.140321, 0.097163, 0.097163, 0.140321, 0.167293, 0.146045, 0.157797]"
CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc21,"[-0.367453, 0.130484, -0.367453, -0.180557, 0.586199, -0.623204, -0.409222, 0.218698, -0.18814, -0.061928, -0.160319, 1.217152, -0.656827, -0.656827, -0.560723, 0.003895, 0.076881, -0.152121, -0.093791, -0.105519, -0.093791, -0.152121, -0.102976, -0.005212, 0.108784, 0.108784, 0.108784, 0.054802, 0.108784, 0.108784, 0.108784, 0.135726, 0.392909, 0.153723, 0.127592, 0.351155, 0.075831, 0.075831, 0.118591, 0.107604, 0.105881, 0.107604, 0.118591, 0.126332]"
Clc1ccc([C@]2(O)C[C@H]3[N@H+](CCc4c3cc(O)c(C)c4)CC2)cc1,"[-0.15668, 0.148292, -0.159977, -0.10915, 0.000295, 0.331617, -0.630736, -0.30668, 0.096163, 0.000643, -0.049941, -0.184632, 0.03081, 0.009088, -0.277129, 0.264285, -0.555624, 0.028222, -0.366673, -0.194973, -0.033278, -0.233382, -0.113174, -0.161785, 0.132915, 0.114072, 0.431717, 0.139487, 0.117317, 0.098753, 0.340211, 0.118521, 0.119242, 0.111037, 0.101486, 0.139849, 0.450101, 0.129381, 0.122146, 0.122225, 0.11683, 0.123269, 0.107188, 0.113522, 0.114854, 0.123742, 0.136534]"
s1c2c(c(C#N)ccc2C)c2c1[C@](CC([O-])=O)(CCC)OCC2,"[0.037031, -0.063803, 0.003607, -0.012243, 0.335, -0.537818, -0.104359, -0.16089, 0.159837, -0.376372, 0.015378, -0.082483, 0.306745, -0.371239, 0.750766, -0.815685, -0.857046, -0.225204, -0.069963, -0.321069, -0.341805, 0.07927, -0.195654, 0.135594, 0.130998, 0.130287, 0.130412, 0.130748, 0.128435, 0.114726, 0.088861, 0.094451, 0.067918, 0.056155, 0.097524, 0.101509, 0.099717, 0.057209, 0.074139, 0.101556, 0.107755]"
Brc1cc(/C(=N/NC(=O)C)c2c(O)cccc2)c(O)cc1,"[-0.161491, 0.085293, -0.164193, -0.081682, 0.186081, -0.228256, -0.263212, 0.661956, -0.702764, -0.490757, -0.112724, 0.311093, -0.524627, -0.2491, -0.061938, -0.140635, -0.10063, 0.305028, -0.53415, -0.223929, -0.114982, 0.12965, 0.317579, 0.161357, 0.161357, 0.161357, 0.460863, 0.140463, 0.111629, 0.105524, 0.117725, 0.460863, 0.14763, 0.129622]"
COC1Cc2ccccc2N(C(N)=O)c2ccccc21,"[-0.130941, -0.319637, 0.177102, -0.243953, 0.046637, -0.143358, -0.094755, -0.098647, -0.166904, 0.130086, -0.280109, 0.726416, -0.736893, -0.758228, 0.147037, -0.17426, -0.081562, -0.103682, -0.123323, -0.04673, 0.096084, 0.096084, 0.096084, 0.056674, 0.109078, 0.109078, 0.117995, 0.107575, 0.112261, 0.131268, 0.387404, 0.387404, 0.127004, 0.112261, 0.112785, 0.116662]"
Cc1c(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C)cnn1C,"[-0.383487, 0.088154, 0.068022, -0.387046, 0.533147, -0.611143, 0.011142, -0.361349, 0.112443, -0.365323, -0.013183, 0.425306, -0.232782, -0.232782, -0.049312, -0.069707, 0.131622, -0.384072, -0.101638, -0.449834, 0.19335, -0.247515, 0.140891, 0.140891, 0.140891, 0.352751, 0.128392, 0.129666, 0.129666, 0.129666, 0.076979, 0.143415, 0.143415, 0.143415, 0.137979, 0.129322, 0.129322, 0.129322]"
Cn1cnc(S(=O)(=O)Nc2ccsc2)c1Cl,"[-0.252509, 0.061605, 0.128454, -0.428265, -0.133424, 1.237223, -0.59009, -0.65913, -0.555367, 0.263144, -0.204139, -0.179418, 0.082818, -0.337849, 0.140936, -0.007939, 0.143876, 0.143876, 0.143876, 0.173348, 0.340848, 0.151423, 0.166534, 0.170171]"
S=C1N(C)N=C(C)C=C2N(c3ccccc3)N=C(C(=O)OCC)N12,"[-0.492941, 0.288522, 0.163459, -0.248476, -0.410737, 0.36919, -0.411393, -0.392325, 0.286234, 0.018168, 0.153835, -0.177062, -0.075145, -0.105277, -0.078697, -0.171556, -0.283116, 0.157259, 0.564953, -0.574819, -0.268856, 0.130402, -0.370066, -0.198026, 0.137731, 0.128227, 0.126394, 0.14915, 0.131988, 0.14401, 0.176162, 0.125431, 0.11736, 0.112137, 0.117478, 0.129706, 0.086661, 0.075016, 0.128492, 0.119676, 0.120851]"
COC1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1,"[-0.129285, -0.310827, 0.162706, 0.643901, -0.80377, -0.81424, -0.224413, -0.004945, -0.23209, 0.69344, -0.681973, -0.359516, 0.455482, -0.432451, -0.432451, -0.432451, -0.004945, -0.224413, 0.096691, 0.096691, 0.096691, 0.10095, 0.10095, 0.077289, 0.077289, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.125468, 0.077289, 0.077289, 0.10095, 0.10095]"
CC(C)(C)OC(=O)NC(C)(CCO)c1ccccc1,"[-0.433469, 0.458374, -0.433469, -0.433469, -0.401969, 0.76684, -0.654043, -0.530744, 0.304582, -0.416185, -0.252017, 0.147541, -0.647019, 0.021858, -0.134603, -0.097217, -0.106406, -0.097217, -0.134603, 0.123985, 0.123985, 0.123985, 0.123985, 0.123985, 0.123985, 0.123985, 0.123985, 0.123985, 0.342309, 0.120918, 0.120918, 0.120918, 0.090146, 0.090146, 0.044844, 0.044844, 0.436979, 0.111734, 0.10769, 0.106503, 0.10769, 0.111734]"
CC1(C)CN=C(CC23CC4CC(CC(O)(C4)C2)C3)NC1,"[-0.383439, 0.181942, -0.383439, -0.016098, -0.603186, 0.420246, -0.288922, 0.173985, -0.219471, 0.053686, -0.194824, 0.053686, -0.262953, 0.369439, -0.69178, -0.262953, -0.263902, -0.219471, -0.431596, -0.010769, 0.107923, 0.107923, 0.107923, 0.107923, 0.107923, 0.107923, 0.068123, 0.068123, 0.101334, 0.101334, 0.080213, 0.080213, 0.051086, 0.074796, 0.074796, 0.051086, 0.088757, 0.088757, 0.431991, 0.088757, 0.088757, 0.092416, 0.092416, 0.080213, 0.080213, 0.311894, 0.068502, 0.068502]"
P(=O)(OC(C(F)(F)F)C(F)(F)F)(OCC)C,"[1.320193, -0.736032, -0.427936, -0.129043, 0.734735, -0.215956, -0.230402, -0.239821, 0.731521, -0.22112, -0.238504, -0.2245, -0.42929, 0.153428, -0.375224, -0.6402, 0.1442, 0.070474, 0.045302, 0.10334, 0.119898, 0.128954, 0.200171, 0.167473, 0.188338]"
Cc1c(C(=O)[O-])oc2c1-c1nc(CC#N)sc1CC2,"[-0.339687, 0.091773, -0.042308, 0.661556, -0.804517, -0.839216, -0.201345, 0.228686, -0.164275, 0.158357, -0.404204, 0.202435, -0.255141, 0.396588, -0.546838, 0.014141, -0.038246, -0.122077, -0.185798, 0.117866, 0.117866, 0.117866, 0.200566, 0.200566, 0.103457, 0.103457, 0.114237, 0.114237]"
[O-]c1nc(Cc2ccc(F)cc2)nc2c1C[NH2+]CC2,"[-0.784413, 0.557902, -0.674991, 0.472443, -0.263234, 0.096078, -0.106226, -0.230231, 0.288583, -0.174639, -0.233013, -0.122767, -0.61879, 0.272891, -0.219188, 0.005917, -0.195204, 0.004916, -0.223021, 0.110563, 0.110016, 0.107388, 0.143696, 0.145894, 0.113786, 0.102266, 0.110536, 0.382071, 0.369321, 0.108823, 0.107212, 0.116419, 0.118997]"
Cc1oc(Br)cc1C1(C[NH3+])CCCCC1,"[-0.401674, 0.240875, -0.211317, 0.186884, -0.082598, -0.289884, -0.082593, 0.104971, -0.019306, -0.434879, -0.192695, -0.116519, -0.127167, -0.116519, -0.192695, 0.138924, 0.138924, 0.138924, 0.171799, 0.100378, 0.100378, 0.393884, 0.393884, 0.393884, 0.08724, 0.08724, 0.069378, 0.069378, 0.068833, 0.068833, 0.069378, 0.069378, 0.08724, 0.08724]"
CC[NH+]1CCOC(O)(c2ccccc2)C1CC(=O)c1ccccc1,"[-0.358533, 0.007164, -0.02853, -0.094425, 0.04377, -0.376933, 0.418654, -0.606309, -0.045422, -0.117811, -0.090012, -0.093905, -0.090012, -0.117811, 0.030868, -0.317674, 0.518695, -0.541557, -0.04924, -0.108578, -0.086328, -0.077338, -0.086328, -0.108578, 0.129042, 0.129042, 0.129042, 0.105643, 0.105643, 0.34181, 0.1401, 0.1401, 0.096296, 0.096296, 0.457035, 0.099555, 0.106566, 0.108904, 0.106566, 0.099555, 0.109887, 0.146042, 0.146042, 0.122842, 0.114253, 0.108816, 0.114253, 0.122842]"
Cn1nccc1C1C([NH3+])CCN1C(=O)OC(C)(C)C,"[-0.256499, 0.203853, -0.456902, 0.002893, -0.282659, 0.059913, 0.034196, 0.175098, -0.471421, -0.208122, -0.003925, -0.241117, 0.681448, -0.634871, -0.356961, 0.456904, -0.433327, -0.433327, -0.433327, 0.128389, 0.128389, 0.128389, 0.130258, 0.160102, 0.10355, 0.098791, 0.400486, 0.400486, 0.400486, 0.113611, 0.113611, 0.080324, 0.080324, 0.125662, 0.125662, 0.125662, 0.125662, 0.125662, 0.125662, 0.125662, 0.125662, 0.125662]"
Oc1ccc([C@H](C#C)[C@@H](C#C)c2ccc(O)cc2)cc1,"[-0.580783, 0.330472, -0.240062, -0.117779, 0.028676, -0.001136, 0.001399, -0.398707, -0.001136, 0.001399, -0.398707, 0.028676, -0.117779, -0.240062, 0.330472, -0.580783, -0.240062, -0.117779, -0.117779, -0.240062, 0.469342, 0.136539, 0.107301, 0.103225, 0.275514, 0.103225, 0.275514, 0.107301, 0.136539, 0.469342, 0.136539, 0.107301, 0.107301, 0.136539]"
CC(=O)n1nc(C(F)(F)F)c(Br)c1C,"[-0.515891, 0.654559, -0.534031, 0.004294, -0.303077, -0.048267, 0.771805, -0.24497, -0.24497, -0.24497, -0.079558, -0.029996, 0.204344, -0.404912, 0.186017, 0.186017, 0.186017, 0.15253, 0.15253, 0.15253]"
O=C(N1[C@@H](C#CC)CC[C@H]1C#N)[C@@H]([NH3+])C1CCCC1,"[-0.613149, 0.478238, -0.199768, 0.172498, -0.237911, 0.002361, -0.296691, -0.153327, -0.154575, 0.105837, 0.307338, -0.497478, 0.038399, -0.451786, -0.010943, -0.158065, -0.107089, -0.116161, -0.159709, 0.114469, 0.141508, 0.142829, 0.135191, 0.103984, 0.101497, 0.112101, 0.108694, 0.136048, 0.108809, 0.399611, 0.401155, 0.409936, 0.068689, 0.062966, 0.076131, 0.061071, 0.068753, 0.069302, 0.067345, 0.081632, 0.08026]"
COC1C(NC(=O)c2cccn2C)c2ccccc2C12CC[NH2+]CC2,"[-0.130117, -0.28369, 0.088021, 0.069389, -0.426287, 0.526238, -0.639356, -0.067018, -0.204512, -0.220204, -0.083056, 0.107251, -0.229402, -0.007981, -0.125974, -0.107499, -0.101281, -0.139636, 0.004663, 0.050207, -0.207913, 0.002452, -0.197532, 0.002452, -0.207913, 0.097441, 0.097441, 0.097441, 0.067385, 0.075678, 0.297241, 0.144411, 0.13671, 0.135548, 0.118084, 0.118084, 0.118084, 0.108126, 0.107121, 0.10618, 0.113028, 0.104987, 0.104987, 0.105764, 0.105764, 0.373843, 0.373843, 0.105764, 0.105764, 0.104987, 0.104987]"
Cc1ccc2c(c1)C(Cc1sccc1C)C(=O)N2,"[-0.36862, 0.134123, -0.157644, -0.20282, 0.174828, -0.016203, -0.179483, -0.13459, -0.140821, -0.037538, 0.021125, -0.197952, -0.187937, 0.094167, -0.353646, 0.583899, -0.674845, -0.406799, 0.115031, 0.115031, 0.115031, 0.111467, 0.131717, 0.108795, 0.12367, 0.100157, 0.100157, 0.158431, 0.132444, 0.116746, 0.116746, 0.116746, 0.388587]"
C#CCN1CCCCC1C(=O)N1CCC2(CC1)COC(=O)N2,"[-0.399247, 0.00855, -0.019722, -0.255677, -0.026765, -0.150784, -0.107998, -0.167759, -0.003005, 0.475185, -0.647801, -0.159981, -0.015803, -0.234372, 0.265071, -0.234372, -0.015803, -0.00236, -0.344422, 0.751646, -0.736827, -0.502594, 0.276415, 0.105721, 0.105721, 0.064792, 0.064792, 0.073184, 0.073184, 0.070685, 0.070685, 0.082207, 0.082207, 0.080859, 0.084028, 0.084028, 0.11105, 0.11105, 0.11105, 0.11105, 0.084028, 0.084028, 0.101724, 0.101724, 0.390626]"
[NH3+]CCc1csc(-c2csc3ccccc23)n1,"[-0.456807, 0.066221, -0.210189, 0.236989, -0.291567, 0.068507, 0.15963, -0.030507, -0.178538, 0.069297, 0.004154, -0.134941, -0.091003, -0.098649, -0.138096, 0.028317, -0.418737, 0.402855, 0.402855, 0.402855, 0.087732, 0.087732, 0.111992, 0.111992, 0.185628, 0.165336, 0.127801, 0.111833, 0.111785, 0.105522]"
CC(=O)c1nc2ccccc2n1C(=O)C(Cl)(Cl)Cl,"[-0.465939, 0.492582, -0.468502, 0.185684, -0.438981, 0.15817, -0.143695, -0.105207, -0.068089, -0.181728, 0.131309, -0.197736, 0.492529, -0.39374, 0.169015, -0.063565, -0.063565, -0.063565, 0.169936, 0.169936, 0.169936, 0.135941, 0.118538, 0.122063, 0.138673]"
S1C2=[N+](CC)C(=O)C(Cc3ccccc3)C(=O)N2N=C1,"[0.212954, 0.243047, -0.125598, 0.01656, -0.358795, 0.548498, -0.438229, -0.249334, -0.156064, 0.099714, -0.153975, -0.096821, -0.111667, -0.093075, -0.155574, 0.552766, -0.427124, -0.014637, -0.170039, 0.029078, 0.118687, 0.119063, 0.139364, 0.116202, 0.123176, 0.227084, 0.112496, 0.113057, 0.108439, 0.108341, 0.10734, 0.107794, 0.109407, 0.237862]"
Cc1cc(C)c2c(CN)c3c(nc2c1)CC[NH+](C)C3,"[-0.37559, 0.188658, -0.22882, 0.14033, -0.377503, -0.088022, 0.05863, 0.007759, -0.735309, -0.070023, 0.245977, -0.502208, 0.224898, -0.26367, -0.220626, -0.034534, 0.044077, -0.241814, -0.075544, 0.123002, 0.123002, 0.123002, 0.12272, 0.12499, 0.12499, 0.12499, 0.080851, 0.080851, 0.311623, 0.311623, 0.119073, 0.121667, 0.121667, 0.121937, 0.121937, 0.339718, 0.144026, 0.144026, 0.144026, 0.13681, 0.13681]"
Clc1cc2nccc([NH+]=C(N[C@H]3CC[N@H+](C)CC3)C)c2cc1,"[-0.126777, 0.174396, -0.236002, 0.237061, -0.450612, 0.152995, -0.237615, 0.228637, -0.381117, 0.53076, -0.36628, 0.154106, -0.218244, -0.037887, 0.034876, -0.246193, -0.041262, -0.211871, -0.487623, -0.054982, -0.097162, -0.14715, 0.149483, 0.101153, 0.167174, 0.377451, 0.385161, 0.096212, 0.114414, 0.115689, 0.117292, 0.122764, 0.33859, 0.146443, 0.141643, 0.138099, 0.126932, 0.116102, 0.115293, 0.1194, 0.194717, 0.195873, 0.16737, 0.137826, 0.142866]"
COc1nc(C2CCC2)cc(C#N)c1Br,"[-0.124074, -0.22808, 0.38801, -0.443887, 0.270632, -0.033594, -0.156044, -0.133801, -0.156044, -0.224143, 0.068308, 0.319556, -0.461924, -0.080771, -0.053483, 0.111638, 0.111638, 0.111638, 0.076837, 0.082111, 0.082111, 0.075196, 0.075196, 0.082111, 0.082111, 0.158751]"
N#[N+]C1C=Cc2c(cccc2S(=O)(=O)[O-])C1O,"[0.119873, 0.353632, 0.054109, -0.150513, -0.098357, 0.065199, 0.004717, -0.112066, -0.06984, -0.082686, -0.14221, 1.297284, -0.766614, -0.766614, -0.769052, 0.195435, -0.597566, 0.224955, 0.164758, 0.127363, 0.134334, 0.130524, 0.128448, 0.112473, 0.442414]"
O=C1Nc2ccccc2C12Nc1ccccc1S2,"[-0.639349, 0.528578, -0.38905, 0.205371, -0.20069, -0.077801, -0.130278, -0.097491, -0.090079, 0.124435, -0.43053, 0.199673, -0.207471, -0.095375, -0.141581, -0.129966, -0.035982, -0.082981, 0.387149, 0.136237, 0.111764, 0.110304, 0.120259, 0.353984, 0.132035, 0.104924, 0.108939, 0.124975]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1Cc1ccco1,"[-0.440194, 0.474321, -0.581113, 0.111123, -0.452158, 0.575622, -0.590376, -0.008073, -0.350336, -0.350336, 0.728657, -0.235279, -0.235279, -0.235279, 0.465216, -0.50175, -0.192035, -0.09015, 0.169546, -0.241785, -0.204048, 0.023187, -0.165223, 0.166417, 0.166417, 0.166417, 0.331184, 0.094803, 0.113394, 0.113394, 0.113394, 0.113394, 0.113394, 0.113394, 0.136301, 0.136301, 0.166738, 0.149152, 0.131645]"
CCCC1C2(C(=O)c3ccccc3C2=O)C12C(=O)c1ccccc1C2=O,"[-0.324271, -0.06799, -0.151051, -0.000337, -0.133849, 0.43455, -0.483373, -0.054032, -0.072855, -0.061651, -0.061651, -0.072855, -0.054032, 0.43455, -0.483373, -0.133849, 0.43455, -0.483373, -0.054032, -0.072855, -0.061651, -0.061651, -0.072855, -0.054032, 0.43455, -0.483373, 0.099927, 0.099927, 0.099927, 0.068084, 0.068084, 0.088934, 0.088934, 0.11719, 0.128512, 0.128932, 0.128932, 0.128512, 0.128512, 0.128932, 0.128932, 0.128512]"
[NH3+]CCc1csc(N(Cc2ccccc2)c2ccccc2)n1,"[-0.447602, 0.063684, -0.21154, 0.230857, -0.31778, 0.008709, 0.270049, -0.194367, -0.071348, 0.073322, -0.137605, -0.097481, -0.1045, -0.093572, -0.140895, 0.176, -0.17049, -0.09105, -0.104901, -0.086242, -0.156704, -0.455384, 0.398296, 0.398296, 0.398296, 0.090115, 0.090115, 0.109201, 0.109201, 0.182149, 0.099085, 0.099085, 0.101444, 0.107261, 0.105912, 0.107261, 0.101444, 0.120264, 0.107894, 0.105364, 0.107894, 0.120264]"
CC(c1nc(N)nc(Nc2ccccc2)n1)[NH+](C)Cc1cnn(C)c1,"[-0.377452, 0.05856, 0.435041, -0.583112, 0.643088, -0.654527, -0.606035, 0.594902, -0.396054, 0.238661, -0.204175, -0.082947, -0.127338, -0.086861, -0.205751, -0.640108, 0.017317, -0.239322, -0.071368, -0.05005, -0.041879, -0.435077, 0.242194, -0.265558, -0.126567, 0.136065, 0.136065, 0.136065, 0.11601, 0.390036, 0.390036, 0.369195, 0.122001, 0.109213, 0.10471, 0.109213, 0.122001, 0.319627, 0.134954, 0.134954, 0.134954, 0.138018, 0.138018, 0.149585, 0.133843, 0.133843, 0.133843, 0.172165]"
S=C(NC(C)C)NCCCCCc1nc[nH]c1,"[-0.81678, 0.474009, -0.390889, 0.26634, -0.392462, -0.392462, -0.362043, 0.035756, -0.154455, -0.121283, -0.119552, -0.178938, 0.173672, -0.61581, 0.144762, -0.219039, -0.139915, 0.34969, 0.041239, 0.114771, 0.114771, 0.114771, 0.114771, 0.114771, 0.114771, 0.346516, 0.058004, 0.058004, 0.08376, 0.08376, 0.07429, 0.07429, 0.070893, 0.070893, 0.089067, 0.089067, 0.120086, 0.368405, 0.142498]"
COCC[NH2+]Cc1oc2ccc(C)cc2c1C(F)(F)F,"[-0.135186, -0.297018, 0.03184, -0.037108, -0.18696, -0.088808, 0.258227, -0.184977, 0.188338, -0.185019, -0.149999, 0.156159, -0.374861, -0.199991, 0.014469, -0.343464, 0.809546, -0.261405, -0.249179, -0.251596, 0.095734, 0.095734, 0.095734, 0.076082, 0.076082, 0.121921, 0.121921, 0.366447, 0.366447, 0.160538, 0.160538, 0.14699, 0.117693, 0.12063, 0.12063, 0.12063, 0.123243]"
S1C(=O)NN=C(c2cc3c(cc2)NC(=O)[C@H]3C)C1,"[-0.082216, 0.494261, -0.626738, -0.229375, -0.289421, 0.208724, -0.012216, -0.153674, -0.012834, 0.193984, -0.197367, -0.107359, -0.41258, 0.583658, -0.661982, -0.088583, -0.329962, -0.216754, 0.373931, 0.133556, 0.140223, 0.105064, 0.397287, 0.12667, 0.11733, 0.11733, 0.11733, 0.155858, 0.155858]"
CCc1nc(COC(=O)COC(C)(C)C)cs1,"[-0.312664, -0.140977, 0.228331, -0.48064, 0.195587, 0.028767, -0.293325, 0.638623, -0.599433, -0.095005, -0.355975, 0.423296, -0.430789, -0.430789, -0.430789, -0.263396, 0.051445, 0.10817, 0.10817, 0.10817, 0.106951, 0.106951, 0.096978, 0.096978, 0.116104, 0.116104, 0.123548, 0.123548, 0.123548, 0.123548, 0.123548, 0.123548, 0.123548, 0.123548, 0.123548, 0.191223]"
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NS(C)(=O)=O,"[-0.247192, 0.182589, -0.357571, -0.080775, 0.773236, -0.252018, -0.252018, -0.252018, -0.116808, 0.079752, -0.139465, -0.094329, -0.101438, -0.094329, -0.139465, 0.203799, -0.5725, 1.313703, -0.570934, -0.643032, -0.643032, 0.13469, 0.13469, 0.13469, 0.119015, 0.110928, 0.110286, 0.110928, 0.119015, 0.378464, 0.217046, 0.217046, 0.217046]"
CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,"[-0.364281, 0.125915, -0.263243, 0.5687, -0.574309, 0.042467, -0.554085, -0.165949, -0.084486, 0.052432, -0.227863, 0.094446, -0.187698, -0.109577, -0.129578, -0.134401, -0.009644, 0.714615, -0.239221, -0.239221, -0.239221, 0.120549, 0.120549, 0.120549, 0.077459, 0.077459, 0.443814, 0.154369, 0.122119, 0.122119, 0.122119, 0.122941, 0.106567, 0.104198, 0.109392]"
Cn1nc(C(O)C[NH3+])c2cc(Br)ccc12,"[-0.248263, 0.173229, -0.394779, 0.067847, 0.1854, -0.577418, -0.018006, -0.428347, -0.045698, -0.160351, 0.097967, -0.150103, -0.132679, -0.1511, 0.08627, 0.129221, 0.129221, 0.129221, 0.058618, 0.440682, 0.110982, 0.110982, 0.394595, 0.394595, 0.394595, 0.129555, 0.132315, 0.141448]"
NC(=O)C1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)C1,"[-0.704701, 0.639747, -0.717548, -0.116098, -0.151116, -0.012758, -0.141044, 0.518995, -0.677017, -0.196053, 0.062088, 0.018313, -0.087925, -0.205587, -0.205587, -0.087925, 0.003243, -0.004811, 0.018039, -0.149464, -0.117118, -0.118571, -0.146914, -0.029093, 0.392382, 0.392382, 0.114834, 0.097866, 0.097866, 0.080495, 0.080495, 0.127262, 0.135904, 0.135904, 0.127262, 0.086536, 0.086536, 0.075008, 0.075008, 0.076679, 0.076679, 0.091101, 0.091101, 0.083803, 0.083803]"
CC(C)(C)OC(=O)N1CC2c3ccccc3C(O)C2C1,"[-0.436833, 0.456277, -0.424224, -0.436495, -0.347655, 0.696321, -0.686687, -0.250413, -0.044349, -0.045898, 0.038282, -0.14792, -0.102159, -0.109715, -0.134543, -0.020108, 0.210943, -0.640502, -0.092126, -0.038968, 0.125319, 0.125319, 0.125319, 0.125319, 0.125319, 0.125319, 0.125319, 0.125319, 0.125319, 0.08267, 0.08267, 0.082405, 0.117079, 0.106151, 0.107097, 0.110739, 0.052244, 0.439195, 0.081825, 0.083411, 0.083411]"
CCCn1nc(C(=O)[O-])c2c1-c1cc(C)ccc1SC2,"[-0.319894, -0.099625, -0.066925, 0.172757, -0.426781, -0.018481, 0.687603, -0.783353, -0.835043, -0.036929, 0.027689, 0.013687, -0.189506, 0.156635, -0.373334, -0.154997, -0.134204, 0.023467, -0.134125, -0.141995, 0.103939, 0.103939, 0.103939, 0.077129, 0.077129, 0.103136, 0.103136, 0.12068, 0.119239, 0.119239, 0.119239, 0.117497, 0.119962, 0.122578, 0.122578]"
Nc1ccc(F)c2c(Br)ncc(Br)c12,"[-0.691742, 0.260147, -0.183709, -0.200768, 0.237402, -0.154563, -0.106182, 0.254731, -0.128843, -0.37793, 0.02915, 0.035612, -0.071819, -0.019132, 0.342488, 0.342488, 0.147598, 0.162753, 0.122319]"
Fc1ccc(-c2nc(CCO)c([N+]([O-])=O)n2C)cc1,"[-0.165562, 0.30993, -0.220084, -0.087047, -0.029634, 0.292999, -0.512618, 0.232137, -0.227499, 0.150558, -0.641538, -0.028985, 0.589619, -0.454152, -0.448383, 0.025093, -0.230174, -0.080744, -0.225782, 0.153816, 0.13667, 0.119239, 0.113804, 0.047447, 0.049405, 0.441071, 0.135163, 0.130391, 0.133343, 0.132992, 0.158527]"
NC1=Nc2nc3ccccc3n2C(c2cc(Cl)cc(Cl)c2O)N1,"[-0.670444, 0.647746, -0.743962, 0.498414, -0.686368, 0.172201, -0.180851, -0.118777, -0.116044, -0.182565, 0.1043, -0.20772, 0.270631, -0.080563, -0.17495, 0.147186, -0.135531, -0.205917, 0.033012, -0.09297, 0.229104, -0.48135, -0.473139, 0.396965, 0.396965, 0.123993, 0.10308, 0.105721, 0.120276, 0.09055, 0.132275, 0.16173, 0.437441, 0.37956]"
CC([NH3+])(Cc1ccccc1I)C(=O)[O-],"[-0.413989, 0.214983, -0.458798, -0.255186, 0.084382, -0.066594, -0.106985, -0.082456, -0.106985, -0.066594, -0.073332, 0.647247, -0.771523, -0.764245, 0.138869, 0.138869, 0.138869, 0.365625, 0.365625, 0.365625, 0.112829, 0.112829, 0.123901, 0.119691, 0.11765, 0.119691]"
CCOC(=O)c1cnc(NC(=O)OC(C)(C)C)o1,"[-0.361758, 0.127686, -0.282585, 0.5711, -0.618925, -0.015592, 0.030014, -0.536656, 0.598414, -0.502997, 0.787568, -0.632221, -0.358504, 0.45736, -0.436069, -0.438562, -0.430239, -0.210418, 0.118542, 0.118542, 0.118542, 0.072161, 0.072161, 0.171762, 0.414702, 0.129553, 0.129553, 0.129553, 0.129553, 0.129553, 0.129553, 0.129553, 0.129553, 0.129553]"
CC(C)(C)c1c(OC2CC2)ccnc1S(N)(=O)=O,"[-0.39029, 0.257759, -0.39029, -0.39029, -0.05893, 0.267836, -0.194057, 0.14969, -0.266835, -0.266835, -0.264215, 0.13375, -0.369396, 0.013171, 1.275822, -0.842689, -0.67511, -0.67511, 0.111421, 0.111421, 0.111421, 0.111421, 0.111421, 0.111421, 0.111421, 0.111421, 0.111421, 0.090013, 0.130805, 0.130805, 0.130805, 0.130805, 0.157155, 0.107895, 0.402475, 0.402475]"
CCC(O)(C[NH+]1CCCCC1)C1Cc2ccccc2O1,"[-0.326849, -0.174922, 0.263616, -0.561593, -0.12793, 0.016874, -0.037956, -0.148708, -0.125326, -0.148708, -0.037956, 0.107093, -0.225102, 0.00214, -0.132203, -0.146614, -0.088201, -0.22723, 0.216721, -0.283576, 0.104772, 0.104772, 0.104772, 0.087337, 0.087337, 0.420256, 0.124774, 0.124774, 0.33764, 0.103484, 0.103484, 0.086825, 0.086825, 0.079241, 0.079241, 0.086825, 0.086825, 0.103484, 0.103484, 0.067899, 0.114922, 0.114922, 0.120018, 0.106132, 0.107936, 0.13845]"
Cc1oncc1C(=O)NCc1ccc(C(=O)c2cccs2)s1,"[-0.420235, 0.31651, -0.07843, -0.296783, 0.038923, -0.2435, 0.611428, -0.703552, -0.404406, -0.01171, 0.031679, -0.16072, -0.110823, -0.119607, 0.45492, -0.567962, -0.125896, -0.094009, -0.112382, -0.153696, 0.103361, 0.076313, 0.157874, 0.157874, 0.157874, 0.184075, 0.358457, 0.100367, 0.100367, 0.148141, 0.147117, 0.140417, 0.141115, 0.176899]"
CC(=O)N1CCC2(c3ccccc3)CCN(S(C)(=O)=O)CC12,"[-0.483287, 0.602437, -0.705387, -0.178208, -0.011121, -0.198155, 0.077008, 0.054499, -0.150766, -0.095135, -0.107549, -0.095135, -0.150766, -0.208213, -0.00938, -0.326442, 1.251213, -0.569437, -0.668447, -0.668447, -0.066515, 0.058706, 0.157204, 0.157204, 0.157204, 0.079509, 0.079509, 0.099416, 0.099416, 0.111261, 0.106412, 0.103481, 0.106412, 0.111261, 0.100845, 0.100845, 0.089734, 0.089734, 0.218399, 0.218399, 0.218399, 0.086408, 0.086408, 0.071069]"
N#Cc1cc(I)cc(C[NH3+])n1,"[-0.451092, 0.288478, 0.214556, -0.177953, 0.114251, -0.042673, -0.189445, 0.264165, -0.037606, -0.437636, -0.384049, 0.180711, 0.175267, 0.141935, 0.141935, 0.399719, 0.399719, 0.399719]"
Cn1ccnc(N2CCCCC2C2CCC[NH2+]2)c1=O,"[-0.236942, 0.035308, -0.080738, -0.025931, -0.377116, 0.20128, -0.177943, -0.040832, -0.14306, -0.103636, -0.186537, 0.054546, 0.107925, -0.183427, -0.147901, 0.004402, -0.222613, 0.393843, -0.637456, 0.132251, 0.132251, 0.132251, 0.150949, 0.115924, 0.079947, 0.079947, 0.078229, 0.078229, 0.072015, 0.072015, 0.091707, 0.091707, 0.057277, 0.086633, 0.096821, 0.096821, 0.092532, 0.092532, 0.103127, 0.103127, 0.36527, 0.36527]"
O=C1N[C@H](O)CNc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc21,"[-0.748812, 0.555584, -0.499061, 0.384637, -0.63781, -0.061374, -0.36422, 0.263697, -0.138171, 0.237374, -0.336786, 0.119527, 0.047868, -0.61039, 0.119527, -0.590924, 0.105336, -0.585705, 0.126945, -0.509, -0.124567, 0.353106, 0.040509, 0.460658, 0.101182, 0.101182, 0.313326, 0.08144, 0.083614, 0.07559, 0.07559, 0.415795, 0.083614, 0.440288, 0.065352, 0.420048, 0.135035]"
O=c1c(Cl)c(-c2c(O)[nH]n(-c3ccccc3)c2=O)c1=O,"[-0.487472, 0.290487, -0.00085, 0.019507, 0.033932, -0.284962, 0.49954, -0.453948, -0.311983, -0.08361, 0.166848, -0.189825, -0.07985, -0.121842, -0.07985, -0.189825, 0.47845, -0.567891, 0.329546, -0.441503, 0.497085, 0.39276, 0.127773, 0.110803, 0.108105, 0.110803, 0.127773]"
Cn1ncc2c1NC(=O)CC2c1cc2ccccc2[nH]c1=O,"[-0.256469, 0.155239, -0.469478, -0.029233, -0.150108, 0.207917, -0.409651, 0.643154, -0.676141, -0.303676, 0.045011, -0.081688, -0.097615, -0.007112, -0.121035, -0.125015, -0.065357, -0.205424, 0.213776, -0.378186, 0.534879, -0.704845, 0.137183, 0.137183, 0.137183, 0.136708, 0.376949, 0.138628, 0.138628, 0.075286, 0.130379, 0.122115, 0.11226, 0.114207, 0.137783, 0.386564]"
CCOC(OCC)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1,"[-0.362106, 0.127039, -0.344837, 0.260773, -0.344837, 0.127039, -0.362106, 0.270097, -0.473605, -0.100195, 0.501569, -0.631909, -0.177755, -0.204088, 0.597737, -0.645926, -0.119151, -0.212079, 0.272937, -0.316395, 0.115234, 0.115234, 0.115234, 0.054189, 0.054189, 0.065295, 0.054189, 0.054189, 0.115234, 0.115234, 0.115234, 0.125773, 0.125773, 0.125773, 0.13568, 0.13568, 0.13568, 0.379983]"
O=C1Oc2c(c(OC)c(OC)c(OC)c2)[C@H](c2c(C)cccc2)C1,"[-0.624891, 0.693952, -0.276457, 0.248109, -0.186337, 0.155641, -0.159403, -0.124409, -0.006025, -0.241128, -0.134128, 0.197155, -0.198119, -0.128739, -0.370439, 0.025656, 0.019624, 0.108722, -0.377315, -0.164131, -0.114131, -0.109315, -0.141748, -0.332379, 0.099533, 0.099533, 0.099533, 0.098276, 0.098276, 0.098276, 0.109372, 0.109372, 0.109372, 0.153737, 0.081175, 0.119705, 0.119705, 0.119705, 0.105093, 0.102066, 0.103858, 0.100542, 0.156553, 0.156553]"
CN(C)C(=O)c1cccc(O)c1NS(C)(=O)=O,"[-0.224711, -0.054738, -0.224711, 0.487496, -0.659383, -0.135757, -0.123942, -0.10183, -0.191067, 0.223418, -0.566834, 0.135651, -0.528864, 1.314521, -0.571702, -0.620611, -0.620611, 0.115275, 0.115275, 0.115275, 0.115275, 0.115275, 0.115275, 0.121055, 0.113465, 0.134044, 0.403929, 0.332194, 0.222445, 0.222445, 0.222445]"
O=C1CC=C(C2Nc3ccccc3N2Cc2ccccc2Cl)C=N1,"[-0.647586, 0.643722, -0.317858, 0.02859, -0.092642, 0.215938, -0.480729, 0.154178, -0.205461, -0.137086, -0.132685, -0.190412, 0.09136, -0.205678, -0.054953, 0.025019, -0.13117, -0.102283, -0.07978, -0.16494, 0.100132, -0.104139, 0.209196, -0.553749, 0.189106, 0.189106, 0.124677, 0.07773, 0.338744, 0.125113, 0.105165, 0.10293, 0.109502, 0.088654, 0.088654, 0.116606, 0.111544, 0.114934, 0.130219, 0.120332]"
Oc1cc2c(cc1)CCC([NH+](CC1CC1)CC1CC1)C2(C)C,"[-0.578769, 0.332935, -0.285706, 0.031765, 0.018722, -0.122377, -0.259485, -0.14831, -0.190212, 0.047361, -0.034176, -0.07413, -0.036147, -0.240921, -0.224514, -0.050127, -0.038413, -0.228914, -0.235935, 0.163303, -0.398177, -0.406228, 0.461956, 0.13034, 0.106848, 0.139458, 0.087641, 0.094056, 0.093206, 0.096323, 0.102057, 0.299787, 0.128684, 0.10902, 0.097099, 0.120019, 0.116033, 0.118302, 0.118308, 0.105165, 0.122603, 0.104285, 0.119318, 0.114132, 0.119657, 0.113581, 0.117714, 0.11986, 0.120382, 0.130665, 0.127117, 0.124836]"
O=C1N(O)c2n(C)nc(Cc3ccccc3)c2C[C@@H]1[NH3+],"[-0.520078, 0.465139, -0.012551, -0.446884, 0.09498, 0.186025, -0.250833, -0.485346, 0.176568, -0.21582, 0.113764, -0.154155, -0.093421, -0.112285, -0.094025, -0.158968, -0.138046, -0.175568, 0.082573, -0.461696, 0.444256, 0.13369, 0.120169, 0.137965, 0.111149, 0.112548, 0.11194, 0.106168, 0.104942, 0.104634, 0.10977, 0.107429, 0.119173, 0.153947, 0.401402, 0.40645, 0.414994]"
Clc1c(C[NH+]2CCCC2)cccc1O[C@]12CCC[N@H+](CC1)C2,"[-0.066202, -0.004944, 0.026833, -0.097366, 0.009241, -0.039444, -0.135723, -0.135723, -0.039444, -0.143207, -0.072104, -0.176442, 0.204162, -0.330443, 0.295133, -0.232005, -0.137666, -0.043771, 0.007474, -0.02583, -0.247148, -0.14762, 0.133951, 0.133951, 0.32572, 0.112459, 0.112459, 0.089564, 0.089564, 0.089564, 0.089564, 0.112459, 0.112459, 0.144767, 0.120906, 0.145632, 0.103109, 0.103109, 0.097922, 0.097922, 0.115182, 0.115182, 0.35497, 0.118997, 0.118997, 0.115321, 0.115321, 0.131593, 0.131593]"
O=S(=O)(C=Cc1ccccc1)NC[C@]1(O)CCc2ccccc2C1,"[-0.678748, 1.268803, -0.678748, -0.34656, 0.016759, 0.082318, -0.136422, -0.09484, -0.092947, -0.09484, -0.136422, -0.536469, -0.051292, 0.337688, -0.625947, -0.225307, -0.157042, 0.050498, -0.157913, -0.111678, -0.110922, -0.155847, 0.064293, -0.271356, 0.189804, 0.135558, 0.120655, 0.113909, 0.112397, 0.113909, 0.120655, 0.344992, 0.084177, 0.084177, 0.416859, 0.093419, 0.093419, 0.091272, 0.091272, 0.107485, 0.104295, 0.104295, 0.110697, 0.104848, 0.104848]"
COc1cc(-c2ccc3c(n2)CNC3=O)cnc1OC,"[-0.132573, -0.218922, 0.127368, -0.212224, -0.026493, 0.25003, -0.186535, -0.014077, -0.152381, 0.246714, -0.443937, -0.063196, -0.404275, 0.556793, -0.71073, 0.057863, -0.445427, 0.325911, -0.233203, -0.123612, 0.113775, 0.113775, 0.113775, 0.146615, 0.149544, 0.128767, 0.118309, 0.118309, 0.389556, 0.087127, 0.107784, 0.107784, 0.107784]"
Clc1c(N)cc(OC)c(C(=O)OCC[N+]23CCC(CC2)CC3)c1,"[-0.129656, -0.007151, 0.308396, -0.6275, -0.377749, 0.285477, -0.212978, -0.136354, -0.243261, 0.621268, -0.643311, -0.279802, 0.042816, -0.117431, 0.148438, -0.061117, -0.177463, 0.028063, -0.173368, -0.058492, -0.173245, -0.056431, -0.128293, 0.363489, 0.380727, 0.160467, 0.108719, 0.108401, 0.116598, 0.090679, 0.087911, 0.130542, 0.130663, 0.12025, 0.119872, 0.092733, 0.09498, 0.072857, 0.093188, 0.091647, 0.119953, 0.122922, 0.093926, 0.092351, 0.119777, 0.117008, 0.139484]"
c1cc(C[NH+]2CC[NH2+]CC2)c(-n2cnnc2)s1,"[-0.171811, -0.15349, -0.004813, -0.0994, 0.044597, -0.096579, -0.039068, -0.194396, -0.039068, -0.096579, 0.012478, -0.007925, 0.110105, -0.343718, -0.343718, 0.110105, 0.103152, 0.177065, 0.159788, 0.148401, 0.148401, 0.319578, 0.143549, 0.143549, 0.13745, 0.13745, 0.38063, 0.38063, 0.13745, 0.13745, 0.143549, 0.143549, 0.18582, 0.18582]"
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]"
O=C(NCCC(=[NH2+])N)c1n(C)c(NC(=O)C[NH+]=C(N)N)cc1,"[-0.70777, 0.55451, -0.390785, 0.037691, -0.296471, 0.602496, -0.626376, -0.618078, -0.055239, -0.010933, -0.235336, 0.252261, -0.42208, 0.567584, -0.592211, -0.130054, -0.408516, 0.672933, -0.711434, -0.7303, -0.295659, -0.202474, 0.37444, 0.106798, 0.069666, 0.152348, 0.127483, 0.409494, 0.416323, 0.316794, 0.417235, 0.131475, 0.13633, 0.134122, 0.363404, 0.149868, 0.138278, 0.370786, 0.421049, 0.410128, 0.383041, 0.420856, 0.143656, 0.152665]"
NC(=[NH2+])NCc1ccc(O)c(I)c1,"[-0.716251, 0.677232, -0.723082, -0.427671, -0.007774, 0.054209, -0.118833, -0.203574, 0.303037, -0.525176, -0.090047, -0.065485, -0.148418, 0.422809, 0.396132, 0.409002, 0.400287, 0.357165, 0.090532, 0.08892, 0.125173, 0.138708, 0.431229, 0.131875]"
COCC(O)C([NH3+])Cc1ccc(Br)cc1,"[-0.133026, -0.274396, -0.022329, 0.158588, -0.601398, 0.142398, -0.46382, -0.238229, 0.103051, -0.132931, -0.138524, 0.10783, -0.151207, -0.138524, -0.132931, 0.095342, 0.095342, 0.095342, 0.065857, 0.065857, 0.054477, 0.429809, 0.089693, 0.394699, 0.394699, 0.394699, 0.111713, 0.111713, 0.127336, 0.130767, 0.130767, 0.127336]"
COc1cc(Br)cc2cc(C(N)=O)c(=N)oc12,"[-0.12565, -0.21322, 0.18688, -0.250275, 0.124454, -0.12609, -0.197593, 0.016133, -0.027257, -0.191327, 0.637857, -0.686511, -0.691613, 0.516161, -0.829604, -0.232964, 0.136161, 0.113039, 0.113039, 0.113039, 0.15712, 0.153368, 0.169555, 0.395422, 0.395422, 0.344455]"
CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCCC1,"[-0.361074, 0.132974, -0.314115, 0.685946, -0.712034, -0.226397, 0.00239, -0.239017, 0.284169, -0.239017, 0.00239, -0.329513, 0.592606, -0.600758, 0.000872, -0.353007, -0.133655, 0.50703, -0.657333, -0.139539, -0.016851, -0.131315, -0.131315, -0.016851, 0.117209, 0.117209, 0.117209, 0.066995, 0.066995, 0.088514, 0.088514, 0.119609, 0.119609, 0.119609, 0.119609, 0.088514, 0.088514, 0.140101, 0.140101, 0.140101, 0.07808, 0.07808, 0.085671, 0.085671, 0.085671, 0.085671, 0.07808, 0.07808]"
COC(=O)c1csc(I)c1Br,"[-0.129418, -0.227203, 0.617272, -0.616373, -0.111598, -0.155134, 0.199571, -0.120885, 0.016469, 0.052734, -0.061457, 0.115602, 0.115602, 0.115602, 0.189217]"
CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1C(C)C,"[-0.362318, 0.119125, -0.279127, 0.632844, -0.590859, -0.332537, 0.625523, -0.608192, -0.429215, 0.472133, -0.624811, 0.164207, -0.173342, -0.117514, -0.111791, -0.172786, 0.096418, -0.154756, 0.120287, 0.078515, -0.366914, -0.366914, 0.120013, 0.120013, 0.120013, 0.079346, 0.079346, 0.182439, 0.407556, 0.124764, 0.108848, 0.109537, 0.118572, 0.074622, 0.060773, 0.112697, 0.112697, 0.112697, 0.112697, 0.112697, 0.112697]"
Fc1c(O[C@H](c2n3nc([NH+]=CN(C)C)nc3ncc2)C)cccc1,"[-0.145846, 0.193153, 0.141962, -0.271987, 0.18005, 0.184125, 0.092632, -0.416257, 0.491679, -0.317644, 0.23711, 0.090952, -0.254683, -0.261182, -0.600419, 0.45097, -0.456921, 0.176275, -0.246267, -0.401418, -0.199919, -0.100841, -0.094748, -0.217144, 0.091484, 0.379776, 0.171275, 0.139544, 0.155551, 0.137967, 0.155549, 0.150833, 0.1506, 0.126082, 0.165155, 0.130815, 0.132038, 0.137139, 0.150005, 0.113444, 0.113922, 0.14519]"
CC1=CC(C)=NC(=O)C1CNC(=O)C1=NC(c2ccccc2)OC1C,"[-0.396531, 0.25798, -0.324271, 0.473302, -0.431363, -0.625776, 0.623656, -0.638171, -0.195159, 0.044845, -0.368147, 0.516664, -0.632915, 0.115148, -0.39178, 0.279981, 0.013371, -0.137084, -0.091933, -0.103042, -0.091933, -0.137084, -0.394069, 0.203204, -0.39433, 0.136384, 0.136384, 0.136384, 0.150032, 0.151832, 0.151832, 0.151832, 0.181524, 0.094637, 0.094637, 0.356657, 0.072181, 0.114736, 0.110017, 0.10897, 0.110017, 0.114736, 0.065928, 0.128905, 0.128905, 0.128905]"
O=C(O[C@H]1[C@]2(C)[C@]3(CO)[C@H](O[C@@H]([C@]24OC4)[C@@H]1O)C=C(C)[C@@H](O)C3)C,"[-0.598109, 0.707348, -0.28466, 0.069914, 0.03685, -0.376475, 0.005763, 0.07353, -0.599326, 0.15719, -0.337593, 0.067879, 0.150656, -0.337057, -0.091559, 0.131804, -0.598822, -0.263464, 0.105741, -0.372289, 0.220072, -0.627497, -0.250504, -0.507329, 0.078036, 0.121229, 0.121229, 0.121229, 0.069944, 0.069944, 0.388339, 0.047026, 0.089309, 0.128261, 0.128261, 0.070761, 0.415337, 0.123345, 0.124651, 0.124651, 0.124651, 0.039674, 0.42967, 0.099058, 0.099058, 0.168092, 0.168092, 0.168092]"
C=Cc1cccc([C@H]2c3nc[nH]c3CC[N@@H+]2Cc2nccn2C(C)C)c1,"[-0.322629, -0.085113, 0.106376, -0.146911, -0.076761, -0.163483, 0.057657, 0.040425, 0.046788, -0.528678, 0.146818, -0.261635, 0.113117, -0.197698, -0.040724, -0.024583, -0.140271, 0.241436, -0.519119, -0.031926, -0.115503, -0.03863, 0.203237, -0.390788, -0.390788, -0.183415, 0.140105, 0.140105, 0.108036, 0.112275, 0.109999, 0.126942, 0.139014, 0.129066, 0.37737, 0.120608, 0.120608, 0.120851, 0.120851, 0.323709, 0.157678, 0.157678, 0.126457, 0.147689, 0.075939, 0.122984, 0.122984, 0.122984, 0.122984, 0.122984, 0.122984, 0.109915]"
CCSc1nnc(C(F)F)n1NC(=O)c1c(C)nn(C)c1C,"[-0.31686, -0.068962, -0.040675, 0.190206, -0.341451, -0.313614, 0.122278, 0.397319, -0.212996, -0.210343, 0.081365, -0.351357, 0.57456, -0.591251, -0.322197, 0.272409, -0.402545, -0.472033, 0.186564, -0.25157, 0.220233, -0.398154, 0.127832, 0.114612, 0.115309, 0.107891, 0.103478, 0.081866, 0.332603, 0.139719, 0.137985, 0.155355, 0.142243, 0.12926, 0.131673, 0.142626, 0.142565, 0.144057]"
CC1=CC(OC(=O)Cc2c(C)[nH]c3ccnn3c2=O)CC(C)(C)C1,"[-0.381699, 0.182162, -0.29513, 0.226927, -0.329402, 0.660316, -0.606252, -0.292002, -0.213825, 0.320981, -0.414712, -0.315944, 0.299176, -0.346871, 0.066858, -0.425053, 0.003498, 0.480833, -0.636619, -0.244852, 0.236887, -0.388066, -0.388066, -0.231488, 0.119236, 0.119236, 0.119236, 0.113867, 0.050946, 0.149979, 0.149979, 0.155554, 0.155554, 0.155554, 0.388008, 0.182662, 0.141883, 0.094635, 0.094635, 0.108577, 0.108577, 0.108577, 0.108577, 0.108577, 0.108577, 0.094958, 0.094958]"
Cc1ccc(S(=O)(=O)Nn2nnc3ccc(C)cc23)cc1,"[-0.386749, 0.201857, -0.150474, -0.063981, -0.14385, 1.181054, -0.604957, -0.604957, -0.484614, 0.224766, -0.167945, -0.313882, 0.109, -0.127651, -0.157872, 0.185158, -0.377103, -0.230206, 0.068331, -0.063981, -0.150474, 0.129803, 0.129803, 0.129803, 0.131623, 0.129547, 0.383541, 0.135276, 0.120723, 0.125373, 0.125373, 0.125373, 0.131123, 0.129547, 0.131623]"
FC(F)(F)c1cncc(OC2CC2)c1I,"[-0.247301, 0.76074, -0.247301, -0.247301, -0.177933, 0.077627, -0.353383, 0.003703, 0.208899, -0.253338, 0.157105, -0.265125, -0.265125, -0.017108, -0.004385, 0.120145, 0.129076, 0.093645, 0.13184, 0.13184, 0.13184, 0.13184]"
COc1ccnc(NS(C)(=O)=O)c1OC1CC1,"[-0.137117, -0.180004, 0.219997, -0.298795, 0.123667, -0.462848, 0.308389, -0.578188, 1.354266, -0.563982, -0.668137, -0.67198, 0.005065, -0.255509, 0.166645, -0.279615, -0.268042, 0.117954, 0.111076, 0.111013, 0.152595, 0.100585, 0.3617, 0.230135, 0.195838, 0.22298, 0.080163, 0.128097, 0.1198, 0.120683, 0.133568]"
O=C1O[C@H](C/C(=C/COc2c(O)c3oc(=O)ccc3cc2)C)CC1=C,"[-0.633077, 0.600612, -0.326424, 0.227996, -0.246901, 0.155976, -0.239112, 0.086386, -0.235182, 0.160751, 0.110913, -0.502831, 0.146258, -0.249594, 0.640574, -0.664509, -0.308803, 0.012394, -0.040419, -0.11327, -0.221163, -0.377509, -0.237862, 0.00159, -0.256485, 0.062395, 0.10504, 0.104212, 0.116733, 0.080517, 0.079367, 0.444177, 0.169946, 0.145402, 0.128304, 0.143997, 0.125828, 0.119501, 0.121945, 0.120742, 0.12399, 0.167071, 0.150521]"
Oc1c(-c2nc(N)c(C#N)c(C([NH3+])C(C)C)c2)cccc1,"[-0.506245, 0.311115, -0.115078, 0.307332, -0.521269, 0.4629, -0.656623, -0.204232, 0.338815, -0.537674, 0.091895, 0.099238, -0.466249, 0.071602, -0.378511, -0.373928, -0.283297, -0.098818, -0.147659, -0.054624, -0.256883, 0.456514, 0.388389, 0.386143, 0.103245, 0.412447, 0.407531, 0.38929, 0.068834, 0.104976, 0.122122, 0.120958, 0.119048, 0.110027, 0.118572, 0.138919, 0.105289, 0.111323, 0.111133, 0.143434]"
O=C1NC(OCC)=N[C@@]12c1c(cccc1)OC(C)(C)C2,"[-0.57102, 0.549112, -0.481465, 0.579856, -0.260463, 0.130896, -0.366342, -0.685676, 0.16909, -0.094709, 0.243921, -0.221387, -0.069468, -0.135974, -0.109639, -0.325458, 0.396092, -0.42948, -0.42948, -0.273243, 0.409988, 0.072652, 0.072652, 0.120966, 0.120966, 0.120966, 0.1343, 0.10784, 0.110863, 0.11595, 0.126114, 0.126114, 0.126114, 0.126114, 0.126114, 0.126114, 0.120505, 0.120505]"
Nc1cc(C(F)(F)F)c(C(N)C(=O)[O-])c(C(F)(F)F)c1,"[-0.701584, 0.322475, -0.20746, -0.155206, 0.768781, -0.249201, -0.249201, -0.249201, 0.049323, 0.018898, -0.740536, 0.672601, -0.813461, -0.826761, -0.155206, 0.768781, -0.249201, -0.249201, -0.249201, -0.20746, 0.365178, 0.365178, 0.142917, 0.085781, 0.300025, 0.300025, 0.142917]"
[S+](O)(c1c(OC)cc(-c2nc3c([nH]2)cncc3)cc1)C,"[0.741573, -0.544578, -0.198963, 0.291535, -0.184736, -0.139756, -0.25967, 0.077644, 0.358741, -0.570141, 0.194159, 0.098301, -0.311591, 0.033188, -0.439074, 0.07202, -0.204785, -0.143933, -0.055994, -0.487253, 0.496895, 0.122724, 0.116461, 0.118709, 0.168142, 0.39001, 0.114356, 0.096668, 0.144255, 0.140669, 0.14545, 0.216947, 0.195783, 0.206241]"
Cc1ncsc1Cc1cc2c(oc1=O)CCCC2=O,"[-0.381638, 0.230886, -0.445194, 0.025878, 0.049506, -0.062932, -0.160321, -0.0724, -0.029416, -0.206769, 0.354615, -0.234107, 0.580991, -0.595655, -0.239857, -0.096568, -0.269371, 0.515809, -0.583082, 0.131525, 0.131525, 0.131525, 0.162938, 0.123217, 0.123217, 0.116935, 0.134704, 0.134704, 0.088843, 0.088843, 0.125826, 0.125826]"
NC(=O)CSc1nc(SCC(N)=O)n(-c2ccccc2)n1,"[-0.667649, 0.676826, -0.720948, -0.306403, -0.035746, 0.264778, -0.507222, 0.21712, -0.025038, -0.303755, 0.674877, -0.683323, -0.712505, 0.104679, 0.119029, -0.162961, -0.074391, -0.090025, -0.074391, -0.162961, -0.34384, 0.372988, 0.372988, 0.168809, 0.168809, 0.173766, 0.173766, 0.372988, 0.372988, 0.142281, 0.118881, 0.114425, 0.118881, 0.142281]"
CCn1nc(C)cc1-c1nn2c(Cc3c(C)noc3C)nnc2s1,"[-0.35594, -0.001011, 0.171435, -0.423458, 0.271027, -0.385735, -0.309629, 0.049591, 0.128455, -0.207066, 0.043459, 0.281402, -0.191832, -0.142057, 0.258778, -0.379924, -0.394067, -0.091267, 0.267774, -0.407348, -0.341881, -0.374983, 0.195462, 0.087654, 0.116075, 0.116075, 0.116075, 0.087567, 0.087567, 0.13323, 0.13323, 0.13323, 0.177789, 0.142137, 0.142137, 0.139407, 0.139407, 0.139407, 0.149276, 0.149276, 0.149276]"
CCC(C)N(CC(=O)[O-])S(=O)(=O)c1cccnc1Cl,"[-0.321382, -0.132487, 0.181476, -0.385829, -0.306596, -0.172905, 0.704278, -0.855636, -0.766759, 1.151055, -0.626732, -0.626732, -0.20441, 0.000452, -0.13394, 0.147629, -0.402484, 0.310258, -0.098705, 0.104055, 0.104055, 0.104055, 0.080606, 0.080606, 0.05723, 0.12016, 0.12016, 0.12016, 0.124673, 0.124673, 0.137039, 0.145564, 0.116412]"
COc1ccc(OC)c(C(O)C(C)(C)C)c1OC,"[-0.132043, -0.217896, 0.116266, -0.188425, -0.241954, 0.213049, -0.215864, -0.125824, -0.182123, 0.201901, -0.63076, 0.200849, -0.379385, -0.379385, -0.379385, 0.115224, -0.187637, -0.137783, 0.10315, 0.10315, 0.10315, 0.131062, 0.128371, 0.102257, 0.102257, 0.102257, 0.05368, 0.372233, 0.105117, 0.105117, 0.105117, 0.105117, 0.105117, 0.105117, 0.105117, 0.105117, 0.105117, 0.101183, 0.101183, 0.101183]"
Cc1cc(-c2nn3c(-c4snnc4C)nnc3s2)on1,"[-0.399313, 0.311708, -0.284658, 0.174867, 0.110405, -0.200279, 0.067372, 0.241129, -0.130552, 0.206727, -0.217179, -0.18591, 0.247514, -0.394119, -0.257531, -0.335574, 0.19147, 0.134442, -0.04933, -0.310844, 0.149513, 0.149513, 0.149513, 0.210323, 0.140263, 0.140263, 0.140263]"
COc1cccc(CNc2[nH+]c3ccccc3n2C(C)C)c1O,"[-0.125206, -0.224167, 0.128217, -0.213635, -0.108269, -0.159778, -0.044284, 0.01122, -0.386785, 0.468501, -0.358802, 0.154318, -0.178142, -0.104911, -0.100781, -0.176771, 0.083246, -0.158713, 0.241734, -0.403046, -0.403046, 0.177539, -0.510046, 0.104851, 0.104851, 0.104851, 0.133073, 0.110541, 0.115046, 0.099522, 0.099522, 0.304985, 0.396219, 0.146684, 0.114644, 0.115893, 0.145082, 0.088195, 0.127873, 0.127873, 0.127873, 0.127873, 0.127873, 0.127873, 0.440408]"
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]"
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]"
C[NH+]1CCC(C2(O)c3ccc(Cl)cc3CCc3cccnc32)CC1,"[-0.244515, 0.029694, -0.031486, -0.187464, -0.053877, 0.242504, -0.617556, -0.037811, -0.08511, -0.182362, 0.165503, -0.152995, -0.227221, 0.095914, -0.154573, -0.164561, 0.046025, -0.094491, -0.141464, 0.093685, -0.399842, 0.112885, -0.187464, -0.031486, 0.140681, 0.140681, 0.140681, 0.340864, 0.11346, 0.11346, 0.102943, 0.102943, 0.077041, 0.391832, 0.115502, 0.139065, 0.130766, 0.095636, 0.095636, 0.095081, 0.095081, 0.12473, 0.128447, 0.090731, 0.102943, 0.102943, 0.11346, 0.11346]"
Clc1ccc([C@]2(O)Sc3c(cccc3)-n3c(=O)onc32)cc1,"[-0.144251, 0.164307, -0.154044, -0.09111, -0.005621, 0.248124, -0.541633, -0.095593, -0.017062, 0.15934, -0.164464, -0.082853, -0.088445, -0.119586, -0.202191, 0.667286, -0.571901, -0.146838, -0.260856, 0.203046, -0.09111, -0.154044, 0.143936, 0.113664, 0.454239, 0.140113, 0.121386, 0.120837, 0.137726, 0.113664, 0.143936]"
Cc1ccccc1[C@H]1N=C(c2ccccc2)N(C)C1=[NH2+],"[-0.385622, 0.118649, -0.159587, -0.088165, -0.105161, -0.131488, -0.012741, 0.018034, -0.500927, 0.331826, -0.01199, -0.114826, -0.089487, -0.078129, -0.089487, -0.114826, -0.077702, -0.236721, 0.421449, -0.551574, 0.129054, 0.129054, 0.129054, 0.114506, 0.110034, 0.112583, 0.112702, 0.161411, 0.128372, 0.118771, 0.115688, 0.118771, 0.128372, 0.143274, 0.143274, 0.143274, 0.410143, 0.410143]"
O=C(n1c(OC)cc2c1=C(C[NH3+])C1C(C=2)C(C)CCCC1)CCCC,"[-0.586825, 0.576698, -0.231705, 0.339527, -0.187295, -0.130526, -0.403955, 0.058042, 0.075426, -0.048684, 0.020622, -0.437075, -0.04122, -0.012779, -0.207201, 0.053309, -0.365864, -0.153669, -0.123309, -0.11547, -0.161031, -0.27958, -0.110191, -0.072045, -0.324643, 0.111079, 0.122884, 0.111326, 0.170868, 0.113602, 0.108026, 0.385078, 0.379541, 0.408734, 0.070915, 0.055498, 0.109657, 0.052754, 0.104393, 0.103262, 0.104954, 0.069554, 0.070001, 0.065659, 0.063757, 0.066118, 0.064097, 0.074457, 0.076152, 0.120414, 0.125163, 0.068482, 0.068727, 0.064692, 0.064101, 0.097207, 0.098771, 0.099518]"
Cc1noc(C)c1C[NH+](C)CC1=Nc2ccccc2S(=O)(=O)N1,"[-0.396454, 0.265076, -0.370194, -0.083333, 0.291364, -0.423672, -0.198336, -0.062756, 0.05638, -0.254834, -0.176086, 0.437051, -0.534628, 0.260843, -0.157747, -0.049508, -0.092784, -0.069593, -0.216154, 1.262316, -0.622217, -0.619375, -0.515455, 0.152982, 0.152907, 0.146876, 0.157479, 0.159264, 0.156555, 0.153555, 0.152528, 0.295652, 0.16854, 0.140658, 0.147985, 0.168781, 0.182826, 0.134943, 0.127578, 0.129729, 0.143681, 0.397574]"
CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,"[-0.432635, 0.457128, -0.432635, -0.432635, -0.356168, 0.697812, -0.66092, -0.2231, -0.044368, -0.051126, 0.00938, 0.107079, -0.539705, 0.0977, -0.086563, 0.039775, -0.052017, 0.126495, 0.126495, 0.126495, 0.126495, 0.126495, 0.126495, 0.126495, 0.126495, 0.126495, 0.102527, 0.102527, 0.106476, 0.106476, 0.150245, 0.098145, 0.098145]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)[C@H](O)C[C@H]3[C@@H](C)[C@@H](OCC)O4,"[-0.249616, -0.199873, 0.122463, 0.308429, -0.387481, 0.485865, -0.454313, -0.264601, -0.137514, -0.084793, -0.0245, -0.354756, 0.229076, -0.641478, -0.228328, -0.051148, -0.047126, -0.353041, 0.320171, -0.327525, 0.119069, -0.363795, -0.404023, 0.067798, 0.147026, 0.147026, 0.147026, 0.113555, 0.113555, 0.08887, 0.08887, 0.082142, 0.062703, 0.108268, 0.108268, 0.108268, 0.040714, 0.418344, 0.096022, 0.096022, 0.077594, 0.084098, 0.109432, 0.109432, 0.109432, 0.028348, 0.050028, 0.050028, 0.111989, 0.111989, 0.111989]"
Cc1nc(N2C(=O)CCC(C(=O)[O-])C2C)oc1C,"[-0.36567, 0.153609, -0.604286, 0.506356, -0.258006, 0.595402, -0.647803, -0.265104, -0.111157, -0.178049, 0.712774, -0.822169, -0.821618, 0.171521, -0.386332, -0.239815, 0.169031, -0.387564, 0.128074, 0.128074, 0.128074, 0.129509, 0.129509, 0.085516, 0.085516, 0.106905, 0.068491, 0.125867, 0.125867, 0.125867, 0.137204, 0.137204, 0.137204]"
[O-]C(=O)C(=C)[C@H]1CC2=C(C)C(=O)C[C@@]2(O)[C@@H](C)CC1,"[-0.830319, 0.708335, -0.821741, -0.015236, -0.380174, 0.034472, -0.188295, 0.054566, -0.040818, -0.345646, 0.491987, -0.591564, -0.381268, 0.293413, -0.661419, -0.019289, -0.36039, -0.149, -0.157322, 0.141846, 0.143375, 0.063798, 0.104197, 0.090905, 0.124119, 0.126701, 0.122972, 0.146736, 0.141327, 0.439509, 0.065127, 0.114623, 0.114761, 0.10866, 0.079254, 0.081446, 0.074563, 0.075788]"
COC(=O)c1ccc(NC(=O)[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1,"[-0.127835, -0.246516, 0.598324, -0.630386, -0.110001, -0.069484, -0.195561, 0.273926, -0.394497, 0.531529, -0.585131, 0.110498, -0.235278, -0.026355, -0.156222, -0.174917, 0.086469, -0.385565, 0.081835, -0.369982, 0.019208, -0.360494, -0.195561, -0.069484, 0.112203, 0.112203, 0.112203, 0.118937, 0.138601, 0.327491, 0.10048, 0.10048, 0.074297, 0.075999, 0.075999, 0.085017, 0.085017, 0.118486, 0.118486, 0.118486, 0.116519, 0.116519, 0.116519, 0.075001, 0.075001, 0.138601, 0.118937]"
O=C([O-])c1sccc1CSc1ccsc1,"[-0.834027, 0.699257, -0.780996, -0.205523, 0.070905, -0.170349, -0.165184, 0.104959, -0.166254, -0.163487, 0.056385, -0.158588, -0.183098, 0.107837, -0.226703, 0.164456, 0.129666, 0.123584, 0.123584, 0.135744, 0.165316, 0.172516]"
ICC(=O)Nc1cc(C(=O)NC(=O)N)ccc1,"[-0.06698, -0.294684, 0.625083, -0.692766, -0.400974, 0.241437, -0.201613, -0.041578, 0.60085, -0.626853, -0.514066, 0.801592, -0.741554, -0.740091, -0.133264, -0.060969, -0.174479, 0.176306, 0.176306, 0.367467, 0.147305, 0.378048, 0.405959, 0.405959, 0.136089, 0.11791, 0.10956]"
Cc1nc2ccccc2n1Cc1nnc2n1N=C(N)CS2,"[-0.434527, 0.404139, -0.63411, 0.16017, -0.169378, -0.115737, -0.102767, -0.174897, 0.082484, -0.087207, -0.090467, 0.223717, -0.36275, -0.4034, 0.167292, 0.10012, -0.436589, 0.466809, -0.621064, -0.268611, 0.001261, 0.144818, 0.144818, 0.144818, 0.123034, 0.105263, 0.110084, 0.109107, 0.139137, 0.139137, 0.388957, 0.388957, 0.17869, 0.17869]"
C[C@]12CCC[C@]([C@H](C#N)C(N)=O)(C1)NC(=O)[C@H]2C#N,"[-0.397203, 0.19687, -0.193206, -0.110267, -0.23155, 0.279866, -0.248326, 0.354752, -0.485996, 0.649376, -0.678545, -0.677651, -0.278265, -0.439305, 0.60044, -0.676898, -0.218541, 0.370036, -0.517583, 0.122499, 0.122499, 0.122499, 0.090732, 0.090732, 0.08235, 0.08235, 0.100822, 0.100822, 0.1948, 0.397597, 0.397597, 0.117777, 0.117777, 0.35249, 0.208652]"
C[NH2+]C1CCCc2nc(N3CCOCC3(C)C)sc21,"[-0.199696, -0.18531, 0.151807, -0.186648, -0.105368, -0.181261, 0.208141, -0.486477, 0.29599, -0.165343, -0.070588, 0.057129, -0.335097, -0.016164, 0.29521, -0.412088, -0.412088, -0.06187, -0.189462, 0.134199, 0.134199, 0.134199, 0.352317, 0.352317, 0.08922, 0.09889, 0.09889, 0.080993, 0.080993, 0.096875, 0.096875, 0.106675, 0.106675, 0.070255, 0.070255, 0.083409, 0.083409, 0.121424, 0.121424, 0.121424, 0.121424, 0.121424, 0.121424]"
O=C([O-])c1coc(C(c2ccccc2)c2ccccc2)n1,"[-0.810781, 0.691102, -0.825, -0.003174, 0.015675, -0.160315, 0.393717, -0.147195, 0.083944, -0.149497, -0.091879, -0.10848, -0.091879, -0.149497, 0.083944, -0.149497, -0.091879, -0.10848, -0.091879, -0.149497, -0.51714, 0.160735, 0.123149, 0.111278, 0.10828, 0.107785, 0.10828, 0.111278, 0.111278, 0.10828, 0.107785, 0.10828, 0.111278]"
CC(C)c1oc(-c2ccncc2)cc1C(=O)N1CC[NH2+]CC1,"[-0.353522, 0.057435, -0.35674, 0.216021, -0.167877, 0.157454, 0.076736, -0.182604, 0.113076, -0.452763, 0.108759, -0.179692, -0.234792, -0.19036, 0.528722, -0.684023, -0.142648, -0.059949, -0.026284, -0.197506, -0.029886, -0.051626, 0.112452, 0.108437, 0.114393, 0.073648, 0.109498, 0.116677, 0.113321, 0.134551, 0.094326, 0.094231, 0.140533, 0.176787, 0.098354, 0.111463, 0.120046, 0.121953, 0.382313, 0.378017, 0.125761, 0.119664, 0.096243, 0.109399]"
S1(=O)(=O)N[C@H](COCc2ccc(-c3ccccc3)cc2)COC1,"[1.22366, -0.661462, -0.661462, -0.576533, 0.117801, 0.007588, -0.275224, 0.017872, 0.06685, -0.145655, -0.139362, 0.054731, 0.060103, -0.147667, -0.094698, -0.111993, -0.094698, -0.147667, -0.139362, -0.145655, -0.008495, -0.258754, -0.159051, 0.370333, 0.068324, 0.075316, 0.075316, 0.069261, 0.069261, 0.112088, 0.109557, 0.108428, 0.105606, 0.106315, 0.105606, 0.108428, 0.109557, 0.112088, 0.083849, 0.083849, 0.172976, 0.172976]"
S(CC1OC(O)C(O)C1)CCC([NH3+])C([O-])=O,"[-0.201978, -0.205076, 0.238613, -0.412048, 0.361724, -0.655884, 0.184657, -0.644147, -0.275355, -0.1342, -0.169159, 0.067323, -0.451724, 0.671525, -0.803733, -0.788195, 0.115221, 0.119877, 0.053718, 0.042591, 0.455297, 0.062275, 0.42245, 0.118974, 0.109697, 0.109459, 0.114895, 0.111537, 0.091833, 0.11146, 0.395619, 0.390611, 0.392142]"
CCC([NH2+]CC(O)(c1ccccc1)c1ccccc1)C(=O)[O-],"[-0.323425, -0.12147, 0.023751, -0.210462, -0.102457, 0.258702, -0.589286, 0.002107, -0.136179, -0.09154, -0.106455, -0.09154, -0.136179, 0.002107, -0.136179, -0.09154, -0.106455, -0.09154, -0.136179, 0.674154, -0.793132, -0.784511, 0.107435, 0.107435, 0.107435, 0.092019, 0.092019, 0.111911, 0.33763, 0.33763, 0.13096, 0.13096, 0.423524, 0.114086, 0.109188, 0.107827, 0.109188, 0.114086, 0.114086, 0.109188, 0.107827, 0.109188, 0.114086]"
s1c([C@H]2SCC(=O)Nc3onc(C)c32)ccc1,"[0.051084, -0.006218, 0.005525, -0.109806, -0.319189, 0.639816, -0.64423, -0.443461, 0.337642, -0.098251, -0.376645, 0.268283, -0.384348, -0.223126, -0.162193, -0.113556, -0.183919, 0.128642, 0.182827, 0.182827, 0.408263, 0.143542, 0.143542, 0.143542, 0.137086, 0.128256, 0.164065]"
Cc1ccc(OCc2nc(C#N)c(N(C)C)o2)cc1,"[-0.371438, 0.125996, -0.138791, -0.232132, 0.254972, -0.273146, -0.034214, 0.37347, -0.460957, -0.05724, 0.325073, -0.563223, 0.30177, -0.027596, -0.221249, -0.221249, -0.226284, -0.232132, -0.138791, 0.114853, 0.114853, 0.114853, 0.113708, 0.131192, 0.119201, 0.119201, 0.124067, 0.124067, 0.124067, 0.124067, 0.124067, 0.124067, 0.131192, 0.113708]"
CC(C)(C)[NH2+]CC1(O)C2C[NH+]3CC[NH+](C2)CC1(C)C3,"[-0.431005, 0.399877, -0.431005, -0.431005, -0.262456, -0.119624, 0.229526, -0.572681, -0.09832, -0.082672, 0.026734, -0.077245, -0.077245, 0.026734, -0.082672, -0.118952, 0.078783, -0.404356, -0.118952, 0.137247, 0.137247, 0.137247, 0.137247, 0.137247, 0.137247, 0.137247, 0.137247, 0.137247, 0.342847, 0.342847, 0.124615, 0.124615, 0.431332, 0.151894, 0.134325, 0.134325, 0.352515, 0.139572, 0.139572, 0.139572, 0.139572, 0.352515, 0.134325, 0.134325, 0.141133, 0.141133, 0.142671, 0.142671, 0.142671, 0.141133, 0.141133]"
O=C([O-])CC1Sc2nc(-c3ccncc3)nn2C1=O,"[-0.799248, 0.746113, -0.83678, -0.30975, -0.091542, 0.019195, 0.265137, -0.491268, 0.329877, 0.06163, -0.148861, 0.106452, -0.414175, 0.106452, -0.148861, -0.34535, -0.011927, 0.53841, -0.487053, 0.139485, 0.139485, 0.16298, 0.129881, 0.104917, 0.104917, 0.129881]"
Cc1ccc2c(c1)[nH]c1c(N(C)CC3OCCO3)ncnc21,"[-0.378351, 0.180158, -0.195696, -0.095615, -0.101354, 0.206285, -0.271832, -0.315198, 0.005225, 0.288283, -0.082291, -0.231314, -0.147218, 0.345501, -0.366239, 0.040666, 0.040666, -0.366239, -0.507058, 0.251615, -0.526173, 0.16341, 0.120354, 0.120354, 0.120354, 0.112147, 0.108962, 0.138097, 0.342872, 0.120208, 0.120208, 0.120208, 0.100919, 0.100919, 0.047732, 0.077341, 0.077341, 0.077341, 0.077341, 0.080076]"
O=S(=O)(Oc1ccccn1)c1cc(Cl)ccc1Cl,"[-0.597029, 1.238424, -0.597029, -0.349593, 0.450948, -0.24494, -0.003571, -0.176151, 0.122838, -0.458195, -0.146596, -0.126818, 0.158084, -0.118098, -0.106921, -0.126627, 0.150338, -0.084648, 0.161433, 0.124636, 0.130457, 0.1012, 0.162777, 0.16462, 0.170461]"
CC1(c2ccc(Br)s2)CC(O)CC[NH2+]1,"[-0.43653, 0.294444, -0.07258, -0.126849, -0.161795, 0.008578, -0.052112, 0.062004, -0.281604, 0.271158, -0.653618, -0.2388, 0.023766, -0.268704, 0.145461, 0.145461, 0.145461, 0.146261, 0.15576, 0.120369, 0.120369, 0.035562, 0.443802, 0.114475, 0.114475, 0.111034, 0.111034, 0.361561, 0.361561]"
O=C1N([C@H](CN=[N+]=[N-])CC(C)C)CC[N@H+](Cc2ccccc2)CC1,"[-0.663646, 0.532569, -0.184138, 0.108064, -0.049686, -0.315345, 0.398874, -0.266873, -0.227825, 0.131065, -0.357983, -0.373124, -0.054377, -0.078046, -0.011405, -0.097332, 0.060671, -0.145931, -0.09318, -0.09901, -0.090838, -0.150325, -0.020051, -0.299632, 0.076505, 0.103045, 0.09306, 0.085689, 0.088618, 0.035374, 0.102786, 0.102718, 0.104453, 0.10694, 0.100525, 0.108696, 0.107253, 0.123273, 0.144269, 0.143569, 0.323718, 0.134025, 0.13569, 0.123081, 0.110893, 0.110503, 0.109694, 0.130382, 0.124675, 0.109593, 0.148318, 0.160158]"
CC(C)n1nccc1C(O)(C(=O)[O-])C(F)(F)F,"[-0.38734, 0.189207, -0.38734, 0.13517, -0.400946, -0.012072, -0.269887, 0.062627, -0.006896, -0.537428, 0.65031, -0.742552, -0.748291, 0.717399, -0.243267, -0.243267, -0.243267, 0.116161, 0.116161, 0.116161, 0.068883, 0.116161, 0.116161, 0.116161, 0.129935, 0.149431, 0.422623]"
COc1ccc(C2Sc3ccccc3N2S(C)(=O)=O)cc1,"[-0.127786, -0.251286, 0.266342, -0.225812, -0.10623, -0.007043, 0.090373, -0.103602, -0.015894, -0.135693, -0.117406, -0.100197, -0.193119, 0.165247, -0.339707, 1.279841, -0.5595, -0.622364, -0.622364, -0.10623, -0.225812, 0.106168, 0.106168, 0.106168, 0.132251, 0.117235, 0.102968, 0.126961, 0.107359, 0.10796, 0.132687, 0.220945, 0.220945, 0.220945, 0.117235, 0.132251]"
CCCn1nnnc1Cn1cc(S(=O)(=O)N(C)C)ccc1=O,"[-0.320195, -0.099236, -0.067031, 0.112745, -0.17908, -0.130012, -0.346444, 0.25094, -0.123761, -0.028657, 0.07187, -0.212558, 1.146119, -0.63588, -0.63588, -0.232746, -0.214705, -0.214705, 0.003234, -0.247076, 0.504445, -0.602772, 0.106838, 0.106838, 0.106838, 0.083338, 0.083338, 0.110075, 0.110075, 0.164357, 0.164357, 0.161767, 0.115464, 0.115464, 0.115464, 0.115464, 0.115464, 0.115464, 0.146214, 0.164563]"
CCOc1nn(Cc2ccc(Cl)cc2)c(=O)o1,"[-0.361217, 0.119382, -0.249918, 0.560541, -0.5086, -0.037833, -0.069998, 0.05906, -0.115192, -0.158052, 0.155843, -0.150575, -0.158052, -0.115192, 0.646351, -0.584047, -0.322583, 0.121944, 0.121944, 0.121944, 0.090371, 0.090371, 0.115497, 0.115497, 0.119404, 0.136853, 0.136853, 0.119404]"
O(c1c(OC)cc([C@@H](c2c(N)nc(N)nc2)C(C)C)cc1OC)C,"[-0.230709, 0.010978, 0.181787, -0.239371, -0.130079, -0.291544, 0.120298, -0.056221, -0.169215, 0.470186, -0.653391, -0.677911, 0.6262, -0.735058, -0.644632, 0.13426, 0.107756, -0.363178, -0.363178, -0.291544, 0.181787, -0.239371, -0.130079, -0.13688, 0.101307, 0.101307, 0.101307, 0.128582, 0.076782, 0.373629, 0.373629, 0.381184, 0.381184, 0.088841, 0.043616, 0.104119, 0.104119, 0.104119, 0.104119, 0.104119, 0.104119, 0.128582, 0.101307, 0.101307, 0.101307, 0.103509, 0.103509, 0.103509]"
CC1C(=O)N(C)c2ccc(C3(CC(=O)[O-])CC3)cc21,"[-0.332023, -0.079593, 0.510467, -0.654097, -0.106567, -0.203947, 0.109718, -0.191053, -0.145624, 0.038561, 0.140467, -0.323388, 0.754334, -0.840772, -0.845963, -0.255937, -0.255937, -0.174091, -0.005565, 0.11692, 0.11692, 0.11692, 0.121346, 0.119466, 0.119466, 0.119466, 0.122846, 0.112187, 0.105969, 0.105969, 0.115975, 0.115975, 0.115975, 0.115975, 0.119633]"
Cc1ccc(S(=O)(=O)N(C)c2nnc(C)s2)cc1,"[-0.388512, 0.213477, -0.154225, -0.05722, -0.143518, 1.152759, -0.606323, -0.606323, -0.289831, -0.187953, 0.279383, -0.325732, -0.319453, 0.27165, -0.403087, -0.001106, -0.05722, -0.154225, 0.131719, 0.131719, 0.131719, 0.136626, 0.138648, 0.122017, 0.122017, 0.122017, 0.155235, 0.155235, 0.155235, 0.138648, 0.136626]"
Cn1cc(C2NC(=O)c3sc4ccccc4c3N2)c(=O)n(C)c1=O,"[-0.225209, -0.047701, 0.070151, -0.248402, 0.31597, -0.469406, 0.579662, -0.728663, -0.292443, -0.008392, 0.031194, -0.138377, -0.07845, -0.111095, -0.109958, -0.03096, 0.217019, -0.387666, 0.512444, -0.623359, -0.162279, -0.208292, 0.586008, -0.642395, 0.132479, 0.132479, 0.132479, 0.141268, 0.071507, 0.367578, 0.130314, 0.115974, 0.113527, 0.130127, 0.35349, 0.126459, 0.126459, 0.126459]"
CC=Cc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)O2,"[-0.337927, 0.035559, -0.220473, 0.23761, -0.398812, 0.057125, 0.164664, -0.182129, -0.076246, -0.113876, -0.076246, -0.182129, 0.323886, -0.336169, 0.529549, -0.606035, -0.345117, 0.274288, -0.398979, -0.242586, 0.120276, 0.120276, 0.120276, 0.091867, 0.117753, 0.121432, 0.113838, 0.109904, 0.113838, 0.121432, 0.14542, 0.14542, 0.063649, 0.129555, 0.129555, 0.129555]"
NC(=O)n1c(C2CCCCC2)nn(-c2ccccc2)c1=O,"[-0.70382, 0.755361, -0.6655, -0.311654, 0.313342, -0.047452, -0.143597, -0.113876, -0.12424, -0.113876, -0.143597, -0.354026, -0.0206, 0.177378, -0.186846, -0.077032, -0.120002, -0.077032, -0.186846, 0.570363, -0.583297, 0.393209, 0.393209, 0.092612, 0.073631, 0.073631, 0.068089, 0.068089, 0.06671, 0.06671, 0.068089, 0.068089, 0.073631, 0.073631, 0.120148, 0.11421, 0.108805, 0.11421, 0.120148]"
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]"
Cc1nc(C(NS(=O)(=O)N(C)C)c2ccccc2F)no1,"[-0.45656, 0.508725, -0.545579, 0.293862, 0.100153, -0.588674, 1.26783, -0.614896, -0.614896, -0.233903, -0.215136, -0.215136, -0.071356, -0.104449, -0.114763, -0.058871, -0.229144, 0.257909, -0.152642, -0.293475, -0.105015, 0.172055, 0.172055, 0.172055, 0.111123, 0.353118, 0.11601, 0.11601, 0.11601, 0.11601, 0.11601, 0.11601, 0.123242, 0.116862, 0.118308, 0.151137]"
CC(C)C1CC([NH+]2CCCC(C(C)[NH3+])C2)CCO1,"[-0.360239, 0.063996, -0.360239, 0.170241, -0.276768, 0.123792, -0.046273, -0.038229, -0.143616, -0.17232, -0.07029, 0.22525, -0.407715, -0.49083, -0.076384, -0.240558, 0.072022, -0.344615, 0.104807, 0.104807, 0.104807, 0.054979, 0.104807, 0.104807, 0.104807, 0.041922, 0.112288, 0.112288, 0.098727, 0.332122, 0.11547, 0.11547, 0.096537, 0.096537, 0.090637, 0.090637, 0.100963, 0.079501, 0.130176, 0.130176, 0.130176, 0.401661, 0.401661, 0.401661, 0.123829, 0.123829, 0.113037, 0.113037, 0.068307, 0.068307]"
Cc1ccc(N2CC(C(=O)Nc3cc(C)c(Cl)cn3)CC2=O)cc1,"[-0.378262, 0.150157, -0.151375, -0.18318, 0.176353, -0.168391, -0.034446, -0.104974, 0.597719, -0.624269, -0.436094, 0.410397, -0.293749, 0.172563, -0.377513, 0.020945, -0.115507, 0.042082, -0.434355, -0.290955, 0.563017, -0.65973, -0.18318, -0.151375, 0.118959, 0.118959, 0.118959, 0.116172, 0.122874, 0.086523, 0.086523, 0.12523, 0.360577, 0.166862, 0.13242, 0.13242, 0.13242, 0.110771, 0.142704, 0.142704, 0.122874, 0.116172]"
O=C1CC(c2nc(-c3ccccc3)no2)C2(CCCC2)O1,"[-0.639452, 0.686939, -0.316171, -0.125089, 0.404825, -0.50522, 0.31888, 0.009823, -0.102354, -0.097547, -0.077445, -0.095628, -0.108706, -0.317899, -0.083223, 0.306573, -0.214916, -0.111893, -0.112615, -0.229013, -0.337483, 0.170816, 0.167728, 0.139993, 0.108041, 0.117658, 0.113288, 0.11799, 0.113505, 0.10542, 0.096446, 0.069167, 0.07364, 0.078576, 0.071234, 0.107676, 0.096435]"
CCOC(=O)C(C)(C#N)c1cc(OC)cc(OC)c1,"[-0.361325, 0.114084, -0.251527, 0.591074, -0.576654, 0.002812, -0.37778, 0.325356, -0.46892, 0.106026, -0.317724, 0.310183, -0.237821, -0.127427, -0.381764, 0.310183, -0.237821, -0.127427, -0.317724, 0.120163, 0.120163, 0.120163, 0.081628, 0.081628, 0.141125, 0.141125, 0.141125, 0.138526, 0.108853, 0.108853, 0.108853, 0.146911, 0.108853, 0.108853, 0.108853, 0.138526]"
CN(C)c1cc(CNS(=O)(=O)N2CCOC(C)(C)C2)cc[nH+]1,"[-0.231887, -0.033069, -0.239325, 0.346162, -0.294432, 0.18141, -0.006284, -0.525174, 1.26794, -0.642026, -0.635201, -0.308985, -0.059173, 0.051804, -0.378671, 0.372457, -0.427208, -0.438606, -0.112452, -0.247652, 0.115157, -0.261094, 0.126507, 0.137463, 0.120158, 0.124916, 0.122695, 0.148095, 0.173699, 0.1078, 0.092048, 0.362722, 0.079257, 0.096487, 0.09163, 0.071189, 0.129935, 0.13176, 0.12196, 0.135639, 0.131281, 0.115575, 0.109656, 0.081681, 0.158937, 0.159462, 0.375757]"
Cc1ccc(S(=O)(=O)CNc2ccccc2)cc1,"[-0.3862, 0.199428, -0.151228, -0.06867, -0.141552, 1.111788, -0.654575, -0.654575, -0.177679, -0.401137, 0.240667, -0.222829, -0.082727, -0.151446, -0.082727, -0.222829, -0.06867, -0.151228, 0.128735, 0.128735, 0.128735, 0.130701, 0.127257, 0.142835, 0.142835, 0.306261, 0.127513, 0.10694, 0.103231, 0.10694, 0.127513, 0.127257, 0.130701]"
CC(=O)Nc1nc2cc3sc(NC(C)=O)nc3cc2s1,"[-0.505112, 0.696765, -0.658814, -0.414759, 0.353169, -0.511975, 0.196583, -0.195834, -0.014931, -0.004603, 0.353169, -0.414759, 0.696765, -0.505112, -0.658814, -0.511975, 0.196583, -0.195834, -0.014931, -0.004603, 0.172371, 0.172371, 0.172371, 0.388288, 0.154111, 0.388288, 0.172371, 0.172371, 0.172371, 0.154111]"
O=C([O-])c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1,"[-0.834333, 0.718918, -0.830032, -0.175385, 0.020096, -0.385489, 0.127186, 0.011804, 0.125296, -0.068912, -0.223504, 0.196041, -0.104371, -0.22159, 0.124662, -0.072587, -0.055295, 0.138951, 0.173754, 0.172689, 0.1621]"
COCC1(C(=O)NC(Cn2ccnc2)C(C)(C)C)CC1,"[-0.139022, -0.269095, 0.040815, 0.000532, 0.551654, -0.702605, -0.412237, 0.080981, -0.100206, 0.029059, -0.119897, -0.041872, -0.534785, 0.10301, 0.220196, -0.388472, -0.388472, -0.388472, -0.22884, -0.22884, 0.093393, 0.093393, 0.093393, 0.057542, 0.057542, 0.32795, 0.051041, 0.112741, 0.112741, 0.157397, 0.128009, 0.128752, 0.112263, 0.112263, 0.112263, 0.112263, 0.112263, 0.112263, 0.112263, 0.112263, 0.112263, 0.123077, 0.123077, 0.123077, 0.123077]"
S=c1n(/C=C(/C#N)C(=O)N)c2c([nH]1)ccc([N+]([O-])=O)c2,"[-0.546562, 0.361009, -0.073406, 0.073287, -0.141419, 0.332524, -0.482649, 0.629143, -0.674749, -0.670345, 0.096354, 0.195408, -0.306346, -0.15349, -0.103718, 0.045347, 0.600655, -0.435859, -0.432649, -0.18317, 0.185007, 0.402405, 0.386851, 0.404981, 0.16577, 0.146965, 0.178659]"
Cn1nc(I)c2cccc(N)c12,"[-0.246034, 0.206566, -0.396121, 0.068573, -0.048669, -0.043745, -0.124159, -0.098186, -0.199017, 0.225388, -0.719366, 0.013688, 0.120063, 0.120063, 0.120063, 0.11238, 0.111755, 0.126363, 0.325197, 0.325197]"
Cc1cc(C)c(C)c(SCC(=O)C2C=CC=N2)c1C,"[-0.366897, 0.102647, -0.2147, 0.102647, -0.366897, 0.060178, -0.371873, -0.079109, -0.043625, -0.299937, 0.497845, -0.53484, 0.015475, -0.102081, -0.149169, 0.157861, -0.468113, 0.060178, -0.371873, 0.119253, 0.119253, 0.119253, 0.112072, 0.119253, 0.119253, 0.119253, 0.118315, 0.118315, 0.118315, 0.156543, 0.156543, 0.109335, 0.146515, 0.145631, 0.120232, 0.118315, 0.118315, 0.118315]"
CCOC(=O)C1C(O)CCN1C(=O)OC(C)(C)C,"[-0.366547, 0.126483, -0.294606, 0.583646, -0.599167, -0.070531, 0.263793, -0.65512, -0.214898, 0.005719, -0.238793, 0.700464, -0.674148, -0.353836, 0.454425, -0.431838, -0.431838, -0.431838, 0.119674, 0.119674, 0.119674, 0.073135, 0.073135, 0.108555, 0.063176, 0.458426, 0.105907, 0.105907, 0.074944, 0.074944, 0.12572, 0.12572, 0.12572, 0.12572, 0.12572, 0.12572, 0.12572, 0.12572, 0.12572]"
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)OC1OC=CC21O,"[-0.126675, -0.179088, 0.289197, -0.265358, 0.297526, -0.355349, 0.30598, -0.186064, 0.270787, -0.26409, -0.009936, -0.286556, 0.367616, -0.524779, -0.266689, 0.469488, -0.606125, -0.282157, -0.283203, 0.258461, -0.282582, 0.105929, -0.338443, 0.269697, -0.614398, 0.114016, 0.114016, 0.114016, 0.183021, 0.14564, 0.11633, 0.150771, 0.465901, 0.077471, 0.149651, 0.167786, 0.438194]"
[O-][N+](=O)c1c(NC)ccc(N(CCO)CCO)c1,"[-0.480945, 0.599681, -0.513053, -0.04772, 0.222347, -0.268284, -0.172834, -0.198462, -0.100231, 0.145104, -0.217475, -0.059377, 0.098241, -0.64092, -0.08852, 0.118933, -0.640598, -0.204531, 0.318652, 0.103225, 0.125294, 0.10014, 0.135359, 0.134744, 0.077004, 0.077931, 0.055363, 0.050932, 0.440287, 0.091683, 0.063743, 0.064134, 0.045836, 0.437788, 0.126525]"
CCOC=C1N=C2c3ccccc3CC3(CCCC3)[C@H]2C(=O)N1,"[-0.365731, 0.111769, -0.225203, -0.07683, 0.233281, -0.463483, 0.274069, -0.040276, -0.109846, -0.112596, -0.082514, -0.154823, 0.085634, -0.227597, 0.157319, -0.180617, -0.120452, -0.120452, -0.180617, -0.231938, 0.588662, -0.659623, -0.442145, 0.117055, 0.117055, 0.117055, 0.065305, 0.065305, 0.143276, 0.104473, 0.111808, 0.107786, 0.11588, 0.101737, 0.101737, 0.07673, 0.07673, 0.06448, 0.06448, 0.06448, 0.06448, 0.07673, 0.07673, 0.137687, 0.373012]"
CCOC(=O)C=C(N)N1CCN(c2ccccc2)CC1,"[-0.363735, 0.127121, -0.33577, 0.637473, -0.692934, -0.625413, 0.462884, -0.673333, -0.169189, -0.039221, -0.046876, -0.197491, 0.179901, -0.216359, -0.083322, -0.157015, -0.083322, -0.216359, -0.046876, -0.039221, 0.115413, 0.115413, 0.115413, 0.061824, 0.061824, 0.140708, 0.357596, 0.357596, 0.09303, 0.09303, 0.083008, 0.083008, 0.115315, 0.106923, 0.104647, 0.106923, 0.115315, 0.083008, 0.083008, 0.09303, 0.09303]"
O=c1n(-c2ccccc2)c(=O)n2n1C1/C=C\C3CC3C2C=C1,"[-0.560339, 0.580223, -0.261582, 0.226309, -0.193091, -0.077293, -0.112349, -0.077293, -0.193091, 0.570792, -0.576247, -0.170471, -0.179834, 0.141383, -0.198878, -0.082514, -0.03519, -0.248679, -0.076269, 0.132129, -0.145799, -0.143187, 0.128226, 0.112255, 0.110574, 0.112255, 0.128226, 0.09784, 0.104334, 0.104463, 0.095413, 0.122485, 0.122485, 0.094155, 0.091757, 0.127378, 0.129418]"
CC(C)CC([NH3+])CNS(=O)(=O)c1sccc1Br,"[-0.370476, 0.127992, -0.370476, -0.243668, 0.177434, -0.455785, -0.031239, -0.52742, 1.223217, -0.628512, -0.628512, -0.29489, 0.199158, -0.134178, -0.156673, 0.108414, -0.040792, 0.107388, 0.107388, 0.107388, 0.044806, 0.107388, 0.107388, 0.107388, 0.087536, 0.087536, 0.093852, 0.386786, 0.386786, 0.386786, 0.090534, 0.090534, 0.383444, 0.19793, 0.165548]"
O=C1c2c(cc(O)c(C(C)C)c2)[C@]2(O)[C@H]([C@](CO)(C)CCC2)C1,"[-0.612424, 0.503342, -0.120978, 0.03323, -0.262331, 0.303972, -0.525764, -0.063959, 0.101926, -0.357399, -0.357399, -0.102025, 0.28922, -0.611828, -0.096314, 0.123575, 0.071602, -0.628838, -0.394541, -0.191276, -0.107029, -0.230952, -0.294541, 0.140666, 0.441911, 0.060564, 0.108159, 0.108159, 0.108159, 0.108159, 0.108159, 0.108159, 0.107344, 0.40371, 0.077025, 0.059911, 0.059911, 0.424638, 0.118244, 0.118244, 0.118244, 0.082566, 0.082566, 0.076128, 0.076128, 0.092818, 0.092818, 0.124169, 0.124169]"
CC(C)(C)c1c(C#N)nnn1Cc1ccccc1F,"[-0.394904, 0.23835, -0.394904, -0.394904, 0.06439, 0.016606, 0.324324, -0.486171, -0.277033, -0.13576, 0.127437, -0.085919, -0.05102, -0.118993, -0.116706, -0.063714, -0.231232, 0.249648, -0.149807, 0.123795, 0.123795, 0.123795, 0.123795, 0.123795, 0.123795, 0.123795, 0.123795, 0.123795, 0.13126, 0.13126, 0.122179, 0.113778, 0.117159, 0.150516]"
S=C(N(Cc1ccncc1)CC)NCc1ccccc1,"[-0.748386, 0.401367, -0.130951, -0.066274, 0.138606, -0.196536, 0.109549, -0.454134, 0.118173, -0.193031, 0.014185, -0.356326, -0.337579, -0.00874, 0.068271, -0.1419, -0.096363, -0.100578, -0.096602, -0.146495, 0.125494, 0.093465, 0.136481, 0.094901, 0.093401, 0.119883, 0.099743, 0.091804, 0.11498, 0.123456, 0.117426, 0.29755, 0.077246, 0.079503, 0.11661, 0.108408, 0.105756, 0.108608, 0.119029]"
Ic1ccc(C(=NO)C[n+]2cscc2)cc1,"[-0.113613, 0.067092, -0.125611, -0.110164, 0.027021, 0.152227, -0.188128, -0.41485, -0.134813, 0.138879, -0.062745, 0.286185, -0.208521, -0.016338, -0.106446, -0.122885, 0.132969, 0.128222, 0.452078, 0.162087, 0.16038, 0.219377, 0.222624, 0.191123, 0.134156, 0.129694]"
CCOC(=O)c1sc(SC)c(C(C)O)c1C,"[-0.365318, 0.126969, -0.284325, 0.617601, -0.603525, -0.215873, 0.053376, -0.050374, -0.030355, -0.35663, -0.070766, 0.300143, -0.409348, -0.648955, 0.151516, -0.375073, 0.119113, 0.119113, 0.119113, 0.06958, 0.06958, 0.145792, 0.145792, 0.145792, 0.054254, 0.125438, 0.125438, 0.125438, 0.40274, 0.131251, 0.131251, 0.131251]"
Cc1nonc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1,"[-0.385265, 0.204868, -0.280072, 0.070761, -0.304857, 0.219316, -0.317195, -0.049603, 0.042574, -0.098372, -0.223354, 0.296596, -0.172048, -0.224781, -0.114563, 1.148483, -0.607331, -0.586655, -0.129661, -0.067748, -0.085073, -0.048389, -0.087357, -0.066719, 0.159187, 0.152236, 0.150099, 0.108209, 0.102051, 0.11538, 0.146927, 0.145854, 0.12574, 0.134932, 0.129778, 0.125512, 0.130187, 0.140352]"
Cc1nc(N2CCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.424682, 0.405965, -0.508609, 0.486419, -0.092777, -0.017286, -0.133864, -0.134335, -0.017149, -0.491748, 0.185749, -0.334732, 1.107319, -0.665037, -0.655089, -0.127659, -0.058243, -0.151495, 0.178906, -0.126961, -0.149704, -0.06112, 0.142852, 0.141508, 0.149487, 0.075822, 0.072739, 0.081975, 0.088135, 0.080856, 0.088928, 0.075641, 0.072442, 0.120025, 0.139085, 0.157473, 0.157868, 0.141292]"
CCc1ccc2c(C3CN(c4ncc(C)cn4)C3)ncn2c1,"[-0.318089, -0.114923, 0.065146, -0.144053, -0.14453, 0.049253, 0.086733, -0.034853, -0.044774, -0.217841, 0.484226, -0.506363, 0.103378, 0.042761, -0.367393, 0.103378, -0.506363, -0.044774, -0.509074, 0.055354, 0.041341, -0.090565, 0.102087, 0.102087, 0.102087, 0.083166, 0.083166, 0.119874, 0.13226, 0.092669, 0.08223, 0.08223, 0.106041, 0.122217, 0.122217, 0.122217, 0.106041, 0.08223, 0.08223, 0.14, 0.146978]"
[N]1C2=c3c(cccc3)=C([N][N][C]3NCCN3)C2=Nc2c1cccc2,"[-0.40858, 0.176406, -0.018149, 0.012431, -0.111004, -0.080157, -0.094279, -0.103533, 0.07017, -0.20914, -0.438131, 0.498503, -0.416957, 0.01802, 0.01802, -0.416957, 0.137667, -0.425201, 0.172487, 0.170235, -0.16663, -0.084051, -0.084051, -0.160787, 0.093083, 0.112238, 0.112238, 0.113991, 0.357098, 0.080169, 0.080169, 0.080169, 0.080169, 0.357098, 0.121811, 0.116811, 0.116811, 0.121811]"
CC(C)(C)c1nccc(NS(C)(=O)=O)c1OC1CC1,"[-0.377638, 0.224077, -0.377638, -0.377638, 0.134987, -0.439878, 0.101313, -0.260235, 0.217568, -0.527846, 1.335613, -0.577814, -0.646617, -0.646617, 0.069722, -0.261841, 0.165356, -0.277673, -0.277673, 0.106852, 0.106852, 0.106852, 0.106852, 0.106852, 0.106852, 0.106852, 0.106852, 0.106852, 0.090889, 0.13776, 0.353708, 0.226074, 0.226074, 0.226074, 0.083661, 0.12364, 0.12364, 0.12364, 0.12364]"
O=C1C(/C(=N/OCC=C)CCC)=C(NC)CC(C)(C)C1,"[-0.684875, 0.476106, -0.343314, 0.258213, -0.330575, -0.146902, 0.045331, -0.065962, -0.347391, -0.205776, -0.051399, -0.324894, 0.29465, -0.253652, -0.175633, -0.26118, 0.251465, -0.387653, -0.387653, -0.308111, 0.074568, 0.074568, 0.111122, 0.143054, 0.143054, 0.095865, 0.095865, 0.066435, 0.066435, 0.100109, 0.100109, 0.100109, 0.318549, 0.112093, 0.112093, 0.112093, 0.115241, 0.115241, 0.11065, 0.11065, 0.11065, 0.11065, 0.11065, 0.11065, 0.114351, 0.114351]"
CCn1c(=O)c(C#N)c2n(CC)c3cc(C)c(C)cc3n2c1=O,"[-0.356295, 0.047651, -0.232208, 0.529653, -0.618268, -0.316408, 0.359952, -0.551223, 0.29586, -0.056791, 0.028319, -0.355724, 0.086164, -0.234584, 0.114645, -0.367476, 0.105919, -0.364237, -0.222487, 0.110787, -0.176371, 0.628399, -0.577344, 0.118906, 0.118906, 0.118906, 0.089571, 0.089571, 0.103294, 0.103294, 0.121139, 0.121139, 0.121139, 0.146508, 0.122367, 0.122367, 0.122367, 0.122367, 0.122367, 0.122367, 0.135488]"
S(=O)(=O)(c1ccc(OCC#CC)cc1)CCS,"[1.136475, -0.673929, -0.673929, -0.168066, -0.045068, -0.220087, 0.300924, -0.262081, 0.120583, -0.226918, -0.01917, -0.289503, -0.220087, -0.045068, -0.309936, -0.064003, -0.298717, 0.131889, 0.153453, 0.108047, 0.108047, 0.141594, 0.141594, 0.141594, 0.153453, 0.131889, 0.167855, 0.167855, 0.107016, 0.107016, 0.197278]"
Cc1nnc(SCC2=CC(=O)Nc3ccccc3N2)s1,"[-0.403824, 0.264243, -0.317483, -0.279802, 0.10308, 0.011214, -0.231171, 0.33859, -0.474702, 0.626291, -0.725702, -0.415936, 0.154906, -0.196652, -0.099759, -0.115967, -0.186187, 0.132993, -0.33621, 0.050717, 0.156745, 0.156745, 0.156745, 0.146043, 0.146043, 0.149099, 0.345516, 0.140122, 0.111902, 0.111902, 0.142033, 0.338464]"
CC(=O)O[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)NC[C@@H]1CC[N@H+](C)C1)(C3)C2,"[-0.518133, 0.733539, -0.62557, -0.354411, 0.331608, -0.258819, 0.056134, -0.19854, 0.056134, -0.258819, -0.211825, 0.040996, 0.530227, -0.649296, -0.404915, -0.006745, -0.003815, -0.188507, -0.044066, 0.09302, -0.246571, -0.081119, -0.211825, -0.272351, 0.165554, 0.165554, 0.165554, 0.09829, 0.09829, 0.061478, 0.08076, 0.08076, 0.061478, 0.09829, 0.09829, 0.090265, 0.090265, 0.329052, 0.085759, 0.085759, 0.074503, 0.106342, 0.106342, 0.105576, 0.105576, 0.337897, 0.136175, 0.136175, 0.136175, 0.109066, 0.109066, 0.090265, 0.090265, 0.097423, 0.097423]"
Brc1ccc2c(c1)C[N+]1=C(CCC1)N2,"[-0.134934, 0.109131, -0.132751, -0.155003, 0.172231, 0.016661, -0.177724, -0.049767, -0.048965, 0.407484, -0.237604, -0.123496, -0.033404, -0.346183, 0.139667, 0.15494, 0.151471, 0.111453, 0.111453, 0.144594, 0.144594, 0.097406, 0.097406, 0.097095, 0.097095, 0.38715]"
CCOC(=O)Cc1nnc2c(NC(C)C)nc3nonc3n12,"[-0.375088, 0.127873, -0.300013, 0.679501, -0.603619, -0.382732, 0.347318, -0.32815, -0.25948, 0.166167, 0.356519, -0.331797, 0.263797, -0.390986, -0.393482, -0.500392, 0.265843, -0.322742, 0.081045, -0.242559, 0.194492, -0.072406, 0.127681, 0.120808, 0.115472, 0.082912, 0.070192, 0.190096, 0.190737, 0.348407, 0.052262, 0.123912, 0.116763, 0.124125, 0.120616, 0.114099, 0.122807]"
CCc1nnc(CC)n1-n1ccc2c(c(C)nc3nc(C)nn23)c1=O,"[-0.303723, -0.160504, 0.296629, -0.381694, -0.381694, 0.296629, -0.160504, -0.303723, -0.059102, -0.00993, 0.066364, -0.254059, 0.246314, -0.256458, 0.407415, -0.414414, -0.502144, 0.45738, -0.613424, 0.462759, -0.425451, -0.415475, 0.068144, 0.484232, -0.543772, 0.109911, 0.109911, 0.109911, 0.120321, 0.120321, 0.120321, 0.120321, 0.109911, 0.109911, 0.109911, 0.19144, 0.163359, 0.146201, 0.146201, 0.146201, 0.15535, 0.15535, 0.15535]"
Cc1nn(C)c(C)c1CC(=O)Nc1cccc(C#Cc2cccs2)c1,"[-0.377498, 0.198349, -0.537892, 0.171043, -0.245457, 0.128169, -0.377891, -0.124007, -0.275207, 0.621473, -0.686846, -0.449309, 0.232914, -0.183697, -0.071596, -0.144573, 0.14258, -0.118979, -0.12818, 0.058744, -0.155867, -0.117953, -0.178082, 0.06338, -0.214843, 0.129948, 0.129948, 0.129948, 0.125933, 0.125933, 0.125933, 0.135083, 0.135083, 0.135083, 0.134859, 0.134859, 0.363548, 0.135332, 0.117225, 0.122217, 0.144242, 0.137006, 0.167567, 0.141478]"
C=C=C(CO)[S@](=O)c1cccc(C(F)(F)F)c1,"[-0.335714, 0.06593, -0.144377, 0.133727, -0.626284, 0.577376, -0.688963, -0.035284, -0.078117, -0.070636, -0.073828, -0.11923, 0.755761, -0.252902, -0.252902, -0.252902, -0.110341, 0.187705, 0.187705, 0.074181, 0.074181, 0.444027, 0.130535, 0.132546, 0.138062, 0.139743]"
CC(=O)NC(c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl,"[-0.49155, 0.673243, -0.681559, -0.434374, 0.10747, -0.315217, 0.273347, -0.412265, -0.218515, -0.308533, 0.497144, -0.726841, 0.259306, -0.114569, -0.114569, -0.114569, 0.162364, 0.162364, 0.162364, 0.309569, 0.108215, 0.149182, 0.149182, 0.149182, 0.384097, 0.385532]"
CC(C)(C)OC(=O)N1CC2CC1CC2(O)C(F)(F)F,"[-0.431209, 0.453964, -0.431209, -0.431209, -0.34792, 0.702268, -0.677261, -0.294098, -0.040293, -0.075992, -0.213147, 0.137919, -0.263085, 0.162485, -0.588898, 0.680337, -0.246122, -0.246122, -0.246122, 0.125529, 0.125529, 0.125529, 0.125529, 0.125529, 0.125529, 0.125529, 0.125529, 0.125529, 0.091562, 0.091562, 0.10793, 0.109682, 0.109682, 0.076991, 0.117932, 0.117932, 0.442677]"
Clc1ccc(C(=O)C(n2c3c(n(C)c2=O)cccc3)=C)cc1,"[-0.139755, 0.167912, -0.154565, -0.086238, -0.053585, 0.41009, -0.513251, 0.101414, -0.217117, 0.086781, 0.092825, -0.12369, -0.197719, 0.570236, -0.647464, -0.171687, -0.096984, -0.102334, -0.163306, -0.283804, -0.072811, -0.149337, 0.147941, 0.123616, 0.115582, 0.125218, 0.124131, 0.133078, 0.109491, 0.111948, 0.133098, 0.181298, 0.172285, 0.12595, 0.140754]"
[O-][N+](=O)c1cc(/C=C/C(=O)NN2CC[NH+](C)CC2)ccc1,"[-0.422807, 0.600127, -0.424503, 0.051352, -0.15476, 0.109177, -0.053801, -0.257775, 0.563434, -0.697157, -0.336065, -0.085217, -0.089492, -0.060749, 0.043499, -0.244166, -0.062185, -0.091153, -0.093542, -0.077653, -0.110367, 0.149036, 0.121797, 0.155028, 0.358266, 0.116292, 0.102949, 0.133831, 0.11712, 0.340104, 0.140706, 0.143342, 0.148928, 0.133951, 0.116576, 0.09608, 0.109854, 0.13381, 0.133293, 0.142842]"
O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21,"[-0.718867, 0.585332, -0.470162, 0.307675, -0.160023, 0.282064, -0.151021, -0.239759, -0.029016, -0.190128, 0.149908, -0.111494, -0.446319, 0.261321, -0.22046, -0.050014, -0.155965, -0.072343, -0.192004, 0.355338, 0.033982, 0.154229, 0.127662, 0.138265, 0.349066, 0.132009, 0.110141, 0.109804, 0.110777]"
Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)NC1CCCC1)n2C,"[-0.371351, 0.136891, -0.160798, -0.183869, 0.098684, -0.068938, -0.197423, 0.023112, -0.148487, -0.019449, -0.122023, -0.267862, 0.554401, -0.677591, -0.090409, 0.546671, -0.671445, -0.425129, 0.195374, -0.176854, -0.11184, -0.117963, -0.185003, 0.025984, -0.226258, 0.116031, 0.116031, 0.116031, 0.112727, 0.122021, 0.110895, 0.077051, 0.077051, 0.089172, 0.089172, 0.126385, 0.126385, 0.344334, 0.055575, 0.081429, 0.081429, 0.066096, 0.066096, 0.066096, 0.066096, 0.081429, 0.081429, 0.124206, 0.124206, 0.124206]"
CC(c1ccccc1)n1nnnc1N1CC(c2ccncc2)C1,"[-0.379436, 0.119696, 0.03746, -0.139574, -0.091188, -0.102215, -0.091188, -0.139574, 0.007349, -0.164872, -0.145548, -0.442553, 0.356366, -0.180679, -0.050056, -0.04377, 0.136486, -0.202118, 0.11169, -0.449778, 0.11169, -0.202118, -0.050056, 0.127256, 0.127256, 0.127256, 0.094631, 0.110198, 0.108608, 0.108338, 0.108608, 0.110198, 0.098572, 0.098572, 0.108084, 0.139099, 0.095532, 0.095532, 0.139099, 0.098572, 0.098572]"
Cc1cc(C)c(-n2c(C)nc(C)c2CC(=O)[O-])c(C)c1,"[-0.375492, 0.178088, -0.238683, 0.110913, -0.370047, 0.017583, -0.091088, 0.353469, -0.422214, -0.65782, 0.162749, -0.368423, 0.054745, -0.310719, 0.739182, -0.8385, -0.802881, 0.110913, -0.370047, -0.238683, 0.119649, 0.119649, 0.119649, 0.117555, 0.121581, 0.121581, 0.121581, 0.142084, 0.142084, 0.142084, 0.121726, 0.121726, 0.121726, 0.120985, 0.120985, 0.121581, 0.121581, 0.121581, 0.117555]"
COCC(C)NC(=O)C1([NH+](C)C)CCc2ccccc21,"[-0.133899, -0.303059, 0.013444, 0.194328, -0.393095, -0.406518, 0.499519, -0.609386, 0.060613, 0.045779, -0.2427, -0.2427, -0.206073, -0.160859, 0.083256, -0.14451, -0.086054, -0.098816, -0.126355, -0.04818, 0.093806, 0.093806, 0.093806, 0.066848, 0.066848, 0.063989, 0.122795, 0.122795, 0.122795, 0.329466, 0.322352, 0.147372, 0.147372, 0.147372, 0.147372, 0.147372, 0.147372, 0.119541, 0.119541, 0.10369, 0.10369, 0.118884, 0.110383, 0.113265, 0.132734]"
S(=O)(=O)(N1[C@@H](c2c(OC)cccc2)SCC1)C,"[1.255311, -0.650942, -0.650942, -0.325106, 0.100866, -0.079615, 0.21816, -0.203888, -0.126244, -0.237071, -0.071646, -0.135394, -0.120823, -0.184931, -0.154575, -0.00124, -0.562939, 0.075204, 0.104642, 0.104642, 0.104642, 0.127701, 0.109116, 0.109425, 0.109866, 0.121832, 0.121832, 0.09593, 0.09593, 0.216753, 0.216753, 0.216753]"
COc1ccc(-c2nc3c(s2)C(NS(C)(=O)=O)CCC3)cc1,"[-0.131623, -0.24129, 0.273837, -0.225585, -0.087748, -0.007056, 0.173282, -0.484246, 0.193662, -0.111406, 0.017238, 0.183435, -0.582874, 1.327363, -0.567557, -0.688557, -0.688557, -0.195312, -0.112638, -0.179278, -0.087748, -0.225585, 0.108113, 0.108113, 0.108113, 0.136554, 0.113892, 0.073585, 0.372775, 0.211445, 0.211445, 0.211445, 0.095513, 0.095513, 0.080195, 0.080195, 0.095449, 0.095449, 0.113892, 0.136554]"
S1SC(CNC(=O)Nc2c(O)cccc2)=CC=C1CO,"[-0.07225, -0.069556, 0.021606, 0.007499, -0.456785, 0.69065, -0.690213, -0.455944, 0.128781, 0.233497, -0.533169, -0.247593, -0.108362, -0.138622, -0.196059, -0.141808, -0.155612, 0.012683, 0.096068, -0.604422, 0.092212, 0.092212, 0.355882, 0.357227, 0.460232, 0.137117, 0.105685, 0.106925, 0.122009, 0.129789, 0.121917, 0.081181, 0.081181, 0.436043]"
CCC(O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2,"[-0.317785, -0.153025, 0.225445, -0.620423, 0.032946, -0.248606, 0.126497, -0.088761, 0.463028, -0.698489, -0.036442, -0.359187, -0.061294, 0.017395, -0.120981, 0.032324, -0.138341, -0.092114, -0.06951, -0.171412, 0.201869, -0.435029, 0.167331, 0.101647, 0.101647, 0.101647, 0.089669, 0.089669, 0.062949, 0.411794, 0.138913, 0.12525, 0.12525, 0.12525, 0.124894, 0.124894, 0.149641, 0.122366, 0.115166, 0.113357, 0.12056]"
COc1ccc(C(C[NH3+])(OC)OC)cc1C(C)(C)C,"[-0.138231, -0.174111, 0.219165, -0.237975, -0.094676, -0.079972, 0.371769, -0.067758, -0.410119, -0.320595, -0.119541, -0.320595, -0.119541, -0.156391, -0.043709, 0.253435, -0.38711, -0.38711, -0.38711, 0.104507, 0.104507, 0.104507, 0.125935, 0.116813, 0.117975, 0.117975, 0.389161, 0.389161, 0.389161, 0.095987, 0.095987, 0.095987, 0.095987, 0.095987, 0.095987, 0.102007, 0.106949, 0.106949, 0.106949, 0.106949, 0.106949, 0.106949, 0.106949, 0.106949, 0.106949]"
S(C1=N[C@@](CCC#N)(C)C(=O)N1c1ccccc1)CCC#N,"[-0.029837, 0.301813, -0.549706, 0.207321, -0.171612, -0.17782, 0.401431, -0.566694, -0.395221, 0.491206, -0.538864, -0.217663, 0.172906, -0.170582, -0.076426, -0.09435, -0.076426, -0.170582, -0.12053, -0.178126, 0.399023, -0.552844, 0.110881, 0.110881, 0.146968, 0.146968, 0.137132, 0.137132, 0.137132, 0.131938, 0.116434, 0.11099, 0.116434, 0.131938, 0.120511, 0.120511, 0.168866, 0.168866]"
C[C@]12C[NH2+]C[C@](C)(C[N@@H+](Cc3cccc(Br)c3)C1)C2,"[-0.391349, 0.161976, -0.081018, -0.173327, -0.078742, 0.16121, -0.388107, -0.121389, 0.015505, -0.10781, 0.087026, -0.14818, -0.061582, -0.141183, 0.122485, -0.139463, -0.19744, -0.11502, -0.273874, 0.124395, 0.124395, 0.124395, 0.122442, 0.122442, 0.363194, 0.363194, 0.122442, 0.122442, 0.124395, 0.124395, 0.124395, 0.135067, 0.135067, 0.32417, 0.138087, 0.138087, 0.127905, 0.119261, 0.133901, 0.156019, 0.135067, 0.135067, 0.11503, 0.11503]"
COc1c(Cl)cc(Cl)cc1C1CCCC([NH3+])C1,"[-0.126807, -0.269268, 0.12827, 0.071844, -0.096743, -0.226518, 0.168643, -0.133805, -0.213041, 0.022611, 0.012929, -0.152204, -0.121386, -0.19543, 0.204617, -0.487346, -0.229928, 0.102333, 0.102333, 0.102333, 0.159681, 0.140515, 0.065354, 0.078056, 0.078056, 0.077609, 0.077609, 0.095736, 0.095736, 0.070453, 0.399175, 0.399175, 0.399175, 0.100117, 0.100117]"
CC(C(=O)NC(C)(C)C)[NH+]1CCC(C(=O)NCc2ccco2)CC1,"[-0.386957, 0.034773, 0.541689, -0.667148, -0.43564, 0.402366, -0.42217, -0.42217, -0.42217, -0.027946, -0.042198, -0.166182, -0.113089, 0.565717, -0.673517, -0.392689, -0.030072, 0.187575, -0.269167, -0.206006, 0.006487, -0.185701, -0.166182, -0.042198, 0.141915, 0.141915, 0.141915, 0.112621, 0.345037, 0.12539, 0.12539, 0.12539, 0.12539, 0.12539, 0.12539, 0.12539, 0.12539, 0.12539, 0.325037, 0.12052, 0.12052, 0.104631, 0.104631, 0.109829, 0.348645, 0.100851, 0.100851, 0.159686, 0.148349, 0.126836, 0.104631, 0.104631, 0.12052, 0.12052]"
CC1(c2cccc(Br)c2O)CCC[NH2+]1,"[-0.411463, 0.292746, -0.101891, -0.12249, -0.111938, -0.11819, -0.031604, -0.101673, 0.250075, -0.460368, -0.212859, -0.151189, 0.003797, -0.249631, 0.135238, 0.120493, 0.133105, 0.125925, 0.117219, 0.132499, 0.42251, 0.117673, 0.099393, 0.106871, 0.087197, 0.105953, 0.108631, 0.349462, 0.364509]"
O=C1c2c(cc(O)cc2O)O[C@@H](C2=CC(=O)C(OC)=CC2=O)C1,"[-0.614143, 0.52005, -0.335621, 0.318727, -0.413141, 0.421093, -0.539934, -0.458641, 0.406236, -0.527514, -0.258848, 0.18914, -0.008304, -0.207358, 0.422561, -0.464386, 0.204375, -0.166921, -0.135313, -0.370534, 0.471014, -0.506407, -0.33248, 0.167416, 0.483279, 0.18677, 0.480844, 0.082008, 0.158685, 0.122576, 0.122576, 0.122576, 0.169084, 0.145267, 0.145267]"
Cc1nc2sc(CCC3CCCCC3)nn2c1C(=O)[O-],"[-0.379839, 0.242353, -0.569981, 0.2053, 0.033142, 0.205714, -0.191051, -0.154585, 0.0367, -0.158833, -0.123419, -0.125477, -0.123419, -0.158833, -0.30629, 0.131904, -0.150716, 0.70402, -0.799879, -0.820964, 0.130096, 0.130096, 0.130096, 0.119069, 0.119069, 0.078129, 0.078129, 0.051487, 0.070789, 0.070789, 0.064123, 0.064123, 0.064164, 0.064164, 0.064123, 0.064123, 0.070789, 0.070789]"
S1[C@@H](COc2c(OC)cccc2)N(C(=O)C)CC1,"[-0.186631, 0.070071, -0.004307, -0.253926, 0.152381, 0.156977, -0.234717, -0.125891, -0.224753, -0.113237, -0.109744, -0.224533, -0.17925, 0.614052, -0.695882, -0.488573, -0.003071, -0.144194, 0.11548, 0.086829, 0.086829, 0.106164, 0.106164, 0.106164, 0.124927, 0.109565, 0.109565, 0.134548, 0.163637, 0.163637, 0.163637, 0.093508, 0.093508, 0.115534, 0.115534]"
CC(C)(C)c1cc(OC2CC2)cc(NS(C)(=O)=O)n1,"[-0.378453, 0.204968, -0.378453, -0.378453, 0.2687, -0.364239, 0.342244, -0.266564, 0.166164, -0.268302, -0.268302, -0.393264, 0.430222, -0.577034, 1.340581, -0.573733, -0.65964, -0.65964, -0.501482, 0.10934, 0.10934, 0.10934, 0.10934, 0.10934, 0.10934, 0.10934, 0.10934, 0.10934, 0.135, 0.080928, 0.129123, 0.129123, 0.129123, 0.129123, 0.154647, 0.371578, 0.22399, 0.22399, 0.22399]"
CC(C)(C)n1ncc(Br)c1C(F)(F)F,"[-0.417603, 0.337054, -0.417603, -0.417603, 0.134948, -0.279312, -0.064662, -0.001379, -0.058957, -0.156849, 0.765589, -0.24427, -0.24427, -0.24427, 0.127455, 0.127455, 0.127455, 0.127455, 0.127455, 0.127455, 0.127455, 0.127455, 0.127455, 0.162093]"
Cc1n[nH]c(C)c1C=C1CCn2c1nc1cc(Cl)ccc1c2=O,"[-0.38298, 0.22061, -0.468932, -0.142281, 0.218844, -0.396584, -0.150037, -0.080237, -0.016451, -0.174355, -0.00976, -0.13696, 0.339419, -0.522991, 0.265203, -0.238746, 0.188086, -0.125738, -0.169759, -0.051296, -0.149237, 0.517161, -0.647262, 0.13163, 0.13163, 0.13163, 0.362973, 0.137196, 0.137196, 0.137196, 0.105291, 0.108889, 0.108889, 0.099608, 0.099608, 0.153287, 0.14466, 0.124601]"
CCCc1c(C(=O)[O-])cnn1-c1nc(C)c(C)c(=O)[nH]1,"[-0.323912, -0.061614, -0.200611, 0.19354, -0.230911, 0.724286, -0.808072, -0.835946, 0.032684, -0.341118, 0.023583, 0.478862, -0.483498, 0.32042, -0.397745, -0.139222, -0.328936, 0.557931, -0.685085, -0.410427, 0.102074, 0.10086, 0.100615, 0.067278, 0.068604, 0.099136, 0.093763, 0.140071, 0.13826, 0.139776, 0.139349, 0.120298, 0.121668, 0.114826, 0.369213]"
Cn1cccc1C(c1cccs1)[NH+]1CC[NH2+]CC1,"[-0.245036, 0.076865, -0.112343, -0.216355, -0.248655, 0.0272, 0.031413, -0.05619, -0.14752, -0.118614, -0.177915, 0.070387, -0.034733, -0.081075, -0.036617, -0.187471, -0.036617, -0.081075, 0.128748, 0.128748, 0.128748, 0.129654, 0.132769, 0.149721, 0.138434, 0.149685, 0.134484, 0.166858, 0.315179, 0.141043, 0.141043, 0.139831, 0.139831, 0.373914, 0.373914, 0.139831, 0.139831, 0.141043, 0.141043]"
C=CC[C@H](c1ccco1)N(C(C)=O)c1ccccc1,"[-0.359647, -0.019343, -0.18222, 0.068245, 0.157093, -0.221144, -0.203736, 0.019198, -0.17866, -0.240698, 0.621532, -0.484939, -0.693114, 0.165985, -0.158928, -0.084809, -0.095767, -0.084809, -0.158928, 0.139126, 0.139126, 0.087987, 0.099352, 0.099352, 0.089736, 0.153169, 0.148951, 0.127111, 0.157505, 0.157505, 0.157505, 0.123824, 0.109914, 0.11079, 0.109914, 0.123824]"
CCn1ncc(CN(C)S(=O)(=O)c2n[nH]cc2C(=O)[O-])c1C,"[-0.353786, 0.004937, 0.124263, -0.4551, -0.044565, -0.096174, -0.019931, -0.262574, -0.21892, 1.154431, -0.640266, -0.640266, -0.06329, -0.286457, -0.04031, -0.032287, -0.151233, 0.723083, -0.804286, -0.812216, 0.139222, -0.387551, 0.116925, 0.116925, 0.116925, 0.090279, 0.090279, 0.134069, 0.09292, 0.09292, 0.117114, 0.117114, 0.117114, 0.373173, 0.177601, 0.13664, 0.13664, 0.13664]"
COc1ccc(-n2nc(C#N)c(C)c(C#N)c2=O)cc1,"[-0.13465, -0.232222, 0.273654, -0.217404, -0.122309, 0.087821, 0.082565, -0.166519, 0.071156, 0.291173, -0.431773, 0.191483, -0.40186, -0.140616, 0.335323, -0.44904, 0.465888, -0.568, -0.127859, -0.200395, 0.115948, 0.106822, 0.10719, 0.139323, 0.142904, 0.17167, 0.169804, 0.151116, 0.1441, 0.14471]"
CC1C(=O)C(C)C(c2ccco2)[NH2+]C1c1ccco1,"[-0.347857, -0.10042, 0.487933, -0.504116, -0.10042, -0.347857, 0.062088, 0.143128, -0.21911, -0.206734, 0.030025, -0.166916, -0.265195, 0.062088, 0.143128, -0.21911, -0.206734, 0.030025, -0.166916, 0.114379, 0.114379, 0.114379, 0.142808, 0.142808, 0.114379, 0.114379, 0.114379, 0.144523, 0.169533, 0.151515, 0.131262, 0.363708, 0.363708, 0.144523, 0.169533, 0.151515, 0.131262]"
Cc1sc2nc3ccc4nnnn4n3c(=O)c2c1C,"[-0.363056, 0.047024, 0.038774, 0.179815, -0.444469, 0.335584, -0.131521, -0.120102, 0.255981, -0.336257, -0.09363, -0.145044, 0.187667, -0.066008, 0.511925, -0.558176, -0.202115, 0.085363, -0.349303, 0.138113, 0.138113, 0.138113, 0.182163, 0.194604, 0.125481, 0.125481, 0.125481]"
O=C(NC1CCN2C(=O)C3CC(O)CN3C(=O)C12)c1cccs1,"[-0.674509, 0.574605, -0.42016, 0.15872, -0.201942, -0.00912, -0.161699, 0.494523, -0.650675, 0.009549, -0.231215, 0.270059, -0.648946, -0.097806, -0.175634, 0.483919, -0.621803, -0.052665, -0.138733, -0.120089, -0.118126, -0.182095, 0.097406, 0.35018, 0.078585, 0.108563, 0.108563, 0.088273, 0.088273, 0.10877, 0.111271, 0.111271, 0.045077, 0.443592, 0.099916, 0.099916, 0.125921, 0.142352, 0.135634, 0.170276]"
Cl[C@@H]1[C@@H]2[C@H](CO)[C@@H]([C@@H](n3c4ncnc(N(C)C)c4nc3)C2)C1,"[-0.233903, 0.117631, -0.055362, -0.080553, 0.102417, -0.628736, -0.057189, 0.101856, -0.080356, 0.274269, -0.544697, 0.276585, -0.542473, 0.309707, 0.016244, -0.225375, -0.225375, -0.023268, -0.465586, 0.126883, -0.215456, -0.204862, 0.090236, 0.096319, 0.075832, 0.058114, 0.058114, 0.403084, 0.095196, 0.068271, 0.086507, 0.110587, 0.110587, 0.110587, 0.110587, 0.110587, 0.110587, 0.140586, 0.104968, 0.104968, 0.105941, 0.105941]"
Nc1ccc(F)c2c(Br)cnc(Cl)c12,"[-0.643555, 0.296974, -0.208662, -0.175608, 0.202204, -0.161398, -0.03906, 0.035199, -0.11381, 0.041553, -0.427212, 0.291898, -0.10202, -0.121832, 0.353019, 0.353019, 0.144444, 0.153421, 0.121426]"
O=C([O-])c1ccc2c(c1)[nH]c(=O)n2C1(c2ccccc2)CC1,"[-0.832908, 0.693751, -0.833185, -0.079517, -0.111965, -0.183494, 0.108741, 0.153659, -0.194301, -0.42752, 0.633718, -0.679583, -0.215504, 0.218835, 0.045155, -0.135483, -0.099864, -0.114885, -0.099864, -0.135483, -0.274037, -0.274037, 0.108198, 0.128773, 0.134948, 0.395799, 0.114018, 0.106102, 0.107825, 0.106102, 0.114018, 0.130497, 0.130497, 0.130497, 0.130497]"
Cc1ccc(-n2nnnc2-c2nnnn2-c2ccc(C)cc2)cc1,"[-0.382119, 0.174543, -0.135164, -0.151534, 0.112679, 0.102301, -0.12973, -0.093476, -0.2976, 0.178554, 0.178554, -0.2976, -0.093476, -0.12973, 0.102301, 0.112679, -0.151534, -0.135164, 0.174543, -0.382119, -0.135164, -0.151534, -0.151534, -0.135164, 0.125381, 0.125381, 0.125381, 0.1274, 0.138651, 0.138651, 0.1274, 0.125381, 0.125381, 0.125381, 0.1274, 0.138651, 0.138651, 0.1274]"
O=C1Nc2c(cc(I)cc2C(F)(F)F)C1=O,"[-0.5198, 0.492303, -0.412601, 0.247571, -0.126239, -0.047228, 0.037435, -0.078905, -0.058906, -0.219884, 0.772403, -0.247059, -0.247059, -0.247059, 0.355657, -0.413729, 0.391923, 0.158263, 0.162913]"
Cn1c(=O)c2c(=O)cc(N3CC[NH+](C)CC3)[nH]c2n(C)c1=O,"[-0.202238, -0.181954, 0.551387, -0.611974, -0.367651, 0.500185, -0.68717, -0.452124, 0.362211, -0.152795, -0.059635, -0.066408, 0.041881, -0.252768, -0.066408, -0.059635, -0.352253, 0.376966, -0.138854, -0.232229, 0.604584, -0.629216, 0.125222, 0.125222, 0.125222, 0.162631, 0.113011, 0.113011, 0.135888, 0.135888, 0.342503, 0.145585, 0.145585, 0.145585, 0.135888, 0.135888, 0.113011, 0.113011, 0.331713, 0.143744, 0.143744, 0.143744]"
COc1cc(Cl)c(C2=CCC[NH2+]CC2)cc1Cl,"[-0.125646, -0.221489, 0.221116, -0.287451, 0.126674, -0.123172, -0.006908, 0.039431, -0.162045, -0.145163, 0.011447, -0.207877, 0.011217, -0.195219, -0.170979, 0.037298, -0.120743, 0.111557, 0.111557, 0.111557, 0.155342, 0.108128, 0.105243, 0.105243, 0.097887, 0.097887, 0.37343, 0.37343, 0.103984, 0.103984, 0.108033, 0.108033, 0.144215]"
Cc1cc(C)nc(C(C#N)C(=O)c2c(Cl)c3ccccc3n2C)n1,"[-0.41619, 0.394034, -0.305455, 0.394034, -0.41619, -0.49928, 0.397923, -0.228687, 0.376868, -0.50422, 0.439792, -0.497177, -0.069091, 0.01613, -0.021095, -0.058692, -0.112423, -0.117984, -0.078524, -0.187597, 0.132394, 0.034336, -0.21869, -0.49928, 0.1416, 0.1416, 0.1416, 0.159802, 0.1416, 0.1416, 0.1416, 0.201236, 0.113839, 0.11145, 0.114247, 0.130497, 0.121465, 0.121465, 0.121465]"
CCOC(=O)C1CCCN(c2nc3ccsc3c(=O)s2)C1,"[-0.364824, 0.123886, -0.286951, 0.623716, -0.610177, -0.137815, -0.13902, -0.14127, -0.022628, -0.063242, 0.309038, -0.48918, 0.279891, -0.197902, -0.113917, 0.081533, -0.247237, 0.424245, -0.55289, -0.104982, -0.054681, 0.119119, 0.119119, 0.119119, 0.071249, 0.071249, 0.121342, 0.088426, 0.088426, 0.095734, 0.095734, 0.085453, 0.085453, 0.151797, 0.180895, 0.095646, 0.095646]"
N#Cc1nc(-c2ccccc2Br)ns1,"[-0.379099, 0.295009, 0.134145, -0.388424, 0.374741, -0.039977, -0.091626, -0.094251, -0.058883, -0.141268, 0.088371, -0.103096, -0.409145, 0.294929, 0.131873, 0.121884, 0.125302, 0.139516]"
CNS(=O)(=O)c1ccccc1CC(O)C(C)(C)C,"[-0.149389, -0.496858, 1.209321, -0.661614, -0.661614, -0.177282, -0.081625, -0.10145, -0.058177, -0.141917, 0.138224, -0.245851, 0.208641, -0.612243, 0.19677, -0.382504, -0.382504, -0.382504, 0.104471, 0.104471, 0.104471, 0.372735, 0.113286, 0.120112, 0.118513, 0.113873, 0.100886, 0.100886, 0.028834, 0.414087, 0.10955, 0.10955, 0.10955, 0.10955, 0.10955, 0.10955, 0.10955, 0.10955, 0.10955]"
S(=O)(=O)(N)c1ccc([N][N]N(CC)CC)cc1,"[1.284562, -0.676331, -0.676331, -0.838724, -0.155103, -0.062811, -0.163725, 0.215004, -0.329224, -0.067502, 0.035362, -0.007956, -0.349266, -0.007956, -0.349266, -0.163725, -0.062811, 0.405207, 0.405207, 0.132769, 0.135929, 0.080697, 0.080697, 0.117534, 0.117534, 0.117534, 0.080697, 0.080697, 0.117534, 0.117534, 0.117534, 0.135929, 0.132769]"
P([O-])([O-])(=O)CO[C@H]1OC[C@@H](n2c3nc(N)[nH]c(=O)c3nc2)C=C1,"[1.271051, -0.89513, -0.882619, -0.861144, -0.209001, -0.26167, 0.349822, -0.326413, 0.019594, 0.107997, -0.10359, 0.259236, -0.570442, 0.582621, -0.689257, -0.469805, 0.511797, -0.563626, -0.118048, -0.356636, 0.104675, -0.179789, -0.155034, 0.041837, 0.055466, 0.034396, 0.061902, 0.060282, 0.062316, 0.23088, 0.313739, 0.259579, 0.114984, 0.086255, 0.113774]"
Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl,"[-0.386596, 0.258465, -0.36141, -0.089955, 0.34147, -0.412067, 0.57506, -0.58976, -0.046975, -0.085918, -0.073424, -0.066508, -0.13176, 0.764602, -0.259343, -0.253026, -0.252486, -0.089313, -0.15388, -0.030778, 0.14781, 0.148102, 0.149257, 0.356798, 0.143487, 0.127712, 0.136447, 0.133987]"
Cc1onc(-c2c(Cl)cccc2Cl)c1C#N,"[-0.434648, 0.349905, -0.052802, -0.277267, 0.17486, -0.092477, 0.141267, -0.09509, -0.168515, -0.027453, -0.168515, 0.141267, -0.09509, -0.203395, 0.354754, -0.490876, 0.170435, 0.170435, 0.170435, 0.150419, 0.131931, 0.150419]"
O=C(COCCCC1CCC[NH2+]C1)c1nccs1,"[-0.518855, 0.453022, -0.067013, -0.316934, 0.06424, -0.157671, -0.1631, 0.010319, -0.16153, -0.154621, -0.000806, -0.193632, -0.038718, 0.022768, -0.342596, 0.051147, -0.1881, 0.154159, 0.109306, 0.109306, 0.063751, 0.063751, 0.081561, 0.081561, 0.080415, 0.080415, 0.060675, 0.084528, 0.084528, 0.088846, 0.088846, 0.097371, 0.097371, 0.370433, 0.370433, 0.100704, 0.100704, 0.134023, 0.199391]"
CS(=O)(=O)n1c(N)nnc(Nc2ccc(C(=O)[O-])cc2)c1=N,"[-0.569826, 1.305611, -0.605861, -0.605861, -0.359504, 0.560638, -0.673914, -0.508784, -0.250581, 0.218861, -0.383873, 0.254566, -0.214324, -0.076461, -0.107504, 0.691732, -0.840894, -0.836467, -0.076461, -0.214324, 0.372799, -0.70715, 0.229997, 0.229997, 0.229997, 0.387697, 0.387697, 0.350127, 0.119353, 0.106041, 0.106041, 0.119353, 0.361281]"
O=C1C2=C([C@](O)(C)C1)C[C@H](C(=C)C)CC[C@@]2(O)C,"[-0.548022, 0.498727, -0.213227, 0.090655, 0.378721, -0.652604, -0.438496, -0.382726, -0.194415, -0.006608, 0.186443, -0.440834, -0.381266, -0.145279, -0.208072, 0.401465, -0.673706, -0.436052, 0.447803, 0.132302, 0.132302, 0.132302, 0.148026, 0.148026, 0.102869, 0.102869, 0.059568, 0.13985, 0.13985, 0.119549, 0.119549, 0.119549, 0.080642, 0.080642, 0.091566, 0.091566, 0.392823, 0.127881, 0.127881, 0.127881]"
C=CCn1c(=O)n(CC=C)c(=O)n(CCn2cccn2)c1=O,"[-0.32812, -0.067719, -0.004178, -0.260871, 0.630857, -0.589458, -0.260871, -0.004178, -0.067719, -0.32812, 0.631088, -0.578835, -0.25167, -0.034605, -0.093663, 0.190921, -0.077081, -0.24289, 0.002963, -0.436621, 0.631088, -0.578835, 0.144015, 0.144015, 0.109428, 0.110221, 0.110221, 0.110221, 0.110221, 0.109428, 0.144015, 0.144015, 0.111135, 0.111135, 0.113779, 0.113779, 0.155901, 0.14797, 0.12902]"
O=C(N1CCCO1)C12CCOC1CCN(c1ncc(F)cn1)C2,"[-0.604092, 0.463056, -0.031625, -0.04518, -0.172328, 0.055194, -0.229753, -0.02635, -0.200174, 0.076113, -0.380645, 0.148419, -0.221692, -0.014415, -0.176617, 0.464389, -0.449877, 0.035415, 0.164269, -0.149782, 0.03687, -0.436276, -0.064135, 0.087173, 0.102417, 0.102984, 0.101147, 0.067106, 0.089451, 0.097252, 0.110699, 0.063298, 0.064838, 0.056224, 0.107695, 0.093577, 0.088683, 0.076871, 0.137619, 0.137996, 0.081658, 0.092524]"
Cc1[nH][nH]c(=O)c1Sc1ccc(Cl)cc1N,"[-0.399936, 0.289324, -0.20024, -0.304778, 0.499494, -0.720467, -0.296344, -0.094748, -0.078434, -0.076964, -0.222816, 0.181565, -0.155068, -0.298998, 0.299564, -0.678621, 0.144559, 0.144559, 0.144559, 0.369321, 0.369726, 0.106635, 0.131281, 0.154044, 0.346392, 0.346392]"
Clc1cncc(OC(=O)c2n[nH]c([N+]([O-])=O)c2)c1,"[-0.108793, 0.128222, 0.021378, -0.343693, -0.013134, 0.243334, -0.259613, 0.598681, -0.543987, 0.01834, -0.204417, -0.075116, 0.127208, 0.577506, -0.402264, -0.390991, -0.200449, -0.204821, 0.122125, 0.128708, 0.387532, 0.206858, 0.187385]"
CCN(CC)c1cc(Br)nc(C(F)(F)F)n1,"[-0.355505, 0.019741, -0.093596, 0.019741, -0.355505, 0.388817, -0.331183, 0.322841, -0.10248, -0.495034, 0.246483, 0.705909, -0.237439, -0.237439, -0.237439, -0.454533, 0.115605, 0.115605, 0.115605, 0.082299, 0.082299, 0.082299, 0.082299, 0.115605, 0.115605, 0.115605, 0.173801]"
CCOCc1cn(CC(=O)c2ccccc2)c(C)nc1=N,"[-0.365045, 0.115118, -0.313341, 0.047055, -0.105101, -0.00027, -0.053451, -0.19026, 0.451163, -0.524988, -0.055817, -0.093033, -0.10057, -0.061059, -0.10057, -0.093033, 0.447785, -0.444244, -0.593239, 0.47938, -0.876029, 0.113071, 0.113071, 0.113071, 0.051693, 0.051693, 0.064055, 0.064055, 0.140087, 0.166065, 0.166065, 0.122003, 0.11785, 0.115898, 0.11785, 0.122003, 0.156116, 0.156116, 0.156116, 0.322671]"
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]"
N#CCn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,"[-0.496481, 0.352536, -0.105015, -0.032048, -0.370367, 0.135436, -0.146308, 0.163732, -0.147322, -0.178334, 0.282963, -0.393513, 0.970734, -0.257751, -0.257385, -0.257595, -0.216314, -0.144179, 0.546305, -0.608832, 0.183991, 0.189484, 0.184026, 0.133993, 0.158025, 0.152288, 0.157934]"
CNC(=O)COC(=O)C1(Sc2ccccc2)CCCC1,"[-0.156065, -0.374456, 0.559088, -0.667137, -0.083686, -0.22644, 0.592674, -0.599759, 0.036549, -0.238329, 0.083277, -0.126004, -0.089586, -0.08842, -0.089586, -0.126004, -0.170862, -0.115507, -0.115507, -0.170862, 0.101307, 0.101307, 0.101307, 0.364054, 0.131169, 0.131169, 0.11772, 0.114149, 0.112388, 0.114149, 0.11772, 0.090854, 0.090854, 0.074191, 0.074191, 0.074191, 0.074191, 0.090854, 0.090854]"
CN(C(=O)CC#N)c1cc(C(F)(F)F)ccc1Cl,"[-0.229519, -0.14646, 0.561624, -0.635645, -0.339379, 0.418936, -0.54701, 0.131779, -0.152448, -0.124875, 0.765736, -0.255563, -0.255563, -0.255563, -0.077125, -0.138129, 0.085809, -0.087781, 0.132475, 0.132475, 0.132475, 0.217073, 0.217073, 0.155207, 0.14042, 0.153978]"
O(c1cc2c(n3[n+](C)c4c(c3/c2=C\C#N)cccc4)cc1)C,"[-0.216991, 0.272559, -0.202436, 0.000219, 0.07161, 0.090882, 0.162432, -0.283867, 0.10441, -0.0305, 0.052109, 0.069271, -0.146503, 0.355416, -0.467709, -0.096992, -0.085077, -0.050748, -0.174049, -0.120273, -0.215434, -0.137033, 0.170604, 0.164553, 0.174832, 0.164791, 0.205839, 0.114488, 0.122781, 0.123598, 0.157106, 0.16055, 0.152294, 0.1092, 0.109972, 0.118098]"
ClC1=C(Nc2ccc(C)cc2)C(=O)c2c(sc(CO)c2)C1=O,"[-0.090453, -0.131224, 0.12133, -0.293244, 0.198556, -0.171893, -0.147723, 0.159799, -0.377947, -0.152394, -0.172703, 0.412237, -0.445328, -0.064301, -0.105977, 0.14441, 0.017522, 0.100187, -0.604507, -0.161397, 0.40659, -0.592571, 0.360821, 0.128347, 0.117569, 0.120911, 0.119861, 0.120483, 0.115801, 0.128144, 0.086482, 0.070433, 0.44391, 0.138265]"
Cc1ccc2c(N)c(C(=O)c3cccs3)sc2n1,"[-0.413346, 0.35608, -0.216591, -0.04004, -0.089639, 0.288986, -0.600772, -0.280487, 0.455971, -0.587195, -0.119844, -0.10948, -0.113364, -0.159964, 0.083529, -0.027066, 0.187729, -0.471359, 0.134429, 0.134429, 0.134429, 0.134724, 0.14708, 0.365573, 0.365573, 0.136778, 0.132618, 0.171219]"
N#CC(C(=O)c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1,"[-0.471419, 0.359147, -0.233191, 0.466221, -0.493753, -0.16539, 0.007325, -0.325544, 0.187794, 0.023381, -0.156996, -0.099874, -0.062207, -0.221657, 0.246993, -0.163556, -0.024977, 0.418614, -0.502982, 0.137848, -0.146759, -0.111447, -0.081567, -0.19006, 0.181627, -0.212669, 0.219363, 0.166541, 0.154155, 0.121303, 0.120544, 0.159507, 0.176211, 0.135613, 0.117648, 0.115378, 0.148834]"
COc1ccccc1C(NC(=O)C(C)NS(C)(=O)=O)C(C)(C)C,"[-0.129941, -0.208402, 0.215278, -0.24401, -0.081245, -0.143177, -0.118843, -0.064196, 0.085075, -0.414234, 0.54543, -0.649772, 0.101369, -0.384564, -0.585529, 1.349357, -0.572234, -0.672857, -0.70346, 0.223008, -0.389619, -0.385297, -0.385352, 0.100713, 0.10063, 0.111005, 0.125407, 0.110196, 0.106268, 0.112592, 0.058821, 0.328976, 0.095835, 0.119741, 0.126582, 0.121437, 0.342503, 0.221226, 0.212405, 0.220153, 0.119219, 0.117927, 0.104522, 0.112716, 0.108801, 0.106044, 0.111575, 0.112083, 0.105842]"
NC(=O)C1CCN(c2cccc(Br)c2)C1=O,"[-0.687577, 0.653605, -0.710803, -0.226413, -0.147144, -0.024049, -0.147544, 0.207909, -0.198264, -0.053397, -0.166811, 0.133065, -0.142048, -0.238564, 0.522222, -0.585962, 0.378101, 0.378101, 0.163379, 0.09681, 0.09681, 0.089945, 0.089945, 0.128896, 0.122943, 0.13095, 0.135895]"
O=C(Nc1nc2ccccc2[nH]1)NC1CCCCNC1=O,"[-0.694099, 0.725854, -0.490575, 0.548254, -0.658407, 0.146015, -0.179907, -0.127405, -0.119794, -0.196945, 0.148485, -0.386559, -0.480595, 0.055543, -0.171874, -0.12538, -0.161446, 0.02793, -0.399836, 0.544478, -0.70418, 0.39339, 0.121791, 0.106181, 0.105449, 0.130841, 0.388608, 0.348175, 0.08945, 0.093441, 0.093441, 0.077651, 0.077651, 0.082152, 0.082152, 0.078635, 0.078635, 0.352802]"
O=C1NC(C2=Cc3ccccc3OC2)Nc2ccccc21,"[-0.724356, 0.574219, -0.445564, 0.27861, -0.025747, -0.17258, -0.016965, -0.122514, -0.145443, -0.077964, -0.235324, 0.232215, -0.277585, 0.048015, -0.461658, 0.244081, -0.218375, -0.052388, -0.151655, -0.067165, -0.182383, 0.369205, 0.078833, 0.116521, 0.114719, 0.106802, 0.108444, 0.133321, 0.082583, 0.082583, 0.343199, 0.136023, 0.111379, 0.110675, 0.106236]"
S(=O)(=O)(N1C[C@@H]2[NH2+][C@@H]([C@@H]2c2ccc(-c3ccccc3)cc2)C1)C,"[1.259891, -0.653382, -0.642563, -0.333344, -0.073241, 0.126258, -0.26604, 0.123668, -0.129302, 0.075694, -0.139216, -0.135004, 0.063006, 0.05703, -0.150326, -0.090065, -0.10843, -0.09503, -0.146874, -0.13725, -0.143797, -0.087549, -0.568717, 0.099167, 0.118795, 0.121219, 0.383322, 0.328223, 0.121226, 0.108652, 0.107291, 0.113518, 0.111777, 0.104746, 0.106402, 0.107716, 0.110256, 0.114092, 0.114071, 0.125755, 0.103486, 0.229868, 0.223721, 0.241279]"
O=c1oc(C)cc2nc3c(cc12)CC[C@H](C(=C)C)C3,"[-0.63545, 0.611662, -0.266539, 0.377876, -0.430708, -0.362867, 0.296208, -0.476286, 0.278033, 0.02403, -0.061216, -0.175603, -0.157398, -0.155453, -0.009381, 0.183973, -0.449284, -0.378529, -0.237779, 0.149925, 0.149886, 0.149489, 0.162479, 0.130891, 0.094725, 0.096608, 0.083055, 0.08469, 0.068705, 0.137665, 0.13794, 0.118993, 0.123011, 0.119063, 0.112596, 0.104986]"
C#CCN(Cc1noc(-c2ccoc2)n1)S(=O)(=O)c1ccccc1,"[-0.375239, -0.011069, 0.003857, -0.294272, -0.096949, 0.350008, -0.317764, -0.083136, 0.411154, -0.10951, -0.212173, 0.029526, -0.110842, 0.047326, -0.515894, 1.110354, -0.60026, -0.60026, -0.118814, -0.080473, -0.086427, -0.060833, -0.086427, -0.080473, 0.281144, 0.12329, 0.12329, 0.127442, 0.127442, 0.165458, 0.147174, 0.158275, 0.130285, 0.126717, 0.121069, 0.126717, 0.130285]"
Cc1cccc(CCn2ccc3c2CCCC3O)c1,"[-0.374657, 0.167799, -0.184625, -0.092065, -0.180153, 0.114876, -0.198388, -0.014137, -0.013071, -0.124342, -0.30262, -0.137926, 0.081052, -0.17129, -0.103857, -0.206147, 0.261098, -0.664986, -0.234455, 0.117824, 0.117824, 0.117824, 0.11114, 0.105309, 0.113007, 0.094802, 0.094802, 0.08683, 0.08683, 0.128831, 0.135463, 0.087038, 0.087038, 0.076022, 0.076022, 0.085423, 0.085423, 0.025257, 0.431318, 0.113869]"
O=c1[nH]c2c(cc1)C13[NH+](C)CCCC1C(C=C(C)C3)C2,"[-0.753532, 0.575131, -0.354826, 0.257437, -0.139863, -0.029001, -0.289633, 0.185944, -0.027653, -0.253026, -0.029072, -0.149888, -0.154599, -0.07626, 0.040547, -0.234013, 0.152827, -0.376021, -0.255914, -0.241266, 0.387027, 0.130797, 0.150598, 0.334125, 0.147621, 0.153422, 0.152724, 0.119824, 0.11426, 0.093001, 0.099704, 0.083347, 0.090769, 0.08223, 0.075303, 0.111755, 0.119689, 0.118961, 0.11851, 0.115758, 0.11553, 0.118126, 0.119599]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H]4O[C@@H](C)O[C@]34[C@@H](C)CC[C@H]2C1=C,"[-0.619795, 0.603342, -0.315052, 0.139906, -0.051022, -0.360925, 0.50554, -0.534343, -0.349794, 0.150152, -0.387323, 0.432602, -0.443686, -0.374032, 0.168236, 0.005736, -0.365936, -0.148751, -0.142593, -0.071502, -0.041946, -0.247181, 0.066869, 0.132798, 0.137403, 0.129326, 0.163927, 0.1529, 0.084528, 0.024173, 0.134452, 0.133298, 0.135506, 0.072393, 0.114525, 0.110142, 0.103462, 0.074617, 0.084746, 0.076153, 0.091021, 0.101988, 0.155424, 0.168716]"
[S@@+](O)(C[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1O)CC,"[0.71943, -0.526963, -0.368362, 0.149798, -0.325112, 0.311715, -0.190541, 0.660572, -0.673634, -0.479407, 0.564824, -0.658913, -0.087585, -0.345286, 0.03173, -0.302446, 0.230671, -0.662103, -0.222894, -0.318981, 0.498266, 0.192317, 0.195691, 0.08084, 0.068355, 0.414024, 0.11826, 0.133185, 0.12059, 0.143747, 0.129709, 0.130986, 0.080453, 0.454525, 0.189308, 0.174999, 0.116625, 0.114774, 0.136832]"
CCC(C)(C)NC(=O)C(C)S(=O)(=O)c1nncn1C1CC1,"[-0.317216, -0.156455, 0.363774, -0.41465, -0.41465, -0.454085, 0.588007, -0.637285, -0.226416, -0.335435, 1.090855, -0.611856, -0.611856, 0.058136, -0.265151, -0.331077, 0.118614, 0.021739, 0.059647, -0.244301, -0.244301, 0.103353, 0.103353, 0.103353, 0.082057, 0.082057, 0.118412, 0.118412, 0.118412, 0.118412, 0.118412, 0.118412, 0.357026, 0.184349, 0.133007, 0.133007, 0.133007, 0.184022, 0.112025, 0.135719, 0.135719, 0.135719, 0.135719]"
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1(C)C,"[-0.360301, 0.122228, -0.274256, 0.629021, -0.619588, -0.246422, 0.272678, -0.403803, -0.492308, 0.406227, -0.435854, -0.282247, 0.630113, -0.589594, -0.290535, 0.119877, -0.363149, 0.244799, -0.402979, -0.402979, 0.118572, 0.118572, 0.118572, 0.072732, 0.072732, 0.134026, 0.134026, 0.134026, 0.145656, 0.145656, 0.145656, 0.151991, 0.07452, 0.07452, 0.119407, 0.119407, 0.119407, 0.123265, 0.123265, 0.123265, 0.123265, 0.123265, 0.123265]"
CCN(CC)C(=O)CSc1nc(OC)cc(=O)[nH]1,"[-0.356917, 0.026043, -0.146545, 0.014068, -0.361016, 0.545238, -0.667237, -0.282081, -0.031088, 0.392252, -0.543859, 0.480294, -0.223825, -0.130326, -0.499223, 0.632946, -0.706067, -0.393039, 0.118863, 0.110081, 0.11253, 0.081872, 0.076311, 0.085729, 0.088813, 0.120317, 0.11314, 0.116667, 0.144149, 0.158956, 0.11644, 0.117095, 0.121878, 0.177696, 0.389846]"
COCC[NH+]1CCCC2C1CC(C)(C)[NH2+]C2(C)C,"[-0.139172, -0.254377, 0.031633, -0.079551, -0.037026, -0.046016, -0.14652, -0.152652, -0.116644, 0.099313, -0.295674, 0.370523, -0.427501, -0.427501, -0.341679, 0.335837, -0.4332, -0.4332, 0.094967, 0.094967, 0.094967, 0.077145, 0.077145, 0.129123, 0.129123, 0.307964, 0.122731, 0.122731, 0.099207, 0.099207, 0.090316, 0.090316, 0.112683, 0.10619, 0.125783, 0.125783, 0.137824, 0.137824, 0.137824, 0.137824, 0.137824, 0.137824, 0.362551, 0.362551, 0.140169, 0.140169, 0.140169, 0.140169, 0.140169, 0.140169]"
O=C(NN=CNC(=O)c1nccnc1)c1ccncc1,"[-0.653429, 0.526903, -0.259086, -0.271122, 0.222037, -0.378622, 0.540168, -0.612241, 0.073659, -0.33045, 0.077856, 0.076923, -0.318677, 0.042879, 0.003552, -0.140973, 0.108823, -0.413358, 0.116254, -0.15813, 0.354301, 0.151817, 0.365583, 0.123364, 0.120031, 0.147253, 0.133918, 0.102488, 0.09858, 0.149699]"
CC1(C)OCC(C2OC(=O)C3(CO)OC(C)(C)OC23)O1,"[-0.474814, 0.555113, -0.474814, -0.379795, 0.005232, 0.128848, 0.079031, -0.282991, 0.559195, -0.557149, 0.074414, 0.057045, -0.592948, -0.355479, 0.557031, -0.474552, -0.474552, -0.375083, 0.077757, -0.395641, 0.13553, 0.13553, 0.13553, 0.13553, 0.13553, 0.13553, 0.084707, 0.084707, 0.080247, 0.101544, 0.090608, 0.090608, 0.430697, 0.14253, 0.14253, 0.14253, 0.14253, 0.14253, 0.14253, 0.112674]"
COC1(C(=O)[O-])c2ccccc2Sc2ccccc21,"[-0.12305, -0.298762, 0.105435, 0.656714, -0.802278, -0.787549, -0.016744, -0.112943, -0.105838, -0.08715, -0.139373, 0.032314, -0.081769, 0.032314, -0.139373, -0.08715, -0.105838, -0.112943, -0.016744, 0.09093, 0.09093, 0.09093, 0.113938, 0.111051, 0.110933, 0.123045, 0.123045, 0.110933, 0.111051, 0.113938]"
CC(C)(C)OC(=O)N1CCC(CC(=O)[O-])C(F)(F)C1,"[-0.432324, 0.45761, -0.432324, -0.432324, -0.351415, 0.696136, -0.66196, -0.234146, -0.024874, -0.174914, -0.098963, -0.300959, 0.741315, -0.866687, -0.823183, 0.503213, -0.232276, -0.232276, -0.187966, 0.126417, 0.126417, 0.126417, 0.126417, 0.126417, 0.126417, 0.126417, 0.126417, 0.126417, 0.087268, 0.087268, 0.096681, 0.096681, 0.093419, 0.118904, 0.118904, 0.125721, 0.125721]"
CCCC(C)[NH2+]CC(C)[NH+](C)C1CCC[NH+](C)C1,"[-0.329511, -0.065207, -0.198459, 0.19838, -0.404574, -0.233342, -0.080002, 0.11923, -0.418526, 0.026209, -0.276857, 0.089456, -0.206875, -0.135641, -0.050119, 0.049746, -0.245756, -0.107547, 0.101286, 0.101286, 0.101286, 0.06651, 0.06651, 0.094438, 0.094438, 0.085583, 0.132252, 0.132252, 0.132252, 0.352327, 0.352327, 0.133543, 0.133543, 0.133638, 0.144261, 0.144261, 0.144261, 0.32581, 0.158433, 0.158433, 0.158433, 0.113828, 0.110754, 0.110754, 0.094668, 0.094668, 0.120961, 0.120961, 0.336632, 0.145143, 0.145143, 0.145143, 0.141688, 0.141688]"
COC(c1nc2ccccc2n1C)c1nc2ccccc2n1C,"[-0.128561, -0.284711, 0.040274, 0.252404, -0.568617, 0.154137, -0.162699, -0.115934, -0.100778, -0.180899, 0.08032, -0.017517, -0.229435, 0.252404, -0.568617, 0.154137, -0.162699, -0.115934, -0.100778, -0.180899, 0.08032, -0.017517, -0.229435, 0.101921, 0.101921, 0.101921, 0.112404, 0.12501, 0.108582, 0.11064, 0.126622, 0.131859, 0.131859, 0.131859, 0.12501, 0.108582, 0.11064, 0.126622, 0.131859, 0.131859, 0.131859]"
S(=O)(=O)(OCC1OC2(OC1)CCCCC2)N,"[1.41832, -0.652455, -0.650426, -0.389428, 0.019751, 0.160849, -0.401077, 0.469024, -0.392174, 0.006404, -0.259032, -0.106002, -0.123181, -0.106843, -0.259142, -0.80574, 0.089788, 0.089919, 0.058254, 0.075695, 0.095829, 0.104729, 0.099855, 0.074015, 0.065353, 0.065505, 0.065431, 0.066128, 0.074529, 0.104601, 0.098045, 0.422643, 0.420832]"
CC1(C)CC(O)CC(C)(C)N1C(=O)Nc1ccccc1,"[-0.419195, 0.341753, -0.419195, -0.274809, 0.272105, -0.662949, -0.274809, 0.341753, -0.419195, -0.419195, -0.333188, 0.647928, -0.633686, -0.456729, 0.255345, -0.212332, -0.087664, -0.13796, -0.087664, -0.212332, 0.120652, 0.120652, 0.120652, 0.120652, 0.120652, 0.120652, 0.102896, 0.102896, 0.034096, 0.438929, 0.102896, 0.102896, 0.120652, 0.120652, 0.120652, 0.120652, 0.120652, 0.120652, 0.286594, 0.125583, 0.10865, 0.104524, 0.10865, 0.125583]"
CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCC1(C)C,"[-0.210384, -0.268364, -0.029992, -0.101373, 0.262485, -0.153087, -0.238502, -0.041298, -0.18849, 0.121791, -0.0747, 1.222858, -0.647716, -0.613654, -0.367288, 0.003026, -0.128451, -0.1958, 0.349307, -0.425544, -0.423177, 0.123631, 0.118075, 0.100907, 0.090863, 0.100602, 0.151219, 0.125589, 0.133367, 0.064426, 0.062527, 0.082676, 0.087787, 0.10083, 0.085162, 0.116203, 0.110042, 0.130742, 0.123076, 0.123897, 0.116732]"
O(c1ccc(C2NN=C(c3c4c([nH]c3)cccc4)C2O)cc1)C,"[-0.258545, 0.256536, -0.234325, -0.119017, 0.013581, 0.046184, -0.333943, -0.331533, 0.134579, -0.140318, -0.020818, 0.158764, -0.278721, -0.012022, -0.199028, -0.114007, -0.136321, -0.132791, 0.176783, -0.624433, -0.127956, -0.220018, -0.125359, 0.127218, 0.107591, 0.078869, 0.305679, 0.381213, 0.131327, 0.129371, 0.103897, 0.104712, 0.085673, 0.070025, 0.44269, 0.113037, 0.127519, 0.111209, 0.101603, 0.101095]"
CCOC(=O)C(O)(c1ccc(O)cc1Br)C(F)(F)F,"[-0.361868, 0.127051, -0.261357, 0.541373, -0.574853, 0.025004, -0.526656, -0.069018, -0.060894, -0.251662, 0.364353, -0.556925, -0.28046, 0.094333, -0.0801, 0.70124, -0.240059, -0.240059, -0.240059, 0.120917, 0.120917, 0.120917, 0.077549, 0.077549, 0.46249, 0.123563, 0.151405, 0.479776, 0.155533]"
CCCCC(Nn1cncn1)c1ccc(F)cc1F,"[-0.330535, -0.07062, -0.119761, -0.194727, 0.120695, -0.414965, 0.264632, 0.082457, -0.525317, 0.169645, -0.405583, -0.103455, -0.076147, -0.257815, 0.331035, -0.164013, -0.367719, 0.286799, -0.148675, 0.098109, 0.09858, 0.095161, 0.064501, 0.064146, 0.068054, 0.073348, 0.090248, 0.081699, 0.062653, 0.321533, 0.181464, 0.142478, 0.141965, 0.152183, 0.187943]"
N#CC(CC(=O)NCC1CCCO1)c1ccccc1Cl,"[-0.546381, 0.344293, -0.020791, -0.305198, 0.611938, -0.705139, -0.395274, -0.06362, 0.183926, -0.189557, -0.14997, 0.069681, -0.36731, 0.012961, -0.127664, -0.097971, -0.071779, -0.156523, 0.098748, -0.100379, 0.143738, 0.146409, 0.146409, 0.328308, 0.097203, 0.097203, 0.051615, 0.091833, 0.091833, 0.083058, 0.083058, 0.056169, 0.056169, 0.133209, 0.115943, 0.117844, 0.13601]"
[O-]C(=O)C1ON=C(c2cc(OC3CCCC3)c(OC)cc2)C1,"[-0.800775, 0.685417, -0.823711, 0.077736, -0.214411, -0.316637, 0.210465, 0.013829, -0.231544, 0.164088, -0.292607, 0.216611, -0.195394, -0.122767, -0.115111, -0.187904, 0.155223, -0.173645, -0.134761, -0.221109, -0.126953, -0.24337, 0.099194, 0.122239, 0.043404, 0.085857, 0.08178, 0.067515, 0.065565, 0.066069, 0.063599, 0.078181, 0.082505, 0.112655, 0.103478, 0.104695, 0.135461, 0.11958, 0.125808, 0.119744]"
NC1=Nc2ccc(Cl)cc2C1(O)c1ccccc1,"[-0.602176, 0.430606, -0.673743, 0.211159, -0.173367, -0.149747, 0.128397, -0.17069, -0.170506, -0.074127, 0.215735, -0.606258, 0.008128, -0.132154, -0.091012, -0.096288, -0.091012, -0.132154, 0.387474, 0.387474, 0.124676, 0.130183, 0.137914, 0.445797, 0.113937, 0.109371, 0.109074, 0.109371, 0.113937]"
CC1(C(=O)N2CCOCC2)CCC(C(=O)N2CCOCC2)C1(C)C,"[-0.373724, 0.021622, 0.487961, -0.607358, -0.176266, -0.064801, 0.045497, -0.343523, 0.045497, -0.064801, -0.178083, -0.128467, -0.162058, 0.508456, -0.666016, -0.138424, -0.072708, 0.049552, -0.343523, 0.049552, -0.072708, 0.198224, -0.393023, -0.393023, 0.123454, 0.123454, 0.123454, 0.090397, 0.090397, 0.071909, 0.071909, 0.071909, 0.071909, 0.090397, 0.090397, 0.083728, 0.083728, 0.080033, 0.080033, 0.092306, 0.090397, 0.090397, 0.071909, 0.071909, 0.071909, 0.071909, 0.090397, 0.090397, 0.113919, 0.113919, 0.113919, 0.113919, 0.113919, 0.113919]"
Cc1c(C(=O)N2CCCC(n3ccnc3)C2)sc2cccc(F)c12,"[-0.369084, 0.118499, -0.183007, 0.517204, -0.669274, -0.121246, -0.030753, -0.138751, -0.179192, 0.096415, -0.00635, -0.120393, -0.04097, -0.550683, 0.097649, -0.082092, 0.032323, 0.039855, -0.163913, -0.05503, -0.251329, 0.273343, -0.147636, -0.121878, 0.13078, 0.13078, 0.13078, 0.079361, 0.079361, 0.095071, 0.095071, 0.09248, 0.09248, 0.099759, 0.151119, 0.128323, 0.150112, 0.099377, 0.099377, 0.130979, 0.120504, 0.150581]"
O=C1C(OC)=CC(=O)[C@]2(C)[C@H]1[C@@H](C)[C@H]2c1ccccc1,"[-0.512618, 0.427267, 0.199082, -0.177064, -0.135735, -0.347467, 0.475986, -0.570779, 0.044834, -0.371552, -0.191182, 0.073259, -0.365707, -0.093252, 0.093973, -0.146082, -0.100237, -0.1089, -0.100237, -0.146082, 0.121318, 0.121318, 0.121318, 0.17395, 0.122753, 0.122753, 0.122753, 0.141237, 0.068382, 0.111529, 0.111529, 0.111529, 0.074511, 0.106799, 0.105407, 0.103205, 0.105407, 0.106799]"
O=C([O-])CC(c1ccco1)c1ccc(Cl)s1,"[-0.799905, 0.742479, -0.860275, -0.317434, -0.029261, 0.199029, -0.258429, -0.203195, -0.002756, -0.183996, 0.016789, -0.165819, -0.185811, 0.042922, -0.080872, 0.029352, 0.119641, 0.119641, 0.101327, 0.14851, 0.145904, 0.131881, 0.140774, 0.149504]"
CCC(C)[NH2+]CC(O)c1cc(Br)no1,"[-0.318556, -0.142291, 0.187339, -0.396152, -0.210586, -0.077467, 0.170863, -0.583075, 0.195676, -0.306963, 0.213071, -0.031586, -0.319105, -0.046981, 0.105342, 0.105342, 0.105342, 0.087919, 0.087919, 0.083274, 0.128106, 0.128106, 0.128106, 0.34572, 0.34572, 0.126758, 0.126758, 0.098704, 0.451458, 0.211239]"
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]"
COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,"[-0.127005, -0.260094, 0.580071, -0.558753, 0.040028, -0.371231, -0.185118, 0.465079, -0.638488, 0.056302, -0.165061, -0.19478, 0.059497, -0.157562, 0.032075, 0.100995, -0.370876, -0.165164, -0.081898, -0.165164, 0.100995, -0.370876, 0.114275, 0.114275, 0.114275, 0.096917, 0.135633, 0.135633, 0.135633, 0.154342, 0.1586, 0.140456, 0.123164, 0.123164, 0.123164, 0.114408, 0.109189, 0.114408, 0.123164, 0.123164, 0.123164]"
S1(=O)(C)=Nc2nc(C([O-])=O)cn2-c2c1cccc2,"[1.144977, -0.597791, -0.555483, -0.719588, 0.497223, -0.639522, 0.022037, 0.684169, -0.831181, -0.817579, -0.116238, -0.105025, 0.216658, -0.21337, -0.061096, -0.105903, -0.031013, -0.171755, 0.231937, 0.227823, 0.222333, 0.158232, 0.144486, 0.131583, 0.129585, 0.154504]"
CCn1ccnc1C(O)(c1ccccc1)c1nccn1CC,"[-0.351488, 0.01833, -0.002999, -0.119447, -0.035975, -0.520143, 0.177392, 0.195913, -0.589589, 0.013899, -0.129852, -0.080202, -0.09748, -0.080202, -0.129852, 0.177392, -0.520143, -0.035975, -0.119447, -0.002999, 0.01833, -0.351488, 0.117563, 0.117563, 0.117563, 0.081349, 0.081349, 0.153033, 0.128463, 0.405619, 0.11592, 0.111474, 0.111846, 0.111474, 0.11592, 0.128463, 0.153033, 0.081349, 0.081349, 0.117563, 0.117563, 0.117563]"
CC(C#N)CNC(=O)C1(Sc2ccccc2)CCCC1,"[-0.351801, 0.007815, 0.353958, -0.542883, 0.015605, -0.406821, 0.548942, -0.645556, 0.035693, -0.223785, 0.077086, -0.124402, -0.093399, -0.08304, -0.093399, -0.124402, -0.172914, -0.113379, -0.113379, -0.172914, 0.126158, 0.126158, 0.126158, 0.150904, 0.082645, 0.082645, 0.322912, 0.115549, 0.114511, 0.109227, 0.114511, 0.115549, 0.087277, 0.087277, 0.071736, 0.071736, 0.071736, 0.071736, 0.087277, 0.087277]"
CC(C)(C)OC(=O)NC(Cc1cnn2cccnc12)C(=O)[O-],"[-0.431077, 0.455459, -0.431077, -0.431077, -0.379336, 0.743981, -0.645766, -0.509148, 0.042189, -0.175764, -0.084783, -0.00664, -0.424429, 0.154851, 0.044622, -0.207987, 0.13657, -0.415879, 0.222519, 0.68901, -0.833531, -0.804338, 0.123408, 0.123408, 0.123408, 0.123408, 0.123408, 0.123408, 0.123408, 0.123408, 0.123408, 0.333191, 0.068914, 0.104166, 0.104166, 0.146163, 0.163143, 0.150948, 0.110274]"
Oc1ccc2c(c1)Sc1ccccc1C(N1CCNCC1)=N2,"[-0.575433, 0.322733, -0.230013, -0.147013, 0.169601, 0.003476, -0.261412, -0.129769, 0.048329, -0.126246, -0.083486, -0.088839, -0.110868, -0.034185, 0.312863, -0.134967, -0.067443, -0.014853, -0.507159, -0.007236, -0.04832, -0.549109, 0.462601, 0.138425, 0.121324, 0.135183, 0.121048, 0.116447, 0.11603, 0.124027, 0.090129, 0.082177, 0.068147, 0.086, 0.27939, 0.083923, 0.072747, 0.080753, 0.081001]"
CC(C)(C)OC(=O)N1CCC(Oc2ncccc2N)CC1,"[-0.430654, 0.455888, -0.430654, -0.430654, -0.364112, 0.694113, -0.687362, -0.22273, -0.010226, -0.216677, 0.204729, -0.293562, 0.322875, -0.477106, 0.054098, -0.168086, -0.160664, 0.154741, -0.69551, -0.216677, -0.010226, 0.124955, 0.124955, 0.124955, 0.124955, 0.124955, 0.124955, 0.124955, 0.124955, 0.124955, 0.081532, 0.081532, 0.100827, 0.100827, 0.042992, 0.08559, 0.1211, 0.131745, 0.3465, 0.3465, 0.100827, 0.100827, 0.081532, 0.081532]"
Brc1c(C2CC2)n[nH]c1C(=O)NCC([NH+](C)C)C1CC1,"[-0.055303, -0.098315, 0.154198, -0.061305, -0.222036, -0.221466, -0.370512, -0.091485, 0.000189, 0.54242, -0.648656, -0.372892, -0.028159, 0.060766, 0.047924, -0.240159, -0.254197, -0.064185, -0.232467, -0.239506, 0.101826, 0.117418, 0.114282, 0.11158, 0.119123, 0.346356, 0.360863, 0.100367, 0.106721, 0.124126, 0.336684, 0.150921, 0.136184, 0.139262, 0.138734, 0.148752, 0.15449, 0.100823, 0.124141, 0.124545, 0.118265, 0.119684]"
S1CN(C(=O)C[NH3+])[C@@H](C(=O)N[C@H](C([O-])=O)CCC([O-])=O)C1,"[-0.127128, -0.048847, -0.168391, 0.518575, -0.622866, -0.109068, -0.42231, 0.008262, 0.531488, -0.671418, -0.398594, 0.018691, 0.677569, -0.804219, -0.796299, -0.139337, -0.279252, 0.754358, -0.873816, -0.82374, -0.183473, 0.095983, 0.126034, 0.164339, 0.158706, 0.394136, 0.412743, 0.405103, 0.12542, 0.345411, 0.090549, 0.08465, 0.085498, 0.103453, 0.120386, 0.125452, 0.121954]"
COc1cccc(F)c1-c1nc2cc(C[NH3+])ccc2n1C,"[-0.133472, -0.201225, 0.266793, -0.261547, -0.014792, -0.271911, 0.300726, -0.150246, -0.255047, 0.327413, -0.591309, 0.162807, -0.212271, 0.04067, 0.007131, -0.442521, -0.144312, -0.172227, 0.086041, -0.039296, -0.210483, 0.110999, 0.110999, 0.110999, 0.13462, 0.122994, 0.148911, 0.141117, 0.107533, 0.107533, 0.39631, 0.39631, 0.39631, 0.115706, 0.131993, 0.125581, 0.125581, 0.125581]"
Cc1cc(F)ccc1-n1ccc(C#N)c1C(=O)NCc1ccco1,"[-0.369841, 0.137644, -0.288293, 0.310599, -0.164648, -0.226592, -0.116273, 0.056493, 0.009346, -0.060415, -0.20415, -0.059809, 0.35335, -0.551067, -0.025119, 0.523374, -0.622385, -0.379546, -0.034825, 0.187492, -0.247619, -0.205931, 0.011566, -0.184955, 0.127749, 0.120401, 0.134146, 0.159104, 0.154993, 0.141317, 0.160222, 0.160873, 0.341155, 0.102423, 0.123407, 0.151076, 0.148278, 0.12646]"
Cc1sc2ccccc2c1C[NH+]1CCOCC1CC(=O)[O-],"[-0.373489, 0.081409, -0.021179, 0.013685, -0.134921, -0.101041, -0.102728, -0.144825, 0.011691, -0.081733, -0.085194, -0.035182, -0.077041, 0.02802, -0.317131, 0.003543, 0.101324, -0.354163, 0.755673, -0.806, -0.85247, 0.141466, 0.141466, 0.141466, 0.126053, 0.113196, 0.109877, 0.128197, 0.138487, 0.138487, 0.306089, 0.125206, 0.125206, 0.092711, 0.092711, 0.095806, 0.095806, 0.106101, 0.136712, 0.136712]"
CC1(NS(=O)(=O)CCC2CCCO2)CCCc2ccccc21,"[-0.419802, 0.314049, -0.622269, 1.266049, -0.671516, -0.671516, -0.319628, -0.182375, 0.220022, -0.186882, -0.15227, 0.076643, -0.387105, -0.20744, -0.115356, -0.165454, 0.077642, -0.160996, -0.101745, -0.110554, -0.131586, -0.023311, 0.122477, 0.122477, 0.122477, 0.354004, 0.157014, 0.157014, 0.097826, 0.097826, 0.041751, 0.09268, 0.09268, 0.086158, 0.086158, 0.056048, 0.056048, 0.087321, 0.087321, 0.075663, 0.075663, 0.085673, 0.085673, 0.111333, 0.106513, 0.106197, 0.111406]"
CN(C)C(=O)c1ccc(Cn2ccnc2C2CCOC(C)(C)C2)o1,"[-0.227601, -0.035076, -0.227601, 0.461494, -0.678238, 0.078339, -0.199301, -0.233772, 0.204131, -0.113397, -0.003195, -0.134956, -0.061319, -0.551954, 0.266436, -0.027213, -0.183144, 0.085521, -0.388802, 0.391204, -0.433206, -0.433206, -0.249413, -0.184982, 0.11825, 0.11825, 0.11825, 0.11825, 0.11825, 0.11825, 0.172518, 0.165302, 0.13817, 0.13817, 0.150601, 0.1267, 0.080423, 0.082456, 0.082456, 0.059832, 0.059832, 0.121956, 0.121956, 0.121956, 0.121956, 0.121956, 0.121956, 0.09078, 0.09078]"
Cc1cc(C)n(CCC(C)C)c(=O)c1C(C)(C)[NH3+],"[-0.404152, 0.208214, -0.336003, 0.282164, -0.411369, -0.110031, -0.022941, -0.192201, 0.131432, -0.365797, -0.365543, 0.470613, -0.634569, -0.248198, 0.394687, -0.428437, -0.432047, -0.525716, 0.141938, 0.141938, 0.141938, 0.135335, 0.143547, 0.143547, 0.143547, 0.084734, 0.084734, 0.081927, 0.081927, 0.045113, 0.103822, 0.103822, 0.103822, 0.103822, 0.103822, 0.103822, 0.132301, 0.132301, 0.132301, 0.132301, 0.132301, 0.132301, 0.400976, 0.400976, 0.400976]"
[NH3+]Cc1csc(C=Cc2cc(F)cc(F)c2)n1,"[-0.435375, -0.001856, 0.198299, -0.275864, 0.080234, 0.184858, -0.160785, -0.102314, 0.163105, -0.306706, 0.337326, -0.161477, -0.369768, 0.337326, -0.161477, -0.306706, -0.425755, 0.399026, 0.399026, 0.399026, 0.121269, 0.121269, 0.196722, 0.13984, 0.132448, 0.155448, 0.187414, 0.155448]"
FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,"[-0.192733, 0.294022, -0.197759, 0.371387, -0.203565, -0.193061, 0.130202, -0.358351, 0.280975, 0.017721, -0.138104, -0.093638, -0.108837, -0.091341, -0.14192, -0.542143, 0.006511, 0.011738, -0.320754, 0.114114, 0.126378, 0.113474, 0.108496, 0.107313, 0.108496, 0.113474, 0.076784, 0.076784, 0.090463, 0.090463, 0.343412]"
S1(=O)(=O)C[C@H](C)N(/N=C/c2oc([N+]([O-])=O)cc2)CC1,"[1.205271, -0.693281, -0.693281, -0.395927, 0.167299, -0.379067, 0.016372, -0.159309, -0.108849, 0.264664, -0.193753, 0.14986, 0.568263, -0.47727, -0.475333, -0.144767, -0.222552, -0.057509, -0.355137, 0.190023, 0.190023, 0.067658, 0.126834, 0.126834, 0.126834, 0.1408, 0.198622, 0.180973, 0.121623, 0.121623, 0.196229, 0.196229]"
COC(=O)CC(C)OC(=O)c1ccc(F)cc1F,"[-0.130315, -0.268194, 0.671216, -0.603918, -0.370841, 0.277537, -0.409504, -0.30113, 0.630905, -0.61449, -0.225252, -0.027511, -0.253249, 0.354826, -0.15464, -0.365781, 0.34054, -0.146631, 0.112929, 0.112929, 0.112929, 0.157757, 0.157757, 0.049767, 0.129554, 0.129554, 0.129554, 0.137798, 0.162209, 0.203694]"
COC(=O)Oc1sc2nc3ccccc3nc2c1N,"[-0.123585, -0.269602, 0.781152, -0.616166, -0.256638, 0.029238, -0.035599, 0.156986, -0.374303, 0.176495, -0.162137, -0.076501, -0.077999, -0.163709, 0.169665, -0.358504, 0.124983, 0.120949, -0.624789, 0.120469, 0.120469, 0.120469, 0.125484, 0.119121, 0.119121, 0.125534, 0.3647, 0.3647]"
ClCC(=O)N1C(=O)O[C@H]2O[C@@](C#CCCCCC)(C)C(=O)C[C@@H]12,"[-0.148008, -0.218401, 0.612856, -0.572436, -0.301202, 0.721275, -0.608348, -0.339141, 0.319404, -0.345584, 0.291211, -0.250878, -0.023517, -0.092186, -0.118493, -0.128169, -0.075312, -0.325797, -0.418447, 0.451009, -0.486604, -0.328336, 0.057769, 0.192322, 0.192322, 0.103617, 0.107772, 0.107772, 0.074408, 0.074408, 0.069847, 0.069847, 0.063032, 0.063032, 0.096137, 0.096137, 0.096137, 0.142349, 0.142349, 0.142349, 0.174847, 0.174847, 0.143802]"
CCC1(CC)Cc2ccccc2-c2[nH]c3nnnn3c(=O)c21,"[-0.324887, -0.128504, 0.148656, -0.128504, -0.324887, -0.232982, 0.105449, -0.148707, -0.068841, -0.103503, -0.116483, -0.040606, 0.234831, -0.319726, 0.440553, -0.416645, -0.072132, -0.166569, -0.05466, 0.503513, -0.560803, -0.239004, 0.103971, 0.103971, 0.103971, 0.075595, 0.075595, 0.075595, 0.075595, 0.103971, 0.103971, 0.103971, 0.105639, 0.105639, 0.120682, 0.115738, 0.117034, 0.132798, 0.390703]"
Clc1c2c(ccc1)N(CC1OCCC1)C(=O)CS2,"[-0.120088, 0.12815, -0.102477, 0.151694, -0.184366, -0.057497, -0.178155, -0.153726, -0.10261, 0.185146, -0.37983, 0.077182, -0.151487, -0.186513, 0.555656, -0.629957, -0.297878, -0.022058, 0.142714, 0.122085, 0.144198, 0.114078, 0.092575, 0.049314, 0.050513, 0.063534, 0.082638, 0.088443, 0.083057, 0.090686, 0.180151, 0.164827]"
O=C(O[C@@H]1C=C[C@@H](C#CCCCC)O[C@H]1COC(=O)C)C,"[-0.629863, 0.730482, -0.317019, 0.143034, -0.161046, -0.149722, 0.262429, -0.245492, -0.063316, -0.086766, -0.119776, -0.075944, -0.325558, -0.355709, 0.112918, 0.009354, -0.29551, 0.727536, -0.64068, -0.513431, -0.513002, 0.0821, 0.127245, 0.134073, 0.084635, 0.105818, 0.105818, 0.075673, 0.075673, 0.065629, 0.065629, 0.097963, 0.097963, 0.097963, 0.077125, 0.097845, 0.097845, 0.169104, 0.169104, 0.169104, 0.170259, 0.170259, 0.170259]"
CCOC(=O)C1(NC(C)=O)Cc2cnc(C)nc2NC1=O,"[-0.362476, 0.128434, -0.266694, 0.562035, -0.557846, 0.034249, -0.466391, 0.687836, -0.498366, -0.709032, -0.232722, -0.059748, 0.1197, -0.513044, 0.503716, -0.443844, -0.527912, 0.39114, -0.395479, 0.551067, -0.56325, 0.120292, 0.120292, 0.120292, 0.075457, 0.075457, 0.370983, 0.168626, 0.168626, 0.168626, 0.138242, 0.138242, 0.122937, 0.145372, 0.145372, 0.145372, 0.394443]"
P([O-])([O-])(=O)O[C@@H]1C=C(C([O-])=O)C[C@@H]([NH3+])[C@@H]1O,"[1.520049, -0.919128, -0.909559, -0.935765, -0.478083, 0.184346, -0.143573, -0.065099, 0.633457, -0.742108, -0.713516, -0.190238, 0.129523, -0.436624, 0.143501, -0.595141, 0.010181, 0.134129, 0.061052, 0.048911, 0.083368, 0.275327, 0.277759, 0.244235, 0.001241, 0.381752]"
C#CC(C)(CC)Nc1nc(Cl)nc(NCC)n1,"[-0.373153, -0.052376, 0.340381, -0.405068, -0.147423, -0.320862, -0.448666, 0.615509, -0.567028, 0.517709, -0.118033, -0.627874, 0.608176, -0.384737, 0.086479, -0.351311, -0.677896, 0.27638, 0.122803, 0.122803, 0.122803, 0.094188, 0.094188, 0.105806, 0.105806, 0.105806, 0.340812, 0.347481, 0.061238, 0.061238, 0.114939, 0.114939, 0.114939]"
O=C1c2ccccc2NC(c2c(F)cccc2F)N1CC1CCCO1,"[-0.66801, 0.509221, -0.173821, -0.073017, -0.154436, -0.049613, -0.219582, 0.242146, -0.447547, 0.248386, -0.239425, 0.288826, -0.145337, -0.252722, -0.023197, -0.252722, 0.288826, -0.145337, -0.195837, -0.085946, 0.192351, -0.191768, -0.143727, 0.084581, -0.386222, 0.107705, 0.108541, 0.106927, 0.131607, 0.351874, 0.08074, 0.150895, 0.12544, 0.150895, 0.096791, 0.096791, 0.039823, 0.086105, 0.086105, 0.083561, 0.083561, 0.053282, 0.053282]"
CCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C(F)(F)F,"[-0.367719, 0.122894, -0.290361, 0.633817, -0.596335, -0.226701, 0.110163, -0.507125, 0.24985, -0.385173, -0.217852, 0.22974, -0.417259, 0.633255, -0.653957, -0.292459, -0.138215, 0.744666, -0.251998, -0.251998, -0.251998, 0.120084, 0.120084, 0.120084, 0.074893, 0.074893, 0.175655, 0.175655, 0.135588, 0.135588, 0.135588, 0.384315, 0.158087, 0.158087, 0.156165]"
CCN(CC)c1nc(Cl)cnc1I,"[-0.34819, 0.0338, -0.246192, 0.0338, -0.34819, 0.288234, -0.384741, 0.273128, -0.101565, 0.004213, -0.2811, 0.088303, -0.068903, 0.108985, 0.108985, 0.108985, 0.06443, 0.06443, 0.06443, 0.06443, 0.108985, 0.108985, 0.108985, 0.145768]"
C=C(C)[C@@H]1CC(=O)[C@]2(C)[C@@H](C1)OC(=O)[C@H]2C(=O)OCC,"[-0.435471, 0.189946, -0.387958, 0.012817, -0.3033, 0.505464, -0.523784, 0.019213, -0.379549, 0.165773, -0.232624, -0.306235, 0.656496, -0.580869, -0.329934, 0.643133, -0.597504, -0.282187, 0.123286, -0.365882, 0.142567, 0.142567, 0.121898, 0.121898, 0.121898, 0.074239, 0.131494, 0.131494, 0.1356, 0.1356, 0.1356, 0.090047, 0.108417, 0.108417, 0.19287, 0.076997, 0.076997, 0.120189, 0.120189, 0.120189]"
S(=O)(=O)(Nc1c(O)ccc(C(O)C[NH2+]C2(C)CC2)c1)C,"[1.306335, -0.649071, -0.637402, -0.569517, 0.106628, 0.251331, -0.547815, -0.208041, -0.125449, -0.001721, 0.195782, -0.613512, -0.087301, -0.234231, 0.299586, -0.424326, -0.284067, -0.290047, -0.20258, -0.575885, 0.395662, 0.39505, 0.133835, 0.135635, 0.074418, 0.424456, 0.1114, 0.123836, 0.36437, 0.357934, 0.128499, 0.140093, 0.143464, 0.137762, 0.143353, 0.134655, 0.142153, 0.140667, 0.226301, 0.214024, 0.223736]"
O=C([O-])Cc1cn2ccc(C=Cc3ccccc3)cc2n1,"[-0.832208, 0.752507, -0.844123, -0.335511, 0.242976, -0.223095, 0.067633, -0.004059, -0.212723, 0.133185, -0.14886, -0.131372, 0.096055, -0.147391, -0.099088, -0.107334, -0.099088, -0.147391, -0.256424, 0.299042, -0.643737, 0.131284, 0.131284, 0.164784, 0.150253, 0.133369, 0.115493, 0.117892, 0.111167, 0.108124, 0.106145, 0.108124, 0.111167, 0.15192]"
CC1=CC=CN2C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C12,"[-0.361606, 0.058428, -0.087356, -0.174916, 0.034345, -0.172321, 0.700359, -0.625871, -0.466842, 0.055718, 0.696751, -0.227329, -0.227329, -0.227329, 0.696751, -0.227329, -0.227329, -0.227329, -0.524364, 0.349129, 0.126217, 0.126217, 0.126217, 0.138592, 0.143959, 0.135058, 0.389507]"
CCC(=O)N(c1ccccc1)C1CC(C)N(C(C)=O)c2ccccc21,"[-0.302643, -0.220101, 0.555285, -0.65445, -0.238519, 0.168669, -0.166333, -0.079266, -0.103431, -0.079266, -0.166333, 0.110239, -0.233542, 0.180845, -0.392542, -0.209953, 0.613625, -0.491606, -0.6832, 0.143153, -0.170964, -0.094848, -0.100938, -0.126992, -0.032545, 0.105589, 0.105589, 0.105589, 0.116621, 0.116621, 0.122104, 0.111149, 0.110745, 0.111149, 0.122104, 0.079509, 0.10101, 0.10101, 0.06192, 0.121546, 0.121546, 0.121546, 0.160308, 0.160308, 0.160308, 0.130618, 0.109095, 0.110408, 0.109267]"
Clc1ccccc1C1=Nc2nnnn2C(c2cccs2)C1,"[-0.099027, 0.125646, -0.162546, -0.0531, -0.103405, -0.092897, -0.06121, 0.356987, -0.454732, 0.410229, -0.388057, -0.123458, -0.151223, 0.029891, 0.1126, -0.047264, -0.158205, -0.118771, -0.180709, 0.069654, -0.302316, 0.144342, 0.123369, 0.123155, 0.125792, 0.13839, 0.145058, 0.1357, 0.165909, 0.154872, 0.135325]"
O=C1N(CC)c2c(cc(C)cc2C#N)Oc2ncccc21,"[-0.611658, 0.529428, -0.16574, 0.028843, -0.351542, 0.040028, 0.188001, -0.215737, 0.194983, -0.377592, -0.166803, -0.011979, 0.323763, -0.487492, -0.280995, 0.398882, -0.44914, 0.146542, -0.150674, 0.001935, -0.191582, 0.087379, 0.08413, 0.114279, 0.115685, 0.126562, 0.160981, 0.129098, 0.130691, 0.128435, 0.147882, 0.109513, 0.138675, 0.135217]"
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/c1ccc(CC)cc1,"[-0.687539, 0.605626, -0.458801, 0.280017, -0.379854, 0.109298, 0.071543, -0.569868, 0.120827, -0.635904, 0.109298, -0.620486, 0.112691, -0.619435, -0.278904, -0.044036, 0.068468, -0.128311, -0.155186, 0.114837, -0.120823, -0.316334, -0.155186, -0.128311, 0.362121, 0.058773, 0.062214, 0.070429, 0.070429, 0.448701, 0.058081, 0.388604, 0.062214, 0.435686, 0.076256, 0.436083, 0.15223, 0.109291, 0.112416, 0.113701, 0.079981, 0.079981, 0.101022, 0.101022, 0.101022, 0.113701, 0.112416]"
COC1(CNC(=O)c2ccncc2)C2CC3CC(C2)CC1C3,"[-0.129337, -0.29604, 0.209405, -0.076836, -0.381596, 0.551484, -0.67258, 0.006666, -0.150663, 0.113284, -0.414912, 0.113284, -0.150663, -0.046629, -0.181682, 0.040386, -0.190469, 0.040386, -0.181682, -0.181682, -0.046629, -0.181682, 0.093463, 0.093463, 0.093463, 0.08463, 0.08463, 0.31743, 0.137999, 0.098328, 0.098328, 0.137999, 0.06418, 0.075104, 0.075104, 0.049369, 0.070264, 0.070264, 0.049369, 0.075104, 0.075104, 0.075104, 0.075104, 0.06418, 0.075104, 0.075104]"
CCNc1nnc(-c2nc(-c3ccccc3)oc2N)s1,"[-0.348475, 0.076337, -0.364791, 0.31567, -0.454795, -0.30713, 0.144488, -0.071228, -0.471244, 0.331758, -0.012666, -0.112584, -0.097792, -0.095256, -0.096699, -0.122008, -0.245034, 0.430815, -0.627443, -0.028063, 0.111851, 0.117464, 0.116498, 0.070257, 0.057847, 0.349343, 0.108879, 0.114621, 0.108172, 0.113757, 0.114091, 0.360936, 0.412428]"
CCOc1cccc2c(CO)cn(C(C)(C)C(=O)[O-])c12,"[-0.373185, 0.114543, -0.221079, 0.192579, -0.275156, -0.107288, -0.187947, -0.014783, -0.127626, 0.123412, -0.653782, -0.098846, -0.037075, 0.187151, -0.397612, -0.397612, 0.661097, -0.803753, -0.794322, 0.014762, 0.116852, 0.116852, 0.116852, 0.065532, 0.065532, 0.127727, 0.106261, 0.11203, 0.060644, 0.060644, 0.418399, 0.131061, 0.116355, 0.116355, 0.116355, 0.116355, 0.116355, 0.116355]"
COc1cccc2c1OC(c1cccc(F)c1)NC2=O,"[-0.129575, -0.227564, 0.16253, -0.197698, -0.091451, -0.105719, -0.162749, 0.153154, -0.30012, 0.313207, 0.046529, -0.154853, -0.054545, -0.231503, 0.307184, -0.169012, -0.274891, -0.47038, 0.589163, -0.686179, 0.110123, 0.110123, 0.110123, 0.138462, 0.12168, 0.114701, 0.053777, 0.120565, 0.119678, 0.151277, 0.160862, 0.373104]"
CSc1ccccc1CC(=O)NC1c2ccccc2C[NH2+]C1C,"[-0.346119, -0.124024, 0.008546, -0.118907, -0.093562, -0.076582, -0.152281, 0.087456, -0.325366, 0.611876, -0.664356, -0.425834, 0.073688, -0.005803, -0.128217, -0.09647, -0.097931, -0.146337, 0.030461, -0.038073, -0.208045, 0.153493, -0.39669, 0.139454, 0.139454, 0.139454, 0.112406, 0.115146, 0.112686, 0.123849, 0.136627, 0.136627, 0.304743, 0.101637, 0.113945, 0.108381, 0.112444, 0.120736, 0.123803, 0.123803, 0.368853, 0.368853, 0.085772, 0.130135, 0.130135, 0.130135]"
N#CC1(c2ccccc2)CCCN1C(=O)c1ccco1,"[-0.509135, 0.308424, 0.174701, 0.022098, -0.133975, -0.088409, -0.096022, -0.088409, -0.133975, -0.184204, -0.1267, -0.015739, -0.192947, 0.468192, -0.630391, 0.058552, -0.176467, -0.19248, 0.059709, -0.15544, 0.114199, 0.113795, 0.108447, 0.113795, 0.114199, 0.11548, 0.11548, 0.096947, 0.096947, 0.086852, 0.086852, 0.170212, 0.156778, 0.142634]"
O=C(OCC)/C=C/c1c2c(oc1CO)ccc(O)c2,"[-0.656156, 0.641425, -0.300917, 0.128564, -0.367419, -0.297555, 0.010492, -0.087382, -0.009675, 0.16476, -0.195917, 0.163112, 0.053769, -0.610518, -0.162765, -0.241007, 0.324318, -0.577906, -0.263149, 0.071258, 0.068535, 0.121858, 0.117314, 0.117263, 0.15317, 0.112474, 0.099222, 0.083055, 0.43918, 0.145296, 0.148095, 0.467878, 0.139328]"
O=C(c1ccccc1)C(c1ccccc1)n1ccccc1=O,"[-0.505896, 0.42849, -0.045916, -0.093914, -0.096836, -0.066653, -0.096836, -0.093914, -0.049058, 0.046375, -0.139949, -0.08379, -0.098602, -0.08379, -0.139949, -0.089526, 0.050486, -0.199921, 0.007742, -0.283708, 0.516516, -0.69906, 0.119165, 0.117577, 0.113745, 0.117577, 0.119165, 0.130637, 0.118374, 0.109966, 0.107918, 0.109966, 0.118374, 0.127956, 0.13337, 0.129526, 0.144393]"
CCc1nc(N)ncc1-c1nnnn1-c1ccccc1,"[-0.302943, -0.155987, 0.326081, -0.567355, 0.627922, -0.658843, -0.535631, 0.15826, -0.211865, 0.268254, -0.34211, -0.126442, -0.139987, 0.063461, 0.150202, -0.166303, -0.070746, -0.097022, -0.070746, -0.166303, 0.103651, 0.103651, 0.103651, 0.097858, 0.097858, 0.391832, 0.391832, 0.118915, 0.125323, 0.121288, 0.11563, 0.121288, 0.125323]"
CC(=O)Nc1c[nH]cc(I)c1=O,"[-0.498492, 0.683358, -0.711955, -0.383466, 0.067473, -0.041231, -0.165749, 0.064771, -0.154941, -0.074282, 0.345031, -0.654223, 0.170864, 0.170864, 0.170864, 0.328783, 0.150003, 0.377945, 0.154381]"
CCC([NH3+])c1cnn(Cc2ccccc2Br)c1,"[-0.323641, -0.142311, 0.181682, -0.477075, -0.078187, -0.038181, -0.41604, 0.195009, -0.095257, 0.029867, -0.119683, -0.091141, -0.076138, -0.139558, 0.060231, -0.120551, -0.114435, 0.104789, 0.104789, 0.104789, 0.092021, 0.092021, 0.090313, 0.393739, 0.393739, 0.393739, 0.14002, 0.114068, 0.114068, 0.113714, 0.115422, 0.119443, 0.128987, 0.149752]"
Cc1cccc(C)c1OCCCOCC(C)(C)[NH3+],"[-0.357247, 0.062886, -0.170432, -0.111806, -0.170432, 0.062886, -0.357247, 0.115405, -0.316588, 0.075022, -0.194576, 0.06017, -0.262344, -0.044974, 0.366784, -0.424633, -0.424633, -0.526175, 0.118463, 0.118463, 0.118463, 0.111948, 0.10569, 0.111948, 0.118463, 0.118463, 0.118463, 0.060727, 0.060727, 0.095535, 0.095535, 0.055503, 0.055503, 0.074219, 0.074219, 0.130442, 0.130442, 0.130442, 0.130442, 0.130442, 0.130442, 0.40765, 0.40765, 0.40765]"
OC(C([NH2+]Cc1c2c3c(cc1)-c1c(cccc1)-c3ccc2)(CO)C)C,"[-0.631305, 0.226101, 0.184511, -0.249411, -0.06038, 0.024394, 0.027418, -0.040481, 0.022643, -0.11442, -0.13443, 0.009637, 0.013566, -0.132572, -0.10117, -0.104694, -0.133163, 0.019615, -0.116005, -0.081174, -0.14583, 0.024657, -0.539845, -0.426248, -0.432857, 0.396571, 0.070227, 0.359604, 0.311616, 0.137487, 0.126928, 0.12399, 0.130575, 0.116408, 0.107916, 0.108341, 0.119847, 0.120756, 0.112214, 0.111789, 0.097717, 0.084467, 0.437549, 0.143814, 0.139181, 0.134855, 0.13117, 0.13805, 0.130373]"
ClS(=O)(=O)c1c2occc2c(OC)c(C([O-])=O)c1O,"[-0.323939, 1.192691, -0.562056, -0.55755, -0.406548, 0.275058, -0.172365, 0.035801, -0.210342, -0.143223, 0.310536, -0.25704, -0.116949, -0.361217, 0.698912, -0.677007, -0.615222, 0.451798, -0.612557, 0.152565, 0.166106, 0.104314, 0.112617, 0.098497, 0.417118]"
CCOC(=O)C(C)(C)N1C(=O)COc2ccc(N)nc21,"[-0.360804, 0.125034, -0.261439, 0.566667, -0.63006, 0.215379, -0.398817, -0.398817, -0.218626, 0.512547, -0.56037, -0.077706, -0.245668, 0.075451, -0.128848, -0.271284, 0.434207, -0.714946, -0.449533, 0.243906, 0.118574, 0.118574, 0.118574, 0.071218, 0.071218, 0.129627, 0.129627, 0.129627, 0.129627, 0.129627, 0.129627, 0.126037, 0.126037, 0.148421, 0.142492, 0.362411, 0.362411]"
Ic1nc2ccccc2n1Cc1ccccc1,"[0.008067, 0.237679, -0.559401, 0.169165, -0.159788, -0.112392, -0.101324, -0.179287, 0.090463, -0.067203, -0.059464, 0.065969, -0.147627, -0.086323, -0.106969, -0.086323, -0.147627, 0.127622, 0.108718, 0.11259, 0.133377, 0.113696, 0.113696, 0.107311, 0.105798, 0.10647, 0.105798, 0.107311]"
S(=O)(=O)(C(F)(F)F)Cc1c2c(ccc1)CC[C@@H]([NH2+]CCC)C2,"[0.975306, -0.543395, -0.551176, 0.580447, -0.208135, -0.206588, -0.206035, -0.358837, 0.071774, 0.016864, 0.058221, -0.142106, -0.096722, -0.153741, -0.17063, -0.192666, 0.144083, -0.218941, -0.007809, -0.10734, -0.322326, -0.246759, 0.200666, 0.197585, 0.115512, 0.11366, 0.12342, 0.103134, 0.099208, 0.089685, 0.108653, 0.099805, 0.334589, 0.354582, 0.11086, 0.101644, 0.087, 0.079061, 0.109815, 0.102474, 0.105725, 0.132249, 0.117184]"
CCOC(=O)C#CC(O)c1ccc(C(O)C#CC(=O)OCC)cc1,"[-0.36525, 0.1214, -0.287448, 0.69367, -0.60972, -0.261584, 0.005842, 0.235126, -0.612359, 0.030357, -0.127841, -0.127841, 0.030357, 0.235126, -0.612359, 0.005842, -0.261584, 0.69367, -0.60972, -0.287448, 0.1214, -0.36525, -0.127841, -0.127841, 0.120255, 0.120255, 0.120255, 0.077057, 0.077057, 0.101183, 0.444531, 0.122527, 0.122527, 0.101183, 0.444531, 0.077057, 0.077057, 0.120255, 0.120255, 0.120255, 0.122527, 0.122527]"
COc1ccc(C2=CC(c3ccccc3)=Nc3nnc(N)n3N2)cc1,"[-0.130609, -0.239871, 0.271262, -0.234936, -0.085873, -0.020449, 0.224051, -0.32659, 0.332267, 0.010114, -0.126332, -0.091476, -0.094097, -0.091916, -0.12774, -0.508225, 0.381499, -0.44296, -0.481989, 0.478934, -0.689302, -0.045728, -0.293299, -0.101926, -0.210649, 0.114686, 0.104756, 0.1044, 0.13667, 0.118922, 0.15118, 0.117865, 0.109504, 0.108967, 0.111599, 0.114693, 0.401491, 0.386181, 0.301497, 0.127531, 0.135898]"
O=C1C(=O)C=CC2=C1Oc1c(ccc(O)c1O)/C2=C/C=C(O)O,"[-0.523121, 0.279922, 0.40744, -0.515571, -0.243856, -0.02104, -5.5e-05, 0.05647, -0.189785, 0.102525, -0.067126, -0.126185, -0.247457, 0.21152, -0.532335, 0.116412, -0.509852, 0.022729, -0.069141, -0.394338, 0.596613, -0.54081, -0.54081, 0.148102, 0.129499, 0.125528, 0.147394, 0.480701, 0.450395, 0.119653, 0.152426, 0.487075, 0.487075]"
CC(C)(C)OC(=O)N1Cc2ccsc2C(O)C1,"[-0.433201, 0.4544, -0.433201, -0.433201, -0.353159, 0.699854, -0.674053, -0.228809, -0.038676, 0.031353, -0.166681, -0.190785, 0.051623, -0.10754, 0.233958, -0.633886, -0.086179, 0.126303, 0.126303, 0.126303, 0.126303, 0.126303, 0.126303, 0.126303, 0.126303, 0.126303, 0.093946, 0.093946, 0.136863, 0.163512, 0.049128, 0.445729, 0.094169, 0.094169]"
COc1cccc2sc(C(C)(O)C(=O)[O-])nc12,"[-0.121592, -0.222507, 0.212165, -0.244266, -0.064137, -0.176688, 0.013983, -0.029078, 0.135911, 0.220292, -0.395699, -0.624742, 0.638648, -0.765227, -0.7836, -0.32999, 0.05203, 0.102488, 0.102488, 0.102488, 0.135551, 0.116485, 0.127124, 0.129595, 0.129595, 0.129595, 0.409089]"
CCOC1CC([NH+](C)CC2=CCCOC2)C12CCCCC2,"[-0.379248, 0.11193, -0.32276, 0.165624, -0.285576, 0.048476, 0.01317, -0.254027, -0.089377, -0.007055, -0.128971, -0.158593, 0.071309, -0.345271, 0.023723, 0.048271, -0.18203, -0.115294, -0.126125, -0.115294, -0.18203, 0.115234, 0.115234, 0.115234, 0.057394, 0.057394, 0.045875, 0.121466, 0.121466, 0.109079, 0.284249, 0.150744, 0.150744, 0.150744, 0.135897, 0.135897, 0.123481, 0.096883, 0.096883, 0.063524, 0.063524, 0.079734, 0.079734, 0.082137, 0.082137, 0.068493, 0.068493, 0.068105, 0.068105, 0.068493, 0.068493, 0.082137, 0.082137]"
CCNc1nc(NC(C)(C)C)nc(S(C)=O)n1,"[-0.354792, 0.091511, -0.381398, 0.596975, -0.684922, 0.602756, -0.434427, 0.41371, -0.419081, -0.419081, -0.419081, -0.490049, 0.326442, 0.604637, -0.463757, -0.726939, -0.594672, 0.113315, 0.113315, 0.113315, 0.059788, 0.059788, 0.34766, 0.345154, 0.118582, 0.118582, 0.118582, 0.118582, 0.118582, 0.118582, 0.118582, 0.118582, 0.118582, 0.177532, 0.177532, 0.177532]"
Cc1cc(CC([NH3+])C(=O)C2CCCC2)ccc1F,"[-0.362772, 0.048897, -0.197682, 0.083538, -0.221274, 0.07713, -0.454978, 0.442121, -0.502187, -0.093412, -0.138869, -0.112502, -0.114939, -0.146041, -0.134119, -0.223023, 0.224295, -0.159407, 0.124418, 0.124418, 0.124418, 0.122834, 0.118587, 0.118587, 0.119047, 0.398658, 0.398658, 0.398658, 0.08455, 0.075552, 0.075552, 0.06803, 0.06803, 0.06803, 0.06803, 0.075552, 0.075552, 0.132362, 0.1457]"
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]"
N#CC(C(=O)[O-])C(c1ccccc1)c1ccccc1,"[-0.558672, 0.372421, -0.193202, 0.717284, -0.819207, -0.741829, -0.043568, 0.066208, -0.147914, -0.097177, -0.110178, -0.097177, -0.147914, 0.066208, -0.147914, -0.097177, -0.110178, -0.097177, -0.147914, 0.16899, 0.091283, 0.1083, 0.107228, 0.106348, 0.107228, 0.1083, 0.1083, 0.107228, 0.106348, 0.107228, 0.1083]"
N#CCc1c(I)[nH]c2ccccc12,"[-0.571689, 0.396281, -0.190445, -0.073549, 0.071129, -0.039825, -0.309378, 0.181218, -0.19326, -0.11392, -0.131456, -0.141701, -0.040068, 0.162282, 0.162282, 0.376289, 0.128669, 0.106849, 0.105519, 0.114773]"
CCC(C)N1C(=O)c2ccccc2NC1c1ccccn1,"[-0.322112, -0.133186, 0.184753, -0.385461, -0.258571, 0.512551, -0.638404, -0.162107, -0.079853, -0.129086, -0.060915, -0.195144, 0.239679, -0.475194, 0.180146, 0.180778, -0.171532, -0.020952, -0.1439, 0.106558, -0.38994, 0.100084, 0.100084, 0.100084, 0.077974, 0.077974, 0.049356, 0.116142, 0.116142, 0.116142, 0.107315, 0.110643, 0.109401, 0.131417, 0.30345, 0.054571, 0.139872, 0.124215, 0.132102, 0.094927]"
CCc1ccnc(I)c1OC1CC1,"[-0.32501, -0.103696, 0.087036, -0.18627, 0.1119, -0.39631, 0.112121, -0.087341, 0.123788, -0.285803, 0.162365, -0.273291, -0.269761, 0.10464, 0.106543, 0.111363, 0.09069, 0.098405, 0.134169, 0.099541, 0.08467, 0.130134, 0.121437, 0.120372, 0.128307]"
CC1=CC(C)=NC(=O)C1CNC(=O)C1=C(C)N(C(C)C)C(C)C1,"[-0.392711, 0.2601, -0.327812, 0.473678, -0.431, -0.627591, 0.622456, -0.642381, -0.207199, 0.054756, -0.418362, 0.533176, -0.703572, -0.278745, 0.272478, -0.409202, -0.211001, 0.2171, -0.392193, -0.392193, 0.18714, -0.394405, -0.181523, 0.135223, 0.135223, 0.135223, 0.149472, 0.150984, 0.150984, 0.150984, 0.166401, 0.081074, 0.081074, 0.321511, 0.135977, 0.135977, 0.135977, 0.050985, 0.116658, 0.116658, 0.116658, 0.116658, 0.116658, 0.116658, 0.050395, 0.114441, 0.114441, 0.114441, 0.089134, 0.089134]"
CNS(=O)(=O)c1c(Cl)csc1C(=O)OC,"[-0.155699, -0.487448, 1.217948, -0.646053, -0.646053, -0.183806, 0.140973, -0.073675, -0.237033, 0.25365, -0.136674, 0.609089, -0.565945, -0.240982, -0.131372, 0.107814, 0.107814, 0.107814, 0.37686, 0.222657, 0.120041, 0.120041, 0.120041]"
CCOC(=O)N(c1ccccc1)c1cc(=O)n2ccccc2n1,"[-0.361555, 0.130089, -0.291554, 0.716551, -0.652049, -0.282141, 0.187353, -0.169726, -0.081075, -0.108162, -0.081075, -0.169726, 0.425391, -0.434746, 0.540205, -0.664988, -0.08419, 0.047444, -0.148175, -0.011537, -0.20427, 0.375681, -0.541669, 0.119519, 0.119519, 0.119519, 0.074416, 0.074416, 0.133381, 0.111865, 0.111456, 0.111865, 0.133381, 0.174817, 0.129346, 0.150503, 0.140926, 0.158992]"
CC1(C)C[NH2+]Cc2c3c(cc(Br)c21)OCCO3,"[-0.388595, 0.194784, -0.401539, -0.067798, -0.18718, -0.016308, -0.055809, 0.094297, 0.165659, -0.254228, 0.066212, -0.108515, -0.052249, -0.255789, 0.014143, 0.015432, -0.236888, 0.117328, 0.117328, 0.117328, 0.117328, 0.117328, 0.117328, 0.11965, 0.11965, 0.368493, 0.368493, 0.121434, 0.121434, 0.155355, 0.099109, 0.099109, 0.098838, 0.098838]"
O=c1cc(-c2ccccc2)ncn1C1CC[NH2+]CC1,"[-0.667413, 0.545755, -0.367658, 0.287448, 0.019188, -0.12611, -0.093882, -0.092108, -0.093882, -0.12611, -0.486114, 0.234482, -0.120977, 0.115795, -0.224632, 0.002788, -0.204407, 0.002788, -0.224632, 0.1703, 0.113934, 0.113448, 0.111072, 0.113448, 0.113934, 0.139069, 0.079253, 0.11788, 0.11788, 0.108817, 0.108817, 0.379215, 0.379215, 0.108817, 0.108817, 0.11788, 0.11788]"
O=S1(=O)CCCN1Cc1nnc(-c2ccccc2F)o1,"[-0.674015, 1.234369, -0.657507, -0.324643, -0.112836, -0.020527, -0.315689, -0.110744, 0.389685, -0.332871, -0.351517, 0.378149, -0.135133, -0.072123, -0.116396, -0.039097, -0.22744, 0.290901, -0.148395, -0.21307, 0.190503, 0.190503, 0.106635, 0.106635, 0.079967, 0.079967, 0.13836, 0.13836, 0.123067, 0.123653, 0.123673, 0.157575]"
CN(c1cccc(F)n1)C1C2CCOC2C1(C)C,"[-0.216353, -0.131023, 0.365902, -0.270059, 0.011834, -0.33119, 0.465467, -0.185519, -0.56395, 0.024355, -0.097652, -0.192544, 0.075168, -0.397752, 0.116441, 0.139431, -0.382323, -0.382323, 0.107867, 0.107867, 0.107867, 0.131986, 0.125453, 0.153422, 0.075494, 0.085424, 0.093311, 0.093311, 0.06842, 0.06842, 0.052534, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451, 0.113451]"
CC(C[NH+]1CC[NH2+]CC1)C(O)c1c(O)cc(O)cc1O,"[-0.365828, -0.021179, -0.087347, 0.001666, -0.087904, -0.039905, -0.207681, -0.039905, -0.087904, 0.238605, -0.635379, -0.285945, 0.338388, -0.519593, -0.454211, 0.390892, -0.572501, -0.454211, 0.338388, -0.519593, 0.113229, 0.113229, 0.113229, 0.083658, 0.11312, 0.11312, 0.332706, 0.147854, 0.147854, 0.135106, 0.135106, 0.384716, 0.384716, 0.135106, 0.135106, 0.147854, 0.147854, 0.046375, 0.3975, 0.468781, 0.16461, 0.476925, 0.16461, 0.468781]"
O=C(CC1OCCc2ccsc21)N1CCCC(n2cncn2)C1,"[-0.658162, 0.551281, -0.347727, 0.215585, -0.341661, 0.071865, -0.196598, 0.064845, -0.173094, -0.194605, 0.050962, -0.119289, -0.168243, -0.036059, -0.14208, -0.189101, 0.07058, 0.136189, 0.106322, -0.516552, 0.172679, -0.410799, -0.09143, 0.135245, 0.148967, 0.041742, 0.075558, 0.058467, 0.106095, 0.095034, 0.134289, 0.162122, 0.100916, 0.087102, 0.088786, 0.09774, 0.095647, 0.099486, 0.092575, 0.174599, 0.143551, 0.105339, 0.101831]"
C[NH+]1CCCC1C(O)(c1ccccc1)c1ccccc1,"[-0.233102, 0.019044, -0.037886, -0.133743, -0.185567, 0.042771, 0.233126, -0.594071, 0.00413, -0.130962, -0.094111, -0.101795, -0.094111, -0.130962, 0.00413, -0.130962, -0.094111, -0.101795, -0.094111, -0.130962, 0.133642, 0.133642, 0.133642, 0.337942, 0.11252, 0.11252, 0.091782, 0.091782, 0.103013, 0.103013, 0.105934, 0.431838, 0.111061, 0.109204, 0.106358, 0.109204, 0.111061, 0.111061, 0.109204, 0.106358, 0.109204, 0.111061]"
N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1,"[-0.561028, 0.404075, -0.252184, 0.113779, -0.014878, -0.135092, -0.106593, -0.09299, -0.157524, 0.07518, -0.191341, -0.012237, -0.231628, 0.635738, -0.676091, -0.448328, 0.250046, -0.182281, -0.149898, 0.130734, -0.163774, -0.149898, -0.182281, 0.161378, 0.161378, 0.075264, 0.111869, 0.109897, 0.106069, 0.115224, 0.108115, 0.108115, 0.085176, 0.085176, 0.336351, 0.134379, 0.132863, 0.132863, 0.134379]"
CN(C)c1ccc(OC2CC2)c(I)n1,"[-0.218346, -0.173165, -0.218346, 0.326428, -0.203729, -0.134756, 0.171435, -0.272392, 0.164422, -0.267926, -0.267926, 0.105075, -0.107975, -0.404409, 0.102797, 0.102797, 0.102797, 0.102797, 0.102797, 0.102797, 0.146, 0.150303, 0.082078, 0.126612, 0.126612, 0.126612, 0.126612]"
S=c1n(N)c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]1,"[-0.746212, 0.315492, 0.091029, -0.544716, 0.20907, 0.065398, -0.412131, 0.568171, -0.659157, -0.056476, -0.114475, -0.090307, -0.089438, -0.092382, -0.109298, 0.081795, -0.362208, -0.362072, -0.327539, -0.144336, 0.338035, 0.335705, 0.078018, 0.325191, 0.119213, 0.11433, 0.112696, 0.115153, 0.116206, 0.064476, 0.115387, 0.11038, 0.10758, 0.118205, 0.114236, 0.100864, 0.394115]"
COc1cc(-c2nccs2)cc(N)c1OC(C)C(=O)[O-],"[-0.126208, -0.244786, 0.17014, -0.274142, 0.059963, 0.160955, -0.418456, 0.035112, -0.222442, 0.064097, -0.273887, 0.23103, -0.66193, 0.042762, -0.295813, 0.120614, -0.385861, 0.676426, -0.791575, -0.840224, 0.106072, 0.106072, 0.106072, 0.119256, 0.123125, 0.180248, 0.133996, 0.338029, 0.338029, 0.052257, 0.123691, 0.123691, 0.123691]"
Cl[C@@H](c1nc(SC)nc(N)c1C)c1ccccc1,"[-0.181228, 0.029298, 0.204388, -0.508362, 0.380095, -0.089976, -0.336823, -0.593353, 0.462941, -0.642492, -0.090706, -0.349363, 0.062664, -0.137462, -0.089832, -0.103144, -0.089832, -0.137462, 0.119538, 0.142844, 0.142844, 0.142844, 0.381686, 0.381686, 0.119185, 0.119185, 0.119185, 0.108686, 0.109376, 0.105533, 0.109376, 0.108686]"
Cc1nc(C(NC(=O)N2C(C)CCCC2C)c2ccccc2)n[nH]1,"[-0.431177, 0.42646, -0.565775, 0.296958, 0.074139, -0.502691, 0.64288, -0.708799, -0.271487, 0.188561, -0.389248, -0.181283, -0.109164, -0.181283, 0.188561, -0.389248, 0.048656, -0.142191, -0.091644, -0.106009, -0.091644, -0.142191, -0.412798, -0.159548, 0.151227, 0.151227, 0.151227, 0.092703, 0.286956, 0.051155, 0.114688, 0.114688, 0.114688, 0.082736, 0.082736, 0.071271, 0.071271, 0.082736, 0.082736, 0.051155, 0.114688, 0.114688, 0.114688, 0.106889, 0.108921, 0.105196, 0.108921, 0.106889, 0.375885]"
CC1(C)C(C[NH3+])C1c1cccc(Br)c1,"[-0.384537, 0.189928, -0.384537, -0.151295, 0.04358, -0.437131, -0.144425, 0.121405, -0.14962, -0.069633, -0.162823, 0.12325, -0.15593, -0.205997, 0.113552, 0.113552, 0.113552, 0.113552, 0.113552, 0.113552, 0.110179, 0.098151, 0.098151, 0.392582, 0.392582, 0.392582, 0.108902, 0.120083, 0.113505, 0.128619, 0.13112]"
Brc1occc1CC[NH+]1CC[NH2+]CC1,"[-0.060216, 0.116131, -0.164356, 0.034041, -0.249598, 0.002579, -0.171821, -0.050531, -0.002065, -0.083252, -0.037171, -0.192805, -0.037171, -0.083252, 0.137392, 0.165788, 0.114239, 0.114239, 0.118035, 0.118035, 0.330527, 0.147737, 0.147737, 0.13359, 0.13359, 0.377962, 0.377962, 0.13359, 0.13359, 0.147737, 0.147737]"
C[NH+]1CCN(c2ccc(-c3nccn3C3C[NH2+]CC3O)cc2)CC1,"[-0.260394, 0.090699, -0.07655, -0.06353, -0.176434, 0.198017, -0.209412, -0.099076, -0.045781, 0.258001, -0.579975, -0.054798, -0.107884, -0.033554, 0.030895, -0.058726, -0.178307, -0.086121, 0.204199, -0.590154, -0.099076, -0.209412, -0.06353, -0.07655, 0.142515, 0.142515, 0.142515, 0.339234, 0.121909, 0.121909, 0.102507, 0.102507, 0.129666, 0.117973, 0.126375, 0.143598, 0.097172, 0.128921, 0.128921, 0.372534, 0.372534, 0.12378, 0.12378, 0.067925, 0.442196, 0.117973, 0.129666, 0.102507, 0.102507, 0.121909, 0.121909]"
Cc1c(F)ccc(-c2cc(C(=O)[O-])[nH]c(=O)n2)c1F,"[-0.340989, -0.069825, 0.266082, -0.146527, -0.248084, -0.070393, -0.128955, 0.356007, -0.292096, 0.185759, 0.65854, -0.766178, -0.765036, -0.340832, 0.718467, -0.740664, -0.589583, 0.234179, -0.136821, 0.128883, 0.128883, 0.128883, 0.156974, 0.137277, 0.155286, 0.380762]"
Cc1[nH]c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c1C,"[-0.375936, 0.149237, -0.43335, 0.65249, -0.707347, -0.370053, 1.18574, -0.587557, -0.587557, -0.130855, -0.040617, -0.154527, 0.187936, -0.118259, -0.154527, -0.040617, 0.098399, -0.378859, 0.13213, 0.13213, 0.13213, 0.405236, 0.145083, 0.161248, 0.161248, 0.145083, 0.130658, 0.130658, 0.130658]"
CCOc1ccc(F)c(C(=O)NC(C)(CC)c2nccs2)c1F,"[-0.365769, 0.124992, -0.259522, 0.129013, -0.183801, -0.216734, 0.272832, -0.152953, -0.277458, 0.591538, -0.619855, -0.447199, 0.28038, -0.400113, -0.161313, -0.317226, 0.124516, -0.399169, 0.024019, -0.22271, 0.08071, 0.19118, -0.124344, 0.11761, 0.11761, 0.11761, 0.06701, 0.06701, 0.145018, 0.154223, 0.35557, 0.129586, 0.129586, 0.129586, 0.089513, 0.089513, 0.10466, 0.10466, 0.10466, 0.125496, 0.180065]"
Cc1noc(C=Cc2ccccc2OCC[NH+]2CCCCC2)n1,"[-0.423003, 0.438299, -0.354235, -0.097086, 0.420765, -0.231551, -0.043404, -0.019202, -0.108918, -0.129359, -0.057102, -0.229374, 0.215322, -0.260313, 0.031257, -0.094538, -0.000894, -0.049568, -0.153005, -0.129519, -0.153005, -0.049568, -0.549431, 0.158837, 0.158837, 0.158837, 0.171027, 0.131363, 0.120815, 0.11347, 0.115782, 0.14705, 0.101454, 0.101454, 0.141723, 0.141723, 0.250677, 0.122401, 0.122401, 0.089233, 0.089233, 0.083924, 0.083924, 0.089233, 0.089233, 0.122401, 0.122401]"
CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1,"[-0.365601, 0.12394, -0.295238, 0.622512, -0.615567, -0.264018, 0.298053, -0.411796, -0.396535, 0.61198, -0.626743, -0.179997, 0.3619, -0.497468, -0.028643, 0.170248, -0.234468, -0.19897, 0.019871, -0.180878, 0.119703, 0.119703, 0.119703, 0.071097, 0.071097, 0.144429, 0.144429, 0.144429, 0.380664, 0.2042, 0.126779, 0.16287, 0.149494, 0.128823]"
COc1ccc(OC)c2c(SC(CC(=O)[O-])C(=O)[O-])cc(C)nc12,"[-0.116458, -0.296707, 0.142703, -0.166429, -0.239429, 0.224892, -0.193298, -0.13599, -0.110929, 0.101294, -0.068173, -0.102737, -0.292294, 0.74686, -0.80907, -0.853733, 0.683638, -0.805299, -0.80943, -0.264608, 0.35346, -0.407414, -0.460642, 0.136674, 0.092056, 0.092056, 0.092056, 0.140758, 0.136411, 0.110102, 0.110102, 0.110102, 0.10222, 0.115706, 0.115706, 0.129988, 0.131953, 0.131953, 0.131953]"
COc1cc2c(c(OC)c1)C([NH3+])CC(C(=O)[O-])C2,"[-0.125807, -0.242387, 0.302232, -0.326604, 0.126335, -0.186963, 0.252787, -0.20991, -0.12989, -0.39101, 0.191772, -0.477556, -0.198032, -0.099679, 0.716487, -0.822212, -0.854899, -0.173306, 0.108573, 0.108573, 0.108573, 0.132787, 0.111207, 0.111207, 0.111207, 0.145124, 0.074036, 0.388019, 0.388019, 0.388019, 0.097249, 0.097249, 0.083949, 0.097426, 0.097426]"
Cc1ccc(S(=O)(=O)N2CC[NH+](C(C)(C)C[NH3+])CC2)cc1,"[-0.387247, 0.201979, -0.151765, -0.06856, -0.13993, 1.15439, -0.637926, -0.637926, -0.3256, -0.033363, -0.072655, -0.063553, 0.287574, -0.451887, -0.451887, -0.069766, -0.427408, -0.072655, -0.033363, -0.06856, -0.151765, 0.129803, 0.129803, 0.129803, 0.131863, 0.131171, 0.102619, 0.102619, 0.143683, 0.143683, 0.324513, 0.149503, 0.149503, 0.149503, 0.149503, 0.149503, 0.149503, 0.137847, 0.137847, 0.401321, 0.401321, 0.401321, 0.143683, 0.143683, 0.102619, 0.102619, 0.131171, 0.131863]"
O=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccccc1,"[-0.651377, 1.204503, -0.648945, -0.530617, -0.061964, 0.130619, -0.570385, 0.008727, -0.141845, -0.08791, -0.100385, -0.093478, -0.127617, 0.709676, -0.249254, -0.243424, -0.238393, -0.127519, -0.085205, -0.084901, -0.060638, -0.08741, -0.076184, 0.349074, 0.101052, 0.101052, 0.453865, 0.118783, 0.110198, 0.109077, 0.110198, 0.118783, 0.134, 0.126226, 0.121386, 0.126226, 0.134]"
NS(=O)(=O)c1cc(I)ncc1OC1CC1,"[-0.810568, 1.287444, -0.645235, -0.651772, -0.170638, -0.126474, 0.191238, -0.099524, -0.330722, -0.006188, 0.232586, -0.226699, 0.150129, -0.25792, -0.269593, 0.409988, 0.402363, 0.163154, 0.135955, 0.096347, 0.136411, 0.124134, 0.134503, 0.131082]"
Clc1ccc(Oc2ncc(C(=NO)N3CC[NH+](C)CC3)cc2)cc1,"[-0.146795, 0.14183, -0.143121, -0.1732, 0.239483, -0.287549, 0.432181, -0.487213, 0.116903, -0.060413, 0.243002, -0.330804, -0.45285, -0.170975, -0.050481, -0.06254, 0.043425, -0.251375, -0.065161, -0.066229, -0.019919, -0.255607, -0.170743, -0.135493, 0.144349, 0.155004, 0.108652, 0.446305, 0.097425, 0.076217, 0.125551, 0.142262, 0.344191, 0.147238, 0.142908, 0.142835, 0.130934, 0.13148, 0.085738, 0.112672, 0.136949, 0.152067, 0.150781, 0.140086]"
O=C([O-])c1ncc(Br)c(Cl)c1Br,"[-0.780051, 0.670017, -0.77991, 0.092272, -0.359941, 0.082341, 0.008131, -0.068164, 0.107309, -0.051033, -0.009781, -0.041506, 0.130317]"
O=c1cc(-c2ccccc2Cl)sc2nncn12,"[-0.545709, 0.587598, -0.313361, 0.103411, -0.016895, -0.108313, -0.092756, -0.062551, -0.15349, 0.122337, -0.118589, 0.098925, 0.241074, -0.350882, -0.289712, 0.13784, -0.136802, 0.196437, 0.133179, 0.121746, 0.124521, 0.142523, 0.179468]"
Cc1cc(Cl)cnc1I,"[-0.370078, 0.13074, -0.161667, 0.114005, -0.115504, 0.038943, -0.358803, 0.13982, -0.102106, 0.131805, 0.131805, 0.131805, 0.164058, 0.125176]"
CC(=O)NC(c1nc(C)c(CCO)s1)C(C)C,"[-0.486685, 0.666764, -0.705952, -0.448398, 0.08597, 0.152786, -0.46169, 0.218555, -0.37785, -0.055334, -0.180593, 0.140512, -0.641102, 0.004126, 0.085431, -0.36796, -0.36796, 0.156604, 0.156604, 0.156604, 0.339162, 0.079891, 0.127501, 0.127501, 0.127501, 0.10378, 0.10378, 0.049143, 0.049143, 0.438108, 0.063728, 0.110054, 0.110054, 0.110054, 0.110054, 0.110054, 0.110054]"
N1=C2\[C](NCCC/N=C3\C(=CC=CC=C3)NCCC/1)[CH]C=CC=C2,"[-0.441625, 0.251842, 0.176298, -0.374957, 0.025161, -0.170322, 0.022593, -0.441625, 0.251842, 0.176298, -0.270695, -0.077323, -0.164228, -0.073271, -0.229147, -0.374957, 0.025161, -0.170322, 0.022593, -0.270695, -0.077323, -0.164228, -0.073271, -0.229147, 0.323688, 0.063149, 0.063149, 0.085331, 0.085331, 0.06854, 0.06854, 0.126664, 0.099372, 0.099822, 0.110914, 0.131174, 0.323688, 0.063149, 0.063149, 0.085331, 0.085331, 0.06854, 0.06854, 0.126664, 0.099372, 0.099822, 0.110914, 0.131174]"
COC(=O)C(c1ccccc1)S(=O)(=O)N1CCOCC1,"[-0.131529, -0.232473, 0.637687, -0.568438, -0.343153, 0.085209, -0.13489, -0.087339, -0.089978, -0.087339, -0.13489, 1.162424, -0.612939, -0.612939, -0.294019, -0.058108, 0.043534, -0.344888, 0.043534, -0.058108, 0.118449, 0.118449, 0.118449, 0.18735, 0.121433, 0.11382, 0.112169, 0.11382, 0.121433, 0.093138, 0.093138, 0.080179, 0.080179, 0.080179, 0.080179, 0.093138, 0.093138]"
O=C(OC(=Cn1ccccc1=O)N1CCCC1)c1ccc(Cl)cc1,"[-0.570919, 0.615161, -0.289823, 0.307123, -0.28362, -0.021239, 0.04805, -0.202966, 0.001331, -0.282265, 0.512775, -0.727106, -0.180282, -0.007076, -0.135591, -0.137954, -0.01484, -0.090555, -0.053206, -0.160706, 0.18003, -0.127448, -0.159441, -0.057274, 0.144485, 0.129474, 0.13567, 0.127981, 0.144533, 0.066617, 0.066617, 0.083991, 0.083991, 0.083991, 0.083991, 0.066617, 0.066617, 0.128429, 0.148204, 0.148204, 0.128429]"
C[NH2+]C(C)(C)COc1ccccc1Br,"[-0.188439, -0.225178, 0.321729, -0.424503, -0.424503, -0.038325, -0.215155, 0.216965, -0.230425, -0.066812, -0.122945, -0.12618, -0.004009, -0.115715, 0.135867, 0.135867, 0.135867, 0.364586, 0.364586, 0.134351, 0.134351, 0.134351, 0.134351, 0.134351, 0.134351, 0.102275, 0.102275, 0.141407, 0.111438, 0.115422, 0.1278]"
Cc1nc(SCC(N)=O)n(-c2ccccc2)c1C,"[-0.370486, 0.160716, -0.566934, 0.219553, -0.066594, -0.283531, 0.692291, -0.691466, -0.728272, -0.084366, 0.170601, -0.173953, -0.078423, -0.105486, -0.078423, -0.173953, 0.086424, -0.377, 0.123591, 0.123591, 0.123591, 0.144389, 0.144389, 0.396133, 0.396133, 0.130412, 0.117508, 0.111963, 0.117508, 0.130412, 0.129893, 0.129893, 0.129893]"
CC(C)(C)OC(=O)N1CC=CCC1c1cccnc1,"[-0.432468, 0.456593, -0.432468, -0.432468, -0.352586, 0.680278, -0.644649, -0.272604, 0.003507, -0.157261, -0.100383, -0.160522, 0.104941, 0.007163, -0.076923, -0.131872, 0.094286, -0.436259, 0.061956, 0.125041, 0.125041, 0.125041, 0.125041, 0.125041, 0.125041, 0.125041, 0.125041, 0.125041, 0.085195, 0.085195, 0.113818, 0.105025, 0.103346, 0.103346, 0.061473, 0.12186, 0.128849, 0.092897, 0.095371]"
O=C1c2ccccc2S(=O)(=O)N1CS(=O)(=O)[O-],"[-0.551828, 0.527672, -0.058205, -0.064574, -0.060003, -0.058666, -0.066625, -0.122025, 1.167021, -0.565621, -0.565621, -0.29979, -0.191196, 1.303939, -0.77002, -0.77002, -0.757293, 0.137062, 0.132668, 0.136026, 0.159551, 0.168773, 0.168773]"
Cc1cccc(Cl)c1S(=O)(=O)N(C)CCF,"[-0.385647, 0.197888, -0.161697, -0.029587, -0.171092, 0.162765, -0.09289, -0.239873, 1.128488, -0.620025, -0.620025, -0.25173, -0.220676, -0.07638, 0.091396, -0.21477, 0.131175, 0.131175, 0.131175, 0.129164, 0.129529, 0.150098, 0.116103, 0.116103, 0.116103, 0.101221, 0.101221, 0.075394, 0.075394]"
O=c1c2ccccc2c2ccccc2c(=O)n1CCO,"[-0.581609, 0.535266, -0.102552, -0.095858, -0.091662, -0.071678, -0.128413, 0.045351, 0.048921, -0.130519, -0.07618, -0.090967, -0.092798, -0.100556, 0.538103, -0.544843, -0.227873, -0.06449, 0.108252, -0.625488, 0.123261, 0.121675, 0.119934, 0.12371, 0.124654, 0.11983, 0.121714, 0.120192, 0.109481, 0.097323, 0.05778, 0.069795, 0.440242]"
P([O-])(=O)(OC)COCCn1c2ncnc(N)c2nc1,"[1.233272, -0.83248, -0.828581, -0.42064, -0.076336, -0.223673, -0.206138, 0.035826, -0.042939, -0.059293, 0.256235, -0.435895, 0.262852, -0.499307, 0.437691, -0.633436, -0.062359, -0.398732, 0.114412, 0.046024, 0.073774, 0.053317, 0.060775, 0.051309, 0.05072, 0.038175, 0.091793, 0.096784, 0.06389, 0.324063, 0.3252, 0.103696]"
[O-]C(=O)c1c(O)c2c(cc1)C=CC(C/C(=C1/C=C(O)C(=O)C=C1)C)N2,"[-0.827638, 0.736784, -0.825325, -0.185089, 0.21212, -0.529796, 0.065802, 0.0289, -0.169182, -0.12874, -0.139766, -0.166072, 0.187101, -0.259228, 0.217662, -0.004382, -0.252877, 0.198995, -0.543433, 0.399235, -0.63244, -0.241303, -0.058994, -0.402109, -0.456855, 0.433802, 0.114519, 0.115835, 0.116709, 0.09974, 0.04708, 0.118251, 0.122126, 0.146953, 0.469724, 0.137079, 0.117356, 0.134427, 0.1465, 0.145234, 0.311297]"
COc1c(C#N)cnc2ccc(C(F)(F)F)cc12,"[-0.127105, -0.237232, 0.26071, -0.116296, 0.336537, -0.483636, 0.133667, -0.420009, 0.238296, -0.145863, -0.056105, -0.127662, 0.768257, -0.259543, -0.252399, -0.251629, -0.080234, -0.064861, 0.112312, 0.112312, 0.112312, 0.12819, 0.138202, 0.141703, 0.140075]"
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]"
O=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(-c2ccccc2)no1,"[-0.476077, 0.477903, -0.291772, -0.015387, 0.212551, -0.362971, -0.262395, 0.615877, -0.704635, -0.191793, 0.108615, -0.244803, -0.244803, 0.099651, -0.23526, 0.184343, 0.029319, -0.120025, -0.093069, -0.087402, -0.093069, -0.120025, -0.272534, -0.038721, 0.176009, 0.176009, 0.391799, 0.090264, 0.128947, 0.128947, 0.128947, 0.128947, 0.198313, 0.118043, 0.114799, 0.112613, 0.114799, 0.118043]"
Clc1cc2c(cc1)NS(=O)(=O)N[C@]2(C#CC(C)C)C1CC1,"[-0.153935, 0.130625, -0.171846, -0.076205, 0.228228, -0.178948, -0.144877, -0.545577, 1.370727, -0.645118, -0.645118, -0.613288, 0.313205, -0.199961, -0.076822, 0.160862, -0.356208, -0.356208, -0.095745, -0.221774, -0.221774, 0.128243, 0.145026, 0.136347, 0.403002, 0.38901, 0.074907, 0.111499, 0.111499, 0.111499, 0.111499, 0.111499, 0.111499, 0.097374, 0.114214, 0.114214, 0.114214, 0.114214]"
O=c1n(C)c(C(NC(=O)C(=O)N(C)C)(C)C)nc(C(=O)NC)c1O,"[-0.617757, 0.421717, -0.053899, -0.223379, 0.257799, 0.308484, -0.431755, 0.473688, -0.592282, 0.385718, -0.643231, -0.010093, -0.225157, -0.244913, -0.417192, -0.407244, -0.389724, 0.014391, 0.546638, -0.682828, -0.333191, -0.157432, 0.113377, -0.466163, 0.135448, 0.110345, 0.131385, 0.361671, 0.121146, 0.119857, 0.118015, 0.133967, 0.124802, 0.117173, 0.130297, 0.127553, 0.135168, 0.129578, 0.121057, 0.128632, 0.355097, 0.101048, 0.106259, 0.114626, 0.451306]"
O=C1N(c2ccccc2)C(=O)C[C@@H]1N(O)C(=O)CCCCCC,"[-0.544092, 0.513793, -0.234363, 0.185189, -0.173537, -0.081783, -0.101401, -0.081783, -0.173537, 0.592567, -0.563986, -0.334972, -0.018916, -0.052056, -0.450881, 0.550078, -0.596424, -0.277721, -0.103183, -0.123636, -0.130057, -0.072465, -0.326548, 0.133951, 0.114538, 0.113202, 0.114538, 0.133951, 0.169279, 0.169279, 0.137397, 0.431861, 0.131794, 0.131794, 0.071289, 0.071289, 0.069859, 0.069859, 0.066105, 0.066105, 0.058357, 0.058357, 0.095637, 0.095637, 0.095637]"
CC(=O)N1CC(CC(=O)[O-])c2cccc(Br)c21,"[-0.493552, 0.626332, -0.669356, -0.199126, -0.046889, 0.009134, -0.315566, 0.746625, -0.802746, -0.869111, 0.024633, -0.133173, -0.084102, -0.148889, 0.028315, -0.104547, 0.084008, 0.159417, 0.159417, 0.159417, 0.090603, 0.090603, 0.082617, 0.119496, 0.119496, 0.120732, 0.115866, 0.130349]"
Nc1nc2ccccc2n1CCCCn1c(N)nc2ccccc12,"[-0.710395, 0.527621, -0.715088, 0.16371, -0.1858, -0.127455, -0.128501, -0.188741, 0.085378, -0.146541, -0.019094, -0.150655, -0.150655, -0.019094, -0.146541, 0.527621, -0.710395, -0.715088, 0.16371, -0.1858, -0.127455, -0.128501, -0.188741, 0.085378, 0.386394, 0.386394, 0.12068, 0.103694, 0.106445, 0.122657, 0.098596, 0.098596, 0.086053, 0.086053, 0.086053, 0.086053, 0.098596, 0.098596, 0.386394, 0.386394, 0.12068, 0.103694, 0.106445, 0.122657]"
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]"
CCOC(=O)c1[nH]nc2c1C(C)CCC2C(C)C,"[-0.3624, 0.118578, -0.255714, 0.580413, -0.62731, -0.058486, -0.104357, -0.314894, 0.112278, -0.059659, 0.06806, -0.360633, -0.160079, -0.150548, -0.049744, 0.109002, -0.362926, -0.362926, 0.11933, 0.11933, 0.11933, 0.072598, 0.072598, 0.356051, 0.055912, 0.104332, 0.104332, 0.104332, 0.077219, 0.077219, 0.079383, 0.079383, 0.071379, 0.042325, 0.097715, 0.097715, 0.097715, 0.097715, 0.097715, 0.097715]"
O=C1C(=O)N(C[NH+]2CC=CCC2)c2ccc(Br)cc21,"[-0.418125, 0.361431, 0.427837, -0.473922, -0.197179, 0.031358, -0.030186, -0.043416, -0.153632, -0.10619, -0.139259, -0.039656, 0.17631, -0.164107, -0.063419, 0.083455, -0.126996, -0.081642, -0.121448, 0.162911, 0.162911, 0.314381, 0.140359, 0.140359, 0.125567, 0.108029, 0.108377, 0.108377, 0.119546, 0.119546, 0.162942, 0.149828, 0.155651]"
CNc1ccc(C2C[NH+](Cc3cccnc3NC)CCO2)nc1,"[-0.173993, -0.381504, 0.196605, -0.167731, -0.156648, 0.138715, 0.117469, -0.103385, 0.004867, -0.085531, -0.102891, -0.068204, -0.208393, 0.11952, -0.493155, 0.345103, -0.351109, -0.160398, -0.085024, 0.061014, -0.335889, -0.378079, -0.022217, 0.099144, 0.099144, 0.099144, 0.335644, 0.126972, 0.13237, 0.077619, 0.123275, 0.123275, 0.322123, 0.143106, 0.143106, 0.138692, 0.121131, 0.086537, 0.318672, 0.097353, 0.097353, 0.097353, 0.124609, 0.124609, 0.077718, 0.077718, 0.104186]"
Cc1cccc2[nH]c(C(F)(F)F)c(CC(=O)[O-])c(=O)c12,"[-0.372295, 0.177805, -0.186372, -0.049833, -0.218503, 0.23315, -0.279947, 0.005116, 0.72966, -0.232934, -0.232934, -0.232934, -0.068602, -0.309495, 0.744217, -0.801409, -0.862113, 0.396335, -0.597401, -0.180253, 0.119235, 0.119235, 0.119235, 0.115107, 0.113005, 0.14715, 0.364678, 0.120548, 0.120548]"
Clc1nccnc1N1CCCC(c2nc(-c3ccncc3)no2)C1,"[-0.092207, 0.182605, -0.356995, 0.046617, 0.051543, -0.331971, 0.240041, -0.203108, -0.026597, -0.149289, -0.142139, -0.092184, 0.419279, -0.517385, 0.317695, 0.067786, -0.152904, 0.112319, -0.410547, 0.112319, -0.152904, -0.300586, -0.075693, -0.063427, 0.120367, 0.113616, 0.084016, 0.084016, 0.083558, 0.083558, 0.089065, 0.089065, 0.118224, 0.134208, 0.101131, 0.101131, 0.134208, 0.090785, 0.090785]"
CCOC(=O)c1cn2cc(N)cc(C(F)(F)F)c2n1,"[-0.364517, 0.123532, -0.277104, 0.590808, -0.629216, 0.01199, -0.130209, 0.096334, -0.161895, 0.264542, -0.706902, -0.144401, -0.210586, 0.776836, -0.243973, -0.252213, -0.252568, 0.274309, -0.538425, 0.119022, 0.119022, 0.119022, 0.07268, 0.07268, 0.180121, 0.168472, 0.378032, 0.378032, 0.166573]"
O=c1n2c(c(C(=O)Nc3ccccc3)c3c1cccc3)NCC2,"[-0.670267, 0.506189, -0.147722, 0.330432, -0.346024, 0.58233, -0.631319, -0.409639, 0.246383, -0.205065, -0.085613, -0.129233, -0.085613, -0.205065, 0.118998, -0.128564, -0.084569, -0.124698, -0.061857, -0.162602, -0.383056, 0.021958, -0.025916, 0.335789, 0.126461, 0.109423, 0.105737, 0.109423, 0.126461, 0.108895, 0.112161, 0.113119, 0.112673, 0.350609, 0.084765, 0.084765, 0.100127, 0.100127]"
O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],"[-0.801565, 0.703877, -0.801824, -0.100488, -0.100488, 0.703877, -0.801565, -0.801824, -0.100488, 0.703877, -0.801565, -0.801824, -0.100488, 0.703877, -0.801565, -0.801824, -0.100488, 0.703877, -0.801565, -0.801824, -0.100488, 0.703877, -0.801565, -0.801824]"
COc1ccc2c(c1O)C(c1c(O)cccc1F)[NH2+]CC2,"[-0.129521, -0.22276, 0.116092, -0.211723, -0.172452, 0.054866, -0.126347, 0.186121, -0.488, 0.132453, -0.223858, 0.316951, -0.515347, -0.278527, -0.028404, -0.287402, 0.291255, -0.145959, -0.219299, 0.005122, -0.192515, 0.1054, 0.1054, 0.1054, 0.131063, 0.114245, 0.438709, 0.107112, 0.466026, 0.143718, 0.116996, 0.145721, 0.36116, 0.36116, 0.110297, 0.110297, 0.108276, 0.108276]"
COC(C)(C)C1Oc2cc(C)c(O)c(C)c2C1=O,"[-0.120153, -0.350156, 0.35015, -0.437472, -0.437472, -0.016066, -0.28171, 0.256992, -0.274032, 0.097797, -0.379272, 0.159046, -0.533435, 0.093116, -0.355658, -0.231867, 0.431833, -0.532721, 0.095488, 0.095488, 0.095488, 0.130895, 0.130895, 0.130895, 0.130895, 0.130895, 0.130895, 0.12039, 0.151719, 0.135158, 0.135158, 0.135158, 0.442467, 0.123065, 0.123065, 0.123065]"
O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ncsc2C1,"[-0.635194, 1.152845, -0.637006, -0.132516, -0.073449, -0.18032, 0.191382, 0.170178, -0.194134, -0.259774, 0.214662, -0.247828, -0.32931, -0.005164, -0.191278, 0.179608, -0.429683, 0.025099, 0.061582, -0.071362, -0.021202, 0.133325, 0.161857, 0.169546, 0.09945, 0.09945, 0.081239, 0.081239, 0.112768, 0.112768, 0.166872, 0.097173, 0.097173]"
Fc1c(=O)n(C(=O)C)c(=O)n(C(=O)c2c(C)cccc2)c1,"[-0.107643, 0.078501, 0.484865, -0.547549, -0.325854, 0.690647, -0.498452, -0.516337, 0.638471, -0.554062, -0.193186, 0.562893, -0.490418, -0.14292, 0.163282, -0.384519, -0.156483, -0.067334, -0.102114, -0.096502, -0.03606, 0.174054, 0.190798, 0.17883, 0.127752, 0.129965, 0.129608, 0.122151, 0.115983, 0.11966, 0.127768, 0.184207]"
S(=O)(=O)(c1c(-n2cncc2)c(C)c(C)c(C(=O)N=C(N)N)c1)C,"[1.205763, -0.668307, -0.668307, -0.182759, 0.116303, -0.043223, 0.146626, -0.525218, -0.033081, -0.103892, 0.05993, -0.364325, 0.127392, -0.378616, -0.08608, 0.603496, -0.658466, -0.766184, 0.724877, -0.697463, -0.697463, -0.095084, -0.543256, 0.141693, 0.131653, 0.161769, 0.129811, 0.129811, 0.129811, 0.133624, 0.133624, 0.133624, 0.388261, 0.388261, 0.388261, 0.388261, 0.13119, 0.205894, 0.205894, 0.205894]"
O=C(Cc1ncon1)Nc1cc(Cl)cc(Cl)c1,"[-0.664964, 0.644071, -0.369083, 0.40033, -0.503334, 0.260097, -0.044145, -0.333732, -0.41265, 0.287271, -0.283454, 0.196514, -0.126615, -0.264918, 0.196514, -0.126615, -0.283454, 0.194452, 0.194452, 0.185125, 0.370224, 0.161967, 0.159981, 0.161967]"
N#CC(C(=O)c1scnc1C1CC1)c1nnc2n1CCCCC2,"[-0.469922, 0.363092, -0.205619, 0.486604, -0.428272, -0.230841, 0.136859, 0.038913, -0.392781, 0.202648, -0.080519, -0.219101, -0.219101, 0.237813, -0.363717, -0.400895, 0.308811, -0.086975, -0.01381, -0.150043, -0.133435, -0.118046, -0.205424, 0.199546, 0.185326, 0.109571, 0.126134, 0.126134, 0.126134, 0.126134, 0.09602, 0.09602, 0.090415, 0.090415, 0.079385, 0.079385, 0.083823, 0.083823, 0.122748, 0.122748]"
O=C([O-])c1occc1-c1ccc(Br)cc1,"[-0.823728, 0.665927, -0.794925, 0.006715, -0.167251, 0.048984, -0.248903, -0.012628, 0.075198, -0.113553, -0.141931, 0.11137, -0.155513, -0.140299, -0.115691, 0.135526, 0.15834, 0.124633, 0.133017, 0.131379, 0.12333]"
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CSc1nncn1C,"[-0.381606, 0.218362, -0.495129, 0.116582, -0.090571, 0.069749, -0.118406, -0.153787, 0.151233, -0.153662, -0.155326, -0.129313, 0.151693, -0.394179, -0.1406, -0.128066, -0.067053, 0.205405, -0.392284, -0.385048, 0.082649, 0.040587, -0.232904, 0.132826, 0.128053, 0.135275, 0.108121, 0.116969, 0.116577, 0.135745, 0.133956, 0.123768, 0.145535, 0.140004, 0.13761, 0.119425, 0.122466, 0.180095, 0.149571, 0.128386, 0.127293]"
CCOC(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1,"[-0.362248, 0.125821, -0.299665, 0.782057, -0.578445, -0.305648, 0.360377, -0.409025, 0.322989, -0.388618, -0.458421, -0.018898, 0.503644, -0.520923, 0.400259, -0.412701, -0.330961, 0.400259, -0.412701, -0.520923, 0.121534, 0.121534, 0.121534, 0.080283, 0.080283, 0.189464, 0.13877, 0.13877, 0.13877, 0.13969, 0.13969, 0.13969, 0.154687, 0.13969, 0.13969, 0.13969]"
CCC(C)Nc1nnc(-c2nnc3sc(C)c(C)n23)s1,"[-0.325864, -0.130736, 0.209167, -0.393536, -0.353446, 0.326626, -0.435889, -0.151439, 0.037498, 0.234682, -0.350725, -0.375373, 0.214929, 0.0465, 0.000578, -0.349088, 0.173491, -0.38127, -0.074644, -0.00627, 0.104371, 0.104371, 0.104371, 0.08286, 0.08286, 0.060713, 0.118325, 0.118325, 0.118325, 0.367704, 0.138244, 0.138244, 0.138244, 0.13595, 0.13595, 0.13595]"
COC(=O)C(Sc1nncn1C)C(C)c1ccccc1,"[-0.128032, -0.226892, 0.613853, -0.596399, -0.159603, -0.050798, 0.192842, -0.368003, -0.360089, 0.098128, 0.055053, -0.238117, 0.016328, -0.359961, 0.066787, -0.14884, -0.085241, -0.10872, -0.085241, -0.14884, 0.117619, 0.117619, 0.117619, 0.132257, 0.174668, 0.130706, 0.130706, 0.130706, 0.072621, 0.118886, 0.118886, 0.118886, 0.111416, 0.105781, 0.106212, 0.105781, 0.111416]"
Cn1cc(C2NC(=O)c3cccnc3N2)c(-c2cccs2)n1,"[-0.262709, 0.252787, -0.111619, -0.144243, 0.309172, -0.451971, 0.580096, -0.71231, -0.214047, -0.002302, -0.198555, 0.148741, -0.500163, 0.396925, -0.465407, 0.130081, -0.021362, -0.158909, -0.116438, -0.191678, 0.054461, -0.463557, 0.134942, 0.134942, 0.134942, 0.14607, 0.083338, 0.373906, 0.120468, 0.129739, 0.096022, 0.352526, 0.14291, 0.129852, 0.163352]"
S(=O)(=O)(OCCn1c([N+]([O-])=O)cnc1C)c1ccc(C)cc1,"[1.225054, -0.613567, -0.62816, -0.367704, 0.068954, -0.074372, -0.055675, 0.024961, 0.584136, -0.457722, -0.420718, 0.019165, -0.496937, 0.409945, -0.444823, -0.147814, -0.061322, -0.149145, 0.199532, -0.388733, -0.150986, -0.065433, 0.083964, 0.088909, 0.117793, 0.126443, 0.163008, 0.165089, 0.163544, 0.164419, 0.128395, 0.132345, 0.129103, 0.128346, 0.133879, 0.132453, 0.133675]"
O=C([O-])c1ncc(OC2CC2)cc1I,"[-0.797253, 0.672146, -0.797916, 0.052142, -0.377147, 0.005214, 0.235529, -0.260014, 0.160731, -0.264891, -0.264891, -0.202659, 0.019447, -0.054974, 0.120254, 0.084693, 0.12948, 0.12948, 0.12948, 0.12948, 0.151666]"
O=C1c2c(cccc2)C(=O)C2=C1O[C@H](C(=C)C)[C@H]2O,"[-0.461737, 0.392409, -0.054765, -0.049295, -0.085123, -0.058383, -0.076531, -0.072368, 0.442419, -0.540216, -0.216021, 0.171461, -0.219846, 0.081528, 0.146935, -0.380394, -0.377408, 0.198721, -0.62726, 0.121244, 0.126067, 0.126067, 0.121971, 0.102793, 0.145743, 0.145743, 0.122653, 0.122653, 0.122653, 0.077948, 0.450336]"
N#CC1(C#N)C(c2ccccc2)OC23CCCCC2C1(C#N)C(=O)N3,"[-0.384656, 0.275431, 0.010073, 0.275431, -0.384656, 0.120685, 0.016537, -0.129136, -0.089698, -0.092123, -0.089698, -0.129136, -0.34142, 0.416535, -0.226334, -0.118532, -0.115013, -0.136358, -0.129417, -0.060556, 0.301246, -0.421581, 0.548518, -0.594854, -0.462716, 0.110103, 0.117586, 0.111428, 0.109943, 0.111428, 0.117586, 0.113531, 0.113531, 0.081074, 0.081074, 0.076579, 0.076579, 0.08964, 0.08964, 0.142184, 0.399518]"
Cn1c2sc3c(c2c(=O)n2nnnc12)CCCC3,"[-0.228431, 0.006547, 0.103542, 0.061786, -0.012016, 0.052262, -0.220487, 0.526739, -0.552843, -0.053778, -0.162297, -0.068012, -0.398358, 0.360031, -0.147407, -0.128141, -0.116918, -0.146692, 0.145371, 0.145371, 0.145371, 0.091473, 0.091473, 0.077887, 0.077887, 0.078946, 0.078946, 0.095874, 0.095874]"
C#CC(CC)(CC)NS(=O)(=O)c1ccccc1,"[-0.339716, -0.033769, 0.311722, -0.1357, -0.317141, -0.166743, -0.316074, -0.605571, 1.219824, -0.655086, -0.678429, -0.125844, -0.079305, -0.086871, -0.064009, -0.084062, -0.073784, 0.26848, 0.089923, 0.089923, 0.102288, 0.102288, 0.102288, 0.089923, 0.089923, 0.102288, 0.102288, 0.102288, 0.368325, 0.126775, 0.123597, 0.119588, 0.123597, 0.126775]"
Cc1sc(-n2cccc2)c(C(=O)Oc2cccc(C(N)=O)c2)c1C,"[-0.352714, 0.030263, 0.022496, 0.092953, 0.014487, -0.08966, -0.201021, -0.201021, -0.08966, -0.233529, 0.638304, -0.575381, -0.268405, 0.264955, -0.195224, -0.064979, -0.130291, -0.03154, 0.629771, -0.684156, -0.731057, -0.217803, 0.0783, -0.357391, 0.131544, 0.131544, 0.131544, 0.1329, 0.139, 0.139, 0.1329, 0.148932, 0.123474, 0.124493, 0.393446, 0.393446, 0.155168, 0.124971, 0.124971, 0.124971]"
Cn1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n(C)c12,"[-0.255965, 0.166148, -0.389, 0.037478, -0.273019, 0.541201, -0.593582, -0.240574, -0.046483, 0.088606, -0.121697, -0.134504, 0.086669, -0.11465, 0.096325, -0.110547, -0.186084, 0.598007, -0.61836, -0.110441, -0.219177, 0.213959, 0.13777, 0.13777, 0.13777, 0.152858, 0.111732, 0.111732, 0.117546, 0.142585, 0.135768, 0.133386, 0.133386, 0.133386]"
Cc1noc(C2CN(C(=O)Cc3c(C)noc3C)CCC2[NH+](C)C)n1,"[-0.420945, 0.440397, -0.35986, -0.082218, 0.409577, -0.16001, -0.037684, -0.171214, 0.554361, -0.653252, -0.268649, -0.12657, 0.251375, -0.38222, -0.401332, -0.098611, 0.265038, -0.40774, -0.028383, -0.209667, 0.089376, 0.05065, -0.250679, -0.250679, -0.538177, 0.158262, 0.158262, 0.158262, 0.160125, 0.102447, 0.102447, 0.143393, 0.143393, 0.142836, 0.142836, 0.142836, 0.150185, 0.150185, 0.150185, 0.095344, 0.095344, 0.126141, 0.126141, 0.115173, 0.3263, 0.149503, 0.149503, 0.149503, 0.149503, 0.149503, 0.149503]"
CC(NC(=O)c1ncc2n1CCCC2)c1ccccc1,"[-0.390431, 0.185126, -0.413251, 0.502846, -0.654581, 0.112575, -0.490552, -0.095907, 0.130015, -0.005813, -0.023613, -0.151652, -0.11833, -0.180912, 0.042586, -0.146976, -0.097073, -0.109417, -0.097073, -0.146976, 0.119429, 0.119429, 0.119429, 0.062688, 0.319015, 0.134047, 0.088651, 0.088651, 0.090112, 0.090112, 0.080294, 0.080294, 0.101706, 0.101706, 0.116121, 0.107612, 0.106376, 0.107612, 0.116121]"
Cc1ccc(Cl)cc1C(=CC(=O)[O-])C(F)(F)F,"[-0.375967, 0.11477, -0.13065, -0.160983, 0.155286, -0.151576, -0.207383, 0.035288, -0.117239, -0.199718, 0.727437, -0.794722, -0.824483, 0.769403, -0.253803, -0.253803, -0.253803, 0.122786, 0.122786, 0.122786, 0.121329, 0.13399, 0.140587, 0.157682]"
O=C([O-])/C=C1/C[C@@H]2CC[C@H](C1)[N@H+]2C1(c2ccccc2)CC1,"[-0.821247, 0.758476, -0.839747, -0.35672, 0.140838, -0.233427, 0.12707, -0.178674, -0.178674, 0.12707, -0.233427, -0.115107, 0.17845, 0.013637, -0.13504, -0.089318, -0.097625, -0.089318, -0.13504, -0.268411, -0.268411, 0.149606, 0.117888, 0.117888, 0.095903, 0.101505, 0.101505, 0.101505, 0.101505, 0.095903, 0.117888, 0.117888, 0.326098, 0.121634, 0.110811, 0.110544, 0.110811, 0.121634, 0.143532, 0.143532, 0.143532, 0.143532]"
CCOc1ccc(F)c(C(=O)Nc2nc[nH]n2)c1F,"[-0.366743, 0.125199, -0.259483, 0.125173, -0.160981, -0.219643, 0.280995, -0.143431, -0.2853, 0.616594, -0.618218, -0.436129, 0.494821, -0.571976, 0.175564, -0.091565, -0.45256, 0.215061, -0.12321, 0.119055, 0.119055, 0.119055, 0.067885, 0.067885, 0.150806, 0.163382, 0.354147, 0.157858, 0.376704]"
Cc1c(O)oc(CC(O)C(C)C(O)C(C)C)c(C)c1=O,"[-0.308511, -0.21466, 0.474563, -0.516032, -0.231441, 0.25438, -0.294456, 0.252514, -0.651461, -0.084013, -0.359583, 0.201672, -0.638183, 0.045432, -0.359432, -0.359432, -0.120744, -0.324641, 0.400711, -0.650667, 0.11623, 0.11623, 0.11623, 0.48953, 0.129151, 0.129151, 0.041322, 0.438573, 0.065191, 0.116091, 0.116091, 0.116091, 0.041858, 0.41234, 0.052359, 0.105291, 0.105291, 0.105291, 0.105291, 0.105291, 0.105291, 0.1186, 0.1186, 0.1186]"
NC(=O)c1cccc2c1CCCN2C(=O)C1CC1(Cl)Cl,"[-0.679128, 0.63896, -0.724465, -0.098463, -0.133953, -0.083945, -0.168878, 0.134236, 0.011482, -0.161268, -0.139228, -0.021158, -0.154674, 0.539002, -0.630256, -0.220851, -0.299459, 0.257066, -0.143372, -0.131183, 0.392372, 0.392372, 0.120696, 0.11689, 0.125416, 0.095233, 0.095233, 0.093241, 0.093241, 0.085736, 0.085736, 0.177824, 0.167772, 0.167772]"
O=C1CC(C(=O)[O-])C2=C(CCN(Cc3ccccc3)C2)N1,"[-0.726541, 0.633111, -0.286897, -0.104478, 0.714866, -0.836367, -0.808551, -0.103816, 0.166963, -0.206622, -0.01702, -0.224148, -0.074021, 0.085512, -0.158072, -0.097074, -0.116048, -0.099318, -0.136168, -0.061807, -0.402451, 0.132106, 0.132106, 0.088274, 0.103065, 0.103065, 0.064449, 0.064449, 0.076157, 0.076157, 0.101321, 0.104582, 0.105321, 0.104582, 0.101321, 0.069506, 0.069506, 0.362977]"
O(c1ccc(CN2C(N)=NC(N)=NC2(C)C)cc1)C,"[-0.256123, 0.257721, -0.227499, -0.115401, 0.0461, -0.051272, -0.253185, 0.601601, -0.702288, -0.792092, 0.633207, -0.753057, -0.756127, 0.480666, -0.430789, -0.430789, -0.115401, -0.227499, -0.126249, 0.128618, 0.108665, 0.100712, 0.100712, 0.378644, 0.378644, 0.362666, 0.362666, 0.124256, 0.124256, 0.124256, 0.124256, 0.124256, 0.124256, 0.108665, 0.128618, 0.104778, 0.104778, 0.104778]"
Brc1ccc2onc(C3CCC[NH2+]3)c2c1,"[-0.133125, 0.100438, -0.108787, -0.160283, 0.200444, -0.081369, -0.26689, 0.125334, 0.124319, -0.173341, -0.141714, 0.01759, -0.223503, -0.06097, -0.146656, 0.142276, 0.160132, 0.138585, 0.105007, 0.105007, 0.09557, 0.09557, 0.10401, 0.10401, 0.361635, 0.361635, 0.155079]"
O=c1c2cnc3ncnn3c2ccn1Nc1nc2ccccc2s1,"[-0.581402, 0.481151, -0.199001, 0.177448, -0.438454, 0.444368, -0.554272, 0.213531, -0.350069, 0.072796, 0.234119, -0.260005, 0.068452, 0.028686, -0.29396, 0.305063, -0.501534, 0.197063, -0.170148, -0.093688, -0.102537, -0.127671, -0.01793, -0.011033, 0.125269, 0.164378, 0.163885, 0.177999, 0.361391, 0.130629, 0.112986, 0.112434, 0.130057]"
CC(=O)Nc1ccc(S(=O)(=O)NC(N)=O)cc1,"[-0.499485, 0.69149, -0.689416, -0.415127, 0.284056, -0.195435, -0.050047, -0.165465, 1.244766, -0.644736, -0.645618, -0.634095, 0.814453, -0.745391, -0.764577, -0.036945, -0.19831, 0.181109, 0.158121, 0.175215, 0.359739, 0.162808, 0.139888, 0.393297, 0.396603, 0.402979, 0.135796, 0.144328]"
Oc1c(/C=N/N(c2nc3c(cc2)cccc3)C)cccc1,"[-0.542936, 0.296274, -0.071781, 0.031204, -0.245061, 0.04445, 0.322592, -0.498712, 0.215875, 0.008619, -0.068365, -0.217386, -0.133343, -0.11175, -0.075578, -0.186036, -0.259067, -0.114924, -0.147067, -0.065285, -0.252592, 0.462329, 0.087938, 0.131271, 0.125544, 0.114738, 0.108089, 0.109451, 0.117015, 0.118893, 0.118893, 0.118893, 0.106842, 0.107895, 0.104224, 0.138859]"
O=C(OCC)/C(C(=O)C)=C/Nc1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.666838, 0.609929, -0.289973, 0.127771, -0.365462, -0.375803, 0.586037, -0.602877, -0.494917, 0.155615, -0.211488, -0.102563, 0.428481, -0.625419, -0.135449, 0.160588, -0.179145, -0.075625, -0.109426, -0.080952, -0.179038, 0.015558, -0.246397, 0.188172, -0.398464, 0.066767, 0.065836, 0.116104, 0.120416, 0.116839, 0.17879, 0.141008, 0.161858, 0.126154, 0.330194, 0.129932, 0.109797, 0.110299, 0.11447, 0.126171, 0.120287, 0.13716, 0.130879, 0.153073, 0.157311, 0.154339]"
CCOC(=O)c1c(F)c(F)c(S(C)=O)c(F)c1F,"[-0.362958, 0.12408, -0.272349, 0.64037, -0.585562, -0.240483, 0.200623, -0.106292, 0.182227, -0.107715, -0.235101, 0.705436, -0.487677, -0.701428, 0.182227, -0.107715, 0.200623, -0.106292, 0.119834, 0.119834, 0.119834, 0.076869, 0.076869, 0.188249, 0.188249, 0.188249]"
Brc1c(Cl)ccc(-c2nnc(N)nc2N)c1,"[-0.10379, 0.054638, 0.107525, -0.114173, -0.134746, -0.115982, 0.058853, 0.013221, -0.18995, -0.403275, 0.596582, -0.650835, -0.559348, 0.456982, -0.801145, -0.167045, 0.144978, 0.129751, 0.399325, 0.399325, 0.361816, 0.361816, 0.155476]"
C=Cn1cc(C[N@H+]2CC[C@](O)(Cn3nc(C)ccc3=O)CC2)c(C)n1,"[-0.370888, 0.001276, 0.199327, -0.107853, -0.114675, -0.058856, -0.012681, -0.030002, -0.254688, 0.34389, -0.637507, -0.177578, 0.074147, -0.291864, 0.272045, -0.40606, -0.095654, -0.199274, 0.470974, -0.670833, -0.254688, -0.030002, 0.225069, -0.39195, -0.449819, 0.150888, 0.150888, 0.139959, 0.178944, 0.133721, 0.133721, 0.332142, 0.117294, 0.117294, 0.121414, 0.121414, 0.386913, 0.124549, 0.124549, 0.138737, 0.138737, 0.138737, 0.155742, 0.167217, 0.121414, 0.121414, 0.117294, 0.117294, 0.139289, 0.139289, 0.139289]"
CC(Sc1ccccc1)C(=O)n1ncc(C#N)c1N,"[-0.344061, -0.058952, -0.180059, 0.071644, -0.127918, -0.091201, -0.089172, -0.091201, -0.127918, 0.528091, -0.499356, -0.048713, -0.339413, 0.049668, -0.235261, 0.375482, -0.586201, 0.395766, -0.603594, 0.126602, 0.126602, 0.126602, 0.101789, 0.118581, 0.114129, 0.107902, 0.114129, 0.118581, 0.165765, 0.390844, 0.390844]"
O=C(NC1CCc2c(O)cccc21)N1CCc2ccccc2C1CO,"[-0.717783, 0.636905, -0.476241, 0.160483, -0.173078, -0.137095, -0.079716, 0.276228, -0.556034, -0.242928, -0.085973, -0.185646, 0.02292, -0.260446, -0.003867, -0.188911, 0.070293, -0.150242, -0.098875, -0.10317, -0.141131, -0.004926, 0.049205, 0.066637, -0.615107, 0.332865, 0.06192, 0.086623, 0.086623, 0.085676, 0.085676, 0.447374, 0.127284, 0.107713, 0.109707, 0.075424, 0.075424, 0.102872, 0.102872, 0.110124, 0.106004, 0.105774, 0.112852, 0.070143, 0.068629, 0.068629, 0.408294]"
CC(=O)n1c(C(=O)[O-])nc2cc(Cl)cc(Cl)c12,"[-0.50796, 0.659319, -0.535105, -0.179234, 0.220673, 0.652835, -0.742244, -0.761855, -0.506356, 0.200617, -0.229973, 0.170012, -0.130287, -0.23263, 0.100079, -0.077776, 0.04138, 0.178195, 0.178195, 0.178195, 0.162137, 0.161783]"
CCC(C)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)s1,"[-0.323591, -0.093354, -0.063183, -0.343218, 0.581272, -0.568633, -0.408305, 0.335067, -0.38149, -0.28094, 0.14692, -0.008738, -0.299012, 0.566557, -0.651579, -0.173009, 0.193091, -0.193072, -0.082098, -0.115528, -0.082098, -0.193072, -0.038601, 0.026327, 0.102345, 0.102345, 0.102345, 0.071782, 0.071782, 0.101631, 0.117252, 0.117252, 0.117252, 0.388707, 0.110653, 0.142837, 0.142837, 0.12689, 0.110899, 0.108244, 0.110899, 0.12689, 0.088722, 0.088722]"
Cc1ccoc1C([NH3+])c1cnn(-c2ccccc2)c1,"[-0.347179, 0.063029, -0.27794, 0.023189, -0.159943, 0.04452, 0.142277, -0.47532, -0.082466, -0.02637, -0.382124, 0.161288, 0.13902, -0.175058, -0.078598, -0.109036, -0.078598, -0.175058, -0.108276, 0.122983, 0.122983, 0.122983, 0.158768, 0.135563, 0.131606, 0.400741, 0.400741, 0.400741, 0.138334, 0.125533, 0.116422, 0.110873, 0.116422, 0.125533, 0.172416]"
O=C(N1N2O[NH+]=C(c3c(C)c(C)cc(C)c3C)N2c2c1cccc2)C,"[-0.588312, 0.628053, -0.149226, 0.107078, -0.070691, -0.103042, 0.361326, -0.162718, 0.087183, -0.379725, 0.10782, -0.365349, -0.192889, 0.107659, -0.367428, 0.093557, -0.376686, -0.104618, 0.071561, 0.100069, -0.164111, -0.078655, -0.090023, -0.135885, -0.49613, 0.441135, 0.117163, 0.136112, 0.131401, 0.1257, 0.122772, 0.121908, 0.123147, 0.123082, 0.121941, 0.125994, 0.134881, 0.118796, 0.134568, 0.151985, 0.124586, 0.125345, 0.139314, 0.16969, 0.184921, 0.186738]"
OC[C@H]1N(n2c3ncnc(N)c3nc2)CC[C@@H]1CO,"[-0.613049, 0.071593, 0.031279, -0.13102, 0.002709, 0.255544, -0.540652, 0.290109, -0.586432, 0.458438, -0.628719, -0.044613, -0.462479, 0.114258, -0.053611, -0.178615, -0.059621, 0.098467, -0.627479, 0.418742, 0.060178, 0.055208, 0.074379, 0.087061, 0.384621, 0.382778, 0.154156, 0.075033, 0.105029, 0.089328, 0.100815, 0.074498, 0.064199, 0.051463, 0.426408]"
O=C(N/N=C/C(=O)c1ccccc1)c1ccc(OC)cc1,"[-0.663642, 0.546971, -0.26888, -0.171444, -0.047085, 0.450619, -0.533278, -0.057956, -0.086262, -0.097726, -0.053573, -0.097726, -0.086262, -0.099803, -0.076336, -0.225006, 0.278968, -0.236305, -0.130164, -0.225006, -0.076336, 0.355532, 0.161287, 0.116497, 0.119148, 0.11364, 0.119148, 0.116497, 0.126642, 0.137383, 0.108811, 0.108811, 0.108811, 0.137383, 0.126642]"
CC(=O)Oc1ccc2c(C)c(C(C)C)c(=O)oc2c1,"[-0.5152, 0.734025, -0.592371, -0.297088, 0.297395, -0.225759, -0.071935, -0.098716, 0.181886, -0.385914, -0.176344, 0.124793, -0.365414, -0.365414, 0.586303, -0.646257, -0.261084, 0.27299, -0.314791, 0.1736, 0.1736, 0.1736, 0.14929, 0.127854, 0.141461, 0.141461, 0.141461, 0.057101, 0.109414, 0.109414, 0.109414, 0.109414, 0.109414, 0.109414, 0.182978]"
Cn1cc(Sc2ccc(Cl)cc2C(N)=[NH2+])cn1,"[-0.264719, 0.248489, -0.120579, -0.076267, -0.091137, 0.034539, -0.09296, -0.134806, 0.164856, -0.125011, -0.170547, -0.050002, 0.557796, -0.602551, -0.605115, -0.033517, -0.418728, 0.134897, 0.134897, 0.134897, 0.167043, 0.13341, 0.146975, 0.16392, 0.409513, 0.409513, 0.39873, 0.39873, 0.147732]"
[O-][N+](=O)c1c2c(ccc1)-n1nncc1[C@H]1N(C2=O)CCC1,"[-0.39958, 0.589082, -0.379499, 0.05726, -0.131145, 0.146559, -0.120128, -0.037338, -0.110522, 0.084668, -0.162947, -0.269127, -0.092947, 0.058536, 0.099309, -0.171916, 0.490616, -0.635884, -0.007763, -0.133477, -0.157152, 0.148061, 0.148498, 0.162756, 0.172709, 0.094718, 0.085974, 0.085974, 0.09158, 0.09158, 0.100772, 0.100772]"
COc1ccc(C(F)(F)CCC(=O)[O-])c(Cl)c1,"[-0.12982, -0.230358, 0.293094, -0.224894, -0.059866, -0.17575, 0.538094, -0.249511, -0.249511, -0.261698, -0.262787, 0.751522, -0.815441, -0.871766, 0.17403, -0.127309, -0.303386, 0.11066, 0.11066, 0.11066, 0.136906, 0.121575, 0.115388, 0.115388, 0.115862, 0.115862, 0.152398]"
C=C[C@H](C)[NH+]1CCN(c2ncnc3c2cnn3C)CC1,"[-0.303458, -0.094706, 0.152016, -0.39326, -0.041175, -0.06898, -0.057617, -0.154821, 0.367469, -0.499469, 0.288264, -0.520482, 0.276019, -0.201871, -0.007256, -0.363309, 0.154362, -0.247414, -0.057617, -0.06898, 0.141747, 0.141747, 0.123206, 0.107965, 0.132269, 0.132269, 0.132269, 0.333716, 0.127036, 0.127036, 0.111576, 0.111576, 0.093514, 0.151587, 0.132514, 0.132514, 0.132514, 0.111576, 0.111576, 0.127036, 0.127036]"
CC[NH2+]C(C)c1cnn(C2CCCCC2O)c1C,"[-0.361952, 0.049253, -0.226959, 0.182624, -0.393161, -0.163474, -0.031423, -0.439133, 0.101604, 0.034726, -0.184121, -0.120846, -0.121073, -0.204701, 0.222332, -0.653489, 0.155935, -0.401366, 0.122666, 0.122666, 0.122666, 0.097185, 0.097185, 0.351693, 0.351693, 0.097941, 0.132107, 0.132107, 0.132107, 0.14343, 0.083432, 0.090825, 0.090825, 0.07731, 0.07731, 0.073994, 0.073994, 0.089239, 0.089239, 0.04022, 0.439248, 0.142047, 0.142047, 0.142047]"
CC(=O)C1(c2c(C)cc(C)cc2C)CC[NH+](C)CC1,"[-0.476825, 0.523244, -0.552728, 0.009132, -0.092973, 0.117572, -0.377825, -0.236079, 0.168386, -0.370852, -0.243958, 0.128213, -0.376993, -0.203987, -0.031578, 0.034062, -0.245139, -0.0334, -0.198229, 0.14836, 0.165272, 0.16638, 0.126766, 0.116534, 0.125868, 0.112284, 0.117778, 0.118638, 0.117453, 0.11111, 0.125634, 0.118153, 0.126329, 0.115302, 0.114526, 0.128533, 0.107816, 0.343803, 0.142364, 0.14701, 0.138791, 0.102417, 0.119296, 0.103601, 0.09994]"
CC1CN(C)c2cc(N3CC[NH2+]CC3)cc(C(C)C)c2O1,"[-0.395389, 0.224578, -0.111302, -0.163462, -0.222314, 0.082744, -0.30879, 0.169933, -0.234333, -0.058102, -0.030983, -0.203165, -0.030983, -0.058102, -0.289549, -0.001831, 0.114971, -0.364544, -0.364544, 0.094569, -0.248885, 0.123078, 0.123078, 0.123078, 0.044533, 0.090448, 0.090448, 0.107735, 0.107735, 0.107735, 0.129843, 0.090939, 0.090939, 0.111288, 0.111288, 0.381891, 0.381891, 0.111288, 0.111288, 0.090939, 0.090939, 0.114134, 0.053015, 0.101989, 0.101989, 0.101989, 0.101989, 0.101989, 0.101989]"
Cn1cc(C(C[NH3+])c2ccccc2)c2cccc(F)c12,"[-0.22627, 0.047139, -0.120538, -0.076338, -0.050892, 0.009666, -0.435217, 0.065789, -0.158211, -0.090886, -0.110881, -0.090886, -0.158211, -0.016187, -0.162631, -0.099058, -0.264113, 0.219716, -0.155736, -0.018012, 0.119967, 0.119967, 0.119967, 0.149172, 0.09308, 0.104749, 0.104749, 0.39294, 0.39294, 0.39294, 0.113277, 0.105623, 0.103646, 0.105623, 0.113277, 0.108346, 0.108565, 0.142925]"
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]"
C[NH+](CC1=CCCOC1)C(C)(C)c1ccc2c(c1)OCO2,"[-0.244149, -0.025341, -0.087567, -0.003548, -0.13117, -0.161858, 0.067697, -0.347664, 0.027112, 0.275025, -0.428072, -0.428072, -0.004685, -0.148457, -0.193032, 0.161043, 0.163723, -0.23774, -0.274873, 0.223416, -0.273214, 0.143554, 0.143554, 0.143554, 0.289442, 0.13438, 0.13438, 0.127853, 0.097736, 0.097736, 0.065644, 0.065644, 0.079069, 0.079069, 0.142894, 0.142894, 0.142894, 0.142894, 0.142894, 0.142894, 0.132249, 0.145745, 0.15136, 0.091549, 0.091549]"
Clc1ccc([C@]23[NH2+][C@@H]4[C@@H](N2C(=O)c2c3cccc2)CCCC4)cc1,"[-0.142108, 0.160969, -0.147188, -0.109862, -0.017403, 0.262959, -0.299507, 0.119785, 0.088315, -0.300683, 0.531997, -0.570867, -0.091378, -0.008217, -0.120781, -0.052732, -0.088184, -0.067076, -0.182958, -0.127903, -0.120934, -0.183819, -0.090086, -0.155992, 0.141705, 0.14489, 0.372665, 0.381829, 0.102636, 0.083736, 0.14712, 0.122935, 0.120392, 0.12542, 0.092424, 0.091672, 0.082495, 0.075975, 0.077174, 0.083184, 0.101378, 0.101452, 0.118712, 0.14586]"
CC(C)c1n[nH]c(NC(=O)C2(C#N)CCCCC2)n1,"[-0.35361, 0.060375, -0.35361, 0.330318, -0.405557, -0.201675, 0.514998, -0.438625, 0.575389, -0.594033, -0.014146, 0.336118, -0.503892, -0.176013, -0.121648, -0.128457, -0.121648, -0.176013, -0.628561, 0.109255, 0.109255, 0.109255, 0.074117, 0.109255, 0.109255, 0.109255, 0.388298, 0.370956, 0.110472, 0.110472, 0.079879, 0.079879, 0.074994, 0.074994, 0.079879, 0.079879, 0.110472, 0.110472]"
COc1ccc(C2NC(=O)N(C)C(C)=C2C(=O)[O-])cc1,"[-0.131522, -0.252783, 0.260776, -0.230462, -0.110225, 0.003891, 0.15436, -0.485017, 0.644452, -0.753254, -0.149518, -0.207704, 0.224767, -0.396628, -0.287882, 0.71996, -0.82141, -0.835205, -0.110225, -0.230462, 0.106307, 0.106307, 0.106307, 0.130371, 0.112019, 0.063322, 0.373019, 0.114898, 0.114898, 0.114898, 0.136452, 0.136452, 0.136452, 0.112019, 0.130371]"
COc1ccc(OC)c(C(C)n2ccnc2C(C)C)c1,"[-0.129487, -0.258623, 0.238997, -0.212317, -0.20493, 0.187047, -0.19418, -0.136608, -0.041452, 0.146176, -0.389387, -0.045892, -0.121796, -0.072198, -0.563988, 0.265993, 0.046544, -0.349705, -0.349705, -0.24806, 0.104533, 0.104533, 0.104533, 0.13204, 0.128569, 0.104529, 0.104529, 0.104529, 0.078923, 0.118919, 0.118919, 0.118919, 0.12652, 0.124937, 0.073307, 0.109031, 0.109031, 0.109031, 0.109031, 0.109031, 0.109031, 0.131149]"
O[C@H](c1c2c(ccc1)cccc2)CC(=N[NH+]=Cc1ccc(C)cc1)N,"[-0.626413, 0.241788, -0.018617, 0.018397, 0.070775, -0.1562, -0.095895, -0.130758, -0.14548, -0.101871, -0.095872, -0.14468, -0.302711, 0.468224, -0.422797, 0.001302, 0.101944, 0.006833, -0.099996, -0.156507, 0.196995, -0.385131, -0.156122, -0.109194, -0.630747, 0.435231, 0.043173, 0.109891, 0.106346, 0.102824, 0.111457, 0.10918, 0.109641, 0.104232, 0.126792, 0.140566, 0.319903, 0.16351, 0.132071, 0.123344, 0.124677, 0.13139, 0.130822, 0.125015, 0.13856, 0.383423, 0.400686]"
CCc1noc(CC)c1Cn1c(=O)[nH]c2ccccc2c1=O,"[-0.309479, -0.131973, 0.212691, -0.38655, -0.071735, 0.228409, -0.144205, -0.317061, -0.175916, -0.001774, -0.232165, 0.653857, -0.649166, -0.424834, 0.254013, -0.201327, -0.043669, -0.125123, -0.068131, -0.170713, 0.515895, -0.581729, 0.104224, 0.104224, 0.104224, 0.098231, 0.098231, 0.108776, 0.108776, 0.107595, 0.107595, 0.107595, 0.11183, 0.11183, 0.395608, 0.145487, 0.120103, 0.119127, 0.117226]"
Cn1nnc(C#N)c1C(c1ccccc1)c1ccccc1,"[-0.258009, 0.182267, -0.157596, -0.271215, 0.016743, 0.322574, -0.469001, 0.082125, -0.098354, 0.071885, -0.148181, -0.087235, -0.104461, -0.087235, -0.148181, 0.071885, -0.148181, -0.087235, -0.104461, -0.087235, -0.148181, 0.141453, 0.141453, 0.141453, 0.125705, 0.113439, 0.108901, 0.108931, 0.108901, 0.113439, 0.113439, 0.108901, 0.108931, 0.108901, 0.113439]"
Cc1cc(=O)c(C(=O)[O-])cn1Nc1cccc(Cl)c1,"[-0.410735, 0.265414, -0.365116, 0.454466, -0.707509, -0.236629, 0.732676, -0.821866, -0.818389, -0.004735, 0.104041, -0.3166, 0.227535, -0.221624, -0.041238, -0.207731, 0.176511, -0.150638, -0.272499, 0.143863, 0.143863, 0.143863, 0.154145, 0.16255, 0.338194, 0.121438, 0.115559, 0.130362, 0.16083]"
CC(C)C(=O)C[NH+]1CCN(C(=O)OC(C)(C)C)CC1,"[-0.355944, 0.001647, -0.355944, 0.483834, -0.492437, -0.211956, 0.010664, -0.063548, -0.035793, -0.253938, 0.697646, -0.676055, -0.344206, 0.454266, -0.431952, -0.431952, -0.431952, -0.035793, -0.063548, 0.114412, 0.114412, 0.114412, 0.096887, 0.114412, 0.114412, 0.114412, 0.173379, 0.173379, 0.337232, 0.133802, 0.133802, 0.09983, 0.09983, 0.12612, 0.12612, 0.12612, 0.12612, 0.12612, 0.12612, 0.12612, 0.12612, 0.12612, 0.09983, 0.09983, 0.133802, 0.133802]"
O=C1N(CC[NH2+]CC[NH+](C)C)C2=CC=CC3=CC=CC1C23,"[-0.589274, 0.519989, -0.15088, -0.036026, -0.026995, -0.179985, -0.042725, -0.090191, 0.085364, -0.257381, -0.245463, 0.150712, -0.262616, -0.075238, -0.201829, 0.095786, -0.156547, -0.10444, -0.110833, -0.108697, -0.071999, 0.104912, 0.120124, 0.116777, 0.108947, 0.369296, 0.362209, 0.127514, 0.139357, 0.145026, 0.136583, 0.338973, 0.152209, 0.142958, 0.151291, 0.144016, 0.14932, 0.141819, 0.129176, 0.109957, 0.11456, 0.117758, 0.110823, 0.100046, 0.123549, 0.102065]"
CC(C)(C)OC(=O)N1CC2(CC(=O)NCC2[NH3+])C1,"[-0.433941, 0.455597, -0.433941, -0.433941, -0.354327, 0.708251, -0.671052, -0.267387, -0.084583, 0.087154, -0.350478, 0.609389, -0.745284, -0.393481, -0.041292, 0.100868, -0.467286, -0.084583, 0.127407, 0.127407, 0.127407, 0.127407, 0.127407, 0.127407, 0.127407, 0.127407, 0.127407, 0.106526, 0.106526, 0.156223, 0.156223, 0.369731, 0.107906, 0.107906, 0.132929, 0.398878, 0.398878, 0.398878, 0.106526, 0.106526]"
CC[C@]12C[C@@H]3C[C@H](C1)C[C@@](NC(=O)Nc1nnc(C)s1)(C3)C2,"[-0.324694, -0.129405, 0.154083, -0.214676, 0.049666, -0.193518, 0.049666, -0.214676, -0.243784, 0.304002, -0.476014, 0.723216, -0.694957, -0.459189, 0.327986, -0.317992, -0.328481, 0.251983, -0.396595, -0.014789, -0.243784, -0.259463, 0.098748, 0.098748, 0.098748, 0.066855, 0.066855, 0.077621, 0.077621, 0.051393, 0.07434, 0.07434, 0.051393, 0.077621, 0.077621, 0.087094, 0.087094, 0.274325, 0.401106, 0.150311, 0.150311, 0.150311, 0.087094, 0.087094, 0.092385, 0.092385]"
CCC(CC)c1nnc2n1NC1CCCCC1S2,"[-0.323546, -0.095811, -0.046525, -0.097513, -0.327111, 0.252767, -0.392739, -0.436671, 0.198806, 0.045699, -0.352142, 0.110407, -0.171539, -0.124522, -0.115196, -0.151306, -0.019378, -0.074521, 0.103086, 0.103086, 0.103086, 0.071688, 0.071688, 0.078939, 0.071688, 0.071688, 0.103086, 0.103086, 0.103086, 0.314372, 0.074536, 0.08918, 0.08918, 0.075537, 0.075537, 0.075238, 0.075238, 0.083827, 0.083827, 0.100165]"
Cc1nc(C(=O)OC2(C3CC3)CC2)nn1-c1ccc(F)cc1,"[-0.432059, 0.388037, -0.542023, 0.19189, 0.59932, -0.539231, -0.306705, 0.302228, -0.09597, -0.224751, -0.224751, -0.288922, -0.288922, -0.371101, 0.075188, 0.114355, -0.127886, -0.212089, 0.302916, -0.164602, -0.212089, -0.127886, 0.158308, 0.158308, 0.158308, 0.099264, 0.114695, 0.114695, 0.114695, 0.114695, 0.136126, 0.136126, 0.136126, 0.136126, 0.143309, 0.160483, 0.160483, 0.143309]"
Clc1cc([C@@H](C(=O)OC)[C@]2(C)[N@@H+](C)CCCC2)ccc1,"[-0.143788, 0.169941, -0.219425, 0.118895, -0.260431, 0.604152, -0.553014, -0.252077, -0.133026, 0.270416, -0.436153, -0.03113, -0.238194, -0.034007, -0.153314, -0.118959, -0.218857, -0.152543, -0.062401, -0.17181, 0.133432, 0.149782, 0.124281, 0.11453, 0.111886, 0.136701, 0.152522, 0.137439, 0.333115, 0.156324, 0.129695, 0.146535, 0.113726, 0.116943, 0.098778, 0.093217, 0.079049, 0.087962, 0.105092, 0.108907, 0.126076, 0.120725, 0.139007]"
Nc1nccnc1NCc1cnn(Cc2ccccc2)c1,"[-0.692257, 0.347545, -0.482851, 0.004642, -0.007384, -0.440954, 0.267627, -0.391411, 0.016575, -0.02733, -0.045732, -0.438186, 0.194613, -0.102448, 0.075477, -0.14757, -0.092478, -0.10425, -0.092478, -0.14757, -0.139341, 0.36581, 0.36581, 0.097563, 0.097873, 0.314235, 0.072178, 0.072178, 0.13544, 0.111468, 0.111468, 0.109467, 0.106967, 0.105848, 0.106967, 0.109467, 0.163017]"
CN(C)c1c(Br)cncc1OC1CC1,"[-0.227798, -0.136101, -0.227798, 0.072228, 0.011385, -0.117348, 0.033385, -0.368204, -0.025654, 0.159448, -0.217542, 0.154608, -0.267719, -0.267719, 0.10131, 0.10131, 0.10131, 0.10131, 0.10131, 0.10131, 0.107314, 0.112016, 0.082941, 0.128676, 0.128676, 0.128676, 0.128676]"
Nc1c(Cl)c(F)nc(OCC(=O)[O-])c1Cl,"[-0.606112, 0.27862, -0.164202, -0.068269, 0.40981, -0.152826, -0.567575, 0.396964, -0.240293, -0.076498, 0.724794, -0.819952, -0.823539, -0.157288, -0.072962, 0.371549, 0.371549, 0.098114, 0.098114]"
CC1CC(N2CCOCC2)=Nc2ccccc2N1C,"[-0.386161, 0.181827, -0.294384, 0.370058, -0.19127, -0.065695, 0.050109, -0.362291, 0.050109, -0.065695, -0.511421, 0.150185, -0.175294, -0.117619, -0.113794, -0.183755, 0.087094, -0.218542, -0.221685, 0.115549, 0.115549, 0.115549, 0.059139, 0.118464, 0.118464, 0.085295, 0.085295, 0.071925, 0.071925, 0.071925, 0.071925, 0.085295, 0.085295, 0.10936, 0.10672, 0.106499, 0.115701, 0.102783, 0.102783, 0.102783]"
FC(F)(F)C(c1[nH]c2c(cccc2)c1C)CC([O-])=O,"[-0.262838, 0.763274, -0.247675, -0.248424, -0.201772, 0.109842, -0.341397, 0.174414, -0.054958, -0.138421, -0.150302, -0.118938, -0.206862, -0.037101, -0.335033, -0.291981, 0.736572, -0.852052, -0.813488, 0.128345, 0.3481, 0.106641, 0.102795, 0.10023, 0.12771, 0.120018, 0.111527, 0.113757, 0.117337, 0.140679]"
COc1ccc2c(c1)OCC(O)(Cc1ccc(OC)c(OC)c1)C2O,"[-0.130357, -0.247281, 0.281128, -0.268904, -0.086311, -0.125363, 0.247378, -0.344516, -0.287833, -0.0019, 0.277745, -0.635898, -0.258535, 0.109301, -0.164762, -0.22301, 0.140424, -0.196116, -0.136958, 0.147877, -0.255381, -0.124284, -0.255132, 0.152204, -0.606829, 0.106421, 0.106421, 0.106421, 0.127453, 0.120702, 0.153823, 0.082885, 0.082885, 0.429298, 0.101514, 0.101514, 0.114096, 0.128651, 0.101026, 0.101026, 0.101026, 0.101026, 0.101026, 0.101026, 0.127729, 0.053567, 0.443781]"
N#CC1(c2ccccc2)CCC(=O)N1c1ccccc1,"[-0.461825, 0.285492, 0.16894, 0.014102, -0.130121, -0.084173, -0.097456, -0.084173, -0.130121, -0.176637, -0.267961, 0.578875, -0.628497, -0.245736, 0.187391, -0.176895, -0.077596, -0.110872, -0.077596, -0.176895, 0.115437, 0.11175, 0.111656, 0.11175, 0.115437, 0.125536, 0.125536, 0.144422, 0.144422, 0.123665, 0.113971, 0.110535, 0.113971, 0.123665]"
Cc1nn2c(C)c(C(=O)c3ccc(Cl)cc3)sc2nc1=O,"[-0.398886, 0.195684, -0.207725, 0.069086, 0.250138, -0.408855, -0.217556, 0.461932, -0.511341, -0.054644, -0.077469, -0.153057, 0.173418, -0.132469, -0.151729, -0.085582, 0.114705, 0.284308, -0.528778, 0.520072, -0.618587, 0.150696, 0.150696, 0.150696, 0.158042, 0.158042, 0.158042, 0.129885, 0.145675, 0.145675, 0.129885]"
Oc1c(OC(F)F)ccc2c1C(c1ccco1)[NH2+]CC2,"[-0.488755, 0.200388, 0.120496, -0.350935, 0.58499, -0.240724, -0.239038, -0.16379, -0.170572, 0.080689, -0.122536, 0.073451, 0.126907, -0.221305, -0.202097, 0.033649, -0.166276, -0.209531, 0.009146, -0.195252, 0.440335, 0.10149, 0.139386, 0.121227, 0.126961, 0.163967, 0.152267, 0.132188, 0.374955, 0.352994, 0.109431, 0.108602, 0.096013, 0.121276]"
Nc1ccc(Br)c(C(F)(F)F)c1F,"[-0.693873, 0.194811, -0.170918, -0.14059, 0.090754, -0.118757, -0.294293, 0.798444, -0.254904, -0.254904, -0.254904, 0.191805, -0.127393, 0.374196, 0.374196, 0.150165, 0.136165]"
O=C(c1nc(-c2cnccn2)no1)N1CCn2c1nc1ccccc21,"[-0.561738, 0.463736, 0.285302, -0.442964, 0.292458, 0.137164, 0.052521, -0.316832, 0.07831, 0.073543, -0.321842, -0.230532, -0.035146, -0.143928, -0.052987, -0.020544, -0.097075, 0.407574, -0.59411, 0.161214, -0.163847, -0.113266, -0.101352, -0.179986, 0.099006, 0.127258, 0.122887, 0.123751, 0.122949, 0.122949, 0.111204, 0.111204, 0.128167, 0.110102, 0.112133, 0.132715]"
N#Cc1ccc(Cl)cc1N1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2,"[-0.536054, 0.334202, -0.077062, -0.063983, -0.19733, 0.199031, -0.121259, -0.267229, 0.205058, -0.245176, 0.130041, -0.187469, -0.187469, 0.130041, -0.253887, 0.219179, -0.469113, -0.253887, 0.144873, 0.145686, 0.155682, 0.076135, 0.091492, 0.091492, 0.091492, 0.091492, 0.076135, 0.103963, 0.103963, 0.070527, 0.397169, 0.397169, 0.397169, 0.103963, 0.103963]"
CCn1nc(C(C)(C)c2cc(N)n(CC)n2)cc1N,"[-0.352766, 0.012601, 0.045254, -0.505422, 0.170928, 0.143697, -0.368179, -0.368179, 0.170928, -0.445727, 0.335932, -0.723325, 0.045254, 0.012601, -0.352766, -0.505422, -0.445727, 0.335932, -0.723325, 0.115416, 0.115416, 0.115416, 0.08703, 0.08703, 0.112308, 0.112308, 0.112308, 0.112308, 0.112308, 0.112308, 0.166382, 0.367622, 0.367622, 0.08703, 0.08703, 0.115416, 0.115416, 0.115416, 0.166382, 0.367622, 0.367622]"
O=C(C1CCCC1)N1CCC(n2c(=O)oc3cccnc23)CC1,"[-0.662496, 0.504951, -0.09079, -0.13576, -0.115594, -0.119616, -0.133826, -0.171658, -0.014405, -0.214555, 0.155697, -0.217898, 0.675463, -0.608416, -0.262342, 0.142014, -0.122672, -0.15213, 0.087554, -0.427112, 0.241165, -0.216341, -0.031756, 0.084002, 0.075853, 0.075008, 0.070062, 0.067713, 0.065585, 0.06831, 0.067474, 0.073439, 0.081445, 0.089126, 0.097476, 0.110357, 0.075446, 0.162586, 0.136062, 0.099847, 0.111301, 0.09822, 0.087458, 0.093756]"
CS(=O)(=O)c1ccc(C#N)cc1S(C)(=O)=O,"[-0.559742, 1.204402, -0.664489, -0.664489, -0.073503, -0.081569, -0.067356, 0.073348, 0.312766, -0.462806, -0.093938, -0.08745, 1.205252, -0.561776, -0.663879, -0.663879, 0.221538, 0.221538, 0.221538, 0.173031, 0.173527, 0.173319, 0.221538, 0.221538, 0.221538]"
Cc1ccc(C2CN(C(=O)c3ccc(OC(C)(C)C)nc3)CCO2)o1,"[-0.409723, 0.281882, -0.283949, -0.253544, 0.126571, 0.125772, -0.089773, -0.135506, 0.520012, -0.67999, -0.130995, -0.040615, -0.25289, 0.447655, -0.330497, 0.451934, -0.430729, -0.430729, -0.430729, -0.417813, 0.081247, -0.066943, 0.046621, -0.336652, -0.21735, 0.135763, 0.135763, 0.135763, 0.158178, 0.156253, 0.08077, 0.105918, 0.105918, 0.135022, 0.148449, 0.122786, 0.122786, 0.122786, 0.122786, 0.122786, 0.122786, 0.122786, 0.122786, 0.122786, 0.106613, 0.089438, 0.089438, 0.084187, 0.084187]"
CCOC(=O)c1cn(C2=NCCN2S(C)(=O)=O)c2ccc(C)cc12,"[-0.361672, 0.122918, -0.267482, 0.619774, -0.663758, -0.225072, 0.042176, -0.127161, 0.469478, -0.524993, 0.019786, -0.014977, -0.359121, 1.277913, -0.568491, -0.611877, -0.611877, 0.113441, -0.180249, -0.152266, 0.148766, -0.371733, -0.205273, 0.020923, 0.117506, 0.117506, 0.117506, 0.068553, 0.068553, 0.156872, 0.098593, 0.098593, 0.092774, 0.092774, 0.225244, 0.225244, 0.225244, 0.130708, 0.115526, 0.117539, 0.117539, 0.117539, 0.107013]"
O=C(OC)C1=C(c2cncnc2)CC2[NH+](C)C1CC2,"[-0.581596, 0.596746, -0.229641, -0.130942, -0.194646, 0.125265, -0.019732, 0.127697, -0.421978, 0.269347, -0.42125, 0.10954, -0.247059, 0.125718, -0.024004, -0.237758, 0.097062, -0.181451, -0.18182, 0.123438, 0.111271, 0.112308, 0.120651, 0.100059, 0.127677, 0.145874, 0.143164, 0.10992, 0.33937, 0.149981, 0.148273, 0.14682, 0.113064, 0.101601, 0.113257, 0.112629, 0.101145]"
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]"
CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O,"[-0.529355, 0.734388, -0.607475, -0.294487, 0.186514, -0.194233, -0.085299, -0.021077, 0.006542, -0.285316, 0.63953, -0.633736, -0.235864, 0.175797, 0.045876, -0.271893, 0.725449, -0.516076, -0.579785, 0.182366, 0.182366, 0.182366, 0.165416, 0.145172, 0.161488, 0.174229, 0.182366, 0.182366, 0.182366]"
NC1=Nc2nc3cc4c(cc3n2C(c2ccsc2)N1)OCCCO4,"[-0.676441, 0.649985, -0.751342, 0.49553, -0.689837, 0.178203, -0.280846, 0.135487, 0.132247, -0.280315, 0.104313, -0.207325, 0.274477, -0.003836, -0.157304, -0.192936, 0.108429, -0.225996, -0.479515, -0.29497, 0.078493, -0.208689, 0.075306, -0.288512, 0.393842, 0.399753, 0.149801, 0.148754, 0.089414, 0.137028, 0.163098, 0.166095, 0.375132, 0.077205, 0.068129, 0.095157, 0.095128, 0.068779, 0.07808]"
Cn1c(=O)c(-c2ccno2)nn(-c2cccc(C(F)(F)F)c2)c1=O,"[-0.21442, -0.146142, 0.484256, -0.525831, -0.002036, 0.188243, -0.245937, 0.054855, -0.27138, -0.064975, -0.136699, -0.001279, 0.175303, -0.152908, -0.059523, -0.098719, -0.114697, 0.7657, -0.255909, -0.255909, -0.255909, -0.176312, 0.558031, -0.53455, 0.135076, 0.135076, 0.135076, 0.180261, 0.171583, 0.127736, 0.129463, 0.130692, 0.141784]"
Cc1cc(Cl)cc(C[NH+](C)Cn2c(=O)cc[nH]c2=O)c1O,"[-0.376635, 0.058168, -0.207608, 0.135036, -0.155306, -0.206173, -0.039522, -0.072201, 0.010536, -0.247841, 0.049088, -0.256311, 0.555776, -0.590141, -0.381663, 0.179028, -0.356556, 0.662078, -0.652517, 0.213121, -0.506344, 0.12949, 0.128536, 0.136612, 0.141912, 0.145955, 0.144038, 0.137546, 0.295791, 0.139958, 0.147436, 0.156285, 0.154749, 0.147732, 0.174092, 0.158818, 0.396319, 0.450716]"
N#Cc1ccc(C=CC[NH2+][C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1,"[-0.530344, 0.329164, 0.023827, -0.099308, -0.138256, 0.127506, -0.140477, -0.11607, -0.006206, -0.208909, 0.052034, -0.087642, -0.182143, 0.076025, -0.360682, 0.120478, 0.054355, -0.184015, -0.11976, -0.184015, -0.138256, -0.099308, 0.137466, 0.12882, 0.126254, 0.132128, 0.122721, 0.122721, 0.353418, 0.353418, 0.094887, 0.10361, 0.095564, 0.095564, 0.061721, 0.061721, 0.059983, 0.086654, 0.086654, 0.074551, 0.074551, 0.086654, 0.086654, 0.12882, 0.137466]"
Cc1c(Br)c(=O)oc2c(C)c(O)ccc12,"[-0.378316, 0.203549, -0.170296, -0.067614, 0.59521, -0.64657, -0.227186, 0.20434, -0.068942, -0.338827, 0.31201, -0.516532, -0.256402, -0.075616, -0.106197, 0.143529, 0.143529, 0.143529, 0.12209, 0.12209, 0.12209, 0.465546, 0.154299, 0.120685]"
O=C1O[C@H]2[C@H]([C@@H]3O[C@]34[C@@](C)(C2)CCC[C@@H]4C)[C@@H]1C,"[-0.630511, 0.622293, -0.323729, 0.207691, -0.09422, 0.059315, -0.398431, 0.156724, 0.1288, -0.373275, -0.253584, -0.172921, -0.126719, -0.151154, 0.012508, -0.354949, -0.081232, -0.341699, 0.062063, 0.098086, 0.091707, 0.110703, 0.110703, 0.110703, 0.100524, 0.100524, 0.083278, 0.083278, 0.073753, 0.073753, 0.075584, 0.075584, 0.06237, 0.107028, 0.107028, 0.107028, 0.127464, 0.117978, 0.117978, 0.117978]"
CC(C)(C)C(=O)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1,"[-0.376995, 0.166316, -0.376995, -0.376995, 0.537258, -0.6107, -0.366759, 0.119569, -0.120816, -0.224179, 0.351863, -0.558802, -0.224179, -0.120816, 1.183151, -0.622341, -0.622341, -0.136021, -0.064874, -0.083193, -0.042485, -0.083193, -0.064874, 0.116648, 0.116648, 0.116648, 0.116648, 0.116648, 0.116648, 0.116648, 0.116648, 0.116648, 0.134425, 0.143289, 0.467032, 0.143289, 0.134425, 0.134618, 0.126993, 0.122883, 0.126993, 0.134618]"
Cc1ccc(-n2ncc(C(=O)[O-])c2C(C)(C)C)c(O)c1,"[-0.375264, 0.198603, -0.1932, -0.131804, -0.006689, 0.128152, -0.452625, -0.01542, -0.230528, 0.73705, -0.812287, -0.835124, 0.081706, 0.235223, -0.382177, -0.378495, -0.386927, 0.280795, -0.514373, -0.308755, 0.120665, 0.12189, 0.121171, 0.113945, 0.127278, 0.142427, 0.106064, 0.11432, 0.106531, 0.112141, 0.110965, 0.11908, 0.117085, 0.112534, 0.105628, 0.461951, 0.148464]"
ClC1=C(C([O-])=O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2CC1,"[-0.129754, 0.061959, -0.040487, 0.68812, -0.795213, -0.795165, -0.185865, 0.51102, -0.526796, -0.016701, -0.391755, 0.528227, -0.629905, 0.024916, -0.450488, 0.02838, -0.138902, -0.086511, -0.088952, -0.083049, -0.141974, 0.070246, -0.174151, -0.160805, 0.096009, 0.370222, 0.131886, 0.40279, 0.401875, 0.405817, 0.130159, 0.114682, 0.11331, 0.113184, 0.12611, 0.088245, 0.119626, 0.094768, 0.102435, 0.112488]"
COC(=O)CCc1c(C)nc2c(c1C)c(=O)n(CCC#N)n2C,"[-0.126268, -0.273399, 0.666382, -0.606021, -0.302499, -0.13305, -0.077275, 0.316293, -0.4078, -0.495003, 0.301502, -0.250795, 0.201918, -0.375332, 0.497077, -0.611745, -0.127131, -0.02736, -0.217495, 0.403714, -0.560949, -0.071692, -0.238189, 0.111274, 0.111274, 0.111274, 0.139928, 0.139928, 0.090555, 0.090555, 0.138174, 0.138174, 0.138174, 0.134274, 0.134274, 0.134274, 0.108129, 0.108129, 0.160316, 0.160316, 0.122031, 0.122031, 0.122031]"
Br[C@H]1[C@H]([NH3+])[C@@H](Br)C[C@@H]1C([O-])=O,"[-0.189061, 0.024171, 0.126491, -0.465137, 0.038928, -0.203239, -0.177275, -0.153758, 0.700703, -0.820604, -0.73086, 0.136539, 0.108724, 0.398657, 0.395518, 0.355912, 0.135521, 0.113895, 0.098426, 0.106447]"
NS(=O)(=O)c1c(F)cc(Br)cc1F,"[-0.825482, 1.314912, -0.652745, -0.652745, -0.373905, 0.359131, -0.131569, -0.289986, 0.191281, -0.086825, -0.289986, 0.359131, -0.131569, 0.413173, 0.413173, 0.192003, 0.192003]"
CC1OCCC1Sc1cnn(C)c(=O)c1Cl,"[-0.403748, 0.229187, -0.384871, 0.081471, -0.192946, -0.035516, -0.115902, 0.022763, 0.005963, -0.24198, 0.146083, -0.256102, 0.425224, -0.645354, -0.011631, -0.028491, 0.125063, 0.125063, 0.125063, 0.055668, 0.060637, 0.060637, 0.1024, 0.1024, 0.093919, 0.139292, 0.13857, 0.13857, 0.13857]"
Clc1cccc(Cl)c1C[NH+]1CCOC(C2CCCO2)C1,"[-0.099027, 0.12587, -0.164592, -0.035964, -0.165096, 0.122747, -0.092136, -0.060787, -0.092539, 0.007842, -0.087516, 0.041806, -0.350039, 0.106061, 0.154702, -0.191273, -0.153552, 0.07967, -0.385677, -0.127837, 0.141362, 0.133113, 0.143333, 0.145607, 0.140365, 0.295629, 0.126311, 0.131704, 0.105981, 0.086108, 0.08168, 0.052049, 0.102086, 0.099689, 0.092928, 0.08465, 0.05032, 0.067436, 0.137177, 0.149809]"
COc1cc(OC)c(-c2cc(C(C)[NH3+])c(C)s2)c(OC)c1,"[-0.130513, -0.235456, 0.325098, -0.417063, 0.279096, -0.224657, -0.127771, -0.212364, 0.047607, -0.232376, -0.061215, 0.227592, -0.405755, -0.486473, 0.050899, -0.372251, -0.01504, 0.273529, -0.224701, -0.126081, -0.414236, 0.107658, 0.107584, 0.113416, 0.139796, 0.107117, 0.113868, 0.106727, 0.140062, 0.090775, 0.125984, 0.133599, 0.130484, 0.413569, 0.400018, 0.381383, 0.135639, 0.137572, 0.129871, 0.10452, 0.11216, 0.104614, 0.145714]"
O=c1n2c(ncc1C(=O)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]21,"[-0.588458, 0.552089, -0.221306, 0.563418, -0.529143, 0.193054, -0.300706, 0.584831, -0.596493, -0.488941, -0.299689, 0.322063, -0.334108, 0.124381, 0.065579, -0.646116, 0.163604, -0.611252, -0.010206, 0.134825, 0.159392, 0.159392, 0.159392, 0.097845, 0.072095, 0.073655, 0.073655, 0.458004, 0.079685, 0.439016, 0.150442]"
Cc1cccc(C[NH+]2CC3CC3(NS(=O)(=O)c3cn(C)cn3)C2)n1,"[-0.409407, 0.334517, -0.206883, -0.021688, -0.204383, 0.236702, -0.12691, 0.010954, -0.043255, -0.073469, -0.323742, 0.257686, -0.594514, 1.219841, -0.638984, -0.638984, -0.08473, -0.082488, 0.109956, -0.247882, 0.107943, -0.464012, -0.112516, -0.446367, 0.131055, 0.131055, 0.131055, 0.130263, 0.12075, 0.139661, 0.141332, 0.141332, 0.318884, 0.120136, 0.120136, 0.130501, 0.143861, 0.143861, 0.373647, 0.188806, 0.135946, 0.135946, 0.135946, 0.168325, 0.130058, 0.130058]"
CC1CC(Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccccc1,"[-0.393806, 0.185654, -0.236602, 0.052969, -0.408261, 0.272975, -0.20035, -0.069044, -0.184941, 1.215085, -0.552194, -0.703274, -0.723225, -0.053503, -0.217015, 0.499938, -0.643285, -0.201562, 0.196357, -0.184848, -0.084858, -0.116971, -0.082512, -0.189349, 0.110463, 0.123475, 0.129167, 0.057282, 0.105578, 0.1118, 0.112364, 0.326615, 0.142224, 0.128274, 0.205038, 0.206157, 0.212617, 0.123218, 0.139425, 0.126919, 0.112203, 0.109877, 0.112172, 0.127756]"
CC(C)(C)N=c1n(C(C)(C)C)oc(=O)n1C(C)(C)C,"[-0.407204, 0.408011, -0.416086, -0.421035, -0.425284, 0.401281, -0.132608, 0.339369, -0.429346, -0.41758, -0.402088, -0.244239, 0.675018, -0.629275, -0.316526, 0.401049, -0.413931, -0.417393, -0.419964, 0.113455, 0.114084, 0.115517, 0.121854, 0.125485, 0.115509, 0.100995, 0.122528, 0.120111, 0.12139, 0.118452, 0.137566, 0.122227, 0.116529, 0.127787, 0.128915, 0.124147, 0.118623, 0.120513, 0.123367, 0.128199, 0.118346, 0.126024, 0.121012, 0.115103, 0.129141, 0.120949]"
CC(c1ncnn1CCO)[NH+](C)C1CCCCC1,"[-0.389983, 0.081185, 0.227823, -0.488269, 0.157504, -0.383416, 0.130647, -0.10688, 0.117863, -0.621651, -0.035209, -0.243341, 0.114034, -0.190616, -0.115262, -0.130511, -0.115262, -0.190616, 0.142495, 0.142495, 0.142495, 0.121904, 0.146642, 0.117372, 0.117372, 0.060768, 0.060768, 0.442411, 0.325357, 0.144025, 0.144025, 0.144025, 0.096458, 0.097905, 0.097905, 0.075141, 0.075141, 0.070581, 0.070581, 0.075141, 0.075141, 0.097905, 0.097905]"
Nc1nccnc1C(=O)N1CCC(C2N=c3ccccc3=N2)CC1,"[-0.641081, 0.413073, -0.457976, 0.098367, -0.020187, -0.299541, -0.034659, 0.464535, -0.671146, -0.11999, -0.018741, -0.179406, -0.003927, 0.218028, -0.467455, 0.223552, -0.162518, -0.050841, -0.050841, -0.162518, 0.223552, -0.467455, -0.179406, -0.018741, 0.36837, 0.36837, 0.106861, 0.103096, 0.082946, 0.082946, 0.093817, 0.093817, 0.079949, 0.114156, 0.132914, 0.12582, 0.12582, 0.132914, 0.093817, 0.093817, 0.082946, 0.082946]"
Cc1cc2cccc(C[NH+]3CCC(C(O)C(C)C)CC3)c2o1,"[-0.412876, 0.309629, -0.334821, 0.021707, -0.129394, -0.118636, -0.148241, -0.029342, -0.074677, -0.008544, -0.041133, -0.17934, -0.032255, 0.191857, -0.632432, 0.046503, -0.362864, -0.362864, -0.17934, -0.041133, 0.144954, -0.223875, 0.143189, 0.143189, 0.143189, 0.16881, 0.122048, 0.109562, 0.12662, 0.128293, 0.128293, 0.323951, 0.114458, 0.114458, 0.097921, 0.097921, 0.063062, 0.031772, 0.423042, 0.052834, 0.106624, 0.106624, 0.106624, 0.106624, 0.106624, 0.106624, 0.097921, 0.097921, 0.114458, 0.114458]"
n1n2nc3c(c2n2c1N(CC)C(NCC)=Nc1c-2cccc1)cccc3,"[-0.440136, 0.288601, -0.518216, 0.176357, -0.093155, 0.119618, -0.114202, 0.383734, -0.261553, 0.046797, -0.351495, 0.512767, -0.507857, 0.085808, -0.353516, -0.519177, 0.173831, 0.105492, -0.156895, -0.086236, -0.088907, -0.15439, -0.1106, -0.125809, -0.091173, -0.17363, 0.082367, 0.082367, 0.116157, 0.116157, 0.116157, 0.331485, 0.06028, 0.06028, 0.111542, 0.111542, 0.111542, 0.132034, 0.120206, 0.114459, 0.127024, 0.107959, 0.109607, 0.114459, 0.128318]"
O=C1n2c3c(cccc3)c3c2[C](NC(=O)[CH]3)C(OC)=C1OC,"[-0.600412, 0.449213, -0.114216, 0.156315, -0.025177, -0.094831, -0.113618, -0.064266, -0.170001, 0.077726, 0.020043, 0.093249, -0.335745, 0.572789, -0.735124, -0.283875, 0.133932, -0.140634, -0.137109, -0.03991, -0.207554, -0.142798, 0.129529, 0.117316, 0.121759, 0.129443, 0.385143, 0.166858, 0.112883, 0.112883, 0.112883, 0.104434, 0.104434, 0.104434]"
N#CC(C(=O)c1ccc(Br)o1)c1ccccc1F,"[-0.504916, 0.364145, -0.152013, 0.414136, -0.505237, 0.062565, -0.115757, -0.222153, 0.232736, -0.028771, -0.165911, -0.060674, -0.113339, -0.104613, -0.052049, -0.224234, 0.252643, -0.151129, 0.193153, 0.176914, 0.190039, 0.126764, 0.116195, 0.116711, 0.154795]"
Cn1nccc1-c1ccc2nc(C3CC[NH2+]CC3)nn2c1,"[-0.257547, 0.200353, -0.441454, 0.008189, -0.282198, 0.080389, -0.005158, -0.093665, -0.182202, 0.296942, -0.582898, 0.360799, -0.039501, -0.173925, -0.003038, -0.203256, -0.003038, -0.173925, -0.470232, 0.181938, -0.040859, 0.131347, 0.131347, 0.131347, 0.130355, 0.159419, 0.144426, 0.161128, 0.096266, 0.098517, 0.098517, 0.104718, 0.104718, 0.379242, 0.379242, 0.104718, 0.104718, 0.098517, 0.098517, 0.167226]"
COc1ccc2ccccc2c1C1N=C([O-])C2CCCC[NH+]12,"[-0.133209, -0.199221, 0.228871, -0.220778, -0.095568, 0.041976, -0.136174, -0.113547, -0.08383, -0.155961, 0.057571, -0.175171, 0.242157, -0.736933, 0.512307, -0.774541, 0.016522, -0.165329, -0.116977, -0.146069, -0.031391, -0.051292, 0.113328, 0.105, 0.106424, 0.135374, 0.119468, 0.111032, 0.108867, 0.11134, 0.092124, 0.075368, 0.114857, 0.103329, 0.081899, 0.074074, 0.078646, 0.08618, 0.094347, 0.100872, 0.089936, 0.334123]"
FC(F)C1CC(c2ccc(Cl)cc2)Nc2ccnn21,"[-0.230176, 0.408812, -0.230176, -0.004873, -0.22887, 0.137465, 0.044123, -0.116501, -0.160493, 0.152366, -0.15705, -0.160493, -0.116501, -0.447457, 0.290282, -0.382575, 0.010525, -0.466118, 0.059202, 0.067193, 0.103479, 0.113709, 0.113709, 0.056425, 0.11613, 0.134213, 0.134213, 0.11613, 0.349801, 0.165003, 0.128504]"
Cl[C@@H]1[C@@H](C(=O)/C(=N/O)n2ncnc2)CCCC1,"[-0.216769, 0.126005, -0.151355, 0.408721, -0.426369, 0.116758, -0.161766, -0.386791, 0.098825, -0.346239, 0.175908, -0.477788, 0.130579, -0.138266, -0.125177, -0.119874, -0.176625, 0.103569, 0.104591, 0.457245, 0.156309, 0.162732, 0.088512, 0.088512, 0.079483, 0.079483, 0.079284, 0.079284, 0.095608, 0.095608]"
CCOc1c(C(=O)[O-])csc1Br,"[-0.374075, 0.140082, -0.285682, 0.189701, -0.161448, 0.70697, -0.834876, -0.78745, -0.16534, 0.106081, -0.132902, -0.043511, 0.113936, 0.113936, 0.113936, 0.065734, 0.065734, 0.169174]"
O=C1C=C[C@]2(C)[C@@H]3[C@@](O)(C[C@](C=C)(C)C(=O)C3)CC[C@H]2C1(C)C,"[-0.593765, 0.478794, -0.264952, -0.013293, 0.128704, -0.380729, -0.095265, 0.332047, -0.624302, -0.267615, 0.081098, -0.087586, -0.333585, -0.368473, 0.508952, -0.56092, -0.289401, -0.207464, -0.130977, -0.086325, 0.096308, -0.369635, -0.376057, 0.131729, 0.120252, 0.119317, 0.12268, 0.123335, 0.092166, 0.426808, 0.100784, 0.104184, 0.095723, 0.13917, 0.141806, 0.117614, 0.1217, 0.12836, 0.130717, 0.117821, 0.086777, 0.093527, 0.07753, 0.077208, 0.063381, 0.113698, 0.109694, 0.118986, 0.120333, 0.112282, 0.116857]"
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(CCO)C(=O)N1,"[-0.650806, 0.752008, -0.506771, 0.590743, -0.558431, -0.133399, 0.037023, -0.109481, -0.20389, 0.267281, -0.269671, 0.256899, -0.211589, -0.070395, -0.126392, -0.070395, -0.211589, -0.20389, -0.109481, -0.201275, 0.138649, -0.636769, 0.590743, -0.558431, -0.506771, 0.42238, 0.117191, 0.138106, 0.135153, 0.108325, 0.10622, 0.108325, 0.135153, 0.138106, 0.117191, 0.107824, 0.107824, 0.053547, 0.053547, 0.434808, 0.42238]"
s1c2nc(N3CCOCC3)oc(=O)c2c(C)c1C,"[0.013852, 0.225073, -0.564239, 0.562871, -0.163266, -0.064092, 0.043515, -0.343412, 0.043515, -0.064092, -0.319672, 0.620715, -0.59832, -0.273822, 0.088832, -0.351757, 0.02148, -0.357441, 0.098753, 0.098753, 0.079922, 0.079922, 0.079922, 0.079922, 0.098753, 0.098753, 0.123321, 0.123321, 0.123321, 0.131866, 0.131866, 0.131866]"
COc1ccc(C([NH3+])(C[NH+](C)C)C(C)C)cc1OC,"[-0.134851, -0.200356, 0.143334, -0.197986, -0.142352, 0.00803, 0.205279, -0.498899, -0.169154, 0.092293, -0.252847, -0.252847, 0.028994, -0.365963, -0.365963, -0.251427, 0.161865, -0.225856, -0.128095, 0.102747, 0.102747, 0.102747, 0.132509, 0.133933, 0.399036, 0.399036, 0.399036, 0.152131, 0.152131, 0.306003, 0.15437, 0.15437, 0.15437, 0.15437, 0.15437, 0.15437, 0.081891, 0.117722, 0.117722, 0.117722, 0.117722, 0.117722, 0.117722, 0.142057, 0.102747, 0.102747, 0.102747]"
Cc1ccccc1-c1cc(=O)n2ncc(C(C)C)c2[nH]1,"[-0.380371, 0.13745, -0.160629, -0.084809, -0.107542, -0.120144, -0.051529, 0.294332, -0.428055, 0.549913, -0.660226, 0.004424, -0.417148, 0.007909, -0.126335, 0.124665, -0.36342, -0.36342, 0.219971, -0.305959, 0.124027, 0.124027, 0.124027, 0.11513, 0.108077, 0.110714, 0.118008, 0.181176, 0.145573, 0.065805, 0.107208, 0.107208, 0.107208, 0.107208, 0.107208, 0.107208, 0.371114]"
O=S(=O)(c1c(Cl)nc2ccccn12)N1CCOCC1C1CC1,"[-0.611226, 1.142785, -0.611226, -0.23346, 0.252961, -0.02593, -0.546423, 0.333236, -0.195232, -0.0389, -0.150419, 0.006419, 0.071172, -0.333365, -0.057101, 0.058401, -0.334895, 0.019935, 0.096552, -0.060349, -0.238236, -0.238236, 0.162648, 0.136881, 0.147987, 0.147868, 0.090621, 0.090621, 0.074446, 0.074446, 0.080928, 0.080928, 0.078472, 0.07404, 0.113414, 0.113414, 0.113414, 0.113414]"
CCCN1c2ccc(N)cc2N(CCO)CC1(CC)CC,"[-0.323133, -0.108283, -0.026358, -0.26251, 0.047424, -0.194419, -0.297529, 0.278397, -0.745107, -0.360372, 0.122914, -0.130823, -0.074809, 0.110345, -0.640894, -0.111812, 0.197523, -0.149418, -0.319338, -0.149418, -0.319338, 0.10179, 0.10179, 0.10179, 0.071233, 0.071233, 0.069686, 0.069686, 0.112533, 0.125979, 0.347511, 0.347511, 0.131843, 0.084333, 0.084333, 0.05835, 0.05835, 0.435653, 0.077561, 0.077561, 0.078201, 0.078201, 0.10257, 0.10257, 0.10257, 0.078201, 0.078201, 0.10257, 0.10257, 0.10257]"
COc1ccc(-c2noc(C(C)OCC3CCCCO3)n2)cc1OC,"[-0.136694, -0.180076, 0.170551, -0.218844, -0.092883, -0.004314, 0.331462, -0.332003, -0.077371, 0.365944, 0.158873, -0.391257, -0.334151, -0.010537, 0.184697, -0.204531, -0.105698, -0.171762, 0.076006, -0.377701, -0.519613, -0.215177, 0.149734, -0.247869, -0.128866, 0.104955, 0.104955, 0.104955, 0.139321, 0.112403, 0.096411, 0.133907, 0.133907, 0.133907, 0.079364, 0.079364, 0.042942, 0.08704, 0.08704, 0.073178, 0.073178, 0.082861, 0.082861, 0.055267, 0.055267, 0.134127, 0.104955, 0.104955, 0.104955]"
Nc1cc(Cl)cc(Br)c1N1CCOCC1,"[-0.653371, 0.27848, -0.310131, 0.188976, -0.143166, -0.282735, 0.067812, -0.091548, -0.01227, -0.184175, -0.067865, 0.056305, -0.360304, 0.056305, -0.067865, 0.348546, 0.348546, 0.150667, 0.142387, 0.072012, 0.072012, 0.06184, 0.06184, 0.06184, 0.06184, 0.072012, 0.072012]"
Clc1ccc(N2S(=O)C3=C(C2=O)CCCC3)cc1,"[-0.15309, 0.142487, -0.14865, -0.161624, 0.213324, -0.31113, 0.675813, -0.618612, -0.040579, -0.036761, 0.509888, -0.534719, -0.146489, -0.125006, -0.116185, -0.144453, -0.176672, -0.135985, 0.143998, 0.131711, 0.101856, 0.106346, 0.08398, 0.081659, 0.081514, 0.086541, 0.108109, 0.110335, 0.132943, 0.139453]"
Clc1cc2c(cc1)N(C)c1c(csc1)N=C2N1CC[NH+](C)CC1,"[-0.143738, 0.141149, -0.166064, -0.077763, 0.15801, -0.161292, -0.127527, -0.157758, -0.217205, 0.095685, 0.148834, -0.290233, 0.09849, -0.300509, -0.47546, 0.337501, -0.185883, -0.058845, -0.060661, 0.03793, -0.242893, -0.067511, -0.052531, 0.137929, 0.137656, 0.138677, 0.117495, 0.116708, 0.100967, 0.176062, 0.171512, 0.110249, 0.093287, 0.129401, 0.120938, 0.341077, 0.139967, 0.14242, 0.14693, 0.129658, 0.126886, 0.104775, 0.085683]"
Cc1nc(-c2c(C)nn(C)c2C)c(C(C)CC(=O)[O-])s1,"[-0.399036, 0.280389, -0.49119, 0.16194, -0.208972, 0.224631, -0.373291, -0.525312, 0.178077, -0.249266, 0.147817, -0.383235, -0.06883, 0.089806, -0.367882, -0.317965, 0.747758, -0.812764, -0.8654, -0.009831, 0.146144, 0.145062, 0.143925, 0.130311, 0.130446, 0.124566, 0.122546, 0.123715, 0.138067, 0.137066, 0.138443, 0.136196, 0.062211, 0.116922, 0.110344, 0.113495, 0.119036, 0.104062]"
CCOC(=O)C1Oc2ccc(Cl)cc2C1CC#N,"[-0.365321, 0.128545, -0.286205, 0.59349, -0.578494, 0.041741, -0.282195, 0.21564, -0.18786, -0.146211, 0.130607, -0.156325, -0.184509, -0.023045, -0.019522, -0.222084, 0.39875, -0.557448, 0.119943, 0.119943, 0.119943, 0.073749, 0.073749, 0.132035, 0.146619, 0.137033, 0.137562, 0.097111, 0.17138, 0.17138]"
Fc1ccc(C(=O)/C=C\N(O)Cc2ccccc2)cc1,"[-0.169193, 0.308785, -0.228849, -0.082909, -0.048778, 0.447833, -0.571071, -0.38579, 0.049889, 0.166272, -0.483328, -0.12121, 0.077619, -0.150569, -0.095293, -0.10515, -0.095293, -0.150569, -0.082909, -0.228849, 0.152194, 0.123039, 0.129866, 0.142387, 0.354233, 0.113618, 0.113618, 0.11051, 0.108576, 0.107002, 0.108576, 0.11051, 0.123039, 0.152194]"
Cc1nc(N2CCCC(CO)(CO)C2)c2cnn(C)c2n1,"[-0.437616, 0.514949, -0.550357, 0.36936, -0.112001, -0.027709, -0.14678, -0.184916, 0.036359, 0.074237, -0.610945, 0.074237, -0.610945, -0.080979, -0.218588, 6.3e-05, -0.391954, 0.148018, -0.245092, 0.286678, -0.605405, 0.140045, 0.140045, 0.140045, 0.089323, 0.089323, 0.085575, 0.085575, 0.092189, 0.092189, 0.058459, 0.058459, 0.415876, 0.058459, 0.058459, 0.415876, 0.085375, 0.085375, 0.139731, 0.129671, 0.129671, 0.129671]"
Cc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1,"[-0.380743, 0.169787, -0.161603, -0.107981, -0.003758, 0.318942, -0.621943, 0.547342, -0.701416, -0.182704, 1.29892, -0.583314, -0.616468, -0.616468, -0.405881, -0.107981, -0.161603, 0.121311, 0.121311, 0.121311, 0.11599, 0.104192, 0.386415, 0.386415, 0.246582, 0.246582, 0.246582, 0.104192, 0.11599]"
O=C([O-])c1cc(=O)c2cccc(Br)c2n1C1CC1,"[-0.773284, 0.67243, -0.776592, 0.108235, -0.343057, 0.458717, -0.677691, -0.09914, -0.083795, -0.092835, -0.109204, 0.022, -0.092195, 0.131236, -0.070714, 0.074524, -0.240033, -0.240033, 0.1556, 0.114102, 0.127349, 0.135293, 0.078801, 0.130072, 0.130072, 0.130072, 0.130072]"
O(N=[N+](O)N(CC)CC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.130002, -0.035285, 0.410107, -0.377857, -0.065976, -0.011997, -0.35843, -0.025989, -0.359444, 0.269635, -0.359868, 0.111511, 0.083977, -0.634742, 0.12412, -0.624305, 0.126533, -0.616639, 0.099674, -0.589347, 0.481123, 0.119512, 0.093991, 0.121437, 0.136184, 0.107563, 0.108471, 0.133349, 0.11471, 0.118699, 0.137976, 0.099823, 0.074773, 0.077712, 0.053346, 0.443524, 0.074076, 0.449853, 0.062494, 0.438562, 0.081383, 0.435763]"
Nc1cc(=O)n(C2c3ccccc3Oc3ccccc32)c(=O)[nH]1,"[-0.658263, 0.528946, -0.574945, 0.564136, -0.648308, -0.289654, 0.113237, -0.060234, -0.097586, -0.132706, -0.084607, -0.211002, 0.207049, -0.263624, 0.207049, -0.211002, -0.084607, -0.132706, -0.097586, -0.060234, 0.672615, -0.646648, -0.483298, 0.401579, 0.401579, 0.183102, 0.083124, 0.117067, 0.111293, 0.111357, 0.1416, 0.1416, 0.111357, 0.111293, 0.117067, 0.411957]"
CCOC(=O)c1c[nH]c2ccc3nc(C)cn3c2c1=O,"[-0.364521, 0.127041, -0.301473, 0.640197, -0.636196, -0.299221, 0.125706, -0.2297, 0.167633, -0.171861, -0.14993, 0.280033, -0.60955, 0.271714, -0.389785, -0.196323, 0.062178, -0.037809, 0.398621, -0.597281, 0.118355, 0.118355, 0.118355, 0.070591, 0.070591, 0.152954, 0.392252, 0.164355, 0.159557, 0.133313, 0.133313, 0.133313, 0.145221]"
o1c(C(=[NH+]c2cc3c(n([C@H]4CC[N@H+](C)CCC4)cc3)cc2)N)ccc1,"[-0.134239, 0.055735, 0.454689, -0.355214, 0.187012, -0.219188, 0.042172, 0.100407, -0.055376, 0.122052, -0.211569, -0.042031, 0.075375, -0.257388, -0.054244, -0.146959, -0.191581, -0.055094, -0.289401, -0.171483, -0.192905, -0.598273, -0.168281, -0.198164, 0.069529, 0.380524, 0.130533, 0.08198, 0.109435, 0.115681, 0.112217, 0.11683, 0.334081, 0.1396, 0.141408, 0.14072, 0.10854, 0.114487, 0.098555, 0.1025, 0.09007, 0.091688, 0.134017, 0.140902, 0.126473, 0.128838, 0.410966, 0.398559, 0.180938, 0.160688, 0.144194]"
O=C(NCc1ccncc1)c1c2ccccc2n2ccsc12,"[-0.728909, 0.596993, -0.395826, -0.0253, 0.135621, -0.193596, 0.113852, -0.446113, 0.113852, -0.193596, -0.257028, 0.010033, -0.142358, -0.115308, -0.110641, -0.174805, 0.105934, 0.001502, -0.02275, -0.232798, 0.080739, 0.064499, 0.370231, 0.097377, 0.097377, 0.122093, 0.092846, 0.092846, 0.122093, 0.115787, 0.107319, 0.106537, 0.130992, 0.167712, 0.19279]"
CNC(=O)c1ccc(C(=O)NC(C)(COC)C(F)(F)F)cn1,"[-0.155112, -0.331123, 0.515769, -0.682024, 0.133337, -0.145764, -0.039206, -0.091411, 0.558649, -0.621679, -0.439467, 0.128734, -0.400372, -0.013624, -0.271882, -0.13461, 0.709909, -0.247006, -0.247006, -0.247006, 0.102454, -0.391892, 0.106611, 0.106611, 0.106611, 0.35446, 0.1467, 0.152516, 0.350208, 0.140367, 0.140367, 0.140367, 0.085798, 0.085798, 0.094921, 0.094921, 0.094921, 0.109156]"
Cc1cc(Br)c(C)c(O)c1CC(=O)[O-],"[-0.361614, 0.134104, -0.257307, 0.066726, -0.14805, -0.011948, -0.34172, 0.232232, -0.560324, -0.072588, -0.3005, 0.736542, -0.750426, -0.801614, 0.119788, 0.119788, 0.119788, 0.121699, 0.115182, 0.115182, 0.115182, 0.367324, 0.121276, 0.121276]"
O=C1C=C2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@@H](O)C3(C)C)[C@@H](O)[C@]1(C=C)C,"[-0.574928, 0.477651, -0.306907, 0.108899, -0.056745, -0.052391, -0.160375, -0.081534, 0.143301, -0.384858, -0.32187, 0.473498, -0.539354, 0.07834, -0.600109, 0.150433, -0.393289, -0.384277, 0.186361, -0.62393, 0.007241, -0.061691, -0.31892, -0.361118, 0.140462, 0.116116, 0.106308, 0.104165, 0.072994, 0.125331, 0.12317, 0.122617, 0.142812, 0.122956, 0.103664, 0.415358, 0.127473, 0.124887, 0.114666, 0.112106, 0.116575, 0.113691, 0.047219, 0.410066, 0.09181, 0.13992, 0.140211, 0.125436, 0.125566, 0.110993]"
O=C(OCc1nnc(C2CC2)n1C1CC1)c1cc(F)ccc1F,"[-0.583105, 0.623599, -0.263422, -0.020107, 0.269994, -0.409147, -0.403283, 0.300105, -0.094941, -0.205623, -0.205623, -0.103518, 0.094055, -0.245209, -0.245209, -0.168245, -0.1985, 0.282911, -0.162289, -0.167128, -0.199009, 0.287285, -0.147991, 0.122438, 0.122438, 0.113863, 0.12033, 0.12033, 0.12033, 0.12033, 0.095109, 0.133588, 0.133588, 0.133588, 0.133588, 0.16031, 0.165926, 0.168644]"
CSc1ccccc1NC(=O)c1nnn2cc(C)[nH]c(=O)c12,"[-0.342932, -0.107884, -0.020338, -0.119289, -0.100678, -0.079359, -0.168612, 0.202777, -0.412035, 0.557448, -0.621054, 0.003696, -0.236817, -0.178966, 0.223242, -0.221227, 0.295096, -0.408979, -0.365119, 0.547769, -0.630702, -0.06163, 0.140097, 0.140097, 0.140097, 0.113214, 0.115712, 0.116408, 0.129415, 0.332515, 0.18437, 0.149226, 0.149226, 0.149226, 0.385988]"
CCCn1ccnc(Oc2cccc(C)c2N)c1=O,"[-0.318042, -0.099344, -0.032168, -0.038932, -0.053952, -0.009699, -0.401374, 0.298259, -0.242022, 0.128387, -0.210735, -0.123941, -0.16551, 0.063846, -0.357456, 0.129532, -0.676064, 0.394652, -0.640218, 0.104161, 0.104161, 0.104161, 0.078875, 0.078875, 0.100389, 0.100389, 0.159793, 0.123553, 0.142986, 0.109713, 0.109209, 0.119539, 0.119539, 0.119539, 0.339949, 0.339949]"
O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2ncnn12,"[-0.620488, 0.562492, -0.415231, 0.346173, -0.246861, 0.016832, 0.19798, -0.334495, -0.100881, -0.154136, 0.078707, 0.131958, -0.159826, -0.074602, -0.085001, -0.076232, -0.162209, -0.341164, 0.459687, -0.562611, 0.215369, -0.387615, -0.028865, 0.182051, 0.163883, 0.185322, 0.136912, 0.121874, 0.113595, 0.122277, 0.135328, 0.416964, 0.162813]"
CC1OC(Sc2ncccn2)CCC1[NH+](C)C,"[-0.408506, 0.197161, -0.315711, 0.207808, -0.187611, 0.378917, -0.440368, 0.168746, -0.210783, 0.168746, -0.440368, -0.197008, -0.168634, 0.03329, 0.047079, -0.249808, -0.249808, 0.126689, 0.126689, 0.126689, 0.083296, 0.06481, 0.113517, 0.146952, 0.113517, 0.107604, 0.107604, 0.107955, 0.107955, 0.119275, 0.335084, 0.146537, 0.146537, 0.146537, 0.146537, 0.146537, 0.146537]"
O1[C@@]2(C)[C@@]3(c4c(ccc(O)c4)C[C@H]2[N@H+](C2CC2)CC3)C[C@H]1C,"[-0.376085, 0.249602, -0.422262, 0.043671, 0.034616, 0.013399, -0.116822, -0.268111, 0.333071, -0.583909, -0.28432, -0.217151, 0.040138, -0.047986, 0.07091, -0.249921, -0.247931, -0.033448, -0.185413, -0.253042, 0.265985, -0.406418, 0.134595, 0.128341, 0.13179, 0.114052, 0.140393, 0.47525, 0.138818, 0.112488, 0.1308, 0.106297, 0.328244, 0.105685, 0.141969, 0.132317, 0.131275, 0.142465, 0.098153, 0.119719, 0.101403, 0.116033, 0.110007, 0.09981, 0.038499, 0.124834, 0.120238, 0.11795]"
Clc1c(C#N)ccc(N2C(=O)N3C(C(O)CC3)C2)c1C,"[-0.077984, 0.077712, -0.028786, 0.322796, -0.506068, -0.07402, -0.170758, 0.16779, -0.222729, 0.603489, -0.670121, -0.272546, 0.056008, 0.240924, -0.663201, -0.2331, -0.000735, -0.066084, 0.039944, -0.364693, 0.146425, 0.147674, 0.081259, 0.057155, 0.439866, 0.111776, 0.098978, 0.074759, 0.089659, 0.102918, 0.094205, 0.128974, 0.135832, 0.132681]"
[O-]C(=O)C1[NH2+]C(CC)(C)c2[nH]c3c(cccc3)c2C1,"[-0.80627, 0.683931, -0.778809, 0.009725, -0.278919, 0.257131, -0.159729, -0.321465, -0.423763, 0.05796, -0.313793, 0.168994, -0.041422, -0.134784, -0.143184, -0.117449, -0.202249, -0.08643, -0.165842, 0.115769, 0.364753, 0.355982, 0.098722, 0.104491, 0.113333, 0.113786, 0.108243, 0.136288, 0.141595, 0.145592, 0.339468, 0.108371, 0.101839, 0.103719, 0.129844, 0.102467, 0.112105]"
C=CCC1=C(C)[C@@]2(OC1)C(=O)N(C)c1ccccc12,"[-0.357909, -0.022919, -0.152338, 0.011146, 0.002705, -0.34819, 0.126702, -0.348797, 0.03229, 0.451311, -0.606671, -0.087565, -0.206416, 0.132192, -0.192229, -0.075199, -0.128616, -0.091794, -0.082404, 0.138571, 0.138571, 0.093187, 0.10211, 0.10211, 0.126306, 0.126306, 0.126306, 0.077515, 0.077515, 0.122073, 0.122073, 0.122073, 0.129336, 0.111999, 0.10985, 0.1188]"
Cc1c(C(C2CCC[NH2+]2)[NH+](C)C)c2ccccc2n1C,"[-0.411011, 0.175123, -0.198116, 0.031561, 0.109129, -0.17297, -0.14222, 0.014573, -0.233925, 0.042037, -0.247104, -0.247104, -0.028956, -0.149329, -0.131218, -0.111961, -0.196035, 0.102754, -0.016866, -0.219458, 0.143101, 0.143101, 0.143101, 0.128033, 0.109772, 0.102913, 0.102913, 0.094133, 0.094133, 0.105717, 0.105717, 0.363849, 0.363849, 0.323474, 0.147567, 0.147567, 0.147567, 0.147567, 0.147567, 0.147567, 0.118441, 0.104417, 0.105637, 0.124355, 0.123012, 0.123012, 0.123012]"
Nc1nc(C(=O)c2ccc(Cl)c(Cl)c2)no1,"[-0.682492, 0.633397, -0.632544, 0.234362, 0.417178, -0.481381, -0.02192, -0.087658, -0.134993, 0.109877, -0.093953, 0.093659, -0.096419, -0.142226, -0.278794, -0.119756, 0.416977, 0.425093, 0.131924, 0.157688, 0.151983]"
CCOC(=O)C1C2C(=O)Nc3ccccc3C(O)C12C,"[-0.365508, 0.124298, -0.274122, 0.652149, -0.637026, -0.246347, -0.227761, 0.609402, -0.694966, -0.415757, 0.18801, -0.186942, -0.08731, -0.108335, -0.131702, -0.060341, 0.171266, -0.599221, 0.120227, -0.387923, 0.119179, 0.119179, 0.119179, 0.071721, 0.071721, 0.152744, 0.161924, 0.379431, 0.133458, 0.109445, 0.1103, 0.12112, 0.079826, 0.419553, 0.129709, 0.129709, 0.129709]"
O=c1oc2c(cc(O)cc2)cc1C(=O)/C=C/c1cc2c(cc1)OCO2,"[-0.614525, 0.603153, -0.254599, 0.231926, -0.00995, -0.244334, 0.318862, -0.558831, -0.182971, -0.17749, 0.00489, -0.212711, 0.489729, -0.594393, -0.273583, -0.011602, 0.070783, -0.241739, 0.161325, 0.1773, -0.199232, -0.126107, -0.262121, 0.220165, -0.271227, 0.153803, 0.467335, 0.161769, 0.155235, 0.154923, 0.129325, 0.114674, 0.155961, 0.150535, 0.125298, 0.094971, 0.093452]"
c1ccc2c(c1)cc1n2CC[NH2+]C1c1ccncc1,"[-0.136072, -0.111742, -0.194376, 0.105001, 0.019006, -0.141296, -0.312102, 0.091095, -0.064001, -0.050617, -0.024449, -0.201992, 0.050413, 0.097924, -0.184648, 0.113453, -0.423451, 0.113453, -0.184648, 0.102884, 0.10384, 0.121554, 0.114017, 0.147609, 0.110837, 0.110837, 0.130804, 0.130804, 0.364218, 0.364218, 0.145996, 0.147689, 0.098028, 0.098028, 0.147689]"
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]"
O1c2c(ccc(C[NH+]3CN=C4C(=C(O)CC(C)(C)C4)C3)c2)OC1,"[-0.275951, 0.166179, 0.160635, -0.195925, -0.158813, 0.05653, -0.099629, 0.00447, 0.103186, -0.533344, 0.301183, -0.226481, 0.365482, -0.500795, -0.300919, 0.251094, -0.389682, -0.388666, -0.267206, -0.04407, -0.252079, -0.275423, 0.230377, 0.147691, 0.131215, 0.132891, 0.129811, 0.320436, 0.12287, 0.090216, 0.47112, 0.130532, 0.124367, 0.115562, 0.105511, 0.114189, 0.11494, 0.112905, 0.110156, 0.103435, 0.112399, 0.120968, 0.128248, 0.155322, 0.083587, 0.09148]"
Cn1nnc(SCC=CCSc2nnn(C)n2)n1,"[-0.284673, 0.342963, -0.160214, -0.333577, 0.245946, -0.04264, -0.139534, -0.078199, -0.078199, -0.139534, -0.04264, 0.245946, -0.333577, -0.160214, 0.342963, -0.284673, -0.382815, -0.382815, 0.15683, 0.15683, 0.15683, 0.121399, 0.121399, 0.119454, 0.119454, 0.121399, 0.121399, 0.15683, 0.15683, 0.15683]"
O=C1c2ccccc2N2C(=O)c3ccccc3C2N1CC1CCCO1,"[-0.63279, 0.524241, -0.150717, -0.065687, -0.118481, -0.049866, -0.186108, 0.20496, -0.255668, 0.529955, -0.561652, -0.103799, -0.071447, -0.097661, -0.055634, -0.123096, 0.018603, 0.170623, -0.222494, -0.086058, 0.182264, -0.182488, -0.148488, 0.073908, -0.352589, 0.114135, 0.114849, 0.120787, 0.130324, 0.124328, 0.119801, 0.121117, 0.099658, 0.110959, 0.093575, 0.093575, 0.051706, 0.093169, 0.093169, 0.083701, 0.083701, 0.055808, 0.055808]"
CC(C)(C)C(=O)c1cc(CCC(=O)[O-])ccc1F,"[-0.377406, 0.1629, -0.377406, -0.377406, 0.454199, -0.533369, -0.149272, -0.142555, 0.097532, -0.140432, -0.277348, 0.750273, -0.85924, -0.840052, -0.110747, -0.220044, 0.266629, -0.158252, 0.116615, 0.116615, 0.116615, 0.116615, 0.116615, 0.116615, 0.116615, 0.116615, 0.116615, 0.121988, 0.087027, 0.087027, 0.105707, 0.105707, 0.125606, 0.149399]"
[O-][N+](=O)c1cc2c([nH]c(O)c2[NH+]=NC(=O)CCCCC)cc1,"[-0.426164, 0.600347, -0.424999, 0.040119, -0.123689, -0.057591, 0.218819, -0.337625, 0.502177, -0.436864, -0.00818, 0.111529, -0.295598, 0.58355, -0.530957, -0.280559, -0.110478, -0.127142, -0.07272, -0.329448, -0.158391, -0.090148, 0.175545, 0.423446, 0.508902, 0.33645, 0.138489, 0.139095, 0.072301, 0.07391, 0.071107, 0.071073, 0.062886, 0.062832, 0.095288, 0.097384, 0.097148, 0.176587, 0.151567]"
COc1c[nH]c(NS(=O)(=O)c2ccc(N)cc2)nc1=O,"[-0.131915, -0.212135, 0.028604, -0.031147, -0.305838, 0.603386, -0.579631, 1.228939, -0.642454, -0.642454, -0.211654, -0.044915, -0.234597, 0.358022, -0.637597, -0.234597, -0.044915, -0.653962, 0.532474, -0.712465, 0.11065, 0.11065, 0.11065, 0.16086, 0.388661, 0.387896, 0.12645, 0.145545, 0.377745, 0.377745, 0.145545, 0.12645]"
O=C(CCN1CC(c2nc3ccccc3s2)C1)N1CCOCC1,"[-0.684303, 0.547199, -0.293026, -0.006945, -0.26431, -0.053894, -0.061022, 0.224649, -0.474481, 0.187545, -0.159601, -0.099758, -0.096037, -0.128415, -0.015549, -0.015669, -0.053894, -0.151263, -0.067266, 0.05012, -0.35903, 0.05012, -0.067266, 0.127192, 0.127192, 0.065061, 0.065061, 0.08344, 0.08344, 0.109242, 0.128339, 0.113515, 0.115115, 0.128586, 0.08344, 0.08344, 0.095324, 0.095324, 0.074434, 0.074434, 0.074434, 0.074434, 0.095324, 0.095324]"
CCC(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,"[-0.321987, -0.106704, -0.041866, -0.027059, -0.326893, 0.524754, -0.563501, -0.058185, -0.069013, -0.059027, -0.061434, -0.057051, -0.126875, 1.166548, -0.571673, -0.571673, 0.079081, -0.153682, -0.094368, -0.112972, -0.094368, -0.153682, 0.10033, 0.10033, 0.10033, 0.071993, 0.071993, 0.070157, 0.101361, 0.101361, 0.134317, 0.13209, 0.130714, 0.151169, 0.11112, 0.104737, 0.103768, 0.104737, 0.11112]"
Clc1cc(C(=O)c2ccccc2)c2c(c1)C(C([O-])=O)CS2(=O)=O,"[-0.111381, 0.190225, -0.179194, 0.021737, 0.429358, -0.517269, -0.05746, -0.086189, -0.090563, -0.06337, -0.096528, -0.09021, -0.185399, 0.12476, -0.178972, -0.133121, 0.718999, -0.812223, -0.787837, -0.326665, 1.143612, -0.646798, -0.648203, 0.17009, 0.11523, 0.115873, 0.116014, 0.118771, 0.116543, 0.148374, 0.126837, 0.189787, 0.165171]"
C=CCn1c(SCC)nnc1[C@]1(C)COc2ccccc2O1,"[-0.311846, -0.064807, -0.034525, -0.063843, 0.220948, -0.072624, -0.072035, -0.315451, -0.376325, -0.373533, 0.200929, 0.254658, -0.430031, -0.049562, -0.239287, 0.141178, -0.199341, -0.11119, -0.113043, -0.194471, 0.149506, -0.295212, 0.143041, 0.143041, 0.109418, 0.117387, 0.117387, 0.102991, 0.102991, 0.118032, 0.118032, 0.118032, 0.143769, 0.143769, 0.143769, 0.114205, 0.114205, 0.139329, 0.110043, 0.110043, 0.140425]"
COc1ccc(C(=O)NC2=C3N=CN=C3C=CC2)cc1,"[-0.135626, -0.225517, 0.285708, -0.22289, -0.067018, -0.109901, 0.562864, -0.567736, -0.372956, 0.306526, 0.008465, -0.528519, 0.238995, -0.589887, 0.244872, -0.195717, -0.019823, -0.232381, -0.067018, -0.22289, 0.111032, 0.111032, 0.111032, 0.140191, 0.125896, 0.335477, 0.115207, 0.134086, 0.12068, 0.169863, 0.169863, 0.125896, 0.140191]"
CC(C)(C)n1c(-c2ccncc2)nc2cccc(C(=O)[O-])c12,"[-0.415014, 0.374623, -0.415014, -0.415014, -0.139308, 0.301819, 0.068146, -0.168162, 0.117463, -0.420916, 0.117463, -0.168162, -0.593371, 0.167319, -0.172876, -0.100461, -0.142847, -0.121598, 0.706513, -0.812145, -0.794323, 0.075341, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.124075, 0.14327, 0.096819, 0.096819, 0.14327, 0.125677, 0.111882, 0.116109]"
CCc1ccc2c(c1)C(C)(C)C1(C)NC(=O)CCN21,"[-0.319423, -0.115425, 0.072016, -0.159639, -0.218131, 0.136958, -0.035897, -0.188568, 0.127906, -0.378214, -0.378214, 0.335872, -0.43682, -0.454688, 0.625803, -0.749515, -0.293257, 0.013884, -0.253189, 0.098244, 0.098244, 0.098244, 0.074294, 0.074294, 0.111182, 0.119356, 0.113416, 0.117239, 0.117239, 0.117239, 0.117239, 0.117239, 0.117239, 0.132576, 0.132576, 0.132576, 0.352627, 0.136107, 0.136107, 0.07763, 0.07763]"
C[C@@H]1CCC[C@](C#N)(NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1,"[-0.361984, 0.084266, -0.163688, -0.121246, -0.207929, 0.253102, 0.315827, -0.53488, -0.460616, 0.608487, -0.635585, -0.33546, 0.15183, -0.073972, -0.278751, 0.710003, -0.666492, -0.352704, 0.453408, -0.433174, -0.433174, -0.433174, -0.073972, -0.236766, 0.105865, 0.105865, 0.105865, 0.049368, 0.077426, 0.077426, 0.078467, 0.078467, 0.103624, 0.103624, 0.361755, 0.165693, 0.111819, 0.111819, 0.127008, 0.127008, 0.127008, 0.127008, 0.127008, 0.127008, 0.127008, 0.127008, 0.127008, 0.111819, 0.111819, 0.111426, 0.111426]"
COc1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,"[-0.132699, -0.243347, 0.273386, -0.225835, -0.096372, -0.01645, 0.225655, -0.48399, 0.274938, -0.495788, 0.352063, -0.61697, 0.387094, -0.040891, -0.034366, -0.024448, -0.123833, -0.220555, -0.096372, -0.225835, 0.107956, 0.107956, 0.107956, 0.135596, 0.118094, 0.093041, 0.093233, 0.093233, 0.095355, 0.095355, 0.131577, 0.131577, 0.118094, 0.135596]"
CCC(NS(=O)(=O)Cc1cc(C)on1)C(=O)[O-],"[-0.322743, -0.100602, 0.032655, -0.580707, 1.256982, -0.650852, -0.650852, -0.386737, 0.28012, -0.378746, 0.341341, -0.419701, -0.083528, -0.359239, 0.678527, -0.795264, -0.808107, 0.102107, 0.102107, 0.102107, 0.080842, 0.080842, 0.089264, 0.335767, 0.206539, 0.206539, 0.184519, 0.152274, 0.152274, 0.152274]"
Clc1cc(CNC(=[NH2+])/C=C/c2ccccc2)ccc1,"[-0.14855, 0.162665, -0.218019, 0.09483, -0.020136, -0.34529, 0.526753, -0.611571, -0.256372, -0.059147, 0.081576, -0.141538, -0.0938, -0.088333, -0.097623, -0.128826, -0.155171, -0.066466, -0.16929, 0.147975, 0.09994, 0.088002, 0.359237, 0.405281, 0.397672, 0.164718, 0.12872, 0.118591, 0.10957, 0.107887, 0.112223, 0.114384, 0.121453, 0.119512, 0.139144]"
COc1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1,"[-0.130255, -0.241798, 0.274291, -0.223316, -0.097946, 0.027556, 0.028502, -0.211653, 0.152413, 0.08016, 0.032727, -0.046633, -0.140512, -0.127343, -0.140512, -0.046633, 0.096593, -0.097946, -0.223316, 0.108215, 0.108215, 0.108215, 0.138099, 0.119393, 0.217009, 0.111213, 0.111213, 0.094671, 0.094671, 0.077721, 0.077721, 0.094671, 0.094671, 0.111213, 0.111213, 0.119393, 0.138099]"
C1=CN=C(C2Nc3ccccc3-c3nc4ccccc4n32)C1,"[-0.142533, 0.000842, -0.412777, 0.221636, 0.198963, -0.442337, 0.224355, -0.215201, -0.064929, -0.145876, -0.087183, -0.1234, 0.311639, -0.58193, 0.158133, -0.165093, -0.119449, -0.102331, -0.185384, 0.09667, -0.135625, -0.23826, 0.126956, 0.115268, 0.105603, 0.34867, 0.133499, 0.111261, 0.111149, 0.108698, 0.12439, 0.109406, 0.110236, 0.132839, 0.156047, 0.156047]"
O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCOCC1,"[-0.61759, 1.144816, -0.602216, -0.150758, 0.128044, -0.352085, 0.278531, -0.080653, 0.015355, -0.042121, -0.038399, -0.329122, -0.057218, 0.053897, -0.345503, 0.048168, -0.062034, 0.142405, 0.174272, 0.091187, 0.091187, 0.081867, 0.081867, 0.081867, 0.081867, 0.091187, 0.091187]"
COc1c(Cl)cc(Cl)cc1C(OCC[NH3+])C1CC1,"[-0.133715, -0.250533, 0.130636, 0.071261, -0.093303, -0.223035, 0.165554, -0.132535, -0.196973, -0.010752, 0.153725, -0.319178, 0.02881, 0.022026, -0.453368, -0.075393, -0.232732, -0.232732, 0.102918, 0.102918, 0.102918, 0.160016, 0.137192, 0.057413, 0.071227, 0.071227, 0.100155, 0.100155, 0.405418, 0.405418, 0.405418, 0.103937, 0.113976, 0.113976, 0.113976, 0.113976]"
P([O-])([O-])(=O)C(F)(F)c1ccc(C(=O)NC(C)C)cc1,"[1.213938, -0.987792, -0.987792, -0.979823, 0.252936, -0.231054, -0.231054, -0.000363, -0.114441, -0.113224, -0.054374, 0.528031, -0.611996, -0.439746, 0.270178, -0.396043, -0.396043, -0.113224, -0.114441, 0.118465, 0.114319, 0.296901, 0.047355, 0.116084, 0.116084, 0.116084, 0.116084, 0.116084, 0.116084, 0.114319, 0.118465]"
CCC([NH3+])Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,"[-0.331026, -0.143283, 0.168874, -0.47905, -0.116033, 0.029766, 0.150735, -0.50897, 0.285756, -0.179593, 0.560282, -0.630117, -0.470815, 0.667992, -0.67484, -0.192812, -0.035444, 0.101221, -0.362796, -0.362796, 0.108999, 0.108999, 0.108999, 0.089181, 0.089181, 0.091346, 0.404682, 0.404682, 0.404682, 0.128292, 0.128292, 0.172467, 0.400762, 0.092911, 0.092911, 0.050974, 0.107598, 0.107598, 0.107598, 0.107598, 0.107598, 0.107598]"
Nc1c(F)cccc1C(=O)Nc1c(F)cccc1C(=O)[O-],"[-0.662267, 0.188152, 0.169335, -0.149803, -0.205517, -0.120385, -0.111973, -0.166399, 0.575, -0.664789, -0.389828, 0.112849, 0.200764, -0.136704, -0.204839, -0.088767, -0.107443, -0.132219, 0.689756, -0.809981, -0.762211, 0.343878, 0.36296, 0.147943, 0.114823, 0.110733, 0.310011, 0.152477, 0.119927, 0.114519]"
Cc1nc2ccc(-n3nnc(O)c3C#N)cc2s1,"[-0.409684, 0.314607, -0.476373, 0.194631, -0.13143, -0.153171, 0.133226, 0.122835, -0.094426, -0.38173, 0.396221, -0.473835, -0.103399, 0.31012, -0.458935, -0.194889, 0.007038, -0.008265, 0.155676, 0.155676, 0.155676, 0.142471, 0.137312, 0.492979, 0.167669]"
COCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1,"[-0.139235, -0.266452, 0.021325, 0.040243, 0.256543, -0.603764, 0.318052, -0.023612, -0.190255, 0.076057, -0.365171, 0.076057, -0.190255, -0.381614, 0.054089, 0.347839, -0.414099, -0.414099, -0.414099, -0.240065, -0.240065, 0.093779, 0.093779, 0.093779, 0.062373, 0.062373, 0.08101, 0.088926, 0.088926, 0.059222, 0.059222, 0.059222, 0.059222, 0.088926, 0.088926, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.124668, 0.12272, 0.12272, 0.12272, 0.12272]"
O=C1N(c2c3c(c(C#N)cc2)cccc3)C(=O)C2N1CCC2O,"[-0.601594, 0.607515, -0.28193, 0.178483, -0.004382, 0.054557, -0.010404, 0.323345, -0.506978, -0.077655, -0.16571, -0.140341, -0.066369, -0.083194, -0.120632, 0.533876, -0.535268, -0.067268, -0.237993, 0.000862, -0.230102, 0.264082, -0.646772, 0.152115, 0.15875, 0.117888, 0.11626, 0.122187, 0.116654, 0.142502, 0.096204, 0.080016, 0.100279, 0.117691, 0.046201, 0.447126]"
O=C1NC(c2ccc(F)cc2)OC1C(=O)c1ccccc1,"[-0.66038, 0.567259, -0.459009, 0.298245, -0.019883, -0.091009, -0.231694, 0.303671, -0.170164, -0.231694, -0.091009, -0.319266, -0.043748, 0.433698, -0.512985, -0.051819, -0.09271, -0.097458, -0.062587, -0.097458, -0.09271, 0.394632, 0.047132, 0.125141, 0.151539, 0.151539, 0.125141, 0.133425, 0.119672, 0.119236, 0.116344, 0.119236, 0.119672]"
CCCc1nc2[nH]c(-c3ccccc3)c(Cl)c(=O)n2n1,"[-0.329109, -0.053706, -0.216575, 0.406358, -0.594208, 0.460815, -0.313623, 0.217706, 0.016287, -0.126707, -0.08758, -0.091728, -0.086868, -0.126984, -0.140973, -0.057918, 0.492149, -0.599853, -0.018986, -0.430895, 0.103728, 0.102391, 0.103396, 0.070511, 0.070212, 0.116536, 0.113514, 0.405597, 0.125545, 0.116894, 0.113391, 0.115218, 0.125464]"
OCC1C[NH+](Cc2ccccc2)C(c2ccccc2)O1,"[-0.631871, 0.061285, 0.166401, -0.107758, -0.0573, -0.094535, 0.067959, -0.144697, -0.092619, -0.096248, -0.092619, -0.144697, 0.235908, -0.010669, -0.127592, -0.089209, -0.08807, -0.089209, -0.127592, -0.328838, 0.440697, 0.078796, 0.078796, 0.068779, 0.140593, 0.140593, 0.314106, 0.132965, 0.132965, 0.121621, 0.109798, 0.110631, 0.109798, 0.121621, 0.109426, 0.122316, 0.112763, 0.110631, 0.112763, 0.122316]"
S=P(SC(CC)C)(OCC)N1C(=O)OCC1,"[-0.470035, 0.810496, -0.24035, 0.120851, -0.105151, -0.319925, -0.364625, -0.375629, 0.146416, -0.357103, -0.402896, 0.687537, -0.514114, -0.282371, 0.049867, -0.013726, 0.067097, 0.07064, 0.069834, 0.102913, 0.105157, 0.103658, 0.104516, 0.121601, 0.116344, 0.064414, 0.05861, 0.106863, 0.106644, 0.126884, 0.072171, 0.075426, 0.081671, 0.076314]"
Cc1nc(C)c(-c2nnc(SCc3noc4c3CCCC4)o2)s1,"[-0.405591, 0.300302, -0.483141, 0.313292, -0.395404, -0.197194, 0.381382, -0.319604, -0.355016, 0.312869, -0.000617, -0.190813, 0.191408, -0.357107, -0.071226, 0.211678, -0.114649, -0.129876, -0.126354, -0.112304, -0.201683, -0.209, 0.053303, 0.154415, 0.154415, 0.154415, 0.137395, 0.137395, 0.137395, 0.152935, 0.152935, 0.091307, 0.091307, 0.078213, 0.078213, 0.079828, 0.079828, 0.112674, 0.112674]"
O=C1N2c3c(cccc3)[C@@]3(O)[C@]24N(C(=O)C3)CCC[C@]4(CC)CC1,"[-0.635361, 0.582123, -0.253738, 0.172311, -0.097996, -0.101695, -0.118769, -0.082738, -0.184698, 0.287841, -0.567933, 0.157305, -0.236267, 0.592221, -0.648811, -0.362025, -0.019525, -0.14103, -0.182739, 0.071968, -0.125666, -0.317463, -0.152998, -0.277908, 0.120898, 0.110113, 0.112971, 0.122782, 0.408349, 0.165068, 0.165068, 0.085399, 0.085399, 0.084315, 0.084315, 0.085787, 0.085787, 0.074451, 0.074451, 0.106808, 0.106808, 0.106808, 0.096128, 0.096128, 0.132881, 0.132881]"
Clc1ccc(C=CCC[N@H+]2CCC[NH2+]CC2)s1,"[-0.07447, 0.045769, -0.178856, -0.159043, 0.042193, -0.163052, -0.067851, -0.15811, -0.041145, -0.011833, -0.053962, -0.186336, -0.012808, -0.213404, -0.046676, -0.081957, 0.024085, 0.151486, 0.136979, 0.124697, 0.107983, 0.111981, 0.097134, 0.104718, 0.12757, 0.322835, 0.135503, 0.111311, 0.126501, 0.122877, 0.104612, 0.117353, 0.382579, 0.383782, 0.132668, 0.140707, 0.149865, 0.144313]"
CCC(C#N)S(=O)(=O)N1CCCC(c2nc(C(C)C)cs2)C1,"[-0.321686, -0.083357, -0.197879, 0.358036, -0.477213, 1.131275, -0.603245, -0.603245, -0.29473, -0.01981, -0.143157, -0.148739, -0.03328, 0.188499, -0.488808, 0.212926, 0.074835, -0.356554, -0.356554, -0.277592, 0.054272, -0.043647, 0.114366, 0.114366, 0.114366, 0.098035, 0.098035, 0.21227, 0.08729, 0.08729, 0.09244, 0.09244, 0.084576, 0.084576, 0.097383, 0.06164, 0.107261, 0.107261, 0.107261, 0.107261, 0.107261, 0.107261, 0.179121, 0.083946, 0.083946]"
Brc1cc(C2COc3occc32)cs1,"[-0.067956, 0.004068, -0.224375, 0.091687, -0.011468, 0.047797, -0.304207, 0.342562, -0.190293, -0.040396, -0.217248, -0.163201, -0.247096, 0.087384, 0.15408, 0.087772, 0.095848, 0.095848, 0.12958, 0.158778, 0.170838]"
Oc1cc2c(cc1)C1C3[NH+](CC4CCC4)C(CC2(CC)C3)C1,"[-0.579615, 0.32937, -0.274626, 0.025603, -0.006523, -0.123871, -0.263168, -0.046749, 0.096815, -0.039662, -0.064224, 0.012728, -0.161318, -0.124518, -0.176785, 0.130905, -0.242189, 0.117813, -0.13134, -0.326547, -0.24432, -0.225267, 0.466899, 0.132202, 0.112637, 0.139511, 0.086961, 0.10715, 0.33452, 0.105831, 0.111021, 0.051721, 0.078517, 0.079651, 0.073849, 0.073753, 0.08174, 0.07824, 0.094582, 0.114226, 0.097437, 0.078946, 0.079863, 0.109137, 0.104083, 0.100018, 0.094421, 0.112741, 0.105659, 0.112173]"
COC1C[NH2+]C(C(=O)NC(C)C[NH+]2CCCC2)C1,"[-0.135687, -0.320563, 0.192886, -0.060559, -0.194276, 0.042077, 0.514498, -0.572464, -0.430454, 0.201738, -0.386458, -0.12175, -0.013858, -0.034322, -0.13863, -0.136834, -0.039952, -0.253464, 0.096769, 0.096769, 0.096769, 0.061185, 0.120826, 0.120826, 0.362853, 0.362853, 0.153379, 0.368411, 0.071518, 0.13012, 0.13012, 0.13012, 0.131994, 0.131994, 0.255964, 0.11384, 0.11384, 0.09033, 0.09033, 0.09033, 0.09033, 0.11384, 0.11384, 0.124459, 0.124459]"
CN(C(=O)N1CCCC(C(=O)[O-])C1)c1ccccc1,"[-0.207772, -0.241202, 0.593201, -0.689344, -0.147007, -0.030921, -0.147819, -0.126768, -0.133392, 0.716424, -0.812576, -0.849358, -0.032485, 0.197885, -0.213872, -0.079899, -0.146876, -0.079899, -0.213872, 0.112968, 0.112968, 0.112968, 0.085938, 0.085938, 0.082267, 0.082267, 0.081597, 0.081597, 0.090176, 0.077739, 0.077739, 0.121774, 0.107148, 0.103546, 0.107148, 0.121774]"
O=C1NCC(c2ccccc2)C2(CC[NH2+]CC2)CN1,"[-0.819224, 0.693594, -0.475327, 0.007631, -0.094322, 0.074202, -0.145593, -0.095972, -0.10916, -0.095972, -0.145593, 0.092646, -0.218027, 0.011192, -0.185427, 0.011192, -0.218027, -0.03336, -0.436738, 0.363892, 0.079522, 0.079522, 0.073269, 0.110304, 0.106744, 0.106376, 0.106744, 0.110304, 0.101137, 0.101137, 0.097099, 0.097099, 0.36492, 0.36492, 0.097099, 0.097099, 0.101137, 0.101137, 0.086342, 0.086342, 0.350139]"
COc1cccc(Cl)c1C(C(=O)[O-])[NH+]1CCN(C(C)=O)CC1,"[-0.132716, -0.201243, 0.245173, -0.242137, -0.026779, -0.203984, 0.132123, -0.079826, -0.139631, -0.052346, 0.665589, -0.795208, -0.757602, -0.012817, -0.071812, -0.058401, -0.174899, 0.606707, -0.491088, -0.691957, -0.058401, -0.071812, 0.111417, 0.111417, 0.111417, 0.138301, 0.1255, 0.135381, 0.13471, 0.328831, 0.118059, 0.118059, 0.114549, 0.114549, 0.161886, 0.161886, 0.161886, 0.114549, 0.114549, 0.118059, 0.118059]"
COC1CCCC1OC(=O)c1c(C)c2ccccc2oc1=O,"[-0.125364, -0.333742, 0.157432, -0.194806, -0.106433, -0.184165, 0.157491, -0.298943, 0.65528, -0.600023, -0.321466, 0.248549, -0.39747, -0.089033, -0.089499, -0.115015, -0.041888, -0.208217, 0.263749, -0.250773, 0.617699, -0.625066, 0.092892, 0.092892, 0.092892, 0.055262, 0.086832, 0.086832, 0.07299, 0.07299, 0.092518, 0.092518, 0.069601, 0.15023, 0.15023, 0.15023, 0.122927, 0.122547, 0.124072, 0.15325]"
CC(C)(C)C(O)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.38339, 0.198538, -0.38339, -0.38339, 0.207943, -0.606682, -0.253121, 0.014447, -0.53458, 0.691626, -0.230759, -0.230759, -0.230759, 0.691626, -0.230759, -0.230759, -0.230759, 0.109496, 0.109496, 0.109496, 0.109496, 0.109496, 0.109496, 0.109496, 0.109496, 0.109496, 0.025553, 0.42484, 0.121292, 0.121292, 0.446483]"
Cc1ccn(S(=O)(=O)c2ccc(C)c(N3CCCC3=O)c2C)n1,"[-0.390214, 0.294043, -0.284134, -0.014439, -0.063608, 1.144137, -0.569202, -0.571034, -0.192955, -0.058914, -0.144287, 0.143277, -0.381254, 0.054949, -0.1859, -0.021366, -0.122507, -0.265399, 0.560468, -0.682897, 0.134753, -0.389219, -0.431423, 0.137414, 0.136877, 0.13119, 0.165666, 0.15868, 0.139978, 0.14051, 0.137728, 0.133435, 0.136014, 0.081123, 0.083214, 0.091483, 0.093078, 0.129988, 0.130368, 0.132774, 0.144529, 0.133076]"
OC(C(c1ccccc1)C(C)C)CC[NH+]1CCCCC1,"[-0.623327, 0.231632, -0.133048, 0.075114, -0.146903, -0.09692, -0.109164, -0.093838, -0.145673, 0.109056, -0.361299, -0.365201, -0.229841, -0.033292, -0.013487, -0.040874, -0.156216, -0.130867, -0.153738, -0.046077, 0.404067, 0.03288, 0.070678, 0.110415, 0.106531, 0.105379, 0.102895, 0.108192, 0.046271, 0.100464, 0.105657, 0.103866, 0.103089, 0.103091, 0.109307, 0.110272, 0.104947, 0.092363, 0.119238, 0.329421, 0.115457, 0.109549, 0.091426, 0.098509, 0.076926, 0.081841, 0.098391, 0.090869, 0.116238, 0.115736]"
Cc1ccc(CC([NH3+])C(O)c2cn(C)nc2C)o1,"[-0.409116, 0.274892, -0.288092, -0.261605, 0.205862, -0.277614, 0.12465, -0.448587, 0.205432, -0.615254, -0.177199, -0.120628, 0.244769, -0.265348, -0.509604, 0.223084, -0.384736, -0.223961, 0.135761, 0.135761, 0.135761, 0.156629, 0.156567, 0.130514, 0.130514, 0.099896, 0.384295, 0.384295, 0.384295, 0.075553, 0.429256, 0.170094, 0.13217, 0.13217, 0.13217, 0.132452, 0.132452, 0.132452]"
CCc1ccc(N(CC)S(=O)(=O)N(C)C)cc1N,"[-0.324732, -0.102154, -0.012242, -0.124564, -0.226317, 0.19385, -0.3328, 0.050515, -0.344833, 1.202509, -0.637683, -0.637683, -0.234911, -0.216545, -0.216545, -0.298486, 0.251143, -0.707373, 0.103098, 0.103098, 0.103098, 0.08192, 0.08192, 0.110168, 0.122743, 0.073677, 0.073677, 0.115407, 0.115407, 0.115407, 0.117165, 0.117165, 0.117165, 0.117165, 0.117165, 0.117165, 0.134115, 0.34106, 0.34106]"
CCC1c2ccsc2CCN1C(=O)C(C)([NH3+])C1CC1,"[-0.318558, -0.128024, 0.098388, -0.02866, -0.159303, -0.195298, 0.035436, -0.014915, -0.173836, -0.025568, -0.157579, 0.438726, -0.618397, 0.225058, -0.430307, -0.510466, -0.10327, -0.226326, -0.226326, 0.104838, 0.104838, 0.104838, 0.081039, 0.081039, 0.078238, 0.130455, 0.161477, 0.106652, 0.106652, 0.088728, 0.088728, 0.147694, 0.147694, 0.147694, 0.407573, 0.407573, 0.407573, 0.109986, 0.126478, 0.126478, 0.126478, 0.126478]"
O=C(Oc1cc2c(cc1)C[C@@H]1[N@@H+](C)CC[C@@]21C)NCCCCCCC,"[-0.688267, 0.747324, -0.336247, 0.269705, -0.242413, 0.025955, 0.047292, -0.121629, -0.22098, -0.225905, 0.052685, 0.018402, -0.241093, -0.039486, -0.202629, 0.106676, -0.393497, -0.463427, 0.043394, -0.16088, -0.121729, -0.12586, -0.126371, -0.072648, -0.324744, 0.148561, 0.124885, 0.140289, 0.112682, 0.114483, 0.108238, 0.328891, 0.139426, 0.141922, 0.150492, 0.119851, 0.119108, 0.107783, 0.100203, 0.120298, 0.132155, 0.126951, 0.36829, 0.079783, 0.066511, 0.080159, 0.072013, 0.068764, 0.069314, 0.06361, 0.065946, 0.061307, 0.061016, 0.058281, 0.058293, 0.096145, 0.095713, 0.095009]"
CC(C)(C)OC(=O)N1CCC(Oc2nccs2)C1,"[-0.432826, 0.458291, -0.432826, -0.432826, -0.361686, 0.691275, -0.67568, -0.225165, -0.012029, -0.222597, 0.19902, -0.257769, 0.347256, -0.534566, 0.062515, -0.244144, 0.03905, -0.07084, 0.126244, 0.126244, 0.126244, 0.126244, 0.126244, 0.126244, 0.126244, 0.126244, 0.126244, 0.084949, 0.084949, 0.10908, 0.10908, 0.080803, 0.126245, 0.181703, 0.096272, 0.096272]"
Cc1nn(C(=O)C(C)(C)C)c(C)c1S(=O)(=O)N1CCCCC1,"[-0.399908, 0.29332, -0.313917, 0.002018, 0.504781, -0.494753, 0.163532, -0.380138, -0.380138, -0.380138, 0.287033, -0.413972, -0.362066, 1.191162, -0.644651, -0.644651, -0.312886, -0.009465, -0.14427, -0.125138, -0.14427, -0.009465, 0.143, 0.143, 0.143, 0.116776, 0.116776, 0.116776, 0.116776, 0.116776, 0.116776, 0.116776, 0.116776, 0.116776, 0.151904, 0.151904, 0.151904, 0.073959, 0.073959, 0.084607, 0.084607, 0.074009, 0.074009, 0.084607, 0.084607, 0.073959, 0.073959]"
CC(C)n1c(SCc2ncnn2C)nc2ccccc12,"[-0.388253, 0.225158, -0.388253, -0.109214, 0.238236, -0.067903, -0.231921, 0.29031, -0.547848, 0.178986, -0.408094, 0.159922, -0.24464, -0.564714, 0.160098, -0.159445, -0.107963, -0.097544, -0.174922, 0.100773, 0.120868, 0.120868, 0.120868, 0.051531, 0.120868, 0.120868, 0.120868, 0.168023, 0.168023, 0.145156, 0.13458, 0.13458, 0.13458, 0.12739, 0.110374, 0.113233, 0.124555]"
Oc1c(-c2nc(N)c(C#N)c(C([NH3+])C)c2)cccc1,"[-0.514266, 0.31406, -0.120836, 0.311818, -0.523414, 0.463269, -0.656556, -0.201389, 0.340268, -0.538916, 0.088556, 0.20041, -0.467945, -0.393407, -0.296008, -0.101295, -0.145218, -0.053865, -0.255324, 0.458499, 0.38896, 0.385535, 0.097994, 0.384933, 0.408708, 0.405263, 0.136521, 0.134121, 0.132191, 0.147087, 0.10857, 0.110173, 0.108175, 0.143327]"
S(=O)(=O)(N1CCOCC1)[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1,"[1.142145, -0.61505, -0.61505, -0.30476, -0.060322, 0.04664, -0.345359, 0.04664, -0.060322, -0.106064, -0.251862, 0.089825, 0.100298, -0.122713, -0.097646, 0.041941, 0.603162, -0.427749, -0.426769, -0.097646, -0.122713, 0.094189, 0.094189, 0.080645, 0.080645, 0.080645, 0.080645, 0.094189, 0.094189, 0.181591, 0.131873, 0.143047, 0.142239, 0.142239, 0.143047]"
C[NH+](C)C1CCN(C(=O)Nc2cc(F)cc(F)c2Cl)C1,"[-0.252493, 0.046377, -0.241322, 0.111418, -0.205154, -0.009526, -0.225314, 0.653427, -0.674116, -0.448213, 0.254813, -0.340741, 0.342949, -0.155164, -0.375624, 0.284998, -0.141582, -0.097553, -0.072387, -0.082466, 0.145655, 0.145655, 0.145655, 0.338491, 0.145655, 0.145655, 0.145655, 0.109887, 0.119194, 0.119194, 0.083755, 0.083755, 0.323801, 0.168668, 0.197808, 0.104594, 0.104594]"
[NH3+]CC(CCc1ccccc1Cl)c1ccccn1,"[-0.426548, 0.018296, -0.077371, -0.151804, -0.157515, 0.052405, -0.143281, -0.102397, -0.090744, -0.170202, 0.088279, -0.118605, 0.23896, -0.191122, -0.019181, -0.148518, 0.107229, -0.459953, 0.392624, 0.392624, 0.392624, 0.102761, 0.102761, 0.093338, 0.087173, 0.087173, 0.084352, 0.084352, 0.116416, 0.106989, 0.111107, 0.130792, 0.131662, 0.117306, 0.127363, 0.090659]"
COC(=O)C1(N(C)C(=O)CC(C)(C)C)CCCCC1,"[-0.134002, -0.221746, 0.563592, -0.57007, 0.108147, -0.153443, -0.233275, 0.552605, -0.652868, -0.332901, 0.2949, -0.390442, -0.390442, -0.390442, -0.209088, -0.115166, -0.122257, -0.115166, -0.209088, 0.118084, 0.118084, 0.118084, 0.117288, 0.117288, 0.117288, 0.113045, 0.113045, 0.109151, 0.109151, 0.109151, 0.109151, 0.109151, 0.109151, 0.109151, 0.109151, 0.109151, 0.092159, 0.092159, 0.074176, 0.074176, 0.070626, 0.070626, 0.074176, 0.074176, 0.092159, 0.092159]"
CC(C)(C)OC(=O)N1CCCC2(CC1)CC2CF,"[-0.432024, 0.454499, -0.432024, -0.432024, -0.348095, 0.685455, -0.684726, -0.250364, -0.008113, -0.142285, -0.169964, 0.128192, -0.191625, -0.01283, -0.30726, -0.132025, 0.112752, -0.232584, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.066443, 0.066443, 0.089045, 0.089045, 0.079777, 0.079777, 0.093926, 0.093926, 0.076649, 0.076649, 0.122671, 0.122671, 0.09663, 0.057281, 0.057281]"
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]"
Clc1c(Cl)cc2[nH]c(C3(C(F)(F)F)[NH2+]CCC3)nc2c1,"[-0.113067, 0.083595, 0.093662, -0.109897, -0.226361, 0.166782, -0.317775, 0.28473, 0.011183, 0.697142, -0.211678, -0.221619, -0.231064, -0.2248, 0.00358, -0.143356, -0.20473, -0.470873, 0.156909, -0.208067, 0.173634, 0.380397, 0.352831, 0.3674, 0.1257, 0.124542, 0.121556, 0.097655, 0.150266, 0.126588, 0.165131]"
CSc1cncc(Br)c1OC1CC1,"[-0.347473, -0.060536, -0.069307, 0.081795, -0.378327, 0.072656, -0.03061, -0.067297, 0.218595, -0.278805, 0.15987, -0.271249, -0.271249, 0.144067, 0.144067, 0.144067, 0.102718, 0.117701, 0.085276, 0.12601, 0.12601, 0.12601, 0.12601]"
CC(C)(C)OC(=O)N1Cc2ccsc2C(CO)C1,"[-0.431856, 0.455776, -0.431856, -0.431856, -0.348185, 0.699292, -0.675677, -0.236484, -0.033768, 0.015562, -0.168734, -0.19797, 0.027929, -0.056563, -0.03639, 0.107687, -0.619529, -0.043086, 0.125292, 0.125292, 0.125292, 0.125292, 0.125292, 0.125292, 0.125292, 0.125292, 0.125292, 0.09065, 0.09065, 0.134564, 0.160534, 0.082418, 0.053903, 0.053903, 0.439446, 0.086007, 0.086007]"
O=c1n(/C(C(=O)OCC)=C\C(=O)OCC)ccc(=O)n1CC#C,"[-0.583673, 0.605135, -0.157358, 0.109159, 0.573487, -0.567149, -0.280467, 0.127546, -0.372046, -0.279231, 0.641927, -0.575618, -0.279649, 0.121861, -0.363807, 0.136774, -0.348861, 0.567057, -0.614313, -0.212017, 0.017429, -0.0189, -0.365539, 0.081159, 0.081159, 0.120882, 0.120882, 0.120882, 0.186575, 0.075064, 0.075064, 0.120882, 0.120882, 0.120882, 0.164422, 0.17928, 0.134614, 0.134614, 0.281008]"
Cc1nc(C(F)(F)F)c(C(=O)NCc2ccccn2)s1,"[-0.410431, 0.298675, -0.404092, 0.012686, 0.757043, -0.247461, -0.247461, -0.247461, -0.149385, 0.552864, -0.620899, -0.38725, -0.039153, 0.242313, -0.187499, -0.021009, -0.149978, 0.110029, -0.432105, 0.106993, 0.157637, 0.157637, 0.157637, 0.327799, 0.094704, 0.094704, 0.136125, 0.119399, 0.12704, 0.090898]"
CC(=O)c1c(O)cc(O)c2c1OC(C)(C)CC2=O,"[-0.486332, 0.605821, -0.5817, -0.33767, 0.397544, -0.484503, -0.455077, 0.413466, -0.517062, -0.33916, 0.306129, -0.284022, 0.40671, -0.432743, -0.42646, -0.366313, 0.524448, -0.621613, 0.161486, 0.159309, 0.142879, 0.469277, 0.192094, 0.482368, 0.130455, 0.125909, 0.137984, 0.127573, 0.13439, 0.128777, 0.140125, 0.145912]"
COc1cc2oc3cc(C)oc(=O)c3c2cc1OC,"[-0.136422, -0.183112, 0.172818, -0.321259, 0.211071, -0.176761, 0.30967, -0.38699, 0.403894, -0.439145, -0.278061, 0.609358, -0.646561, -0.261651, -0.000314, -0.22181, 0.13374, -0.257123, -0.125007, 0.103954, 0.103954, 0.103954, 0.171553, 0.19814, 0.152479, 0.152479, 0.152479, 0.142812, 0.103954, 0.103954, 0.103954]"
[O-]C(=O)C1NN=C(C(=O)OCC)C1c1ccccc1,"[-0.793337, 0.69262, -0.799226, -0.029142, -0.224831, -0.244583, 0.009528, 0.579871, -0.601775, -0.305008, 0.128021, -0.363799, -0.075387, 0.07212, -0.153033, -0.089106, -0.113032, -0.086442, -0.14682, 0.10383, 0.298937, 0.075735, 0.072293, 0.118765, 0.118215, 0.121568, 0.094093, 0.111435, 0.105676, 0.107242, 0.105911, 0.10966]"
CC([NH3+])C(O)c1cc2cccc(Br)c2o1,"[-0.403544, 0.187617, -0.486259, 0.137391, -0.580907, 0.171462, -0.28836, 0.034113, -0.135635, -0.099782, -0.146575, 0.010486, -0.101957, 0.149259, -0.203669, 0.130591, 0.130591, 0.130591, 0.084966, 0.403861, 0.403861, 0.403861, 0.079917, 0.439636, 0.171149, 0.127413, 0.118016, 0.131906]"
Cc1c(-c2ccc(C(C)[NH+]3CCCCC3)cc2)c(=O)n(C)c(=O)n1C,"[-0.409989, 0.280637, -0.260696, 0.103579, -0.133839, -0.131206, 0.027242, 0.111425, -0.396837, -0.048807, -0.034859, -0.151997, -0.122545, -0.147315, -0.034841, -0.131829, -0.136162, 0.51279, -0.629294, -0.16582, -0.20362, 0.590322, -0.654624, -0.108084, -0.219627, 0.145307, 0.157116, 0.151444, 0.115773, 0.126016, 0.103593, 0.129396, 0.143965, 0.131466, 0.324434, 0.115303, 0.099267, 0.081962, 0.102588, 0.073612, 0.074921, 0.096099, 0.087189, 0.117271, 0.109526, 0.124095, 0.121365, 0.127021, 0.123876, 0.123942, 0.132706, 0.127482, 0.129262]"
O=C(Cn1sc2ccccc2c1=O)N1CC2CCC[NH2+]C2C1,"[-0.656213, 0.510237, -0.157872, -0.174807, 0.089647, 0.034723, -0.130742, -0.058425, -0.1096, -0.069891, -0.107707, 0.493497, -0.630373, -0.138581, -0.062268, -0.035244, -0.15547, -0.155848, 0.000866, -0.217712, 0.106689, -0.079704, 0.151872, 0.151872, 0.137914, 0.12333, 0.120273, 0.124175, 0.093898, 0.093898, 0.089321, 0.083227, 0.083227, 0.09381, 0.09381, 0.10508, 0.10508, 0.371752, 0.371752, 0.108901, 0.100803, 0.100803]"
NC(=O)CSc1nc(=O)cc(N)n1Cc1ccco1,"[-0.683371, 0.678957, -0.728552, -0.293605, -0.039976, 0.335261, -0.561724, 0.609185, -0.759409, -0.502246, 0.465678, -0.642767, -0.136986, -0.111549, 0.176669, -0.2394, -0.196903, 0.017442, -0.169816, 0.402168, 0.402168, 0.154736, 0.154736, 0.176389, 0.380211, 0.380211, 0.147759, 0.147759, 0.154707, 0.150993, 0.131276]"
COc1ccc(OC)c(C2([NH3+])CCCCC2O)c1,"[-0.129426, -0.256343, 0.2368, -0.199012, -0.20848, 0.196808, -0.197459, -0.134739, -0.077764, 0.212121, -0.487739, -0.223251, -0.114693, -0.131664, -0.199478, 0.170998, -0.612199, -0.242107, 0.104677, 0.104677, 0.104677, 0.129991, 0.134362, 0.10596, 0.10596, 0.10596, 0.392438, 0.392438, 0.392438, 0.107111, 0.107111, 0.076458, 0.076458, 0.080323, 0.080323, 0.089679, 0.089679, 0.060751, 0.410347, 0.145808]"
[O-][N+](=O)c1cc2n(O)c(C(=O)OCC)nc2cc1,"[-0.427769, 0.598578, -0.421814, 0.055798, -0.155076, 0.0647, 0.180906, -0.387062, 0.107074, 0.547043, -0.518515, -0.253063, 0.119991, -0.364424, -0.488933, 0.187223, -0.124213, -0.12856, 0.166299, 0.414259, 0.084121, 0.084121, 0.122216, 0.122216, 0.122216, 0.150597, 0.142073]"
CN(C)S(=O)(=O)CC(O)c1ccc(Cl)cc1,"[-0.211759, -0.245591, -0.218041, 1.199724, -0.645803, -0.667914, -0.397256, 0.261993, -0.629215, 0.014301, -0.101824, -0.166571, 0.154637, -0.152468, -0.157503, -0.117142, 0.099187, 0.112298, 0.13424, 0.125918, 0.10247, 0.122525, 0.183398, 0.183035, 0.046701, 0.442844, 0.12489, 0.14115, 0.135571, 0.126207]"
COc1c(-c2nncc(N)n2)cc(C)cc1C(C)(C)C,"[-0.116874, -0.260061, 0.163044, -0.115638, 0.404015, -0.414565, -0.193404, -0.076881, 0.480615, -0.615577, -0.534064, -0.183231, 0.15766, -0.371665, -0.188242, -0.021913, 0.247868, -0.383166, -0.382438, -0.38483, 0.095526, 0.095526, 0.095526, 0.150991, 0.392037, 0.392037, 0.122563, 0.119551, 0.119551, 0.119551, 0.110754, 0.108415, 0.108415, 0.108415, 0.108415, 0.108415, 0.108415, 0.108415, 0.108415, 0.108415]"
CC(C)(C)OC(=O)N1CCC2(CCCC2O)CC1,"[-0.431156, 0.452389, -0.431156, -0.431156, -0.351511, 0.690904, -0.69236, -0.23636, -0.007895, -0.196458, 0.075594, -0.183077, -0.11231, -0.20783, 0.22343, -0.650308, -0.196458, -0.007895, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.125002, 0.072827, 0.072827, 0.089319, 0.089319, 0.077089, 0.077089, 0.067751, 0.067751, 0.082102, 0.082102, 0.041188, 0.424938, 0.089319, 0.089319, 0.072827, 0.072827]"
c1cncc(C[NH2+]CC(c2cccs2)c2c[nH]c3ccccc23)c1,"[-0.13668, 0.103464, -0.419044, 0.054633, 0.024763, -0.055362, -0.180986, -0.042702, -0.027963, 0.002088, -0.196476, -0.112934, -0.20534, 0.043835, -0.087473, -0.048934, -0.280329, 0.165269, -0.202883, -0.118517, -0.144893, -0.143598, -0.049273, -0.079683, 0.131856, 0.099732, 0.109065, 0.135979, 0.135979, 0.336538, 0.336538, 0.122584, 0.122584, 0.109794, 0.142769, 0.126005, 0.160041, 0.130973, 0.362293, 0.124909, 0.100304, 0.103291, 0.107438, 0.140348]"
NC(=O)c1ccccc1Sc1ccccc1C(N)=O,"[-0.678245, 0.622367, -0.710932, -0.081439, -0.1023, -0.083654, -0.073317, -0.122734, 0.055446, -0.131638, 0.055446, -0.122734, -0.073317, -0.083654, -0.1023, -0.081439, 0.622367, -0.678245, -0.710932, 0.384112, 0.384112, 0.121882, 0.118347, 0.117552, 0.114621, 0.114621, 0.117552, 0.118347, 0.121882, 0.384112, 0.384112]"
P([O-])([O-])(=O)CCc1c(C[C@H]([NH3+])C([O-])=O)cc(C)cc1C,"[1.346593, -0.938017, -0.94963, -0.957831, -0.363484, -0.130559, 0.001269, 0.047202, -0.21699, 0.064291, -0.423943, 0.586954, -0.659122, -0.703056, -0.244873, 0.125366, -0.345793, -0.249057, 0.111622, -0.356875, 0.057274, 0.024721, 0.084371, 0.07301, 0.108692, 0.100919, 0.069866, 0.32235, 0.324586, 0.317438, 0.108189, 0.08416, 0.082453, 0.101244, 0.071511, 0.14164, 0.108434, 0.075077]"
CCC(C)C1[NH2+]Cc2c(Br)cc(N)cc21,"[-0.323217, -0.105189, 0.019116, -0.37781, 0.093049, -0.207636, -0.020283, -0.079962, 0.090506, -0.126709, -0.292718, 0.330655, -0.689498, -0.269105, 0.036455, 0.102284, 0.102284, 0.102284, 0.069501, 0.069501, 0.067656, 0.116984, 0.116984, 0.116984, 0.103955, 0.360938, 0.360938, 0.112725, 0.112725, 0.146901, 0.362162, 0.362162, 0.135379]"
N#CCn1nnc(C[NH3+])c1COc1ccccc1Cl,"[-0.469203, 0.343506, -0.118675, 0.124496, -0.181887, -0.286014, 0.079527, 0.009452, -0.432376, 0.028008, 0.012734, -0.295559, 0.18592, -0.188499, -0.081214, -0.089713, -0.151044, 0.046491, -0.10078, 0.189313, 0.189313, 0.132875, 0.132875, 0.401834, 0.401834, 0.401834, 0.097095, 0.097095, 0.14851, 0.113365, 0.118936, 0.139952]"
Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1,"[-0.414593, 0.388754, -0.263985, 0.252314, -0.40145, -0.284921, 1.109489, -0.642612, -0.642612, -0.116425, -0.082187, -0.084939, -0.057781, -0.084939, -0.082187, 0.324214, -0.096931, -0.4688, 0.142694, 0.142694, 0.142694, 0.160155, 0.140962, 0.140962, 0.140962, 0.130925, 0.127207, 0.122206, 0.127207, 0.130925]"
Cc1cccc(-c2c(C(F)(F)F)nn(C)c2N)c1,"[-0.374135, 0.164186, -0.17385, -0.088565, -0.165142, 0.103284, -0.174461, -0.0787, 0.773146, -0.254202, -0.254202, -0.254202, -0.438116, 0.153312, -0.243006, 0.279311, -0.681987, -0.207648, 0.118635, 0.118635, 0.118635, 0.111456, 0.10555, 0.110342, 0.13199, 0.13199, 0.13199, 0.361734, 0.361734, 0.112285]"
CC(O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1,"[-0.406299, 0.233225, -0.631642, 0.337356, -0.473012, -0.072723, 0.145785, 0.040194, -0.116515, -0.078662, -0.143823, 0.765388, -0.263202, -0.258118, -0.255083, -0.085393, -0.118897, -0.205706, 0.127578, 0.126256, 0.129783, 0.076463, 0.444233, 0.159487, 0.128403, 0.128604, 0.130302, 0.136017]"
N#CCn1c(N2CC[NH2+]CC2)nc2cccc(C(=O)[O-])c12,"[-0.496631, 0.352189, -0.081898, -0.104396, 0.401309, -0.244191, -0.060912, -0.025937, -0.193239, -0.025937, -0.060912, -0.581608, 0.168932, -0.16985, -0.10075, -0.130849, -0.120315, 0.701339, -0.798298, -0.806217, 0.058735, 0.162276, 0.162276, 0.105978, 0.105978, 0.117312, 0.117312, 0.373831, 0.373831, 0.117312, 0.117312, 0.105978, 0.105978, 0.127018, 0.10998, 0.117063]"
O=C(/C=C/c1ccccc1)Cn1nnc(-c2ccccc2)c1,"[-0.56175, 0.510967, -0.261338, -0.026595, 0.076121, -0.130354, -0.097141, -0.086293, -0.097141, -0.130354, -0.221108, 0.207277, -0.22188, -0.333819, 0.107149, 0.046206, -0.134277, -0.095417, -0.103992, -0.095417, -0.134277, -0.151658, 0.133786, 0.135059, 0.118416, 0.113312, 0.109908, 0.113312, 0.118416, 0.16921, 0.16921, 0.111836, 0.110928, 0.109908, 0.110928, 0.111836, 0.199022]"
P([O-])([O-])(=O)CC[C@@H](OCn1c2nc(N)[nH]c(=O)c2nc1)CO,"[1.359013, -1.047819, -1.047819, -1.032786, -0.403475, -0.138115, 0.158871, -0.334561, 0.148442, -0.098824, 0.279387, -0.579497, 0.624667, -0.663706, -0.460563, 0.53381, -0.606027, -0.11661, -0.417666, 0.121587, 0.058998, -0.57517, 0.088418, 0.088418, 0.074245, 0.074245, 0.049257, 0.087491, 0.087491, 0.370398, 0.370398, 0.359709, 0.127952, 0.066086, 0.066086, 0.327672]"
Nc1nc(N2CCCCC2)nn1C(=O)CC1C=CCC1,"[-0.652883, 0.558284, -0.681564, 0.442647, -0.199935, -0.013596, -0.143687, -0.117509, -0.148213, -0.00158, -0.530412, -0.074762, 0.571493, -0.556981, -0.303204, 0.066807, -0.180312, -0.117111, -0.111546, -0.148223, 0.403505, 0.369381, 0.079092, 0.071238, 0.07566, 0.084214, 0.069321, 0.068194, 0.089762, 0.078815, 0.065757, 0.061993, 0.136602, 0.120853, 0.05216, 0.106389, 0.105755, 0.074108, 0.074421, 0.075974, 0.079095]"
Cn1ccc(-c2nccn3c(Br)ccc23)c1,"[-0.229121, 0.101005, -0.108787, -0.250932, -0.070436, 0.211851, -0.466994, 0.014561, -0.077265, 0.032705, 0.089877, -0.075502, -0.203272, -0.209866, 0.060509, -0.123783, 0.122944, 0.122944, 0.122944, 0.131416, 0.134927, 0.110417, 0.130902, 0.157801, 0.14245, 0.128707]"
NC(=O)c1cc(-c2cccc(Br)c2)no1,"[-0.663342, 0.589963, -0.69586, 0.088202, -0.257136, 0.185378, 0.055144, -0.117381, -0.063828, -0.135445, 0.117985, -0.138413, -0.172388, -0.279191, -0.040348, 0.398487, 0.398487, 0.207322, 0.11244, 0.122854, 0.135727, 0.151343]"
Fc1cc([C@@H](NC(=O)OC)[C@H]([N+](=O)[O-])C)ccc1,"[-0.170109, 0.308635, -0.279943, 0.08157, 0.089405, -0.502256, 0.74885, -0.716387, -0.258864, -0.122141, 0.01205, 0.605796, -0.42168, -0.40585, -0.370593, -0.168583, -0.050965, -0.242389, 0.156281, 0.085192, 0.362715, 0.110827, 0.110827, 0.110827, 0.132161, 0.134371, 0.134371, 0.134371, 0.130479, 0.112588, 0.14844]"
CC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O,"[-0.502374, 0.662598, -0.654738, -0.346222, -0.045639, 0.333592, -0.052414, -0.225716, 0.197478, -0.246506, -0.087298, -0.142937, -0.149633, 0.053246, -0.35494, -0.465073, 0.236698, -0.166656, -0.05216, -0.097869, -0.074412, -0.137689, 0.487803, -0.595681, 0.172701, 0.172701, 0.172701, 0.368359, 0.122994, 0.122994, 0.134976, 0.107839, 0.104483, 0.10814, 0.115457, 0.115457, 0.115457, 0.134841, 0.12096, 0.118266, 0.118217]"
ClC(NC(=O)c1ccc(F)cc1)(C(=O)OCC)C(F)(F)F,"[-0.145805, 0.045786, -0.435951, 0.570503, -0.583205, -0.08435, -0.060685, -0.223538, 0.318596, -0.161556, -0.228102, -0.06555, 0.554545, -0.54377, -0.258812, 0.12837, -0.360903, 0.709031, -0.214708, -0.224251, -0.2129, 0.361883, 0.127684, 0.156181, 0.160314, 0.142676, 0.081323, 0.081751, 0.12117, 0.123081, 0.121191]"
Cc1oc(C)c(S(=O)(=O)N(C)C)c1C(=O)Nc1ccccc1F,"[-0.421011, 0.312492, -0.177335, 0.338461, -0.432355, -0.301215, 1.171542, -0.610691, -0.610691, -0.211518, -0.219417, -0.219417, -0.199481, 0.582953, -0.625476, -0.405531, 0.118191, -0.157827, -0.111835, -0.07687, -0.225745, 0.204923, -0.144268, 0.150334, 0.150334, 0.150334, 0.154603, 0.154603, 0.154603, 0.117702, 0.117702, 0.117702, 0.117702, 0.117702, 0.117702, 0.297619, 0.127826, 0.11468, 0.114401, 0.146572]"
O=C(NC[C@@H](c1c2c(n(C)c1)ccc(OC)c2)C)C,"[-0.769422, 0.665685, -0.422849, -0.006091, 0.049211, -0.0917, -0.018566, 0.07586, 0.015387, -0.218433, -0.119544, -0.159605, -0.248745, 0.241233, -0.271748, -0.122172, -0.278559, -0.359768, -0.482437, 0.351222, 0.06774, 0.06774, 0.074912, 0.11593, 0.11593, 0.11593, 0.137387, 0.120359, 0.124276, 0.102042, 0.102042, 0.102042, 0.128199, 0.10744, 0.10744, 0.10744, 0.158064, 0.158064, 0.158064]"
P([O-])([O-])(=O)CO[C@@H](Cn1c([NH+]=C(N)N)nc(N)c2ncnc1-2)C,"[1.290865, -1.040479, -1.040479, -0.980097, -0.219564, -0.263583, 0.22379, -0.097446, -0.085321, 0.487217, -0.479775, 0.717906, -0.6419, -0.6419, -0.5398, 0.456337, -0.597633, -0.065795, -0.487165, 0.201332, -0.523388, 0.25787, -0.409743, 0.067924, 0.067924, 0.03898, 0.110675, 0.110675, 0.349352, 0.385066, 0.385066, 0.385066, 0.385066, 0.366748, 0.366748, 0.100081, 0.119795, 0.119795, 0.119795]"
CC1=NC2=NC(=O)N(C3CC(O)C(CO)O3)CC2=C1,"[-0.42451, 0.457301, -0.607981, 0.439945, -0.514752, 0.658766, -0.677236, -0.251519, 0.317964, -0.293707, 0.219345, -0.615732, 0.100269, 0.057674, -0.629723, -0.388985, -0.040607, 0.035634, -0.241837, 0.146364, 0.170612, 0.17381, 0.068137, 0.139948, 0.125214, 0.052796, 0.43862, 0.073092, 0.082717, 0.067131, 0.440618, 0.116982, 0.123232, 0.180416]"
O=C([O-])c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)cc2c1=O,"[-0.823213, 0.735424, -0.823927, -0.26585, 0.049485, -0.014016, 0.078466, -0.246009, -0.246009, 0.083302, 0.096943, -0.301159, 0.586731, -0.225106, -0.225106, 0.092324, -0.100259, 0.196424, -0.126621, -0.213971, -0.082789, 0.418706, -0.649589, 0.151225, 0.086886, 0.129512, 0.129512, 0.129512, 0.129512, 0.091136, 0.158522]"
Cc1nnc(C(=O)NC(c2cccs2)c2ccccc2C)o1,"[-0.459903, 0.496972, -0.378723, -0.259156, 0.234697, 0.501667, -0.608841, -0.397725, 0.122014, -0.034771, -0.173705, -0.114284, -0.201033, 0.059387, -0.012655, -0.139738, -0.101734, -0.0962, -0.159778, 0.117849, -0.377165, -0.20167, 0.175904, 0.175904, 0.175904, 0.338013, 0.088339, 0.132363, 0.126634, 0.162366, 0.114132, 0.107059, 0.105384, 0.109961, 0.124177, 0.124177, 0.124177]"
O=C([O-])c1nccn1-c1ccc(Br)cc1,"[-0.774573, 0.662777, -0.770959, 0.155265, -0.544421, -0.026394, -0.115938, -0.026197, 0.163741, -0.147994, -0.122816, 0.107154, -0.142882, -0.122816, -0.147994, 0.130647, 0.156841, 0.142913, 0.140368, 0.140368, 0.142913]"
Cc1c(SCC[NH3+])c2ccccc2n1Cc1ccccc1,"[-0.390802, 0.192272, -0.161876, -0.140402, -0.181571, 0.073379, -0.443239, -0.017204, -0.136329, -0.133261, -0.112341, -0.185711, 0.110911, -0.087934, -0.058979, 0.072591, -0.149423, -0.093905, -0.108783, -0.093905, -0.149423, 0.134495, 0.134495, 0.134495, 0.115127, 0.115127, 0.096842, 0.096842, 0.396919, 0.396919, 0.396919, 0.099744, 0.104726, 0.105546, 0.11372, 0.103765, 0.103765, 0.111364, 0.10827, 0.107221, 0.10827, 0.111364]"
Cc1nc2c(c(=O)[nH]1)CC[NH+](Cc1c(C)oc3ccccc13)C2,"[-0.459341, 0.52024, -0.552233, 0.254823, -0.16686, 0.560089, -0.678364, -0.4052, -0.151183, -0.04201, 0.004145, -0.061373, -0.155447, 0.269826, -0.4218, -0.220396, 0.199049, -0.204439, -0.091608, -0.120647, -0.132174, -0.039808, -0.124435, 0.160238, 0.160238, 0.160238, 0.399757, 0.115751, 0.115751, 0.124827, 0.124827, 0.303579, 0.146008, 0.146008, 0.152227, 0.152227, 0.152227, 0.145679, 0.108157, 0.107031, 0.122957, 0.160711, 0.160711]"
O=C(ON1C(=O)CCCC1=O)/C=C/c1c(=O)[nH]c(=O)[nH]c1C,"[-0.560198, 0.606126, -0.192957, -0.081933, 0.560524, -0.568534, -0.28422, -0.0915, -0.28422, 0.560524, -0.568534, -0.301362, 0.048239, -0.244055, 0.587147, -0.643864, -0.478008, 0.73462, -0.689224, -0.426527, 0.379809, -0.42796, 0.150146, 0.150146, 0.095959, 0.095959, 0.150146, 0.150146, 0.164853, 0.111849, 0.405807, 0.40848, 0.160872, 0.160872, 0.160872]"
COc1ccc(C23OC4C(=O)C5CC4C2C5C(=O)N3C)cc1,"[-0.130739, -0.248684, 0.268948, -0.231579, -0.084422, -0.036175, 0.316001, -0.388697, 0.067995, 0.443672, -0.498964, -0.086295, -0.185786, -0.051069, -0.130949, -0.168655, 0.55306, -0.603609, -0.238507, -0.202239, -0.084422, -0.231579, 0.107415, 0.107415, 0.107415, 0.132025, 0.116929, 0.100508, 0.117887, 0.11108, 0.11108, 0.103332, 0.141539, 0.116499, 0.110204, 0.110204, 0.110204, 0.116929, 0.132025]"
CCC(C(=O)NCc1ccccc1)n1sc2ccccc2c1=O,"[-0.32901, -0.115277, 0.008112, 0.543678, -0.644486, -0.386459, -0.023531, 0.07642, -0.147794, -0.096029, -0.105165, -0.096029, -0.147794, -0.191316, 0.10288, 0.021308, -0.133799, -0.057369, -0.107944, -0.077614, -0.099412, 0.49226, -0.65094, 0.105646, 0.105646, 0.105646, 0.095241, 0.095241, 0.104075, 0.344168, 0.084542, 0.084542, 0.115024, 0.107958, 0.108606, 0.107958, 0.115024, 0.134266, 0.116465, 0.115107, 0.120156]"
COCN1C(=O)C(C(C)C)Oc2ccc(N)nc21,"[-0.120141, -0.311758, 0.151009, -0.200497, 0.495501, -0.576309, 0.047893, 0.085897, -0.366774, -0.356442, -0.249503, 0.074794, -0.121988, -0.276264, 0.446287, -0.715138, -0.497249, 0.232076, 0.095477, 0.095477, 0.095477, 0.085118, 0.085118, 0.091836, 0.058375, 0.106341, 0.106341, 0.106341, 0.106341, 0.106341, 0.106341, 0.148438, 0.141936, 0.361655, 0.361655]"
Cc1onc(NS(=O)(=O)c2ccccc2Br)c1C,"[-0.408672, 0.261565, -0.09487, -0.459258, 0.343716, -0.541109, 1.233973, -0.610835, -0.610835, -0.175028, -0.053408, -0.089581, -0.025571, -0.133125, 0.121974, -0.072179, -0.116504, -0.319963, 0.14977, 0.14977, 0.14977, 0.35045, 0.147914, 0.136294, 0.135185, 0.150431, 0.126709, 0.126709, 0.126709]"
CSc1ccccc1C(=O)NCC(O)(c1cccs1)C1CC1,"[-0.342251, -0.103565, 0.041892, -0.126041, -0.084153, -0.08679, -0.108594, -0.07003, 0.559229, -0.663197, -0.3927, -0.05323, 0.305622, -0.639264, -0.062248, -0.152916, -0.11609, -0.199632, 0.061977, -0.101364, -0.222738, -0.224442, 0.138038, 0.138038, 0.138038, 0.114101, 0.117078, 0.116288, 0.122091, 0.307095, 0.09057, 0.09057, 0.441446, 0.129596, 0.125895, 0.161214, 0.100584, 0.11247, 0.11247, 0.11247, 0.11247]"
CCC1(C)CC(C(CC(=O)[O-])c2ccc(C)cc2)CCO1,"[-0.315432, -0.165206, 0.338681, -0.429769, -0.261603, 0.019782, -0.012264, -0.314675, 0.747977, -0.862238, -0.833652, 0.061554, -0.149494, -0.166818, 0.150446, -0.374244, -0.166818, -0.149494, -0.209375, 0.077694, -0.375989, 0.09705, 0.09705, 0.09705, 0.078869, 0.078869, 0.121013, 0.121013, 0.121013, 0.088753, 0.088753, 0.053022, 0.057131, 0.108008, 0.108008, 0.107638, 0.111223, 0.116829, 0.116829, 0.116829, 0.111223, 0.107638, 0.087749, 0.087749, 0.055811, 0.055811]"
Clc1ccc(N2CCN(C(N(C)C)=C(C#N)C#N)CC2)cc1,"[-0.173097, 0.119726, -0.146253, -0.187395, 0.175034, -0.181621, -0.047664, -0.057484, -0.101223, 0.292799, 0.004813, -0.239715, -0.241354, -0.294828, 0.364164, -0.63431, 0.359616, -0.630133, -0.054485, -0.041894, -0.197199, -0.145365, 0.129259, 0.126013, 0.116037, 0.076841, 0.093891, 0.119394, 0.118747, 0.132779, 0.124684, 0.13503, 0.124993, 0.135324, 0.087334, 0.110078, 0.076838, 0.100313, 0.120575, 0.12974]"
Cn1cccc1C([NH3+])COc1ccc(Br)cc1,"[-0.230443, 0.056125, -0.11429, -0.239719, -0.26106, 0.025987, 0.127706, -0.460695, 0.00057, -0.249073, 0.258173, -0.194161, -0.12383, 0.083951, -0.161148, -0.115381, -0.219958, 0.134966, 0.111819, 0.119832, 0.127372, 0.133405, 0.149, 0.111758, 0.403278, 0.393037, 0.401562, 0.089387, 0.099661, 0.140539, 0.130642, 0.132677, 0.138309]"
S(=O)(=O)(c1ccc(OC)cc1)CC([NH3+])C(=O)NO,"[1.139926, -0.668684, -0.660989, -0.166319, -0.053151, -0.203619, 0.298853, -0.219544, -0.133542, -0.22905, -0.038921, -0.373439, 0.105332, -0.460937, 0.4988, -0.585718, -0.234102, -0.43026, 0.128047, 0.14911, 0.109501, 0.109468, 0.117365, 0.150548, 0.132681, 0.170947, 0.202699, 0.134973, 0.413259, 0.395333, 0.406339, 0.356163, 0.438931]"
Nc1nccc(OC2CC2)c1I,"[-0.687647, 0.450792, -0.54751, 0.150047, -0.32692, 0.310891, -0.257906, 0.167478, -0.262793, -0.262793, -0.246353, -0.049295, 0.360876, 0.360876, 0.095622, 0.144417, 0.084611, 0.128902, 0.128902, 0.128902, 0.128902]"
NS(=O)(=O)NC(c1ccccc1)c1cc2ccccc2o1,"[-0.83263, 1.407643, -0.669556, -0.669556, -0.607284, 0.078769, 0.05462, -0.142255, -0.0904, -0.106787, -0.0904, -0.142255, 0.168058, -0.297946, 0.015147, -0.136695, -0.127062, -0.096671, -0.205965, 0.196769, -0.198008, 0.416065, 0.416065, 0.35355, 0.101737, 0.118019, 0.10741, 0.108851, 0.10741, 0.118019, 0.171676, 0.119307, 0.10547, 0.108913, 0.139974]"
O=c1oc2ccccc2cc1-c1nnc(-c2cnccn2)o1,"[-0.617501, 0.618346, -0.242048, 0.265168, -0.21206, -0.029814, -0.117098, -0.094108, -0.031334, 0.001042, -0.190898, 0.390869, -0.323308, -0.3192, 0.330415, 0.108732, 0.048511, -0.317534, 0.080086, 0.073835, -0.325207, -0.202816, 0.157539, 0.125969, 0.123441, 0.139104, 0.167044, 0.13986, 0.123544, 0.129419]"
c1ccc2c(c1)CCC(c1nn3c(C4CC4)nnc3s1)C2,"[-0.112334, -0.11261, -0.157979, 0.062995, 0.0515, -0.156433, -0.155727, -0.154671, -0.020782, 0.174292, -0.265972, 0.062865, 0.275168, -0.088969, -0.203059, -0.203059, -0.375812, -0.386491, 0.191186, 0.06201, -0.19199, 0.106676, 0.106676, 0.111992, 0.106802, 0.091897, 0.091897, 0.089825, 0.089825, 0.108498, 0.11894, 0.121906, 0.121906, 0.121906, 0.121906, 0.097611, 0.097611]"
CC(Cn1nnc2ccccc12)C(=O)C(C)Cn1nnc2ccccc12,"[-0.345871, -0.075498, -0.086822, 0.114594, -0.151203, -0.354511, 0.124955, -0.139755, -0.103315, -0.077119, -0.166353, 0.069004, 0.474316, -0.505724, -0.075498, -0.345871, -0.086822, 0.114594, -0.151203, -0.354511, 0.124955, -0.139755, -0.103315, -0.077119, -0.166353, 0.069004, 0.122779, 0.122779, 0.122779, 0.10268, 0.114953, 0.114953, 0.135203, 0.116455, 0.118837, 0.13618, 0.10268, 0.122779, 0.122779, 0.122779, 0.114953, 0.114953, 0.135203, 0.116455, 0.118837, 0.13618]"
O(c1c(N2CC[NH+](C)CC2)nc(N)nc1-c1ccc(C#N)cc1)C,"[-0.223976, -0.005803, 0.287033, -0.161656, -0.073333, -0.065614, 0.037287, -0.242717, -0.065284, -0.057895, -0.538145, 0.613663, -0.717457, -0.602214, 0.183521, 0.062372, -0.120087, -0.100575, 0.034234, 0.323182, -0.517228, -0.099941, -0.119482, -0.130898, 0.100868, 0.108727, 0.121064, 0.13202, 0.340562, 0.148099, 0.138424, 0.142696, 0.113472, 0.129556, 0.104299, 0.103654, 0.376169, 0.382339, 0.138789, 0.142978, 0.142668, 0.133068, 0.093585, 0.110399, 0.097578]"
O=C1N[C@H](CO)Cc2c3c(oc2)cccc3N(C)[C@H]1C(C)C,"[-0.687224, 0.551722, -0.434105, 0.129014, 0.075403, -0.609078, -0.211734, -0.009615, -0.148656, 0.222276, -0.198973, -0.02353, -0.242668, -0.073109, -0.229153, 0.160643, -0.139131, -0.220823, -0.054634, 0.094204, -0.36315, -0.36315, 0.344457, 0.048657, 0.07159, 0.07159, 0.409841, 0.105677, 0.105677, 0.141668, 0.137064, 0.110117, 0.114713, 0.107934, 0.107934, 0.107934, 0.097946, 0.050779, 0.106982, 0.106982, 0.106982, 0.106982, 0.106982, 0.106982]"
O1[C@H](C)[C@@H]2[C@@H](O)[N@@+]3(C)[C@@H]4c5n(C)c6c(cccc6)c5C[C@H]3[C@@H]([C@H]2C4)C1,"[-0.350075, 0.230714, -0.405536, -0.164987, 0.290207, -0.564487, 0.076931, -0.27794, 0.057952, 0.021824, -0.005055, -0.223435, 0.099239, -0.033908, -0.136865, -0.140497, -0.113029, -0.195621, -0.092134, -0.186378, 0.072052, -0.097442, -0.015501, -0.204861, 0.026649, 0.043228, 0.127335, 0.12849, 0.123452, 0.108991, 0.090051, 0.452, 0.157948, 0.143309, 0.159533, 0.112326, 0.12297, 0.137704, 0.110548, 0.113389, 0.103579, 0.105774, 0.12165, 0.118655, 0.098833, 0.096868, 0.094867, 0.08968, 0.10374, 0.108804, 0.088137, 0.070318]"
Cc1oc(C)c(-c2csc(NC(C)C)n2)c1C,"[-0.391947, 0.193748, -0.247194, 0.244058, -0.392967, -0.185321, 0.241102, -0.330495, 0.014048, 0.338068, -0.404619, 0.276796, -0.401884, -0.401884, -0.569886, -0.035159, -0.326305, 0.130899, 0.130899, 0.130899, 0.126825, 0.126825, 0.126825, 0.16549, 0.349982, 0.055169, 0.114971, 0.114971, 0.114971, 0.114971, 0.114971, 0.114971, 0.115401, 0.115401, 0.115401]"
CC(C)n1cc(C(=O)[O-])c(=O)c2cccc(Br)c12,"[-0.402382, 0.234156, -0.386609, -0.145328, 0.072499, -0.260261, 0.737451, -0.825532, -0.824857, 0.453611, -0.619461, -0.099437, -0.085192, -0.084863, -0.114492, 0.030434, -0.087249, 0.126744, 0.123186, 0.106794, 0.121611, 0.05497, 0.120534, 0.108376, 0.13359, 0.131893, 0.116467, 0.127164, 0.136185]"
O[C@H]1[C@](CO)(C)[C@H]2[C@@](C)(C3=C[C@H](O)[C@H](CO)C[C@@H]3CC2)CC1,"[-0.617361, 0.208542, 0.04378, 0.07958, -0.621945, -0.373698, -0.059042, 0.125823, -0.375078, 0.043992, -0.260627, 0.253355, -0.655933, -0.086257, 0.101051, -0.62512, -0.183129, -0.000527, -0.148245, -0.157321, -0.179877, -0.200844, 0.40792, 0.044828, 0.045343, 0.066172, 0.402462, 0.112763, 0.109261, 0.103861, 0.053053, 0.110342, 0.109755, 0.112217, 0.101692, 0.023532, 0.411817, 0.071597, 0.05465, 0.051099, 0.434331, 0.081514, 0.071502, 0.065666, 0.073986, 0.07766, 0.075591, 0.078092, 0.086871, 0.074736, 0.088446, 0.08812]"
CN(C)c1nc(N(C)C)n(S(=O)(=O)c2cccs2)n1,"[-0.215238, -0.139647, -0.215238, 0.422164, -0.584405, 0.422703, -0.172164, -0.215145, -0.215145, -0.148572, 1.174318, -0.572688, -0.572688, -0.245471, -0.05043, -0.112301, -0.122025, 0.191848, -0.437294, 0.107395, 0.107395, 0.107395, 0.107395, 0.107395, 0.107395, 0.107536, 0.107536, 0.107536, 0.107536, 0.107536, 0.107536, 0.166325, 0.155369, 0.196146]"
COc1ccc(-c2cc(C#N)c(C(F)(F)F)o2)cc1OC,"[-0.13876, -0.179912, 0.153083, -0.215117, -0.122903, -0.000256, 0.220627, -0.257992, 0.002345, 0.331745, -0.467195, -0.029492, 0.747022, -0.246232, -0.246281, -0.227645, -0.119876, -0.235452, 0.16298, -0.227156, -0.123547, 0.115608, 0.105242, 0.105068, 0.138329, 0.118661, 0.20016, 0.143438, 0.09491, 0.09932, 0.099279]"
CC(C)(C)c1ncc(NS(C)(=O)=O)cc1OC1CC1,"[-0.383345, 0.230102, -0.383345, -0.383345, 0.090404, -0.379284, -0.089512, 0.253423, -0.551217, 1.332437, -0.571852, -0.659702, -0.659702, -0.299229, 0.201382, -0.214643, 0.153376, -0.264703, -0.264703, 0.105191, 0.105191, 0.105191, 0.105191, 0.105191, 0.105191, 0.105191, 0.105191, 0.105191, 0.091631, 0.394996, 0.220296, 0.220296, 0.220296, 0.160025, 0.081066, 0.127033, 0.127033, 0.127033, 0.127033]"
Cc1ccc(C2(c3ccc(C)o3)C(=O)Nc3ccccc32)o1,"[-0.410199, 0.28896, -0.285297, -0.238244, 0.16946, -0.114234, 0.16946, -0.238244, -0.285297, 0.28896, -0.410199, -0.212365, 0.566401, -0.622231, -0.400945, 0.195882, -0.202185, -0.083063, -0.130264, -0.110759, -0.034797, -0.212365, 0.137226, 0.137226, 0.137226, 0.15913, 0.153261, 0.153261, 0.15913, 0.137226, 0.137226, 0.137226, 0.389406, 0.136131, 0.110041, 0.109111, 0.118737]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1-c1ccccc1,"[-0.411374, 0.361451, -0.456316, 0.29489, -0.236652, 0.370508, -0.545946, 0.30571, -0.400641, -0.402557, 0.094496, 0.20333, -0.016239, -0.140652, 0.070193, -0.142473, -0.088953, -0.092725, -0.091336, -0.1406, 0.148716, 0.140071, 0.148657, 0.149585, 0.151373, 0.151775, 0.121606, 0.112484, 0.107756, 0.112477, 0.121387]"
Cc1ccccc1NC(=O)c1c(O)n(CC(C)C)c2ccccc2c1=O,"[-0.367113, 0.070982, -0.161536, -0.119832, -0.103639, -0.193397, 0.176108, -0.40887, 0.598318, -0.65098, -0.40058, 0.462163, -0.479402, -0.117336, -0.09383, 0.106607, -0.377602, -0.365197, 0.172683, -0.191779, -0.053791, -0.111807, -0.077908, -0.119466, 0.426861, -0.611456, 0.122781, 0.122781, 0.122781, 0.111665, 0.105824, 0.109152, 0.119442, 0.291459, 0.442211, 0.117099, 0.117099, 0.05473, 0.11189, 0.11189, 0.11189, 0.11189, 0.11189, 0.11189, 0.13626, 0.120219, 0.117862, 0.109093]"
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]"
Cc1cnc2c(c1)nc(C(Cl)(Cl)Cl)n2C(C)C[NH3+],"[-0.373032, 0.111294, 0.054178, -0.410664, 0.229888, 0.132398, -0.162929, -0.472174, 0.210434, 0.250438, -0.085729, -0.085729, -0.085729, -0.117394, 0.149978, -0.40512, -0.021449, -0.426265, 0.124866, 0.124866, 0.124866, 0.102139, 0.145671, 0.086068, 0.129718, 0.129718, 0.129718, 0.107443, 0.107443, 0.398364, 0.398364, 0.398364]"
COC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2C1C,"[-0.128088, -0.227813, 0.609808, -0.626542, -0.310149, 0.344201, -0.424302, -0.389611, 0.486052, -0.337199, 0.152939, -0.171554, -0.098705, -0.089903, -0.169511, 0.096907, -0.149235, 0.197177, -0.399325, 0.111587, 0.111587, 0.111587, 0.15077, 0.15077, 0.15077, 0.41662, 0.416402, 0.150841, 0.119876, 0.116686, 0.149964, 0.08312, 0.131423, 0.131423, 0.131423]"
[O-]C(=O)[C@@H](N1C(=O)[C@H]2[N@H+](C1(C)C)Cc1c(cccc1)C2)[C@@H](O)C,"[-0.808038, 0.692554, -0.754372, -0.070751, -0.248974, 0.498763, -0.56186, 0.006645, -0.119654, 0.41686, -0.471977, -0.460399, -0.076694, 0.02519, 0.059665, -0.145702, -0.100556, -0.100742, -0.14392, -0.207288, 0.266773, -0.632042, -0.412753, 0.095229, 0.162576, 0.344879, 0.157598, 0.16025, 0.153157, 0.161621, 0.158857, 0.16407, 0.1488, 0.138942, 0.118447, 0.110558, 0.111207, 0.121685, 0.125785, 0.120341, 0.048039, 0.373565, 0.125336, 0.127927, 0.120401]"
CCN(CC)c1sc(C(C)=O)cc1Br,"[-0.357664, 0.020703, -0.071949, 0.020703, -0.357664, 0.117546, 0.013062, -0.170858, 0.528167, -0.454662, -0.652378, -0.123573, -0.056098, -0.082957, 0.114741, 0.114741, 0.114741, 0.085247, 0.085247, 0.085247, 0.085247, 0.114741, 0.114741, 0.114741, 0.148904, 0.148904, 0.148904, 0.151473]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cc1cnccc1,"[1.257977, -1.00939, -1.00939, -1.021942, -0.11289, 1.257977, -1.00939, -1.00939, -1.021942, -0.545939, -0.184878, 0.093891, 0.019901, -0.406555, 0.047849, -0.169585, -0.079223, 0.358858, 0.074581, 0.074581, 0.081793, 0.079839, 0.113047, 0.120221]"
O=C1CC(O)=[NH+]C(c2cc(Cl)cc(Cl)c2)=N1,"[-0.558041, 0.683115, -0.503543, 0.686383, -0.436251, -0.386398, 0.465818, 0.016783, -0.175146, 0.180569, -0.107454, -0.188892, 0.180569, -0.107454, -0.175146, -0.547939, 0.27467, 0.27467, 0.518374, 0.401571, 0.163089, 0.177565, 0.163089]"
C[NH+]1CCN(C(=O)c2cc3c(s2)-c2ccccc2SC3)CC1,"[-0.26388, 0.085277, -0.078217, -0.054721, -0.128874, 0.516062, -0.674271, -0.115796, -0.179726, 0.067333, -0.072555, 0.076139, 0.031355, -0.128402, -0.105602, -0.087551, -0.140674, 0.030126, -0.115963, -0.160725, -0.054721, -0.078217, 0.144537, 0.144537, 0.144537, 0.337575, 0.136279, 0.136279, 0.107676, 0.107676, 0.160463, 0.115504, 0.112422, 0.115007, 0.123156, 0.130024, 0.130024, 0.107676, 0.107676, 0.136279, 0.136279]"
CCC(C)C(=O)Nc1nnc(CC(C)(C)C)s1,"[-0.324739, -0.086783, -0.073608, -0.34936, 0.599073, -0.617539, -0.418857, 0.31623, -0.362066, -0.294326, 0.215471, -0.257085, 0.278814, -0.389272, -0.389272, -0.389272, 0.017915, 0.103995, 0.103995, 0.103995, 0.072234, 0.072234, 0.09287, 0.117688, 0.117688, 0.117688, 0.390502, 0.120521, 0.120521, 0.110083, 0.110083, 0.110083, 0.110083, 0.110083, 0.110083, 0.110083, 0.110083, 0.110083]"
O=c1n([C@@H]2O[C@H](CO)[C@H](n3nncc3)C2)cc(C)c(=O)[nH]1,"[-0.668571, 0.666062, -0.21891, 0.316124, -0.324801, 0.110446, 0.052075, -0.606968, 0.050422, 0.116889, -0.116661, -0.319784, -0.063008, -0.110774, -0.279802, 0.031468, -0.086637, -0.343088, 0.568836, -0.663208, -0.473558, 0.070722, 0.07437, 0.068302, 0.068302, 0.425517, 0.136358, 0.152671, 0.18749, 0.134924, 0.134924, 0.139665, 0.12391, 0.12391, 0.12391, 0.398477]"
CC(C)(C)C([NH3+])c1nnc(CC2=CCCCC2)o1,"[-0.405148, 0.229865, -0.405148, -0.405148, 0.043028, -0.447768, 0.332072, -0.333624, -0.363842, 0.423915, -0.280547, 0.085991, -0.177823, -0.109149, -0.124546, -0.117805, -0.169044, -0.218215, 0.122767, 0.122767, 0.122767, 0.122767, 0.122767, 0.122767, 0.122767, 0.122767, 0.122767, 0.149401, 0.4014, 0.4014, 0.4014, 0.144617, 0.144617, 0.100923, 0.075969, 0.075969, 0.070016, 0.070016, 0.069154, 0.069154, 0.082, 0.082]"
Fc1c2c(ccc1)-n1c(c(-c3noc(C4CC4)n3)nc1)CN2C(=O)C,"[-0.137671, 0.23448, -0.028394, 0.12761, -0.189787, -0.037364, -0.22851, -0.021575, 0.080923, 0.035169, 0.322816, -0.319636, -0.084474, 0.434576, -0.117394, -0.205327, -0.200677, -0.555191, -0.483565, 0.138722, -0.073767, -0.169265, 0.621177, -0.635414, -0.492472, 0.150429, 0.125119, 0.160971, 0.139758, 0.126621, 0.1313, 0.131022, 0.12754, 0.162021, 0.123939, 0.112488, 0.150771, 0.166163, 0.176867]"
FC(F)(F)C(CCc1ccccc1)[NH2+]CC1C[NH+]2CC[NH+]1CC2,"[-0.236764, 0.733757, -0.236764, -0.236764, -0.061448, -0.175033, -0.16972, 0.10608, -0.161634, -0.098129, -0.116651, -0.098129, -0.161634, -0.188208, -0.116218, 0.072373, -0.122826, 0.050899, -0.070864, -0.075565, 0.011013, -0.075565, -0.070864, 0.181073, 0.11406, 0.11406, 0.094026, 0.094026, 0.113288, 0.106191, 0.106421, 0.106191, 0.113288, 0.374214, 0.374214, 0.149755, 0.149755, 0.142104, 0.156992, 0.156992, 0.355896, 0.14035, 0.14035, 0.145456, 0.145456, 0.352894, 0.145456, 0.145456, 0.14035, 0.14035]"
C[NH+]1CCN(c2c(NCC3COc4ccccc4O3)c(=O)c2=O)CC1,"[-0.242264, 0.034882, -0.064933, -0.072034, -0.149576, -0.007666, 0.077939, -0.236013, -0.042802, 0.134615, -0.018823, -0.261046, 0.141356, -0.197654, -0.113816, -0.112595, -0.197002, 0.143559, -0.280779, 0.282192, -0.451743, 0.270149, -0.549932, -0.072034, -0.064933, 0.14384, 0.14384, 0.14384, 0.341981, 0.128075, 0.128075, 0.113613, 0.113613, 0.338973, 0.104903, 0.104903, 0.08293, 0.096795, 0.096795, 0.13387, 0.108324, 0.108324, 0.134884, 0.113613, 0.113613, 0.128075, 0.128075]"
o1c(-c2ccc([C+]([NH3+])[NH3+])cc2)c(C)cc1-c1ccc([C+]([NH3+])[NH3+])cc1,"[-0.164326, 0.159868, 0.14965, -0.093486, -0.029362, -0.036455, 0.451921, -0.533258, -0.536482, -0.02183, -0.086496, 0.191875, -0.402885, -0.201127, 0.246074, 0.153412, -0.091966, -0.015291, -0.039089, 0.47452, -0.549016, -0.54165, -0.015863, -0.0878, 0.172923, 0.174558, 0.437083, 0.467879, 0.453984, 0.457778, 0.46268, 0.438727, 0.166292, 0.168426, 0.176668, 0.175354, 0.159308, 0.2347, 0.179464, 0.177969, 0.437125, 0.472463, 0.471713, 0.438598, 0.469223, 0.467845, 0.175994, 0.18231]"
CC(c1nnnn1-c1ccccc1)n1c(=O)sc2ccccc12,"[-0.371175, 0.117318, 0.224402, -0.332768, -0.113773, -0.156122, 0.06869, 0.126637, -0.158052, -0.07339, -0.087955, -0.07339, -0.158052, -0.177031, 0.465382, -0.550139, -0.045302, -0.017249, -0.1174, -0.11016, -0.080287, -0.185173, 0.137709, 0.134528, 0.134528, 0.134528, 0.110616, 0.142918, 0.1218, 0.118242, 0.1218, 0.142918, 0.133844, 0.117071, 0.116458, 0.13803]"
CC(=O)OC1CC(C)S(=O)(=O)c2sccc21,"[-0.513163, 0.725206, -0.620899, -0.311454, 0.164159, -0.225696, -0.070366, -0.343382, 1.131946, -0.673509, -0.673509, -0.271187, 0.172445, -0.147479, -0.150322, 0.060392, 0.171041, 0.171041, 0.171041, 0.095144, 0.121471, 0.121471, 0.154458, 0.131903, 0.131903, 0.131903, 0.190663, 0.154778]"
Cc1ccc(Cl)c(C(=O)N2CC[NH2+]CC2)c1N,"[-0.363467, 0.046552, -0.121284, -0.212709, 0.135337, -0.115182, -0.25479, 0.516981, -0.656175, -0.149649, -0.064373, -0.028321, -0.201575, -0.028321, -0.064373, 0.241028, -0.671114, 0.12108, 0.12108, 0.12108, 0.120218, 0.131521, 0.112107, 0.112107, 0.113973, 0.113973, 0.38211, 0.38211, 0.113973, 0.113973, 0.112107, 0.112107, 0.353959, 0.353959]"
OC(c1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F,"[-0.526713, -0.053567, 0.136374, -0.376891, 0.183305, -0.151832, -0.087217, -0.082333, -0.127063, -0.004649, 0.034238, 0.702718, -0.221027, -0.221027, -0.221027, 0.702718, -0.221027, -0.221027, -0.221027, 0.472312, 0.135814, 0.113567, 0.1198, 0.135581]"
CCn1ccnc1-c1nccn1CC1([NH+]2CC[NH+](C)CC2)CCCC1,"[-0.352359, 0.02939, 0.002961, -0.118161, -0.054067, -0.449143, 0.18445, 0.193256, -0.461414, -0.047507, -0.1134, 0.034258, -0.133948, 0.226359, -0.079147, -0.076213, -0.079001, 0.043202, -0.247373, -0.079285, -0.071161, -0.22908, -0.122999, -0.122265, -0.231532, 0.114117, 0.114117, 0.114117, 0.079472, 0.079472, 0.150225, 0.126842, 0.126842, 0.137933, 0.108859, 0.108859, 0.333792, 0.149238, 0.149238, 0.152338, 0.152338, 0.341371, 0.146475, 0.146475, 0.146475, 0.152338, 0.152338, 0.149238, 0.149238, 0.114686, 0.114686, 0.07842, 0.07842, 0.07842, 0.07842, 0.114686, 0.114686]"
O=C(C(C(=O)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)OC1)C,"[-0.546685, 0.604181, -0.326606, 0.562957, -0.528142, -0.491432, 0.160928, -0.381408, 0.556151, -0.469933, -0.473662, -0.388576, 0.076373, 0.122767, -0.387947, 0.555653, -0.477606, -0.473029, -0.379382, 0.004949, -0.493014, 0.141752, 0.175723, 0.150522, 0.176204, 0.069983, 0.136201, 0.140425, 0.141732, 0.136998, 0.138934, 0.139809, 0.067584, 0.078312, 0.139405, 0.137488, 0.136881, 0.134348, 0.137903, 0.138204, 0.077114, 0.088214, 0.167112, 0.171538, 0.151076]"
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]"
CCN1C(Cl)=Nc2c(ccc(C)c2C)S1(=O)=O,"[-0.361763, 0.044625, -0.28708, 0.423352, -0.087427, -0.510303, 0.211136, -0.222594, -0.070509, -0.161038, 0.134858, -0.372751, 0.043387, -0.353601, 1.193594, -0.585802, -0.609739, 0.119976, 0.119976, 0.119976, 0.102658, 0.102658, 0.133985, 0.129504, 0.127098, 0.127098, 0.127098, 0.120543, 0.120543, 0.120543]"
n1c(C2n3c4c(nc3CNN2)cccc4)cccc1,"[-0.428827, 0.184254, 0.155112, -0.148263, 0.098643, 0.163415, -0.611844, 0.340496, -0.096945, -0.337048, -0.379995, -0.17033, -0.116038, -0.10399, -0.17361, -0.164807, -0.02368, -0.136402, 0.112213, 0.070494, 0.120185, 0.10324, 0.309111, 0.278582, 0.125527, 0.108697, 0.108312, 0.120199, 0.143184, 0.127345, 0.127382, 0.095388]"
Cc1ccnc(NC(C)(C(=O)[O-])c2ccccc2)n1,"[-0.412724, 0.401708, -0.313354, 0.161985, -0.49149, 0.564868, -0.461239, 0.152962, -0.390779, 0.663831, -0.795324, -0.7716, 0.033229, -0.156404, -0.096951, -0.111383, -0.096951, -0.156404, -0.58784, 0.135768, 0.135768, 0.135768, 0.142783, 0.10087, 0.282945, 0.124228, 0.124228, 0.124228, 0.114141, 0.110382, 0.10823, 0.110382, 0.114141]"
CCCCC(CC)c1nnc(NC(=O)c2c(C)noc2C)s1,"[-0.326471, -0.073917, -0.122835, -0.155377, -0.028603, -0.104189, -0.318363, 0.177224, -0.316177, -0.34368, 0.331938, -0.40849, 0.633025, -0.591524, -0.324813, 0.295356, -0.404032, -0.355045, -0.073776, 0.352672, -0.431169, 0.01645, 0.096281, 0.096281, 0.096281, 0.064498, 0.064498, 0.070149, 0.070149, 0.076597, 0.076597, 0.090951, 0.074522, 0.074522, 0.105299, 0.105299, 0.105299, 0.354483, 0.154228, 0.154228, 0.154228, 0.162469, 0.162469, 0.162469]"
CN(C)C(=O)CCNc1ccc2c(Cl)ccnc2c1F,"[-0.225231, -0.071177, -0.225231, 0.538445, -0.697398, -0.286381, 0.049374, -0.367465, 0.143428, -0.171583, -0.119931, -0.043776, 0.162219, -0.101559, -0.243112, 0.150377, -0.462504, 0.123991, 0.080196, -0.137979, 0.11445, 0.11445, 0.11445, 0.11445, 0.11445, 0.11445, 0.132291, 0.132291, 0.063551, 0.063551, 0.328691, 0.134946, 0.112177, 0.153899, 0.097201]"
C1=C(c2ccccc2)Nn2nnnc2N=C1c1ccccc1,"[-0.328636, 0.235778, 0.01718, -0.121634, -0.090115, -0.089478, -0.090115, -0.121634, -0.313323, 0.165987, -0.165807, -0.121637, -0.389992, 0.382055, -0.470265, 0.351922, 0.003584, -0.126039, -0.090658, -0.095336, -0.090658, -0.126039, 0.163616, 0.122747, 0.115826, 0.112621, 0.115826, 0.122747, 0.340362, 0.12088, 0.113366, 0.112621, 0.113366, 0.12088]"
COc1ncccc1S(=O)(=O)N1CCCCC1,"[-0.121968, -0.229222, 0.436082, -0.439384, 0.148356, -0.17242, 0.002139, -0.274152, 1.152091, -0.648667, -0.648667, -0.300218, -0.002884, -0.14275, -0.115939, -0.14275, -0.002884, 0.111404, 0.111404, 0.111404, 0.107435, 0.143501, 0.122075, 0.075893, 0.075893, 0.087257, 0.087257, 0.071705, 0.071705, 0.087257, 0.087257, 0.075893, 0.075893]"
CC1(C#N)CCCC(C)(COCc2ccccc2)O1,"[-0.432895, 0.335914, 0.290038, -0.497504, -0.224734, -0.104812, -0.224115, 0.332911, -0.429616, -0.034776, -0.265565, 0.019888, 0.070477, -0.153238, -0.099735, -0.111293, -0.099735, -0.153238, -0.391081, 0.140083, 0.140083, 0.140083, 0.107808, 0.107808, 0.085194, 0.085194, 0.095412, 0.095412, 0.124601, 0.124601, 0.124601, 0.066549, 0.066549, 0.066046, 0.066046, 0.110006, 0.106152, 0.104721, 0.106152, 0.110006]"
CCC([NH3+])CSc1nc2sccc2c(=O)[nH]1,"[-0.326643, -0.139925, 0.210138, -0.464315, -0.210038, -0.047043, 0.367041, -0.4624, 0.186621, 0.078789, -0.17429, -0.10973, -0.174253, 0.582573, -0.665926, -0.389182, 0.103492, 0.103492, 0.103492, 0.092493, 0.092493, 0.088266, 0.397781, 0.397781, 0.397781, 0.127363, 0.127363, 0.177128, 0.139329, 0.39033]"
CCC(C)OC(=O)C(C)n1nnc(C(=O)OC)c1N,"[-0.323436, -0.140932, 0.252022, -0.402331, -0.27038, 0.579817, -0.57448, 0.03352, -0.376131, 0.019294, -0.152295, -0.283682, -0.173231, 0.598746, -0.607742, -0.265146, -0.124585, 0.336517, -0.630452, 0.104432, 0.104432, 0.104432, 0.084205, 0.084205, 0.048559, 0.125519, 0.125519, 0.125519, 0.143892, 0.128021, 0.128021, 0.128021, 0.112175, 0.112175, 0.112175, 0.366802, 0.366802]"
COc1ccc(-c2nsc3c(Cl)ncnc23)cc1,"[-0.131974, -0.237287, 0.281635, -0.241763, -0.077257, -0.005101, 0.186601, -0.395442, 0.207718, -0.152689, 0.323099, -0.069576, -0.421436, 0.275356, -0.368374, 0.193778, -0.096888, -0.219337, 0.105666, 0.114764, 0.105319, 0.13893, 0.117539, 0.11513, 0.110717, 0.140872]"
S(=O)(=O)(N)c1c(-[n+]2c(C)cccc2)ccnc1,"[1.26001, -0.632106, -0.637076, -0.78194, -0.216388, 0.191256, -0.003275, 0.306687, -0.439138, -0.185724, 0.035477, -0.127231, 0.065517, -0.191424, 0.145735, -0.355527, 0.122731, 0.415901, 0.423765, 0.168408, 0.154258, 0.170988, 0.17712, 0.148296, 0.171033, 0.17051, 0.198443, 0.12626, 0.117435]"
O=C([O-])c1ccccc1SCC(F)(F)C(F)F,"[-0.82872, 0.689314, -0.78526, -0.071912, -0.114158, -0.078969, -0.095596, -0.122556, 0.041073, -0.112153, -0.306278, 0.452478, -0.213503, -0.213503, 0.285339, -0.19654, -0.19654, 0.11973, 0.113113, 0.112307, 0.121827, 0.151255, 0.151255, 0.097998]"
s1cc(CC(NC(=O)C)(C([O-])=O)C([O-])=O)cc1,"[0.048268, -0.244129, 0.12027, -0.199625, 0.025842, -0.428717, 0.649714, -0.665471, -0.491571, 0.673101, -0.767523, -0.834915, 0.667055, -0.79828, -0.79364, -0.178227, -0.2008, 0.15661, 0.097141, 0.094934, 0.317169, 0.145962, 0.151861, 0.15874, 0.133761, 0.162472]"
Cc1cccc(C)c1-n1ccnc1S(C)(=O)=O,"[-0.374108, 0.105665, -0.163156, -0.078573, -0.163156, 0.105665, -0.374108, 0.016754, 0.010602, -0.071259, -0.016881, -0.432358, 0.05359, 1.18522, -0.548421, -0.655531, -0.655531, 0.124972, 0.124972, 0.124972, 0.118189, 0.110229, 0.118189, 0.124972, 0.124972, 0.124972, 0.168608, 0.13943, 0.217037, 0.217037, 0.217037]"
IC12[NH2+]C(c3c1cccc3)Cc1c2cccc1,"[-0.055526, 0.183763, -0.292348, 0.131964, 0.018371, -0.032801, -0.115362, -0.085518, -0.081373, -0.129141, -0.227033, 0.08275, -0.045232, -0.123094, -0.088318, -0.083518, -0.141339, 0.383254, 0.382476, 0.127029, 0.12018, 0.116617, 0.112593, 0.132789, 0.125545, 0.126286, 0.108169, 0.113569, 0.11425, 0.120998]"
COc1ccc(C2(C)CC(=O)CC[NH2+]2)c(OC)c1C,"[-0.133958, -0.215319, 0.217641, -0.256048, -0.113937, -0.127008, 0.311953, -0.432323, -0.376921, 0.579719, -0.580601, -0.299184, 0.026547, -0.255483, 0.166529, -0.21502, -0.133748, -0.063024, -0.344314, 0.103788, 0.103388, 0.112987, 0.129219, 0.130779, 0.145395, 0.142521, 0.138814, 0.136269, 0.170661, 0.161896, 0.136496, 0.122013, 0.115439, 0.362152, 0.359262, 0.107567, 0.098421, 0.106732, 0.121178, 0.122363, 0.117157]"
CC(=O)N(COc1ccccc1)COc1ccccc1,"[-0.490303, 0.635074, -0.665938, -0.239749, 0.144516, -0.299519, 0.271647, -0.236552, -0.072079, -0.145819, -0.072079, -0.236552, 0.144516, -0.299519, 0.271647, -0.236552, -0.072079, -0.145819, -0.072079, -0.236552, 0.165016, 0.165016, 0.165016, 0.097481, 0.097481, 0.132514, 0.107242, 0.104897, 0.107242, 0.132514, 0.097481, 0.097481, 0.132514, 0.107242, 0.104897, 0.107242, 0.132514]"
O=C1O[C@@](c2ccccc2)(COc2ccccc2)CC1=C,"[-0.615374, 0.602626, -0.315374, 0.252931, 0.006648, -0.133966, -0.095861, -0.10672, -0.093415, -0.12892, -0.03113, -0.23085, 0.262081, -0.248038, -0.065744, -0.148999, -0.076045, -0.226974, -0.256229, 0.005148, -0.254448, 0.107272, 0.108412, 0.10698, 0.10719, 0.108693, 0.093119, 0.096975, 0.129373, 0.107637, 0.105397, 0.107565, 0.135302, 0.131925, 0.130857, 0.152679, 0.169277]"
CC(C)OC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1,"[-0.40517, 0.308012, -0.40517, -0.295933, 0.605272, -0.590803, -0.116468, 0.102829, -0.368912, -0.368912, 0.264126, -0.120905, -0.327136, 0.273655, 0.012366, -0.110678, -0.092748, -0.086193, -0.092748, -0.110678, -0.355551, 0.125157, 0.125157, 0.125157, 0.049497, 0.125157, 0.125157, 0.125157, 0.172096, 0.073843, 0.111813, 0.111813, 0.111813, 0.111813, 0.111813, 0.111813, 0.110873, 0.114954, 0.112837, 0.114954, 0.110873]"
S1C(C(=O)NCc2ccc(OC)cc2)CSCC1,"[-0.147306, -0.113521, 0.576007, -0.699651, -0.398065, -0.017322, 0.039387, -0.108058, -0.241292, 0.261775, -0.253477, -0.127961, -0.221927, -0.118068, -0.15519, -0.168922, -0.134371, -0.12983, 0.119504, 0.354345, 0.09776, 0.061985, 0.117246, 0.130016, 0.102429, 0.113219, 0.102699, 0.129506, 0.115293, 0.10063, 0.137801, 0.131376, 0.10388, 0.105905, 0.134199]"
s1c2c([n+](CC(=O)c3ccccc3)c1C)cccc2,"[0.141336, -0.023361, 0.113978, 0.027117, -0.195126, 0.460557, -0.515003, -0.055931, -0.085972, -0.098904, -0.058066, -0.099449, -0.100057, 0.251975, -0.441884, -0.156703, -0.067357, -0.079314, -0.109543, 0.181778, 0.17926, 0.112437, 0.119672, 0.114403, 0.117307, 0.138002, 0.18605, 0.185097, 0.196948, 0.156853, 0.127837, 0.128174, 0.147888]"
Ic1ccc2c(n1)OCCO2,"[-0.115256, 0.20889, -0.176016, -0.112742, 0.116419, 0.318108, -0.471542, -0.277026, 0.019766, 0.010599, -0.247385, 0.148913, 0.157608, 0.106405, 0.106405, 0.103427, 0.103427]"
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]"
Cc1ccc(-n2nc(CO)c(=O)cc2C)cc1Cl,"[-0.374082, 0.110527, -0.124046, -0.166688, 0.13591, 0.097942, -0.253553, 0.072504, 0.082313, -0.61597, 0.386708, -0.627811, -0.337631, 0.281643, -0.419802, -0.229399, 0.10537, -0.115148, 0.126079, 0.126079, 0.126079, 0.129098, 0.147024, 0.080736, 0.080736, 0.388964, 0.170656, 0.153349, 0.153349, 0.153349, 0.155717]"
O=c1c(Cc2ccccc2)c(O)oc2cccc(O)c12,"[-0.614764, 0.442125, -0.274036, -0.145805, 0.107572, -0.159953, -0.100904, -0.115652, -0.100904, -0.159953, 0.48909, -0.49302, -0.233947, 0.274842, -0.261094, -0.022565, -0.28308, 0.364266, -0.524972, -0.27005, 0.095855, 0.095855, 0.106185, 0.106186, 0.102312, 0.106186, 0.106185, 0.48757, 0.146326, 0.119657, 0.148599, 0.461892]"
COC(=O)C1=C(C)[NH+]=C2NC=NN2C1c1ccc2cc(C)ccc2n1,"[-0.126879, -0.230388, 0.606338, -0.607672, -0.303036, 0.353934, -0.41317, -0.386069, 0.452845, -0.299107, 0.185233, -0.304037, 0.037937, 0.047591, 0.204073, -0.183438, -0.056211, 0.034614, -0.211742, 0.167614, -0.380536, -0.126174, -0.164938, 0.208995, -0.457818, 0.113286, 0.113286, 0.113286, 0.154132, 0.154132, 0.154132, 0.422273, 0.425442, 0.197579, 0.110633, 0.129905, 0.128412, 0.123815, 0.123881, 0.123881, 0.123881, 0.119202, 0.120885]"
C[NH+]1CC[NH+](Cc2ccccc2C2([NH3+])CCCCCC2)CC1,"[-0.246284, 0.041692, -0.076974, -0.083302, -0.005345, -0.10269, 0.06131, -0.166877, -0.078633, -0.093687, -0.148296, -0.034506, 0.272082, -0.500375, -0.228982, -0.122375, -0.127692, -0.127692, -0.122375, -0.228982, -0.083302, -0.076974, 0.14652, 0.14652, 0.14652, 0.341651, 0.148215, 0.148215, 0.154546, 0.154546, 0.315792, 0.129697, 0.129697, 0.132011, 0.112555, 0.115316, 0.136436, 0.392349, 0.392349, 0.392349, 0.112069, 0.112069, 0.076926, 0.076926, 0.070869, 0.070869, 0.070869, 0.070869, 0.076926, 0.076926, 0.112069, 0.112069, 0.154546, 0.154546, 0.148215, 0.148215]"
Cc1nc(C2CC2)ncc1-c1nsc(Nc2ccccc2)n1,"[-0.411365, 0.359755, -0.471476, 0.432029, -0.112087, -0.208443, -0.208443, -0.485999, 0.146416, -0.146215, 0.411028, -0.516818, 0.102169, 0.358427, -0.35345, 0.211899, -0.181998, -0.076257, -0.106921, -0.076257, -0.181998, -0.585163, 0.140784, 0.140784, 0.140784, 0.106496, 0.118285, 0.118285, 0.118285, 0.118285, 0.115, 0.383385, 0.131873, 0.111457, 0.114136, 0.111457, 0.131873]"
CCCCS(=O)(=O)N1CC(C(C)C)[NH2+]CC1(C)C,"[-0.328169, -0.066032, -0.09744, -0.331492, 1.204627, -0.638524, -0.638524, -0.382052, -0.098901, 0.079289, 0.071817, -0.370237, -0.370237, -0.196013, -0.090908, 0.314355, -0.426262, -0.426262, 0.101795, 0.101795, 0.101795, 0.07231, 0.07231, 0.082191, 0.082191, 0.165186, 0.165186, 0.117028, 0.117028, 0.093352, 0.069023, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.114806, 0.351177, 0.351177, 0.123899, 0.123899, 0.135131, 0.135131, 0.135131, 0.135131, 0.135131, 0.135131]"
[NH3+]Cc1cncn1CCc1ccc(Br)cc1,"[-0.439863, -0.007146, 0.037651, -0.076566, -0.534415, 0.103834, -0.000591, -0.043743, -0.199961, 0.103315, -0.13308, -0.143953, 0.108135, -0.155049, -0.143953, -0.13308, 0.397531, 0.397531, 0.397531, 0.127431, 0.127431, 0.140472, 0.146403, 0.105369, 0.105369, 0.099974, 0.099974, 0.125797, 0.130928, 0.130928, 0.125797]"
Cn1cc(S(=O)(=O)NCC[NH3+])c2ccccc12,"[-0.238783, 0.065951, -0.002197, -0.301614, 1.249472, -0.687327, -0.687327, -0.561852, 0.008966, 0.020904, -0.460149, 0.023492, -0.138478, -0.107441, -0.093186, -0.180771, 0.100632, 0.131912, 0.131912, 0.131912, 0.165281, 0.36472, 0.09545, 0.09545, 0.09679, 0.09679, 0.406836, 0.406836, 0.406836, 0.112656, 0.107208, 0.109351, 0.129773]"
N#CC1([NH+]2CCOCC2)CCCCc2ccccc21,"[-0.406646, 0.257795, 0.176201, -0.058189, -0.098154, 0.04148, -0.326881, 0.04148, -0.098154, -0.225101, -0.118661, -0.117546, -0.180418, 0.084227, -0.150066, -0.080354, -0.092138, -0.134884, -0.04067, 0.336194, 0.142208, 0.142208, 0.094094, 0.094094, 0.094094, 0.094094, 0.142208, 0.142208, 0.133466, 0.133466, 0.085488, 0.085488, 0.078094, 0.078094, 0.091732, 0.091732, 0.117256, 0.113204, 0.116394, 0.120856]"
N#Cc1cnc2ccccc2c1-n1cc(Cl)cn1,"[-0.49994, 0.330078, -0.078427, 0.116528, -0.40931, 0.225811, -0.162821, -0.054266, -0.080249, -0.109212, -0.036061, 0.146595, 0.141354, -0.126069, 0.044518, -0.082403, -0.037207, -0.320053, 0.129556, 0.129001, 0.124604, 0.124298, 0.128069, 0.190067, 0.16554]"
Cc1ccccc1NS(=O)(=O)c1c(N)[nH+]cn1C,"[-0.367484, 0.091107, -0.161318, -0.094437, -0.099013, -0.176636, 0.170375, -0.575235, 1.190038, -0.615115, -0.612425, -0.315646, 0.433366, -0.641808, -0.305944, 0.14361, 0.100065, -0.244049, 0.123035, 0.124536, 0.110938, 0.111706, 0.10877, 0.107736, 0.123878, 0.384791, 0.392782, 0.41103, 0.42563, 0.209657, 0.165336, 0.143891, 0.136831]"
Clc1c(N(NC(=O)/C=C/C([O-])=O)C)ncc(C(F)(F)F)c1,"[-0.077599, 0.046879, 0.256584, -0.042329, -0.331731, 0.573213, -0.663264, -0.19306, -0.16962, 0.725254, -0.818155, -0.827886, -0.251218, -0.366423, 0.108879, -0.174661, 0.774464, -0.254171, -0.26041, -0.24692, -0.08401, 0.350229, 0.152813, 0.130785, 0.12223, 0.12611, 0.106911, 0.119253, 0.167855]"
CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccccc1Cl,"[-0.352895, -0.034931, -0.352895, 1.098296, -0.651976, -0.651976, -0.214979, -0.164728, 0.217858, -0.286642, 0.215617, -0.41253, 0.583898, -0.657393, -0.115638, -0.088867, -0.095936, -0.060943, -0.155745, 0.124031, -0.099095, 0.127141, 0.127141, 0.127141, 0.137136, 0.127141, 0.127141, 0.127141, 0.189504, 0.189062, 0.362266, 0.132422, 0.119709, 0.123038, 0.141489]"
S1c2c(c(O)cc(C(O)C[NH3+])c2)NC(C([O-])=O)C1,"[-0.121479, -0.01449, 0.083446, 0.240243, -0.57786, -0.278574, 0.006105, 0.193656, -0.62238, -0.031619, -0.430136, -0.203044, -0.400516, 0.033497, 0.686856, -0.801141, -0.793228, -0.175807, 0.463213, 0.144137, 0.066158, 0.426, 0.102506, 0.109752, 0.403708, 0.394663, 0.385414, 0.122325, 0.264743, 0.07758, 0.115143, 0.13113]"
Cc1cc2n(C3CCCC3)c3cc(N)ccc3n2n1,"[-0.386406, 0.268905, -0.4238, 0.206206, -0.15302, 0.169779, -0.182832, -0.117969, -0.117969, -0.182832, 0.118863, -0.333616, 0.309682, -0.734991, -0.255554, -0.143552, 0.02027, 0.104652, -0.527037, 0.1299, 0.1299, 0.1299, 0.16611, 0.068794, 0.082391, 0.082391, 0.068926, 0.068926, 0.068926, 0.068926, 0.082391, 0.082391, 0.146823, 0.364017, 0.364017, 0.128182, 0.128314]"
O=c1[nH]c(C(O)c2ccccc2)nc2c1CC[NH2+]CC2,"[-0.683944, 0.556306, -0.375648, 0.374334, 0.121092, -0.584526, 0.024137, -0.140706, -0.088538, -0.098586, -0.088064, -0.147015, -0.529667, 0.27453, -0.176143, -0.163253, -0.000768, -0.221884, 0.000402, -0.224857, 0.37898, 0.097592, 0.42989, 0.121297, 0.110734, 0.109269, 0.110734, 0.121297, 0.110472, 0.110472, 0.109549, 0.109549, 0.382472, 0.382472, 0.114318, 0.114318, 0.129692, 0.129692]"
Clc1c(Cl)ccc([C@@]23[C@@](C(=O)C)(C[NH2+]CC2)C3)c1,"[-0.1102, 0.096119, 0.08459, -0.114051, -0.136541, -0.127895, 0.064547, 0.092443, -0.059002, 0.546789, -0.563068, -0.490363, -0.042183, -0.20218, -0.00315, -0.19644, -0.308617, -0.187221, 0.147022, 0.128033, 0.164401, 0.17634, 0.150509, 0.127732, 0.123068, 0.390933, 0.372613, 0.106527, 0.110519, 0.117583, 0.101391, 0.138301, 0.15447, 0.146982]"
[NH+](C1N2c3c(cc(C)cc3)CN1c1c(cc(C)cc1)C2)(C)C,"[0.023876, 0.245061, -0.279155, 0.112223, 0.000502, -0.202956, 0.156604, -0.374403, -0.161862, -0.159843, -0.055491, -0.29843, 0.110003, -0.001734, -0.19757, 0.158638, -0.376721, -0.15842, -0.164763, -0.069244, -0.229364, -0.23996, 0.355709, 0.120005, 0.122667, 0.118584, 0.118613, 0.118124, 0.115214, 0.121323, 0.107236, 0.09268, 0.122124, 0.119312, 0.119317, 0.117656, 0.114099, 0.120934, 0.092495, 0.108852, 0.132552, 0.142217, 0.147969, 0.140094, 0.146962, 0.148277]"
[O-]C(=O)C[C@H]1c2c(cc(O)cc2O)O[C@H](c2ccc(O)cc2)[C@@H]1O,"[-0.806822, 0.747552, -0.870996, -0.318176, -0.015264, -0.220814, 0.263387, -0.427365, 0.378208, -0.580527, -0.44023, 0.340125, -0.527189, -0.271141, 0.093698, -0.004354, -0.114445, -0.256344, 0.334605, -0.586119, -0.236966, -0.117655, 0.163457, -0.609591, 0.11751, 0.112564, 0.062783, 0.157243, 0.48049, 0.156822, 0.461536, 0.070424, 0.116401, 0.142958, 0.476468, 0.129475, 0.11569, 0.069356, 0.413246]"
[O-][N+](=O)c1c(=O)[nH]c(=O)n2c1N[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H]2O,"[-0.484242, 0.645056, -0.474586, -0.27356, 0.589396, -0.618977, -0.487178, 0.699906, -0.619858, -0.294543, 0.392557, -0.330318, 0.023573, 0.145611, -0.589704, 0.128879, -0.595961, 0.153255, -0.614297, 0.042977, -0.6169, 0.321271, -0.560251, 0.411415, 0.353402, 0.100549, 0.054919, 0.40201, 0.085742, 0.403211, 0.047507, 0.410857, 0.070598, 0.070598, 0.451908, 0.095517, 0.459664]"
Cc1c(-c2ccc(Br)o2)sc(C#N)c1N,"[-0.346194, 0.021442, -0.074489, 0.191339, -0.204962, -0.22423, 0.19607, -0.062127, -0.159826, 0.018641, -0.236691, 0.365816, -0.615206, 0.262793, -0.612119, 0.126234, 0.126234, 0.126234, 0.169887, 0.1776, 0.376777, 0.376777]"
CCC[NH+]1CCC([NH+]2CC3CN(C(=O)c4ccncc4)CC23)CC1,"[-0.321576, -0.102816, -0.045405, -0.015844, -0.034569, -0.220263, 0.123319, -0.082207, -0.07539, -0.029581, -0.062038, -0.145465, 0.501465, -0.658083, 0.015292, -0.167997, 0.115602, -0.419722, 0.115602, -0.167997, -0.076388, 0.071159, -0.220263, -0.034569, 0.105871, 0.105871, 0.105871, 0.083299, 0.083299, 0.10828, 0.10828, 0.33656, 0.122172, 0.122172, 0.126465, 0.126465, 0.116897, 0.311778, 0.146423, 0.146423, 0.106956, 0.095658, 0.095658, 0.151278, 0.102562, 0.102562, 0.151278, 0.118883, 0.118883, 0.140612, 0.126465, 0.126465, 0.122172, 0.122172]"
S(CC[C@@H]([NH3+])[C@H](O)C(=O)Nc1ccccc1)CC,"[-0.222055, -0.137915, -0.202648, 0.142737, -0.47407, 0.068106, -0.564342, 0.522386, -0.620384, -0.40259, 0.244006, -0.20055, -0.080638, -0.123393, -0.087445, -0.20275, -0.079567, -0.312722, 0.120349, 0.114909, 0.086766, 0.111775, 0.10638, 0.383456, 0.409433, 0.405415, 0.104668, 0.449094, 0.344553, 0.117463, 0.107157, 0.105996, 0.110964, 0.136107, 0.094736, 0.095371, 0.113739, 0.107307, 0.108195]"
Cc1noc(C)c1S(=O)(=O)N1CCc2cc3cccc(C)c3nc21,"[-0.407008, 0.317617, -0.316453, -0.054157, 0.388355, -0.443506, -0.390559, 1.221349, -0.602092, -0.608276, -0.32531, 0.004046, -0.159165, 0.005175, -0.138415, 0.014764, -0.153032, -0.112815, -0.157067, 0.084144, -0.361425, 0.14719, -0.47818, 0.33041, 0.156303, 0.156303, 0.156303, 0.172323, 0.172323, 0.172323, 0.085231, 0.085231, 0.111714, 0.111714, 0.138652, 0.111061, 0.10817, 0.111203, 0.115185, 0.115185, 0.115185]"
CCC(C)CS(=O)(=O)c1nnc(N2CCOCC2)n1C,"[-0.325379, -0.104049, 0.116887, -0.371612, -0.363263, 1.12902, -0.631762, -0.631762, 0.046816, -0.284746, -0.387455, 0.35761, -0.220188, -0.071316, 0.043579, -0.342872, 0.043579, -0.071316, 0.009134, -0.234236, 0.102688, 0.102688, 0.102688, 0.076485, 0.076485, 0.056775, 0.111185, 0.111185, 0.111185, 0.168015, 0.168015, 0.09359, 0.09359, 0.077824, 0.077824, 0.077824, 0.077824, 0.09359, 0.09359, 0.140093, 0.140093, 0.140093]"
CCC1Oc2cc(N)ccc2N=C1N1CCCC(C)C1,"[-0.318129, -0.140447, 0.117584, -0.27382, 0.197646, -0.351807, 0.30506, -0.720212, -0.271101, -0.156818, 0.073163, -0.546569, 0.28924, -0.153678, -0.013223, -0.150789, -0.159743, 0.060892, -0.366491, -0.0704, 0.10394, 0.10394, 0.10394, 0.089471, 0.089471, 0.082385, 0.151693, 0.35144, 0.35144, 0.125107, 0.115802, 0.066099, 0.066099, 0.081848, 0.081848, 0.076076, 0.076076, 0.053706, 0.10656, 0.10656, 0.10656, 0.079792, 0.079792]"
Cc1c(OC2CC2)ccnc1I,"[-0.3481, 0.000981, 0.264567, -0.232878, 0.154265, -0.265925, -0.265925, -0.278499, 0.140188, -0.451581, 0.165262, -0.112964, 0.125102, 0.125102, 0.125102, 0.088534, 0.129851, 0.129851, 0.129851, 0.129851, 0.144847, 0.102516]"
Cc1ccc2c(c1C)-n1cccc1C1(CC[NH2+]CC1)N2,"[-0.360909, 0.071213, -0.163888, -0.219999, 0.163272, 0.005302, 0.035648, -0.356049, 0.006416, -0.103854, -0.227445, -0.264023, 0.042871, 0.231902, -0.239058, 0.007367, -0.211927, 0.007367, -0.239058, -0.483388, 0.113653, 0.113653, 0.113653, 0.106672, 0.131709, 0.120891, 0.120891, 0.120891, 0.1233, 0.134963, 0.147321, 0.111854, 0.111854, 0.105226, 0.105226, 0.379834, 0.379834, 0.105226, 0.105226, 0.111854, 0.111854, 0.322654]"
C=CCN1C(=O)[C@H](c2ccccc2)Oc2c(OC)cc(CO)cc21,"[-0.325928, -0.053878, -0.02283, -0.131128, 0.48247, -0.606291, 0.049056, 0.04309, -0.14212, -0.09167, -0.098673, -0.09167, -0.14212, -0.255739, 0.0425, 0.187539, -0.225361, -0.125546, -0.295498, 0.096333, 0.10068, -0.612027, -0.268205, 0.09634, 0.141849, 0.141849, 0.1056, 0.103381, 0.103381, 0.11215, 0.116861, 0.110115, 0.106244, 0.110115, 0.116861, 0.109014, 0.109014, 0.109014, 0.11537, 0.062226, 0.062226, 0.437524, 0.11788]"
N#Cc1cc2ccccc2nc1C(=O)Nc1ccccc1F,"[-0.516653, 0.335734, -0.018398, -0.069729, 0.038006, -0.125478, -0.081571, -0.05635, -0.169977, 0.215817, -0.367688, 0.117161, 0.510819, -0.594853, -0.382921, 0.114427, -0.161873, -0.114389, -0.075661, -0.225356, 0.211043, -0.139371, 0.165154, 0.13195, 0.122954, 0.12361, 0.133404, 0.352966, 0.142417, 0.115918, 0.116628, 0.152263]"
CC(C)(C)OC(=O)NC(C(=O)[O-])C(O)C1CCCCC1,"[-0.431305, 0.452321, -0.431305, -0.431305, -0.39119, 0.75259, -0.662526, -0.470948, -0.041492, 0.674671, -0.776586, -0.785025, 0.202735, -0.63005, -0.029715, -0.148465, -0.118734, -0.125802, -0.118734, -0.148465, 0.124363, 0.124363, 0.124363, 0.124363, 0.124363, 0.124363, 0.124363, 0.124363, 0.124363, 0.347106, 0.095786, 0.030185, 0.363442, 0.057808, 0.065708, 0.065708, 0.063663, 0.063663, 0.064128, 0.064128, 0.063663, 0.063663, 0.065708, 0.065708]"
CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc2ccccc12,"[-0.370538, 0.120978, -0.275183, 0.612192, -0.616409, -0.310366, 0.329434, -0.412888, -0.365095, 0.415744, -0.430963, -0.120911, -0.158874, 0.020759, 0.083295, -0.013109, -0.125385, -0.085822, -0.143044, 0.067904, -0.143044, -0.09665, -0.086793, -0.155303, 0.028444, 0.119333, 0.119333, 0.119333, 0.072127, 0.072127, 0.146548, 0.146548, 0.146548, 0.394433, 0.103836, 0.10926, 0.111676, 0.117092, 0.117092, 0.110675, 0.11097, 0.1147]"
O=C(NC1=CC=C2N=C[NH+]=C(Nc3cc(C)ccc3)[C@H]12)C=C,"[-0.669697, 0.628181, -0.420654, 0.207562, -0.187661, -0.159397, 0.204106, -0.457658, 0.258958, -0.322926, 0.476563, -0.328194, 0.210737, -0.246664, 0.185242, -0.381099, -0.157004, -0.072113, -0.189181, -0.248832, -0.199588, -0.230939, 0.3546, 0.143951, 0.151983, 0.140808, 0.365262, 0.352576, 0.145105, 0.126804, 0.124294, 0.124798, 0.120594, 0.118164, 0.145518, 0.235467, 0.154935, 0.150498, 0.1449]"
CC([NH3+])c1csc(N2CCCc3ccccc32)n1,"[-0.392035, 0.196096, -0.463537, 0.151097, -0.297739, 0.016826, 0.274943, -0.176924, -0.016059, -0.145944, -0.154588, 0.040476, -0.143656, -0.107047, -0.091652, -0.174894, 0.108067, -0.464971, 0.128681, 0.128681, 0.128681, 0.099659, 0.391976, 0.391976, 0.391976, 0.190184, 0.087763, 0.087763, 0.086913, 0.086913, 0.091736, 0.091736, 0.113571, 0.110004, 0.111486, 0.121841]"
O=C1c2c(nccc2)C(=O)C=C1NN1CCN(N)CC1,"[-0.447668, 0.405509, -0.097905, 0.146418, -0.396085, 0.138601, -0.128779, -0.016077, 0.426262, -0.619519, -0.378336, 0.168755, -0.210796, -0.069064, -0.08065, -0.058369, -0.125871, -0.684448, -0.072139, -0.074387, 0.105778, 0.143706, 0.132875, 0.138356, 0.318702, 0.111786, 0.0843, 0.070934, 0.077596, 0.320787, 0.315113, 0.075714, 0.114136, 0.080023, 0.084741]"
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cscn1,"[-0.128668, -0.236655, 0.602361, -0.643404, -0.279575, 0.320798, -0.414322, -0.33627, 0.320798, -0.414322, -0.279575, 0.602361, -0.643404, -0.236655, -0.128668, -0.00218, 0.187784, -0.270485, 0.086249, 0.016703, -0.393218, 0.108409, 0.108409, 0.108409, 0.140502, 0.140502, 0.140502, 0.354995, 0.140502, 0.140502, 0.140502, 0.108409, 0.108409, 0.108409, 0.073943, 0.185633, 0.162307]"
Fc1c(N)ncc(Cc2cc(OC)c(O)c(OC)c2)c1N,"[-0.122622, -0.006095, 0.340604, -0.722658, -0.58878, 0.051382, -0.076276, -0.172546, 0.12936, -0.311899, 0.166864, -0.235475, -0.116647, 0.079341, -0.500654, 0.152242, -0.214195, -0.128292, -0.315488, 0.188329, -0.63681, 0.370157, 0.370968, 0.08227, 0.094834, 0.097327, 0.130624, 0.097334, 0.098878, 0.096184, 0.434374, 0.112909, 0.104095, 0.102707, 0.128329, 0.364012, 0.355311]"
N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccc(Cl)cc2)c1=O,"[-0.427908, 0.298321, 0.003916, -0.11747, 0.016914, 0.127066, -0.157674, -0.077024, -0.089265, -0.076363, -0.162056, 0.565177, -0.541047, -0.189282, -0.058343, 0.062295, -0.114962, -0.159821, 0.158234, -0.152331, -0.16251, -0.116811, 0.483113, -0.520639, 0.142351, 0.118377, 0.116792, 0.118377, 0.142351, 0.122462, 0.122462, 0.120903, 0.141746, 0.141746, 0.120903]"
COC(C)(C)Cn1ccnc1-c1cccc(C(C)[NH+](C)C)c1,"[-0.119629, -0.325957, 0.358876, -0.432027, -0.432027, -0.126229, 0.001442, -0.117087, -0.038827, -0.56472, 0.2477, 0.018416, -0.118107, -0.073505, -0.13269, 0.041288, 0.110006, -0.395522, 0.040953, -0.244387, -0.244387, -0.179725, 0.091657, 0.091657, 0.091657, 0.12642, 0.12642, 0.12642, 0.12642, 0.12642, 0.12642, 0.104708, 0.104708, 0.148678, 0.125125, 0.119484, 0.114575, 0.124626, 0.118908, 0.134046, 0.134046, 0.134046, 0.32813, 0.143309, 0.143309, 0.143309, 0.143309, 0.143309, 0.143309, 0.14172]"
CSc1cnn(Cc2ccccc2)c(=O)c1SC,"[-0.343206, -0.092852, 0.055637, -0.006437, -0.226044, 0.086618, -0.098167, 0.074259, -0.142171, -0.094306, -0.103083, -0.094306, -0.142171, 0.440129, -0.616325, -0.087499, -0.055952, -0.345072, 0.148083, 0.148083, 0.148083, 0.131308, 0.115933, 0.115933, 0.10633, 0.109933, 0.10859, 0.109933, 0.10633, 0.147469, 0.147469, 0.147469]"
Cc1nccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1C,"[-0.401938, 0.277957, -0.507776, 0.10806, -0.251281, 0.234915, -0.413661, 0.585907, -0.609846, -0.118764, -0.166, -0.024445, -0.140721, 0.525834, -0.688274, -0.129983, -0.226756, 0.020661, -0.131457, 0.007074, -0.024445, -0.166, -0.030142, -0.357752, 0.12854, 0.12854, 0.12854, 0.091071, 0.137684, 0.33717, 0.107781, 0.094329, 0.094329, 0.086167, 0.086167, 0.164856, 0.144701, 0.153074, 0.086167, 0.086167, 0.094329, 0.094329, 0.128298, 0.128298, 0.128298]"
CC1N(C)C(=O)OC12CC[NH+](CC1COc3ccccc3O1)CC2,"[-0.389431, 0.098513, -0.197169, -0.202237, 0.686013, -0.701266, -0.370905, 0.267521, -0.247277, -0.034703, -0.005758, -0.122329, 0.140269, -0.006169, -0.267257, 0.141299, -0.202833, -0.115284, -0.111345, -0.203643, 0.146194, -0.273896, -0.034703, -0.247277, 0.129189, 0.129189, 0.129189, 0.076405, 0.118139, 0.118139, 0.118139, 0.128337, 0.128337, 0.129262, 0.129262, 0.322852, 0.141699, 0.141699, 0.096594, 0.103873, 0.103873, 0.13804, 0.107925, 0.107925, 0.140412, 0.129262, 0.129262, 0.128337, 0.128337]"
N#CCS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,"[-0.479174, 0.405286, -0.38298, 1.152651, -0.614619, -0.614619, -0.078194, -0.136683, -0.289336, 0.335909, -0.393269, 0.597094, -0.58717, -0.066632, -0.107042, -0.088187, -0.078631, -0.088187, -0.107042, 0.13488, 0.252146, 0.252146, 0.3806, 0.127636, 0.115137, 0.115511, 0.115137, 0.127636]"
O=C([O-])c1nn(-c2ccccc2)c(=O)cc1SCc1ccccc1,"[-0.751051, 0.667781, -0.795216, 0.040085, -0.250069, 0.049573, 0.135453, -0.163636, -0.084041, -0.095476, -0.084041, -0.163636, 0.494763, -0.658047, -0.225836, 0.075059, -0.102876, -0.181549, 0.107174, -0.149338, -0.096703, -0.10344, -0.096703, -0.149338, 0.133297, 0.117323, 0.113239, 0.117323, 0.133297, 0.174699, 0.117839, 0.117839, 0.114322, 0.109833, 0.10794, 0.109833, 0.114322]"
CS(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N,"[-0.555511, 1.220718, -0.655066, -0.689836, -0.383582, 0.145948, -0.42007, 0.252409, -0.127149, 0.085846, -0.169482, -0.19152, 0.085374, -0.250166, 0.009479, -0.358049, 0.031355, 0.439485, -0.59966, 0.214264, 0.207661, 0.210362, 0.116988, 0.1417, 0.164053, 0.140886, 0.15176, 0.389359, 0.392444]"
O=C([O-])CC(c1ccc2c(c1)CCCS2)c1ccccn1,"[-0.814442, 0.746066, -0.86541, -0.308778, -0.055854, 0.074018, -0.142693, -0.141244, 0.007843, 0.069164, -0.208794, -0.159576, -0.112907, -0.123696, -0.157483, 0.247551, -0.189601, -0.026294, -0.161606, 0.096554, -0.42127, 0.107312, 0.107312, 0.078855, 0.111864, 0.117253, 0.114218, 0.090102, 0.090102, 0.083996, 0.083996, 0.105392, 0.105392, 0.12621, 0.115819, 0.124618, 0.086012]"
CC[NH2+]C(C)(C[NH+]1CCCC(C)C1C)C(=O)OCC,"[-0.355292, 0.049899, -0.258002, 0.164145, -0.462691, -0.152141, -0.035387, -0.052947, -0.148505, -0.16537, 0.019887, -0.359767, 0.129248, -0.404069, 0.551266, -0.520507, -0.258233, 0.122987, -0.373982, 0.125405, 0.125405, 0.125405, 0.111824, 0.111824, 0.349134, 0.349134, 0.170944, 0.170944, 0.170944, 0.153789, 0.153789, 0.301453, 0.126498, 0.126498, 0.098017, 0.098017, 0.085542, 0.085542, 0.073128, 0.112004, 0.112004, 0.112004, 0.11066, 0.138108, 0.138108, 0.138108, 0.082877, 0.082877, 0.123159, 0.123159, 0.123159]"
CN(C(=O)c1ccccc1)C1(C)C2CCC(C2O)C1(C)C,"[-0.221789, -0.164038, 0.495925, -0.634416, -0.044799, -0.121162, -0.090175, -0.096744, -0.090175, -0.121162, 0.195744, -0.409301, -0.12473, -0.152816, -0.162966, -0.116335, 0.194858, -0.6337, 0.148241, -0.383676, -0.383676, 0.114798, 0.114798, 0.114798, 0.119184, 0.111505, 0.109155, 0.111505, 0.119184, 0.123462, 0.123462, 0.123462, 0.081725, 0.07988, 0.07988, 0.081752, 0.081752, 0.080332, 0.054014, 0.420487, 0.11196, 0.11196, 0.11196, 0.11196, 0.11196, 0.11196]"
O=C([O-])CCc1c(-c2cccc3ccccc23)cn[nH]c1=O,"[-0.816205, 0.75622, -0.869218, -0.276024, -0.123915, -0.039484, 0.034714, 0.017758, -0.132435, -0.095345, -0.143589, 0.069175, -0.144311, -0.096575, -0.089924, -0.142003, 0.021959, -0.01457, -0.221832, -0.195292, 0.49602, -0.691331, 0.10586, 0.10586, 0.087256, 0.087256, 0.123358, 0.114931, 0.117509, 0.117509, 0.111032, 0.113334, 0.103735, 0.124557, 0.384008]"
N#Cc1cccc(N2CC3c4ccccc4OCC3(CO)C2)n1,"[-0.481907, 0.295116, 0.204279, -0.198846, -0.009624, -0.217773, 0.353116, -0.148883, -0.04651, -0.053978, -0.044601, -0.125527, -0.137299, -0.078135, -0.222913, 0.213476, -0.28237, 0.000798, 0.032535, 0.075302, -0.614216, -0.079753, -0.471926, 0.147902, 0.12919, 0.144124, 0.07368, 0.07368, 0.088835, 0.118671, 0.106602, 0.105395, 0.130744, 0.095778, 0.095778, 0.066208, 0.066208, 0.428328, 0.084259, 0.084259]"
O=C(NC1(C(F)(F)F)N=C2Nc3ccccc3N2C1=O)C1CC1,"[-0.628096, 0.583308, -0.441074, 0.13162, 0.719683, -0.236363, -0.236363, -0.236363, -0.657442, 0.513183, -0.351671, 0.155949, -0.18547, -0.092812, -0.107778, -0.159923, 0.114052, -0.216778, 0.48526, -0.493135, -0.155926, -0.205534, -0.205534, 0.370524, 0.408549, 0.147809, 0.116419, 0.116088, 0.137639, 0.131915, 0.119567, 0.119567, 0.119567, 0.119567]"
CC1C(C(=O)[O-])c2ccccc2C(=O)N1C1CCCCCC1,"[-0.388528, 0.164226, -0.21275, 0.716617, -0.793172, -0.826858, 0.10022, -0.145801, -0.07713, -0.108952, -0.091444, -0.101462, 0.495575, -0.665934, -0.224098, 0.142709, -0.179674, -0.112665, -0.122846, -0.122846, -0.112665, -0.179674, 0.116256, 0.116256, 0.116256, 0.065681, 0.112028, 0.110784, 0.109946, 0.111358, 0.102626, 0.057067, 0.079716, 0.079716, 0.06599, 0.06599, 0.061517, 0.061517, 0.061517, 0.061517, 0.06599, 0.06599, 0.079716, 0.079716]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)C1c2c(ccnc2)CC1,"[1.312095, -0.977443, -0.923029, -0.962348, -0.145311, 1.303183, -0.924004, -1.002242, -0.976826, -0.490042, -0.004898, 0.054859, 0.073909, -0.291784, -0.007489, -0.423446, 0.097047, -0.160842, -0.153219, 0.290156, 0.059484, 0.017544, -0.02241, 0.105518, -0.004372, 0.006409, 0.077781, 0.071718]"
Nc1c(C[NH+]2CCCCCC2)c(=O)oc2ccccc12,"[-0.579934, 0.323044, -0.311699, -0.049418, -0.028819, -0.034195, -0.151771, -0.131143, -0.131143, -0.151771, -0.034195, 0.569658, -0.649134, -0.278415, 0.26506, -0.209607, -0.051299, -0.118141, -0.097089, -0.118587, 0.380111, 0.380111, 0.131366, 0.131366, 0.307271, 0.107745, 0.107745, 0.096266, 0.096266, 0.073762, 0.073762, 0.073762, 0.073762, 0.096266, 0.096266, 0.107745, 0.107745, 0.149503, 0.120553, 0.118637, 0.13859]"
Clc1[nH]c(CCCC)nc1C1=NO[C@@H](C(=O)OC)C1,"[-0.050823, 0.160377, -0.32439, 0.391561, -0.223231, -0.115129, -0.073812, -0.326507, -0.569829, 0.022208, 0.209255, -0.30509, -0.182422, 0.068258, 0.58837, -0.586873, -0.242087, -0.12935, -0.252844, 0.391804, 0.112237, 0.112237, 0.076585, 0.076585, 0.06593, 0.06593, 0.097437, 0.097437, 0.097437, 0.128565, 0.116622, 0.116622, 0.116622, 0.135155, 0.135155]"
O=C(c1ncc(N2CC=CC2)cc1)/C=C/c1c(C#N)cccc1,"[-0.587194, 0.444303, 0.07072, -0.390348, 0.00643, 0.166452, -0.116908, -0.02194, -0.137213, -0.137213, -0.02194, -0.168364, -0.114426, -0.227104, -0.045773, 0.085284, -0.012886, 0.325946, -0.512085, -0.094307, -0.093067, -0.055426, -0.136342, 0.101053, 0.084907, 0.084907, 0.133542, 0.133542, 0.084907, 0.084907, 0.13614, 0.136642, 0.147071, 0.1317, 0.135847, 0.123897, 0.123964, 0.130379]"
CC(=O)c1nc(Nc2nc3ccccc3s2)ncc1C,"[-0.472394, 0.520163, -0.51018, 0.109711, -0.437789, 0.511504, -0.382322, 0.364657, -0.544379, 0.197058, -0.175756, -0.099527, -0.11275, -0.12744, -0.031553, -0.034401, -0.384733, 0.08956, 0.062791, -0.368214, 0.155903, 0.155903, 0.155903, 0.389842, 0.123508, 0.110739, 0.108266, 0.123191, 0.126425, 0.125438, 0.125438, 0.125438]"
s1c(-c2cc3c(n(C(C)C)c(C)c3C#N)cc2)nc(C)c1C([O-])=O,"[0.043334, 0.170521, 0.020745, -0.159137, 0.006182, 0.114646, -0.087919, 0.218823, -0.394817, -0.394552, 0.241861, -0.406838, -0.19689, 0.372666, -0.593185, -0.171337, -0.106165, -0.468375, 0.299413, -0.378415, -0.231266, 0.709243, -0.78686, -0.836796, 0.130587, 0.075099, 0.128504, 0.119772, 0.120118, 0.123744, 0.11801, 0.128324, 0.146501, 0.150924, 0.148509, 0.138142, 0.101555, 0.130285, 0.12523, 0.12981]"
[O-]C(=O)C1C(c2ccccc2)c2c(cccc2)C(O)C1CO,"[-0.832526, 0.705859, -0.80542, -0.156958, -0.060708, 0.076902, -0.157763, -0.09763, -0.121499, -0.092661, -0.148556, 0.036299, -0.024063, -0.129752, -0.110864, -0.105119, -0.137496, 0.20952, -0.635967, -0.10406, 0.101419, -0.582646, 0.094225, 0.079332, 0.114433, 0.104941, 0.104558, 0.102966, 0.098811, 0.100285, 0.104991, 0.104634, 0.107106, 0.051563, 0.373258, 0.077915, 0.058505, 0.059707, 0.43646]"
CN(C)c1c(F)c(F)c(C(F)(F)F)c(F)c1F,"[-0.231191, 0.026431, -0.231191, 0.028558, 0.060166, -0.112724, 0.206746, -0.116034, -0.399716, 0.81667, -0.257892, -0.257892, -0.257892, 0.206746, -0.116034, 0.060166, -0.112724, 0.114635, 0.114635, 0.114635, 0.114635, 0.114635, 0.114635]"
OCSc1nnc(-c2cccc(Br)c2)o1,"[-0.564932, 0.128928, -0.080331, 0.321906, -0.363539, -0.336365, 0.351616, 0.005583, -0.104234, -0.059456, -0.128541, 0.119158, -0.129683, -0.15812, -0.197467, 0.459756, 0.103716, 0.103716, 0.121062, 0.124966, 0.138041, 0.14422]"
COC(=O)C(CO)[NH2+]Cc1csc2ccccc12,"[-0.134259, -0.231054, 0.582371, -0.555099, -0.04128, 0.076988, -0.583657, -0.196443, -0.036485, 0.003612, -0.214967, 0.034921, 0.006296, -0.136627, -0.09899, -0.104883, -0.141839, 0.013542, 0.119902, 0.119902, 0.119902, 0.16247, 0.085852, 0.085852, 0.439939, 0.352303, 0.352303, 0.124305, 0.124305, 0.197308, 0.125408, 0.112762, 0.109625, 0.125716]"
CC(NC(=O)C(C)C1Sc2ccccc2NC1=O)c1cccs1,"[-0.383618, 0.205258, -0.436011, 0.561883, -0.659902, -0.056491, -0.351891, -0.139281, -0.081386, -0.04079, -0.123687, -0.112851, -0.091768, -0.186022, 0.193548, -0.406233, 0.581666, -0.641353, -0.031084, -0.185234, -0.119807, -0.20991, 0.048898, 0.123389, 0.123389, 0.123389, 0.070644, 0.349178, 0.105269, 0.114748, 0.114748, 0.114748, 0.145581, 0.121619, 0.112809, 0.109741, 0.137411, 0.37542, 0.136783, 0.12605, 0.16115]"
CC(=O)Oc1c(-c2cc(C)n(C(C)=O)n2)c(=O)n(C)c2ccccc12,"[-0.517182, 0.733644, -0.614619, -0.293695, 0.26058, -0.216987, 0.222439, -0.331748, 0.237364, -0.40522, -0.019591, 0.62289, -0.501701, -0.54895, -0.32904, 0.498117, -0.63119, -0.073157, -0.224653, 0.173758, -0.196397, -0.051734, -0.11517, -0.09265, -0.097278, 0.172547, 0.172547, 0.172547, 0.166311, 0.144591, 0.144591, 0.144591, 0.172863, 0.172863, 0.172863, 0.126271, 0.126271, 0.126271, 0.132608, 0.120929, 0.119349, 0.124154]"
O=C1C=C(O)N=C2N=C(Nc3cccc(Cl)c3)SC12,"[-0.633096, 0.527265, -0.520477, 0.568183, -0.535589, -0.630484, 0.484673, -0.575218, 0.398857, -0.313571, 0.235374, -0.188254, -0.047874, -0.168515, 0.175319, -0.132798, -0.25533, -0.02286, -0.22502, 0.179821, 0.500133, 0.391481, 0.147507, 0.120296, 0.140117, 0.151163, 0.228897]"
OCCc1noc2cccc(OCc3ccc(F)cc3)c12,"[-0.637494, 0.146542, -0.238861, 0.247998, -0.336324, -0.103936, 0.231628, -0.243597, -0.027188, -0.278867, 0.274094, -0.22196, 0.018509, 0.041498, -0.108457, -0.230759, 0.295462, -0.172284, -0.230759, -0.108457, -0.210741, 0.433189, 0.053991, 0.053991, 0.12226, 0.12226, 0.143963, 0.119264, 0.135606, 0.087212, 0.087212, 0.121447, 0.146055, 0.146055, 0.121447]"
O=c1cc(COCc2ccccc2)occ1OCc1ccccc1,"[-0.632181, 0.426714, -0.369657, 0.289542, -0.026842, -0.292779, 0.018295, 0.055379, -0.147017, -0.095119, -0.106825, -0.095119, -0.147017, -0.117618, -0.023921, 0.052263, -0.221436, 0.021836, 0.064635, -0.149294, -0.095691, -0.106825, -0.095691, -0.149294, 0.167068, 0.098906, 0.098906, 0.082184, 0.082184, 0.106948, 0.107583, 0.105629, 0.107583, 0.106948, 0.154943, 0.088261, 0.088261, 0.113733, 0.107583, 0.105629, 0.107583, 0.113733]"
[NH3+]CCC(O)c1nnc(C2Cc3ccccc3C[NH2+]2)o1,"[-0.440121, 0.064233, -0.241098, 0.179325, -0.599918, 0.3292, -0.331654, -0.328407, 0.341123, 0.056104, -0.223138, 0.061335, -0.146171, -0.097566, -0.102884, -0.145889, 0.020464, -0.033999, -0.192256, -0.203044, 0.403425, 0.393296, 0.394506, 0.089561, 0.097557, 0.113892, 0.120973, 0.101641, 0.44425, 0.165698, 0.132784, 0.123065, 0.11578, 0.10827, 0.112313, 0.119005, 0.127397, 0.132957, 0.372062, 0.36593]"
COc1ccc(F)c(-c2cc(N)[nH]n2)c1Br,"[-0.129016, -0.231889, 0.205031, -0.190484, -0.197417, 0.241066, -0.156938, -0.090919, 0.184434, -0.445157, 0.402436, -0.730997, -0.189367, -0.463968, -0.015744, -0.102094, 0.110003, 0.110003, 0.110003, 0.144795, 0.151922, 0.172199, 0.370897, 0.370897, 0.370303]"
C(=Cc1ccccn1)c1ccc(-n2ccnc2[C@H]2CCCCO2)cc1,"[-0.111501, -0.17477, 0.262843, -0.182114, -0.031659, -0.153734, 0.109347, -0.464533, 0.090135, -0.116067, -0.164432, 0.167498, -0.049461, -0.11106, -0.034704, -0.544198, 0.242726, 0.129204, -0.19181, -0.106168, -0.172025, 0.077934, -0.362427, -0.164432, -0.116067, 0.117331, 0.112087, 0.134832, 0.121564, 0.125964, 0.090181, 0.123341, 0.133202, 0.15161, 0.130313, 0.053408, 0.088998, 0.088998, 0.076703, 0.076703, 0.085904, 0.085904, 0.058943, 0.058943, 0.133202, 0.123341]"
CC1([NH3+])C=CN(C2OC(CO)C(O)C2O)C(=O)N1,"[-0.458016, 0.506207, -0.558382, -0.33803, 0.062521, -0.239564, 0.23846, -0.347427, 0.125688, 0.054338, -0.621274, 0.125688, -0.61553, 0.119439, -0.621157, 0.674626, -0.702067, -0.513823, 0.150952, 0.150952, 0.150952, 0.406477, 0.406477, 0.406477, 0.160076, 0.113865, 0.07554, 0.067755, 0.072169, 0.072169, 0.427627, 0.067755, 0.447058, 0.087863, 0.448555, 0.395585]"
ICC1SC(Nc2cc(F)ccc2)=NC1,"[-0.151169, -0.164437, 0.035542, -0.177201, 0.375182, -0.414793, 0.273552, -0.34068, 0.315107, -0.170115, -0.266931, -0.037322, -0.237421, -0.527661, 0.022088, 0.138501, 0.141285, 0.095452, 0.362396, 0.167435, 0.143598, 0.113333, 0.121354, 0.092571, 0.090333]"
COc1ccc2c(c1OC)CC(C(=O)[O-])CC2[NH3+],"[-0.129206, -0.211061, 0.160094, -0.230265, -0.139262, -0.042161, -0.000789, 0.082992, -0.267116, -0.126886, -0.16669, -0.105423, 0.720717, -0.821625, -0.85459, -0.203965, 0.172583, -0.474329, 0.107743, 0.107743, 0.107743, 0.132434, 0.135299, 0.098852, 0.098852, 0.098852, 0.094837, 0.094837, 0.082707, 0.101714, 0.101714, 0.086237, 0.395807, 0.395807, 0.395807]"
Fc1cccc(Cl)c1-c1cc(C[NH+]2CC[NH2+]CC2)on1,"[-0.144833, 0.287024, -0.238441, -0.022415, -0.18645, 0.146089, -0.10967, -0.144269, 0.213735, -0.307177, 0.23468, -0.149805, 0.005951, -0.087093, -0.035257, -0.184465, -0.035257, -0.087093, -0.059071, -0.305645, 0.159528, 0.125706, 0.145398, 0.208187, 0.172159, 0.172159, 0.340228, 0.148248, 0.148248, 0.137908, 0.137908, 0.370737, 0.370737, 0.137908, 0.137908, 0.148248, 0.148248]"
O=C(NCC1(C(=O)[O-])CCC1)c1ccc(-c2ccccc2)cc1,"[-0.689069, 0.553708, -0.382676, -0.000622, -0.004517, 0.693091, -0.82183, -0.842067, -0.176014, -0.131291, -0.17591, -0.05342, -0.10756, -0.135123, 0.06637, 0.056998, -0.144079, -0.095359, -0.109978, -0.094344, -0.14425, -0.132076, -0.109092, 0.332474, 0.083005, 0.077418, 0.074289, 0.082162, 0.070083, 0.076832, 0.090965, 0.084761, 0.113812, 0.116099, 0.108094, 0.108296, 0.107402, 0.10854, 0.108467, 0.116374, 0.120038]"
CCc1cnc(NC(=O)N2CC[NH+](Cc3nc(C)c(C)o3)CC2)s1,"[-0.321403, -0.099168, 0.009067, -0.043453, -0.48121, 0.359061, -0.44688, 0.667992, -0.679449, -0.224427, -0.042708, -0.064116, 0.007338, -0.164478, 0.362083, -0.524318, 0.14743, -0.366481, 0.195969, -0.396254, -0.219531, -0.073684, -0.05973, -0.0272, 0.103491, 0.100268, 0.10716, 0.099131, 0.087862, 0.127888, 0.359816, 0.102363, 0.115765, 0.123244, 0.136894, 0.325126, 0.172472, 0.176113, 0.13283, 0.129345, 0.126954, 0.138743, 0.144437, 0.144634, 0.143562, 0.140991, 0.106393, 0.140071]"
O=C(OC)[C@@H]1[C@@]23C(=C)C(=O)C[C@@H]2[C@H](C(C)(C)C3)CC1,"[-0.632881, 0.620429, -0.219805, -0.133896, -0.172486, 0.085122, -0.047796, -0.247694, 0.512084, -0.582455, -0.306141, -0.026398, -0.062809, 0.21628, -0.390084, -0.390084, -0.238802, -0.146471, -0.136086, 0.115278, 0.115278, 0.115278, 0.095742, 0.143056, 0.143056, 0.138099, 0.138099, 0.069942, 0.069451, 0.10838, 0.10838, 0.10838, 0.10838, 0.10838, 0.10838, 0.092865, 0.092865, 0.076975, 0.076975, 0.083368, 0.083368]"
NS(=O)(=O)c1cccc(Cl)c1Br,"[-0.830612, 1.304231, -0.677254, -0.677254, -0.146488, -0.064239, -0.057681, -0.103489, 0.112496, -0.097364, 0.056097, -0.072815, 0.412938, 0.412938, 0.137314, 0.135767, 0.155416]"
N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,"[-0.548636, 0.338005, -0.118826, 0.160029, -0.482824, 0.551547, -0.367306, -0.016445, 0.017288, -0.104303, -0.16335, 0.173009, -0.131387, -0.228693, 0.12756, -0.103, -0.482824, 0.160029, 0.130004, 0.352388, 0.085459, 0.085459, 0.136187, 0.138653, 0.161971, 0.130004]"
O=C1N(C)[C@H](C#Cc2cc3c(occ3)cc2)C[C@@H]1C[NH+]1CCCCC1,"[-0.664622, 0.511167, -0.122577, -0.212087, 0.172497, -0.160518, -0.122794, 0.10874, -0.16208, 0.014953, 0.201379, -0.191979, 0.056762, -0.256431, -0.194115, -0.130866, -0.209372, -0.129032, -0.05121, -0.010866, -0.034453, -0.146964, -0.129571, -0.147404, -0.043036, 0.120224, 0.109407, 0.120834, 0.091493, 0.130771, 0.139591, 0.163473, 0.147453, 0.12556, 0.109151, 0.108747, 0.143447, 0.122237, 0.106309, 0.330763, 0.113127, 0.112188, 0.084178, 0.091781, 0.08535, 0.081082, 0.084213, 0.095247, 0.126046, 0.111809]"
Cc1cccc(C(C)n2cc(-c3ccc(C)c4ncccc34)nn2)n1,"[-0.411344, 0.329357, -0.212436, -0.01524, -0.205876, 0.20966, 0.071047, -0.37207, 0.150711, -0.143187, 0.115152, 0.004655, -0.126768, -0.146962, 0.09902, -0.369275, 0.149918, -0.418988, 0.119858, -0.14869, -0.072038, -0.003337, -0.338053, -0.20261, -0.446881, 0.129975, 0.129975, 0.129975, 0.13319, 0.117388, 0.124513, 0.131134, 0.119216, 0.119216, 0.119216, 0.192547, 0.121912, 0.120667, 0.11885, 0.11885, 0.11885, 0.088678, 0.131953, 0.118274]"
Cc1cn2nnc(C(=O)NC3CCc4ccccc43)c2c([O-])n1,"[-0.4002, 0.317573, -0.244632, 0.241227, -0.245252, -0.313286, 0.00289, 0.568145, -0.703037, -0.405384, 0.146933, -0.175998, -0.15616, 0.073206, -0.159092, -0.105164, -0.112893, -0.140007, -0.006162, -0.062327, 0.526837, -0.731087, -0.671675, 0.13177, 0.13177, 0.13177, 0.152746, 0.357702, 0.066067, 0.087187, 0.087187, 0.086165, 0.086165, 0.111639, 0.106072, 0.106115, 0.113192]"
COC(=O)c1nc2ccccc2c(C2OCCO2)c1F,"[-0.124363, -0.25831, 0.589287, -0.576141, 0.012733, -0.358717, 0.19581, -0.151817, -0.073848, -0.065427, -0.132221, 0.045542, -0.115378, 0.354657, -0.359208, 0.039699, 0.039699, -0.359208, 0.225528, -0.125748, 0.117621, 0.117621, 0.117621, 0.126671, 0.118009, 0.12325, 0.110551, 0.037628, 0.082114, 0.082114, 0.082114, 0.082114]"
CC(=O)N1CCOCC1C(=O)NC1CC(C)OC(C)C1,"[-0.480679, 0.609708, -0.702962, -0.182983, -0.054491, 0.049033, -0.32645, 0.025331, -0.046411, 0.526039, -0.650676, -0.42449, 0.186789, -0.26948, 0.252539, -0.400852, -0.396208, 0.25329, -0.401948, -0.264707, 0.158163, 0.155759, 0.162687, 0.109187, 0.079621, 0.066164, 0.076853, 0.073287, 0.107567, 0.111853, 0.348869, 0.053504, 0.101863, 0.103498, 0.032428, 0.11776, 0.123346, 0.115882, 0.032745, 0.118077, 0.123393, 0.11589, 0.106257, 0.104958]"
Cc1nc(C)c(C2C([NH3+])CCC[NH+]2Cc2ccccc2)o1,"[-0.456971, 0.502216, -0.572698, 0.221794, -0.384433, 0.020812, -0.006403, 0.157955, -0.47652, -0.209979, -0.132028, -0.041547, -0.03035, -0.104517, 0.066005, -0.140206, -0.09122, -0.094687, -0.093359, -0.14764, -0.209428, 0.163327, 0.164445, 0.164926, 0.142195, 0.139357, 0.139676, 0.155343, 0.119941, 0.399979, 0.409312, 0.399576, 0.123605, 0.11868, 0.090032, 0.101626, 0.115904, 0.107007, 0.316288, 0.142594, 0.127104, 0.118692, 0.108269, 0.109892, 0.110542, 0.134891]"
CC1C=CC(CO)C2C(=O)C(Cc3ccccc3)C(=O)C12,"[-0.36243, 0.080705, -0.149362, -0.156751, -0.005528, 0.100343, -0.631015, -0.162285, 0.509436, -0.510388, -0.231675, -0.15441, 0.104073, -0.162127, -0.095756, -0.116263, -0.095756, -0.162127, 0.497322, -0.494518, -0.157859, 0.10685, 0.10685, 0.10685, 0.067564, 0.10383, 0.096789, 0.077999, 0.051201, 0.051201, 0.436806, 0.132936, 0.163222, 0.0962, 0.0962, 0.107459, 0.105556, 0.103424, 0.105556, 0.107459, 0.132417]"
COC(=O)N(C)c1cc(C(F)(F)F)cc(Cl)n1,"[-0.123032, -0.264468, 0.695967, -0.653262, -0.165388, -0.222846, 0.377831, -0.239315, -0.028555, 0.763087, -0.247706, -0.247706, -0.247706, -0.23317, 0.327568, -0.123143, -0.424923, 0.113194, 0.113194, 0.113194, 0.128326, 0.128326, 0.128326, 0.158134, 0.174074]"
O=C(NC1CC1)C1OC(CC[NH+]2CCOCC2)CCC1O,"[-0.671419, 0.53624, -0.418446, 0.150436, -0.262374, -0.262374, -0.007299, -0.344906, 0.212262, -0.223778, -0.035738, -0.001184, -0.091381, 0.035759, -0.337716, 0.035759, -0.091381, -0.200735, -0.19439, 0.221479, -0.63139, 0.347111, 0.07831, 0.123059, 0.123059, 0.123059, 0.123059, 0.088839, 0.049533, 0.104795, 0.104795, 0.115583, 0.115583, 0.333836, 0.132875, 0.132875, 0.089816, 0.089816, 0.089816, 0.089816, 0.132875, 0.132875, 0.094405, 0.094405, 0.097449, 0.097449, 0.06213, 0.415356]"
CC[N@@H+](CC=C(C)C)CC(=O)Nc1ccc2c(c1)OCCO2,"[-0.361169, 0.017249, 0.003821, -0.028461, -0.255158, 0.223604, -0.387846, -0.387846, -0.209074, 0.57099, -0.595587, -0.411114, 0.237829, -0.209435, -0.181027, 0.129583, 0.161182, -0.306302, -0.267555, 0.017561, 0.018482, -0.27634, 0.126651, 0.126651, 0.126651, 0.095104, 0.095104, 0.323837, 0.117454, 0.117454, 0.114845, 0.122465, 0.122465, 0.122465, 0.122465, 0.122465, 0.122465, 0.170402, 0.170402, 0.376913, 0.119673, 0.13867, 0.162053, 0.094991, 0.094991, 0.094991, 0.094991]"
[NH2+]=C(N(c1ccc(/C=C2/c3c(cccc3)C=C2)cc1)C)N,"[-0.688453, 0.627233, -0.186455, 0.154758, -0.162896, -0.126133, 0.10957, -0.129361, 0.040906, 0.000649, 0.053681, -0.15214, -0.106569, -0.112892, -0.130667, -0.141915, -0.168561, -0.122181, -0.161272, -0.223411, -0.689663, 0.411754, 0.398501, 0.140017, 0.12298, 0.124714, 0.114685, 0.105485, 0.101994, 0.110302, 0.129884, 0.118649, 0.118809, 0.134388, 0.136943, 0.135246, 0.115197, 0.383543, 0.412681]"
Cc1nc2ccccc2c2c(NC(=O)C3CCCO3)c3ccccc3n12,"[-0.439338, 0.450232, -0.554613, 0.207535, -0.171198, -0.081155, -0.104218, -0.119985, -0.0203, 0.043305, 0.066869, -0.40403, 0.523269, -0.62398, 0.080134, -0.176251, -0.151543, 0.076657, -0.368069, -0.062073, -0.122165, -0.105338, -0.105151, -0.181523, 0.126246, -0.099965, 0.159062, 0.158108, 0.146943, 0.11936, 0.112782, 0.114062, 0.117716, 0.352189, 0.096829, 0.095348, 0.096765, 0.08585, 0.089721, 0.071219, 0.046644, 0.109602, 0.106881, 0.109856, 0.127708]"
CC(C)C(O)C(C)(C)CNC(=O)NC1CC=CCC1,"[-0.364678, 0.068319, -0.364678, 0.167307, -0.64232, 0.141893, -0.388471, -0.388471, -0.017838, -0.460781, 0.698596, -0.73721, -0.538141, 0.184822, -0.171083, -0.129995, -0.136541, -0.108051, -0.183993, 0.105825, 0.105825, 0.105825, 0.050349, 0.105825, 0.105825, 0.105825, 0.043386, 0.411706, 0.114429, 0.114429, 0.114429, 0.114429, 0.114429, 0.114429, 0.061623, 0.061623, 0.33291, 0.342051, 0.05129, 0.091347, 0.091347, 0.092868, 0.09295, 0.080734, 0.080734, 0.082435, 0.082435]"
CCn1c(Nc2nc3ccccc3n2CC(N)=O)nc2ccccc12,"[-0.35346, 0.036612, -0.118089, 0.464249, -0.467778, 0.457777, -0.584974, 0.153215, -0.174588, -0.118792, -0.112997, -0.188659, 0.084914, -0.110127, -0.169541, 0.632638, -0.672962, -0.657875, -0.621701, 0.159644, -0.168356, -0.118792, -0.108978, -0.17811, 0.086666, 0.116182, 0.116182, 0.116182, 0.081476, 0.081476, 0.312396, 0.124287, 0.107878, 0.109257, 0.13356, 0.145712, 0.145712, 0.396969, 0.396969, 0.124287, 0.107878, 0.109257, 0.124408]"
CC(c1nc2ccccc2o1)n1nnc2ccccc12,"[-0.368025, 0.050017, 0.375133, -0.492955, 0.132795, -0.150571, -0.107038, -0.085359, -0.187177, 0.180208, -0.220605, 0.062825, -0.121911, -0.339496, 0.124906, -0.138395, -0.102852, -0.075226, -0.164543, 0.073906, 0.129426, 0.129426, 0.129426, 0.149737, 0.133406, 0.112461, 0.113595, 0.145153, 0.135747, 0.117424, 0.119459, 0.139103]"
CS(=O)(=O)c1ccc(C(=O)[O-])cc1Br,"[-0.5592, 1.22832, -0.697354, -0.697354, -0.149494, -0.079295, -0.079578, -0.012044, 0.694269, -0.810968, -0.806023, -0.132048, 0.115222, -0.095292, 0.224076, 0.224076, 0.224076, 0.149363, 0.122883, 0.136365]"
CCC1(C(=O)[O-])CC(C(=O)NCCO)C(c2ccc(F)cc2)[NH+]1C,"[-0.313392, -0.142256, 0.085599, 0.654243, -0.771236, -0.784198, -0.20369, -0.155706, 0.564496, -0.650084, -0.395977, -0.016125, 0.102084, -0.642726, 0.059428, 0.017852, -0.099793, -0.228682, 0.307613, -0.169141, -0.232344, -0.098832, -0.027943, -0.2324, 0.104439, 0.105693, 0.119294, 0.099392, 0.090993, 0.111863, 0.10999, 0.13275, 0.354104, 0.083212, 0.079791, 0.070978, 0.048325, 0.443188, 0.090845, 0.131427, 0.15277, 0.152665, 0.130536, 0.33307, 0.150644, 0.140606, 0.136634]"
N#CCC1(COC(=O)C2COc3ccccc32)CC1,"[-0.561816, 0.406827, -0.236529, 0.133238, 0.015745, -0.258888, 0.629869, -0.594863, -0.172351, 0.056343, -0.290517, 0.221539, -0.225465, -0.080004, -0.143841, -0.119608, -0.033857, -0.266176, -0.266176, 0.160395, 0.160395, 0.088668, 0.088668, 0.152073, 0.088914, 0.088914, 0.135252, 0.110171, 0.107189, 0.115398, 0.122623, 0.122623, 0.122623, 0.122623]"
O=C([O-])c1nnsc1CSc1ccccc1,"[-0.82176, 0.69075, -0.772566, -0.035548, -0.145584, -0.221574, 0.173132, 0.052797, -0.178212, -0.127879, 0.051077, -0.131549, -0.087018, -0.088862, -0.087018, -0.131549, 0.145353, 0.145353, 0.117434, 0.113933, 0.107918, 0.113933, 0.117434]"
O=C(CCOCC1CCCO1)Nc1nnc2ccccn12,"[-0.648272, 0.649566, -0.314863, 0.092359, -0.317769, -0.019588, 0.188305, -0.188904, -0.153128, 0.081985, -0.395352, -0.475045, 0.397655, -0.386824, -0.412895, 0.300211, -0.182978, -0.045231, -0.147664, 0.019204, -0.06514, 0.141296, 0.141296, 0.059589, 0.059589, 0.069563, 0.069563, 0.046905, 0.090238, 0.090238, 0.08426, 0.08426, 0.05347, 0.05347, 0.3849, 0.159362, 0.13407, 0.146596, 0.155704]"
NS(=O)(=O)c1cc2c(cc1Cl)C(O)NC2=O,"[-0.824013, 1.280475, -0.651955, -0.651955, -0.181472, -0.049094, -0.085084, 0.04018, -0.167078, 0.171528, -0.078151, 0.357484, -0.631103, -0.489163, 0.569744, -0.668276, 0.409174, 0.409174, 0.140264, 0.168289, 0.076223, 0.454158, 0.400648]"
CC1(c2nc(C[NH3+])cs2)CCC(C(=O)[O-])C1(C)C,"[-0.381267, 0.083523, 0.173415, -0.40479, 0.177927, -0.000328, -0.414659, -0.282816, 0.049913, -0.167791, -0.123785, -0.160586, 0.717096, -0.798148, -0.874717, 0.185856, -0.386587, -0.386587, 0.115406, 0.115406, 0.115406, 0.120789, 0.120789, 0.38899, 0.38899, 0.38899, 0.188542, 0.079035, 0.079035, 0.076047, 0.076047, 0.077086, 0.110629, 0.110629, 0.110629, 0.110629, 0.110629, 0.110629]"
O=C(NC1N=CC[NH+]1Cc1ccccc1)c1ccc2[nH]cnc2c1,"[-0.62176, 0.579696, -0.467851, 0.360015, -0.432299, 0.18505, -0.104428, -0.053734, -0.100495, 0.065032, -0.148444, -0.093273, -0.098611, -0.093273, -0.148444, -0.074018, -0.116786, -0.171804, 0.154324, -0.299783, 0.219374, -0.572425, 0.151164, -0.164791, 0.36434, 0.122102, 0.149673, 0.156957, 0.156957, 0.327896, 0.127268, 0.127268, 0.126703, 0.109465, 0.109523, 0.109465, 0.126703, 0.124238, 0.13906, 0.394175, 0.140237, 0.135536]"
CC[N@H+](CC=C(C)C)Cc1nc2ccccc2c(=O)[nH]1,"[-0.359412, 0.012753, -0.001067, -0.030563, -0.256867, 0.226118, -0.388692, -0.388692, -0.168068, 0.407907, -0.511042, 0.242417, -0.167323, -0.048781, -0.093668, -0.072487, -0.146306, 0.581742, -0.651985, -0.404643, 0.125212, 0.125212, 0.125212, 0.101824, 0.101824, 0.320498, 0.123999, 0.123999, 0.116942, 0.123665, 0.123665, 0.123665, 0.123665, 0.123665, 0.123665, 0.165786, 0.165786, 0.133612, 0.122461, 0.120507, 0.115223, 0.388572]"
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1O[C@@H]1C(=O)N,"[-0.687877, 0.559042, -0.421745, 0.181802, -0.139149, -0.213564, 0.270231, -0.276926, 0.253291, -0.206809, -0.073954, -0.119764, -0.073954, -0.206809, -0.213564, -0.139149, -0.008366, -0.28072, -0.032749, 0.621819, -0.718372, -0.667182, 0.385952, 0.132217, 0.131741, 0.140296, 0.110353, 0.109389, 0.110353, 0.140296, 0.131741, 0.132217, 0.1454, 0.146631, 0.388941, 0.388941]"
S(c1c(C(=O)NCCC(=O)N)cccc1)C(=O)NC(C)(C)C,"[-0.19683, 0.060093, -0.080094, 0.548215, -0.679319, -0.388584, 0.051903, -0.307747, 0.679224, -0.750677, -0.710541, -0.112335, -0.083809, -0.084338, -0.124481, 0.54239, -0.58389, -0.446419, 0.41563, -0.416489, -0.416489, -0.416489, 0.358101, 0.085346, 0.085346, 0.125128, 0.125128, 0.396612, 0.396612, 0.128884, 0.113698, 0.117895, 0.124916, 0.356161, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806, 0.120806]"
O=C(N(NC(=O)NN(C(=O)c1ccccc1)C)C)c1ccccc1,"[-0.605443, 0.488819, -0.001302, -0.392384, 0.646809, -0.610691, -0.408207, -0.00078, 0.485458, -0.600074, -0.04398, -0.117846, -0.084443, -0.093419, -0.08728, -0.11773, -0.250027, -0.253503, -0.043692, -0.115645, -0.087279, -0.092018, -0.088704, -0.113779, 0.357393, 0.353156, 0.120777, 0.113915, 0.110259, 0.115393, 0.12329, 0.124124, 0.109848, 0.118713, 0.112034, 0.124348, 0.1186, 0.122826, 0.114875, 0.112905, 0.115389, 0.119292]"
O=C1c2c3c(ccc2C)C(CCO)=COC3=C(C)C1=O,"[-0.477582, 0.363315, -0.114512, -0.057266, 0.059485, -0.084074, -0.135738, 0.205904, -0.387404, -0.015682, -0.193238, 0.131878, -0.642552, 0.018635, -0.102337, 0.221207, -0.124651, -0.32853, 0.317082, -0.579286, 0.135833, 0.133173, 0.133449, 0.133449, 0.133449, 0.102404, 0.102404, 0.053735, 0.053735, 0.440718, 0.143899, 0.119697, 0.119697, 0.119697]"
CC(=O)NC1CCc2c(C)c(F)cc(N)c2C1=O,"[-0.490272, 0.671278, -0.752778, -0.429593, 0.057694, -0.17874, -0.164791, 0.088214, -0.067318, -0.347697, 0.282792, -0.150675, -0.394836, 0.354953, -0.627658, -0.2575, 0.416636, -0.539703, 0.161256, 0.161256, 0.161256, 0.329799, 0.09544, 0.094183, 0.094183, 0.100182, 0.100182, 0.117376, 0.117376, 0.117376, 0.169558, 0.355286, 0.355286]"
[O-]C(=O)c1ccc(NCC2=NC3C(=O)NC(=O)NC3N2)cc1,"[-0.840992, 0.692992, -0.841254, -0.120374, -0.082414, -0.216665, 0.24697, -0.401825, -0.069002, 0.428351, -0.53405, -0.060232, 0.603424, -0.601164, -0.520685, 0.731957, -0.709908, -0.515863, 0.28072, -0.493553, -0.229638, -0.075896, 0.104181, 0.131394, 0.292831, 0.098364, 0.102828, 0.136, 0.409936, 0.407729, 0.050017, 0.369122, 0.121262, 0.105435]"
Cn1c(-c2ccc3c(c2)OCCO3)ccc(N)c1=O,"[-0.221307, -0.028295, 0.125811, 0.028672, -0.145186, -0.191016, 0.147898, 0.151655, -0.233581, -0.270274, 0.015401, 0.022603, -0.270471, -0.224775, -0.164118, 0.128662, -0.697946, 0.407314, -0.702785, 0.12306, 0.12306, 0.12306, 0.118874, 0.137724, 0.143696, 0.095123, 0.095123, 0.095123, 0.095123, 0.137228, 0.141338, 0.3466, 0.3466]"
CN(c1ccccc1)S(=O)(=O)C=Cc1ccccc1,"[-0.209397, -0.294234, 0.183295, -0.181322, -0.083082, -0.118206, -0.085225, -0.178437, 1.196722, -0.635243, -0.654879, -0.343935, 0.010661, 0.077438, -0.128246, -0.09593, -0.083712, -0.094117, -0.130234, 0.116598, 0.116598, 0.116598, 0.123647, 0.110253, 0.108652, 0.110253, 0.123647, 0.197705, 0.137194, 0.124102, 0.112764, 0.113205, 0.112764, 0.124102]"
COc1ccc(F)c(F)c1-c1nc(C[NH3+])cs1,"[-0.130169, -0.216191, 0.246373, -0.225602, -0.165593, 0.148976, -0.140673, 0.165898, -0.119685, -0.18972, 0.189133, -0.41677, 0.194853, -0.001666, -0.423549, -0.273228, 0.087917, 0.110536, 0.110536, 0.110536, 0.144916, 0.164953, 0.12234, 0.12234, 0.395156, 0.395156, 0.395156, 0.198072]"
CC1CC(C)C[NH+](C2(C[NH3+])CC[NH+](C3CC3)C2)C1,"[-0.363625, 0.069059, -0.207386, 0.069059, -0.363625, -0.091583, -0.063034, 0.188526, -0.066976, -0.425266, -0.265959, -0.053298, 0.045297, 0.046987, -0.249941, -0.249941, -0.169517, -0.091583, 0.111663, 0.111663, 0.111663, 0.061357, 0.090149, 0.090149, 0.061357, 0.111663, 0.111663, 0.111663, 0.129284, 0.129284, 0.332533, 0.148675, 0.148675, 0.401262, 0.401262, 0.401262, 0.154501, 0.154501, 0.135541, 0.135541, 0.333589, 0.130507, 0.137703, 0.137703, 0.137703, 0.137703, 0.162005, 0.162005, 0.129284, 0.129284]"
CC1=NC2(O)c3ccccc3-c3ccccc3C2(O)C1C,"[-0.418078, 0.377551, -0.574206, 0.361135, -0.627947, -0.033782, -0.113672, -0.099121, -0.09121, -0.142261, 0.029026, 0.020237, -0.135167, -0.099992, -0.09879, -0.120497, -0.017714, 0.195048, -0.60908, -0.080163, -0.340275, 0.143882, 0.143882, 0.143882, 0.433522, 0.099237, 0.110753, 0.109356, 0.116796, 0.113213, 0.109356, 0.108591, 0.110548, 0.433096, 0.09915, 0.114565, 0.114565, 0.114565]"
S1SC(CO)=CC=C1COC(=O)Nc1c(O)cccc1,"[-0.062376, -0.067559, 0.025401, 0.099141, -0.622306, -0.144661, -0.121435, 0.024302, 0.036884, -0.324409, 0.745502, -0.65249, -0.437141, 0.128618, 0.239008, -0.523779, -0.2519, -0.098825, -0.131777, -0.192884, 0.066293, 0.070599, 0.443895, 0.137091, 0.136224, 0.088663, 0.096601, 0.355881, 0.46145, 0.14221, 0.107827, 0.106884, 0.119069]"
CC(C)(C)OC(=O)N1CCC(C2CNC2=O)CC1,"[-0.429668, 0.450724, -0.429668, -0.429668, -0.358757, 0.690356, -0.68353, -0.227696, -0.01568, -0.183228, 0.02688, -0.16105, -0.024146, -0.420039, 0.562449, -0.67878, -0.183228, -0.01568, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.124969, 0.077105, 0.077105, 0.088429, 0.088429, 0.059639, 0.109969, 0.08672, 0.08672, 0.380506, 0.088429, 0.088429, 0.077105, 0.077105]"
Brc1c2sc(C(=O)N)c(N)c2c(Cl)cc1,"[-0.098566, 0.059102, -0.011538, 0.011798, -0.310367, 0.622105, -0.716927, -0.708621, 0.304292, -0.609569, -0.08211, 0.132744, -0.086477, -0.159067, -0.099837, 0.38392, 0.38392, 0.345713, 0.345713, 0.146153, 0.147623]"
CCN(CC)C(=O)C1CC(c2ccco2)NS(=O)(=O)N1C,"[-0.354625, 0.016139, -0.140432, 0.016139, -0.354625, 0.471747, -0.64634, 0.009794, -0.237012, 0.126671, 0.159545, -0.234305, -0.207837, 0.01655, -0.157015, -0.579088, 1.290694, -0.641649, -0.641649, -0.306423, -0.217409, 0.116029, 0.116029, 0.116029, 0.083243, 0.083243, 0.083243, 0.083243, 0.116029, 0.116029, 0.116029, 0.077152, 0.111104, 0.111104, 0.076763, 0.163801, 0.149912, 0.135204, 0.384331, 0.124204, 0.124204, 0.124204]"
O=C(CC1C=CCC1)NC(Cc1nccn1C(F)F)c1ccccc1,"[-0.677989, 0.608618, -0.317487, 0.074251, -0.174834, -0.120459, -0.112995, -0.154298, -0.450391, 0.15119, -0.297965, 0.345753, -0.54267, -0.024292, -0.095618, -0.173909, 0.518538, -0.222607, -0.222607, 0.043774, -0.143323, -0.08987, -0.107122, -0.08987, -0.143323, 0.1213, 0.1213, 0.051835, 0.112373, 0.104308, 0.075683, 0.075683, 0.075764, 0.075764, 0.332112, 0.069019, 0.138364, 0.138364, 0.132108, 0.153904, 0.095263, 0.116434, 0.104868, 0.10376, 0.104868, 0.116434]"
CC1(C(C(=O)[O-])c2cccc(Br)c2)CC1,"[-0.378474, 0.201757, -0.205516, 0.710715, -0.773673, -0.861639, 0.131646, -0.158841, -0.068519, -0.164263, 0.123365, -0.15951, -0.195656, -0.274981, -0.274981, 0.108723, 0.108723, 0.108723, 0.090048, 0.115191, 0.111818, 0.127692, 0.122189, 0.113865, 0.113865, 0.113865, 0.113865]"
O=C(C[C@@H]1c2c(ccc(C#N)c2)OC(C)(C)[C@H]1O)C,"[-0.56845, 0.617275, -0.321584, -0.021689, -0.040303, 0.244589, -0.206392, -0.089148, 0.000699, 0.332621, -0.558907, -0.128529, -0.28105, 0.319284, -0.42828, -0.42828, 0.126782, -0.619488, -0.49165, 0.137769, 0.137769, 0.084293, 0.148661, 0.131774, 0.145003, 0.132672, 0.132672, 0.132672, 0.132672, 0.132672, 0.132672, 0.060214, 0.431078, 0.156635, 0.156635, 0.156635]"
CC[NH+](Cc1ccccc1Cl)Cn1nc(C)c2c(C)onc2c1=O,"[-0.362282, 0.013351, -0.044889, -0.089602, 0.009373, -0.124422, -0.096798, -0.063248, -0.155292, 0.10324, -0.108626, 0.016471, -0.018874, -0.316583, 0.298275, -0.405171, -0.191921, 0.338589, -0.432641, -0.041394, -0.243242, 0.057267, 0.442374, -0.549328, 0.132547, 0.132547, 0.132547, 0.117181, 0.117181, 0.291459, 0.130467, 0.130467, 0.137856, 0.118413, 0.121931, 0.140401, 0.160384, 0.160384, 0.145728, 0.145728, 0.145728, 0.168142, 0.168142, 0.168142]"
O=C(CC1COC2(CC[NH+](Cc3ccsc3)CC2)C1)N1CCCC1,"[-0.689651, 0.537603, -0.300359, 0.035211, 0.043204, -0.390785, 0.316961, -0.253524, -0.039185, 0.0409, -0.103472, 0.05602, -0.175579, -0.187841, 0.102594, -0.245585, -0.039185, -0.253524, -0.255501, -0.161871, -0.012586, -0.130213, -0.130213, -0.012586, 0.123216, 0.123216, 0.065328, 0.060665, 0.060665, 0.114698, 0.114698, 0.113161, 0.113161, 0.313548, 0.137474, 0.137474, 0.151614, 0.164536, 0.180673, 0.113161, 0.113161, 0.114698, 0.114698, 0.105645, 0.105645, 0.070672, 0.070672, 0.081337, 0.081337, 0.081337, 0.081337, 0.070672, 0.070672]"
S1(=O)(=O)[C@H](OC=O)C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H](OC)[C@@H]12,"[1.055392, -0.591585, -0.604393, -0.005266, -0.25432, 0.494081, -0.512411, 0.018301, -0.366152, 0.011837, 0.418909, -0.478199, 0.160566, -0.37414, -0.387761, -0.372679, -0.160831, 0.476276, -0.483276, 0.056577, -0.23726, -0.138458, -0.135001, 0.172452, 0.126242, 0.132591, 0.144973, 0.131472, 0.115478, 0.12686, 0.11335, 0.115329, 0.128387, 0.111362, 0.118215, 0.127445, 0.112681, 0.141513, 0.111677, 0.104015, 0.101121, 0.174628]"
O=C1C([O-])=Nc2c(I)cc(C(F)(F)F)cc21,"[-0.47629, 0.376713, 0.484596, -0.64124, -0.716416, 0.261396, -0.034233, -0.093254, -0.062783, -0.183055, 0.765472, -0.261682, -0.264826, -0.251328, -0.038443, -0.143515, 0.147356, 0.131531]"
COc1cccc(OC)c1-c1cc(CC#N)c(=O)[nH]n1,"[-0.126027, -0.220063, 0.252897, -0.278902, -0.029289, -0.278902, 0.252897, -0.220063, -0.126027, -0.230889, 0.205541, -0.150087, 0.015231, -0.212276, 0.387622, -0.546534, 0.48726, -0.683256, -0.163016, -0.252309, 0.106109, 0.106109, 0.106109, 0.129334, 0.116052, 0.129334, 0.106109, 0.106109, 0.106109, 0.172034, 0.180228, 0.180228, 0.372321]"
CCC(CC(=O)NCc1ccc(Cl)cc1Cl)n1ccnc1,"[-0.324084, -0.136655, 0.135404, -0.339088, 0.621695, -0.696899, -0.422519, -0.005858, 0.00941, -0.100449, -0.165219, 0.172168, -0.131338, -0.227166, 0.12661, -0.105617, -0.008154, -0.11849, -0.043205, -0.546315, 0.107207, 0.103642, 0.103642, 0.103642, 0.086424, 0.086424, 0.077464, 0.14314, 0.14314, 0.339196, 0.083356, 0.083356, 0.134227, 0.138047, 0.160953, 0.150891, 0.125251, 0.135765]"
Fc1ccc(-n2ccnc2Br)c(F)c1F,"[-0.124704, 0.209489, -0.206507, -0.120196, 0.042657, -0.03302, -0.099452, -0.009692, -0.512251, 0.262692, -0.046092, 0.138967, -0.103412, 0.071353, -0.101501, 0.175288, 0.154206, 0.167254, 0.134921]"
CC1CNC(C(O)(C2=NC(C)CN2)C2=NCC(C)N2)=N1,"[-0.383476, 0.208994, -0.023272, -0.423715, 0.33473, 0.126249, -0.577055, 0.33473, -0.561241, 0.208994, -0.383476, -0.023272, -0.423715, 0.33473, -0.567022, -0.024452, 0.208088, -0.395432, -0.419422, -0.561241, 0.115585, 0.115585, 0.115585, 0.053513, 0.078311, 0.078311, 0.284176, 0.428464, 0.053513, 0.115585, 0.115585, 0.115585, 0.078311, 0.078311, 0.284176, 0.084334, 0.084334, 0.050532, 0.115127, 0.115127, 0.115127, 0.335097]"
Cn1c2c(c(=O)n(C)c1=O)CS(=O)c1ccccc1N2,"[-0.230731, -0.141565, 0.325683, -0.266647, 0.507564, -0.629904, -0.170451, -0.201884, 0.600583, -0.650143, -0.245217, 0.597521, -0.71383, -0.148122, -0.08797, -0.112411, -0.062472, -0.196537, 0.22129, -0.352431, 0.139041, 0.139041, 0.139041, 0.123694, 0.123694, 0.123694, 0.155505, 0.155505, 0.120849, 0.121081, 0.116684, 0.156088, 0.343756]"
CC(C)(C)OC(=O)NCC1CCC([NH3+])C2(CCCC2)C1,"[-0.424259, 0.45419, -0.440171, -0.4354, -0.349454, 0.753247, -0.729244, -0.476853, 0.011622, -0.003465, -0.150817, -0.188821, 0.136779, -0.470548, 0.089583, -0.189843, -0.112317, -0.118719, -0.190177, -0.211179, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.125204, 0.333189, 0.066879, 0.066879, 0.064574, 0.082921, 0.082921, 0.093196, 0.093196, 0.077183, 0.391682, 0.391682, 0.391682, 0.083469, 0.083469, 0.066753, 0.066753, 0.066753, 0.066753, 0.083469, 0.083469, 0.091068, 0.091068]"
COc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1,"[-0.139978, -0.187857, 0.552462, -0.437096, -0.038011, 0.29521, -0.378707, 0.116754, -0.17833, 0.772967, -0.246692, -0.253731, -0.258341, -0.078239, 0.050094, -0.074848, 0.679935, -0.579638, -0.307866, 0.131095, 0.131095, 0.131095, 0.125367, 0.173261]"
CS(=O)(=O)Nc1cncc(OC2CC2)c1C(N)=O,"[-0.578987, 1.337295, -0.644675, -0.644675, -0.545402, 0.234316, -0.032904, -0.349324, -0.073761, 0.233812, -0.247298, 0.160359, -0.266873, -0.266873, -0.235992, 0.653593, -0.660796, -0.701424, 0.226692, 0.226692, 0.226692, 0.346168, 0.103135, 0.109698, 0.083262, 0.130072, 0.130072, 0.130072, 0.130072, 0.393491, 0.393491]"
CC(C)(C)OC(=O)n1ccnc1I,"[-0.437183, 0.463394, -0.437183, -0.437183, -0.335532, 0.733809, -0.583169, -0.145838, -0.080042, 0.00262, -0.472339, 0.247409, -0.006181, 0.131823, 0.131823, 0.131823, 0.131823, 0.131823, 0.131823, 0.131823, 0.131823, 0.131823, 0.159423, 0.141586]"
O=C(OCC(=O)N1CCc2ccccc2C1)C1Cc2ccccc21,"[-0.601132, 0.644957, -0.260163, -0.084894, 0.512891, -0.644189, -0.15642, -0.035256, -0.191343, 0.057659, -0.153852, -0.106652, -0.108219, -0.148395, 0.024535, -0.060948, -0.158633, -0.195695, 0.064826, -0.151873, -0.103802, -0.109111, -0.141569, 0.027277, 0.126664, 0.126664, 0.097016, 0.097016, 0.100974, 0.100974, 0.110479, 0.107133, 0.107804, 0.114186, 0.095508, 0.095508, 0.141253, 0.108438, 0.108438, 0.11706, 0.103949, 0.106867, 0.114069]"
O=C1CC(c2ccsc2)c2snc(C(=O)[O-])c2N1,"[-0.694842, 0.631425, -0.297593, 0.027495, 0.063213, -0.172581, -0.18955, 0.092339, -0.254373, -0.092277, 0.198877, -0.443034, 0.060715, 0.674141, -0.798602, -0.74294, 0.120024, -0.38486, 0.142911, 0.142911, 0.101759, 0.13396, 0.163172, 0.17116, 0.346548]"
CCC(CC)N(C)S(=O)(=O)c1cccnc1Cl,"[-0.318997, -0.133413, 0.129987, -0.133413, -0.318997, -0.302823, -0.209952, 1.155425, -0.630194, -0.630194, -0.204075, -0.00315, -0.135998, 0.148719, -0.396839, 0.310815, -0.096015, 0.103385, 0.103385, 0.103385, 0.079933, 0.079933, 0.065205, 0.079933, 0.079933, 0.103385, 0.103385, 0.103385, 0.119245, 0.119245, 0.119245, 0.136499, 0.150946, 0.118687]"
Cc1coc(-c2nn3c(C(F)(F)F)nnc3s2)n1,"[-0.388935, 0.238979, -0.033277, -0.134928, 0.315125, 0.083743, -0.208202, 0.120161, 0.015217, 0.749819, -0.236357, -0.236871, -0.224093, -0.232389, -0.30444, 0.186404, 0.149891, -0.459693, 0.14026, 0.139011, 0.141098, 0.179479]"
Nc1oc2ccccc2c(=O)c1C(=O)NCCc1ccccc1,"[-0.619946, 0.528752, -0.220481, 0.250911, -0.207719, -0.053821, -0.116095, -0.073466, -0.146831, 0.438391, -0.597934, -0.430453, 0.576651, -0.676567, -0.399036, 0.042329, -0.199958, 0.108708, -0.162851, -0.096838, -0.11941, -0.096838, -0.162851, 0.385855, 0.385855, 0.150154, 0.119558, 0.117271, 0.110629, 0.307324, 0.068471, 0.068471, 0.093566, 0.093566, 0.110351, 0.104134, 0.105666, 0.104134, 0.110351]"
CC(C)Nc1nc(N2CC(C)NC2=O)nc(=O)[nH]1,"[-0.393547, 0.259315, -0.393547, -0.4137, 0.598775, -0.647436, 0.601492, -0.239953, -0.065752, 0.230456, -0.397495, -0.487775, 0.683391, -0.701946, -0.713512, 0.754275, -0.728309, -0.476197, 0.120059, 0.120059, 0.120059, 0.068036, 0.120059, 0.120059, 0.120059, 0.362934, 0.098008, 0.098008, 0.050874, 0.122128, 0.122128, 0.122128, 0.392164, 0.374702]"
CSC1=NN2CC(C(=O)N3CC[NH+](C)CC3)=C(C)[NH+]=C2N1,"[-0.346961, 0.027922, 0.268948, -0.366379, 0.073718, -0.023294, -0.237955, 0.520787, -0.666123, -0.142365, -0.055928, -0.069432, 0.046634, -0.253652, -0.069432, -0.055928, 0.275965, -0.413151, -0.381324, 0.459772, -0.342762, 0.15785, 0.15785, 0.15785, 0.118336, 0.118336, 0.106803, 0.106803, 0.138907, 0.138907, 0.343866, 0.145198, 0.145198, 0.145198, 0.138907, 0.138907, 0.106803, 0.106803, 0.151411, 0.151411, 0.151411, 0.397916, 0.426267]"
CCOc1ccc2c(c1)sc1nc(=O)[nH]c(=O)n21,"[-0.368683, 0.120978, -0.270806, 0.274532, -0.221104, -0.129659, 0.12746, -0.002769, -0.238273, 0.091808, 0.361072, -0.603733, 0.759782, -0.674174, -0.502699, 0.703575, -0.583296, -0.198942, 0.118137, 0.118137, 0.118137, 0.067985, 0.067985, 0.137922, 0.143356, 0.168499, 0.414775]"
CC(O)c1cccc(OCc2cccnc2C#N)c1,"[-0.407771, 0.273236, -0.656463, 0.064258, -0.180945, -0.061378, -0.253131, 0.265354, -0.246721, 0.010556, 0.042725, -0.077685, -0.103159, 0.106242, -0.387655, 0.141039, 0.290793, -0.456062, -0.274649, 0.119968, 0.119968, 0.119968, 0.03386, 0.445962, 0.101583, 0.107777, 0.131262, 0.102412, 0.102412, 0.138702, 0.142874, 0.107039, 0.137625]"
O=S1c2ccccc2CC([NH+]2CC[NH2+]CC2)c2cc(Cl)ccc21,"[-0.665568, 0.572631, -0.102412, -0.099859, -0.092634, -0.079636, -0.14209, 0.103291, -0.240468, 0.064859, -0.048929, -0.085814, -0.04232, -0.192767, -0.04232, -0.085814, 0.043469, -0.196732, 0.177267, -0.123423, -0.148837, -0.064836, -0.091518, 0.114897, 0.120148, 0.116483, 0.129698, 0.139115, 0.139115, 0.114114, 0.318371, 0.156081, 0.156081, 0.140344, 0.140344, 0.379588, 0.379588, 0.140344, 0.140344, 0.156081, 0.156081, 0.16509, 0.149767, 0.132784]"
O=C1N(c2ccccc2)NC2(N1)CCN(C(=O)N)CC2,"[-0.686543, 0.652523, -0.152731, 0.172413, -0.194416, -0.084936, -0.130021, -0.085254, -0.189425, -0.388332, 0.387773, -0.503945, -0.254108, 0.005351, -0.267855, 0.70879, -0.775836, -0.769348, -0.00656, -0.256178, 0.112661, 0.109778, 0.103299, 0.109778, 0.112661, 0.299619, 0.393466, 0.114358, 0.114358, 0.080685, 0.080685, 0.398601, 0.398601, 0.080685, 0.080685, 0.114358, 0.114358]"
Cn1c(CO)cnc1S(=O)(=O)Cc1ncc(Cl)cc1Cl,"[-0.239431, 0.057572, 0.086102, 0.070678, -0.613828, -0.078443, -0.420461, 0.042916, 1.127794, -0.6477, -0.644946, -0.382647, 0.214028, -0.356488, 0.03419, 0.134221, -0.09555, -0.162942, 0.086564, -0.063053, 0.138275, 0.138275, 0.138275, 0.079316, 0.079316, 0.459278, 0.133897, 0.186558, 0.186558, 0.12795, 0.183727]"
CS(=O)(=O)Nc1cc(O)ccc1I,"[-0.568318, 1.339811, -0.657863, -0.657863, -0.561174, 0.264094, -0.342434, 0.360976, -0.568448, -0.268687, -0.07912, -0.085855, -0.096088, 0.222027, 0.222027, 0.222027, 0.356642, 0.14426, 0.478441, 0.149891, 0.125655]"
CC1(C)OCC2OC3(COC(C)(C)O3)C(O)C2O1,"[-0.472487, 0.546872, -0.472487, -0.380964, 0.013893, 0.109769, -0.395228, 0.377465, -0.040383, -0.379234, 0.562358, -0.471905, -0.471905, -0.423618, 0.11051, -0.598353, 0.079849, -0.403636, 0.140207, 0.140207, 0.140207, 0.140207, 0.140207, 0.140207, 0.086264, 0.086264, 0.064882, 0.096391, 0.096391, 0.137711, 0.137711, 0.137711, 0.137711, 0.137711, 0.137711, 0.095085, 0.443947, 0.072753]"
Cc1cc(C)c(C[NH2+]CC(C)n2cncn2)c(C)c1CO,"[-0.379153, 0.136915, -0.23801, 0.13492, -0.389888, -0.083962, -0.053832, -0.167367, -0.082753, 0.124098, -0.405339, 0.127928, 0.119085, -0.515661, 0.173545, -0.408266, 0.085152, -0.387285, -0.093465, 0.105025, -0.625552, 0.123297, 0.123297, 0.123297, 0.113031, 0.129162, 0.129162, 0.129162, 0.123426, 0.123426, 0.346118, 0.346118, 0.131233, 0.131233, 0.112538, 0.132281, 0.132281, 0.132281, 0.167874, 0.145102, 0.132563, 0.132563, 0.132563, 0.060932, 0.060932, 0.409992]"
O=C(N(CC)CC)[C@@]1(c2ccccc2)[C@@H]([C@@H]([NH3+])CC)C1,"[-0.634617, 0.476355, -0.165352, 0.023908, -0.357743, 0.03177, -0.355336, -0.030792, 0.060943, -0.139176, -0.092591, -0.105075, -0.092347, -0.134007, -0.09613, 0.180128, -0.462185, -0.141768, -0.332926, -0.282093, 0.080562, 0.076285, 0.117975, 0.109035, 0.100853, 0.07875, 0.072613, 0.110814, 0.109357, 0.119431, 0.111954, 0.106912, 0.106815, 0.10725, 0.108982, 0.110685, 0.075216, 0.390145, 0.398675, 0.380679, 0.084147, 0.089961, 0.104165, 0.111512, 0.108892, 0.131055, 0.146313]"
CCOc1ccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)cc1,"[-0.36882, 0.125433, -0.318298, 0.229375, -0.214633, -0.177821, 0.198381, -0.297198, 0.442701, -0.725791, -0.554876, -0.170565, -0.09647, -0.277544, 0.039807, -0.302889, 0.411001, -0.450403, 0.014883, 0.36413, -0.341998, -0.16188, -0.235663, 0.117985, 0.116112, 0.113984, 0.06053, 0.061004, 0.125266, 0.106596, 0.132573, 0.147725, 0.149399, 0.149339, 0.138771, 0.12497, 0.132316, 0.134578, 0.128544, 0.071941, 0.147823, 0.471134, 0.116274, 0.122273]"
CCOC(=O)C([NH2+]C)c1ncc2n1CC[NH+](C)C2,"[-0.363539, 0.122011, -0.265319, 0.583358, -0.544137, -0.073602, -0.153149, -0.203378, 0.212561, -0.47843, -0.08679, 0.084667, -0.044097, -0.059277, -0.071436, 0.04973, -0.245463, -0.095108, 0.122621, 0.122621, 0.122621, 0.081653, 0.081653, 0.178273, 0.365995, 0.365995, 0.143644, 0.143644, 0.143644, 0.142384, 0.122523, 0.122523, 0.139174, 0.139174, 0.342735, 0.148417, 0.148417, 0.148417, 0.152635, 0.152635]"
CC1CCC[NH+](C2([NH+]3CCCC(C)C3)C(=O)Nc3ccc(F)cc32)C1,"[-0.360214, 0.057862, -0.167663, -0.144382, -0.048294, -0.064443, 0.128487, -0.064443, -0.048294, -0.144382, -0.167663, 0.057862, -0.360214, -0.092322, 0.476848, -0.514101, -0.368694, 0.196813, -0.142471, -0.186054, 0.291357, -0.162258, -0.209673, -0.103653, -0.092322, 0.114675, 0.114675, 0.114675, 0.081831, 0.088498, 0.088498, 0.104137, 0.104137, 0.133639, 0.133639, 0.330265, 0.330265, 0.133639, 0.133639, 0.104137, 0.104137, 0.088498, 0.088498, 0.081831, 0.114675, 0.114675, 0.114675, 0.126853, 0.126853, 0.406801, 0.157484, 0.164955, 0.178322, 0.126853, 0.126853]"
Fc1ccc(-c2c(-c3ccncc3)c(N3CC[NH2+]CC3)n(C)c2)cc1,"[-0.1766, 0.290457, -0.235853, -0.10507, 0.064479, -0.0652, -0.171088, 0.158944, -0.190904, 0.119274, -0.449047, 0.115158, -0.187325, 0.12792, -0.220117, -0.059469, -0.023648, -0.188699, -0.027303, -0.062165, 0.041033, -0.220069, -0.169319, -0.107698, -0.236831, 0.14636, 0.106286, 0.129663, 0.089055, 0.090778, 0.132027, 0.106905, 0.067966, 0.110619, 0.112131, 0.352528, 0.390337, 0.109923, 0.115882, 0.078749, 0.104276, 0.108352, 0.111693, 0.127429, 0.132534, 0.1099, 0.145747]"
NCc1[nH+]ccn1Cc1sccc1Br,"[-0.696053, -0.025511, 0.273138, -0.235973, -0.023764, -0.10296, -0.001075, -0.057057, -0.059687, 0.102913, -0.171213, -0.157959, 0.033317, -0.078683, 0.323763, 0.323763, 0.106011, 0.106011, 0.375364, 0.17391, 0.175933, 0.144425, 0.144425, 0.176344, 0.150618]"
Clc1nc2ccccc2nc1SC1CCC[NH2+]C1,"[-0.084532, 0.241708, -0.382437, 0.178525, -0.157549, -0.079113, -0.073836, -0.166823, 0.168893, -0.307161, 0.12158, -0.098664, 0.013153, -0.171609, -0.152876, -0.00175, -0.188482, -0.040641, 0.129453, 0.120281, 0.120281, 0.135005, 0.096344, 0.097744, 0.097744, 0.093146, 0.093146, 0.099975, 0.099975, 0.377047, 0.377047, 0.122213, 0.122213]"
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1nccs1,"[-0.362959, 0.124908, -0.275043, 0.607468, -0.649679, -0.283303, 0.326804, -0.417393, -0.334046, 0.326804, -0.417393, -0.283303, 0.607468, -0.649679, -0.275043, 0.124908, -0.362959, -0.00805, 0.175211, -0.438462, 0.041014, -0.214517, 0.057501, 0.11772, 0.11772, 0.11772, 0.066873, 0.066873, 0.142886, 0.142886, 0.142886, 0.356324, 0.142886, 0.142886, 0.142886, 0.066873, 0.066873, 0.11772, 0.11772, 0.11772, 0.08858, 0.122525, 0.181186]"
O=C1OC(C)(C)[C@H](n2c(C(=O)OCC)cnc2)c2c1cccc2,"[-0.628124, 0.622187, -0.339815, 0.357673, -0.436551, -0.436551, -0.035829, -0.009234, -0.085631, 0.57246, -0.578881, -0.276042, 0.12481, -0.362845, 0.01299, -0.475353, 0.143912, 0.066271, -0.125863, -0.066705, -0.096701, -0.04814, -0.136697, 0.137673, 0.137673, 0.137673, 0.137673, 0.137673, 0.137673, 0.126258, 0.069985, 0.069985, 0.118966, 0.118966, 0.118966, 0.144574, 0.149781, 0.123328, 0.12328, 0.124217, 0.124318]"
CCC12C[NH+]3CC(CC)(C[NH+](C1)C3c1c(C)[nH]c(=O)[nH]c1=O)C2=O,"[-0.334298, -0.109364, 0.004111, -0.121541, -0.006979, -0.121541, 0.004111, -0.109364, -0.334298, -0.121541, -0.006979, -0.121541, 0.18067, -0.350063, 0.402403, -0.460915, -0.417446, 0.736005, -0.672891, -0.477606, 0.570321, -0.561486, 0.391036, -0.429189, 0.110699, 0.110699, 0.110699, 0.091518, 0.091518, 0.154864, 0.154864, 0.366185, 0.154864, 0.154864, 0.091518, 0.091518, 0.110699, 0.110699, 0.110699, 0.154864, 0.154864, 0.366185, 0.154864, 0.154864, 0.106213, 0.179574, 0.179574, 0.179574, 0.410879, 0.411028]"
Cc1ccc(C)n1-c1sc2c(c1C(=O)[O-])CC[NH+](C)C2,"[-0.389682, 0.179072, -0.305662, -0.303497, 0.179332, -0.390497, -0.103523, 0.076964, 0.017011, -0.04219, 0.019507, -0.165395, 0.725596, -0.785326, -0.798273, -0.169475, -0.038964, 0.041941, -0.25033, -0.063511, 0.125128, 0.125128, 0.125128, 0.140853, 0.140853, 0.125128, 0.125128, 0.125128, 0.111967, 0.111967, 0.123938, 0.123938, 0.3428, 0.145959, 0.145959, 0.145959, 0.140971, 0.140971]"
Cc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1C(C)(C)C,"[-0.373112, 0.112723, -0.167641, -0.106496, -0.115191, -0.145052, -0.016671, 0.189097, -0.38735, -0.416194, 0.554417, -0.644207, -0.053719, -0.350091, -0.040163, 0.203249, -0.346191, -0.136317, -0.137181, 0.0451, 0.353839, -0.421335, -0.421335, -0.421335, 0.118177, 0.118177, 0.118177, 0.10815, 0.106205, 0.106527, 0.116881, 0.062997, 0.120153, 0.120153, 0.120153, 0.34881, 0.124375, 0.125279, 0.125279, 0.125279, 0.130709, 0.130709, 0.130709, 0.130709, 0.130709, 0.130709, 0.130709, 0.130709, 0.130709]"
O=C(OC1=C[C@@H](n2c(=O)[nH]c(=O)cc2)O[C@@H](C)C1=O)c1ccccc1,"[-0.576301, 0.601645, -0.262261, 0.141476, -0.206491, 0.284657, -0.201249, 0.682637, -0.662351, -0.479873, 0.630564, -0.668751, -0.364735, 0.129683, -0.345452, 0.1515, -0.385423, 0.368631, -0.467973, -0.081265, -0.086334, -0.09726, -0.058632, -0.09726, -0.086334, 0.206883, 0.10452, 0.417405, 0.180322, 0.150477, 0.094385, 0.128498, 0.128498, 0.128498, 0.122485, 0.119835, 0.113031, 0.119835, 0.122485]"
CCC(C[NH3+])Sc1nnnn1-c1ccccc1,"[-0.333324, -0.123682, -0.002804, 0.019088, -0.43016, -0.022816, 0.203076, -0.34117, -0.108179, -0.144255, 0.075441, 0.152233, -0.176417, -0.069622, -0.094678, -0.073464, -0.164427, 0.108512, 0.094534, 0.11455, 0.101704, 0.0842, 0.106949, 0.112819, 0.116976, 0.38097, 0.400364, 0.407057, 0.123646, 0.121286, 0.115291, 0.121742, 0.12456]"
Cc1nnsc1CN1C(=O)COc2ccccc21,"[-0.389629, 0.194963, -0.184705, -0.230254, 0.174155, -0.066268, -0.042615, -0.13639, 0.511731, -0.620239, -0.075751, -0.242106, 0.173261, -0.200981, -0.091378, -0.106909, -0.166757, 0.058779, 0.142682, 0.142682, 0.142682, 0.136403, 0.136403, 0.129009, 0.129009, 0.142179, 0.11266, 0.114762, 0.112623]"
OCc1ccc(N2CCC([NH+]3CCCCC3)C2)nn1,"[-0.621369, 0.0727, 0.158309, -0.108455, -0.173408, 0.304289, -0.125724, -0.011973, -0.19986, 0.105038, -0.051306, -0.034304, -0.147962, -0.127873, -0.147962, -0.034304, -0.099165, -0.342648, -0.303493, 0.437849, 0.074267, 0.074267, 0.156103, 0.152223, 0.07131, 0.07131, 0.110953, 0.110953, 0.11231, 0.33632, 0.11268, 0.11268, 0.092666, 0.092666, 0.076329, 0.076329, 0.092666, 0.092666, 0.11268, 0.11268, 0.103783, 0.103783]"
N#Cc1ncn(Cc2sc3ccccc3c2Cl)n1,"[-0.419247, 0.279484, 0.273028, -0.462459, 0.127639, 0.184278, -0.089361, -0.056577, 0.019104, 0.024844, -0.134466, -0.086387, -0.101932, -0.122712, -0.001778, 0.033002, -0.066936, -0.345076, 0.166601, 0.15123, 0.15123, 0.13167, 0.114815, 0.11594, 0.11407]"
Cc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)[O-],"[-0.396806, 0.263002, -0.451702, 0.134228, -0.035863, -0.0353, -0.179222, -0.05745, 0.06142, -0.382931, 0.082317, -0.610823, 0.220717, -0.653106, -0.200345, -0.172542, 0.131131, -0.392522, -0.032881, -0.308425, 0.736426, -0.86766, -0.816544, 0.141839, 0.141839, 0.141839, 0.099256, 0.099256, 0.06232, 0.112928, 0.112928, 0.112928, 0.050545, 0.050545, 0.425681, 0.042595, 0.413063, 0.084465, 0.084465, 0.083402, 0.083402, 0.110155, 0.110155, 0.110155, 0.068224, 0.111448, 0.111448]"
CS(=O)(=O)Nc1c(C[NH3+])cncc1OC1CC1,"[-0.568061, 1.311447, -0.62546, -0.657548, -0.558286, 0.133806, -0.036601, 0.016418, -0.42834, 0.030205, -0.383184, -0.022943, 0.14343, -0.228461, 0.154704, -0.272015, -0.25923, 0.209426, 0.218624, 0.213374, 0.376372, 0.121926, 0.098985, 0.390819, 0.388101, 0.402825, 0.108516, 0.116892, 0.08463, 0.134187, 0.128715, 0.124073, 0.132656]"
Cc1ccc(S(=O)(=O)C2(NC(=O)c3ccc(Cl)cc3)CC2)cc1,"[-0.390786, 0.192878, -0.14627, -0.068355, -0.128093, 1.037546, -0.655385, -0.633061, 0.103185, -0.42073, 0.59213, -0.678282, -0.065954, -0.091392, -0.156243, 0.15528, -0.124939, -0.151715, -0.084975, -0.230054, -0.2591, -0.07501, -0.145923, 0.12283, 0.121683, 0.130887, 0.128419, 0.126018, 0.371602, 0.137478, 0.142388, 0.137045, 0.128526, 0.141332, 0.158895, 0.164675, 0.155412, 0.125935, 0.132121]"
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]"
CCC(=O)CSc1ccccc1Br,"[-0.303914, -0.219419, 0.570644, -0.565934, -0.286675, -0.102713, 0.016021, -0.102777, -0.092832, -0.064196, -0.144176, 0.082084, -0.127143, 0.113645, 0.113645, 0.113645, 0.10817, 0.10817, 0.138572, 0.138572, 0.122089, 0.120462, 0.123291, 0.140771]"
O=C=N[C@H]1CC[C@H](C[C@@H]2CC[C@@H](N=C=O)CC2)CC1,"[-0.42664, 0.588439, -0.445005, 0.211815, -0.189315, -0.154167, 0.028861, -0.197039, 0.028861, -0.154167, -0.189315, 0.211815, -0.445005, 0.588439, -0.42664, -0.189315, -0.154167, -0.154167, -0.189315, 0.060085, 0.085069, 0.085069, 0.076517, 0.076517, 0.050493, 0.071091, 0.071091, 0.050493, 0.076517, 0.076517, 0.085069, 0.085069, 0.060085, 0.085069, 0.085069, 0.076517, 0.076517, 0.076517, 0.076517, 0.085069, 0.085069]"
C1=NC2C(NCCC3Nc4ccccc4O3)=NC=[NH+]C2=N1,"[0.27297, -0.440193, -0.076591, 0.451685, -0.224163, 0.023746, -0.25639, 0.346841, -0.495993, 0.130451, -0.197757, -0.129762, -0.122861, -0.223256, 0.180032, -0.31703, -0.487311, 0.337788, -0.331586, 0.417391, -0.503653, 0.150088, 0.236595, 0.365705, 0.093175, 0.093175, 0.116174, 0.116174, 0.058513, 0.345768, 0.130681, 0.105338, 0.105684, 0.139089, 0.168921, 0.420565]"
COc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.134438, -0.185979, 0.164457, -0.311686, 0.233107, -0.274179, 0.16709, -0.26733, -0.265325, -0.059392, -0.392988, 0.266858, -0.574433, 1.35196, -0.560487, -0.679542, -0.684766, 0.115641, 0.110955, 0.109324, 0.148359, 0.082893, 0.131877, 0.122976, 0.130656, 0.124677, 0.112439, 0.370304, 0.221141, 0.195164, 0.23067]"
CC(C)N1C(=O)c2ccccc2C(C(=O)[O-])C1c1cccs1,"[-0.385956, 0.235369, -0.385956, -0.221429, 0.503978, -0.650822, -0.112239, -0.091287, -0.103902, -0.071676, -0.148165, 0.094159, -0.203966, 0.707533, -0.7885, -0.818417, 0.087565, -0.00424, -0.175559, -0.121597, -0.208963, 0.052756, 0.112635, 0.112635, 0.112635, 0.055237, 0.112635, 0.112635, 0.112635, 0.107725, 0.113223, 0.112593, 0.116855, 0.12173, 0.093595, 0.132575, 0.123538, 0.158431]"
FC(F)(F)Oc1ccc(-n2nnnc2Cl)cc1,"[-0.255553, 0.967613, -0.255553, -0.255553, -0.388198, 0.296065, -0.185151, -0.127043, 0.11105, 0.063482, -0.139172, -0.083887, -0.358168, 0.284305, 0.020404, -0.127043, -0.185151, 0.157464, 0.151312, 0.151312, 0.157464]"
N#Cc1c(SCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,"[-0.46666, 0.30347, -0.055616, 0.18634, -0.035954, -0.302384, 0.680287, -0.66951, -0.727001, -0.351797, 0.270998, 0.033743, -0.135378, 0.765909, -0.240654, -0.240654, -0.240654, -0.170517, -0.119651, -0.126083, -0.199814, 0.159871, 0.159871, 0.391684, 0.391684, 0.098861, 0.098861, 0.079746, 0.079746, 0.080977, 0.080977, 0.109651, 0.109651]"
S=C(NC)[C@@H]1c2c(ccc(C#N)c2)OC(C)(C)[C@@H]1O,"[-0.760972, 0.371398, -0.208749, -0.196518, -0.131171, -0.023091, 0.246407, -0.206462, -0.089391, -0.004371, 0.336704, -0.559493, -0.114036, -0.294245, 0.321808, -0.426034, -0.426034, 0.148292, -0.586093, 0.35496, 0.126644, 0.126644, 0.126644, 0.136746, 0.148977, 0.137786, 0.142776, 0.131173, 0.131173, 0.131173, 0.131173, 0.131173, 0.131173, 0.076091, 0.437745]"
CC(C)C1NC2=CC(Br)=NC2NC1=O,"[-0.370434, 0.091445, -0.370434, 0.009535, -0.31787, 0.242209, -0.404759, 0.321955, -0.100203, -0.619798, 0.240443, -0.428086, 0.549825, -0.650822, 0.11191, 0.11191, 0.11191, 0.056742, 0.11191, 0.11191, 0.11191, 0.096468, 0.34444, 0.170587, 0.091917, 0.375383]"
[O]/N=C(/[C]1NC(C)(C)Cc2c1cc(C)c(C)c2)C(=O)OCC,"[-0.455677, 0.002178, -0.175238, 0.279889, -0.30725, 0.355023, -0.416531, -0.416531, -0.259666, 0.111047, -0.070709, -0.174326, 0.095846, -0.362468, 0.142826, -0.375437, -0.219611, 0.581988, -0.603456, -0.272173, 0.119285, -0.362175, 0.309044, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.128374, 0.117332, 0.117332, 0.111498, 0.120401, 0.120401, 0.120401, 0.125252, 0.125252, 0.125252, 0.124947, 0.070975, 0.070975, 0.117953, 0.117953, 0.117953]"
O=C(N[NH+]=Cc1c(OC)cccc1)NN=Cc1c(OC)cccc1,"[-0.643888, 0.642061, -0.314287, -0.020307, 0.140061, -0.102469, 0.26586, -0.193328, -0.138068, -0.242072, -0.014077, -0.128537, -0.091185, -0.308202, -0.17963, 0.043856, -0.070806, 0.229303, -0.218023, -0.131662, -0.244262, -0.055418, -0.13819, -0.106365, 0.341607, 0.362935, 0.155031, 0.11209, 0.111901, 0.120276, 0.146856, 0.124702, 0.121251, 0.144986, 0.379512, 0.112435, 0.114301, 0.104109, 0.104472, 0.130602, 0.112209, 0.109214, 0.111146]"
CC12CCC(c3c1nc(=O)[nH]c3C(F)(F)F)C2(C)C,"[-0.369328, 0.067788, -0.180436, -0.155291, -0.069956, -0.090245, 0.293586, -0.546853, 0.718431, -0.717752, -0.354, 0.036269, 0.740226, -0.234301, -0.234301, -0.234301, 0.168929, -0.383324, -0.383324, 0.119385, 0.119385, 0.119385, 0.098489, 0.098489, 0.088704, 0.088704, 0.095027, 0.396766, 0.117308, 0.117308, 0.117308, 0.117308, 0.117308, 0.117308]"
NC1=NN2C(=[NH+]C3(CCCCC3)C3=C2CCCC3)N1,"[-0.709239, 0.562327, -0.538641, -0.010085, 0.485344, -0.418187, 0.263124, -0.205907, -0.116019, -0.127524, -0.116019, -0.205907, -0.103841, 0.107274, -0.167255, -0.111893, -0.123566, -0.143588, -0.421756, 0.412859, 0.412859, 0.386863, 0.09355, 0.09355, 0.072631, 0.072631, 0.070841, 0.070841, 0.072631, 0.072631, 0.09355, 0.09355, 0.092419, 0.092419, 0.076882, 0.076882, 0.076814, 0.076814, 0.083888, 0.083888, 0.422374]"
Brc1sc(N)nc1-c1oc(P([O-])([O-])=O)cc1,"[-0.068591, -0.113472, -0.166836, 0.382071, -0.662367, -0.444021, 0.120171, 0.107238, -0.126008, 0.053358, 1.239076, -0.896555, -0.900543, -0.912645, -0.222558, -0.233358, 0.311558, 0.317844, 0.122755, 0.092883]"
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1OC,"[-0.138548, -0.173644, 0.177251, -0.205664, -0.070032, -0.131546, 1.21154, -0.65967, -0.670445, -0.584141, 0.1121, 0.082129, -0.367766, -0.360247, 0.085324, -0.362327, -0.360386, -0.188656, 0.15365, -0.243388, -0.133543, 0.106721, 0.106721, 0.106721, 0.147004, 0.13309, 0.344957, 0.050189, 0.046385, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.046385, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.105891, 0.148981, 0.106721, 0.106721, 0.106721]"
O=c1[nH]c(O)c(C[NH2+]C(CO)CO)c(C)c1C#N,"[-0.669939, 0.57596, -0.410636, 0.504425, -0.47444, -0.231668, -0.025457, -0.215447, 0.058815, 0.067153, -0.625497, 0.052835, -0.551706, 0.22457, -0.396373, -0.255964, 0.358647, -0.558358, 0.404988, 0.494043, 0.125267, 0.140956, 0.356275, 0.336004, 0.108693, 0.091636, 0.063272, 0.379959, 0.066435, 0.098446, 0.449424, 0.15693, 0.139949, 0.160804]"
Cn1c(-c2cccs2)cn2c3ccc(N)cc3nc12,"[-0.202036, -0.056225, 0.060339, -0.038183, -0.158295, -0.113972, -0.193942, 0.066419, -0.147559, -0.033451, 0.040116, -0.156379, -0.255377, 0.297016, -0.721123, -0.332397, 0.186118, -0.692854, 0.372657, 0.125533, 0.125533, 0.125533, 0.133898, 0.131308, 0.165051, 0.173801, 0.133592, 0.125713, 0.349031, 0.349031, 0.141102]"
CSc1nc2c(c(C(F)(F)F)c1C#N)CCc1occc1-2,"[-0.349389, -0.027486, 0.185127, -0.351844, 0.240611, 0.029214, -0.137762, 0.749771, -0.229101, -0.235998, -0.24132, -0.066266, 0.309933, -0.496171, -0.155144, -0.199109, 0.241183, -0.16019, 0.019638, -0.217358, -0.123514, 0.152252, 0.152252, 0.152252, 0.106612, 0.106612, 0.122444, 0.122444, 0.141774, 0.158534]"
Nc1cnoc1Cc1ccc(Br)cc1,"[-0.677548, 0.125532, -0.050795, -0.325847, -0.090165, 0.11026, -0.220459, 0.105015, -0.132775, -0.140295, 0.107449, -0.152283, -0.140295, -0.132775, 0.339043, 0.339043, 0.176858, 0.122267, 0.122267, 0.124762, 0.13299, 0.13299, 0.124762]"
Cc1ccn2c(NC(=O)c3c(-c4ccccc4)noc3C)nnc2c1,"[-0.381775, 0.213021, -0.203392, 0.032034, -0.062121, 0.387074, -0.470427, 0.619573, -0.612362, -0.297594, 0.198068, 0.032562, -0.123965, -0.089688, -0.088984, -0.089688, -0.123965, -0.32588, -0.066128, 0.341489, -0.435467, -0.373563, -0.421216, 0.307921, -0.261869, 0.131633, 0.131633, 0.131633, 0.153834, 0.139947, 0.372617, 0.118564, 0.112955, 0.112029, 0.112955, 0.118564, 0.165494, 0.165494, 0.165494, 0.163497]"
S(C(=O)C#CC([NH+](CCc1ccccc1)C)(C)C)C,"[-0.040341, 0.45055, -0.489004, -0.175708, -0.023962, 0.328452, 0.006769, -0.051332, -0.208831, 0.111194, -0.161266, -0.093572, -0.113507, -0.095575, -0.16085, -0.257409, -0.434292, -0.426304, -0.338362, 0.326503, 0.108491, 0.127125, 0.114221, 0.104175, 0.116886, 0.106074, 0.10677, 0.1066, 0.116224, 0.151071, 0.138618, 0.163015, 0.157324, 0.154639, 0.156853, 0.15715, 0.147298, 0.154082, 0.15037, 0.158716, 0.151142]"
CN(C(C)(C)C)S(=O)(=O)c1cccc(Cl)n1,"[-0.209407, -0.326945, 0.369352, -0.417445, -0.417445, -0.417445, 1.120963, -0.616266, -0.616266, 0.067376, -0.127766, 0.010854, -0.166128, 0.320437, -0.122673, -0.370708, 0.11304, 0.11304, 0.11304, 0.1234, 0.1234, 0.1234, 0.1234, 0.1234, 0.1234, 0.1234, 0.1234, 0.1234, 0.157568, 0.143919, 0.168311]"
O=C([O-])CCn1c(=O)cc(C(F)F)c2cn(Cc3ccccc3)nc12,"[-0.815594, 0.757799, -0.862821, -0.3108, 0.01566, -0.143917, 0.538963, -0.683167, -0.302606, 0.037693, 0.421786, -0.218531, -0.226585, -0.123479, -0.088788, 0.212214, -0.095786, 0.069165, -0.147313, -0.091355, -0.1025, -0.093627, -0.144425, -0.464656, 0.263773, 0.120948, 0.120948, 0.087242, 0.087242, 0.15741, 0.081358, 0.15582, 0.113539, 0.113539, 0.117009, 0.109091, 0.108651, 0.109091, 0.117009]"
COC(=O)c1nc(-c2cccc(F)c2)[nH]c(=O)c1O,"[-0.126978, -0.248152, 0.609877, -0.586238, -0.002842, -0.456533, 0.380919, 0.019308, -0.15018, -0.056204, -0.222536, 0.305424, -0.164712, -0.248349, -0.36552, 0.498798, -0.62635, 0.137431, -0.459251, 0.118473, 0.118473, 0.118473, 0.135975, 0.122879, 0.153911, 0.149295, 0.386686, 0.457924]"
O=S(=O)(c1ccc2ccccc2c1)n1cncn1,"[-0.537266, 1.118675, -0.537266, -0.124688, -0.092693, -0.12003, 0.086876, -0.14794, -0.066305, -0.09261, -0.132038, 0.069197, -0.097855, -0.072523, 0.156246, -0.475743, 0.184986, -0.344231, 0.121957, 0.138061, 0.123184, 0.117259, 0.117259, 0.126314, 0.148396, 0.177771, 0.155008]"
N#CC1(C#N)C(C#N)(C#N)C(CCC)C(CC)C1[NH2+]CCCC,"[-0.351374, 0.263242, 0.030095, 0.239741, -0.329473, 0.045249, 0.273683, -0.374655, 0.265987, -0.365327, -0.04529, -0.171094, -0.061878, -0.326833, -0.071041, -0.126034, -0.325094, 0.052697, -0.209335, -0.014686, -0.162922, -0.069276, -0.325073, 0.141373, 0.095439, 0.086648, 0.075705, 0.074581, 0.103264, 0.102358, 0.101015, 0.13555, 0.076985, 0.099704, 0.117702, 0.117604, 0.101711, 0.164707, 0.361336, 0.325884, 0.134605, 0.112775, 0.090234, 0.09791, 0.070794, 0.070277, 0.099717, 0.100716, 0.100094]"
Cc1cc(S(=O)(=O)N2CCCCCC2)cc(N)c1F,"[-0.357901, 0.07314, -0.173862, -0.110428, 1.152712, -0.662332, -0.656515, -0.31392, 0.001796, -0.13909, -0.128645, -0.12046, -0.134525, -0.007468, -0.1999, 0.199638, -0.693207, 0.128855, -0.128302, 0.124041, 0.125744, 0.132185, 0.12734, 0.083484, 0.073038, 0.077636, 0.076233, 0.065722, 0.067499, 0.069532, 0.061262, 0.085759, 0.084452, 0.073893, 0.064397, 0.149587, 0.35179, 0.37682]"
Cn1c(=O)c(C#N)cn(-c2ccccc2Cl)c1=O,"[-0.209194, -0.155867, 0.528624, -0.58963, -0.204018, 0.350534, -0.505389, 0.122635, -0.147677, 0.100618, -0.142351, -0.084792, -0.064867, -0.146712, 0.083844, -0.093118, 0.593581, -0.590832, 0.134577, 0.134577, 0.134577, 0.197527, 0.158603, 0.122571, 0.126184, 0.145997]"
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2nccs2)CC1,"[-0.431386, 0.455881, -0.431386, -0.431386, -0.357896, 0.690943, -0.679865, -0.218602, -0.036897, -0.037042, -0.305235, 1.139254, -0.607797, -0.607797, -0.073013, -0.297695, 0.059931, -0.19591, 0.210438, -0.037042, -0.036897, 0.125297, 0.125297, 0.125297, 0.125297, 0.125297, 0.125297, 0.125297, 0.125297, 0.125297, 0.096957, 0.096957, 0.091161, 0.091161, 0.140167, 0.209094, 0.091161, 0.091161, 0.096957, 0.096957]"
C=C=C([C@H](O)c1ccc(OC)cc1)n1nnc2ccccc12,"[-0.306105, 0.016285, 0.006801, 0.180357, -0.606775, 0.002212, -0.104564, -0.229528, 0.26327, -0.255243, -0.124234, -0.229528, -0.104564, 0.084551, -0.08276, -0.335065, 0.121365, -0.138263, -0.101037, -0.072893, -0.163787, 0.074318, 0.181171, 0.181171, 0.062132, 0.382456, 0.112828, 0.129555, 0.104826, 0.104826, 0.104826, 0.129555, 0.112828, 0.13641, 0.117635, 0.120472, 0.124496]"
COC(=O)CN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,"[-0.118079, -0.241852, 0.634749, -0.617166, -0.190767, -0.288687, 0.068944, -0.205043, 0.157966, -0.172747, -0.149364, 0.152769, -0.375453, -0.149364, -0.172747, 0.360865, -0.435682, 0.146543, -0.193332, -0.002386, -0.277609, 1.16868, -0.620293, -0.620293, 0.115688, 0.115688, 0.115688, 0.165312, 0.165312, 0.117959, 0.117959, 0.122652, 0.116712, 0.118778, 0.118778, 0.118778, 0.116712, 0.122652, 0.105733, 0.136079, 0.14986]"
Cc1c(O)ccc2c1C(C(CO)c1ccccc1)[NH2+]CC2,"[-0.366786, 0.000975, 0.268806, -0.547578, -0.244034, -0.131447, 0.035269, -0.061763, 0.110256, -0.126596, 0.110154, -0.627816, 0.062001, -0.147542, -0.091603, -0.106478, -0.091603, -0.147542, -0.209538, 0.003319, -0.197326, 0.120945, 0.120945, 0.120945, 0.458094, 0.140284, 0.114707, 0.102924, 0.109734, 0.061773, 0.061773, 0.436098, 0.10834, 0.105502, 0.106602, 0.105502, 0.10834, 0.356731, 0.356731, 0.105652, 0.105652, 0.099799, 0.099799]"
Cc1nc2c(c(N(C)CC3(CO)CC3)n1)Cc1ccccc1OC2,"[-0.437835, 0.502502, -0.565743, 0.223871, -0.1037, 0.333363, -0.12832, -0.222194, -0.06927, 0.088488, 0.079177, -0.617179, -0.260998, -0.260998, -0.529, -0.176962, 0.013091, -0.13539, -0.110591, -0.092432, -0.203005, 0.194342, -0.30072, 0.006831, 0.140509, 0.140509, 0.140509, 0.111801, 0.111801, 0.111801, 0.079507, 0.079507, 0.055376, 0.055376, 0.420343, 0.116729, 0.116729, 0.116729, 0.116729, 0.102413, 0.102413, 0.111675, 0.108088, 0.111406, 0.137076, 0.092824, 0.092824]"
CC(=O)n1c(=O)[nH]c2cc(Br)ccc12,"[-0.509294, 0.683133, -0.590889, -0.265006, 0.669412, -0.668911, -0.411251, 0.183904, -0.23446, 0.115707, -0.14088, -0.159021, -0.146163, 0.086484, 0.177533, 0.177533, 0.177533, 0.409128, 0.16629, 0.135458, 0.143758]"
Cc1cccnc1CC(C)Nc1nc2nonc2nc1N(C)C,"[-0.371724, 0.078417, -0.095898, -0.146993, 0.092348, -0.456686, 0.216978, -0.260989, 0.225087, -0.394315, -0.344853, 0.333461, -0.477297, 0.256107, -0.348091, 0.067991, -0.330741, 0.248084, -0.453984, 0.258819, -0.023474, -0.22433, -0.246025, 0.125195, 0.125803, 0.119045, 0.11806, 0.123828, 0.088296, 0.111493, 0.11538, 0.04945, 0.124151, 0.124738, 0.121108, 0.311213, 0.107886, 0.115737, 0.127979, 0.131663, 0.135289, 0.121797]"
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]"
O=C1Nc2c(cccc2)C(=O)[C@]1(c1ccccc1)C,"[-0.619556, 0.567445, -0.404513, 0.243691, -0.161605, -0.061609, -0.129662, -0.037464, -0.19982, 0.436112, -0.514864, -0.074811, 0.075857, -0.147836, -0.085845, -0.10122, -0.085845, -0.147836, -0.359066, 0.379225, 0.116642, 0.118412, 0.119464, 0.14385, 0.112629, 0.110977, 0.110206, 0.110977, 0.112629, 0.124479, 0.124479, 0.124479]"
CC([NH3+])c1nnc(C2CCC(C)(C(=O)[O-])C2(C)C)o1,"[-0.394578, 0.161779, -0.472061, 0.322126, -0.338407, -0.374176, 0.393354, -0.130434, -0.140014, -0.161837, 0.001844, -0.361618, 0.688418, -0.813435, -0.834919, 0.19157, -0.392684, -0.387629, -0.208282, 0.139032, 0.139032, 0.139032, 0.145436, 0.410091, 0.410091, 0.410091, 0.107408, 0.084118, 0.084118, 0.078772, 0.078772, 0.113793, 0.113793, 0.113793, 0.113936, 0.113936, 0.113936, 0.113936, 0.113936, 0.113936]"
CC(=O)Oc1c(C)c2sc(=O)oc2c2ccccc12,"[-0.513633, 0.724931, -0.602337, -0.294581, 0.128053, 0.062478, -0.361242, -0.106469, 0.023369, 0.535782, -0.515104, -0.208827, 0.159915, 0.000733, -0.120703, -0.088753, -0.085933, -0.122127, -0.014337, 0.174999, 0.174999, 0.174999, 0.134915, 0.134915, 0.134915, 0.119455, 0.117771, 0.116557, 0.115262]"
O1c2c(ccc(OC)c2N2CC[NH2+]CC2)OCC1,"[-0.220693, 0.070768, 0.126242, -0.196018, -0.241106, 0.161591, -0.216935, -0.126793, -0.027691, -0.193374, -0.067452, -0.031588, -0.201981, -0.029698, -0.067738, -0.283275, 0.022308, 0.014703, 0.138055, 0.125075, 0.101984, 0.110461, 0.100869, 0.106127, 0.076029, 0.103568, 0.112007, 0.387589, 0.373796, 0.108275, 0.115074, 0.07811, 0.102956, 0.101047, 0.081536, 0.105017, 0.081156]"
Clc1c(Cl)ccc(C(C2CC[NH2+]CC2)CS(=O)(=O)C)c1,"[-0.109838, 0.094887, 0.085015, -0.114942, -0.139907, -0.134288, 0.066401, -0.021462, 0.014262, -0.187854, 0.00336, -0.198868, 0.002254, -0.197206, -0.364996, 1.259244, -0.722594, -0.692409, -0.553728, -0.179258, 0.145537, 0.129607, 0.085939, 0.074963, 0.092462, 0.091539, 0.102476, 0.104445, 0.387153, 0.354773, 0.10075, 0.102112, 0.113522, 0.085823, 0.172698, 0.178582, 0.222779, 0.188643, 0.218003, 0.140121]"
O1[C@@]23C(=C[C@](O)(C)[C@]1(O)CC[C@H]2C)CC(C)(C)C3,"[-0.433611, 0.255, 0.036342, -0.274896, 0.281162, -0.61062, -0.404606, 0.421267, -0.652195, -0.240617, -0.133856, -0.002755, -0.358702, -0.227336, 0.250921, -0.388329, -0.392739, -0.265476, 0.129554, 0.404401, 0.126952, 0.126952, 0.126952, 0.427358, 0.101719, 0.101719, 0.082342, 0.082342, 0.058037, 0.108428, 0.108428, 0.108428, 0.099916, 0.099916, 0.107493, 0.107493, 0.107493, 0.107493, 0.107493, 0.107493, 0.101323, 0.101323]"
CCOC(=O)C=C(C)NS(=O)(=O)c1ccccc1,"[-0.37013, 0.134275, -0.3263, 0.653982, -0.663937, -0.489914, 0.43459, -0.429305, -0.522686, 1.197765, -0.60387, -0.60387, -0.134152, -0.077198, -0.083655, -0.05476, -0.083655, -0.077198, 0.117741, 0.117741, 0.117741, 0.06181, 0.06181, 0.162176, 0.144694, 0.144694, 0.144694, 0.387081, 0.133112, 0.126946, 0.119719, 0.126946, 0.133112]"
CCOC(=O)C(C)(O)CNC(=O)C1(C#N)CCCC1,"[-0.367851, 0.122016, -0.258757, 0.548087, -0.60086, 0.242382, -0.427849, -0.604844, -0.043396, -0.380878, 0.53731, -0.618698, -0.003726, 0.331414, -0.513535, -0.156797, -0.114299, -0.115224, -0.164957, 0.119567, 0.122372, 0.119005, 0.073717, 0.076705, 0.139936, 0.141705, 0.133291, 0.43824, 0.093676, 0.099349, 0.326743, 0.096651, 0.095713, 0.07109, 0.078899, 0.074169, 0.081074, 0.101929, 0.10663]"
CC(C)(C)C(=O)N1Cc2nn(C(C)(C)C)c(-n3cccc3)c2C1,"[-0.378091, 0.163629, -0.378091, -0.378091, 0.480289, -0.670755, -0.150071, -0.056693, 0.134528, -0.381493, 0.05377, 0.346279, -0.413118, -0.413118, -0.413118, 0.136652, 0.011363, -0.09527, -0.211929, -0.211929, -0.09527, -0.139022, -0.018022, 0.115206, 0.115206, 0.115206, 0.115206, 0.115206, 0.115206, 0.115206, 0.115206, 0.115206, 0.100703, 0.100703, 0.121887, 0.121887, 0.121887, 0.121887, 0.121887, 0.121887, 0.121887, 0.121887, 0.121887, 0.139727, 0.134431, 0.134431, 0.139727, 0.097006, 0.097006]"
Cc1cc(NC(=O)NC(C)C2CCCO2)n(Cc2ccccc2)n1,"[-0.380252, 0.282405, -0.41025, 0.282908, -0.463708, 0.713167, -0.689714, -0.489612, 0.151781, -0.389065, 0.158012, -0.188429, -0.149579, 0.076216, -0.363515, 0.067412, -0.093328, 0.07072, -0.145934, -0.092456, -0.1074, -0.092456, -0.145934, -0.51106, 0.129229, 0.129229, 0.129229, 0.168533, 0.318757, 0.340636, 0.06008, 0.120896, 0.120896, 0.120896, 0.041388, 0.091237, 0.091237, 0.082653, 0.082653, 0.051079, 0.051079, 0.112993, 0.112993, 0.112682, 0.109921, 0.109177, 0.109921, 0.112682]"
CC[NH+]1CCC2(COCc3cnc(NCC4CC4)nc32)C1,"[-0.357399, -0.00389, 0.036282, -0.034577, -0.191388, 0.044766, 0.009216, -0.327111, 0.041842, -0.109967, 0.1229, -0.50569, 0.530573, -0.445248, 0.014191, -0.030144, -0.238403, -0.238403, -0.45938, 0.220263, -0.086616, 0.122335, 0.122335, 0.122335, 0.096118, 0.096118, 0.332582, 0.107256, 0.107256, 0.113377, 0.113377, 0.081721, 0.081721, 0.081476, 0.081476, 0.11114, 0.321621, 0.071676, 0.071676, 0.085878, 0.110403, 0.110403, 0.110403, 0.110403, 0.12255, 0.12255]"
CCOC(=O)c1cn(N)c(C(=O)OCC)c1OC,"[-0.372734, 0.123856, -0.285518, 0.63412, -0.644348, -0.287232, -0.058634, 0.261712, -0.605448, -0.215612, 0.590116, -0.61314, -0.269851, 0.126091, -0.360758, 0.21142, -0.2451, -0.123769, 0.118946, 0.118946, 0.118946, 0.07269, 0.07269, 0.165554, 0.336234, 0.336234, 0.067298, 0.067298, 0.118946, 0.118946, 0.118946, 0.101052, 0.101052, 0.101052]"
CCOC(=O)c1nc(N)c(=O)n(-c2ccccn2)n1,"[-0.361252, 0.119613, -0.269596, 0.576914, -0.568218, 0.220565, -0.523337, 0.389042, -0.573639, 0.401132, -0.576738, 0.037429, 0.315818, -0.210011, -0.016547, -0.150958, 0.108543, -0.411425, -0.325026, 0.120183, 0.120183, 0.120183, 0.080951, 0.080951, 0.400314, 0.400314, 0.13676, 0.131229, 0.130724, 0.095898]"
O=c1n(-c2ccccc2)c(=O)n2n1C1OC3CCC1C23,"[-0.56909, 0.60776, -0.281359, 0.204777, -0.175613, -0.08069, -0.098847, -0.08125, -0.177398, 0.601656, -0.565181, -0.189919, -0.251158, 0.239808, -0.367764, 0.157387, -0.198429, -0.130117, -0.118262, 0.016197, 0.134485, 0.116081, 0.111952, 0.116873, 0.134288, 0.124458, 0.087212, 0.095788, 0.096585, 0.093423, 0.088983, 0.116766, 0.140602]"
CC(C)C1C(C(=O)[O-])CC(=O)N1C1CCCCC1,"[-0.364509, 0.077058, -0.364509, 0.067769, -0.146978, 0.716833, -0.842823, -0.803409, -0.283861, 0.551658, -0.710472, -0.203111, 0.147449, -0.186631, -0.112668, -0.128494, -0.112668, -0.186631, 0.106155, 0.106155, 0.106155, 0.055235, 0.106155, 0.106155, 0.106155, 0.053995, 0.102933, 0.128207, 0.128207, 0.051835, 0.079094, 0.079094, 0.069235, 0.069235, 0.067671, 0.067671, 0.069235, 0.069235, 0.079094, 0.079094]"
CCc1nc2c(c(C)c(C)n2Cc2ccccn2)c(N)c1C,"[-0.310974, -0.131387, 0.208507, -0.50086, 0.243193, -0.219183, -0.028332, -0.340215, 0.120598, -0.375655, -0.120853, -0.081905, 0.252243, -0.179814, -0.02903, -0.15423, 0.104161, -0.45277, 0.253805, -0.669978, -0.11485, -0.341106, 0.095576, 0.095576, 0.095576, 0.083413, 0.083413, 0.113976, 0.113976, 0.113976, 0.124921, 0.124921, 0.124921, 0.100812, 0.100812, 0.125209, 0.121455, 0.12663, 0.089679, 0.349807, 0.349807, 0.111393, 0.111393, 0.111393]"
C=C(C)Cn1nnc(C[NH3+])c1-c1ccc(Br)o1,"[-0.399424, 0.187108, -0.382445, -0.101024, 0.148178, -0.16154, -0.326748, 0.085105, 0.00611, -0.421838, -0.028701, 0.165958, -0.190653, -0.226276, 0.20174, -0.05607, -0.180996, 0.144984, 0.144984, 0.117353, 0.117353, 0.117353, 0.115289, 0.115289, 0.129117, 0.129117, 0.399245, 0.399245, 0.399245, 0.171742, 0.181196]"
CCOc1ccccc1C(C)([NH2+]C(C)CC)C(N)=O,"[-0.372335, 0.112672, -0.234647, 0.24134, -0.233789, -0.053693, -0.128849, -0.108784, -0.12229, 0.162405, -0.414586, -0.291849, 0.197435, -0.394515, -0.141006, -0.321603, 0.576854, -0.664088, -0.657506, 0.117714, 0.117714, 0.117714, 0.072932, 0.072932, 0.138252, 0.116193, 0.112308, 0.116913, 0.141607, 0.141607, 0.141607, 0.350238, 0.350238, 0.049966, 0.128437, 0.128437, 0.128437, 0.093954, 0.093954, 0.107132, 0.107132, 0.107132, 0.398143, 0.398143]"
[NH3+]CC(Nc1ccccc1Cl)c1ccccc1Cl,"[-0.4244, -0.014912, 0.088273, -0.462957, 0.170826, -0.179828, -0.087915, -0.10951, -0.150756, 0.050467, -0.105643, -0.017021, -0.12469, -0.099857, -0.077268, -0.158647, 0.100784, -0.097021, 0.389008, 0.389008, 0.389008, 0.092955, 0.092955, 0.088951, 0.271561, 0.13279, 0.111689, 0.11462, 0.129005, 0.132948, 0.113847, 0.118925, 0.132806]"
COc1cc(Cl)c(C)cc1-n1c(=O)c(N)c(C)n1C,"[-0.129386, -0.208506, 0.209268, -0.293878, 0.121704, -0.117502, 0.087655, -0.365109, -0.186477, 0.036886, -0.150856, 0.426178, -0.658209, -0.001532, -0.679793, 0.12176, -0.376719, -0.051847, -0.243511, 0.111597, 0.111597, 0.111597, 0.151813, 0.121928, 0.121928, 0.121928, 0.138727, 0.344024, 0.344024, 0.141881, 0.141881, 0.141881, 0.118356, 0.118356, 0.118356]"
O=C([O-])c1cc(OCc2ccc3ccccc3n2)cs1,"[-0.810662, 0.7061, -0.819094, -0.130926, -0.212347, 0.2475, -0.253142, 0.000748, 0.260416, -0.187157, -0.068174, 0.025745, -0.136146, -0.098299, -0.071923, -0.176042, 0.21361, -0.490148, -0.334027, 0.087583, 0.152386, 0.088951, 0.088951, 0.134628, 0.13055, 0.119243, 0.114586, 0.113972, 0.118943, 0.184174]"
CCCC(C(=O)[O-])n1cc(C(F)(F)F)cc(Cl)c1=O,"[-0.322742, -0.06954, -0.16928, -0.018743, 0.678588, -0.80323, -0.80194, -0.06362, 0.052024, -0.22236, 0.775868, -0.25537, -0.25537, -0.25537, -0.081425, -0.004367, -0.09102, 0.455611, -0.610705, 0.098815, 0.098815, 0.098815, 0.065273, 0.065273, 0.086099, 0.086099, 0.130755, 0.161249, 0.171798]"
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1c1ccccc1,"[-0.661429, 0.676264, -0.468624, 0.068461, -0.177903, -0.064591, -0.064563, -0.287129, 0.165626, -0.203456, -0.119754, -0.145747, -0.136913, -0.053116, 0.516679, -0.548243, -0.279932, 0.202422, -0.179229, -0.083298, -0.107048, -0.083298, -0.179229, 0.382002, 0.104793, 0.104756, 0.104756, 0.131502, 0.359052, 0.127405, 0.101116, 0.103537, 0.096798, 0.129187, 0.114767, 0.110425, 0.114767, 0.129187]"
Cc1nc2c(s1)CC(O)c1c(C(=O)[O-])noc1-2,"[-0.404496, 0.288378, -0.447713, 0.082485, 0.014853, 0.023658, -0.20807, 0.278727, -0.656781, -0.15037, 0.045481, 0.684343, -0.697008, -0.785889, -0.30873, -0.037532, 0.169591, 0.151016, 0.151016, 0.151016, 0.12172, 0.12172, 0.044479, 0.368106]"
Cn1ncnc1C(O)(CC(=O)[O-])C(F)(F)C(F)(F)F,"[-0.262656, 0.195746, -0.407377, 0.173649, -0.481531, 0.173236, 0.219017, -0.546377, -0.378129, 0.737241, -0.86862, -0.761882, 0.281039, -0.181163, -0.181163, 0.669937, -0.219056, -0.219056, -0.219056, 0.142209, 0.142209, 0.142209, 0.149826, 0.414804, 0.142472, 0.142472]"
CCOC(=O)C1CC(C#N)C(O)C1NC(=O)OC(C)(C)C,"[-0.374919, 0.123429, -0.291516, 0.606546, -0.530439, -0.17613, -0.157755, -0.073853, 0.361393, -0.562182, 0.195339, -0.634775, 0.093093, -0.48771, 0.759632, -0.681108, -0.387629, 0.453641, -0.430591, -0.430591, -0.430591, 0.120665, 0.120665, 0.120665, 0.077587, 0.077587, 0.13156, 0.116102, 0.116102, 0.154415, 0.081413, 0.374355, 0.081982, 0.360631, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776, 0.124776]"
CC1=CS(=O)(=O)c2c(Br)cccc21,"[-0.382231, 0.225601, -0.399753, 1.173965, -0.656104, -0.656104, -0.194763, 0.128571, -0.087573, -0.133275, -0.038675, -0.112657, 0.035219, 0.146763, 0.146763, 0.146763, 0.237872, 0.14897, 0.132272, 0.138376]"
COc1ccc(OC)c(CC(=CC(=O)[O-])C(C)C)c1,"[-0.127772, -0.264102, 0.239302, -0.231241, -0.211731, 0.174025, -0.218321, -0.130789, 0.03413, -0.208589, 0.136876, -0.380924, 0.75144, -0.824015, -0.856466, 0.079722, -0.354777, -0.354777, -0.25686, 0.103184, 0.103184, 0.103184, 0.129243, 0.126669, 0.101586, 0.101586, 0.101586, 0.099131, 0.099131, 0.129582, 0.052783, 0.103967, 0.103967, 0.103967, 0.103967, 0.103967, 0.103967, 0.13022]"
Cc1c(C(=O)NCc2cccnc2N(C)C)n(C)c2c(C)cccc12,"[-0.345859, 0.017558, -0.097052, 0.541646, -0.670498, -0.379419, 0.010515, -0.045529, -0.071098, -0.161137, 0.098478, -0.450424, 0.290742, -0.173696, -0.220364, -0.220364, 0.023787, -0.225334, 0.041027, 0.088813, -0.365579, -0.18634, -0.135727, -0.145126, -0.052282, 0.117638, 0.117638, 0.117638, 0.344138, 0.086168, 0.086168, 0.11159, 0.126516, 0.089466, 0.100968, 0.100968, 0.100968, 0.100968, 0.100968, 0.100968, 0.118002, 0.118002, 0.118002, 0.118232, 0.118232, 0.118232, 0.108214, 0.105283, 0.108297]"
CCCC(C)C(=O)c1cc2c(cc1Br)NC(=O)CO2,"[-0.323245, -0.071149, -0.153603, -0.053025, -0.337286, 0.464086, -0.521107, -0.07988, -0.205424, 0.168386, 0.146176, -0.218498, 0.069564, -0.098643, -0.378547, 0.586369, -0.662411, -0.088273, -0.227302, 0.098454, 0.098454, 0.098454, 0.066537, 0.066537, 0.07173, 0.07173, 0.080752, 0.118137, 0.118137, 0.118137, 0.159191, 0.169643, 0.385366, 0.131275, 0.131275]"
S1C(SCC(=O)OC)=C(C#N)C(=O)NC12CCCCC2,"[-0.033316, 0.030607, 0.068822, -0.34103, 0.672959, -0.599568, -0.243211, -0.127207, -0.189935, 0.34047, -0.503882, 0.58644, -0.67453, -0.451787, 0.276944, -0.214116, -0.116275, -0.128155, -0.116275, -0.214116, 0.187883, 0.187883, 0.115871, 0.115871, 0.115871, 0.372249, 0.10765, 0.10765, 0.076022, 0.076022, 0.073422, 0.073422, 0.076022, 0.076022, 0.10765, 0.10765]"
COc1cccc(C(N)=[NH2+])c1OCc1nccn1C,"[-0.132877, -0.204018, 0.164031, -0.197065, -0.081409, -0.126728, -0.13724, 0.57052, -0.615184, -0.606194, 0.130236, -0.251499, -0.031733, 0.218649, -0.518328, -0.048745, -0.125381, 0.052354, -0.236139, 0.107004, 0.107004, 0.107004, 0.141869, 0.121658, 0.124544, 0.402401, 0.402401, 0.403259, 0.403259, 0.104137, 0.104137, 0.124136, 0.150743, 0.124398, 0.124398, 0.124398]"
Cc1ccsc1C([NH3+])C1CCCc2ccccc21,"[-0.364321, 0.120677, -0.178771, -0.18754, 0.044072, -0.128287, 0.158269, -0.46799, -0.061938, -0.166891, -0.115382, -0.163104, 0.069827, -0.161991, -0.105997, -0.108755, -0.156013, 0.025436, 0.11933, 0.11933, 0.11933, 0.136784, 0.165321, 0.100012, 0.395251, 0.395251, 0.395251, 0.092315, 0.076019, 0.076019, 0.074659, 0.074659, 0.084684, 0.084684, 0.108957, 0.104477, 0.105079, 0.121287]"
N#Cc1cnc(Cl)cc1I,"[-0.468306, 0.308594, -0.038844, 0.127851, -0.394422, 0.337028, -0.094804, -0.216107, 0.093396, 0.004551, 0.147573, 0.19349]"
CCCNC(=O)C1CCCN(C(=O)C2N=C(C)C(C)=C2C)C1,"[-0.324577, -0.105394, 0.037883, -0.405099, 0.558582, -0.690166, -0.12071, -0.139407, -0.13896, -0.025216, -0.153941, 0.501425, -0.666236, -0.024643, -0.56849, 0.33102, -0.408785, -0.016232, -0.346973, 0.086924, -0.364725, -0.036418, 0.100735, 0.100735, 0.100735, 0.0729, 0.0729, 0.068868, 0.068868, 0.343149, 0.098593, 0.0836, 0.0836, 0.092302, 0.092302, 0.081754, 0.081754, 0.12134, 0.143013, 0.143013, 0.143013, 0.122476, 0.122476, 0.122476, 0.128648, 0.128648, 0.128648, 0.086797, 0.086797]"
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]"
Cc1cncc(C(=O)OCC(C#N)Cc2ccco2)c1,"[-0.375697, 0.131801, 0.057967, -0.405824, 0.106082, -0.116789, 0.611766, -0.598278, -0.271704, 0.031826, -0.033894, 0.351178, -0.53136, -0.225304, 0.209818, -0.262933, -0.206639, 0.012598, -0.180012, -0.091442, 0.128448, 0.128448, 0.128448, 0.109171, 0.100724, 0.107149, 0.107149, 0.148381, 0.130927, 0.130927, 0.161691, 0.147458, 0.124979, 0.132941]"
CCCC(=O)Nc1sc2c(c1C#N)CC(C(C)C)OC2,"[-0.328378, -0.045144, -0.293515, 0.633697, -0.631262, -0.384201, 0.171099, 0.056619, -0.085687, 0.049316, -0.161961, 0.360123, -0.542697, -0.235861, 0.172747, 0.062364, -0.360233, -0.353697, -0.310071, 0.04706, 0.103614, 0.103614, 0.103614, 0.068679, 0.068679, 0.135462, 0.135462, 0.362251, 0.109025, 0.109025, 0.039342, 0.057378, 0.102837, 0.102837, 0.102837, 0.102837, 0.102837, 0.102837, 0.08326, 0.08326]"
CS(=O)(=O)c1c(N)ccc(Br)c1F,"[-0.557289, 1.233099, -0.676681, -0.676681, -0.386023, 0.363897, -0.635261, -0.226813, -0.061525, -0.073488, -0.10545, 0.273763, -0.133682, 0.211338, 0.211338, 0.211338, 0.367912, 0.367912, 0.150714, 0.141581]"
O=C1O[C@@]2(O)C(=C1C)C[C@H]1[C@@](O)(C(C)=C2)CC[C@@H]1C,"[-0.612586, 0.599873, -0.415041, 0.498365, -0.626289, 0.000961, -0.047894, -0.33506, -0.168922, -0.087195, 0.281694, -0.611557, 0.12343, -0.368876, -0.317636, -0.226501, -0.153627, 0.061974, -0.377183, 0.464564, 0.130667, 0.130667, 0.130667, 0.105777, 0.105777, 0.07503, 0.388722, 0.119348, 0.119348, 0.119348, 0.14192, 0.097125, 0.097125, 0.080245, 0.080245, 0.055484, 0.113336, 0.113336, 0.113336]"
CCN1C(=[NH2+])[C@H](C2CCOCC2)N=C1C(C)(C)C,"[-0.364156, 0.010889, -0.140527, 0.421801, -0.554912, 0.019968, 0.014268, -0.206332, 0.070712, -0.363332, 0.070712, -0.206332, -0.454005, 0.305619, 0.201404, -0.385133, -0.385133, -0.385133, 0.121847, 0.121847, 0.121847, 0.108362, 0.108362, 0.403452, 0.403452, 0.144816, 0.072894, 0.094599, 0.094599, 0.064771, 0.064771, 0.064771, 0.064771, 0.094599, 0.094599, 0.120585, 0.120585, 0.120585, 0.120585, 0.120585, 0.120585, 0.120585, 0.120585, 0.120585]"
Cc1sc2[nH]c(=O)n(C(C)(C)C(=O)[O-])c(=O)c2c1C,"[-0.353214, 0.015099, 0.003515, 0.186285, -0.395927, 0.66586, -0.643305, -0.291297, 0.21328, -0.392566, -0.392566, 0.661971, -0.807972, -0.813743, 0.539714, -0.563179, -0.255882, 0.085306, -0.347654, 0.129469, 0.129469, 0.129469, 0.401402, 0.123162, 0.123162, 0.123162, 0.123162, 0.123162, 0.123162, 0.119165, 0.119165, 0.119165]"
OC1COC([NH2+]CCc2ccccc2)C(O)C1O,"[-0.623133, 0.154897, -0.010714, -0.31749, 0.23496, -0.234432, 0.007657, -0.202459, 0.103453, -0.160976, -0.094829, -0.112394, -0.094829, -0.160976, 0.102104, -0.596699, 0.126604, -0.616029, 0.444696, 0.059172, 0.088248, 0.088248, 0.099627, 0.366293, 0.366293, 0.10497, 0.10497, 0.10672, 0.10672, 0.112979, 0.106471, 0.105801, 0.106471, 0.112979, 0.082617, 0.437968, 0.062736, 0.431305]"
[O-]C(=O)/C=C(\C=C\[C@@]1(O)C(C=O)=CC(=O)CC1(C)C)C,"[-0.804909, 0.746559, -0.862945, -0.347953, 0.19369, -0.12465, -0.183468, 0.268078, -0.584444, -0.011954, 0.330778, -0.42107, -0.202367, 0.545098, -0.559341, -0.329172, 0.176343, -0.374363, -0.38136, -0.377248, 0.131217, 0.100825, 0.116129, 0.385842, 0.091088, 0.155749, 0.144884, 0.130217, 0.118387, 0.115003, 0.105723, 0.11566, 0.106175, 0.119453, 0.122476, 0.125004, 0.120864]"
CCc1[nH+]c(-c2ccc(Cl)c(F)c2)c(N)n1N,"[-0.311671, -0.17134, 0.278104, -0.290397, -0.026741, 0.083365, -0.150047, -0.130965, 0.018563, -0.109283, 0.249134, -0.148029, -0.27389, 0.25086, -0.667217, 0.069763, -0.588095, 0.116778, 0.116778, 0.116778, 0.127203, 0.127203, 0.367086, 0.130304, 0.147678, 0.179489, 0.380381, 0.380381, 0.363913, 0.363913]"
CN1C(=O)COC2CN(S(=O)(=O)c3cccs3)CC12,"[-0.215294, -0.128582, 0.507447, -0.657096, -0.080617, -0.312654, 0.130234, -0.071014, -0.299229, 1.135719, -0.611649, -0.611649, -0.244058, -0.073284, -0.112746, -0.144894, 0.164072, -0.071873, 0.033671, 0.120219, 0.120219, 0.120219, 0.123883, 0.123883, 0.077073, 0.101882, 0.101882, 0.156644, 0.151016, 0.187432, 0.094639, 0.094639, 0.089869]"
C#CCn1c(-c2ccccc2F)c(C(=O)[O-])sc1=O,"[-0.365774, -0.013851, 0.011509, -0.12139, 0.107039, -0.083655, -0.09463, -0.120927, -0.05318, -0.224432, 0.267242, -0.157772, -0.214329, 0.740935, -0.802474, -0.790769, 0.003402, 0.450991, -0.597142, 0.280178, 0.132544, 0.132544, 0.126656, 0.117751, 0.119574, 0.149961]"
Cc1ccc2nc3c(c(C(=O)NC(C)C(N)=O)c2c1)CCCC3,"[-0.377782, 0.167618, -0.13868, -0.166689, 0.206377, -0.506226, 0.264106, 0.014391, -0.095338, 0.565856, -0.657895, -0.411778, 0.086263, -0.374492, 0.609725, -0.680398, -0.705186, 0.01276, -0.207343, -0.161403, -0.114328, -0.108843, -0.202004, 0.122658, 0.122658, 0.122658, 0.120117, 0.117993, 0.338736, 0.098636, 0.125607, 0.125607, 0.125607, 0.389528, 0.389528, 0.114364, 0.091384, 0.091384, 0.072221, 0.072221, 0.07249, 0.07249, 0.097698, 0.097698]"
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]"
ClC(Cl)=C(Cl)/C([N+]([O-])=O)=C1\N(C)CCN1,"[-0.039046, 0.092523, -0.029655, 0.015688, -0.080618, -0.193217, 0.61094, -0.530362, -0.566088, 0.32702, -0.091637, -0.218538, -0.045203, 0.019214, -0.344934, 0.105667, 0.134354, 0.103276, 0.09867, 0.095077, 0.090505, 0.087368, 0.358995]"
Nc1c(C(=O)[O-])nn2cc(Br)cnc12,"[-0.671445, 0.122407, -0.05923, 0.683273, -0.77249, -0.820782, -0.41359, 0.184079, -0.021819, 0.006598, -0.088543, 0.074162, -0.354204, 0.143732, 0.337956, 0.337956, 0.191595, 0.120348]"
O=C([O-])C1(c2ccccc2Br)COC1,"[-0.802253, 0.688316, -0.820356, -0.070016, 0.029792, -0.132637, -0.094355, -0.083624, -0.141409, 0.058517, -0.10713, 0.03647, -0.382698, 0.03647, 0.115916, 0.112295, 0.117426, 0.126469, 0.078202, 0.078202, 0.078202, 0.078202]"
CS(=O)(=O)c1sc(Cl)c2c1C(=O)CCC2,"[-0.569978, 1.230001, -0.668385, -0.668385, -0.206637, 0.177815, -0.003383, -0.014595, 0.048812, -0.073216, 0.511693, -0.551026, -0.261551, -0.102809, -0.15881, 0.2235, 0.2235, 0.2235, 0.128743, 0.128743, 0.088899, 0.088899, 0.102336, 0.102336]"
C#CCC1(C(=O)NC2CCc3ccccc32)CCC1,"[-0.42277, 0.041772, -0.149744, 0.03874, 0.542358, -0.711898, -0.43766, 0.133318, -0.17797, -0.155926, 0.074427, -0.158993, -0.102442, -0.114097, -0.137321, -0.008171, -0.176958, -0.125982, -0.176958, 0.278473, 0.116832, 0.116832, 0.358519, 0.068415, 0.088767, 0.088767, 0.086513, 0.086513, 0.111275, 0.105468, 0.106802, 0.107421, 0.087096, 0.087096, 0.078647, 0.078647, 0.087096, 0.087096]"
[NH3+]C1CCC1NS(=O)(=O)c1ccc(Cl)s1,"[-0.461773, 0.158601, -0.193616, -0.193079, 0.141215, -0.567909, 1.231737, -0.640321, -0.640321, -0.233209, -0.044076, -0.173105, 0.073457, -0.033746, 0.134049, 0.397382, 0.397382, 0.397382, 0.099939, 0.101849, 0.101849, 0.092867, 0.092867, 0.0668, 0.363824, 0.157739, 0.172216]"
CCOC1CN(S(=O)(=O)c2cccs2)C2COCC12,"[-0.368619, 0.124068, -0.355511, 0.162004, -0.068543, -0.331167, 1.13964, -0.618641, -0.599372, -0.245297, -0.071166, -0.105285, -0.151435, 0.169545, 0.077282, 0.010049, -0.358799, 0.034579, -0.117986, 0.113961, 0.118789, 0.114779, 0.055248, 0.053135, 0.065881, 0.087358, 0.100158, 0.146542, 0.149188, 0.188982, 0.066458, 0.080203, 0.07696, 0.081752, 0.070008, 0.10525]"
[NH3+]Cc1nnn(Cc2ccccc2F)c1C1CCCO1,"[-0.440431, 0.002634, 0.061071, -0.327129, -0.203265, 0.117749, -0.07331, -0.041202, -0.109608, -0.112135, -0.064271, -0.223293, 0.245521, -0.151361, 0.009131, 0.178993, -0.182588, -0.148822, 0.081357, -0.348472, 0.399531, 0.399531, 0.399531, 0.129424, 0.129424, 0.125228, 0.125228, 0.120068, 0.11316, 0.116456, 0.147304, 0.069105, 0.089427, 0.089427, 0.082435, 0.082435, 0.055857, 0.055857]"
OCC1C2c3c(cccc3)C(c3c2cccc3)C1C[NH+](C)C,"[-0.631023, 0.096525, -0.068574, -0.085734, 0.034398, 0.036101, -0.149741, -0.108312, -0.109105, -0.149985, -0.08736, 0.030105, 0.041262, -0.149973, -0.109017, -0.110088, -0.149477, -0.054338, -0.064754, 0.074074, -0.241352, -0.244263, 0.423511, 0.074488, 0.050192, 0.073329, 0.099777, 0.114658, 0.104289, 0.102119, 0.115144, 0.089301, 0.113478, 0.105294, 0.105253, 0.115551, 0.092552, 0.111435, 0.105093, 0.335494, 0.138941, 0.149288, 0.140792, 0.154381, 0.138459, 0.147813]"
COc1cccc(OC)c1C1[NH2+]CCc2cccc(O)c21,"[-0.131455, -0.193384, 0.245718, -0.2805, -0.026552, -0.2805, 0.245718, -0.193384, -0.131455, -0.227506, 0.133567, -0.240261, 0.017773, -0.189378, 0.089614, -0.199862, -0.073527, -0.263609, 0.302435, -0.535106, -0.132404, 0.106552, 0.106552, 0.106552, 0.127534, 0.11539, 0.127534, 0.106552, 0.106552, 0.106552, 0.092146, 0.3688, 0.3688, 0.100235, 0.100235, 0.10778, 0.10778, 0.108215, 0.105958, 0.13671, 0.457627]"
CCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C,"[-0.360388, 0.122903, -0.286037, 0.619373, -0.654998, -0.238819, -0.288252, 0.157031, -0.38456, -0.003295, -0.035547, -0.265578, 0.30918, -0.221362, -0.054727, 0.762283, -0.250487, -0.250487, -0.250487, -0.171733, 0.131206, -0.415809, 0.197248, -0.397027, 0.116074, 0.116074, 0.116074, 0.064063, 0.064063, 0.146842, 0.132624, 0.132624, 0.132624, 0.129677, 0.129677, 0.129677, 0.160676, 0.147513, 0.103711, 0.136126, 0.136126, 0.136126]"
Clc1c(OC)cc2[nH]c3c(c(=O)c2c1)CC(F)(F)CC3,"[-0.105922, 0.037044, 0.225196, -0.276808, -0.125549, -0.294684, 0.235058, -0.319218, 0.234095, -0.14728, 0.397573, -0.656999, -0.12229, -0.134591, -0.297537, 0.565338, -0.255686, -0.255686, -0.280187, -0.181241, 0.104522, 0.104522, 0.104522, 0.183954, 0.383166, 0.130182, 0.126695, 0.126695, 0.126353, 0.126353, 0.121205, 0.121205]"
O=C([O-])C1CCCc2sc(-c3nccs3)nc21,"[-0.818289, 0.714028, -0.847055, -0.159994, -0.13077, -0.116658, -0.146636, -0.017586, 0.04308, 0.130355, 0.121955, -0.400564, 0.051256, -0.215805, 0.118763, -0.422331, 0.153982, 0.094873, 0.084393, 0.084393, 0.081929, 0.081929, 0.099528, 0.099528, 0.127167, 0.188531]"
COc1ccc(CC#N)c(Br)c1OC,"[-0.132497, -0.197535, 0.174104, -0.218182, -0.124972, 0.054913, -0.223882, 0.392295, -0.568547, -0.036268, -0.082569, 0.099286, -0.257855, -0.124758, 0.11028, 0.11028, 0.11028, 0.139459, 0.132937, 0.169868, 0.169868, 0.101166, 0.101166, 0.101166]"
COC(=O)Cn1c(C(F)(F)F)nc2c1NCCC2,"[-0.128262, -0.250528, 0.631115, -0.590051, -0.206529, -0.04171, -0.003373, 0.731967, -0.246858, -0.246858, -0.246858, -0.501147, 0.079162, 0.204471, -0.421167, 0.030815, -0.145966, -0.159758, 0.11577, 0.11577, 0.11577, 0.172702, 0.172702, 0.331303, 0.068476, 0.068476, 0.085807, 0.085807, 0.089475, 0.089475]"
C#CCN1C(=O)CSc2nnc(COc3cccc(OC)c3)n21,"[-0.364869, -0.012777, -0.03894, -0.080878, 0.543153, -0.544659, -0.312972, 0.032066, 0.184016, -0.353169, -0.367509, 0.265602, -0.021488, -0.252141, 0.289996, -0.277126, -0.034635, -0.278188, 0.287034, -0.246819, -0.128904, -0.353717, -0.002942, 0.28363, 0.154986, 0.154986, 0.203052, 0.203052, 0.114901, 0.114901, 0.124349, 0.115473, 0.12774, 0.106022, 0.106022, 0.106022, 0.154729]"
CC(C)(C)OC(=O)NC(CO)c1cc2ccccc2o1,"[-0.430992, 0.45397, -0.430992, -0.430992, -0.382905, 0.756469, -0.681278, -0.493082, 0.066216, 0.075888, -0.619965, 0.176998, -0.300729, 0.015621, -0.135326, -0.126934, -0.093148, -0.204716, 0.199479, -0.208308, 0.124772, 0.124772, 0.124772, 0.124772, 0.124772, 0.124772, 0.124772, 0.124772, 0.124772, 0.360451, 0.088739, 0.074658, 0.074658, 0.425502, 0.175766, 0.120261, 0.105738, 0.107293, 0.138715]"
Cc1nc2c(c(N)c1-c1ccccc1)c(=O)n(C)c(=O)n2C,"[-0.40036, 0.323139, -0.523865, 0.350447, -0.329, 0.336642, -0.596371, -0.205563, 0.089443, -0.14506, -0.096031, -0.103253, -0.093129, -0.142489, 0.525488, -0.589481, -0.176875, -0.207972, 0.60104, -0.655086, -0.13796, -0.20184, 0.131806, 0.131806, 0.131806, 0.352652, 0.352652, 0.114182, 0.107081, 0.107607, 0.107081, 0.114182, 0.123561, 0.123561, 0.123561, 0.118866, 0.118866, 0.118866]"
Cc1ccc([NH+]=C(N)Nc2nc(C)cc(=O)[nH]2)c(C)c1,"[-0.377731, 0.171645, -0.158699, -0.175418, 0.130576, -0.394422, 0.646524, -0.647393, -0.485093, 0.588074, -0.578457, 0.410946, -0.412315, -0.430498, 0.623527, -0.691685, -0.439234, 0.103024, -0.3733, -0.224719, 0.122146, 0.122146, 0.122146, 0.121132, 0.134262, 0.390711, 0.407625, 0.407625, 0.411236, 0.143035, 0.143035, 0.143035, 0.171271, 0.374779, 0.126802, 0.126802, 0.126802, 0.120057]"
O=C1NCC/C(=N\OCC2CCCCC2)c2c1n(C)cc2,"[-0.718175, 0.536132, -0.406702, 0.034846, -0.223058, 0.21733, -0.309361, -0.14226, -0.000645, 0.003414, -0.153121, -0.118052, -0.123374, -0.118052, -0.153121, -0.062508, -0.075978, 0.105565, -0.235079, -0.073111, -0.250727, 0.369844, 0.083077, 0.083077, 0.113741, 0.113741, 0.06776, 0.06776, 0.059276, 0.0698, 0.0698, 0.062913, 0.062913, 0.063774, 0.063774, 0.062913, 0.062913, 0.0698, 0.0698, 0.123251, 0.123251, 0.123251, 0.144877, 0.134733]"
CC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)[O-])C1,"[-0.362823, 0.058422, 0.053854, -0.358786, -0.18848, -0.10492, 0.475213, -0.547914, -0.026792, -0.121057, -0.087223, -0.104437, -0.087223, -0.121057, -0.120555, 0.711398, -0.830935, -0.822264, -0.18005, 0.111209, 0.111209, 0.111209, 0.111209, 0.111209, 0.111209, 0.086299, 0.086299, 0.106397, 0.115651, 0.110055, 0.109997, 0.110055, 0.115651, 0.08967, 0.084153, 0.084153]"
COC1CC(C(=O)[O-])N(c2ncccc2C(F)(F)F)C1,"[-0.125696, -0.33871, 0.194693, -0.246748, 0.003019, 0.686509, -0.840909, -0.795456, -0.263101, 0.345643, -0.411524, 0.127013, -0.145207, -0.018423, -0.249231, 0.784708, -0.256822, -0.256822, -0.256822, -0.080526, 0.095736, 0.095736, 0.095736, 0.042754, 0.099991, 0.099991, 0.074084, 0.100221, 0.137476, 0.140078, 0.081306, 0.081306]"
O=C(OCC12OC34OC1CC(O)C2(C)C3(C)CC(=O)C(C)=C4)C,"[-0.637587, 0.72808, -0.28859, 0.002581, 0.167944, -0.397261, 0.39021, -0.40967, 0.145846, -0.275542, 0.231526, -0.612666, 0.017331, -0.36405, 0.054582, -0.373284, -0.316659, 0.488068, -0.545933, 0.054583, -0.36468, -0.18319, -0.512767, 0.097306, 0.107204, 0.07165, 0.12344, 0.113343, 0.033796, 0.428514, 0.112213, 0.121044, 0.116802, 0.119594, 0.126102, 0.111724, 0.134978, 0.126332, 0.121974, 0.130971, 0.131305, 0.164031, 0.15665, 0.175036, 0.177122]"
Clc1ncc(CN(C2=C([N+]([O-])=O)CCC(O)N2C)CC)cc1,"[-0.143973, 0.307017, -0.433426, 0.073291, 0.027058, -0.082976, -0.106115, 0.26782, -0.129021, 0.583215, -0.595209, -0.644374, -0.140435, -0.207062, 0.333921, -0.607007, -0.136808, -0.222442, 0.021618, -0.357381, -0.036727, -0.196545, 0.11327, 0.104025, 0.122312, 0.092748, 0.096208, 0.101707, 0.106795, 0.054329, 0.451792, 0.121395, 0.120526, 0.127678, 0.079244, 0.086044, 0.115204, 0.117551, 0.125383, 0.12677, 0.162578]"
CS(=O)(=O)n1nc(I)c2ccccc12,"[-0.576024, 1.259978, -0.582569, -0.582569, -0.111466, -0.324258, 0.100114, -0.016188, -0.042112, -0.100637, -0.105929, -0.068235, -0.179992, 0.147998, 0.232477, 0.232477, 0.232477, 0.117887, 0.113812, 0.117594, 0.135166]"
O=c1[nH]nc2cc(-c3ccccn3)nc(-c3ccccc3F)n12,"[-0.659478, 0.620052, -0.233761, -0.385982, 0.321167, -0.241544, 0.202809, 0.183397, -0.1505, -0.032787, -0.140925, 0.104692, -0.396103, -0.422839, 0.401457, -0.144856, -0.084072, -0.118746, -0.04199, -0.231874, 0.280481, -0.14965, -0.231741, 0.399361, 0.154737, 0.122378, 0.127204, 0.129569, 0.094173, 0.131498, 0.118936, 0.116849, 0.158091]"
NC1=NC(=O)C2=NCN(COCCOC(=O)c3ccccc3)C2=N1,"[-0.599693, 0.67069, -0.720117, 0.579296, -0.675509, 0.071004, -0.301427, 0.057241, -0.120925, 0.133005, -0.304096, 0.027131, 0.046171, -0.283652, 0.606381, -0.617554, -0.079449, -0.096473, -0.092705, -0.067705, -0.096838, -0.091046, 0.333281, -0.601544, 0.400659, 0.400866, 0.144942, 0.154304, 0.092097, 0.108094, 0.075063, 0.082914, 0.093791, 0.094247, 0.11789, 0.114275, 0.112084, 0.117756, 0.115552]"
C=CCn1nnc(S(=O)(=O)CC(=O)OCC)c1N,"[-0.320659, -0.064502, -0.053718, 0.048592, -0.1834, -0.224192, -0.236304, 1.200046, -0.671937, -0.671937, -0.493009, 0.701126, -0.606474, -0.29113, 0.128123, -0.367648, 0.344312, -0.633257, 0.143175, 0.143175, 0.110519, 0.124873, 0.124873, 0.23755, 0.23755, 0.071245, 0.071245, 0.120753, 0.120753, 0.120753, 0.384752, 0.384752]"
Cc1nc2ccccc2c(=O)n1NCc1ccco1,"[-0.445251, 0.428139, -0.549424, 0.243846, -0.170277, -0.052904, -0.102393, -0.074631, -0.138526, 0.494558, -0.622634, -0.056989, -0.329072, -0.092014, 0.1926, -0.246261, -0.207032, 0.020218, -0.179214, 0.16003, 0.16003, 0.16003, 0.125812, 0.116466, 0.118402, 0.11244, 0.284417, 0.101288, 0.101288, 0.164518, 0.149682, 0.132858]"
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(OC)/C=C(/OC)[C@H]([C@@H](OC)/C=C/c1ccccc1)C,"[-0.622079, 0.656451, -0.279094, -0.123242, -0.494734, 0.335647, -0.161204, -0.139966, -0.095215, 0.180148, -0.325012, -0.121081, -0.166396, -0.13876, 0.100106, -0.148964, -0.098031, -0.114457, -0.098031, -0.148964, -0.342652, 0.106767, 0.106767, 0.106767, 0.15093, 0.116712, 0.116712, 0.116712, 0.089665, 0.05803, 0.092411, 0.092411, 0.092411, 0.107852, 0.108933, 0.111223, 0.106564, 0.106066, 0.106564, 0.111223, 0.113605, 0.113605, 0.113605]"
[NH3+]C1CCc2c(c(C(F)(F)F)nn2-c2ccccc2)C1,"[-0.483851, 0.205254, -0.185489, -0.176968, 0.094023, -0.037633, -0.094056, 0.771285, -0.251317, -0.251317, -0.251317, -0.360894, 0.121781, 0.138662, -0.169509, -0.076464, -0.096382, -0.076464, -0.169509, -0.21232, 0.403182, 0.403182, 0.403182, 0.083735, 0.104096, 0.104096, 0.10977, 0.10977, 0.13526, 0.116479, 0.11074, 0.116479, 0.13526, 0.113629, 0.113629]"
CCC(C)c1nc2ccccc2n1CC1CCCO1,"[-0.324974, -0.093798, -0.007322, -0.350801, 0.305675, -0.59864, 0.151333, -0.169641, -0.118722, -0.108279, -0.183481, 0.088935, -0.091539, -0.099699, 0.181052, -0.187686, -0.155892, 0.075036, -0.377353, 0.1036, 0.1036, 0.1036, 0.076232, 0.076232, 0.062052, 0.113015, 0.113015, 0.113015, 0.122936, 0.108312, 0.108854, 0.127338, 0.104474, 0.104474, 0.05293, 0.090009, 0.090009, 0.086744, 0.086744, 0.059306, 0.059306]"
O=C(N(C)C)Cn1c(CC)c(Oc2ccc(C#N)cc2)c(CC)c1,"[-0.67369, 0.497199, -0.048907, -0.223014, -0.238265, -0.168215, 0.011095, 0.01821, -0.11328, -0.317284, 0.034355, -0.214356, 0.298117, -0.214702, -0.067894, -0.007208, 0.33362, -0.556112, -0.077478, -0.209501, -0.073112, -0.0811, -0.320205, -0.194801, 0.111878, 0.109807, 0.114846, 0.111911, 0.131967, 0.11569, 0.145207, 0.129656, 0.096868, 0.084569, 0.104591, 0.100555, 0.105987, 0.135897, 0.136161, 0.132888, 0.149406, 0.08394, 0.068836, 0.100041, 0.09657, 0.100503, 0.138754]"
CC(O)c1cnc(C2(c3ccccc3)CCC2)s1,"[-0.413, 0.295766, -0.642364, -0.070447, -0.034159, -0.410774, 0.173394, 0.062915, 0.052364, -0.147879, -0.093972, -0.109916, -0.093972, -0.147879, -0.171348, -0.121482, -0.171348, 0.005112, 0.124653, 0.124653, 0.124653, 0.061283, 0.434233, 0.132569, 0.108989, 0.107422, 0.1038, 0.107422, 0.108989, 0.085197, 0.085197, 0.079768, 0.079768, 0.085197, 0.085197]"
CCc1c(C#N)nnn1-c1nc2c(s1)CCCC2,"[-0.313275, -0.146922, 0.14908, 0.010776, 0.314763, -0.456922, -0.22316, -0.117464, 0.073663, 0.220572, -0.466717, 0.192615, -0.030501, 0.061243, -0.145985, -0.117447, -0.119721, -0.176282, 0.10069, 0.114902, 0.123635, 0.126458, 0.114528, 0.097145, 0.099812, 0.077513, 0.082053, 0.079827, 0.076166, 0.097586, 0.10137]"
CCC(C)C(CO)NS(=O)(=O)c1cncc(Cl)c1,"[-0.321264, -0.108134, 0.029092, -0.366054, 0.102353, 0.07427, -0.641141, -0.577907, 1.186545, -0.596566, -0.596566, -0.134595, 0.104048, -0.337551, 0.063153, 0.11958, -0.095619, -0.091249, 0.099593, 0.099593, 0.099593, 0.069032, 0.069032, 0.058857, 0.113211, 0.113211, 0.113211, 0.065406, 0.066206, 0.066206, 0.375636, 0.356584, 0.118369, 0.134203, 0.169658]"
CC(C)(O)c1c(Br)ccc(C#N)c1F,"[-0.441775, 0.440455, -0.441775, -0.641943, -0.130979, 0.125766, -0.090009, -0.159544, -0.051206, -0.083145, 0.330822, -0.495159, 0.257922, -0.116574, 0.127013, 0.127013, 0.127013, 0.127013, 0.127013, 0.127013, 0.4349, 0.145308, 0.15486]"
COc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,"[-0.136021, -0.224777, 0.291367, -0.227115, -0.063556, -0.114491, 0.570623, -0.556537, -0.392489, 0.404221, -0.605602, 0.653205, -0.690596, -0.159854, -0.205106, 0.096209, -0.063556, -0.227115, 0.11162, 0.11162, 0.11162, 0.144657, 0.132043, 0.37845, 0.12816, 0.12816, 0.12816, 0.132043, 0.144657]"
COc1ccc2nc3ccccc3nc2c1NC(C)=O,"[-0.139483, -0.180857, 0.181642, -0.175547, -0.147176, 0.185954, -0.403794, 0.187283, -0.163855, -0.072672, -0.067992, -0.168093, 0.189052, -0.35945, 0.117751, 0.035359, -0.387349, 0.678237, -0.491811, -0.725078, 0.117789, 0.110821, 0.110645, 0.150975, 0.131278, 0.123163, 0.119944, 0.118434, 0.125915, 0.321491, 0.155758, 0.151023, 0.170642]"
O=C(O[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2)[C@@H]1c2c(cccc2)N=C1,"[-0.592778, 0.64027, -0.30234, 0.230067, -0.265263, 0.125184, -0.028308, -0.239757, 0.137055, -0.258551, -0.186993, -0.182491, -0.198908, 0.022768, 0.171314, -0.161833, -0.0932, -0.096408, -0.1372, -0.440412, 0.147303, 0.065939, 0.124894, 0.127494, 0.1006, 0.335435, 0.146193, 0.144433, 0.14255, 0.099326, 0.123103, 0.124807, 0.101209, 0.095544, 0.094348, 0.105892, 0.187301, 0.127217, 0.110759, 0.111829, 0.110575, 0.131034]"
ClC(Cl)C(=O)N1C(=O)CC[C@@H]1C(=O)OCCC,"[-0.101838, 0.025105, -0.101838, 0.520895, -0.510448, -0.25328, 0.588228, -0.568567, -0.267868, -0.134638, 0.005997, 0.583254, -0.588381, -0.287665, 0.071828, -0.105869, -0.327773, 0.185126, 0.150546, 0.150546, 0.110003, 0.110003, 0.116953, 0.077756, 0.077756, 0.080443, 0.080443, 0.104428, 0.104428, 0.104428]"
Cc1ncn(Cc2ccc(Cl)cc2Cl)c1C(=O)[O-],"[-0.376758, 0.252194, -0.594661, 0.101945, 0.035906, -0.068484, 0.003126, -0.09119, -0.165003, 0.174875, -0.132122, -0.224833, 0.124754, -0.10688, -0.140009, 0.678021, -0.80097, -0.81035, 0.125317, 0.125317, 0.125317, 0.126534, 0.10127, 0.10127, 0.133467, 0.140378, 0.161568]"
CCNC(=O)n1nccc1C(C)Oc1ccccc1,"[-0.35659, 0.100655, -0.412713, 0.623469, -0.639063, -0.002059, -0.367684, 0.039678, -0.276583, 0.119572, 0.194331, -0.398484, -0.286804, 0.270605, -0.244756, -0.067703, -0.150744, -0.073311, -0.231045, 0.114718, 0.114718, 0.114718, 0.068597, 0.068597, 0.338568, 0.138203, 0.164509, 0.066444, 0.127609, 0.127609, 0.127609, 0.134447, 0.106326, 0.105782, 0.106326, 0.134447]"
CC(O)c1nnc2n1NC(c1ccccc1Cl)OC2C,"[-0.401892, 0.248223, -0.628246, 0.177392, -0.39317, -0.39317, 0.189315, 0.073317, -0.358171, 0.27002, -0.04014, -0.117296, -0.103686, -0.071701, -0.163166, 0.125018, -0.132846, -0.331039, 0.200439, -0.385805, 0.125701, 0.125701, 0.125701, 0.076441, 0.438696, 0.324731, 0.066371, 0.125915, 0.113761, 0.118565, 0.13306, 0.075229, 0.12891, 0.12891, 0.12891]"
CC(C)N1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.398971, 0.247564, -0.398971, -0.321734, 0.446335, -0.063997, -0.573563, 0.280081, -0.163068, -0.039814, -0.096305, -0.063379, -0.211702, 1.186984, -0.588643, -0.588643, 0.12472, 0.12472, 0.12472, 0.076379, 0.12472, 0.12472, 0.12472, 0.137249, 0.120873, 0.125429, 0.139574]"
C=CCNc1ccc2nonc2c1S(=O)(=O)NCC=C,"[-0.334889, -0.06524, 0.011251, -0.310425, 0.302926, -0.139108, -0.076537, 0.145478, -0.246334, 0.078144, -0.275281, 0.153418, -0.364917, 1.230985, -0.614947, -0.686798, -0.57169, 0.059621, -0.046888, -0.354171, 0.140771, 0.140771, 0.104541, 0.103566, 0.103566, 0.333971, 0.140401, 0.162547, 0.32555, 0.077366, 0.077366, 0.10818, 0.143403, 0.143403]"
CC(CCC(=O)[O-])(c1ccc(O)cc1)c1ccc(O)cc1,"[-0.379943, 0.113632, -0.151859, -0.280253, 0.754139, -0.828699, -0.87441, 0.021609, -0.119072, -0.240544, 0.326096, -0.587184, -0.257993, -0.120856, 0.025206, -0.107235, -0.249322, 0.32543, -0.594347, -0.238886, -0.121128, 0.11217, 0.11217, 0.11217, 0.074156, 0.074156, 0.10498, 0.10498, 0.105487, 0.131822, 0.470801, 0.131822, 0.105487, 0.105487, 0.131822, 0.470801, 0.131822, 0.105487]"
Cc1nc(SCC(=O)NC(C)(C#N)C(C)C)n(C2CCCC2)c1C,"[-0.375414, 0.176497, -0.569249, 0.175922, -0.075289, -0.302011, 0.597519, -0.619235, -0.441194, 0.255118, -0.42125, 0.326669, -0.525389, 0.049931, -0.363211, -0.363211, -0.104377, 0.128936, -0.182746, -0.1183, -0.1183, -0.182746, 0.101614, -0.381594, 0.128225, 0.128225, 0.128225, 0.167665, 0.167665, 0.287334, 0.143419, 0.143419, 0.143419, 0.080213, 0.114444, 0.114444, 0.114444, 0.114444, 0.114444, 0.114444, 0.071511, 0.088328, 0.088328, 0.073617, 0.073617, 0.073617, 0.073617, 0.088328, 0.088328, 0.135849, 0.135849, 0.135849]"
CC1CCCc2nc3c(O)c4ccccc4c(O)c3c(=O)n21,"[-0.395062, 0.182828, -0.180189, -0.100786, -0.233608, 0.398829, -0.513334, 0.106667, 0.169299, -0.515656, -0.003513, -0.125305, -0.082385, -0.096303, -0.129985, -0.060375, 0.287397, -0.500558, -0.248918, 0.547033, -0.631151, -0.212086, 0.120675, 0.120675, 0.120675, 0.067207, 0.088482, 0.088482, 0.081601, 0.081601, 0.115498, 0.115498, 0.424456, 0.111588, 0.114497, 0.114497, 0.134031, 0.437699]"
CC(C[NH3+])c1nc2cccc(C(=O)[O-])c2n1C(C)(C)CO,"[-0.351813, -0.052466, 0.030375, -0.43585, 0.323439, -0.566244, 0.156855, -0.171235, -0.106093, -0.138597, -0.130401, 0.702192, -0.803992, -0.812397, 0.0732, -0.154272, 0.281715, -0.426528, -0.426528, 0.0481, -0.598865, 0.120487, 0.120487, 0.120487, 0.102758, 0.095951, 0.095951, 0.396364, 0.396364, 0.396364, 0.124018, 0.112778, 0.114633, 0.130637, 0.130637, 0.130637, 0.130637, 0.130637, 0.130637, 0.073181, 0.073181, 0.432578]"
Cc1c(C(=O)Cn2ccnc2)sc2ccc(Cl)cc12,"[-0.368823, 0.120947, -0.179562, 0.497784, -0.518266, -0.181851, 0.045961, -0.122228, -0.046244, -0.541957, 0.098872, 0.02334, 0.012375, -0.105221, -0.148934, 0.151725, -0.144771, -0.18941, 0.018694, 0.136515, 0.136515, 0.136515, 0.156284, 0.156284, 0.156372, 0.12804, 0.148573, 0.138815, 0.14076, 0.142895]"
CCC([NH3+])C(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.340617, -0.137264, 0.173038, -0.474273, -0.04705, -0.372873, 0.181568, -0.380208, 0.108601, -0.160798, 0.777617, -0.252954, -0.252954, -0.252954, -0.090774, 0.069658, -0.055601, 0.110413, 0.110413, 0.110413, 0.086603, 0.086603, 0.072665, 0.397327, 0.397327, 0.397327, 0.099039, 0.116972, 0.116972, 0.116972, 0.119265, 0.169524]"
O=S(=O)(NCC(O)c1ccoc1)c1ccccc1F,"[-0.642203, 1.230512, -0.642203, -0.546854, -0.028823, 0.228358, -0.617874, -0.053415, -0.255577, 0.01847, -0.14626, -0.026555, -0.253457, -0.048557, -0.113652, -0.023377, -0.224491, 0.31448, -0.143889, 0.347566, 0.081201, 0.081201, 0.054262, 0.437238, 0.158716, 0.12948, 0.132242, 0.134378, 0.128727, 0.123106, 0.167248]"
O=C1Cn2c(nc(=O)c3sccc23)C1c1nc2ccccc2s1,"[-0.460565, 0.517977, -0.190806, -0.061459, 0.384623, -0.565859, 0.584939, -0.686615, -0.232853, 0.143767, -0.122706, -0.20213, 0.202872, -0.276573, 0.223573, -0.428786, 0.186119, -0.154332, -0.095762, -0.087481, -0.132823, -0.005952, 0.00183, 0.182349, 0.182349, 0.190565, 0.176065, 0.226638, 0.132903, 0.116319, 0.117552, 0.134259]"
Cc1ccc2c(c1)NC([NH+]1CC[NH+](CC3=CC=CC4N=CC=C34)CC1)O2,"[-0.37506, 0.152664, -0.186008, -0.198683, 0.149838, 0.141466, -0.252355, -0.455963, 0.367587, -0.110176, -0.070094, -0.069984, -0.007775, -0.095381, 0.007214, -0.10199, -0.121699, -0.098504, 0.108253, -0.511143, 0.153069, -0.216409, 0.046363, -0.069984, -0.070094, -0.282334, 0.117658, 0.117658, 0.117658, 0.111796, 0.144564, 0.139372, 0.36776, 0.137272, 0.349294, 0.146963, 0.146963, 0.142254, 0.142254, 0.334093, 0.140129, 0.140129, 0.141511, 0.119071, 0.120011, 0.14376, 0.116709, 0.151864, 0.142254, 0.142254, 0.146963, 0.146963]"
O=C1CCC2C(N1)C(c1ccccc1)C[NH+]2Cc1ccccc1,"[-0.740658, 0.609581, -0.253627, -0.162444, 0.045902, 0.092954, -0.412051, -0.073379, 0.075159, -0.155885, -0.095708, -0.110986, -0.095708, -0.155885, -0.069562, -0.021296, -0.102576, 0.068889, -0.150844, -0.090214, -0.099385, -0.090214, -0.150844, 0.135182, 0.135182, 0.105909, 0.105909, 0.131388, 0.086503, 0.356834, 0.104942, 0.120568, 0.105329, 0.108119, 0.105329, 0.120568, 0.126449, 0.126449, 0.310921, 0.13733, 0.13733, 0.125666, 0.109543, 0.108119, 0.109543, 0.125666]"
Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)C1CC1,"[-0.658706, 0.55284, -0.642222, 0.330232, 0.004908, -0.084793, -0.161664, 0.164454, -0.144405, -0.161664, -0.084793, -0.42096, -0.06505, 0.547456, -0.557281, -0.152304, -0.194436, -0.194436, 0.391745, 0.391745, 0.115579, 0.142924, 0.142924, 0.115579, 0.115717, 0.126653, 0.126653, 0.126653, 0.126653]"
Cc1cc(C(=O)N=[S@](C)(=O)c2cccs2)no1,"[-0.417156, 0.324737, -0.333637, 0.081813, 0.6126, -0.664768, -0.72623, 1.17329, -0.556603, -0.592179, -0.235268, -0.06388, -0.110925, -0.13694, 0.165946, -0.241853, -0.084429, 0.151949, 0.151949, 0.151949, 0.192449, 0.215928, 0.215928, 0.215928, 0.162638, 0.153403, 0.19336]"
CCn1c(C(=O)[O-])c(CC(=O)Nc2ccc(F)cc2)c2ccccc12,"[-0.351622, 0.029319, -0.05721, -0.067255, 0.692074, -0.794049, -0.807998, -0.036328, -0.281868, 0.613629, -0.655768, -0.417063, 0.219435, -0.16072, -0.220417, 0.281223, -0.173505, -0.220417, -0.16072, -0.047922, -0.136103, -0.133816, -0.111462, -0.195646, 0.114774, 0.11238, 0.11238, 0.11238, 0.08209, 0.08209, 0.121357, 0.121357, 0.358064, 0.132524, 0.147637, 0.147637, 0.132524, 0.087876, 0.10297, 0.102923, 0.123249]"
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]"
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(O)CO,"[-0.376486, 0.079085, 0.098943, -0.371241, -0.044773, -0.179179, 0.483173, -0.623511, -0.177876, -0.2022, 0.597746, -0.66491, -0.139418, -0.196466, 0.29408, -0.60664, 0.357108, -0.078901, -0.076094, 0.196162, -0.634867, 0.047483, -0.617225, 0.136852, 0.136852, 0.136852, 0.133015, 0.133015, 0.133015, 0.121017, 0.121017, 0.121017, 0.126305, 0.126305, 0.126305, 0.114385, 0.114385, 0.044237, 0.431173, 0.068627, 0.068627, 0.443006]"
s1c(NC(=[NH2+])C)nnc1-c1c(C(F)(F)F)cccc1,"[0.068304, 0.296477, -0.372648, 0.613945, -0.582508, -0.511563, -0.315322, -0.24196, 0.127384, 0.036707, -0.155842, 0.766402, -0.254299, -0.256166, -0.246879, -0.079605, -0.070689, -0.06387, -0.110669, 0.407539, 0.426579, 0.415411, 0.194156, 0.190856, 0.198495, 0.132488, 0.126651, 0.126287, 0.134338]"
COC(=O)NS(=O)(=O)C1=Cc2cccc3cccc1c23,"[-0.124891, -0.282065, 0.791646, -0.675369, -0.622184, 1.267612, -0.630486, -0.630486, -0.200682, -0.077664, 0.04483, -0.077159, -0.104283, -0.104951, 0.067487, -0.104951, -0.094493, -0.094762, 0.041701, -0.048706, 0.114579, 0.114579, 0.114579, 0.403829, 0.169225, 0.131668, 0.119341, 0.124388, 0.124388, 0.118174, 0.125109]"
O1c2c(cccc2)OC[C@@]1(OCC#C)[C]1[N]CCN1,"[-0.304898, 0.154349, 0.133109, -0.190869, -0.107362, -0.104249, -0.192694, -0.229753, -0.0703, 0.337262, -0.335648, 0.09693, -0.011585, -0.373821, 0.310125, -0.574424, 0.018071, 0.009782, -0.406999, 0.139004, 0.109131, 0.109131, 0.140319, 0.117282, 0.117282, 0.098237, 0.098237, 0.284244, 0.079319, 0.079319, 0.072854, 0.072854, 0.325762]"
[O-][N+](=O)c1ccc(N2N=C(C)[C@@H]([N+](=O)[O-])C2=O)cc1,"[-0.441922, 0.601001, -0.442157, 0.029593, -0.082679, -0.171302, 0.211739, -0.021925, -0.278109, 0.302991, -0.4189, -0.200711, 0.626696, -0.381494, -0.377507, 0.48764, -0.478108, -0.164118, -0.084939, 0.141611, 0.147457, 0.164028, 0.154583, 0.153968, 0.239021, 0.136288, 0.147256]"
Cc1cnc2c(c1)nc(-c1cccs1)n2C(C(=O)[O-])C(C)C,"[-0.372255, 0.109911, 0.028925, -0.390206, 0.228967, 0.131667, -0.174848, -0.569071, 0.305521, -0.094064, -0.124429, -0.118852, -0.177657, 0.092531, -0.105212, -0.041622, 0.679972, -0.809143, -0.802901, 0.099059, -0.3606, -0.3606, 0.121985, 0.121985, 0.121985, 0.094237, 0.139758, 0.145472, 0.136955, 0.168783, 0.092582, 0.06086, 0.103385, 0.103385, 0.103385, 0.103385, 0.103385, 0.103385]"
CSc1[nH]c2ccccc2c(=O)c1C(=O)Nc1ccccc1O,"[-0.341946, -0.06863, 0.231739, -0.291387, 0.225204, -0.188842, -0.055967, -0.107697, -0.084469, -0.11471, 0.429466, -0.63513, -0.309224, 0.576663, -0.60918, -0.396801, 0.122791, -0.180206, -0.136405, -0.090089, -0.248429, 0.240377, -0.528213, 0.14502, 0.14502, 0.14502, 0.365732, 0.14586, 0.119082, 0.118458, 0.109508, 0.325247, 0.123224, 0.108151, 0.105318, 0.14142, 0.464026]"
Cc1sc2c(c1C)C1C([NH3+])CCC(=O)N1CC2,"[-0.352154, 0.021128, -0.030615, -0.016871, -0.101715, 0.031691, -0.3563, 0.041889, 0.149456, -0.465327, -0.167582, -0.265319, 0.558172, -0.666652, -0.206306, -0.017447, -0.168618, 0.125913, 0.125913, 0.125913, 0.125362, 0.125362, 0.125362, 0.112022, 0.094206, 0.393696, 0.393696, 0.393696, 0.107325, 0.107325, 0.134498, 0.134498, 0.092986, 0.092986, 0.100903, 0.100903]"
CC1=COC(C)(CN(C(=O)C2(C)CC2)C(C)C)CC1,"[-0.361655, 0.017202, -0.034344, -0.238072, 0.317698, -0.431911, -0.126046, -0.172637, 0.489215, -0.687114, 0.076204, -0.364808, -0.248648, -0.248648, 0.230395, -0.393812, -0.393812, -0.221076, -0.142755, 0.11046, 0.11046, 0.11046, 0.095909, 0.125742, 0.125742, 0.125742, 0.097291, 0.097291, 0.118277, 0.118277, 0.118277, 0.121196, 0.121196, 0.121196, 0.121196, 0.047123, 0.114258, 0.114258, 0.114258, 0.114258, 0.114258, 0.114258, 0.095815, 0.095815, 0.085805, 0.085805]"
CCC(CC)N(C(=O)C1CC(=O)Nc2ccccc21)C1CC1,"[-0.320277, -0.134621, 0.128708, -0.134621, -0.320277, -0.217829, 0.50727, -0.656737, -0.107338, -0.284506, 0.628248, -0.705959, -0.408577, 0.193332, -0.199121, -0.085858, -0.119627, -0.13412, -0.011824, 0.088631, -0.243953, -0.243953, 0.102787, 0.102787, 0.102787, 0.079605, 0.079605, 0.055081, 0.079605, 0.079605, 0.102787, 0.102787, 0.102787, 0.102473, 0.135017, 0.135017, 0.37424, 0.137398, 0.111353, 0.110956, 0.108085, 0.072845, 0.126349, 0.126349, 0.126349, 0.126349]"
c1ccc2c(c1)CC1C[NH2+]Cc3cccc(c31)S2,"[-0.103009, -0.09774, -0.138188, 0.010044, 0.067796, -0.148404, -0.194561, -0.012174, -0.03659, -0.174395, -0.042627, 0.037797, -0.163537, -0.085248, -0.147688, 0.025441, -0.027621, -0.086968, 0.108306, 0.113405, 0.118804, 0.11735, 0.101867, 0.101867, 0.08331, 0.114886, 0.114886, 0.367287, 0.367287, 0.124189, 0.124189, 0.11893, 0.118897, 0.122212]"
Cc1c(Cl)ccc2c(C[NH3+])c3c(nc12)CC[NH+](C)C3,"[-0.358057, 0.042836, 0.094844, -0.115791, -0.145998, -0.129763, -0.025439, 0.032877, -0.019824, -0.432336, -0.050256, 0.247201, -0.417858, 0.167424, -0.227356, -0.028959, 0.039892, -0.251394, -0.086797, 0.119651, 0.119651, 0.119651, 0.137577, 0.13562, 0.136042, 0.136042, 0.39684, 0.39684, 0.39684, 0.127081, 0.127081, 0.121622, 0.121622, 0.341594, 0.145459, 0.145459, 0.145459, 0.147312, 0.147312]"
NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)co1,"[-0.671511, 0.585927, -0.713192, 0.060131, -0.154829, -0.204858, 1.251048, -0.664479, -0.664537, -0.594361, 0.198565, -0.197046, -0.115559, -0.130272, -0.11999, -0.180292, 0.099805, -0.096874, 0.412154, 0.380804, 0.185239, 0.362034, 0.053991, 0.07613, 0.087411, 0.068448, 0.069097, 0.066359, 0.068716, 0.070272, 0.070939, 0.086871, 0.076698, 0.177161]"
CC1Sc2ccc(C(C)(C[NH3+])CO)cc2NC1=O,"[-0.337876, -0.06741, -0.097029, -0.040422, -0.115765, -0.162823, 0.05839, 0.073495, -0.405433, -0.011056, -0.437642, 0.064991, -0.607117, -0.233677, 0.196577, -0.413558, 0.577508, -0.653295, 0.123604, 0.123604, 0.123604, 0.129826, 0.123662, 0.115948, 0.128232, 0.128232, 0.128232, 0.106106, 0.106106, 0.396845, 0.396845, 0.396845, 0.069047, 0.069047, 0.417591, 0.14678, 0.381988]"
Cc1nnc(-c2cccc(C#N)c2)n1C1CCN(C(C)C)C1=O,"[-0.429354, 0.36627, -0.412519, -0.38873, 0.253988, 0.016692, -0.088911, -0.075805, -0.089516, 0.044966, 0.323795, -0.505331, -0.128607, -0.119091, 0.018995, -0.196203, -0.01861, -0.161404, 0.223351, -0.394601, -0.395734, 0.469196, -0.65359, 0.156578, 0.156578, 0.156578, 0.129866, 0.135266, 0.140997, 0.157378, 0.121261, 0.1168, 0.1168, 0.083855, 0.083855, 0.057643, 0.121217, 0.121217, 0.121217, 0.121217, 0.121217, 0.121217]"
N#CC(C#N)=c1[nH]c2ccccc2c1=Cc1ccccc1,"[-0.532633, 0.336245, -0.200522, 0.336245, -0.532633, 0.245977, -0.295393, 0.184986, -0.191163, -0.07714, -0.121025, -0.099696, -0.036056, -0.034709, -0.056717, 0.102955, -0.143355, -0.088724, -0.101976, -0.088724, -0.143355, 0.373046, 0.144144, 0.114721, 0.11424, 0.10302, 0.126317, 0.116781, 0.110372, 0.107623, 0.110372, 0.116781]"
NC1=NCN(CC(O)CO)c2nc(SCc3ccccc3)[nH]c21,"[-0.705807, 0.430509, -0.684535, 0.166297, -0.21148, -0.077424, 0.19995, -0.630801, 0.046693, -0.632539, 0.265072, -0.55158, 0.297829, -0.091209, -0.168635, 0.102564, -0.146543, -0.098048, -0.100609, -0.098048, -0.146543, -0.283271, -0.105872, 0.369773, 0.369773, 0.046493, 0.046493, 0.085748, 0.085748, 0.044961, 0.416902, 0.066667, 0.066667, 0.454, 0.117956, 0.117956, 0.112908, 0.110273, 0.108608, 0.110273, 0.112908, 0.379923]"
O=C1N[C](N)N=C(NC[C@@H](O)C)/C1=N/[N]c1ccccc1,"[-0.694096, 0.561981, -0.48365, 0.644391, -0.679056, -0.684403, 0.40616, -0.31913, -0.075428, 0.288378, -0.643332, -0.412976, -0.18476, -0.061689, -0.283997, 0.167277, -0.169157, -0.088036, -0.110448, -0.088036, -0.169157, 0.403929, 0.402823, 0.402823, 0.319199, 0.080413, 0.080413, 0.048445, 0.435468, 0.121231, 0.121231, 0.121231, 0.110519, 0.107586, 0.105748, 0.107586, 0.110519]"
Cn1c(=O)oc2cc3c(cc12)C(c1cccc(Cl)c1F)CC(=O)N3,"[-0.193235, -0.108034, 0.661894, -0.65921, -0.276803, 0.188437, -0.280527, 0.194515, -0.028428, -0.193241, 0.053962, 0.008311, -0.027935, -0.125039, -0.087103, -0.14583, 0.037019, -0.110536, 0.178431, -0.136245, -0.306194, 0.626873, -0.701466, -0.398177, 0.128015, 0.128015, 0.128015, 0.181207, 0.134978, 0.089688, 0.122346, 0.118767, 0.144518, 0.140493, 0.140493, 0.372027]"
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]"
Cn1ncc(COc2ccccc2CC(N)=O)c1C(F)(F)F,"[-0.271009, 0.250906, -0.369621, -0.048087, -0.008546, 0.040454, -0.232144, 0.206342, -0.234103, -0.078647, -0.130317, -0.139123, 0.011678, -0.305745, 0.6761, -0.700803, -0.750306, -0.189224, 0.772762, -0.232669, -0.251279, -0.257263, 0.139787, 0.139787, 0.139787, 0.141405, 0.089586, 0.089586, 0.126275, 0.108653, 0.105341, 0.106259, 0.131206, 0.131206, 0.395884, 0.395884]"
c1nc2c(n1CC1CC1)C(COCC1CCOCC1)C[NH2+]C2,"[0.109813, -0.558339, 0.093161, 0.005989, -0.012459, -0.047019, -0.031482, -0.237035, -0.237035, -0.055303, 0.040013, -0.322466, 0.030909, -0.007928, -0.206128, 0.075148, -0.368389, 0.075148, -0.206128, -0.035204, -0.190674, -0.039918, 0.129249, 0.092134, 0.092134, 0.093782, 0.117497, 0.117497, 0.117497, 0.117497, 0.097493, 0.068513, 0.068513, 0.066488, 0.066488, 0.050279, 0.089694, 0.089694, 0.059173, 0.059173, 0.059173, 0.059173, 0.089694, 0.089694, 0.116816, 0.116816, 0.379225, 0.379225, 0.121359, 0.121359]"
Cc1ccc(C[NH+]2CC(C(C)O)[NH2+]CC2C(C)O)cc1F,"[-0.361468, 0.047758, -0.132601, -0.167156, 0.094112, -0.110642, -0.02754, -0.111631, 0.056122, 0.260129, -0.42069, -0.634524, -0.212563, -0.071743, 0.019314, 0.256035, -0.430056, -0.63426, -0.284442, 0.236558, -0.155965, 0.12691, 0.123705, 0.122567, 0.11934, 0.131811, 0.1362, 0.143908, 0.332487, 0.140275, 0.136817, 0.132351, 0.062414, 0.132946, 0.132315, 0.122625, 0.452188, 0.359869, 0.379461, 0.143149, 0.154215, 0.124895, 0.0754, 0.125347, 0.134143, 0.135157, 0.43621, 0.168547]"
COc1c(C)cc(C)c2sc(NCC[NH+]3CCOCC3)nc12,"[-0.124335, -0.20944, 0.115049, 0.048333, -0.356746, -0.236405, 0.106507, -0.359555, -0.091275, -0.048736, 0.327137, -0.370907, -0.005965, -0.06776, 0.013298, -0.089278, 0.048076, -0.325119, 0.048076, -0.089278, -0.492722, 0.089823, 0.097293, 0.097293, 0.097293, 0.114572, 0.114572, 0.114572, 0.115263, 0.117199, 0.117199, 0.117199, 0.34564, 0.089908, 0.089908, 0.133189, 0.133189, 0.330725, 0.131127, 0.131127, 0.080425, 0.080425, 0.080425, 0.080425, 0.131127, 0.131127]"
Cc1ccc(Br)c(C2(O)CC[NH2+]CC2)c1F,"[-0.359648, 0.041477, -0.120947, -0.168683, 0.095199, -0.134148, -0.158586, 0.353186, -0.589884, -0.259571, 0.017553, -0.193783, 0.017553, -0.259571, 0.205979, -0.131157, 0.123763, 0.123763, 0.123763, 0.128214, 0.124576, 0.430927, 0.114059, 0.114059, 0.099021, 0.099021, 0.368851, 0.368851, 0.099021, 0.099021, 0.114059, 0.114059]"
O=c1[nH]c(SCCc2cccs2)nc2[nH]ncc12,"[-0.6668, 0.597318, -0.402748, 0.382189, -0.074817, -0.129146, -0.143935, 0.041524, -0.187212, -0.121639, -0.203617, 0.034296, -0.508237, 0.3513, -0.153125, -0.336974, 0.023818, -0.271588, 0.389234, 0.105109, 0.105109, 0.108162, 0.108162, 0.13518, 0.129325, 0.160754, 0.381913, 0.146443]"
[O-]C(=O)C1C(C(=O)N(CC(=O)NOCc2ccccc2)C)CCCC1,"[-0.810113, 0.71614, -0.851064, -0.121029, -0.110478, 0.502263, -0.636894, -0.114846, -0.172172, 0.551861, -0.632239, -0.285788, -0.177179, -0.018561, 0.054696, -0.137197, -0.096143, -0.101574, -0.094121, -0.147511, -0.220942, -0.131582, -0.120098, -0.123026, -0.13325, 0.082958, 0.077452, 0.146379, 0.113087, 0.334877, 0.103179, 0.092822, 0.111328, 0.10924, 0.106507, 0.107489, 0.112823, 0.125643, 0.113762, 0.098423, 0.077834, 0.079479, 0.072429, 0.070083, 0.065634, 0.06983, 0.067362, 0.072227]"
COc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCC2)cc1,"[-0.126701, -0.249206, 0.262212, -0.227437, -0.099313, 0.021987, 0.002094, -0.308034, 0.23974, -0.20388, 0.373281, -0.604842, 0.007906, -0.379725, 0.057285, 0.166487, -0.468871, 0.177848, -0.184173, -0.11095, -0.11095, -0.184173, -0.099313, -0.227437, 0.105876, 0.105876, 0.105876, 0.132432, 0.114441, 0.385224, 0.15406, 0.311934, 0.043612, 0.078695, 0.078695, 0.063797, 0.063797, 0.063797, 0.063797, 0.078695, 0.078695, 0.114441, 0.132432]"
COC(CC[NH+]1CC[NH2+]CC1)(OC)c1ccc(C)cc1C,"[-0.121728, -0.320007, 0.423639, -0.287262, -0.031739, -0.008826, -0.088101, -0.036662, -0.186914, -0.036662, -0.088101, -0.320007, -0.121728, -0.124339, -0.110048, -0.176129, 0.169017, -0.37655, -0.229035, 0.146314, -0.378099, 0.094907, 0.094907, 0.094907, 0.122627, 0.122627, 0.110482, 0.110482, 0.332466, 0.150519, 0.150519, 0.136129, 0.136129, 0.369297, 0.369297, 0.136129, 0.136129, 0.150519, 0.150519, 0.094907, 0.094907, 0.094907, 0.105738, 0.112154, 0.119264, 0.119264, 0.119264, 0.117889, 0.118692, 0.118692, 0.118692]"
COC(OC)(OC)C(C)(C)c1ccc(F)cc1F,"[-0.113417, -0.342264, 0.540628, -0.342264, -0.113417, -0.342264, -0.113417, 0.083991, -0.370084, -0.370084, -0.075448, -0.082228, -0.266687, 0.327473, -0.168429, -0.369738, 0.281841, -0.135265, 0.094698, 0.094698, 0.094698, 0.094698, 0.094698, 0.094698, 0.094698, 0.094698, 0.094698, 0.111621, 0.111621, 0.111621, 0.111621, 0.111621, 0.111621, 0.12236, 0.146587, 0.180123]"
Cc1ccccc1S(=O)CC(=O)NC(C)C(=O)N1CCCCC1,"[-0.383754, 0.159753, -0.150798, -0.057388, -0.09324, -0.106256, -0.130393, 0.621741, -0.673125, -0.403511, 0.61558, -0.691678, -0.420189, 0.093191, -0.372801, 0.449433, -0.659463, -0.146685, -0.017924, -0.138117, -0.117314, -0.145012, -0.025017, 0.12455, 0.126921, 0.132622, 0.129043, 0.120502, 0.123916, 0.127505, 0.203702, 0.138918, 0.35709, 0.041825, 0.131976, 0.137189, 0.135634, 0.087131, 0.07918, 0.07209, 0.086709, 0.061232, 0.076908, 0.093137, 0.083108, 0.077517, 0.044561]"
CCC(C)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2C)C1,"[-0.317693, -0.145752, 0.158678, -0.39521, -0.07736, 0.09683, -0.363599, 0.351317, -0.318929, 0.579622, -0.672153, -0.479053, 0.684741, -0.656667, -0.253515, 0.115838, -0.165422, -0.065667, -0.146736, 0.103379, -0.117168, 0.044362, -0.365407, -0.023554, 0.104648, 0.104648, 0.104648, 0.095084, 0.095084, 0.100599, 0.131088, 0.131088, 0.131088, 0.341663, 0.138603, 0.138603, 0.350127, 0.401261, 0.146161, 0.127046, 0.138769, 0.131714, 0.131714, 0.131714, 0.126887, 0.126887]"
CCC(C)C(=O)c1cc2c(cc1Cl)OCCO2,"[-0.324939, -0.090609, -0.0524, -0.354268, 0.483525, -0.544848, -0.098451, -0.196903, 0.145544, 0.166891, -0.255504, 0.113696, -0.104962, -0.252712, 0.01685, 0.018352, -0.262167, 0.102681, 0.102681, 0.102681, 0.067636, 0.067636, 0.10602, 0.109642, 0.109642, 0.109642, 0.15943, 0.165862, 0.097338, 0.097338, 0.097338, 0.097338]"
COCCn1c(Cn2nnc3ccccc23)cc(C)c1C,"[-0.130099, -0.303687, 0.037906, -0.06375, -0.048863, 0.06773, -0.095792, 0.121268, -0.156595, -0.349519, 0.126425, -0.137463, -0.104701, -0.075604, -0.164422, 0.071635, -0.370302, -0.004637, -0.33428, 0.088613, -0.377295, 0.094418, 0.094418, 0.094418, 0.065878, 0.065878, 0.099276, 0.099276, 0.118454, 0.118454, 0.134359, 0.117261, 0.118836, 0.135546, 0.139753, 0.110266, 0.110266, 0.110266, 0.12547, 0.12547, 0.12547]"
CC(=CC(=O)NCC[NH+]1CCOCC1)CCc1ccccc1,"[-0.385572, 0.261639, -0.390307, 0.592598, -0.671496, -0.413797, 0.002757, -0.074763, -0.000172, -0.077589, 0.048886, -0.322516, 0.048886, -0.077589, -0.186351, -0.162181, 0.107095, -0.164336, -0.096486, -0.118125, -0.096486, -0.164336, 0.124704, 0.124704, 0.124704, 0.140555, 0.346022, 0.091751, 0.091751, 0.120944, 0.120944, 0.334616, 0.126045, 0.126045, 0.079475, 0.079475, 0.079475, 0.079475, 0.126045, 0.126045, 0.092827, 0.092827, 0.087955, 0.087955, 0.112398, 0.103828, 0.103447, 0.103828, 0.112398]"
Cc1nn(-c2ccc(Br)cn2)nc1N,"[-0.376078, 0.161448, -0.365368, 0.219626, 0.296065, -0.182036, -0.059558, 0.045464, -0.12052, 0.073867, -0.426763, -0.494448, 0.329183, -0.684099, 0.138785, 0.138785, 0.138785, 0.138661, 0.151587, 0.119652, 0.378482, 0.378482]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)CC[C@H]3[C@@H](CCCC)[C@@H](O)O4,"[-0.225784, -0.174819, 0.117699, 0.302785, -0.420339, 0.479469, -0.453176, -0.260369, -0.140833, -0.090939, 0.051759, -0.361402, -0.157737, -0.157811, -0.059014, -0.1075, -0.156552, -0.125815, -0.073298, -0.330609, 0.406613, -0.641805, -0.418389, 0.065613, 0.151172, 0.144448, 0.144442, 0.114225, 0.10818, 0.07889, 0.093512, 0.081093, 0.051405, 0.106615, 0.106536, 0.103901, 0.079118, 0.077417, 0.083176, 0.083667, 0.078035, 0.069949, 0.076918, 0.075979, 0.073436, 0.069284, 0.064661, 0.06331, 0.097805, 0.094922, 0.097696, 0.022928, 0.439536]"
CC(C)CC1C(=O)N2CC[NH+](CC3CC3)CC2C(=O)N1C,"[-0.364202, 0.128034, -0.364202, -0.218214, -0.002207, 0.490315, -0.624198, -0.183088, -0.044858, -0.071222, -0.00347, -0.055136, -0.037928, -0.236767, -0.236767, -0.095548, -0.028959, 0.491756, -0.646935, -0.125801, -0.215344, 0.105469, 0.105469, 0.105469, 0.042364, 0.105469, 0.105469, 0.105469, 0.1009, 0.1009, 0.111552, 0.11849, 0.11849, 0.132657, 0.132657, 0.336383, 0.122483, 0.122483, 0.103464, 0.118013, 0.118013, 0.118013, 0.118013, 0.1394, 0.1394, 0.145325, 0.12431, 0.12431, 0.12431]"
COc1ccc(N2CC(=O)c3cc(C#N)c(N)nc32)cc1,"[-0.129598, -0.253394, 0.245563, -0.206484, -0.159742, 0.164461, -0.110129, -0.178322, 0.478692, -0.598266, -0.238532, 0.004102, -0.169978, 0.344785, -0.557742, 0.46776, -0.622422, -0.506224, 0.362739, -0.170419, -0.220612, 0.105676, 0.105676, 0.105676, 0.132793, 0.119583, 0.148485, 0.148485, 0.151874, 0.391569, 0.391569, 0.119583, 0.132793]"
BrC(=C)CN(C#N)CC(Br)=C,"[-0.141547, 0.143392, -0.358571, -0.078776, -0.112997, 0.434023, -0.679233, -0.078776, 0.143392, -0.141547, -0.358571, 0.173564, 0.173564, 0.133739, 0.133739, 0.133739, 0.133739, 0.173564, 0.173564]"
Clc1ccc(C(=O)N2C(=O)N(c3ccccc3)CC2=O)cc1,"[-0.130324, 0.175179, -0.161981, -0.054198, -0.079244, 0.58165, -0.543473, -0.346954, 0.608726, -0.558451, -0.16678, 0.195275, -0.191853, -0.078458, -0.120293, -0.082183, -0.197558, -0.199237, 0.606481, -0.534644, -0.061711, -0.157775, 0.150122, 0.132188, 0.119693, 0.112447, 0.108608, 0.113737, 0.136058, 0.175717, 0.176793, 0.127745, 0.144696]"
Clc1ccc(-c2n3c([n+](CC#N)c2)CCC3)cc1,"[-0.1412, 0.161335, -0.156139, -0.103397, 0.029408, 0.086841, -0.021319, 0.265279, 0.025552, -0.108604, 0.343461, -0.480514, -0.145459, -0.221312, -0.120287, -0.02928, -0.099241, -0.153307, 0.143149, 0.129886, 0.201013, 0.213446, 0.201723, 0.137753, 0.144955, 0.102505, 0.10304, 0.111196, 0.111913, 0.126242, 0.141362]"
CCOC(=O)c1ccc(Cl)c2c(=O)cc(C)sc12,"[-0.364433, 0.125763, -0.280703, 0.60828, -0.591104, -0.108962, -0.052955, -0.15666, 0.161321, -0.100874, -0.11628, 0.479211, -0.589481, -0.316374, 0.192031, -0.381663, 0.022264, 0.040776, 0.120254, 0.120254, 0.120254, 0.076123, 0.076123, 0.158553, 0.153466, 0.160151, 0.148222, 0.148222, 0.148222]"
Cc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)CC(c1cccs1)C2,"[-0.411593, 0.408845, -0.540762, 0.505928, -0.129914, -0.045992, -0.068365, 0.043808, -0.249574, -0.068365, -0.045992, -0.535928, 0.346, -0.29355, 0.510825, -0.590284, -0.298394, 0.031407, 0.008671, -0.186891, -0.121178, -0.205363, 0.032448, -0.245339, 0.138, 0.138, 0.138, 0.102865, 0.102865, 0.13704, 0.13704, 0.343629, 0.144028, 0.144028, 0.144028, 0.13704, 0.13704, 0.102865, 0.102865, 0.127339, 0.127339, 0.08299, 0.13474, 0.130162, 0.159049, 0.119301, 0.119301]"
c1ccc(Cn2nnnc2C2(c3ccccc3)CCC2)cc1,"[-0.097058, -0.093386, -0.149217, 0.071557, -0.0959, 0.108416, -0.162762, -0.151307, -0.364883, 0.233124, 0.055722, 0.054427, -0.149925, -0.096513, -0.107462, -0.096513, -0.149925, -0.183094, -0.133732, -0.183094, -0.149217, -0.093386, 0.108288, 0.110637, 0.120154, 0.121346, 0.121346, 0.113708, 0.108961, 0.108288, 0.108961, 0.113708, 0.09971, 0.09971, 0.08455, 0.08455, 0.09971, 0.09971, 0.120154, 0.110637]"
Nc1ncnc2c1ncn2C(=O)NC1CCCCC1,"[-0.631668, 0.451007, -0.570222, 0.292362, -0.549774, 0.312519, -0.042777, -0.440039, 0.166942, -0.199263, 0.679454, -0.668172, -0.453758, 0.186419, -0.191781, -0.117546, -0.132035, -0.119465, -0.18308, 0.393799, 0.388148, 0.090514, 0.161576, 0.362807, 0.058445, 0.082214, 0.087471, 0.070311, 0.069895, 0.069227, 0.068462, 0.070026, 0.070096, 0.079903, 0.087984]"
Cc1cc(C(=O)C(C#N)c2nc(-c3c(F)cccc3F)cs2)no1,"[-0.420376, 0.32683, -0.318061, 0.076202, 0.457368, -0.418802, -0.18392, 0.334129, -0.46477, 0.174817, -0.408038, 0.219765, -0.206969, 0.291255, -0.146861, -0.260129, -0.023242, -0.259872, 0.291479, -0.148962, -0.246421, 0.108632, -0.227839, -0.056934, 0.155353, 0.155353, 0.155353, 0.199438, 0.211182, 0.154187, 0.125194, 0.154187, 0.200472]"
O=c1oc(OC)nn1[C@H](c1ccc(-c2ccccc2)cc1)C,"[-0.584888, 0.650689, -0.31524, 0.554471, -0.201756, -0.133176, -0.485148, -0.08944, 0.137285, 0.025229, -0.139214, -0.134849, 0.062431, 0.062442, -0.149841, -0.094076, -0.109543, -0.095333, -0.148421, -0.137234, -0.120557, -0.377861, 0.127546, 0.127546, 0.127546, 0.07914, 0.110377, 0.112475, 0.110381, 0.10708, 0.103866, 0.10708, 0.110381, 0.112475, 0.110377, 0.12592, 0.12592, 0.12592]"
CC[NH2+]C1CCC(CC)CC1n1cnc(C)c1C,"[-0.356919, 0.045504, -0.227676, 0.09535, -0.189459, -0.164979, 0.030795, -0.102952, -0.325995, -0.222464, 0.062682, -0.05458, 0.090716, -0.603537, 0.156353, -0.370209, 0.087345, -0.379175, 0.121674, 0.121674, 0.121674, 0.103217, 0.103217, 0.362793, 0.362793, 0.097539, 0.104989, 0.104989, 0.080334, 0.080334, 0.046831, 0.065708, 0.065708, 0.100538, 0.100538, 0.100538, 0.096477, 0.096477, 0.098955, 0.122492, 0.122666, 0.122666, 0.122666, 0.133903, 0.133903, 0.133903]"
N#CC([NH2+]CC(F)(F)F)c1ccccc1Br,"[-0.399026, 0.273335, 0.070496, -0.181644, -0.247624, 0.774145, -0.241369, -0.241369, -0.241369, -0.018015, -0.110589, -0.085721, -0.051061, -0.132153, 0.061116, -0.059457, 0.20372, 0.320356, 0.320356, 0.212813, 0.212813, 0.156583, 0.126448, 0.131023, 0.14619]"
Fc1cc(C2[NH2+]C(C(=O)OC)(CC)C3C(=O)N(CC)C(=O)C23)ccc1,"[-0.168167, 0.309921, -0.274887, 0.053427, 0.126519, -0.284816, 0.130489, 0.531361, -0.533947, -0.189513, -0.137842, -0.150542, -0.332051, -0.194185, 0.516792, -0.522106, -0.209095, 0.046073, -0.357431, 0.540933, -0.545432, -0.187211, -0.167506, -0.048626, -0.230275, 0.172246, 0.129201, 0.375928, 0.368595, 0.130765, 0.12115, 0.117616, 0.115903, 0.093959, 0.11712, 0.117193, 0.109531, 0.172948, 0.092851, 0.089304, 0.129018, 0.117918, 0.115812, 0.182242, 0.136927, 0.118542, 0.153347]"
CC(C)CC([NH3+])C(O)(c1ccccc1)c1ccccc1,"[-0.365258, 0.126454, -0.365258, -0.231189, 0.117999, -0.45036, 0.218169, -0.60625, 0.004979, -0.130029, -0.09198, -0.101907, -0.09198, -0.130029, 0.004979, -0.130029, -0.09198, -0.101907, -0.09198, -0.130029, 0.105367, 0.105367, 0.105367, 0.037259, 0.105367, 0.105367, 0.105367, 0.091671, 0.091671, 0.095064, 0.38871, 0.38871, 0.38871, 0.444739, 0.108305, 0.108342, 0.106133, 0.108342, 0.108305, 0.108305, 0.108342, 0.106133, 0.108342, 0.108305]"
Cn1cnc2c1c(=O)n(CC(=O)Nn1cccc1)c(=O)n2C,"[-0.238968, 0.102552, 0.136041, -0.535503, 0.28617, -0.180361, 0.507984, -0.601937, -0.225426, -0.160946, 0.570186, -0.610973, -0.35371, 0.19343, -0.147591, -0.225129, -0.219339, -0.140845, 0.59708, -0.633845, -0.131933, -0.197713, 0.133893, 0.133893, 0.133893, 0.175309, 0.15637, 0.15637, 0.36733, 0.146572, 0.137296, 0.137296, 0.146572, 0.128659, 0.128659, 0.128659]"
CCOCC1CC1(Br)Br,"[-0.369219, 0.118105, -0.33843, 0.056323, -0.073497, -0.285289, 0.151697, -0.138856, -0.119617, 0.11421, 0.11421, 0.11421, 0.052681, 0.052681, 0.059018, 0.059018, 0.121362, 0.155698, 0.155698]"
Cc1nc(N)nc(C(c2ccccc2)c2ccccc2)c1C(=O)[O-],"[-0.407947, 0.381552, -0.610881, 0.610506, -0.694819, -0.523089, 0.294907, -0.122951, 0.089749, -0.156059, -0.090135, -0.115403, -0.093516, -0.149333, 0.087336, -0.163301, -0.102474, -0.115597, -0.103141, -0.151036, -0.30693, 0.724503, -0.806908, -0.813537, 0.135062, 0.135062, 0.135062, 0.377534, 0.377534, 0.090894, 0.110338, 0.107663, 0.107678, 0.107663, 0.110338, 0.110338, 0.107663, 0.107678, 0.107663, 0.110338]"
[NH3+]Cc1nc2c(s1)CC(c1cccs1)CC2,"[-0.422855, -0.015869, 0.167513, -0.44144, 0.163178, -0.041873, 0.014724, -0.177263, 0.018316, 0.006654, -0.190305, -0.123017, -0.205815, 0.032801, -0.153845, -0.171576, 0.397969, 0.397969, 0.397969, 0.140523, 0.140523, 0.099663, 0.099663, 0.084607, 0.1318, 0.125064, 0.159706, 0.085173, 0.085173, 0.097434, 0.097434]"
CCOC(=O)c1cc2c(C)n(CC)c(C)c2ccc1=O,"[-0.363549, 0.126923, -0.287305, 0.618008, -0.643029, -0.243272, -0.006963, -0.09529, 0.16401, -0.395741, -0.041494, 0.024573, -0.356611, 0.142678, -0.393235, -0.089405, -0.029455, -0.266605, 0.515389, -0.610756, 0.118013, 0.118013, 0.118013, 0.07027, 0.07027, 0.115673, 0.137222, 0.137222, 0.137222, 0.092316, 0.092316, 0.11785, 0.11785, 0.11785, 0.137222, 0.137222, 0.137222, 0.118583, 0.140775]"
Cc1ccc(-n2ncc3c(C4CC4)n[nH]c(=O)c23)cc1C,"[-0.371353, 0.104504, -0.14769, -0.165689, 0.124966, 0.158114, -0.314379, -0.009932, -0.076106, 0.193064, -0.074869, -0.219535, -0.219535, -0.280258, -0.196181, 0.494467, -0.663469, -0.035223, -0.233235, 0.116448, -0.363194, 0.120545, 0.120545, 0.120545, 0.118533, 0.127053, 0.152555, 0.106402, 0.114315, 0.114315, 0.114315, 0.114315, 0.368406, 0.12538, 0.12062, 0.12062, 0.12062]"
CC(Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1,"[-0.346011, -0.071992, -0.074737, 0.03244, 0.155229, -0.431802, 0.102519, 0.300817, -0.440582, 0.019549, 0.282671, -0.4159, 0.454113, -0.521514, -0.034014, -0.092564, -0.199082, 0.197257, -0.130887, 0.182907, -0.133481, -0.205243, 0.122405, 0.122405, 0.122405, 0.109984, 0.122616, 0.122616, 0.181826, 0.14149, 0.166839, 0.15772]"
CC1=C2COC(C)(C)CC2=c2c(nn3c2=NCC(=O)C3=O)N1,"[-0.430019, 0.31961, -0.146452, 0.051201, -0.368282, 0.388667, -0.429673, -0.429673, -0.276535, 0.179723, -0.205365, 0.360582, -0.512418, 0.006727, 0.309804, -0.431315, -0.119518, 0.386539, -0.496917, 0.390029, -0.605412, -0.284888, 0.158366, 0.158366, 0.158366, 0.078064, 0.078064, 0.127166, 0.127166, 0.127166, 0.127166, 0.127166, 0.127166, 0.121829, 0.121829, 0.159092, 0.159092, 0.387519]"
Oc1cc2c(cc1)CC1[NH+](C)CCC3C14C2CCC3CC4,"[-0.587656, 0.328892, -0.285488, 0.042259, 0.025023, -0.120115, -0.263342, -0.218172, 0.057837, 0.047185, -0.259078, -0.043749, -0.180914, -0.059042, 0.044226, -0.051393, -0.144386, -0.155389, 0.002886, -0.151258, -0.185666, 0.47551, 0.126485, 0.112287, 0.138936, 0.110336, 0.095367, 0.094853, 0.337599, 0.149164, 0.145633, 0.141468, 0.111701, 0.106106, 0.108184, 0.091705, 0.063822, 0.069736, 0.073895, 0.085629, 0.074478, 0.071652, 0.056158, 0.07373, 0.078664, 0.079603, 0.084642]"
CCCc1nnc2sc(-c3ncccc3OC)nn12,"[-0.325286, -0.054931, -0.207844, 0.287465, -0.362553, -0.383707, 0.196528, 0.085319, 0.140081, 0.069795, -0.388229, 0.077162, -0.089984, -0.170915, 0.211039, -0.20157, -0.139505, -0.236655, 0.064131, 0.102727, 0.102727, 0.102727, 0.068888, 0.068888, 0.119099, 0.119099, 0.098701, 0.140679, 0.155829, 0.116765, 0.116765, 0.116765]"
Fc1ccc2c(I)c[nH]c2n1,"[-0.180357, 0.464129, -0.298375, -0.022847, -0.085078, -0.105665, -0.078405, -0.01617, -0.282715, 0.352556, -0.561948, 0.161624, 0.123416, 0.147803, 0.382032]"
O=C([O-])CC(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-],"[-0.871326, 0.750362, -0.811227, -0.304521, -0.065166, -0.310459, 0.44203, -0.19425, -0.19425, 0.209761, -0.156675, -0.156675, 0.656542, -0.211503, -0.211503, -0.211503, 0.711601, -0.804195, -0.843497, 0.113077, 0.113077, 0.074316, 0.137992, 0.137992]"
CCCC1CCC([NH3+])C(C[NH+](C)Cc2ccco2)C1,"[-0.327261, -0.075206, -0.162197, 0.031263, -0.146838, -0.192795, 0.189999, -0.476253, -0.060841, -0.102623, 0.050901, -0.248515, -0.1356, 0.172308, -0.231398, -0.202229, 0.029225, -0.174184, -0.202417, 0.097156, 0.097156, 0.097156, 0.06268, 0.06268, 0.071493, 0.071493, 0.052816, 0.076752, 0.076752, 0.091414, 0.091414, 0.083688, 0.393337, 0.393337, 0.393337, 0.097891, 0.132224, 0.132224, 0.290543, 0.149161, 0.149161, 0.149161, 0.158872, 0.158872, 0.171022, 0.15129, 0.132588, 0.089497, 0.089497]"
COc1cc(C)c(Cl)c(C)c1CC(C)(C)C[NH3+],"[-0.133013, -0.200629, 0.20605, -0.307195, 0.127168, -0.363981, -0.004799, -0.132761, 0.067291, -0.370374, -0.052004, -0.207095, 0.202272, -0.398906, -0.398906, -0.022512, -0.442632, 0.104994, 0.104994, 0.104994, 0.131061, 0.120642, 0.120642, 0.120642, 0.121314, 0.121314, 0.121314, 0.088103, 0.088103, 0.115369, 0.115369, 0.115369, 0.115369, 0.115369, 0.115369, 0.099938, 0.099938, 0.397273, 0.397273, 0.397273]"
Cn1c2c(c(=O)n(C)c1=O)C1(O)C(=O)c3ccccc3C1(O)N2,"[-0.214937, -0.124696, 0.364977, -0.395376, 0.533823, -0.652302, -0.186407, -0.201871, 0.600565, -0.648583, 0.181802, -0.595343, 0.406239, -0.515278, -0.078425, -0.06696, -0.093612, -0.054866, -0.117513, -0.024364, 0.371243, -0.598857, -0.44841, 0.13362, 0.13362, 0.13362, 0.121162, 0.121162, 0.121162, 0.45056, 0.118108, 0.120967, 0.121817, 0.143492, 0.458154, 0.381705]"
O=C(Oc1ccc([N+](Cc2ccccc2)(C)C)cc1)C,"[-0.602049, 0.735946, -0.300674, 0.264609, -0.183027, -0.143839, 0.114086, 0.204272, -0.127754, 0.063728, -0.141064, -0.094112, -0.091725, -0.096034, -0.140375, -0.27722, -0.281257, -0.147644, -0.177376, -0.517579, 0.150333, 0.160448, 0.138915, 0.146119, 0.122699, 0.111409, 0.110867, 0.111857, 0.122401, 0.159794, 0.141184, 0.159579, 0.160849, 0.142043, 0.162344, 0.160453, 0.154696, 0.176613, 0.166039, 0.180445]"
COCCNc1nc2c(Cl)cc(C(=O)OC)c(OC)c2s1,"[-0.132397, -0.307655, 0.04538, -0.012694, -0.317719, 0.360323, -0.552678, 0.18674, 0.063818, -0.116754, -0.138419, -0.19216, 0.610703, -0.609688, -0.247445, -0.129608, 0.231992, -0.261242, -0.122053, -0.137855, 0.020382, 0.094941, 0.094941, 0.094941, 0.074542, 0.074542, 0.082892, 0.082892, 0.366045, 0.139227, 0.113242, 0.113242, 0.113242, 0.104781, 0.104781, 0.104781]"
Cc1cc(C)nc(-n2nc(C)cc2OC(=O)C(C)C)n1,"[-0.411676, 0.398599, -0.326232, 0.398599, -0.411676, -0.50715, 0.489757, -0.005158, -0.454889, 0.315811, -0.391587, -0.385119, 0.340469, -0.310173, 0.632819, -0.553929, -0.032263, -0.347027, -0.347027, -0.50715, 0.140274, 0.140274, 0.140274, 0.155416, 0.140274, 0.140274, 0.140274, 0.138439, 0.138439, 0.138439, 0.194741, 0.104182, 0.117283, 0.117283, 0.117283, 0.117283, 0.117283, 0.117283]"
O=C(OCc1cc(F)cc2cccnc12)C1COc2ccccc2O1,"[-0.572425, 0.602323, -0.259382, 0.035341, 0.040588, -0.256706, 0.311191, -0.161938, -0.293749, 0.062308, -0.082587, -0.144569, 0.117282, -0.413756, 0.145006, 0.022126, -0.000193, -0.251243, 0.141523, -0.198294, -0.110089, -0.111286, -0.198607, 0.146873, -0.275333, 0.094831, 0.094831, 0.154187, 0.162271, 0.133478, 0.130706, 0.090381, 0.132552, 0.107016, 0.107016, 0.136531, 0.109971, 0.109971, 0.141848]"
CCC(NS(=O)(=O)c1cnn(C)c1)C(O)c1ccccc1F,"[-0.326624, -0.128174, 0.129169, -0.590562, 1.249532, -0.661457, -0.661457, -0.256769, 0.031424, -0.383682, 0.251596, -0.269771, -0.046021, 0.187732, -0.591443, -0.095828, -0.098373, -0.123206, -0.071832, -0.231055, 0.251512, -0.158401, 0.09891, 0.09891, 0.09891, 0.078109, 0.078109, 0.065395, 0.347872, 0.154768, 0.141972, 0.141972, 0.141972, 0.18806, 0.047401, 0.436458, 0.109992, 0.10981, 0.112684, 0.142386]"
CCC(CO)[NH2+]C(CC)C(=O)c1ccc2c(c1)CCN2,"[-0.321763, -0.138047, 0.093929, 0.068006, -0.597317, -0.261333, 0.028755, -0.112175, -0.324474, 0.378157, -0.549243, -0.100794, -0.064133, -0.222849, 0.228029, 0.012704, -0.147827, -0.176899, 0.033964, -0.377838, 0.107088, 0.107088, 0.107088, 0.093485, 0.093485, 0.094524, 0.080602, 0.080602, 0.436137, 0.347766, 0.347766, 0.099744, 0.096979, 0.096979, 0.107923, 0.107923, 0.107923, 0.105943, 0.134327, 0.126686, 0.098444, 0.098444, 0.06542, 0.06542, 0.343363]"
S(C1=C(C#N)[C@H](c2occc2)C(C(=O)C)=C(C)N1)CC(=O)N,"[-0.043194, 0.179594, -0.161844, 0.341007, -0.59442, -0.028287, 0.171689, -0.168674, 0.016724, -0.204073, -0.240581, -0.234006, 0.559969, -0.587722, -0.478184, 0.290658, -0.413096, -0.317662, -0.312539, 0.69029, -0.715212, -0.69355, 0.102066, 0.127425, 0.147475, 0.157072, 0.155577, 0.155577, 0.155577, 0.147725, 0.147725, 0.147725, 0.350007, 0.180305, 0.180305, 0.394277, 0.394277]"
CC(O)C(O)(Cn1cncn1)c1cc(F)ccc1F,"[-0.399374, 0.226577, -0.594092, 0.256878, -0.557057, -0.14578, 0.181309, 0.143744, -0.551663, 0.170817, -0.428565, -0.08885, -0.241752, 0.283769, -0.167881, -0.206164, -0.193367, 0.234469, -0.150632, 0.123154, 0.123154, 0.123154, 0.033921, 0.432041, 0.432989, 0.111035, 0.111035, 0.135552, 0.139362, 0.152434, 0.155393, 0.154389]"
P([O-])([O-])(=O)Oc1c(OC)cc(/C=C/C(=O)OC)cc1,"[1.547838, -1.023539, -1.023539, -1.039071, -0.427447, 0.220185, 0.147702, -0.213062, -0.114479, -0.263645, 0.062756, -0.019434, -0.318584, 0.606769, -0.590028, -0.264075, -0.122689, -0.157647, -0.218973, 0.092177, 0.092177, 0.092177, 0.1296, 0.106252, 0.140453, 0.105824, 0.105824, 0.105824, 0.115126, 0.125527]"
n1c(C2[NH+]3C4(c5[nH]c6c(cccc6)c5CC3)CC[NH+]2CC4)cccc1C,"[-0.445845, 0.161895, 0.117781, -0.10065, 0.192819, 0.054131, -0.314215, 0.171272, -0.045576, -0.136053, -0.141505, -0.111682, -0.200058, -0.084384, -0.148964, -0.04306, -0.233982, -0.032944, -0.016838, -0.037849, -0.245255, -0.179332, -0.012688, -0.181679, 0.339033, -0.412363, 0.1523, 0.355029, 0.360052, 0.10951, 0.10434, 0.104037, 0.12798, 0.118742, 0.100239, 0.128757, 0.128215, 0.134658, 0.153713, 0.138777, 0.126805, 0.364468, 0.139733, 0.121391, 0.128699, 0.163616, 0.153019, 0.129005, 0.141065, 0.127453, 0.138687, 0.137705]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)ccc(F)c1,"[0.685202, -0.50082, 0.175881, -0.446561, 0.147159, 0.161864, -0.284607, -0.178491, -0.092383, -0.105236, -0.160008, -0.300527, -0.010858, 0.243087, -0.684892, -0.194279, -0.202253, 0.260841, -0.176124, -0.269203, 0.508064, 0.3834, 0.137862, 0.115684, 0.113974, 0.134974, 0.197684, 0.215438, 0.365524, 0.341254, 0.137501, 0.146772, 0.134079]"
COc1cc(OC)cc(-c2nnc(SC(C(N)=O)C(C)C)o2)c1,"[-0.129421, -0.231987, 0.30192, -0.362691, 0.30192, -0.231987, -0.129421, -0.276541, 0.03656, 0.360054, -0.33718, -0.347296, 0.306851, -0.008461, -0.153787, 0.635825, -0.686831, -0.696963, 0.122069, -0.368999, -0.368999, -0.193799, -0.276541, 0.109725, 0.109725, 0.109725, 0.149217, 0.109725, 0.109725, 0.109725, 0.137487, 0.129925, 0.398299, 0.398299, 0.066067, 0.110096, 0.110096, 0.110096, 0.110096, 0.110096, 0.110096, 0.137487]"
N#CC(C#N)c1nc(-c2ccccc2)nnc1-c1ccccc1,"[-0.434841, 0.33414, -0.099859, 0.33414, -0.434841, 0.213661, -0.341591, 0.34993, -0.011995, -0.098711, -0.095721, -0.070771, -0.095721, -0.098711, -0.24696, -0.184326, 0.108842, 0.009759, -0.128251, -0.086342, -0.088553, -0.086342, -0.128251, 0.230411, 0.103985, 0.117666, 0.113581, 0.117666, 0.103985, 0.125233, 0.114988, 0.113581, 0.114988, 0.125233]"
O=C(Nc1ccccc1C1N=c2ccccc2=N1)C1CCCO1,"[-0.648524, 0.538338, -0.410341, 0.17589, -0.175231, -0.077995, -0.100025, -0.113429, -0.03011, 0.215561, -0.439327, 0.225842, -0.162287, -0.049023, -0.049023, -0.162287, 0.225842, -0.439327, 0.08336, -0.178789, -0.147698, 0.071227, -0.35092, 0.309808, 0.121237, 0.115629, 0.111622, 0.109332, 0.127512, 0.135085, 0.129492, 0.129492, 0.135085, 0.076694, 0.100995, 0.100995, 0.089503, 0.089503, 0.058147, 0.058147]"
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]"
C[NH+]1CCN(C(=[NH2+])Cc2ccc(Br)cc2)CC1,"[-0.248854, 0.042291, -0.072381, -0.073527, -0.097794, 0.467762, -0.600006, -0.312287, 0.102959, -0.124786, -0.138215, 0.113227, -0.145358, -0.139527, -0.127677, -0.07222, -0.072856, 0.144639, 0.144639, 0.144639, 0.344489, 0.141439, 0.141439, 0.132025, 0.132025, 0.383566, 0.383566, 0.165661, 0.165661, 0.130088, 0.134178, 0.134178, 0.130088, 0.132025, 0.132025, 0.141439, 0.141439]"
O=c1c(Cl)cncn1-c1cccc(C(F)(F)F)c1,"[-0.615288, 0.483853, -0.057585, -0.073248, 0.09158, -0.426701, 0.228277, -0.106877, 0.168921, -0.137444, -0.064818, -0.084745, -0.11499, 0.766202, -0.256116, -0.256116, -0.256116, -0.163947, 0.145035, 0.150325, 0.15027, 0.129939, 0.131517, 0.168071]"
O=C(CC1Cn2ncnc2NC1=O)NCCc1ccccc1,"[-0.684269, 0.596702, -0.287458, -0.11455, -0.061738, 0.076118, -0.418119, 0.179745, -0.584446, 0.436797, -0.44623, 0.604376, -0.605211, -0.403335, 0.043948, -0.199662, 0.108627, -0.163953, -0.09628, -0.120182, -0.09628, -0.163953, 0.133497, 0.133497, 0.128567, 0.114829, 0.114829, 0.145016, 0.410823, 0.353282, 0.069146, 0.069146, 0.094132, 0.094132, 0.11048, 0.105359, 0.106778, 0.105359, 0.11048]"
CC(C)(C(=O)[O-])n1nnc(C(=O)[O-])c1CCc1ccccc1,"[-0.395127, 0.170367, -0.397606, 0.650538, -0.803987, -0.787006, 0.095854, -0.200274, -0.349197, -0.047606, 0.718222, -0.807816, -0.801793, 0.112897, -0.175064, -0.165547, 0.099206, -0.155943, -0.095679, -0.117085, -0.098146, -0.152656, 0.128013, 0.128013, 0.128013, 0.128013, 0.128013, 0.128013, 0.104026, 0.104026, 0.093348, 0.093348, 0.112394, 0.105944, 0.103946, 0.105944, 0.112394]"
CC(C#N)Oc1ccc(C2NC(N)=Nc3nc4ccccc4n32)cc1,"[-0.402329, 0.211726, 0.313773, -0.484184, -0.288514, 0.274943, -0.221986, -0.095969, -0.029326, 0.251799, -0.471691, 0.649862, -0.680641, -0.75196, 0.497033, -0.690801, 0.169893, -0.17785, -0.125852, -0.116019, -0.185968, 0.104019, -0.203373, -0.095969, -0.221986, 0.13958, 0.13958, 0.13958, 0.128419, 0.141512, 0.115856, 0.080558, 0.379956, 0.395844, 0.395844, 0.123211, 0.105782, 0.106543, 0.121739, 0.115856, 0.141512]"
CCOC(=O)C1(c2cccn2C)Sc2ccccc2NC1=O,"[-0.360611, 0.124819, -0.263543, 0.599885, -0.579611, -0.157057, 0.055711, -0.248057, -0.231664, -0.1018, 0.069703, -0.231971, -0.065822, -0.035594, -0.113768, -0.109574, -0.088645, -0.183122, 0.192315, -0.396114, 0.5675, -0.614611, 0.120799, 0.120799, 0.120799, 0.079025, 0.079025, 0.138547, 0.134816, 0.134832, 0.120357, 0.120357, 0.120357, 0.125821, 0.114986, 0.1144, 0.144692, 0.382017]"
CCn1c2c(c3ccccc13)CC(C(=O)[O-])[NH2+]C2c1ccccc1,"[-0.35614, 0.027947, -0.056051, 0.022393, -0.087986, -0.034604, -0.134855, -0.140182, -0.108578, -0.198955, 0.107319, -0.168963, 0.010125, 0.683427, -0.780572, -0.806084, -0.231611, 0.067115, 0.033044, -0.132595, -0.086268, -0.095289, -0.086268, -0.132595, 0.109565, 0.109565, 0.109565, 0.08154, 0.08154, 0.110678, 0.103381, 0.102635, 0.122573, 0.108345, 0.108345, 0.123602, 0.355754, 0.355754, 0.135125, 0.119877, 0.109308, 0.109891, 0.109308, 0.119877]"
COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C#N,"[-0.131802, -0.223748, 0.615182, -0.584336, -0.140093, -0.189533, 0.628514, -0.586442, -0.251616, -0.131715, 0.114335, 0.003664, -0.120565, -0.082249, -0.08124, -0.134984, 0.079248, -0.172876, -0.010622, 0.058266, 0.0386, 0.287914, -0.474527, 0.11883, 0.11883, 0.11883, 0.11883, 0.11883, 0.11883, 0.107363, 0.122069, 0.117845, 0.127418, 0.150993, 0.151958]"
O=C(OC)[C@@H]1[C@H](c2[nH]c3c(cccc3)c2)C[C@@H]2O[C@H]1CC2,"[-0.591873, 0.617298, -0.270893, -0.125191, -0.22322, -0.019793, 0.180148, -0.335965, 0.167643, 0.009876, -0.154339, -0.151407, -0.128672, -0.207376, -0.338452, -0.237996, 0.211403, -0.395801, 0.201694, -0.191012, -0.198497, 0.111247, 0.111247, 0.111247, 0.115245, 0.089533, 0.360317, 0.113416, 0.101423, 0.10193, 0.126868, 0.143378, 0.096564, 0.096564, 0.060776, 0.064225, 0.096275, 0.096275, 0.092949, 0.092949]"
Cc1ccc(S(=O)(=O)N2CCOC23CC[NH2+]CC3)cc1,"[-0.384342, 0.198319, -0.14776, -0.063294, -0.140982, 1.163459, -0.613912, -0.634943, -0.398502, -0.030746, 0.065372, -0.345899, 0.412783, -0.288774, 0.017516, -0.196198, 0.016172, -0.291559, -0.067542, -0.154616, 0.128997, 0.128997, 0.128997, 0.131741, 0.127269, 0.084934, 0.084934, 0.079507, 0.079507, 0.123222, 0.123222, 0.102975, 0.102975, 0.373381, 0.373381, 0.102975, 0.102975, 0.123222, 0.123222, 0.127269, 0.131741]"
Cc1nn(C)c(-c2ccc(Cl)s2)c1C(=O)[O-],"[-0.37638, 0.262021, -0.496093, 0.199579, -0.260945, 0.092133, -0.02679, -0.101877, -0.190452, 0.054235, -0.069744, 0.038688, -0.263715, 0.711402, -0.815933, -0.826659, 0.127501, 0.127501, 0.127501, 0.129893, 0.129893, 0.129893, 0.142144, 0.156207]"
COc1ccnc(Oc2ccc(C)cc2C)c1C#N,"[-0.136569, -0.185209, 0.321339, -0.315911, 0.179664, -0.486081, 0.436128, -0.23758, 0.168323, -0.206338, -0.157686, 0.157644, -0.372906, -0.215036, 0.072804, -0.358008, -0.245289, 0.365594, -0.525213, 0.119181, 0.119181, 0.119181, 0.164373, 0.113639, 0.143864, 0.117762, 0.118086, 0.118086, 0.118086, 0.118541, 0.123451, 0.123451, 0.123451]"
O=C(Nc1nc(Cc2ccc(F)cc2)n[nH]1)c1ccon1,"[-0.541177, 0.549155, -0.430054, 0.501059, -0.619527, 0.374376, -0.247929, 0.093234, -0.119908, -0.231223, 0.292529, -0.174296, -0.231223, -0.119908, -0.41523, -0.189677, 0.06414, -0.24225, 0.067502, -0.016367, -0.241803, 0.382569, 0.124187, 0.124187, 0.114949, 0.147418, 0.147418, 0.114949, 0.364345, 0.183912, 0.174644]"
FCCc1ccc(OCCC[NH+]2CCCCC2)cc1,"[-0.227824, 0.122147, -0.227432, 0.0776, -0.131803, -0.220636, 0.255291, -0.285698, 0.076802, -0.190507, -0.043655, -0.011728, -0.039316, -0.149883, -0.128282, -0.149179, -0.038571, -0.240599, -0.127735, 0.056558, 0.056585, 0.097099, 0.097248, 0.115017, 0.130005, 0.075431, 0.073481, 0.111231, 0.095657, 0.110197, 0.112849, 0.339109, 0.108779, 0.111546, 0.081823, 0.100972, 0.077386, 0.076098, 0.098324, 0.087132, 0.109855, 0.117014, 0.124939, 0.116673]"
CN(C)C(=O)Oc1cccn2cc(-c3ccccc3)nc12,"[-0.213387, -0.130868, -0.214401, 0.683899, -0.665355, -0.283221, 0.16954, -0.180698, -0.140591, -0.0276, 0.081336, -0.190808, 0.149028, 0.040361, -0.126221, -0.097784, -0.102256, -0.099886, -0.136972, -0.533921, 0.192675, 0.117496, 0.117753, 0.111574, 0.105931, 0.121862, 0.108672, 0.149412, 0.135978, 0.149941, 0.165762, 0.102484, 0.110218, 0.10451, 0.109716, 0.115822]"
Cn1c(=O)c2c(nc(SCC#N)n2CC#N)n(C)c1=O,"[-0.200899, -0.173497, 0.492854, -0.611124, -0.169897, 0.277133, -0.457889, 0.240667, 0.003774, -0.208604, 0.392246, -0.501734, -0.012011, -0.095637, 0.342099, -0.483687, -0.11072, -0.200799, 0.592225, -0.652693, 0.124755, 0.124755, 0.124755, 0.19962, 0.19962, 0.189263, 0.189263, 0.12872, 0.12872, 0.12872]"
CC1CCCC(C)N1C(=O)Cc1nc2ccc(N)cc2o1,"[-0.392344, 0.176863, -0.184506, -0.110566, -0.184506, 0.176863, -0.392344, -0.204789, 0.557218, -0.683755, -0.384662, 0.453623, -0.552462, 0.095887, -0.134929, -0.245574, 0.322157, -0.718549, -0.344581, 0.20172, -0.244782, 0.11761, 0.11761, 0.11761, 0.053712, 0.084721, 0.084721, 0.071999, 0.071999, 0.084721, 0.084721, 0.053712, 0.11761, 0.11761, 0.11761, 0.171783, 0.171783, 0.128577, 0.127546, 0.369401, 0.369401, 0.159571]"
COc1ccc(C2(C)C[NH2+]C(C)(C)CO2)cc1C,"[-0.133602, -0.227258, 0.193236, -0.234449, -0.130191, -0.008365, 0.285469, -0.441009, -0.112995, -0.230378, 0.305236, -0.428105, -0.428105, -0.032551, -0.319567, -0.185175, 0.054426, -0.35488, 0.105031, 0.105031, 0.105031, 0.12661, 0.118271, 0.136543, 0.136543, 0.136543, 0.130572, 0.130572, 0.364549, 0.364549, 0.136641, 0.136641, 0.136641, 0.136641, 0.136641, 0.136641, 0.096476, 0.096476, 0.10643, 0.116397, 0.116397, 0.116397]"
CC1=CC(C)(C)Nc2ccc(OS(C)(=O)=O)cc21,"[-0.366817, 0.109668, -0.249718, 0.359965, -0.415066, -0.41105, -0.474861, 0.192147, -0.193224, -0.220028, 0.254558, -0.385859, 1.3783, -0.582395, -0.656026, -0.656442, -0.24259, -0.030243, 0.119058, 0.119058, 0.119058, 0.120856, 0.116427, 0.116427, 0.116427, 0.116427, 0.116427, 0.116427, 0.313763, 0.128027, 0.125767, 0.237021, 0.237021, 0.237021, 0.134467]"
CCOC(=O)c1snnc1-c1ccccc1OC,"[-0.36117, 0.119851, -0.280032, 0.628244, -0.567398, -0.204071, 0.257045, -0.194283, -0.1676, 0.184044, -0.090372, -0.100669, -0.134302, -0.056868, -0.237458, 0.234443, -0.218813, -0.121349, 0.120018, 0.120018, 0.120018, 0.077813, 0.077813, 0.119336, 0.111601, 0.113769, 0.133589, 0.105593, 0.105593, 0.105593]"
S(c1oc(C)nn1)c1c(=O)c2c(oc1C)cccc2,"[0.021389, 0.307684, -0.219904, 0.485931, -0.452582, -0.383377, -0.340699, -0.243697, 0.438829, -0.593101, -0.131964, 0.246702, -0.172268, 0.381405, -0.438793, -0.202111, -0.040837, -0.106437, -0.068601, 0.17196, 0.169838, 0.170221, 0.167003, 0.140613, 0.170207, 0.156089, 0.124307, 0.120885, 0.121308]"
COc1ccc2c(c1)C1(CCN(S(C)(=O)=O)C1)C(=O)N2,"[-0.127566, -0.256678, 0.244594, -0.236153, -0.165991, 0.156384, -0.022429, -0.241125, 0.007245, -0.159914, 0.002032, -0.323919, 1.275346, -0.563087, -0.675536, -0.675536, -0.037938, 0.545093, -0.64827, -0.413414, 0.104982, 0.104982, 0.104982, 0.130079, 0.133818, 0.143165, 0.108399, 0.108399, 0.073086, 0.073086, 0.220098, 0.220098, 0.220098, 0.08608, 0.08608, 0.39943]"
O=C1c2ccccc2OCC12CC2c1ccccc1,"[-0.570469, 0.446397, -0.175799, -0.060066, -0.136524, -0.028589, -0.221162, 0.271542, -0.255199, 0.026336, -0.035397, -0.257005, -0.069336, 0.088121, -0.150543, -0.095931, -0.110476, -0.095931, -0.150543, 0.112687, 0.115826, 0.113263, 0.14002, 0.087578, 0.087578, 0.137819, 0.137819, 0.10106, 0.112991, 0.107136, 0.106669, 0.107136, 0.112991]"
Cc1nn(C)cc1NC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C,"[-0.377625, 0.167786, -0.498855, 0.24321, -0.259567, -0.197022, 0.072484, -0.373397, 0.522227, -0.581375, 0.034633, -0.379032, 0.121717, -0.346648, -0.096372, 0.774917, -0.250335, -0.250335, -0.250335, -0.036651, -0.05634, 0.149882, -0.38942, 0.133793, 0.133793, 0.133793, 0.130972, 0.130972, 0.130972, 0.150201, 0.357316, 0.132056, 0.133828, 0.133828, 0.133828, 0.140367, 0.140367, 0.140367]"
S1C2=C[C@@H](O)[C@H]3N4c5c6c(c(O)c7c5[C@]2(C[C@H]1N=7)C3)N=CC=6CC4,"[-0.14976, 0.031733, -0.281723, 0.242854, -0.633717, 0.038422, -0.068456, 0.169042, -0.103156, 0.023708, 0.278117, -0.457111, 0.174809, -0.225369, 0.132144, -0.235362, 0.173566, -0.520062, -0.223491, -0.490949, 0.060284, 0.047538, -0.160473, -0.023292, 0.134115, 0.05215, 0.422734, 0.080023, 0.476271, 0.112657, 0.119572, 0.095371, 0.106351, 0.114455, 0.118216, 0.096497, 0.108875, 0.091123, 0.072298]"
Cc1nn(C)cc1NC(=O)C(C)n1nc(C(F)F)c(Cl)c1C,"[-0.37596, 0.16825, -0.499615, 0.241571, -0.259156, -0.187105, 0.07069, -0.37123, 0.528964, -0.587482, 0.016489, -0.376883, 0.117834, -0.396172, -0.001609, 0.425511, -0.2319, -0.2319, -0.055247, -0.069151, 0.146589, -0.38964, 0.133462, 0.133462, 0.133462, 0.130777, 0.130777, 0.130777, 0.147508, 0.344922, 0.135098, 0.133524, 0.133524, 0.133524, 0.075478, 0.140287, 0.140287, 0.140287]"
CC(=O)N1c2ccc(-c3nc4n(c3C[NH3+])CCS4)cc2CC1C,"[-0.489085, 0.608265, -0.669112, -0.196023, 0.140191, -0.17267, -0.14037, 0.029511, 0.087325, -0.56676, 0.240636, -0.062305, 0.007093, -0.006639, -0.424419, -0.004201, -0.141159, -0.069255, -0.175295, 0.043808, -0.214616, 0.180028, -0.395766, 0.158766, 0.158766, 0.158766, 0.120739, 0.121284, 0.131383, 0.131383, 0.389483, 0.389483, 0.389483, 0.107375, 0.107375, 0.126532, 0.126532, 0.1246, 0.111563, 0.111563, 0.062124, 0.121205, 0.121205, 0.121205]"
Cc1ccc(Br)c(C([NH3+])C(C)C)c1F,"[-0.364076, 0.05327, -0.112563, -0.158117, 0.071637, -0.08525, -0.119134, 0.136217, -0.461296, 0.076245, -0.372459, -0.372459, 0.196319, -0.132984, 0.127675, 0.127675, 0.127675, 0.135687, 0.130854, 0.108947, 0.382789, 0.382789, 0.382789, 0.071627, 0.111024, 0.111024, 0.111024, 0.111024, 0.111024, 0.111024]"
CC(=O)c1c(N2CCCC2)nc(-c2ccccc2)sc1=N,"[-0.492484, 0.592385, -0.588691, -0.361009, 0.329912, -0.088427, -0.016067, -0.136366, -0.136366, -0.016067, -0.392215, 0.247472, 0.018015, -0.126397, -0.086959, -0.097081, -0.086959, -0.126397, -0.088336, 0.340067, -0.773142, 0.161425, 0.161425, 0.161425, 0.078903, 0.078903, 0.085277, 0.085277, 0.085277, 0.085277, 0.078903, 0.078903, 0.120777, 0.112755, 0.112439, 0.112755, 0.120777, 0.364616]"
Nc1nonc1-c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.662214, 0.360257, -0.39188, 0.082315, -0.235781, 0.035238, 0.13876, -0.40097, 0.196003, 0.029596, -0.121119, -0.22182, 0.216999, -0.536943, 0.177141, -0.144125, -0.23974, -0.257912, 0.125549, 0.38597, 0.38597, 0.119734, 0.152468, 0.471621, 0.138926, 0.195955]"
Cc1c(C(=O)[O-])cc(C(C)(C)C)n1CCC[NH+]1CCOCC1,"[-0.387637, 0.16444, -0.251825, 0.723817, -0.848553, -0.835327, -0.320646, 0.056827, 0.228389, -0.380034, -0.380034, -0.380034, -0.037803, -0.039072, -0.18931, -0.062862, 0.008487, -0.0946, 0.036316, -0.335576, 0.036316, -0.0946, 0.127374, 0.127374, 0.127374, 0.13228, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.111322, 0.092892, 0.092892, 0.106817, 0.106817, 0.129858, 0.129858, 0.30781, 0.134372, 0.134372, 0.090647, 0.090647, 0.090647, 0.090647, 0.134372, 0.134372]"
s1c2c(n(CCSC)c1=O)ccc(OC(F)(F)F)c2,"[-0.030801, 0.006927, 0.129557, -0.141497, -0.002777, -0.169432, -0.14159, -0.346929, 0.461607, -0.57474, -0.150559, -0.184192, 0.259208, -0.406604, 0.967642, -0.26251, -0.26251, -0.26251, -0.225807, 0.105318, 0.105318, 0.111807, 0.111807, 0.142189, 0.142189, 0.142189, 0.147042, 0.156055, 0.173602]"
O=C(NCC(C1CC=CO1)[NH+]1CCCC1)C1=c2ccccc2=NC1,"[-0.6489, 0.55684, -0.369853, -0.050006, 0.000971, 0.157795, -0.181672, -0.232557, 0.04834, -0.277354, 0.009425, -0.044174, -0.142545, -0.142545, -0.044174, -0.063578, 0.003571, -0.116134, -0.08971, -0.047322, -0.180919, 0.259452, -0.513789, -0.054187, 0.313609, 0.116086, 0.116086, 0.108419, 0.069864, 0.108007, 0.108007, 0.141132, 0.131766, 0.336417, 0.116441, 0.116441, 0.091379, 0.091379, 0.091379, 0.091379, 0.116441, 0.116441, 0.117967, 0.121276, 0.122907, 0.129091, 0.145555, 0.145555]"
Cn1c(C(C)(C)[NH3+])cc2c(Br)cccc12,"[-0.235852, 0.01088, 0.056094, 0.354719, -0.433287, -0.433287, -0.505269, -0.323636, -0.02786, 0.075115, -0.138362, -0.181946, -0.084096, -0.191664, 0.111217, 0.126321, 0.126321, 0.126321, 0.140426, 0.140426, 0.140426, 0.140426, 0.140426, 0.140426, 0.40441, 0.40441, 0.40441, 0.152209, 0.124582, 0.112002, 0.12369]"
COc1ccc(N(C(C)C2CC2)S(=O)(=O)CC2CCOC2)cc1,"[-0.131161, -0.248089, 0.266519, -0.22118, -0.129236, 0.157965, -0.391723, 0.186139, -0.39447, -0.054701, -0.234107, -0.234107, 1.204167, -0.654105, -0.654105, -0.370968, 0.045507, -0.19683, 0.086221, -0.369524, 0.04592, -0.129236, -0.22118, 0.106785, 0.106785, 0.106785, 0.133537, 0.126339, 0.055025, 0.119809, 0.119809, 0.119809, 0.085669, 0.11175, 0.11175, 0.11175, 0.11175, 0.174864, 0.174864, 0.069275, 0.092001, 0.092001, 0.056752, 0.056752, 0.069272, 0.069272, 0.126339, 0.133537]"
CCOC(=O)c1ncc(Br)cc1Cl,"[-0.360305, 0.125173, -0.277925, 0.585063, -0.58007, 0.037981, -0.322881, 0.055006, 0.09143, -0.086014, -0.139721, 0.11053, -0.066519, 0.119702, 0.119702, 0.119702, 0.078909, 0.078909, 0.127245, 0.184081]"
Cc1cnnn1Cc1ncn2c1C[NH+](CC1CC1)CCC2,"[-0.398204, 0.177699, -0.117381, -0.320056, -0.248576, 0.126384, -0.094267, 0.093449, -0.539727, 0.102835, -0.001128, 0.021175, -0.092097, 0.005912, -0.063071, -0.037215, -0.244139, -0.230912, -0.039069, -0.172416, -0.050819, 0.146657, 0.146657, 0.146657, 0.161313, 0.132556, 0.132556, 0.146875, 0.131363, 0.131363, 0.325024, 0.125185, 0.125185, 0.106499, 0.11803, 0.11803, 0.11803, 0.11803, 0.119557, 0.119557, 0.107292, 0.107292, 0.118956, 0.118956]"
COc1cc(C)cc(C)c1-c1cnc(CC[NH3+])s1,"[-0.127607, -0.231181, 0.238737, -0.322445, 0.199745, -0.368997, -0.272438, 0.157301, -0.37121, -0.138687, 0.017745, -0.025943, -0.429118, 0.220947, -0.227009, 0.078508, -0.436342, -0.001734, 0.102806, 0.113151, 0.103602, 0.130666, 0.119807, 0.119835, 0.119335, 0.114171, 0.123003, 0.116476, 0.116792, 0.1309, 0.131143, 0.13242, 0.085193, 0.090291, 0.394443, 0.401136, 0.394557]"
C#Cc1ccc(C23OCC(C4CC4C)(CO2)CO3)cc1,"[-0.371495, -0.040267, 0.117988, -0.116796, -0.10097, -0.054815, 0.578858, -0.406698, 0.038348, 0.018764, -0.092876, -0.281947, 0.024276, -0.338116, 0.038348, -0.406698, 0.038348, -0.406698, -0.10097, -0.116796, 0.279944, 0.123652, 0.120504, 0.081861, 0.081861, 0.092745, 0.117979, 0.117979, 0.075845, 0.105414, 0.105414, 0.105414, 0.081861, 0.081861, 0.081861, 0.081861, 0.120504, 0.123652]"
CC1=Nc2ccccc2N=C2CC(C)(C)CC(=O)C12,"[-0.433973, 0.371248, -0.452681, 0.151855, -0.167846, -0.091785, -0.091785, -0.165355, 0.154321, -0.462527, 0.336096, -0.285811, 0.253865, -0.389882, -0.389882, -0.34715, 0.550723, -0.557348, -0.279613, 0.145552, 0.145552, 0.145552, 0.12064, 0.113308, 0.113308, 0.12064, 0.120062, 0.120062, 0.115496, 0.115496, 0.115496, 0.115496, 0.115496, 0.115496, 0.14447, 0.14447, 0.17094]"
O=C(OCC)c1n(-n2c(=O)c3c(nc2C)cccc3)c(N)cc1N,"[-0.687855, 0.540195, -0.288482, 0.130264, -0.371005, -0.299974, -0.072007, -0.103374, 0.492658, -0.599163, -0.137812, 0.248776, -0.546215, 0.440021, -0.448256, -0.170905, -0.054127, -0.103515, -0.073878, 0.401207, -0.6398, -0.468054, 0.334337, -0.618692, 0.062668, 0.062668, 0.116859, 0.116859, 0.116859, 0.153171, 0.153171, 0.153171, 0.126415, 0.120213, 0.119376, 0.117453, 0.38684, 0.38684, 0.176374, 0.363361, 0.363361]"
O=c1n(-c2ccccc2)n(C)c(C)c1C(=O)/C=C/c1c(O)cccc1,"[-0.629211, 0.505218, -0.152726, 0.150827, -0.170699, -0.077695, -0.100256, -0.077695, -0.170699, 0.079584, -0.262094, 0.282482, -0.408235, -0.367, 0.529883, -0.619768, -0.224904, -0.097851, -0.044858, 0.286323, -0.539509, -0.233187, -0.069929, -0.143902, -0.110469, 0.128105, 0.113552, 0.107161, 0.113552, 0.128105, 0.143099, 0.143099, 0.143099, 0.156952, 0.156952, 0.156952, 0.147974, 0.133309, 0.436035, 0.132689, 0.107339, 0.108737, 0.109658]"
COc1nc(=O)n(C2CCCO2)cc1Br,"[-0.120878, -0.198305, 0.461203, -0.608551, 0.66388, -0.693787, -0.15972, 0.305556, -0.208967, -0.144221, 0.070657, -0.345063, 0.077202, -0.133463, -0.070754, 0.116801, 0.116801, 0.116801, 0.064805, 0.108173, 0.108173, 0.090878, 0.090878, 0.069001, 0.069001, 0.153902]"
CCc1cnc(I)c(OC2CC2)c1,"[-0.323514, -0.11396, 0.102914, 0.018372, -0.376962, 0.091802, -0.106453, 0.217362, -0.256622, 0.161016, -0.261647, -0.261647, -0.233569, 0.10486, 0.10486, 0.10486, 0.08688, 0.08688, 0.104932, 0.086097, 0.12881, 0.12881, 0.12881, 0.12881, 0.148299]"
Cn1c(=O)c2c(nc3n2CCCN3C(C)(C)CO)n(C)c1=O,"[-0.196469, -0.193975, 0.491029, -0.646698, -0.192634, 0.275903, -0.521797, 0.402059, -0.05576, -0.010622, -0.175242, -0.030933, -0.232911, 0.280525, -0.419708, -0.419708, 0.043517, -0.604024, -0.131832, -0.196934, 0.599213, -0.667922, 0.121862, 0.121862, 0.121862, 0.089267, 0.089267, 0.107586, 0.107586, 0.086345, 0.086345, 0.120646, 0.120646, 0.120646, 0.120646, 0.120646, 0.120646, 0.069486, 0.069486, 0.431098, 0.126333, 0.126333, 0.126333]"
OC1C=C2C3C[NH+](Cc4cc5c(cc43)OCO5)C2CC1O,"[-0.6444, 0.205171, -0.228652, 0.019152, -0.060287, -0.072479, -0.029372, -0.068713, 0.01124, -0.240582, 0.158706, 0.16247, -0.24812, 0.014726, -0.275386, 0.222501, -0.275384, 0.083569, -0.233727, 0.207168, -0.645265, 0.440035, 0.047307, 0.138294, 0.116247, 0.133566, 0.133566, 0.354243, 0.129175, 0.129175, 0.156849, 0.153256, 0.091256, 0.091256, 0.112847, 0.111265, 0.111265, 0.051494, 0.436568]"
Cc1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cn1,"[-0.40964, 0.327854, -0.20146, -0.061677, -0.022881, 0.17231, -0.613565, 0.100096, -0.208571, 0.046846, -0.19093, 0.046846, -0.19093, 0.046846, -0.19093, -0.208571, -0.208571, 0.063678, -0.484402, 0.12863, 0.12863, 0.12863, 0.132654, 0.116973, 0.037775, 0.428492, 0.07329, 0.07329, 0.045038, 0.06987, 0.06987, 0.045038, 0.06987, 0.06987, 0.045038, 0.06987, 0.06987, 0.07329, 0.07329, 0.07329, 0.07329, 0.091798]"
Nc1ccccc1-n1c(N)nc2ccc(F)c(F)c12,"[-0.705705, 0.231615, -0.202319, -0.089661, -0.113277, -0.157208, 0.080965, -0.131627, 0.538556, -0.691742, -0.681682, 0.165829, -0.16797, -0.227092, 0.156078, -0.143369, 0.083556, -0.11807, -0.008472, 0.337181, 0.337181, 0.127063, 0.111765, 0.110595, 0.117968, 0.381154, 0.381154, 0.128613, 0.148921]"
Cc1cc2oc(=O)cc(N3CCOCC3)c2c(=O)o1,"[-0.440319, 0.43145, -0.402107, 0.38861, -0.255991, 0.622222, -0.685212, -0.488233, 0.305041, -0.073864, -0.074571, 0.04804, -0.354217, 0.04804, -0.074571, -0.318441, 0.597556, -0.60515, -0.267122, 0.157943, 0.157943, 0.157943, 0.195541, 0.176624, 0.110292, 0.110292, 0.07792, 0.07792, 0.07792, 0.07792, 0.110292, 0.110292]"
Cn1c(-c2c(N)oc3ccc(O)cc23)nc2ccccc12,"[-0.217464, -0.028917, 0.335723, -0.325966, 0.45972, -0.64871, -0.249229, 0.154651, -0.176025, -0.277693, 0.323761, -0.591362, -0.291444, 0.022978, -0.612451, 0.151673, -0.174874, -0.118533, -0.111696, -0.184909, 0.077499, 0.121694, 0.121694, 0.121694, 0.388847, 0.388847, 0.143301, 0.135537, 0.475749, 0.133017, 0.121426, 0.10391, 0.105709, 0.121844]"
O=C1C(c2ccccc2)=COC2(C[NH+](Cc3ccccc3)CCC2)C1,"[-0.589785, 0.503315, -0.224229, 0.087378, -0.155013, -0.095421, -0.105835, -0.099587, -0.149062, 0.142595, -0.218382, 0.305896, -0.149376, 0.012559, -0.1017, 0.061111, -0.150128, -0.091302, -0.095612, -0.093516, -0.145279, -0.048493, -0.132696, -0.236989, -0.368812, 0.11168, 0.10808, 0.106454, 0.109811, 0.113488, 0.143707, 0.156216, 0.156119, 0.314514, 0.14108, 0.136467, 0.130789, 0.108111, 0.110207, 0.110693, 0.119646, 0.118754, 0.103397, 0.096589, 0.098755, 0.127525, 0.107167, 0.149849, 0.159263]"
CC(=O)C(NC(=O)CN(C)c1ccc(C)cc1C)C(C)C,"[-0.486874, 0.546708, -0.535265, -0.009912, -0.438227, 0.586051, -0.680394, -0.168074, -0.155002, -0.229669, 0.088444, -0.178487, -0.168846, 0.146741, -0.368467, -0.225685, 0.084192, -0.362147, 0.090129, -0.373897, -0.373897, 0.162848, 0.162848, 0.162848, 0.104178, 0.331249, 0.111523, 0.111523, 0.099542, 0.099542, 0.099542, 0.114969, 0.112262, 0.115128, 0.115128, 0.115128, 0.114818, 0.114884, 0.114884, 0.114884, 0.051448, 0.1139, 0.1139, 0.1139, 0.1139, 0.1139, 0.1139]"
CC1Sc2ccc(CCCCC(C)(C)[NH3+])cc2NC1=O,"[-0.337258, -0.06477, -0.105702, -0.051995, -0.117301, -0.174513, 0.121573, -0.169553, -0.119587, -0.11625, -0.22602, 0.385102, -0.429128, -0.429128, -0.531489, -0.254679, 0.197196, -0.416321, 0.578772, -0.657007, 0.122808, 0.122808, 0.122808, 0.128199, 0.11989, 0.118515, 0.085082, 0.085082, 0.073783, 0.073783, 0.073864, 0.073864, 0.094758, 0.094758, 0.131337, 0.131337, 0.131337, 0.131337, 0.131337, 0.131337, 0.404634, 0.404634, 0.404634, 0.143196, 0.382932]"
Cn1ccnc1C(Nc1cccnc1)c1ccco1,"[-0.231152, 0.055594, -0.138945, -0.052399, -0.535916, 0.22851, 0.014751, -0.433636, 0.197911, -0.15772, -0.122512, 0.054031, -0.425608, 0.002647, 0.148358, -0.236193, -0.20772, 0.023986, -0.165251, 0.12674, 0.12674, 0.12674, 0.154871, 0.12674, 0.122129, 0.284364, 0.140118, 0.127427, 0.08879, 0.110486, 0.167386, 0.149515, 0.129217]"
Brc1cnn(-c2nc3ccccc3o2)c1,"[-0.062844, 0.002487, 0.003384, -0.325393, 0.089526, 0.478317, -0.546751, 0.150979, -0.15139, -0.105239, -0.086415, -0.192256, 0.177444, -0.221456, -0.086855, 0.171109, 0.135202, 0.113059, 0.113365, 0.153013, 0.190716]"
Cc1ccccc1C1CC(C)N(C(=O)C(C(C)C)N2CCCC2=O)C1,"[-0.375464, 0.107897, -0.167319, -0.10983, -0.115099, -0.150832, 0.013999, -0.001865, -0.210894, 0.186365, -0.388146, -0.17217, 0.471912, -0.61506, -0.030228, 0.091985, -0.36326, -0.36326, -0.153955, -0.021524, -0.127244, -0.264379, 0.550085, -0.696232, -0.066566, 0.119583, 0.119583, 0.119583, 0.107749, 0.102797, 0.106337, 0.107659, 0.070535, 0.096029, 0.096029, 0.045861, 0.115013, 0.115013, 0.115013, 0.080494, 0.058775, 0.109049, 0.109049, 0.109049, 0.109049, 0.109049, 0.109049, 0.07612, 0.07612, 0.086476, 0.086476, 0.123562, 0.123562, 0.08421, 0.08421]"
CCN(CC)C(=O)NC(O)C(Cl)(Cl)Cl,"[-0.356183, 0.032433, -0.230714, 0.032433, -0.356183, 0.635549, -0.711671, -0.522765, 0.319312, -0.600741, 0.232168, -0.119272, -0.119272, -0.119272, 0.114143, 0.114143, 0.114143, 0.074196, 0.074196, 0.074196, 0.074196, 0.114143, 0.114143, 0.114143, 0.332626, 0.103291, 0.466618]"
O=C([O-])c1scnc1-c1cc(Br)cs1,"[-0.794879, 0.727078, -0.79611, -0.196431, 0.100884, 0.024918, -0.371787, 0.152297, -0.009989, -0.20198, 0.098052, -0.110452, -0.24601, 0.115409, 0.174228, 0.142567, 0.192204]"
Nc1occ2ncn(-c3cccc(Br)c3)c12,"[-0.710498, 0.346318, -0.190851, -0.137392, 0.104831, -0.521791, 0.177132, -0.026837, 0.19192, -0.198263, -0.048538, -0.172532, 0.133091, -0.13513, -0.229206, -0.140333, 0.370476, 0.370476, 0.139603, 0.152336, 0.143015, 0.1224, 0.13158, 0.128193]"
CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1,"[-0.362076, 0.091441, -0.420103, 0.565434, -0.679709, -0.13271, -0.14496, -0.146995, -0.032576, -0.137327, 0.265071, -0.363145, -0.335155, 0.258688, -0.180066, -0.017265, -0.116663, -0.270601, 0.587973, -0.637452, -0.029439, -0.034865, 0.110707, 0.110707, 0.110707, 0.064416, 0.064416, 0.353099, 0.099932, 0.088591, 0.088591, 0.089723, 0.089723, 0.09396, 0.09396, 0.089072, 0.089072, 0.093947, 0.093947, 0.138174, 0.138174, 0.085792, 0.085792]"
Cc1cc(C)c(-n2nnc(CCC(=O)[O-])n2)c(C)c1,"[-0.374807, 0.191774, -0.234029, 0.128461, -0.372528, -0.047368, 0.263078, -0.150649, -0.354513, 0.339147, -0.170466, -0.274701, 0.752727, -0.867703, -0.818744, -0.374895, 0.128461, -0.372528, -0.234029, 0.122224, 0.122224, 0.122224, 0.12425, 0.127774, 0.127774, 0.127774, 0.115235, 0.115235, 0.115512, 0.115512, 0.127774, 0.127774, 0.127774, 0.12425]"
CC1CCN(S(=O)(=O)N(C)C(C)CC[NH3+])CC1,"[-0.370706, 0.089468, -0.183238, -0.004074, -0.307302, 1.198228, -0.648722, -0.648722, -0.297843, -0.209518, 0.184382, -0.399574, -0.224821, 0.060029, -0.452333, -0.004074, -0.183238, 0.104852, 0.104852, 0.104852, 0.04523, 0.089259, 0.089259, 0.076727, 0.076727, 0.116484, 0.116484, 0.116484, 0.061631, 0.123693, 0.123693, 0.123693, 0.101223, 0.101223, 0.094523, 0.094523, 0.40156, 0.40156, 0.40156, 0.076727, 0.076727, 0.089259, 0.089259]"
NC(=O)NC1(c2ccc(Cl)cc2)NC(=O)c2ccccc21,"[-0.762421, 0.772666, -0.738472, -0.541028, 0.34703, -0.004593, -0.096811, -0.157037, 0.154958, -0.151823, -0.157037, -0.096811, -0.486048, 0.580173, -0.68465, -0.092533, -0.083086, -0.096381, -0.072933, -0.116534, -0.013855, 0.389053, 0.389053, 0.352452, 0.119164, 0.13744, 0.13744, 0.119164, 0.371829, 0.119056, 0.115757, 0.117316, 0.129502]"
CCOc1cc2c(c(Cl)c1O)C(C(C)C(=O)[O-])[NH2+]CC2,"[-0.361221, 0.124963, -0.241294, 0.14991, -0.282422, 0.075132, -0.082639, -0.005774, -0.049586, 0.153951, -0.514354, 0.111711, -0.130834, -0.336088, 0.691163, -0.816293, -0.836608, -0.227002, -0.001515, -0.192227, 0.116342, 0.116342, 0.116342, 0.066559, 0.066559, 0.133316, 0.441442, 0.083496, 0.121468, 0.105932, 0.105932, 0.105932, 0.374421, 0.374421, 0.108974, 0.108974, 0.112288, 0.112288]"
CN(CC(c1cccs1)[NH+]1CCOCC1)c1nccnc1C#N,"[-0.234147, -0.069162, -0.099733, 0.058819, -0.066542, -0.133733, -0.108432, -0.175145, 0.075775, -0.017662, -0.079925, 0.050192, -0.325516, 0.050192, -0.079925, 0.270398, -0.343974, 0.10687, 0.023343, -0.316499, 0.034573, 0.294773, -0.500047, 0.126976, 0.126976, 0.126976, 0.116125, 0.116125, 0.124207, 0.137262, 0.132274, 0.167292, 0.337676, 0.12542, 0.12542, 0.082463, 0.082463, 0.082463, 0.082463, 0.12542, 0.12542, 0.124717, 0.11737]"
CCC1CCCCC1n1ccnc1SCC(=O)[O-],"[-0.325393, -0.104869, -0.022098, -0.153801, -0.123163, -0.123478, -0.174745, 0.093527, -0.034462, -0.097912, -0.015375, -0.547402, 0.211864, -0.102772, -0.296186, 0.759729, -0.820895, -0.831137, 0.09896, 0.09896, 0.09896, 0.069321, 0.069321, 0.068872, 0.075864, 0.075864, 0.066283, 0.066283, 0.070872, 0.070872, 0.087793, 0.087793, 0.059555, 0.150858, 0.128736, 0.1317, 0.1317]"
CN1CCC(=O)c2cc(N)cc(Br)c21,"[-0.225798, -0.144749, -0.014016, -0.287355, 0.505077, -0.598613, -0.125441, -0.20918, 0.288423, -0.733442, -0.222279, 0.028181, -0.109337, 0.10899, 0.105021, 0.105021, 0.105021, 0.084505, 0.084505, 0.132309, 0.132309, 0.128977, 0.356483, 0.356483, 0.148906]"
S(=O)(=O)(c1c(C(=O)OC)cccc1)CC#C/C=C\C#CCO,"[1.122376, -0.635029, -0.644843, -0.130298, -0.041782, 0.603508, -0.583599, -0.245926, -0.128154, -0.101657, -0.042342, -0.075697, -0.065907, -0.284379, -0.05974, -0.090267, -0.054246, -0.036567, -0.099617, -0.13166, 0.165589, -0.629037, 0.116889, 0.127904, 0.114082, 0.146054, 0.126432, 0.132445, 0.138827, 0.182239, 0.211882, 0.136083, 0.137836, 0.098112, 0.080646, 0.43984]"
O=C(Cn1c(=O)sc2cccc(Cl)c12)NCc1ccccc1,"[-0.66434, 0.561795, -0.164887, -0.107961, 0.45592, -0.569022, -0.020967, -0.005088, -0.127381, -0.079009, -0.157015, 0.070209, -0.07412, 0.070426, -0.40986, -0.0013, 0.073239, -0.146311, -0.097002, -0.104579, -0.094544, -0.149982, 0.147449, 0.147449, 0.13907, 0.125817, 0.136208, 0.34417, 0.075588, 0.075588, 0.114273, 0.107362, 0.10717, 0.107362, 0.114273]"
[O-][N+](=O)c1cn(C)c(C(=O)NNC(=O)Nc2ccccc2)c1,"[-0.468646, 0.619378, -0.456495, -0.022265, -0.049081, 0.113346, -0.23382, -0.023847, 0.497722, -0.59386, -0.289902, -0.368019, 0.670376, -0.664844, -0.449519, 0.249042, -0.208069, -0.084455, -0.128314, -0.086239, -0.208146, -0.206649, 0.181632, 0.134232, 0.134232, 0.134232, 0.32971, 0.342987, 0.370899, 0.128928, 0.107808, 0.103908, 0.107808, 0.128928, 0.187002]"
S1C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)SCCC1,"[-0.208735, -0.064053, 0.176792, -0.586829, 0.13287, -0.596364, 0.128116, -0.604301, 0.150978, -0.612982, 0.053296, -0.632079, -0.208735, -0.119487, -0.104601, -0.119487, 0.10931, 0.052271, 0.424941, 0.069378, 0.410013, 0.066695, 0.41221, 0.04273, 0.426358, 0.063614, 0.063614, 0.454408, 0.106433, 0.106433, 0.097165, 0.097165, 0.106433, 0.106433]"
C[NH2+]C1(c2nnnn2-c2ccccc2)C2CC3CC(C2)CC1C3,"[-0.204877, -0.194358, 0.141616, 0.179935, -0.27575, -0.08361, -0.165123, 0.027293, 0.122562, -0.153801, -0.073057, -0.087225, -0.073057, -0.153801, -0.072062, -0.225153, 0.006844, -0.189403, 0.006844, -0.225153, -0.225153, -0.072062, -0.225153, 0.141439, 0.141439, 0.141439, 0.357434, 0.357434, 0.139801, 0.119401, 0.119032, 0.119401, 0.139801, 0.094052, 0.118845, 0.118845, 0.062398, 0.086711, 0.086711, 0.062398, 0.118845, 0.118845, 0.118845, 0.118845, 0.094052, 0.118845, 0.118845]"
CN(C)c1nc(N(C)C)n(Cc2ccc(Cl)cc2)n1,"[-0.215528, -0.14237, -0.215528, 0.422932, -0.62747, 0.375943, -0.174488, -0.214779, -0.214779, 0.069775, -0.079565, 0.067807, -0.117094, -0.158471, 0.154079, -0.154367, -0.158471, -0.117094, -0.503293, 0.106645, 0.106645, 0.106645, 0.106645, 0.106645, 0.106645, 0.104174, 0.104174, 0.104174, 0.104174, 0.104174, 0.104174, 0.109641, 0.109641, 0.121092, 0.13819, 0.13819, 0.121092]"
O=C1O[C@]2(N(CCC)C(=O)N(CCC)C2=O)c2c1cccc2,"[-0.552939, 0.607573, -0.329974, 0.224375, -0.261851, 0.00356, -0.104399, -0.322054, 0.60409, -0.593272, -0.236167, -0.002286, -0.103337, -0.322335, 0.464772, -0.50892, -0.016479, -0.107906, -0.052101, -0.084233, -0.04312, -0.101341, 0.092463, 0.092463, 0.073475, 0.073475, 0.103592, 0.103592, 0.103592, 0.096269, 0.096269, 0.078769, 0.078769, 0.105734, 0.105734, 0.105734, 0.133286, 0.128536, 0.125508, 0.141082]"
Cc1ccccc1NC(=O)c1nnsc1Br,"[-0.373814, 0.078651, -0.153079, -0.106201, -0.089757, -0.188614, 0.15098, -0.377607, 0.561064, -0.643203, -0.017499, -0.117848, -0.179587, 0.248666, -0.043909, 0.058277, 0.126906, 0.126906, 0.126906, 0.114458, 0.108848, 0.113092, 0.119198, 0.357165]"
Cc1c[nH]c(C[NH+]2CCN(C(=O)C3(CO)CC3)CC(O)C2)c(C)c1=O,"[-0.349833, -0.03713, 0.019489, -0.253759, 0.147636, -0.136808, 0.013449, -0.07998, -0.050448, -0.153946, 0.488825, -0.653923, -0.0269, 0.100056, -0.59956, -0.240311, -0.240311, -0.118692, 0.220729, -0.617943, -0.102392, -0.06199, -0.359094, 0.353487, -0.682087, 0.119636, 0.119636, 0.119636, 0.140779, 0.381477, 0.154854, 0.154854, 0.336801, 0.125259, 0.125259, 0.113798, 0.113798, 0.064972, 0.064972, 0.426673, 0.125534, 0.125534, 0.125534, 0.125534, 0.09944, 0.09944, 0.070818, 0.447983, 0.127862, 0.127862, 0.127831, 0.127831, 0.127831]"
Cc1oc(O)cc(=O)c1S(=O)(=O)c1ccccc1,"[-0.444048, 0.428342, -0.196573, 0.547186, -0.510837, -0.496576, 0.510632, -0.608653, -0.398555, 1.140272, -0.659475, -0.659475, -0.112248, -0.074547, -0.091231, -0.055864, -0.091231, -0.074547, 0.165952, 0.165952, 0.165952, 0.500696, 0.218015, 0.12851, 0.126465, 0.120911, 0.126465, 0.12851]"
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]"
Cc1cc(=O)n2c(n1)NC(NCc1ccco1)=NC2c1cccnc1,"[-0.408029, 0.408209, -0.434656, 0.563474, -0.661865, -0.256693, 0.547511, -0.593049, -0.467391, 0.542744, -0.422594, -0.030824, 0.189723, -0.252954, -0.210709, 0.013957, -0.190166, -0.604849, 0.254214, -0.021044, -0.059565, -0.13366, 0.109155, -0.425055, 0.076081, 0.139164, 0.139164, 0.139164, 0.16435, 0.396126, 0.352559, 0.098934, 0.098934, 0.150424, 0.147631, 0.124228, 0.080659, 0.119748, 0.128843, 0.092137, 0.095973]"
Cc1c(N2CC[NH2+]CC2)cc(Cl)c2c1NC(=O)CC(C)O2,"[-0.363427, 0.004197, 0.121404, -0.209159, -0.063823, -0.027061, -0.187311, -0.027061, -0.063823, -0.254265, 0.067033, -0.114031, 0.094096, 0.089206, -0.377994, 0.632888, -0.703848, -0.350026, 0.267333, -0.395223, -0.276791, 0.124711, 0.124711, 0.124711, 0.090644, 0.090644, 0.110937, 0.110937, 0.371783, 0.371783, 0.110937, 0.110937, 0.090644, 0.090644, 0.142194, 0.331278, 0.150983, 0.150983, 0.062194, 0.125342, 0.125342, 0.125342]"
COCC(N)c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.133246, -0.285042, 0.005698, 0.126904, -0.755518, 0.165081, -0.439446, 0.190983, 0.03278, -0.127597, -0.226341, 0.217872, -0.543099, 0.176539, -0.145662, -0.24578, -0.274118, 0.061923, 0.095688, 0.095688, 0.095688, 0.068558, 0.068558, 0.065723, 0.320458, 0.320458, 0.122583, 0.15152, 0.473898, 0.133305, 0.185945]"
Cc1c(C)n(CC(O)C[NH2+]CC2CCCO2)c2c(Cl)cccc12,"[-0.329962, -0.058964, 0.141278, -0.383178, -0.068037, -0.109858, 0.200006, -0.596186, -0.086146, -0.162415, -0.094689, 0.184141, -0.201126, -0.149139, 0.07517, -0.378319, 0.039888, 0.06424, -0.114372, -0.191796, -0.114142, -0.146658, -0.031319, 0.11172, 0.11172, 0.11172, 0.131662, 0.131662, 0.131662, 0.103118, 0.103118, 0.069323, 0.431719, 0.125184, 0.125184, 0.345224, 0.345224, 0.120192, 0.120192, 0.065098, 0.099835, 0.099835, 0.085834, 0.085834, 0.058298, 0.058298, 0.123103, 0.107119, 0.109706]"
COC(=O)CC1([NH3+])CCN(C(=O)OC(C)(C)C)CC1,"[-0.134332, -0.250519, 0.653306, -0.573416, -0.406675, 0.329535, -0.505379, -0.243305, -0.003706, -0.24046, 0.690205, -0.684366, -0.348489, 0.453604, -0.421716, -0.432958, -0.435209, -0.008049, -0.256495, 0.112944, 0.109457, 0.123345, 0.159838, 0.181829, 0.409728, 0.40101, 0.369607, 0.119677, 0.126499, 0.084791, 0.072895, 0.123446, 0.125026, 0.123069, 0.121263, 0.12593, 0.132796, 0.125454, 0.129073, 0.120781, 0.091031, 0.081105, 0.126843, 0.120989]"
CC(C)(C)OC(=O)N1CC(=CC(=O)Nc2nnc3ccccn23)C1,"[-0.425434, 0.455759, -0.437566, -0.43703, -0.352807, 0.709548, -0.666664, -0.275347, -0.074953, 0.161665, -0.347291, 0.642366, -0.642046, -0.472127, 0.398599, -0.383466, -0.416094, 0.301618, -0.183747, -0.044591, -0.148955, 0.024778, -0.06677, -0.080158, 0.127262, 0.127262, 0.127262, 0.127262, 0.127262, 0.127262, 0.127262, 0.127262, 0.127262, 0.115816, 0.115816, 0.17876, 0.383329, 0.159268, 0.133689, 0.146056, 0.150987, 0.115816, 0.115816]"
CCC(C#N)S(=O)(=O)c1ccc(F)c(Cl)c1,"[-0.322225, -0.085449, -0.196442, 0.35718, -0.472897, 1.081126, -0.617263, -0.617263, -0.119951, -0.048415, -0.195288, 0.271979, -0.132909, 0.039007, -0.077106, -0.111592, 0.114693, 0.114693, 0.114693, 0.096014, 0.096014, 0.20568, 0.147703, 0.185075, 0.172947]"
Cn1ccnc1C(c1ccc(Cl)cc1Cl)[NH+]1CC[NH2+]CC1,"[-0.234954, 0.066413, -0.138474, -0.045808, -0.480573, 0.190795, -0.004248, -0.047707, -0.093766, -0.161254, 0.183489, -0.118709, -0.220583, 0.124735, -0.068159, -0.024812, -0.082594, -0.033536, -0.183464, -0.033536, -0.082594, 0.131132, 0.131132, 0.131132, 0.151199, 0.126058, 0.162557, 0.158683, 0.14798, 0.168777, 0.288763, 0.147822, 0.147822, 0.13923, 0.13923, 0.371858, 0.371858, 0.13923, 0.13923, 0.147822, 0.147822]"
COCC(C)(C[NH3+])[NH+](C)Cc1ccccc1Cl,"[-0.137365, -0.231395, -0.061888, 0.223429, -0.442288, -0.068837, -0.422956, -0.021181, -0.25287, -0.091785, 0.006275, -0.125668, -0.098201, -0.066518, -0.165105, 0.107456, -0.116322, 0.095744, 0.095744, 0.095744, 0.104857, 0.104857, 0.149396, 0.149396, 0.149396, 0.143451, 0.143451, 0.398989, 0.398989, 0.398989, 0.322888, 0.14977, 0.14977, 0.14977, 0.121917, 0.121917, 0.142748, 0.115724, 0.121527, 0.140183]"
Cc1cn2ncn(CC(=O)N3CCCC3)c(=O)c2c1C,"[-0.350347, 0.038866, -0.165576, 0.209917, -0.39128, 0.164443, -0.118158, -0.166595, 0.506038, -0.669386, -0.130476, -0.01902, -0.13446, -0.13446, -0.01902, 0.489338, -0.605582, -0.150033, 0.045531, -0.345539, 0.120214, 0.120214, 0.120214, 0.155999, 0.148193, 0.14209, 0.14209, 0.076366, 0.076366, 0.084407, 0.084407, 0.084407, 0.084407, 0.076366, 0.076366, 0.117897, 0.117897, 0.117897]"
CC(C#N)CSc1nc2sccc2c(=O)[nH]1,"[-0.350676, 0.041716, 0.342208, -0.535766, -0.167536, -0.070604, 0.373856, -0.458668, 0.186192, 0.07993, -0.174871, -0.111973, -0.175859, 0.582895, -0.667769, -0.388594, 0.129971, 0.129971, 0.129971, 0.147743, 0.125956, 0.125956, 0.175861, 0.13889, 0.391201]"
O=C(CC1Cn2ncnc2NC1=O)Nc1cccnc1,"[-0.592392, 0.612847, -0.29368, -0.108748, -0.058608, 0.067739, -0.4215, 0.182421, -0.58718, 0.440968, -0.441329, 0.602526, -0.598119, -0.428293, 0.21057, -0.144289, -0.123501, 0.071374, -0.410401, -0.00048, 0.139089, 0.139089, 0.133452, 0.111225, 0.111225, 0.144553, 0.406939, 0.373176, 0.123419, 0.130742, 0.089547, 0.11762]"
BrCC[NH+](Cc1c(F)cccc1)CCn1ncnc1,"[-0.156557, -0.108346, -0.053102, 0.003029, -0.08122, -0.06218, 0.252789, -0.155418, -0.225283, -0.054381, -0.113689, -0.119086, -0.065547, -0.105751, 0.161627, -0.391999, 0.166986, -0.520915, 0.101736, 0.105566, 0.145516, 0.120128, 0.143673, 0.320689, 0.150551, 0.140643, 0.149307, 0.119296, 0.115421, 0.1401, 0.136072, 0.130366, 0.152454, 0.132295, 0.144744, 0.180485]"
S1[C@H](c2cnccc2)[NH2+][C@H](C(=O)c2c3c([nH]c2)cc(C)cc3)C1,"[-0.125248, 0.100286, -0.008765, 0.065466, -0.413652, 0.113926, -0.133237, -0.073984, -0.220435, 0.045635, 0.413557, -0.535226, -0.208713, -0.016933, 0.163379, -0.251228, 0.050176, -0.255554, 0.162395, -0.373075, -0.184728, -0.126275, -0.192434, 0.140442, 0.115013, 0.096867, 0.136987, 0.130005, 0.386818, 0.338735, 0.147478, 0.387826, 0.150856, 0.135733, 0.119033, 0.117447, 0.117135, 0.109723, 0.101567, 0.146269, 0.126735]"
CCOC(=O)C(=[N+]=[N-])c1nnc(-c2ccccc2)o1,"[-0.364562, 0.125689, -0.276312, 0.620582, -0.55111, -0.201527, 0.303942, -0.071634, 0.355061, -0.36342, -0.340553, 0.351238, -0.013723, -0.104967, -0.093373, -0.075701, -0.093373, -0.104967, -0.214141, 0.121703, 0.121703, 0.121703, 0.0811, 0.0811, 0.117138, 0.118852, 0.113562, 0.118852, 0.117138]"
C=CCSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1,"[-0.313662, -0.021243, -0.141472, -0.072502, 0.230931, -0.356999, -0.403393, 0.466952, -0.318516, 0.672709, -0.632233, -0.107075, -0.216387, -0.216387, -0.156849, 0.156165, -0.137385, -0.135375, 0.160602, -0.13472, -0.135375, -0.137385, 0.142483, 0.142483, 0.105782, 0.114447, 0.114447, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.12211, 0.151714, 0.146933, 0.146933, 0.151714]"
CCCSc1c(OC)cccc1-c1nnnn1C,"[-0.325905, -0.06219, -0.130343, -0.155191, -0.074054, 0.240742, -0.225927, -0.135273, -0.219732, -0.044176, -0.155431, -0.003488, 0.232379, -0.362002, -0.128164, -0.184925, 0.151753, -0.256204, 0.104287, 0.104287, 0.104287, 0.074375, 0.074375, 0.100279, 0.100279, 0.112178, 0.112178, 0.112178, 0.141121, 0.123537, 0.130838, 0.147977, 0.147977, 0.147977]"
CC(C)c1nsc2c1c(Br)cn2C,"[-0.353641, 0.078202, -0.353641, 0.25707, -0.519097, 0.125977, 0.029962, -0.145712, -0.005658, -0.079222, -0.139927, 0.079688, -0.224693, 0.106574, 0.106574, 0.106574, 0.064863, 0.106574, 0.106574, 0.106574, 0.158446, 0.129313, 0.129313, 0.129313]"
COc1ccc(C(=O)c2c(N)c(C#N)c(C)n2-c2ccccc2)cc1,"[-0.12918, -0.250223, 0.272137, -0.218612, -0.088101, -0.066215, 0.392453, -0.623777, -0.169624, 0.275065, -0.602192, -0.25802, 0.380321, -0.589237, 0.255979, -0.409978, -0.053695, 0.161048, -0.162705, -0.07418, -0.093874, -0.07418, -0.162705, -0.088101, -0.218612, 0.106478, 0.106478, 0.106478, 0.130835, 0.116584, 0.367801, 0.367801, 0.149833, 0.149833, 0.149833, 0.133437, 0.110203, 0.109551, 0.110203, 0.133437, 0.116584, 0.130835]"
CC(C)C(c1ncc(C(F)(F)F)cc1Cl)C(C)[NH3+],"[-0.376551, 0.128983, -0.376551, -0.153525, 0.199131, -0.381788, 0.104703, -0.166171, 0.776415, -0.253176, -0.253176, -0.253176, -0.08971, 0.060114, -0.050047, 0.230471, -0.416849, -0.48305, 0.109452, 0.109452, 0.109452, 0.051159, 0.109452, 0.109452, 0.109452, 0.099971, 0.122724, 0.1689, 0.074741, 0.128237, 0.128237, 0.128237, 0.398345, 0.398345, 0.398345]"
CC(C)Oc1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.408311, 0.321748, -0.408311, -0.308856, 0.419906, -0.364944, -0.005349, 0.195461, -0.26713, 0.157949, -0.267189, -0.267189, -0.120373, -0.256707, 1.30977, -0.802975, -0.685882, -0.685882, 0.120096, 0.120096, 0.120096, 0.045043, 0.120096, 0.120096, 0.120096, 0.115489, 0.078212, 0.128181, 0.128181, 0.128181, 0.128181, 0.146011, 0.413106, 0.413106]"
O=C1N(C)C2=N[C@H](C(C)C)CN2c2[nH]c(CCCC(C)C)nc21,"[-0.647525, 0.496152, -0.157236, -0.194091, 0.423948, -0.599089, 0.133353, 0.076892, -0.360569, -0.360569, -0.067778, -0.154971, 0.286205, -0.345822, 0.388054, -0.221644, -0.114936, -0.161614, 0.128289, -0.366061, -0.366061, -0.543955, -0.120296, 0.119872, 0.119872, 0.119872, 0.060075, 0.053722, 0.103987, 0.103987, 0.103987, 0.103987, 0.103987, 0.103987, 0.100267, 0.100267, 0.385853, 0.11371, 0.11371, 0.075875, 0.075875, 0.072814, 0.072814, 0.038393, 0.100401, 0.100401, 0.100401, 0.100401, 0.100401, 0.100401]"
C[NH2+]C(C)(C[NH+]1CCOc2ccccc2C1)C(=O)[O-],"[-0.211824, -0.171844, 0.144093, -0.431471, -0.119692, 0.010361, -0.101356, 0.040133, -0.304841, 0.209083, -0.206091, -0.068991, -0.118847, -0.122736, -0.035049, -0.070331, 0.629182, -0.727365, -0.760711, 0.141755, 0.141755, 0.141755, 0.359433, 0.359433, 0.15141, 0.15141, 0.15141, 0.145209, 0.145209, 0.304468, 0.128253, 0.128253, 0.100892, 0.100892, 0.136691, 0.113607, 0.113252, 0.121843, 0.140684, 0.140684]"
CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=NC2C=CC=CN12,"[-0.231349, -5.8e-05, -0.231349, 0.308417, -0.397752, 0.527102, -0.612934, -0.193548, -0.198708, 0.606073, -0.656555, -0.150235, -0.200091, 0.379263, -0.603603, 0.279476, -0.198438, -0.079556, -0.201864, 0.002377, -0.155486, 0.124819, 0.124819, 0.124819, 0.124819, 0.124819, 0.124819, 0.120114, 0.120114, 0.120114, 0.118156, 0.118156, 0.118156, 0.052591, 0.122782, 0.120442, 0.126477, 0.122804]"
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CC#N,"[-0.320952, -0.101894, -0.006147, 0.015065, -0.018097, 0.102952, -0.121973, -0.071208, -0.134491, 1.206054, -0.553746, -0.693692, -0.693692, -0.071208, -0.121973, -0.220524, 0.032209, -0.211361, 0.397453, -0.567089, 0.106294, 0.106294, 0.106294, 0.094368, 0.094368, 0.12909, 0.13259, 0.210677, 0.210677, 0.210677, 0.13259, 0.12909, 0.151291, 0.170007, 0.170007]"
S1(=O)(=O)N(CCCCc2ccncc2)C(=O)[C@@H]2[C@H]1[C@@H]1O[C@H]2CC1,"[1.187601, -0.596253, -0.596253, -0.329168, 0.008583, -0.15335, -0.110629, -0.177159, 0.162026, -0.204767, 0.11201, -0.459063, 0.11201, -0.204767, 0.547567, -0.602032, -0.183162, -0.233217, 0.192291, -0.383506, 0.194672, -0.19535, -0.186468, 0.099765, 0.099765, 0.085738, 0.085738, 0.07834, 0.07834, 0.094425, 0.094425, 0.132317, 0.08959, 0.08959, 0.132317, 0.157596, 0.189733, 0.092711, 0.088415, 0.101023, 0.101023, 0.103769, 0.103769]"
CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N,"[-0.361483, 0.115964, -0.257033, 0.61394, -0.611925, -0.353068, 0.398012, -0.416171, -0.543025, 0.419387, -0.010399, -0.103713, -0.098856, -0.083207, -0.098856, -0.103713, -0.547014, 0.499224, -0.625891, 0.117381, 0.117381, 0.117381, 0.070102, 0.070102, 0.135425, 0.135425, 0.135425, 0.095482, 0.113597, 0.110259, 0.113597, 0.095482, 0.370393, 0.370393]"
Nc1cccc(Oc2cccc(Oc3cccc(N)c3)n2)c1,"[-0.71941, 0.326717, -0.263879, -0.052502, -0.280888, 0.284168, -0.291556, 0.450878, -0.281883, 0.030819, -0.281883, 0.450878, -0.291556, 0.284168, -0.280888, -0.052502, -0.263879, 0.326717, -0.71941, -0.350843, -0.585758, -0.350843, 0.360279, 0.360279, 0.123956, 0.111466, 0.130516, 0.150977, 0.12672, 0.150977, 0.130516, 0.111466, 0.123956, 0.360279, 0.360279, 0.155835, 0.155835]"
O=C(OC1CC2[NH+](C)C(C(O)C2O)C1)Cc1ccccc1,"[-0.609812, 0.673951, -0.328031, 0.22591, -0.252418, 0.061678, -0.012918, -0.239505, 0.067164, 0.140448, -0.623331, 0.142858, -0.588502, -0.269455, -0.341157, 0.115501, -0.161443, -0.093113, -0.110768, -0.090749, -0.16322, 0.068812, 0.128194, 0.128645, 0.115178, 0.33863, 0.139051, 0.144742, 0.143086, 0.112495, 0.071884, 0.412911, 0.080159, 0.451457, 0.126727, 0.129665, 0.158816, 0.149488, 0.117943, 0.108752, 0.107822, 0.10673, 0.115723]"
NC(=O)c1c(F)cccc1-n1ncc2c(Cl)cccc12,"[-0.678812, 0.651902, -0.709492, -0.247825, 0.300996, -0.150896, -0.233345, -0.027695, -0.195544, 0.16231, 0.07072, -0.301457, -0.017149, -0.091521, 0.134244, -0.11721, -0.187142, -0.051216, -0.181523, 0.123778, 0.391549, 0.391549, 0.156104, 0.12839, 0.142667, 0.144647, 0.137281, 0.122043, 0.132648]"
CC1Cc2ccccc2N1c1c(F)cc(N)cc1F,"[-0.395075, 0.177626, -0.21348, 0.028743, -0.145377, -0.141594, -0.10234, -0.199479, 0.128033, -0.224043, -0.116868, 0.262134, -0.143132, -0.39839, 0.364581, -0.700488, -0.39839, 0.262134, -0.143132, 0.112889, 0.112889, 0.112889, 0.056596, 0.099521, 0.099521, 0.114721, 0.10165, 0.106973, 0.122247, 0.16121, 0.368109, 0.368109, 0.16121]"
COc1[nH]c(C(O)C2OC(C)(C)OCC2O)nc1C#N,"[-0.137336, -0.187684, 0.336829, -0.351473, 0.303046, 0.133675, -0.595265, 0.089968, -0.361647, 0.544584, -0.471259, -0.471259, -0.388456, -0.005885, 0.173558, -0.646326, -0.511564, -0.050331, 0.326035, -0.545755, 0.121316, 0.121316, 0.121316, 0.359889, 0.081212, 0.448909, 0.06275, 0.13877, 0.13877, 0.13877, 0.13877, 0.13877, 0.13877, 0.089781, 0.089781, 0.045982, 0.44167]"
COc1c(C)cc(Cl)cc1OCC[NH+]1CC[NH2+]CC1,"[-0.137392, -0.241484, 0.052854, 0.10643, -0.362318, -0.256755, 0.168628, -0.149037, -0.294142, 0.188276, -0.221821, 0.033811, -0.099201, 0.000498, -0.085331, -0.04291, -0.206961, -0.04185, -0.08338, 0.09743, 0.11209, 0.09781, 0.124328, 0.130709, 0.12206, 0.134205, 0.159309, 0.090391, 0.095615, 0.126523, 0.147962, 0.323989, 0.142318, 0.151567, 0.132136, 0.141031, 0.384881, 0.385724, 0.134384, 0.135035, 0.156624, 0.145966]"
O=C(NC1CCCCNC1=O)c1cc(Cl)c2c(c1)OCCCO2,"[-0.675496, 0.558614, -0.40468, 0.063445, -0.169848, -0.128878, -0.157908, 0.035418, -0.407046, 0.538428, -0.719329, -0.040552, -0.178046, 0.060005, -0.111329, 0.116957, 0.161497, -0.211001, -0.297645, 0.074248, -0.212616, 0.07591, -0.250612, 0.34446, 0.096907, 0.091842, 0.091842, 0.076568, 0.076568, 0.084243, 0.084243, 0.073021, 0.073021, 0.364867, 0.146894, 0.147462, 0.073173, 0.073173, 0.107737, 0.107737, 0.083353, 0.083353]"
C[NH+](C)Cc1cc(CC2CC([NH+](C)C)C2(C)C)no1,"[-0.248141, 0.09464, -0.248141, -0.130506, 0.237232, -0.349186, 0.261389, -0.209115, -0.011643, -0.236856, 0.042656, 0.069864, -0.245909, -0.245909, 0.172468, -0.398368, -0.398368, -0.344475, -0.080526, 0.147073, 0.147073, 0.147073, 0.332697, 0.147073, 0.147073, 0.147073, 0.164468, 0.164468, 0.202449, 0.112324, 0.112324, 0.069469, 0.107519, 0.107519, 0.094891, 0.341211, 0.142901, 0.142901, 0.142901, 0.142901, 0.142901, 0.142901, 0.119952, 0.119952, 0.119952, 0.119952, 0.119952, 0.119952]"
CCCc1ncn2ccnc(NCc3ccccn3)c12,"[-0.326366, -0.051976, -0.178191, 0.170156, -0.476217, 0.065757, 0.082676, -0.096686, 0.020931, -0.500894, 0.373611, -0.438393, -0.054745, 0.249619, -0.181755, -0.025852, -0.152227, 0.109319, -0.448167, -0.086047, 0.093918, 0.093918, 0.093918, 0.066107, 0.066107, 0.08612, 0.08612, 0.150037, 0.153125, 0.113343, 0.310082, 0.081564, 0.081564, 0.127807, 0.122319, 0.128236, 0.091161]"
CCN1c2ccc(N)cc2N(COC)CC12CCCC2,"[-0.361738, 0.029999, -0.249172, 0.062855, -0.195887, -0.27409, 0.278177, -0.745772, -0.34281, 0.111724, -0.215168, 0.152581, -0.282735, -0.134479, -0.104146, 0.207253, -0.203482, -0.113445, -0.118185, -0.200647, 0.109318, 0.109318, 0.109318, 0.066198, 0.066198, 0.115505, 0.127288, 0.347706, 0.347706, 0.13486, 0.053895, 0.053895, 0.097574, 0.097574, 0.097574, 0.076762, 0.076762, 0.08411, 0.08411, 0.068819, 0.068819, 0.068819, 0.068819, 0.08411, 0.08411]"
CC(C)(C)OC(=O)n1c(C#N)cc2c(O)cccc12,"[-0.443829, 0.45804, -0.426304, -0.442959, -0.320775, 0.712895, -0.586607, -0.177863, 0.087526, 0.3091, -0.519361, -0.163989, -0.104348, 0.319754, -0.532211, -0.281098, -0.037742, -0.233553, 0.172519, 0.131473, 0.131473, 0.131473, 0.131473, 0.131473, 0.131473, 0.131473, 0.131473, 0.131473, 0.174537, 0.468451, 0.146295, 0.116961, 0.121307]"
CCC1CN(C(=O)CN2C=Nc3ccccc3S2(=O)=O)CCO1,"[-0.317431, -0.141509, 0.185245, -0.11444, -0.135779, 0.513396, -0.643842, -0.164245, -0.221501, 0.256083, -0.545592, 0.265998, -0.161008, -0.047757, -0.097628, -0.064735, -0.210791, 1.191027, -0.607626, -0.607626, -0.065165, 0.047166, -0.360771, 0.100814, 0.100814, 0.100814, 0.083179, 0.083179, 0.042867, 0.106449, 0.106449, 0.161154, 0.161154, 0.134782, 0.131837, 0.122347, 0.128501, 0.136885, 0.098515, 0.098515, 0.07514, 0.07514]"
N#CC12Oc3ccccc3C1C1(C#N)Oc3ccccc3C21,"[-0.437078, 0.278457, 0.238065, -0.280384, 0.218993, -0.204045, -0.068523, -0.129206, -0.103993, -0.021695, -0.152777, 0.238065, 0.278457, -0.437078, -0.280384, 0.218993, -0.204045, -0.068523, -0.129206, -0.103993, -0.021695, -0.152777, 0.143217, 0.113094, 0.109924, 0.126369, 0.16958, 0.143217, 0.113094, 0.109924, 0.126369, 0.16958]"
COc1cc(Br)cc(C=CCO)c1O,"[-0.121935, -0.203413, 0.150162, -0.280999, 0.115978, -0.150911, -0.216387, 0.017934, -0.131218, -0.1317, 0.131623, -0.658884, 0.167381, -0.509738, 0.107263, 0.107263, 0.107263, 0.146461, 0.127369, 0.105304, 0.112578, 0.056634, 0.056634, 0.450858, 0.444481]"
[NH3+]Cc1sc2cccc(F)c2c1C[NH+]1CCCC1,"[-0.436402, 0.009966, -0.043623, 0.033717, 0.03574, -0.160276, -0.047766, -0.243069, 0.265189, -0.148563, -0.112563, -0.006646, -0.102588, 0.000954, -0.037436, -0.139551, -0.139551, -0.037436, 0.399323, 0.399323, 0.399323, 0.137176, 0.137176, 0.1338, 0.119228, 0.153705, 0.14177, 0.14177, 0.311338, 0.117378, 0.117378, 0.091616, 0.091616, 0.091616, 0.091616, 0.117378, 0.117378]"
Cc1cc(N2C(=O)CCC(C(=O)[O-])C2C)nn1C,"[-0.39023, 0.204689, -0.412037, 0.290641, -0.230129, 0.577488, -0.679902, -0.266253, -0.118492, -0.176416, 0.713782, -0.835337, -0.816647, 0.172331, -0.394443, -0.502675, 0.172487, -0.246948, 0.136515, 0.136515, 0.136515, 0.173098, 0.127525, 0.127525, 0.084771, 0.084771, 0.105027, 0.061887, 0.126852, 0.126852, 0.126852, 0.127795, 0.127795, 0.127795]"
CN1CCN(Cc2coc(-c3cccc(F)c3)n2)c2cccnc21,"[-0.214749, -0.168269, -0.049219, -0.059184, -0.143465, -0.06907, 0.141735, -0.055197, -0.167695, 0.362244, 0.018628, -0.145892, -0.052619, -0.229106, 0.305518, -0.165036, -0.244398, -0.516818, 0.067198, -0.154578, -0.163296, 0.047276, -0.474368, 0.254197, 0.09467, 0.095048, 0.112441, 0.075255, 0.09791, 0.094157, 0.073814, 0.110057, 0.097632, 0.156821, 0.123373, 0.122959, 0.153565, 0.146239, 0.116452, 0.121257, 0.084514]"
CC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2F)CC1,"[-0.430778, 0.451366, -0.430778, -0.430778, -0.35361, 0.691651, -0.680454, -0.233862, -0.012888, -0.207661, 0.157354, -0.414035, 0.009316, 0.205523, -0.708037, -0.24886, -0.105488, -0.279174, 0.191684, -0.146715, -0.207661, -0.012888, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.125119, 0.077542, 0.077542, 0.09452, 0.09452, 0.044318, 0.281355, 0.343317, 0.343317, 0.124464, 0.107597, 0.138085, 0.09452, 0.09452, 0.077542, 0.077542]"
COC(=O)C(c1cccc(C#N)c1)[NH+](C)Cc1nc(C)cs1,"[-0.130799, -0.231749, 0.578096, -0.523487, -0.091654, 0.052133, -0.098254, -0.072833, -0.098023, 0.047432, 0.328359, -0.508836, -0.15017, 0.039673, -0.245644, -0.119023, 0.159723, -0.440661, 0.286757, -0.391587, -0.28286, 0.095787, 0.128067, 0.117688, 0.115713, 0.186345, 0.15288, 0.127361, 0.146338, 0.149049, 0.33041, 0.143024, 0.140632, 0.149998, 0.171853, 0.146885, 0.137227, 0.131928, 0.132133, 0.19009]"
[NH3+]CC1(C2C=CC=CC2)CC2=CCC=C(C(F)(F)F)C2C1,"[-0.42935, -0.028349, 0.098963, -0.023201, -0.1359, -0.10926, -0.140611, -0.091834, -0.139796, -0.238234, 0.069685, -0.184896, -0.101156, -0.052088, -0.192979, 0.773353, -0.261242, -0.261242, -0.261242, 0.002242, -0.227186, 0.392632, 0.392632, 0.392632, 0.109219, 0.109219, 0.070539, 0.101438, 0.102722, 0.104615, 0.096227, 0.084979, 0.084979, 0.103951, 0.103951, 0.112307, 0.097812, 0.097812, 0.114281, 0.08394, 0.089218, 0.089218]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)[NH+]1C(C)CCCC1,"[1.317352, -0.981105, -0.981105, -0.989437, -0.422059, 1.317352, -0.981105, -0.981105, -0.989437, -0.015221, 0.165326, -0.400422, -0.176708, -0.123349, -0.144136, -0.023451, 0.102349, 0.258443, 0.07212, 0.116811, 0.116811, 0.116811, 0.083199, 0.083199, 0.064982, 0.064982, 0.083153, 0.083153, 0.081299, 0.081299]"
CCOC(=O)CCCn1nccc1C(F)(F)F,"[-0.36723, 0.123515, -0.311979, 0.665287, -0.62052, -0.287377, -0.130063, -0.069216, 0.190791, -0.367262, 0.006054, -0.217186, -0.123051, 0.763475, -0.247798, -0.247798, -0.247798, 0.119003, 0.119003, 0.119003, 0.070119, 0.070119, 0.142066, 0.142066, 0.086098, 0.086098, 0.110355, 0.110355, 0.14223, 0.171645]"
O=c1c2c(oc(C(=O)CCO)c1)cc(O)cc2CC(=O)C,"[-0.590925, 0.472745, -0.222038, 0.298443, -0.174687, 0.169985, 0.466839, -0.493029, -0.323889, 0.156314, -0.643708, -0.307334, -0.379724, 0.403295, -0.524398, -0.304784, 0.182041, -0.3165, 0.605716, -0.582696, -0.490143, 0.150271, 0.150271, 0.05552, 0.05552, 0.440151, 0.182924, 0.189634, 0.472728, 0.148038, 0.135105, 0.135105, 0.16107, 0.16107, 0.16107]"
P([O-])([O-])(=O)COCOCn1c(=O)[nH]c(=O)c(C)c1,"[1.258759, -0.868274, -0.874146, -0.882123, -0.21013, -0.279092, 0.236819, -0.295234, 0.155027, -0.186854, 0.630729, -0.57735, -0.495625, 0.49435, -0.592347, -0.127583, -0.307134, -0.032987, 0.043823, 0.047727, 0.002969, 0.023823, 0.087124, 0.080188, 0.307157, 0.088855, 0.082412, 0.094811, 0.094303]"
Cn1ncnc1NC(=O)C1COc2ccc(F)cc2C1,"[-0.250865, 0.125757, -0.428466, 0.17582, -0.578705, 0.435948, -0.446544, 0.612497, -0.592584, -0.156696, 0.046673, -0.276835, 0.18258, -0.181594, -0.221767, 0.273137, -0.175935, -0.2753, 0.026539, -0.168186, 0.140857, 0.140857, 0.140857, 0.144804, 0.357063, 0.133517, 0.088699, 0.088699, 0.137419, 0.145016, 0.154727, 0.101006, 0.101006]"
Clc1ccccc1C1C=C(c2cccnc2)Nc2nnnn21,"[-0.105808, 0.110611, -0.161585, -0.070713, -0.096094, -0.1231, -0.025941, 0.122647, -0.300479, 0.185556, -0.004752, -0.06589, -0.137053, 0.106267, -0.415896, 0.075214, -0.377694, 0.425765, -0.452879, -0.121888, -0.17548, -0.002559, 0.139021, 0.118717, 0.114357, 0.125628, 0.105962, 0.157633, 0.127519, 0.134612, 0.09565, 0.104354, 0.388298]"
Cc1cc(N2CC3CC(C2)c2cccc(=O)n2C3)n2nc(C)c(C)c2n1,"[-0.40174, 0.37708, -0.430908, 0.310136, -0.16881, -0.037425, -0.026108, -0.191631, -0.083548, -0.014242, 0.209892, -0.264866, 0.022065, -0.294824, 0.518616, -0.729714, -0.135617, -0.022822, 0.050275, -0.412442, 0.203928, -0.37658, -0.121385, -0.312886, 0.235013, -0.578546, 0.131147, 0.131147, 0.131147, 0.151219, 0.102765, 0.102765, 0.089233, 0.104298, 0.104298, 0.122676, 0.087575, 0.087575, 0.146187, 0.120406, 0.140165, 0.099581, 0.099581, 0.130951, 0.130951, 0.130951, 0.110824, 0.110824, 0.110824]"
CCOC(=O)C(CC)n1c(-c2cccc(N)c2)csc1=O,"[-0.364865, 0.121562, -0.279368, 0.587983, -0.589495, -0.007896, -0.10154, -0.326286, -0.156078, 0.137592, 0.056059, -0.186331, -0.065254, -0.223636, 0.313401, -0.719152, -0.267579, -0.28669, -0.005017, 0.449985, -0.588653, 0.119151, 0.119151, 0.119151, 0.073779, 0.073779, 0.099262, 0.093268, 0.093268, 0.108394, 0.108394, 0.108394, 0.110918, 0.108674, 0.125336, 0.352204, 0.352204, 0.141939, 0.193991]"
C=CCc1c(C)nn(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C,"[-0.358382, -0.026727, -0.134398, -0.107628, 0.257454, -0.386072, -0.464547, -0.00928, 0.538554, -0.561676, -0.10118, -0.296564, 0.554104, -0.664403, -0.156627, -0.059862, 0.068357, -0.147555, -0.093751, -0.106742, -0.093751, -0.147555, -0.040906, 0.178548, -0.400632, 0.137461, 0.137461, 0.094729, 0.100534, 0.100534, 0.139614, 0.139614, 0.139614, 0.129853, 0.148389, 0.148389, 0.096862, 0.096862, 0.109384, 0.108212, 0.107421, 0.108212, 0.109384, 0.086166, 0.086166, 0.145454, 0.145454, 0.145454]"
c1ccc(C2(c3ccccc3)OCC(Cn3cncn3)O2)cc1,"[-0.102221, -0.093712, -0.125754, -0.023822, 0.389538, -0.025, -0.127432, -0.093747, -0.104868, -0.094365, -0.119848, -0.365265, 0.00923, 0.170676, -0.134796, 0.157298, 0.105429, -0.51402, 0.160545, -0.389667, -0.380613, -0.125376, -0.096927, 0.10724, 0.108013, 0.111116, 0.111914, 0.111559, 0.108667, 0.109126, 0.107706, 0.084143, 0.09208, 0.079975, 0.133836, 0.120427, 0.173891, 0.144102, 0.110506, 0.110415]"
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]"
N#CC(C(=O)c1scnc1C1CC1)c1nnc2n1CCCCC2,"[-0.469922, 0.363092, -0.205619, 0.486604, -0.428272, -0.230841, 0.136859, 0.038913, -0.392781, 0.202648, -0.080519, -0.219101, -0.219101, 0.237813, -0.363717, -0.400895, 0.308811, -0.086975, -0.01381, -0.150043, -0.133435, -0.118046, -0.205424, 0.199546, 0.185326, 0.109571, 0.126134, 0.126134, 0.126134, 0.126134, 0.09602, 0.09602, 0.090415, 0.090415, 0.079385, 0.079385, 0.083823, 0.083823, 0.122748, 0.122748]"
CCOC(=O)C(C)c1c(Br)nc(C)nc1C(F)(F)F,"[-0.362037, 0.12537, -0.260105, 0.599271, -0.621682, -0.104361, -0.344976, -0.018297, 0.261393, -0.041173, -0.444789, 0.525691, -0.448825, -0.422271, 0.066676, 0.737772, -0.237843, -0.237843, -0.237843, 0.119052, 0.119052, 0.119052, 0.071869, 0.071869, 0.138029, 0.120472, 0.120472, 0.120472, 0.155178, 0.155178, 0.155178]"
[NH+]1(Cc2ccccc2)CCC(n2c(C#C)ccc2)CC1,"[-0.003868, -0.102905, 0.060531, -0.149436, -0.092066, -0.094461, -0.092745, -0.144625, -0.042162, -0.210795, 0.11165, -0.016577, 0.114735, -0.062199, -0.369852, -0.23374, -0.216823, -0.082761, -0.207474, -0.033266, 0.31292, 0.134111, 0.131536, 0.130591, 0.108144, 0.108967, 0.110488, 0.118934, 0.125735, 0.131179, 0.114749, 0.111904, 0.078257, 0.273308, 0.141789, 0.13609, 0.13721, 0.115438, 0.113384, 0.128392, 0.105713]"
[O-][N+](=O)c1nc2n(c1)C[C@@](COc1ccc(OC)cc1)(C)O2,"[-0.468494, 0.59773, -0.474811, 0.101388, -0.589174, 0.497487, -0.024051, -0.054325, -0.115861, 0.320045, -0.040641, -0.266907, 0.220951, -0.190727, -0.206997, 0.238553, -0.259818, -0.128347, -0.206997, -0.190727, -0.43364, -0.284989, 0.209294, 0.138436, 0.138436, 0.099, 0.099, 0.136502, 0.129484, 0.104763, 0.104763, 0.104763, 0.129484, 0.136502, 0.143308, 0.143308, 0.143308]"
S=C1N(C(c2ccccc2)C)C[NH+](CC)CN1,"[-0.739204, 0.412561, -0.164705, 0.142823, 0.055999, -0.15351, -0.095578, -0.112385, -0.097166, -0.143912, -0.380975, 0.037115, -0.056044, 0.010266, -0.364178, 0.089307, -0.367523, 0.102173, 0.11376, 0.105745, 0.103494, 0.104714, 0.111818, 0.126242, 0.124493, 0.1093, 0.151049, 0.137761, 0.34872, 0.11873, 0.127778, 0.12126, 0.129452, 0.13139, 0.138558, 0.147696, 0.372976]"
CCNc1nc2sccn2c1S(=O)(=O)N(C)C1CC1,"[-0.353694, 0.091843, -0.37049, 0.374855, -0.565641, 0.24666, 0.108644, -0.231002, -0.017314, 0.020373, -0.304131, 1.127276, -0.626634, -0.626634, -0.299995, -0.208917, 0.093887, -0.253707, -0.253707, 0.115069, 0.115069, 0.115069, 0.059084, 0.059084, 0.310206, 0.200223, 0.160978, 0.114306, 0.114306, 0.114306, 0.076918, 0.123428, 0.123428, 0.123428, 0.123428]"
CCOC(=O)Nc1c(O)cccc1C1CC[NH2+]C1,"[-0.363353, 0.12714, -0.320771, 0.730644, -0.64007, -0.453698, 0.052774, 0.243017, -0.563024, -0.220447, -0.075941, -0.185001, 0.009924, -0.014984, -0.178402, 0.003157, -0.203294, -0.033456, 0.118085, 0.118092, 0.120945, 0.071253, 0.073975, 0.35626, 0.399988, 0.131893, 0.111796, 0.121693, 0.0832, 0.11121, 0.092044, 0.100616, 0.099356, 0.379698, 0.380092, 0.108513, 0.107075]"
Cc1cccc2c1CN(C(=O)OC(C)(C)C)C(C)CN2,"[-0.377627, 0.134412, -0.194555, -0.084342, -0.216592, 0.192961, -0.090482, -0.031588, -0.325364, 0.708252, -0.632431, -0.341141, 0.45188, -0.429855, -0.429855, -0.429855, 0.156874, -0.389334, -0.04111, -0.470723, 0.117406, 0.117406, 0.117406, 0.104954, 0.10397, 0.121506, 0.086861, 0.086861, 0.125791, 0.125791, 0.125791, 0.125791, 0.125791, 0.125791, 0.125791, 0.125791, 0.125791, 0.056239, 0.114555, 0.114555, 0.114555, 0.076965, 0.076965, 0.298152]"
CN(C)c1cccc(I)c1O,"[-0.226572, -0.149016, -0.226572, 0.074111, -0.168953, -0.105875, -0.128221, -0.0835, -0.076867, 0.211481, -0.502304, 0.100856, 0.100856, 0.100856, 0.100856, 0.100856, 0.100856, 0.11785, 0.113457, 0.11999, 0.425855]"
CC(C)(O)CNc1cc(Cl)nc2cc(-c3ccccc3)nn12,"[-0.443137, 0.422185, -0.443137, -0.67753, -0.066197, -0.323024, 0.373008, -0.415128, 0.361993, -0.125651, -0.553897, 0.329902, -0.382429, 0.184763, 0.038232, -0.127906, -0.098408, -0.096327, -0.098408, -0.127906, -0.394517, 0.034445, 0.128377, 0.128377, 0.128377, 0.128377, 0.128377, 0.128377, 0.445086, 0.097511, 0.097511, 0.3085, 0.181626, 0.173709, 0.112087, 0.111402, 0.107888, 0.111402, 0.112087]"
O=C([O-])C1(Cn2cc(-c3ccc(Cl)nc3)nn2)CCCC1,"[-0.82205, 0.687989, -0.818363, 0.005929, -0.110145, 0.202478, -0.133682, 0.102953, 0.004019, -0.038739, -0.189089, 0.307369, -0.144735, -0.429598, 0.08899, -0.336068, -0.208078, -0.160977, -0.115431, -0.115431, -0.160977, 0.107915, 0.107915, 0.187464, 0.126812, 0.159697, 0.118357, 0.079786, 0.079786, 0.064083, 0.064083, 0.064083, 0.064083, 0.079786, 0.079786]"
O=C([O-])c1cnc(CSc2ccc(Cl)cc2)nc1,"[-0.809379, 0.703271, -0.811972, -0.140229, 0.167728, -0.456005, 0.453015, -0.252697, -0.146972, 0.060739, -0.105334, -0.1536, 0.157171, -0.145368, -0.1536, -0.105334, -0.456005, 0.167728, 0.107203, 0.134551, 0.134551, 0.129321, 0.142345, 0.142345, 0.129321, 0.107203]"
O=C1c2cccc(Br)c2OCC12CC2,"[-0.560629, 0.446723, -0.157398, -0.060919, -0.110564, -0.086593, -0.002042, -0.106543, 0.22274, -0.24982, 0.023696, -0.008928, -0.224367, -0.224367, 0.116228, 0.1263, 0.13998, 0.097357, 0.097357, 0.130447, 0.130447, 0.130447, 0.130447]"
CCC(NC(=O)C1OCCC1C)(C(N)=O)C(C)C,"[-0.309953, -0.148765, 0.115628, -0.432661, 0.516846, -0.646348, 0.045939, -0.339808, 0.078156, -0.194392, 0.047073, -0.365434, 0.584873, -0.681064, -0.713745, 0.071357, -0.358749, -0.358749, 0.101479, 0.101479, 0.101479, 0.088002, 0.088002, 0.305206, 0.092174, 0.05919, 0.05919, 0.094635, 0.094635, 0.060476, 0.111793, 0.111793, 0.111793, 0.387474, 0.387474, 0.061918, 0.111934, 0.111934, 0.111934, 0.111934, 0.111934, 0.111934]"
Cc1ccc(-c2nc3cc4c(cc3[nH]2)=NC(=O)N=4)n1-c1cccnc1,"[-0.41365, 0.275426, -0.24841, -0.14519, 0.018003, 0.361345, -0.508817, 0.219235, -0.273784, 0.28604, 0.299721, -0.303015, 0.241474, -0.338892, -0.622536, 0.731583, -0.535988, -0.612283, -0.078857, 0.125675, -0.096356, -0.116348, 0.104765, -0.39793, 0.031152, 0.148807, 0.148807, 0.148807, 0.162944, 0.164802, 0.163068, 0.17086, 0.385519, 0.14964, 0.133603, 0.098725, 0.122057]"
CS(=O)(=O)c1ncn(C23CC4CC(CC(C4)C2)C3)n1,"[-0.560253, 1.207603, -0.667833, -0.667833, 0.10324, -0.468068, 0.121149, 0.11588, 0.21218, -0.240279, 0.052535, -0.197971, 0.052535, -0.197971, 0.052535, -0.197971, -0.240279, -0.240279, -0.293514, 0.22379, 0.22379, 0.22379, 0.183645, 0.09385, 0.09385, 0.057535, 0.077312, 0.077312, 0.057535, 0.077312, 0.077312, 0.057535, 0.077312, 0.077312, 0.09385, 0.09385, 0.09385, 0.09385]"
O=C(c1ccccc1)N1C=CN(C(=O)c2ccccc2)C1c1ncc[nH]1,"[-0.630694, 0.514562, -0.049804, -0.112029, -0.088935, -0.084837, -0.088935, -0.112029, -0.143505, -0.079234, -0.079234, -0.143505, 0.514562, -0.630694, -0.049804, -0.112029, -0.088935, -0.084837, -0.088935, -0.112029, 0.137004, 0.244966, -0.539897, -0.042285, -0.041651, -0.244314, 0.12265, 0.116267, 0.111867, 0.116267, 0.12265, 0.156639, 0.156639, 0.12265, 0.116267, 0.111867, 0.116267, 0.12265, 0.115813, 0.129697, 0.143324, 0.355537]"
Cn1ncc(NC(=O)Nc2ccccc2)c1Cl,"[-0.254027, 0.185825, -0.407211, -0.099369, 0.09672, -0.433488, 0.691926, -0.670736, -0.461776, 0.255619, -0.215613, -0.083955, -0.143081, -0.083955, -0.215613, 0.032865, -0.047813, 0.132435, 0.132435, 0.132435, 0.155702, 0.370007, 0.359636, 0.12562, 0.107772, 0.104247, 0.107772, 0.12562]"
O=c1oc2c(-c3ccccc3)n[nH]c(=O)c2c2c1CCC2,"[-0.592159, 0.581846, -0.228862, 0.245477, 0.063412, 0.035735, -0.133477, -0.090776, -0.095522, -0.090776, -0.133477, -0.191845, -0.189536, 0.531414, -0.644358, -0.207969, 0.173518, -0.125048, -0.137834, -0.109262, -0.172087, 0.115532, 0.112466, 0.110261, 0.112466, 0.115532, 0.372223, 0.094925, 0.094925, 0.082179, 0.082179, 0.10945, 0.10945]"
Nc1ccn(-c2cccc(Br)c2)c1C(=O)[O-],"[-0.71738, 0.231544, -0.332165, -0.053488, -0.010988, 0.190267, -0.184512, -0.062, -0.164957, 0.122745, -0.145394, -0.203284, -0.197981, 0.665417, -0.82106, -0.800738, 0.340081, 0.340081, 0.153287, 0.132942, 0.129535, 0.117609, 0.128611, 0.141828]"
Cc1nc(-c2scc3c2OCCO3)n(-c2ccccn2)n1,"[-0.417387, 0.44531, -0.572802, 0.32207, -0.220227, 0.093183, -0.298829, 0.155495, 0.136133, -0.222472, 0.016251, 0.018827, -0.253035, 0.065013, 0.312471, -0.200512, -0.011241, -0.1521, 0.122088, -0.449155, -0.443895, 0.148942, 0.148942, 0.148942, 0.20034, 0.103539, 0.103539, 0.099787, 0.099787, 0.127435, 0.134121, 0.133571, 0.105867]"
N#CCc1ccc(CCC(=O)OCc2ccccc2)cn1,"[-0.562084, 0.404441, -0.261523, 0.268609, -0.188, -0.082272, 0.066355, -0.145513, -0.287287, 0.669734, -0.622495, -0.283779, 0.030288, 0.064265, -0.151161, -0.093504, -0.109283, -0.093504, -0.151161, 0.05235, -0.444862, 0.17736, 0.17736, 0.144567, 0.133905, 0.095304, 0.095304, 0.134302, 0.134302, 0.089497, 0.089497, 0.114454, 0.106191, 0.107279, 0.106191, 0.114454, 0.100417]"
O=C1NCCCC1([NH+]1CCCCC1)c1ccccc1,"[-0.652464, 0.50618, -0.377476, 0.033279, -0.142663, -0.221975, 0.074575, -0.049333, -0.037719, -0.150531, -0.125033, -0.152328, -0.026138, 0.01437, -0.132076, -0.083415, -0.086704, -0.084789, -0.119753, 0.374817, 0.080274, 0.066888, 0.081815, 0.104812, 0.120222, 0.125088, 0.337204, 0.122805, 0.107645, 0.102765, 0.070569, 0.073673, 0.076908, 0.098183, 0.086452, 0.097719, 0.1111, 0.116374, 0.110884, 0.112981, 0.110878, 0.123936]"
CCNS(=O)(=O)c1c(F)cc(F)cc1C#CC[NH3+],"[-0.347885, 0.095454, -0.557867, 1.217153, -0.629061, -0.629061, -0.305439, 0.349115, -0.130263, -0.349991, 0.363237, -0.146221, -0.277046, 0.208157, -0.134473, -0.074351, 0.074857, -0.456567, 0.11386, 0.11386, 0.11386, 0.060023, 0.060023, 0.365186, 0.219512, 0.179572, 0.139926, 0.139926, 0.408168, 0.408168, 0.408168]"
CCC1(OCc2ccccc2)CC(O)OC(CO)C1O,"[-0.323698, -0.164263, 0.240546, -0.351318, 0.024788, 0.067428, -0.148281, -0.09906, -0.113015, -0.09906, -0.148281, -0.336209, 0.442812, -0.700349, -0.412061, 0.104985, 0.090755, -0.633957, 0.098753, -0.591114, 0.113304, 0.113304, 0.113304, 0.082919, 0.082919, 0.074008, 0.074008, 0.11027, 0.105321, 0.104644, 0.105321, 0.11027, 0.125, 0.125, 0.038768, 0.460617, 0.073019, 0.060017, 0.060017, 0.438058, 0.076029, 0.40448]"
Cc1cc(Cc2nc(-c3ccc(CO)cc3)no2)on1,"[-0.390235, 0.31311, -0.358666, 0.282328, -0.31456, 0.456692, -0.522344, 0.324271, 0.000116, -0.098517, -0.139838, 0.08089, 0.090685, -0.629019, -0.139838, -0.098517, -0.325626, -0.091771, -0.0865, -0.380037, 0.142745, 0.142745, 0.142745, 0.19326, 0.184776, 0.184776, 0.111377, 0.115185, 0.065333, 0.065333, 0.452538, 0.115185, 0.111377]"
Nc1[nH]ncc1Cc1cccc(Br)c1,"[-0.722987, 0.333338, -0.18799, -0.467168, -0.05607, -0.145475, -0.166836, 0.136134, -0.160729, -0.065942, -0.165798, 0.126924, -0.158995, -0.216706, 0.369557, 0.369557, 0.365184, 0.130137, 0.10133, 0.10133, 0.107251, 0.113631, 0.127784, 0.132541]"
s1nc(O)c(C(=[NH2+])NCC2CCCCC2)c1Nc1c(F)cccc1,"[0.121704, -0.600544, 0.502112, -0.494531, -0.364934, 0.536257, -0.614396, -0.335938, -0.023199, 0.011359, -0.159782, -0.117667, -0.124792, -0.11865, -0.154085, 0.201033, -0.317836, 0.08962, 0.22312, -0.144847, -0.221787, -0.057145, -0.107527, -0.15137, 0.480903, 0.394175, 0.405279, 0.352724, 0.080805, 0.071074, 0.058693, 0.071575, 0.074186, 0.067844, 0.066026, 0.065928, 0.065008, 0.063479, 0.062636, 0.074396, 0.073663, 0.355935, 0.154839, 0.121425, 0.118125, 0.145107]"
O=C1N(c2c(OC)c(C)c(C#N)cc2)C(=O)[C@H]2N1CC[C@H]2O,"[-0.607427, 0.615158, -0.275897, 0.12751, 0.122288, -0.23512, -0.124715, 0.067134, -0.37426, -0.010375, 0.332592, -0.511567, -0.101951, -0.153381, 0.540296, -0.53893, -0.060413, -0.250265, 0.003217, -0.221059, 0.263285, -0.635699, 0.102703, 0.102703, 0.102703, 0.13784, 0.13784, 0.13784, 0.143954, 0.152765, 0.134539, 0.085134, 0.085134, 0.106872, 0.106872, 0.044153, 0.448523]"
CCOc1c(N)cc(C2(C)COC(C)C[NH2+]2)cc1F,"[-0.371701, 0.119135, -0.294342, 0.008982, 0.235746, -0.667078, -0.273781, 0.041252, 0.226318, -0.421142, -0.039416, -0.332524, 0.218272, -0.398169, -0.077592, -0.227171, -0.330975, 0.215535, -0.141548, 0.114835, 0.114835, 0.114835, 0.063659, 0.063659, 0.352728, 0.352728, 0.139703, 0.138709, 0.138709, 0.138709, 0.104647, 0.104647, 0.057593, 0.126406, 0.126406, 0.126406, 0.124951, 0.124951, 0.360442, 0.360442, 0.160201]"
O=C1N=C(O)/C(=C(\NCc2occc2)CC)C(=O)N1C1CCCCC1,"[-0.711273, 0.693042, -0.71981, 0.568196, -0.48299, -0.399035, 0.365122, -0.278003, -0.064641, 0.187372, -0.178764, 0.024009, -0.205608, -0.238839, -0.172491, -0.311567, 0.535165, -0.545768, -0.288344, 0.156617, -0.186351, -0.106097, -0.12678, -0.115869, -0.183944, 0.483326, 0.301674, 0.118681, 0.11693, 0.128221, 0.150436, 0.160454, 0.116984, 0.103962, 0.108287, 0.109332, 0.117385, 0.062079, 0.074212, 0.079952, 0.066587, 0.067282, 0.065711, 0.065945, 0.062805, 0.066156, 0.079236, 0.081014]"
O=C1Nc2ccc(Br)cc2C1(O)Cc1cnccn1,"[-0.589353, 0.501166, -0.395555, 0.201451, -0.174128, -0.123305, 0.088409, -0.153066, -0.144343, -0.08776, 0.236879, -0.586359, -0.275666, 0.257681, 0.016313, -0.339544, 0.050125, 0.066798, -0.394508, 0.386368, 0.142996, 0.132948, 0.142747, 0.449987, 0.128591, 0.128591, 0.108568, 0.111787, 0.112178]"
CCn1ccc2ccc(NC(=O)NC(C)(CCO)COC)cc12,"[-0.35562, 0.021999, -0.02168, -0.08061, -0.307511, -0.008642, -0.125652, -0.251209, 0.252011, -0.475758, 0.704138, -0.664287, -0.549219, 0.309764, -0.419353, -0.246701, 0.147993, -0.660235, -0.014376, -0.251204, -0.137933, -0.312348, 0.118548, 0.112626, 0.112626, 0.112626, 0.083349, 0.083349, 0.130115, 0.140794, 0.114789, 0.116246, 0.360009, 0.352922, 0.117821, 0.117821, 0.117821, 0.086841, 0.086841, 0.043682, 0.043682, 0.435614, 0.06824, 0.06824, 0.091862, 0.091862, 0.091862, 0.14624]"
CC(C)Cc1c(CO)nnn1C(C)c1ccccc1,"[-0.364967, 0.131175, -0.364967, -0.221154, 0.077638, 0.042149, 0.094728, -0.625633, -0.35307, -0.192322, 0.086171, 0.110209, -0.379891, 0.041112, -0.136333, -0.089844, -0.104052, -0.089844, -0.136333, 0.105099, 0.105099, 0.105099, 0.03674, 0.105099, 0.105099, 0.105099, 0.109621, 0.109621, 0.075311, 0.075311, 0.43292, 0.091159, 0.125843, 0.125843, 0.125843, 0.106486, 0.107961, 0.107522, 0.107961, 0.106486]"
Cc1cccc(-n2nc(C(N)=[NH2+])c(=O)cc2C)c1C,"[-0.370699, 0.119567, -0.152177, -0.081864, -0.169647, 0.051108, 0.109586, -0.162554, -0.051294, 0.530232, -0.61331, -0.610428, 0.414682, -0.599174, -0.309962, 0.272862, -0.415565, 0.041658, -0.368539, 0.123368, 0.123368, 0.123368, 0.116755, 0.118148, 0.136959, 0.395676, 0.395676, 0.400944, 0.400944, 0.176924, 0.156397, 0.156397, 0.156397, 0.128065, 0.128065, 0.128065]"
P(=O)(c1ccccc1)(c1ccccc1)C(OCC)OCC,"[0.833342, -0.765527, -0.155037, -0.076464, -0.102352, -0.083102, -0.102352, -0.076464, -0.155037, -0.076464, -0.102352, -0.083102, -0.102352, -0.076464, 0.110276, -0.295812, 0.118072, -0.361459, -0.295812, 0.118072, -0.361459, 0.109963, 0.111435, 0.110011, 0.111435, 0.109963, 0.109963, 0.111435, 0.110011, 0.111435, 0.109963, 0.075939, 0.055455, 0.055455, 0.114746, 0.114746, 0.114746, 0.055455, 0.055455, 0.114746, 0.114746, 0.114746]"
S=C(N1CC2CCC(C1)CC2)N/N=C(/c1ncncc1)C,"[-0.76405, 0.382182, -0.062899, -0.069076, 0.014456, -0.153344, -0.153344, 0.014456, -0.069076, -0.153344, -0.153344, -0.1958, -0.242873, 0.218832, 0.244455, -0.456552, 0.290026, -0.439188, 0.17344, -0.218241, -0.416009, 0.094874, 0.094874, 0.066579, 0.07177, 0.07177, 0.07177, 0.07177, 0.066579, 0.094874, 0.094874, 0.07177, 0.07177, 0.07177, 0.07177, 0.273191, 0.100832, 0.11197, 0.168221, 0.156087, 0.156087, 0.156087]"
Cc1cnc(N2CCC(C(O)c3nccn3C)CC2)nc1N,"[-0.342531, -0.085969, 0.090446, -0.598676, 0.500719, -0.191038, -0.000281, -0.178183, -0.032479, 0.150215, -0.616407, 0.197006, -0.544066, -0.051135, -0.13907, 0.056583, -0.240633, -0.178183, -0.000281, -0.625138, 0.449251, -0.665666, 0.115801, 0.115801, 0.115801, 0.096107, 0.066151, 0.066151, 0.089495, 0.089495, 0.067951, 0.078011, 0.423102, 0.125664, 0.148219, 0.129798, 0.129798, 0.129798, 0.089495, 0.089495, 0.066151, 0.066151, 0.373541, 0.373541]"
O=C(Nc1ccccc1)OC1=Nc2ccccc2C1=O,"[-0.597408, 0.754188, -0.438846, 0.249044, -0.204934, -0.080815, -0.12448, -0.080815, -0.204934, -0.278592, 0.366197, -0.499001, 0.219372, -0.16721, -0.03215, -0.126791, -0.036981, -0.148975, 0.378532, -0.428611, 0.382765, 0.132319, 0.11217, 0.108969, 0.11217, 0.132319, 0.137747, 0.11705, 0.119338, 0.128361]"
O=C1O[C@@H]2O[C@]3(C)OO[C@]24[C@@H]([C@]12OC2)CC[C@@H](C)[C@@H]4CC3,"[-0.593819, 0.586422, -0.332566, 0.295822, -0.383863, 0.482169, -0.452857, -0.22637, -0.159745, 0.11392, -0.115365, 0.089249, -0.306197, -0.061256, -0.13692, -0.159239, 0.054646, -0.363351, -0.08216, -0.143735, -0.264047, 0.103999, 0.149536, 0.149536, 0.149536, 0.122072, 0.136645, 0.136645, 0.08544, 0.08544, 0.080571, 0.080571, 0.052033, 0.107912, 0.107912, 0.107912, 0.084926, 0.091802, 0.091802, 0.117486, 0.117486]"
Clc1ccc(Cl)c(C#CC[NH+]2CC[NH2+]CC2)c1,"[-0.132612, 0.152606, -0.136211, -0.130963, 0.104162, -0.107977, 0.091033, -0.118294, -0.081267, -0.027747, 0.00316, -0.078612, -0.03569, -0.1932, -0.03569, -0.078612, -0.179116, 0.152168, 0.148849, 0.16609, 0.16609, 0.342339, 0.137367, 0.137367, 0.136266, 0.136266, 0.37902, 0.37902, 0.136266, 0.136266, 0.137367, 0.137367, 0.156922]"
CSc1nc2nc(C)c(-c3cccs3)c(N)n2n1,"[-0.341468, -0.014588, 0.309502, -0.601356, 0.463386, -0.586753, 0.360159, -0.402044, -0.236307, 0.024366, -0.162765, -0.11768, -0.190148, 0.046944, 0.392654, -0.604476, 0.018346, -0.420276, 0.149773, 0.149773, 0.149773, 0.136188, 0.136188, 0.136188, 0.141291, 0.128392, 0.162083, 0.386427, 0.386427]"
CC(C)=C(N1CCOCC1)n1nnc2ccccc12,"[-0.375717, 0.14738, -0.366783, 0.069357, -0.202409, -0.073024, 0.04621, -0.351911, 0.051984, -0.075851, 0.052519, -0.136862, -0.347876, 0.124808, -0.137287, -0.102542, -0.073139, -0.164939, 0.078329, 0.130051, 0.128204, 0.122283, 0.111287, 0.130524, 0.126489, 0.053167, 0.093767, 0.082774, 0.062183, 0.061512, 0.079896, 0.09223, 0.06415, 0.134578, 0.116689, 0.116478, 0.131494]"
Cc1nn(-c2ccccc2)c(=O)n2c1nc1ccccc21,"[-0.393542, 0.204567, -0.231823, -0.016757, 0.16173, -0.183384, -0.080128, -0.107169, -0.080128, -0.183384, 0.575773, -0.552131, -0.165727, 0.254214, -0.488982, 0.160034, -0.156404, -0.093897, -0.088281, -0.16869, 0.1207, 0.14392, 0.14392, 0.14392, 0.122903, 0.114388, 0.106216, 0.114388, 0.122903, 0.13455, 0.116381, 0.118317, 0.131602]"
[NH-]S(=O)(=O)N(Cc1ccco1)Cc1ccccc1O,"[-1.081793, 1.326423, -0.778696, -0.777063, -0.278873, -0.075849, 0.189785, -0.260155, -0.207442, 0.005641, -0.184883, -0.024098, -0.046621, -0.124435, -0.149309, -0.085556, -0.253278, 0.284648, -0.545351, 0.364021, 0.106909, 0.106909, 0.147083, 0.149388, 0.127389, 0.080118, 0.080118, 0.098666, 0.104082, 0.108557, 0.135528, 0.458137]"
CCCc1nnc(N2CCC3(CC2)N=C(N(C)C)NC3=O)o1,"[-0.326153, -0.057187, -0.230175, 0.409766, -0.394751, -0.497382, 0.480785, -0.183898, -0.000744, -0.202268, 0.164929, -0.202268, -0.000744, -0.674745, 0.477061, -0.113137, -0.222195, -0.222195, -0.459261, 0.55514, -0.60888, -0.25713, 0.10282, 0.10282, 0.10282, 0.071078, 0.071078, 0.1238, 0.1238, 0.086147, 0.086147, 0.112698, 0.112698, 0.112698, 0.112698, 0.086147, 0.086147, 0.113985, 0.113985, 0.113985, 0.113985, 0.113985, 0.113985, 0.387926]"
[O-]C(=O)CON1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]1C,"[-0.811391, 0.722622, -0.83645, -0.122289, -0.190375, -0.131568, 0.475887, -0.511155, 0.005353, -0.406934, 0.614628, -0.677342, -0.318441, 0.118679, -0.162559, -0.093089, -0.112666, -0.093377, -0.154418, 0.097569, -0.38137, 0.108888, 0.109757, 0.116898, 0.343051, 0.12922, 0.138861, 0.11802, 0.107484, 0.108172, 0.108757, 0.108976, 0.106176, 0.118358, 0.125946, 0.120124]"
O=C(OCC)CC[C@@]1(C)OOC2(C1)CCCCC2,"[-0.610831, 0.671411, -0.32069, 0.127056, -0.372403, -0.285755, -0.199089, 0.340102, -0.43772, -0.243348, -0.260214, 0.304241, -0.308742, -0.219711, -0.110786, -0.124905, -0.110786, -0.219711, 0.071539, 0.071539, 0.118711, 0.118711, 0.118711, 0.134365, 0.134365, 0.099809, 0.099809, 0.130914, 0.130914, 0.130914, 0.120729, 0.120729, 0.091856, 0.091856, 0.070531, 0.070531, 0.065287, 0.065287, 0.070531, 0.070531, 0.091856, 0.091856]"
[O-]C(=O)c1oc2c(c(C)c3c(oc(C([O-])=O)cc3=O)c2CC)c(=O)c1,"[-0.770908, 0.676354, -0.773055, 0.193361, -0.148367, 0.227859, -0.204084, 0.218192, -0.385149, -0.205315, 0.22274, -0.143353, 0.194114, 0.67451, -0.771171, -0.770554, -0.38084, 0.491501, -0.599481, -0.093502, -0.093035, -0.321204, 0.48839, -0.600018, -0.373347, 0.12712, 0.132491, 0.125749, 0.182953, 0.090392, 0.088814, 0.105617, 0.105247, 0.109634, 0.178344]"
Clc1cc2c(cc1)NC(=O)CN1OC21c1ccccc1,"[-0.136899, 0.146559, -0.16886, -0.076323, 0.209832, -0.16452, -0.132874, -0.428027, 0.606396, -0.672943, -0.187222, -0.131142, -0.272038, 0.260228, -0.008769, -0.123118, -0.089673, -0.094944, -0.089686, -0.118623, 0.130182, 0.153717, 0.142909, 0.386323, 0.154012, 0.131691, 0.118266, 0.112618, 0.110433, 0.112343, 0.120154]"
Cc1ccc(N2CCn3c2nn(CC#N)c(=O)c3=O)cc1,"[-0.373752, 0.146166, -0.146688, -0.185951, 0.169148, -0.188169, -0.031386, -0.026926, -0.141535, 0.391597, -0.407208, 0.076241, -0.10748, 0.351757, -0.491291, 0.350332, -0.586567, 0.434493, -0.559174, -0.185276, -0.141854, 0.117639, 0.117639, 0.117639, 0.115613, 0.124622, 0.101758, 0.101758, 0.120295, 0.120295, 0.188015, 0.188015, 0.124622, 0.115613]"
CC1c2ncc(Cn3cncn3)n2CC[NH+]1C1CCOC1,"[-0.384273, 0.08685, 0.244444, -0.522656, -0.081032, 0.064549, -0.115667, 0.152634, 0.104574, -0.52128, 0.161634, -0.355999, -0.042346, -0.040374, -0.065941, -0.071178, 0.086483, -0.225635, 0.072891, -0.344707, -0.006549, 0.137845, 0.137845, 0.137845, 0.138454, 0.139553, 0.143315, 0.143315, 0.170249, 0.144527, 0.107514, 0.107514, 0.137875, 0.137875, 0.331261, 0.112188, 0.122696, 0.122696, 0.064747, 0.064747, 0.100759, 0.100759]"
CC(CN(c1cccnc1Cl)S(C)(=O)=O)C(=O)[O-],"[-0.336505, -0.085652, -0.02144, -0.349434, 0.096672, -0.080461, -0.132012, 0.126971, -0.41625, 0.227251, -0.093502, 1.271097, -0.563409, -0.648861, -0.648861, 0.719374, -0.81605, -0.852973, 0.109814, 0.109814, 0.109814, 0.085883, 0.075456, 0.075456, 0.147658, 0.137652, 0.10802, 0.214826, 0.214826, 0.214826]"
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2C,"[-0.207343, -0.107935, 0.664227, -0.659701, -0.483903, 0.567179, -0.618125, -0.157702, 0.241552, -0.140726, 0.263124, -0.031102, -0.081839, -0.225316, 0.313553, -0.164928, -0.225773, -0.083249, -0.351771, -0.43328, 0.3664, -0.018934, -0.213698, 0.129065, 0.129065, 0.129065, 0.422126, 0.134751, 0.158661, 0.158661, 0.134751, 0.131049, 0.131049, 0.131049]"
CCOC(=O)C(C#N)C1CC(C)(C)[NH2+]C(C)(C)C1,"[-0.360119, 0.118182, -0.278446, 0.620884, -0.566601, -0.205713, 0.362017, -0.50092, 0.042611, -0.253577, 0.362175, -0.429326, -0.429326, -0.336869, 0.362175, -0.429326, -0.429326, -0.253577, 0.119578, 0.119578, 0.119578, 0.078703, 0.078703, 0.201128, 0.080323, 0.112219, 0.112219, 0.135893, 0.135893, 0.135893, 0.135893, 0.135893, 0.135893, 0.363947, 0.363947, 0.135893, 0.135893, 0.135893, 0.135893, 0.135893, 0.135893, 0.112219, 0.112219]"
C[NH+]1CCCC(C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1,"[-0.246253, 0.043395, -0.048175, -0.148, -0.155828, -0.132007, 0.55975, -0.578127, -0.273486, 0.100188, -0.149882, -0.101758, -0.078853, -0.178767, 0.156335, -0.388163, 0.57979, -0.667822, -0.166699, -0.012011, -0.140449, 0.135143, -0.40502, 0.318828, -0.059307, 0.143956, 0.143956, 0.143956, 0.339416, 0.11686, 0.11686, 0.102474, 0.102474, 0.087657, 0.087657, 0.150035, 0.13637, 0.117094, 0.113969, 0.140943, 0.374162, 0.134859, 0.142739, 0.106658, 0.117541, 0.117541]"
O=C1c2ccccc2NC2Sc3ccccc3N12,"[-0.605917, 0.527405, -0.181705, -0.070355, -0.141223, -0.048236, -0.208056, 0.251881, -0.466839, 0.240866, -0.088547, -0.016988, -0.133647, -0.108277, -0.099391, -0.176418, 0.160426, -0.214228, 0.110605, 0.113979, 0.114799, 0.139095, 0.358514, 0.065924, 0.12918, 0.112853, 0.111855, 0.122445]"
Nc1ccc(F)c2c(Br)cnc(N3CC[NH2+]CC3)c12,"[-0.652739, 0.292939, -0.21778, -0.183439, 0.20041, -0.164514, -0.040122, 0.029331, -0.120282, 0.026716, -0.40395, 0.315734, -0.23438, -0.058341, -0.02212, -0.203021, -0.030521, -0.045725, -0.136308, 0.367381, 0.303892, 0.138788, 0.152587, 0.110276, 0.08326, 0.109657, 0.113118, 0.088938, 0.383075, 0.383245, 0.123592, 0.118194, 0.091177, 0.080932]"
CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,"[-0.30503, -0.236521, 0.647256, -0.588147, -0.413971, 0.339725, -0.302178, -0.145203, -0.08361, 1.12896, -0.586993, -0.57434, -0.316946, 0.044743, -0.345565, 0.192819, -0.171829, -0.08388, -0.112652, -0.083886, -0.179414, 0.12062, 0.103791, 0.112904, 0.105922, 0.135688, 0.136543, 0.385801, 0.074658, 0.078013, 0.116113, 0.122824, 0.10763, 0.112801, 0.112328, 0.109573, 0.112925, 0.128528]"
Cc1ccc(N=c2sc3c(=O)[nH]c(=O)[nH]c3n2CCO)cc1,"[-0.373633, 0.143344, -0.149329, -0.188899, 0.228913, -0.465979, 0.289682, 0.022513, -0.327445, 0.596382, -0.671964, -0.491911, 0.734544, -0.691542, -0.42388, 0.351647, -0.107422, -0.050402, 0.095861, -0.577978, -0.188899, -0.149329, 0.116225, 0.116225, 0.116225, 0.111558, 0.121869, 0.416038, 0.331897, 0.113753, 0.113753, 0.074677, 0.074677, 0.4554, 0.121869, 0.111558]"
c1coc(-c2oc3ncn4ncnc4c3c2-c2ccco2)c1,"[-0.198607, 0.041063, -0.158049, 0.126729, 0.13039, -0.18437, 0.360064, -0.444917, 0.191084, 0.106715, -0.393137, 0.203394, -0.504224, 0.304968, -0.157528, -0.082066, 0.189624, -0.227201, -0.1985, 0.029472, -0.160439, -0.191405, 0.15598, 0.14317, 0.163698, 0.157543, 0.154843, 0.152845, 0.129399, 0.159461]"
Fc1ccccc1C1C2N=C3C=CC=CC3C2CC[NH+]1CC1N=CC=N1,"[-0.152928, 0.261679, -0.223656, -0.054661, -0.111917, -0.114103, -0.096198, 0.038207, 0.08238, -0.483065, 0.29765, -0.210322, -0.044985, -0.138008, -0.089825, -0.063784, -0.044805, -0.17474, -0.03337, -0.036968, -0.097279, 0.217835, -0.40897, 0.100893, 0.100893, -0.40897, 0.148437, 0.118921, 0.11651, 0.134709, 0.129667, 0.092812, 0.136127, 0.121217, 0.113986, 0.110679, 0.105264, 0.088964, 0.106107, 0.106107, 0.11551, 0.11551, 0.320076, 0.137643, 0.137643, 0.149012, 0.14206, 0.14206]"
O=C(CSc1nncn2c1cc1occc21)Nc1ccccc1F,"[-0.643939, 0.623001, -0.306339, -0.011129, 0.129702, -0.286436, -0.338081, 0.156254, 0.002634, 0.077871, -0.309865, 0.172773, -0.158034, 0.050164, -0.264346, 0.046742, -0.401309, 0.118115, -0.162817, -0.112132, -0.07627, -0.225881, 0.205238, -0.148104, 0.158325, 0.155234, 0.15988, 0.184184, 0.141643, 0.180815, 0.365704, 0.13516, 0.115685, 0.115857, 0.149703]"
COc1cc(OC)nc(Oc2cccc(F)c2C(=O)[O-])n1,"[-0.122414, -0.223821, 0.500143, -0.47487, 0.500143, -0.223821, -0.122414, -0.600826, 0.616591, -0.289763, 0.271611, -0.215306, -0.040828, -0.243404, 0.29694, -0.156168, -0.263901, 0.726812, -0.765454, -0.825283, -0.600826, 0.109529, 0.109529, 0.109529, 0.183984, 0.109529, 0.109529, 0.109529, 0.144954, 0.120235, 0.150508]"
Cc1cc(C(N)=[NH2+])c2c(Cl)ccc(Cl)c2n1,"[-0.415053, 0.369723, -0.209118, 0.005739, 0.548724, -0.625283, -0.630619, -0.043954, 0.106313, -0.107044, -0.13637, -0.116864, 0.078696, -0.125121, 0.171796, -0.43576, 0.139587, 0.139587, 0.139587, 0.169899, 0.417203, 0.417203, 0.419461, 0.419461, 0.150836, 0.151373]"
O(C1=NC2Nc3c(cccc3)N(CC)C2C1c1ccccc1)C,"[-0.206868, 0.442724, -0.611212, 0.256677, -0.498628, 0.144151, 0.080948, -0.196862, -0.129068, -0.129977, -0.203215, -0.209557, 0.033248, -0.358085, 0.025091, -0.172657, 0.080665, -0.146999, -0.089343, -0.108738, -0.089314, -0.15252, -0.12204, 0.046761, 0.324806, 0.115684, 0.107241, 0.107436, 0.130325, 0.067386, 0.066554, 0.110013, 0.105928, 0.109002, 0.063329, 0.12347, 0.111896, 0.10673, 0.107219, 0.109533, 0.112665, 0.105813, 0.119855, 0.109933]"
CC(C)([NH3+])c1nc2ccc(F)c(F)c2n1C(C)(C)CO,"[-0.433475, 0.333202, -0.444821, -0.506083, 0.24059, -0.468557, 0.150313, -0.148689, -0.206985, 0.168849, -0.137621, 0.098401, -0.117709, -0.004506, -0.144778, 0.294007, -0.418555, -0.420508, 0.044884, -0.584913, 0.146632, 0.146632, 0.146632, 0.146632, 0.146632, 0.146632, 0.404807, 0.404807, 0.404807, 0.137796, 0.153028, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.125688, 0.065979, 0.065979, 0.435833]"
C[NH+](C)CCOc1ccc2c(c1)C(O)c1ccccc1S2,"[-0.24989, 0.087166, -0.24989, -0.078437, 0.032549, -0.255715, 0.262626, -0.230304, -0.103654, -0.001889, 0.002042, -0.249034, 0.194929, -0.630787, -0.02737, -0.127736, -0.104048, -0.088442, -0.13915, 0.028641, -0.080203, 0.146134, 0.146134, 0.146134, 0.337391, 0.146134, 0.146134, 0.146134, 0.123609, 0.123609, 0.090081, 0.090081, 0.141647, 0.126416, 0.140427, 0.069775, 0.425927, 0.117358, 0.108605, 0.114527, 0.122341]"
Cc1c(Sc2nnc(NC3CC3)s2)c(=O)[nH]c2ccccc12,"[-0.385558, 0.188658, -0.17676, -0.016012, 0.0897, -0.258171, -0.440702, 0.333125, -0.355924, 0.12954, -0.25697, -0.25697, 0.003961, 0.553609, -0.712466, -0.3667, 0.231152, -0.205778, -0.056896, -0.123165, -0.104595, -0.065764, 0.138808, 0.138808, 0.138808, 0.367248, 0.074506, 0.126881, 0.126881, 0.126881, 0.126881, 0.382714, 0.14579, 0.119584, 0.117418, 0.121479]"
N#Cc1ccc(-c2nc3ccccc3c(=O)n2O)cc1,"[-0.507384, 0.322193, 0.045736, -0.100507, -0.101057, 0.023115, 0.309496, -0.500863, 0.239712, -0.1628, -0.053832, -0.094315, -0.080646, -0.131109, 0.461711, -0.607555, 0.047621, -0.394876, -0.101057, -0.100507, 0.144993, 0.136521, 0.129877, 0.118319, 0.121286, 0.11841, 0.436007, 0.136521, 0.144993]"
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]"
CC12C[NH+]3CC[NH+](CC(C3)C13NC(=O)NC3=O)C2,"[-0.393301, 0.109802, -0.115017, 0.008778, -0.062973, -0.062973, 0.008778, -0.085106, -0.0664, -0.085106, 0.060067, -0.493561, 0.737237, -0.687081, -0.504142, 0.542174, -0.544569, -0.115017, 0.135153, 0.135153, 0.135153, 0.141738, 0.141738, 0.358351, 0.134953, 0.134953, 0.134953, 0.134953, 0.358351, 0.140097, 0.140097, 0.153, 0.140097, 0.140097, 0.374763, 0.431334, 0.141738, 0.141738]"
Nc1ccccc1N(CCO)S(=O)(=O)C(F)F,"[-0.690726, 0.239483, -0.220543, -0.07799, -0.141659, -0.151677, 0.03678, -0.28353, -0.049365, 0.10745, -0.633711, 1.020176, -0.570442, -0.570442, 0.242081, -0.169458, -0.169458, 0.346926, 0.346926, 0.129871, 0.110842, 0.107338, 0.125849, 0.10059, 0.10059, 0.058571, 0.058571, 0.443682, 0.153274]"
CSc1nc2n(n1)C(CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2,"[-0.345171, -0.032513, 0.286636, -0.569423, 0.449661, 0.006258, -0.430746, 0.022932, -0.315001, 0.598301, -0.629794, -0.421381, 0.2353, -0.219036, -0.187804, 0.138946, 0.175572, -0.309947, -0.278736, 0.237809, -0.281154, 0.568239, -0.556701, -0.433264, 0.150811, 0.150811, 0.150811, 0.121648, 0.155224, 0.155224, 0.376362, 0.124692, 0.147594, 0.174919, 0.082129, 0.082129, 0.41866]"
Nc1ccc2c(c1)ncn2-c1ccccc1I,"[-0.724327, 0.296166, -0.219951, -0.157705, 0.052781, 0.177966, -0.311341, -0.577777, 0.158145, -0.086877, 0.141044, -0.085053, -0.095151, -0.076064, -0.095151, -0.085053, -0.067347, 0.348434, 0.348434, 0.127823, 0.124352, 0.14184, 0.149098, 0.144672, 0.124655, 0.12173, 0.124655]"
Cc1cccc(NC(=O)N2CCOCC2C)c1Br,"[-0.372701, 0.130518, -0.166495, -0.083334, -0.181592, 0.206919, -0.468449, 0.650793, -0.694504, -0.249521, -0.065298, 0.056142, -0.346924, 0.01351, 0.142435, -0.38937, -0.04559, -0.099836, 0.122579, 0.122579, 0.122579, 0.119105, 0.114725, 0.130829, 0.322602, 0.09991, 0.09991, 0.070532, 0.070532, 0.074186, 0.074186, 0.066892, 0.117383, 0.117383, 0.117383]"
CCOC(=O)NC(Nc1ncccc1C)(C(F)(F)F)C(F)(F)F,"[-0.364696, 0.127815, -0.313588, 0.749301, -0.651776, -0.512112, 0.089668, -0.438773, 0.318071, -0.396303, 0.08826, -0.194962, -0.101808, 0.024411, -0.363301, 0.700773, -0.229225, -0.229225, -0.229225, 0.700773, -0.229225, -0.229225, -0.229225, 0.11889, 0.11889, 0.11889, 0.072849, 0.072849, 0.381303, 0.328702, 0.085548, 0.117652, 0.12022, 0.125936, 0.125936, 0.125936]"
O=C1N2[C@@H]([C@@H]3[C@H]4[N@@H+](C[C@@H](O)C3)CCC[C@H]4C2)CCC1,"[-0.712234, 0.561108, -0.205598, 0.091683, -0.060105, 0.054966, -0.022907, -0.111157, 0.247497, -0.640902, -0.245003, -0.046338, -0.147623, -0.163414, -0.03757, -0.047966, -0.181488, -0.10706, -0.265685, 0.057522, 0.091061, 0.112779, 0.34607, 0.120305, 0.125194, 0.048815, 0.445336, 0.099269, 0.111116, 0.115265, 0.116842, 0.096196, 0.101455, 0.092104, 0.086368, 0.096081, 0.079481, 0.087233, 0.101858, 0.090935, 0.08818, 0.08297, 0.119612, 0.127745]"
OCc1oc2ccc(Cl)cc2c1C(F)(F)F,"[-0.578753, 0.044821, 0.243475, -0.192931, 0.194543, -0.166022, -0.155573, 0.146083, -0.147422, -0.199588, 0.035475, -0.32794, 0.811618, -0.260884, -0.260884, -0.260884, 0.436774, 0.101301, 0.101301, 0.154768, 0.137686, 0.143037]"
Cc1ccc(N)c(S(=O)(=O)N2CCOC(C)C2)c1C,"[-0.364345, 0.056209, -0.100678, -0.235779, 0.336804, -0.656916, -0.332735, 1.161728, -0.650071, -0.639507, -0.317729, -0.051837, 0.043831, -0.366047, 0.234522, -0.40037, -0.096774, 0.130611, -0.376009, 0.115669, 0.115669, 0.115669, 0.117099, 0.140431, 0.356455, 0.356455, 0.088991, 0.088991, 0.079113, 0.079113, 0.043381, 0.124696, 0.124696, 0.124696, 0.091085, 0.091085, 0.123933, 0.123933, 0.123933]"
CC(C)(Cc1ccc(Br)cc1)C(=O)c1cncnc1,"[-0.389369, 0.130346, -0.389369, -0.223113, 0.112163, -0.12692, -0.144633, 0.109325, -0.158026, -0.144633, -0.12692, 0.436307, -0.5091, -0.101411, 0.137694, -0.412237, 0.280207, -0.412237, 0.137694, 0.123402, 0.123402, 0.123402, 0.123402, 0.123402, 0.123402, 0.094647, 0.094647, 0.121024, 0.128975, 0.128975, 0.121024, 0.128625, 0.107272, 0.128625]"
CNS(=O)(=O)c1ccccc1CC([NH3+])COC,"[-0.151512, -0.486491, 1.195699, -0.651357, -0.651357, -0.177791, -0.07704, -0.093985, -0.052344, -0.143303, 0.129378, -0.257262, 0.172897, -0.467123, -0.01931, -0.284205, -0.132924, 0.104935, 0.104935, 0.104935, 0.362676, 0.127348, 0.12451, 0.121898, 0.139143, 0.119808, 0.119808, 0.088729, 0.396498, 0.396498, 0.396498, 0.077663, 0.077663, 0.094827, 0.094827, 0.094827]"
CC(=O)N1CC[C@H](C[N@H+](C)CC(C)=Cc2ccccc2)C1,"[-0.481589, 0.596978, -0.735162, -0.145995, -0.016168, -0.181156, 0.003686, -0.082267, 0.039802, -0.249786, -0.099049, 0.11794, -0.372424, -0.214698, 0.119878, -0.152206, -0.093329, -0.113207, -0.093098, -0.15474, -0.046285, 0.154922, 0.154922, 0.154922, 0.077147, 0.077147, 0.094326, 0.094326, 0.090797, 0.123452, 0.123452, 0.309571, 0.147066, 0.147066, 0.147066, 0.128138, 0.128138, 0.121702, 0.121702, 0.121702, 0.12967, 0.110671, 0.104933, 0.106265, 0.104933, 0.110671, 0.084083, 0.084083]"
Cc1cc(=O)c(C2CC(C)c3c(cc(C)oc3=O)O2)c(O)o1,"[-0.431673, 0.39175, -0.402584, 0.48634, -0.668663, -0.343872, 0.232923, -0.248283, 0.103778, -0.366066, -0.289668, 0.343393, -0.400214, 0.402098, -0.429291, -0.291255, 0.585813, -0.663343, -0.245511, 0.515114, -0.482572, -0.233669, 0.151231, 0.151231, 0.151231, 0.172972, 0.068924, 0.110317, 0.110317, 0.062447, 0.11041, 0.11041, 0.11041, 0.178607, 0.151231, 0.151231, 0.151231, 0.493254]"
[NH3+]C(C(=O)[O-])c1c(Br)cc(F)c(F)c1[O-],"[-0.439895, 0.06377, 0.665017, -0.805414, -0.792928, -0.176286, 0.093972, -0.117712, -0.348833, 0.206418, -0.136645, 0.002694, -0.136531, 0.263434, -0.706871, 0.372871, 0.372871, 0.372871, 0.09124, 0.155957]"
C=CC[N@H+]1CCC12CCN(C(=O)c1ccco1)CC2,"[-0.320702, -0.069066, -0.048223, -0.037323, -0.018676, -0.241159, 0.244342, -0.245276, -0.022752, -0.146756, 0.460252, -0.65502, 0.056534, -0.180567, -0.195047, 0.043631, -0.141671, -0.022752, -0.245276, 0.142783, 0.142783, 0.124146, 0.121853, 0.121853, 0.332021, 0.118357, 0.118357, 0.116055, 0.116055, 0.119594, 0.119594, 0.095322, 0.095322, 0.168509, 0.15695, 0.146126, 0.095322, 0.095322, 0.119594, 0.119594]"
CCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1CC,"[-0.373769, 0.111262, -0.242272, 0.237702, -0.238711, -0.065041, -0.137713, -0.092374, -0.122931, 0.385269, -0.439031, -0.436166, 0.257962, -0.226952, -0.054653, -0.167148, -0.07581, -0.186515, 0.516552, -0.691118, -0.231569, 0.048051, -0.353858, 0.118565, 0.118565, 0.118565, 0.069447, 0.069447, 0.127728, 0.11034, 0.106294, 0.105366, 0.12451, 0.12451, 0.12451, 0.343401, 0.129609, 0.108134, 0.107539, 0.104877, 0.069939, 0.069939, 0.109183, 0.109183, 0.109183]"
COc1ccc2c(c1)cc(I)n2CC#N,"[-0.126912, -0.257508, 0.242752, -0.217241, -0.164721, 0.087938, 0.064985, -0.289045, -0.291157, 0.065421, -0.035379, -0.055204, -0.09422, 0.350623, -0.511283, 0.103877, 0.103877, 0.103877, 0.128712, 0.135271, 0.135594, 0.160633, 0.179555, 0.179555]"
CN1C(=CC=[N+]2CCc3ccccc32)C(C)(C)c2ccccc21,"[-0.239474, 0.028096, 0.196659, -0.31534, 0.102039, 0.010536, -0.029337, -0.176896, 0.046973, -0.142144, -0.102894, -0.089443, -0.180145, 0.099812, 0.14872, -0.380582, -0.380582, -0.026314, -0.115873, -0.111278, -0.084015, -0.18368, 0.103526, 0.140646, 0.140646, 0.140646, 0.1372, 0.10042, 0.105967, 0.105967, 0.109798, 0.109798, 0.125502, 0.108883, 0.11726, 0.135665, 0.126938, 0.126938, 0.126938, 0.126938, 0.126938, 0.126938, 0.120302, 0.112261, 0.115743, 0.133304]"
O(c1c(O)c2c(cc1OC)CC[N+](C)(C)[C@H]2C)C,"[-0.244004, -0.019604, 0.207015, -0.474804, -0.15581, 0.092557, -0.322079, 0.188966, -0.205577, -0.130037, -0.185369, -0.072171, 0.197343, -0.271474, -0.290096, 0.127428, -0.39577, -0.13028, 0.438262, 0.132303, 0.105881, 0.105588, 0.114679, 0.125557, 0.101429, 0.125519, 0.127353, 0.14517, 0.153668, 0.155373, 0.15543, 0.153612, 0.153827, 0.099304, 0.136733, 0.1254, 0.125606, 0.110063, 0.099822, 0.093182]"
CC([NH3+])C([NH+](C)CC1CC[NH+](C)CC1)C(C)(C)C,"[-0.421816, 0.192252, -0.460718, -0.038293, 0.013404, -0.262837, -0.092292, 0.006671, -0.191869, -0.037886, 0.035949, -0.253032, -0.037886, -0.191869, 0.235039, -0.405123, -0.405123, -0.405123, 0.142231, 0.142231, 0.142231, 0.100479, 0.393062, 0.393062, 0.393062, 0.134431, 0.289178, 0.161688, 0.161688, 0.161688, 0.115225, 0.115225, 0.088413, 0.105434, 0.105434, 0.117617, 0.117617, 0.342748, 0.142297, 0.142297, 0.142297, 0.117617, 0.117617, 0.105434, 0.105434, 0.124979, 0.124979, 0.124979, 0.124979, 0.124979, 0.124979, 0.124979, 0.124979, 0.124979]"
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]"
CNC(=O)c1ncccc1SCc1ccccc1,"[-0.156992, -0.333234, 0.501173, -0.640444, 0.084658, -0.35466, 0.098769, -0.113573, -0.069012, 0.027522, -0.147503, -0.171934, 0.102512, -0.152857, -0.095086, -0.107276, -0.095086, -0.152857, 0.104308, 0.104308, 0.104308, 0.313056, 0.10353, 0.137491, 0.127286, 0.117147, 0.117147, 0.113034, 0.106914, 0.107401, 0.106914, 0.113034]"
CCCn1ncc(NC(=O)Cn2ccc(-c3nccnc3C)n2)n1,"[-0.320513, -0.093083, -0.075017, 0.305901, -0.344423, -0.132073, 0.311888, -0.414817, 0.58835, -0.591143, -0.219547, 0.206754, -0.07627, -0.269101, 0.131433, 0.123446, -0.362975, 0.051088, 0.062632, -0.38886, 0.269559, -0.402419, -0.424774, -0.440826, 0.104857, 0.104857, 0.104857, 0.07953, 0.07953, 0.108884, 0.108884, 0.153369, 0.380984, 0.161463, 0.161463, 0.162833, 0.161249, 0.115184, 0.111269, 0.135192, 0.135192, 0.135192]"
C[NH2+]C(C)(C)c1nc(C(C)(C)c2ccccc2)no1,"[-0.200995, -0.191549, 0.266404, -0.432783, -0.432783, 0.336842, -0.479948, 0.310968, 0.12912, -0.378122, -0.378122, 0.052195, -0.146418, -0.092661, -0.109916, -0.092661, -0.146418, -0.304958, -0.071599, 0.143888, 0.143888, 0.143888, 0.36427, 0.36427, 0.152904, 0.152904, 0.152904, 0.152904, 0.152904, 0.152904, 0.123239, 0.123239, 0.123239, 0.123239, 0.123239, 0.123239, 0.110884, 0.108367, 0.10784, 0.108367, 0.110884]"
C[NH+](C)C(C)(O)CC(=O)c1cc2ccccc2s1,"[-0.239292, -0.00719, -0.239292, 0.503412, -0.471499, -0.634601, -0.423058, 0.514644, -0.501784, -0.121614, -0.128385, 0.05368, -0.121706, -0.104978, -0.076586, -0.140508, 0.02264, 0.027268, 0.144668, 0.144668, 0.144668, 0.344791, 0.144668, 0.144668, 0.144668, 0.149143, 0.149143, 0.149143, 0.42568, 0.179167, 0.179167, 0.152653, 0.12755, 0.113799, 0.11831, 0.132293]"
Cn1nc(-c2ccc(Cl)cc2Cl)c(C#N)c1N,"[-0.243464, 0.126143, -0.441792, 0.160472, -0.024, -0.077605, -0.164736, 0.177395, -0.128349, -0.22353, 0.134073, -0.095964, -0.272153, 0.381247, -0.598079, 0.340531, -0.656381, 0.13395, 0.13395, 0.13395, 0.130275, 0.142825, 0.164325, 0.383458, 0.383458]"
COc1cc2c(cc1OC)C1CNC(=O)C1C(c1ccccc1)C2,"[-0.13106, -0.226539, 0.143857, -0.277242, 0.068083, 0.016094, -0.260557, 0.140463, -0.226539, -0.13106, -0.039799, -0.004492, -0.411995, 0.57858, -0.699317, -0.164059, -0.005683, 0.08169, -0.157986, -0.097309, -0.120175, -0.097309, -0.157986, -0.183524, 0.101498, 0.101498, 0.101498, 0.128801, 0.131189, 0.101498, 0.101498, 0.101498, 0.079366, 0.078704, 0.078704, 0.363011, 0.108392, 0.068741, 0.107994, 0.105334, 0.105934, 0.105334, 0.107994, 0.092687, 0.092687]"
Cc1ccc2nc(NC3=NC(=O)CN3)nc(C)c2c1,"[-0.373676, 0.15963, -0.112309, -0.170619, 0.250333, -0.552412, 0.563769, -0.428966, 0.606318, -0.733449, 0.617782, -0.667521, -0.132982, -0.405631, -0.515191, 0.367118, -0.414876, -0.084327, -0.174353, 0.122271, 0.122271, 0.122271, 0.123492, 0.123835, 0.388708, 0.136567, 0.136567, 0.374711, 0.143727, 0.143727, 0.143727, 0.119488]"
O=S(=O)(NC1CCC1)c1ccccc1C#CCO,"[-0.658564, 1.22002, -0.658564, -0.57417, 0.194663, -0.196458, -0.119268, -0.196458, -0.15928, -0.078377, -0.079796, -0.058749, -0.115608, 0.14885, -0.165515, -0.088224, 0.161866, -0.645956, 0.375893, 0.052327, 0.088005, 0.088005, 0.07237, 0.07237, 0.088005, 0.088005, 0.12554, 0.127276, 0.122347, 0.13548, 0.087102, 0.087102, 0.459759]"
O=C(Nn1cnc2ccccc12)c1scnc1C1CC1,"[-0.597759, 0.571231, -0.337717, 0.095311, 0.130125, -0.535675, 0.155039, -0.157668, -0.113445, -0.094315, -0.171236, 0.054014, -0.240656, 0.114161, 0.031532, -0.389624, 0.22749, -0.063552, -0.214639, -0.214639, 0.364748, 0.170185, 0.127313, 0.109983, 0.113159, 0.126625, 0.177366, 0.098242, 0.116101, 0.116101, 0.116101, 0.116101]"
COc1ccccc1C1=NC(CCC(=O)[O-])C(=O)O1,"[-0.133236, -0.213318, 0.264917, -0.242864, -0.035228, -0.138451, -0.070079, -0.147886, 0.448015, -0.545649, 0.037565, -0.116706, -0.288706, 0.752807, -0.868327, -0.821231, 0.608296, -0.526826, -0.325222, 0.107822, 0.116652, 0.106355, 0.139193, 0.11919, 0.118009, 0.109677, 0.136562, 0.088048, 0.093468, 0.114618, 0.112538]"
O=C1NCCCc2[nH]c(C3(COc4ccccc4)CC3)nc21,"[-0.751694, 0.545278, -0.410182, 0.028257, -0.147572, -0.190614, 0.18527, -0.314364, 0.320385, 0.034123, 0.020847, -0.235056, 0.260056, -0.240073, -0.071275, -0.151385, -0.071275, -0.240073, -0.237422, -0.237422, -0.546421, -0.057999, 0.36118, 0.078672, 0.078672, 0.087631, 0.087631, 0.108394, 0.108394, 0.375565, 0.079159, 0.079159, 0.130706, 0.105711, 0.105112, 0.105711, 0.130706, 0.121552, 0.121552, 0.121552, 0.121552]"
Fc1c2c(ccc1)NC(=O)[C]1[C](C)N(CC)C(=O)N[C@H]21,"[-0.148394, 0.274944, -0.188359, 0.235506, -0.233459, -0.037673, -0.273899, -0.424488, 0.56445, -0.690639, -0.306213, 0.31313, -0.408728, -0.182279, 0.031183, -0.356002, 0.659731, -0.69466, -0.475248, 0.189958, 0.13838, 0.113755, 0.14648, 0.375847, 0.145976, 0.145976, 0.145976, 0.089417, 0.089417, 0.115573, 0.115573, 0.115573, 0.360271, 0.052925]"
Cc1ccsc1-c1nsc(NC(=O)N2CCCC2CO)n1,"[-0.357564, 0.156994, -0.183263, -0.166062, 0.05569, -0.14953, 0.405851, -0.504993, 0.119885, 0.370087, -0.421052, 0.629631, -0.633314, -0.20306, -0.015117, -0.129264, -0.164464, 0.10521, 0.065767, -0.629863, -0.535938, 0.120949, 0.120949, 0.120949, 0.137854, 0.167287, 0.375662, 0.084622, 0.084622, 0.086536, 0.086536, 0.088355, 0.088355, 0.057439, 0.057561, 0.057561, 0.449136]"
CSc1ncnc2c1sc1nc(C)c(C)cc21,"[-0.347828, -0.015777, 0.211058, -0.411106, 0.264231, -0.452679, 0.237321, -0.125926, 0.021065, 0.174958, -0.452629, 0.299879, -0.407319, 0.065642, -0.366759, -0.102377, -0.061998, 0.151792, 0.151792, 0.151792, 0.099324, 0.13633, 0.13633, 0.13633, 0.126285, 0.126285, 0.126285, 0.127703]"
S(=O)(=O)(N1[C@@H](C(=O)NO)C[C@@H](NOC)C1)c1ccc(OC)cc1,"[1.147294, -0.635058, -0.635058, -0.320667, 0.01933, 0.531, -0.61647, -0.259729, -0.446311, -0.215409, 0.129824, -0.327396, -0.209357, -0.155177, -0.06042, -0.164717, -0.045595, -0.217316, 0.298323, -0.219403, -0.13669, -0.217316, -0.045595, 0.09671, 0.346991, 0.428804, 0.107237, 0.107237, 0.049653, 0.290108, 0.097334, 0.097334, 0.097334, 0.090159, 0.090159, 0.133419, 0.14922, 0.112528, 0.112528, 0.112528, 0.14922, 0.133419]"
COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O,"[-0.12645, -0.199275, 0.266281, -0.289813, 0.093518, -0.273208, 0.319155, -0.479738, -0.120179, -0.073196, 0.640554, -0.655322, -0.345304, 0.185553, -0.397652, 0.144523, -0.585743, 0.115802, 0.115802, 0.115802, 0.133999, 0.441561, 0.065468, 0.130262, 0.130262, 0.130262, 0.080599, 0.436478]"
CCCCc1ccc(C(N)=O)c(Br)n1,"[-0.330321, -0.072072, -0.112612, -0.21042, 0.304559, -0.192496, -0.023866, -0.135212, 0.63676, -0.683361, -0.709977, 0.247877, -0.127658, -0.442693, 0.096931, 0.099177, 0.09878, 0.065604, 0.066632, 0.072267, 0.073418, 0.097223, 0.098573, 0.144431, 0.139041, 0.397899, 0.401513]"
NC1=NC(c2ccc(O)cc2)n2c(nc(=O)c3ccccc23)N1,"[-0.707211, 0.61982, -0.701201, 0.253015, -0.034746, -0.102176, -0.236579, 0.340118, -0.571383, -0.236579, -0.102176, -0.196197, 0.555273, -0.667178, 0.585665, -0.692259, -0.145317, -0.068703, -0.113231, -0.044122, -0.189296, 0.200167, -0.463781, 0.387113, 0.387113, 0.081169, 0.11577, 0.138398, 0.467314, 0.138398, 0.11577, 0.117822, 0.119619, 0.122902, 0.126625, 0.400067]"
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]"
Nc1cc(-c2csc(C#CC(=O)[O-])n2)ccc1O,"[-0.709928, 0.17799, -0.247417, 0.015256, 0.200397, -0.261901, 0.105623, 0.211228, -0.083027, -0.182084, 0.776614, -0.79631, -0.798043, -0.420517, -0.145296, -0.241533, 0.223839, -0.538586, 0.344454, 0.344454, 0.131565, 0.191473, 0.098341, 0.143559, 0.459849]"
[NH3+]CC1CCC(c2ccncc2)n2nc(CC[NH+]3CCOCC3)nc21,"[-0.429813, 0.03309, -0.081759, -0.163944, -0.174773, 0.056398, 0.094596, -0.189183, 0.116742, -0.434268, 0.116742, -0.189183, 0.087321, -0.428059, 0.371509, -0.232348, -0.027144, 0.000431, -0.083072, 0.043147, -0.325865, 0.043147, -0.083072, -0.581459, 0.283326, 0.396798, 0.396798, 0.396798, 0.097555, 0.097555, 0.126268, 0.103717, 0.103717, 0.105207, 0.105207, 0.097506, 0.139608, 0.094615, 0.094615, 0.139608, 0.132205, 0.132205, 0.114921, 0.114921, 0.339012, 0.129817, 0.129817, 0.082347, 0.082347, 0.082347, 0.082347, 0.129817, 0.129817]"
O1[C@@]2(C)[C@@H]1CC[C@H](CO)[C@@H]1[C@H](C(C)(C)C1)C[C@@H]2O,"[-0.432659, 0.213578, -0.410382, 0.088592, -0.15953, -0.149257, -0.053563, 0.100247, -0.649956, -0.020977, -0.055422, 0.214383, -0.384529, -0.384529, -0.237406, -0.202666, 0.196461, -0.634174, 0.128776, 0.128776, 0.128776, 0.086465, 0.084887, 0.084887, 0.079728, 0.079728, 0.063963, 0.054695, 0.054695, 0.418279, 0.060056, 0.058948, 0.106842, 0.106842, 0.106842, 0.106842, 0.106842, 0.106842, 0.084029, 0.084029, 0.08561, 0.08561, 0.03821, 0.430591]"
Cc1oncc1C(=O)N1CCC2C(CC(CN3CCCC3)[NH+]2C)C1,"[-0.417859, 0.310049, -0.077956, -0.300511, 0.035239, -0.240601, 0.541105, -0.655305, -0.148823, -0.032343, -0.219134, 0.099204, -0.049366, -0.204989, 0.106102, -0.097542, -0.242349, -0.025696, -0.131354, -0.131354, -0.025696, -0.025068, -0.244212, -0.054489, 0.15717, 0.15717, 0.15717, 0.182218, 0.094047, 0.094047, 0.112339, 0.112339, 0.103256, 0.093319, 0.101343, 0.101343, 0.085915, 0.082735, 0.082735, 0.056289, 0.056289, 0.074464, 0.074464, 0.074464, 0.074464, 0.056289, 0.056289, 0.348415, 0.148666, 0.148666, 0.148666, 0.099186, 0.099186]"
CC(C#N)Cc1ccc2cccc(N3CCOCC3)c2n1,"[-0.356086, 0.048938, 0.354796, -0.554778, -0.232042, 0.261475, -0.202409, -0.077174, 0.03713, -0.185139, -0.076979, -0.210512, 0.107082, -0.174804, -0.060266, 0.042753, -0.350951, 0.054275, -0.077446, 0.116896, -0.379683, 0.124249, 0.124249, 0.124249, 0.110243, 0.116034, 0.116034, 0.130828, 0.125009, 0.11241, 0.110933, 0.121631, 0.08327, 0.08327, 0.066493, 0.066493, 0.066493, 0.066493, 0.08327, 0.08327]"
Cc1nnc(SCc2c(C#N)c(C)nn2-c2ccccc2)s1,"[-0.400748, 0.266222, -0.30168, -0.291339, 0.102168, 0.006929, -0.232948, 0.161004, -0.196813, 0.363061, -0.532085, 0.272333, -0.392726, -0.406124, 0.11547, 0.133056, -0.15833, -0.07235, -0.093632, -0.075412, -0.164599, 0.064591, 0.156704, 0.15606, 0.155357, 0.144199, 0.177213, 0.143674, 0.144587, 0.144923, 0.122759, 0.116872, 0.115582, 0.119736, 0.136287]"
O=S(=O)([O-])c1ccccc1I,"[-0.76408, 1.30343, -0.777786, -0.777814, -0.138011, -0.076107, -0.088925, -0.056161, -0.12134, 0.064324, -0.080344, 0.127963, 0.12488, 0.125302, 0.134668]"
COc1cccc(NC(=O)N2CCOC(C)(C)C2C)c1,"[-0.126722, -0.254757, 0.280636, -0.274523, -0.054191, -0.249288, 0.282359, -0.446919, 0.632128, -0.667768, -0.238891, -0.08408, 0.05219, -0.379061, 0.334642, -0.428752, -0.428752, 0.077506, -0.381731, -0.340449, 0.10529, 0.10529, 0.10529, 0.126064, 0.113009, 0.118199, 0.33537, 0.109536, 0.109536, 0.06831, 0.06831, 0.125722, 0.125722, 0.125722, 0.125722, 0.125722, 0.125722, 0.068797, 0.118261, 0.118261, 0.118261, 0.154307]"
[NH3+]CC(Nc1cccc(Cl)c1Cl)c1cccnc1,"[-0.426003, -0.024837, 0.080069, -0.464192, 0.184002, -0.187983, -0.064617, -0.175893, 0.103161, -0.119442, -0.008495, -0.081239, -0.001749, -0.077513, -0.134527, 0.103503, -0.424936, 0.059423, 0.390743, 0.390743, 0.390743, 0.1101, 0.1101, 0.090112, 0.310824, 0.139429, 0.119464, 0.14057, 0.131342, 0.128461, 0.092347, 0.116291]"
FC(F)(F)c1c(C(=O)c2ccccc2)nn(-c2ccccc2)c(=O)c1,"[-0.235763, 0.771841, -0.246055, -0.24634, -0.090437, 0.063205, 0.390758, -0.494025, -0.038515, -0.094398, -0.095491, -0.066704, -0.09062, -0.099488, -0.164078, 0.055342, 0.13191, -0.161849, -0.07777, -0.088903, -0.075446, -0.159588, 0.503894, -0.6053, -0.178174, 0.116445, 0.117104, 0.112227, 0.114014, 0.116768, 0.141393, 0.1184, 0.112059, 0.115206, 0.135373, 0.193004]"
O=C1c2c(O)cc(OC)c(O)c2-c2nccc(C)c21,"[-0.537866, 0.452849, -0.266235, 0.368395, -0.504844, -0.354762, 0.191464, -0.182839, -0.130833, 0.203449, -0.513974, -0.108246, 0.253882, -0.447538, 0.122069, -0.222084, 0.232382, -0.38293, -0.193323, 0.431375, 0.169453, 0.115096, 0.115096, 0.115096, 0.44897, 0.096549, 0.135434, 0.131306, 0.131306, 0.131306]"
O=C(CCOCC1CCCO1)Oc1cccc(Cl)c1Cl,"[-0.574201, 0.672488, -0.3359, 0.085797, -0.314688, -0.018468, 0.184107, -0.185321, -0.148042, 0.079721, -0.390735, -0.295377, 0.214613, -0.190441, -0.05402, -0.158477, 0.110202, -0.105026, -0.021779, -0.059316, 0.156894, 0.156894, 0.063398, 0.063398, 0.068222, 0.068222, 0.044738, 0.089219, 0.089219, 0.083389, 0.083389, 0.054782, 0.054782, 0.155843, 0.127755, 0.144719]"
[O]N([CH]c1cc(OC)c(OCc2ccccc2)cc1)C,"[-0.726374, 0.41484, -0.072791, 0.05673, -0.267071, 0.164091, -0.216853, -0.131355, 0.16122, -0.236689, 0.025515, 0.067413, -0.151378, -0.097279, -0.109865, -0.097279, -0.151378, -0.217455, -0.141236, -0.293233, 0.149181, 0.141614, 0.107945, 0.107945, 0.107945, 0.085438, 0.085438, 0.111095, 0.108147, 0.106627, 0.108147, 0.111095, 0.134923, 0.120888, 0.144666, 0.144666, 0.144666]"
COC(=O)C1OC(c2ccccc2)OC1c1ccccc1,"[-0.129167, -0.239543, 0.597919, -0.586863, 0.013382, -0.345295, 0.337035, -0.014352, -0.123249, -0.091858, -0.098018, -0.091858, -0.123249, -0.359737, 0.130668, 0.026932, -0.139086, -0.092126, -0.104755, -0.092126, -0.139086, 0.116733, 0.116733, 0.116733, 0.112128, 0.057486, 0.110174, 0.109362, 0.107867, 0.109362, 0.110174, 0.075372, 0.09978, 0.107442, 0.107867, 0.107442, 0.09978]"
S=C(SCC([O-])=O)N1CC2c3n(c(=O)ccc3)CC(C1)C2,"[-0.617318, 0.232897, -0.054821, -0.295782, 0.740518, -0.833259, -0.789094, -0.015835, -0.048045, -0.052242, 0.198957, -0.109371, 0.515302, -0.724414, -0.2956, 0.016608, -0.25667, -0.044799, -0.002361, -0.086459, -0.19675, 0.14206, 0.153338, 0.110959, 0.099159, 0.114119, 0.146574, 0.122077, 0.139053, 0.102912, 0.086985, 0.103452, 0.107614, 0.08658, 0.103283, 0.100372]"
COc1ccccc1CC[NH+]1CCCC([NH3+])C1C,"[-0.133103, -0.204857, 0.204409, -0.240103, -0.076973, -0.140258, -0.138634, -0.006028, -0.184971, -0.046288, -0.037833, -0.051237, -0.1449, -0.19704, 0.137947, -0.454027, 0.10051, -0.417146, 0.112007, 0.101325, 0.101262, 0.123968, 0.107364, 0.104649, 0.114421, 0.111961, 0.092859, 0.113029, 0.111187, 0.327925, 0.130928, 0.113202, 0.106758, 0.100131, 0.101874, 0.10272, 0.111078, 0.38203, 0.397094, 0.404159, 0.127366, 0.140918, 0.1395, 0.150817]"
O=C1C(N)=C(c2ccc(O)cc2)O[C@@H]2C1=CC=C(C)C2,"[-0.624548, 0.371434, -0.006262, -0.689353, 0.170467, -0.025084, -0.081479, -0.244847, 0.352702, -0.558774, -0.244847, -0.081479, -0.275559, 0.200195, -0.140294, -0.034139, -0.218814, 0.211883, -0.390103, -0.234268, 0.329249, 0.329249, 0.113997, 0.144265, 0.465388, 0.144265, 0.113997, 0.060763, 0.114035, 0.120083, 0.125938, 0.125938, 0.125938, 0.115033, 0.115033]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1C1CCCC1,"[-0.415074, 0.349466, -0.463822, 0.294887, -0.240676, 0.373073, -0.552857, 0.303035, -0.398607, -0.414339, 0.096592, 0.180566, 0.019119, -0.120972, 0.030596, -0.153871, -0.119133, -0.118834, -0.15175, 0.146011, 0.146011, 0.146011, 0.149858, 0.149858, 0.149858, 0.069609, 0.072985, 0.072985, 0.063362, 0.063362, 0.063362, 0.063362, 0.072985, 0.072985]"
CCn1cc(S(O)=Nc2ccc([S@](C)=O)c(F)c2)cn1,"[-0.350841, -0.0033, 0.200107, -0.059125, -0.197009, 0.727629, -0.609286, -0.676924, 0.327406, -0.233887, -0.042045, -0.231412, 0.642931, -0.467395, -0.758964, 0.303315, -0.162614, -0.328078, 0.004913, -0.384935, 0.120275, 0.120275, 0.120275, 0.095611, 0.095611, 0.180585, 0.489945, 0.127112, 0.119042, 0.172693, 0.172693, 0.172693, 0.156727, 0.155974]"
CC(C1COc2ccccc2O1)n1cnc2cccnc2c1=O,"[-0.400314, 0.121028, 0.09943, -0.016741, -0.260272, 0.141306, -0.198446, -0.113593, -0.111313, -0.202519, 0.14476, -0.264285, -0.152135, 0.234983, -0.473868, 0.207326, -0.099895, -0.103232, 0.118967, -0.383358, 0.026751, 0.489141, -0.609113, 0.136488, 0.136488, 0.136488, 0.094741, 0.075041, 0.105053, 0.105053, 0.134643, 0.107964, 0.107964, 0.139383, 0.136124, 0.142753, 0.143119, 0.104087]"
CC1CCCc2sc(C([NH3+])C3CCCC3)nc21,"[-0.351313, 0.037626, -0.157845, -0.115842, -0.146029, -0.030645, 0.020801, 0.111778, 0.119735, -0.473571, -0.016606, -0.154446, -0.113049, -0.110552, -0.165857, -0.420402, 0.131634, 0.104871, 0.104871, 0.104871, 0.064574, 0.079505, 0.079505, 0.077644, 0.077644, 0.0948, 0.0948, 0.114043, 0.400887, 0.400887, 0.400887, 0.078418, 0.072808, 0.072808, 0.066286, 0.066286, 0.066286, 0.066286, 0.072808, 0.072808]"
Clc1cc(C2NC(=O)NC2=O)c([S+](O)C)cc1,"[-0.101809, 0.193195, -0.196389, 0.082692, -0.023617, -0.471752, 0.733747, -0.691909, -0.504569, 0.590828, -0.586133, -0.12798, 0.735135, -0.518168, -0.504182, -0.055176, -0.147121, 0.159161, 0.141657, 0.380268, 0.432172, 0.504213, 0.212948, 0.216522, 0.229571, 0.150892, 0.165805]"
NS(=O)(=O)c1cc(OC2CC2)cnc1Br,"[-0.810517, 1.284969, -0.633069, -0.660017, -0.171008, -0.123566, 0.234935, -0.245663, 0.153685, -0.262201, -0.272837, 0.002874, -0.341196, 0.231242, -0.110232, 0.406698, 0.404816, 0.17174, 0.086906, 0.134166, 0.124192, 0.132894, 0.130693, 0.130498]"
COC(C)C(=O)Nc1nc2ccccc2n1C1CCCCC1,"[-0.12888, -0.318997, 0.122652, -0.409269, 0.551116, -0.576084, -0.440652, 0.474807, -0.625256, 0.155208, -0.168361, -0.121353, -0.108504, -0.182641, 0.094294, -0.160197, 0.139429, -0.181358, -0.117051, -0.126107, -0.116234, -0.183459, 0.089984, 0.107472, 0.089468, 0.095968, 0.12921, 0.146323, 0.135889, 0.336496, 0.122995, 0.108269, 0.109745, 0.119764, 0.0761, 0.085199, 0.082596, 0.070439, 0.073589, 0.069452, 0.068566, 0.067573, 0.071499, 0.081795, 0.088505]"
CCOC(=O)C(O)c1c(F)cccc1C(F)(F)F,"[-0.364863, 0.127191, -0.269658, 0.570547, -0.599695, 0.088811, -0.591157, -0.065625, 0.263043, -0.140237, -0.201734, -0.042115, -0.110292, -0.146302, 0.764012, -0.250131, -0.250131, -0.250131, 0.121015, 0.121015, 0.121015, 0.074704, 0.074704, 0.102114, 0.427975, 0.163485, 0.130339, 0.132102]"
O=C1O[C@H]([C@@H](O)COC(=O)CCCCC)C(O)=C1O,"[-0.621184, 0.540818, -0.327429, 0.04109, 0.191124, -0.6237, 0.009599, -0.300972, 0.672615, -0.621089, -0.297607, -0.102357, -0.12477, -0.07053, -0.327751, 0.211347, -0.424436, -0.033862, -0.505432, 0.124508, 0.075963, 0.433855, 0.096375, 0.096375, 0.131208, 0.131208, 0.071484, 0.071484, 0.068022, 0.068022, 0.059563, 0.059563, 0.097094, 0.097094, 0.097094, 0.471253, 0.464361]"
O=c1oc2cc(Br)ccc2n2cnnc12,"[-0.535597, 0.564396, -0.224514, 0.218959, -0.231864, 0.135204, -0.111028, -0.133512, -0.120295, 0.060996, 0.017769, 0.123021, -0.280104, -0.263001, 0.088003, 0.183543, 0.147799, 0.167961, 0.192264]"
O(c1c(O)ccc2c1[C@](O)(c1c(OC)cc(OC)cc1)[C@@H]2OC)C,"[-0.217636, 0.132279, 0.215212, -0.514643, -0.232988, -0.131086, -0.043388, -0.156054, 0.287365, -0.656824, -0.154001, 0.25281, -0.186257, -0.124978, -0.370296, 0.294584, -0.24319, -0.128087, -0.277716, -0.078231, 0.074741, -0.279358, -0.127891, -0.123723, 0.454899, 0.14101, 0.116857, 0.409014, 0.107671, 0.107671, 0.107671, 0.147201, 0.106181, 0.106181, 0.106181, 0.126104, 0.107573, 0.068075, 0.093297, 0.093297, 0.093297, 0.099058, 0.099058, 0.099058]"
Cc1nnc(NC(=O)c2cccnc2N(C)C)s1,"[-0.406039, 0.273867, -0.318683, -0.35361, 0.337878, -0.397734, 0.600711, -0.594804, -0.184787, -0.01583, -0.152906, 0.133172, -0.419877, 0.325647, -0.14774, -0.221927, -0.221927, -0.007945, 0.156976, 0.156976, 0.156976, 0.287143, 0.131676, 0.137079, 0.101423, 0.107381, 0.107381, 0.107381, 0.107381, 0.107381, 0.107381]"
S=C(N1CCN(c2ccccc2)CC1)c1sccc1,"[-0.681617, 0.28532, -0.004099, -0.053447, -0.047835, -0.197981, 0.180089, -0.217482, -0.084029, -0.152697, -0.084029, -0.217482, -0.047835, -0.053447, -0.066407, 0.089262, -0.186582, -0.115002, -0.145265, 0.106671, 0.106671, 0.091782, 0.091782, 0.118003, 0.106592, 0.104685, 0.106592, 0.118003, 0.091782, 0.091782, 0.106671, 0.106671, 0.169561, 0.137068, 0.146254]"
CCOCc1cn(CC(=O)c2cccs2)c(C)nc1=N,"[-0.366946, 0.11608, -0.334986, 0.056205, -0.107233, 0.003653, -0.035597, -0.186606, 0.460792, -0.536323, -0.143168, -0.086014, -0.119568, -0.144114, 0.109352, 0.445045, -0.446349, -0.59142, 0.477858, -0.873081, 0.113025, 0.113025, 0.113025, 0.051149, 0.051149, 0.05866, 0.05866, 0.154735, 0.162846, 0.162846, 0.150909, 0.140122, 0.179147, 0.157087, 0.157087, 0.157087, 0.321857]"
C[NH+]1Cc2cc3c(c(I)c2C(O)C1)OCO3,"[-0.235406, 0.052607, -0.081087, 0.056613, -0.249912, 0.187146, 0.120988, -0.075695, -0.04488, -0.082916, 0.218833, -0.622884, -0.113325, -0.26565, 0.235183, -0.253398, 0.13575, 0.141865, 0.145354, 0.351537, 0.137723, 0.137758, 0.163708, 0.057656, 0.43977, 0.127436, 0.130945, 0.092448, 0.091832]"
O=C([O-])c1c(Cl)ncn1-c1cccc2ccccc12,"[-0.79713, 0.701718, -0.799821, -0.104926, 0.182322, -0.085862, -0.527548, 0.140264, -0.015617, 0.1175, -0.163024, -0.078964, -0.146987, 0.074592, -0.146987, -0.095567, -0.089409, -0.13921, -0.000531, 0.150412, 0.126157, 0.119258, 0.11993, 0.11993, 0.11295, 0.113783, 0.11277]"
CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1ccccc1OC,"[-0.362826, 0.122217, -0.277015, 0.630108, -0.591306, -0.254743, 0.412076, -0.436871, -0.486633, 0.272081, -0.192367, 0.491751, -0.597817, -0.262609, -0.096326, -0.211634, 0.006247, -0.047353, -0.123188, -0.135124, -0.073779, -0.243031, 0.213091, -0.2038, -0.127373, 0.118871, 0.118871, 0.118871, 0.072754, 0.072754, 0.135097, 0.154306, 0.154306, 0.154306, 0.118666, 0.118666, 0.083965, 0.083965, 0.112479, 0.112479, 0.080267, 0.105741, 0.105183, 0.11136, 0.130028, 0.10443, 0.10443, 0.10443]"
O=c1n(C)cnc2c1n(Cc1ccccc1)c(N1CC[NH2+]CC1)c2C#N,"[-0.597025, 0.458914, -0.041988, -0.232768, 0.206186, -0.475411, 0.189361, -0.106909, 0.001814, -0.0707, 0.073323, -0.139583, -0.094598, -0.102285, -0.09357, -0.142431, 0.226063, -0.22078, -0.054196, -0.027168, -0.201246, -0.030053, -0.062492, -0.218042, 0.361606, -0.539075, 0.122754, 0.126635, 0.147961, 0.136464, 0.113206, 0.112551, 0.107686, 0.108042, 0.10463, 0.105705, 0.101548, 0.111907, 0.084671, 0.122135, 0.123351, 0.383002, 0.384809, 0.099449, 0.126889, 0.093711, 0.115946]"
O=S1(=O)Cc2cnoc2-c2cc(Cl)ccc21,"[-0.662801, 1.158444, -0.662801, -0.327704, -0.005787, 0.007875, -0.271818, -0.048015, 0.116331, 0.058341, -0.171872, 0.180133, -0.112645, -0.146935, -0.047964, -0.147048, 0.210916, 0.210916, 0.187784, 0.162527, 0.162917, 0.149205]"
CC(C)(C)OC(=O)N1CCC(C2=CC3N=CN=C3C(Cl)=N2)CC1,"[-0.430103, 0.45239, -0.430103, -0.430103, -0.355707, 0.697735, -0.686932, -0.244839, -0.009685, -0.17914, -0.024397, 0.19452, -0.191034, 0.094657, -0.447954, 0.260682, -0.424831, 0.188351, 0.26289, -0.08912, -0.381017, -0.17914, -0.009685, 0.125134, 0.125134, 0.125134, 0.125134, 0.125134, 0.125134, 0.125134, 0.125134, 0.125134, 0.078349, 0.078349, 0.091282, 0.091282, 0.071112, 0.14411, 0.197508, 0.145108, 0.091282, 0.091282, 0.078349, 0.078349]"
O=C1NCC(=O)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,"[-0.643855, 0.484465, -0.3515, -0.120555, 0.605398, -0.680264, -0.464083, 0.256627, -0.359291, 0.109842, 0.080133, -0.605834, 0.118571, -0.598785, 0.109842, -0.610505, 0.117397, -0.596258, 0.373138, 0.135065, 0.135065, 0.380561, 0.060404, 0.06584, 0.06584, 0.439481, 0.057181, 0.429982, 0.060404, 0.428281, 0.084807, 0.432603]"
S(=O)(=O)(c1c2c(nc3c1cc(OC)cc3)ccc(OC)c2)C=C,"[1.130971, -0.65585, -0.636411, -0.189854, 0.069843, 0.206542, -0.418854, 0.203198, 0.077106, -0.30368, 0.290637, -0.222616, -0.132067, -0.193078, -0.124347, -0.121837, -0.189173, 0.293491, -0.213017, -0.139626, -0.305438, -0.263688, -0.157991, 0.140149, 0.107259, 0.104997, 0.116338, 0.144546, 0.128419, 0.128874, 0.14133, 0.10968, 0.116476, 0.109165, 0.124455, 0.19234, 0.157727, 0.173982]"
CCC(=O)C(C)n1nnc(-c2ccc(Br)cc2)n1,"[-0.312034, -0.208555, 0.501152, -0.532145, -0.010559, -0.373727, 0.25898, -0.137753, -0.319881, 0.26913, 0.016183, -0.086597, -0.137877, 0.121478, -0.136848, -0.137877, -0.086597, -0.357429, 0.116184, 0.116184, 0.116184, 0.117567, 0.117567, 0.157214, 0.135747, 0.135747, 0.135747, 0.121479, 0.139928, 0.139928, 0.121479]"
Cc1nc(NC(=O)[C@]23CC[C@H](CC2=O)C3(C)C)sc1C,"[-0.376245, 0.208117, -0.50695, 0.344839, -0.421827, 0.593219, -0.592172, -0.175071, -0.151713, -0.158845, -0.028001, -0.309649, 0.501537, -0.496542, 0.19126, -0.39095, -0.39095, -0.041733, -0.001931, -0.345786, 0.127284, 0.127284, 0.127284, 0.318113, 0.103222, 0.103222, 0.086176, 0.086176, 0.086936, 0.142053, 0.142053, 0.118693, 0.118693, 0.118693, 0.118693, 0.118693, 0.118693, 0.129144, 0.129144, 0.129144]"
ClCC(=O)Oc1c(CCNC(=O)CC)c2c(cc1)ccc(OC)c2,"[-0.156552, -0.221151, 0.668749, -0.580999, -0.280515, 0.195863, -0.03969, -0.178541, 0.031322, -0.421128, 0.605669, -0.727408, -0.217575, -0.302019, 0.055985, 0.034967, -0.120841, -0.208823, -0.105266, -0.227106, 0.276042, -0.247303, -0.129524, -0.291395, 0.189602, 0.189602, 0.104718, 0.104718, 0.067612, 0.067612, 0.343116, 0.119438, 0.119438, 0.103873, 0.103873, 0.103873, 0.121815, 0.140496, 0.120028, 0.13385, 0.106782, 0.106782, 0.106782, 0.133238]"
Oc1cccc(I)c1OCC1CC1,"[-0.510591, 0.235095, -0.238123, -0.075725, -0.160553, -0.031967, -0.092889, 0.098735, -0.273311, 0.060875, -0.038686, -0.23854, -0.23854, 0.461238, 0.146229, 0.112753, 0.118525, 0.067247, 0.067247, 0.081131, 0.112463, 0.112463, 0.112463, 0.112463]"
Cc1ccc(S(=O)(=O)N2CC(C)N(S(C)(=O)=O)C2)cc1,"[-0.387811, 0.197865, -0.152251, -0.07019, -0.136599, 1.145157, -0.63375, -0.63375, -0.312723, -0.063849, 0.171317, -0.390891, -0.364704, 1.278032, -0.560459, -0.665801, -0.665801, 0.111037, -0.07019, -0.152251, 0.129301, 0.129301, 0.129301, 0.131135, 0.129629, 0.100382, 0.100382, 0.074201, 0.118993, 0.118993, 0.118993, 0.217167, 0.217167, 0.217167, 0.082366, 0.082366, 0.129629, 0.131135]"
S(=O)(=O)(NN(c1ccccc1)C)c1ccc([N+](=O)[O-])cc1,"[1.182509, -0.624217, -0.624217, -0.474352, -0.057353, 0.139519, -0.166149, -0.085249, -0.101114, -0.085249, -0.166149, -0.252032, -0.079694, -0.063211, -0.096174, 0.073411, 0.591268, -0.40643, -0.407146, -0.096174, -0.063211, 0.351658, 0.124384, 0.111153, 0.107382, 0.111153, 0.124384, 0.108633, 0.108633, 0.108633, 0.14475, 0.157949, 0.157949, 0.14475]"
S(c1nonc1-c1ccccc1)C1CC[NH2+]CC1,"[-0.05405, 0.080223, -0.243258, 0.063296, -0.248459, 0.126072, 0.036991, -0.129011, -0.086877, -0.084136, -0.090761, -0.122592, 0.03527, -0.200505, -0.001169, -0.201602, 0.007479, -0.193438, 0.119492, 0.116945, 0.110899, 0.116305, 0.120541, 0.094536, 0.106576, 0.105266, 0.106469, 0.110599, 0.369978, 0.380495, 0.110113, 0.109926, 0.117183, 0.111204]"
CC(N(C)S(=O)(=O)N1CCC[NH2+]CC1)C(C)(C)C,"[-0.388353, 0.120943, -0.280233, -0.21113, 1.202297, -0.641925, -0.636005, -0.314032, -0.013202, -0.174044, -0.004917, -0.186527, -0.019555, -0.051694, 0.221192, -0.384054, -0.390079, -0.386399, 0.122037, 0.122037, 0.122037, 0.058895, 0.115774, 0.115774, 0.115774, 0.097681, 0.097681, 0.10232, 0.10232, 0.1044, 0.1044, 0.362559, 0.362559, 0.122487, 0.122487, 0.096889, 0.096889, 0.110302, 0.110302, 0.110302, 0.110302, 0.110302, 0.110302, 0.110302, 0.110302, 0.110302]"
CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1,"[-0.219049, -0.087296, 0.164068, -0.173321, -0.084423, -0.106947, -0.084423, -0.173321, 0.526124, -0.554427, 0.543105, -0.055121, -0.090467, -0.018052, -0.480135, 0.144348, -0.577664, 0.543105, -0.055121, -0.090467, -0.018052, -0.480135, 0.144348, -0.554427, 0.121587, 0.121587, 0.121587, 0.13432, 0.112942, 0.110129, 0.112942, 0.13432, 0.150651, 0.137226, 0.146291, 0.150651, 0.137226, 0.146291]"
COCCNC(=O)c1c(-c2ccccc2)nc2n1CCS2(=O)=O,"[-0.133362, -0.310382, 0.040655, 0.00428, -0.380241, 0.541518, -0.651055, -0.070219, 0.140578, 0.035245, -0.123979, -0.092685, -0.093763, -0.087676, -0.133905, -0.446373, 0.071092, 0.018544, -0.002921, -0.333352, 1.125083, -0.628777, -0.62455, 0.105707, 0.089082, 0.089902, 0.053681, 0.065021, 0.086966, 0.091866, 0.342578, 0.116559, 0.112352, 0.110804, 0.110081, 0.111272, 0.13676, 0.121685, 0.196264, 0.195665]"
COC(=O)C1CC(c2ccccc2)(c2ccccc2)CC1=O,"[-0.132041, -0.251973, 0.645505, -0.601113, -0.261589, -0.194793, 0.094652, 0.050663, -0.146988, -0.092259, -0.113215, -0.092259, -0.146988, 0.050663, -0.146988, -0.092259, -0.113215, -0.092259, -0.146988, -0.335312, 0.564689, -0.540696, 0.115941, 0.115941, 0.115941, 0.155968, 0.106594, 0.106594, 0.110699, 0.105837, 0.105758, 0.105837, 0.110699, 0.110699, 0.105837, 0.105758, 0.105837, 0.110699, 0.150064, 0.150064]"
S1c2c(cccc2)C(=O)/C1=N/N(c1ccc(OC)cc1)C(=O)C,"[-0.006715, 0.049784, -0.098904, -0.055449, -0.115743, -0.041403, -0.13643, 0.421229, -0.525203, 0.049835, -0.221695, -0.027778, 0.090091, -0.131835, -0.210491, 0.270234, -0.23991, -0.131424, -0.210491, -0.131835, 0.585107, -0.580967, -0.489906, 0.124717, 0.119796, 0.125059, 0.136017, 0.140038, 0.137345, 0.108444, 0.108444, 0.108444, 0.137345, 0.140038, 0.168072, 0.168072, 0.168072]"
COCCOc1ccc(I)c2c(N)noc12,"[-0.132235, -0.309189, 0.034084, 0.01905, -0.23427, 0.184329, -0.199919, -0.117483, 0.02746, -0.073353, -0.141376, 0.398625, -0.668754, -0.435407, -0.081483, 0.117113, 0.095715, 0.095715, 0.095715, 0.075522, 0.075522, 0.083019, 0.083019, 0.146941, 0.132047, 0.364797, 0.364797]"
S=C(NC(=O)C1CC1)Nc1n(CCOC)c(=O)[nH]c(=O)c1,"[-0.544024, 0.4736, -0.419338, 0.640205, -0.613761, -0.1633, -0.194265, -0.210548, -0.406145, 0.400019, -0.177259, -0.070888, 0.041146, -0.295769, -0.131927, 0.667436, -0.652581, -0.483217, 0.641169, -0.676731, -0.452283, 0.379523, 0.128739, 0.121318, 0.120033, 0.112399, 0.124002, 0.388681, 0.101765, 0.124678, 0.065637, 0.060759, 0.090276, 0.105759, 0.091979, 0.41694, 0.195972]"
P([O-])([O-])(=O)C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CP([O-])([O-])=O,"[1.363184, -1.009912, -0.984033, -0.948737, -0.422209, -0.02075, 0.196967, -0.62624, 0.126329, -0.50727, 0.120908, -0.607977, 0.176534, -0.65121, -0.018001, -0.41974, 1.356588, -0.947084, -0.965755, -1.007851, 0.057907, 0.120295, 0.067736, -0.019322, 0.367572, -0.025053, 0.303967, 0.006944, 0.329232, -0.001221, 0.370802, 0.054566, 0.048996, 0.113839]"
COc1cc(Cl)c(C(C)(C[NH3+])CO)cc1Cl,"[-0.128076, -0.217594, 0.223657, -0.288033, 0.121666, -0.097642, -0.024059, 0.109494, -0.400598, -0.018849, -0.423552, 0.06016, -0.597165, -0.170033, 0.038707, -0.116966, 0.11312, 0.11312, 0.11312, 0.154197, 0.127324, 0.127324, 0.127324, 0.097493, 0.097493, 0.392869, 0.392869, 0.392869, 0.055457, 0.055457, 0.432566, 0.136276]"
O=C([O-])c1c(F)c(Br)nc2cc(F)ccc12,"[-0.787527, 0.715744, -0.779359, -0.135453, 0.180247, -0.121131, 0.174458, -0.095549, -0.412427, 0.24394, -0.312113, 0.32143, -0.159526, -0.21143, -0.085575, 0.013907, 0.167335, 0.159621, 0.123409]"
O1[C@H]2[C@H](C(CO)=CC1)C[C@@H]1[C@]3(C)[C@H](C(C)(C)CCC3)[C@@H](O)C[C@H]21,"[-0.381022, 0.156011, -0.076737, 0.023613, 0.094466, -0.636659, -0.246171, 0.097577, -0.190452, -0.046805, 0.141602, -0.377137, -0.136992, 0.210831, -0.385183, -0.385183, -0.176092, -0.114931, -0.180094, 0.258823, -0.637804, -0.230297, -0.057196, 0.042049, 0.0847, 0.066997, 0.066997, 0.448404, 0.111975, 0.067997, 0.067997, 0.083976, 0.083976, 0.052534, 0.111018, 0.111018, 0.111018, 0.06519, 0.102195, 0.102195, 0.102195, 0.102195, 0.102195, 0.102195, 0.068601, 0.068601, 0.064729, 0.064729, 0.070586, 0.070586, 0.026212, 0.420378, 0.082849, 0.082849, 0.066696]"
CC(C)c1cc2nnc3c(n2n1)CCC3CC(=O)[O-],"[-0.355704, 0.074487, -0.355704, 0.22471, -0.351822, 0.256164, -0.295927, -0.225244, 0.083511, 0.154437, 0.140368, -0.427692, -0.185402, -0.140183, 0.010992, -0.309923, 0.753079, -0.82427, -0.862599, 0.110917, 0.110917, 0.110917, 0.068984, 0.110917, 0.110917, 0.110917, 0.180399, 0.119878, 0.119878, 0.092341, 0.092341, 0.074119, 0.111639, 0.111639]"
[O-]C(=O)[C@]1(CC([O-])=O)O[C@@H]2[C@H](C1)C[C@@H](n1c3nc[nH]c(=O)c3nc1)C2,"[-0.82328, 0.647814, -0.815397, 0.203859, -0.359122, 0.747705, -0.880562, -0.793906, -0.37185, 0.198118, -0.006539, -0.223449, -0.212872, 0.14115, -0.067612, 0.267998, -0.469466, 0.272132, -0.358682, 0.539854, -0.689316, -0.069687, -0.489072, 0.138829, -0.254463, 0.128089, 0.119051, 0.030577, 0.072462, 0.10208, 0.103601, 0.096305, 0.088127, 0.082179, 0.130968, 0.401815, 0.168633, 0.105717, 0.098212]"
O=C1C(=C)[C@H]2[C@@H](O)[C@@]13[C@H](O)C[C@H]1[C@](C)([C@@H]3[C@@H](O)C2)CCC[C@@]1(C=O)C,"[-0.534382, 0.427729, -0.005386, -0.272407, -0.067527, 0.203051, -0.643693, -0.12988, 0.227736, -0.569878, -0.225137, -0.064474, 0.147375, -0.393664, -0.125326, 0.232936, -0.631778, -0.205221, -0.186558, -0.117513, -0.166686, 0.076332, 0.358224, -0.495666, -0.384287, 0.142491, 0.155338, 0.096272, 0.045746, 0.372338, 0.044934, 0.435521, 0.103202, 0.097459, 0.058801, 0.117028, 0.114926, 0.117586, 0.080353, 0.036042, 0.435639, 0.098112, 0.093098, 0.082565, 0.083149, 0.082032, 0.069944, 0.093223, 0.083964, 0.058342, 0.111348, 0.122009, 0.114618]"
Oc1ccc(C(C#CC)Cc2ccc(O)cc2)cc1,"[-0.589309, 0.327945, -0.253108, -0.129708, 0.034319, 0.05437, -0.206137, -0.072077, -0.277127, -0.191264, 0.06534, -0.13031, -0.255444, 0.324567, -0.589831, -0.239808, -0.133252, -0.117828, -0.234527, 0.47564, 0.140839, 0.1145, 0.084556, 0.133214, 0.133204, 0.133768, 0.09482, 0.091392, 0.114649, 0.138455, 0.475244, 0.131268, 0.111423, 0.107888, 0.13233]"
Clc1ccc(S(=O)(=O)N2[C@@H](C(C)C)Cc3n[nH]cc3C2)cc1,"[-0.12685, 0.178587, -0.14927, -0.055919, -0.129225, 1.123244, -0.617877, -0.617877, -0.333672, 0.109516, 0.066115, -0.359714, -0.359714, -0.219551, 0.164857, -0.455211, -0.08224, -0.064326, -0.079417, -0.010054, -0.055919, -0.14927, 0.155489, 0.137987, 0.066258, 0.040492, 0.106204, 0.106204, 0.106204, 0.106204, 0.106204, 0.106204, 0.1105, 0.1105, 0.358171, 0.147192, 0.083246, 0.083246, 0.137987, 0.155489]"
Clc1c(NC(=O)[C@@H](C(=O)C)C=NOC)ccc(Cl)c1,"[-0.085794, 0.081727, 0.174572, -0.4149, 0.58563, -0.6143, -0.288978, 0.580684, -0.527552, -0.489867, 0.071694, -0.209932, -0.146011, -0.156045, -0.137076, -0.157133, 0.165782, -0.131852, -0.220695, 0.342598, 0.176249, 0.155477, 0.176647, 0.170318, 0.118242, 0.102449, 0.103763, 0.120557, 0.150132, 0.140864, 0.162752]"
O=C1N2[C@@H]3[C@@](O)([C@@H](O)[C@H](O)[C@@H](O)[C@H]3c3c1cc1c(c3)OCO1)CC2,"[-0.688964, 0.512948, -0.181683, 0.024614, 0.268953, -0.609209, 0.100229, -0.608138, 0.123522, -0.638338, 0.169243, -0.613475, -0.138778, 0.080682, -0.118541, -0.193475, 0.14978, 0.186869, -0.249183, -0.259962, 0.220403, -0.271262, -0.232704, 0.008997, 0.07768, 0.432587, 0.063838, 0.447689, 0.060623, 0.457005, 0.07322, 0.388705, 0.09881, 0.146586, 0.154814, 0.093998, 0.093694, 0.108851, 0.104262, 0.075834, 0.079275]"
COC(C(C)C)C1CN(C(=O)OC(C)(C)C)CC1[NH3+],"[-0.135471, -0.295059, 0.136041, 0.054623, -0.360519, -0.360519, -0.123728, -0.040131, -0.225362, 0.686083, -0.661364, -0.356104, 0.454156, -0.432572, -0.432572, -0.432572, -0.09645, 0.182576, -0.472006, 0.092812, 0.092812, 0.092812, 0.053773, 0.051015, 0.105283, 0.105283, 0.105283, 0.105283, 0.105283, 0.105283, 0.104035, 0.081501, 0.081501, 0.126979, 0.126979, 0.126979, 0.126979, 0.126979, 0.126979, 0.126979, 0.126979, 0.126979, 0.104327, 0.104327, 0.085503, 0.397344, 0.397344, 0.397344]"
COc1cc(OC)c2c(CO)cn(C(C)C(C)=O)c2c1,"[-0.121592, -0.257139, 0.296423, -0.415667, 0.268528, -0.20277, -0.136254, -0.18335, -0.046538, 0.115972, -0.626832, -0.142401, -0.06423, 0.036124, -0.373237, 0.54233, -0.483609, -0.54429, 0.155, -0.381354, 0.10568, 0.10568, 0.10568, 0.136123, 0.107768, 0.107768, 0.107768, 0.056523, 0.056523, 0.437138, 0.12323, 0.126199, 0.122783, 0.122783, 0.122783, 0.158832, 0.158832, 0.158832, 0.143963]"
Cc1nn(C(=O)C2CC(=O)N(Cc3ccco3)C2)c(C)c1C(C)C,"[-0.391475, 0.268068, -0.467178, -0.010975, 0.540156, -0.561055, -0.102436, -0.289316, 0.553739, -0.674875, -0.14194, -0.096443, 0.186199, -0.249038, -0.20373, 0.01829, -0.182842, -0.037964, 0.17338, -0.402603, -0.14498, 0.129586, -0.364623, -0.364623, 0.137642, 0.137642, 0.137642, 0.12269, 0.147752, 0.147752, 0.117805, 0.117805, 0.161843, 0.148587, 0.129082, 0.088045, 0.088045, 0.145512, 0.145512, 0.145512, 0.053225, 0.10743, 0.10743, 0.10743, 0.10743, 0.10743, 0.10743]"
[NH3+]CC(O)Cn1c(N2CC[NH2+]CC2)nc2c1CCC([NH3+])C2,"[-0.442319, -0.019674, 0.20184, -0.601411, -0.110292, -0.096339, 0.358103, -0.252569, -0.051115, -0.020661, -0.196415, -0.020661, -0.051115, -0.597806, 0.123747, 0.030274, -0.164861, -0.188303, 0.205976, -0.468891, -0.237865, 0.401821, 0.401821, 0.401821, 0.115128, 0.115128, 0.054912, 0.405472, 0.116506, 0.116506, 0.092956, 0.092956, 0.11443, 0.11443, 0.376515, 0.376515, 0.11443, 0.11443, 0.092956, 0.092956, 0.096365, 0.096365, 0.102232, 0.102232, 0.080453, 0.396676, 0.396676, 0.396676, 0.110495, 0.110495]"
O=C([O-])C1CN(c2nccs2)c2ccccc2O1,"[-0.784433, 0.683454, -0.813606, 0.057854, -0.06921, -0.179737, 0.266315, -0.462372, 0.046547, -0.222588, 0.040282, 0.070233, -0.174215, -0.109716, -0.102629, -0.204786, 0.184394, -0.28642, 0.080114, 0.096655, 0.096655, 0.123169, 0.180245, 0.120993, 0.112334, 0.111001, 0.139466]"
[NH3+]Cc1ccc(COc2cccn3ccnc23)cc1,"[-0.438041, 0.004037, 0.045831, -0.137397, -0.143725, 0.074285, 0.026717, -0.219853, 0.165379, -0.232527, -0.129789, -0.053693, 0.079852, -0.150943, 0.000185, -0.564051, 0.195446, -0.143725, -0.137397, 0.395599, 0.395599, 0.395599, 0.107562, 0.107562, 0.118183, 0.113403, 0.091426, 0.091426, 0.141687, 0.138346, 0.144392, 0.156675, 0.130364, 0.113403, 0.118183]"
CSc1nc(C(=O)N2CCC3(CC(=O)NC3=O)C2)cs1,"[-0.33898, 0.000534, 0.125261, -0.416861, 0.086805, 0.490636, -0.674784, -0.132596, -0.024028, -0.187351, 0.031759, -0.354717, 0.653955, -0.623434, -0.464177, 0.58001, -0.591883, -0.056757, -0.237897, 0.116782, 0.152434, 0.152434, 0.152434, 0.093412, 0.093412, 0.113036, 0.113036, 0.165176, 0.165176, 0.411464, 0.09986, 0.09986, 0.205996]"
Cc1cccc(C(C(=O)N2CCC(n3cnnc3)CC2)[NH+](C)C)c1,"[-0.375479, 0.173473, -0.153395, -0.077194, -0.146903, 0.042733, -0.063101, 0.471286, -0.605849, -0.145278, -0.020313, -0.216549, 0.11101, -0.008949, 0.098097, -0.379756, -0.379756, 0.098097, -0.216549, -0.020313, 0.0725, -0.240426, -0.240426, -0.203359, 0.121191, 0.121191, 0.121191, 0.114634, 0.113119, 0.115047, 0.140019, 0.090694, 0.090694, 0.11104, 0.11104, 0.09374, 0.175901, 0.175901, 0.11104, 0.11104, 0.090694, 0.090694, 0.334766, 0.143047, 0.143047, 0.143047, 0.143047, 0.143047, 0.143047, 0.134486]"
[NH3+]CC(O)Cc1ccnn1-c1ccc(C(F)(F)F)cc1,"[-0.441294, -0.025041, 0.236091, -0.620262, -0.281664, 0.162389, -0.301759, 0.029449, -0.412018, 0.090405, 0.1626, -0.15597, -0.068636, -0.144181, 0.76324, -0.256785, -0.256785, -0.256785, -0.068636, -0.15597, 0.401274, 0.401274, 0.401274, 0.112278, 0.112278, 0.044961, 0.416588, 0.128393, 0.128393, 0.160416, 0.134262, 0.14522, 0.134889, 0.134889, 0.14522]"
O=C(NC)[C@](OCc1ccccc1)(c1ccccc1)CC,"[-0.700931, 0.511697, -0.352096, -0.166714, 0.141416, -0.318011, 0.024253, 0.06441, -0.14046, -0.096364, -0.108839, -0.096364, -0.14046, 0.006774, -0.123378, -0.092131, -0.098149, -0.092131, -0.123378, -0.164752, -0.316853, 0.357994, 0.103139, 0.103139, 0.103139, 0.071157, 0.071157, 0.109798, 0.104992, 0.105478, 0.104992, 0.109798, 0.110911, 0.108742, 0.105478, 0.108742, 0.110911, 0.089471, 0.089471, 0.104652, 0.104652, 0.104652]"
Oc1cc2c(cc1)C[C@H]1[N@H+](CC3CC3)CC[C@]23[C@H]1[C@@H](CC)CC(=C)C3,"[-0.578123, 0.33548, -0.277773, 0.029916, 0.024241, -0.118744, -0.255318, -0.224907, 0.092562, -0.041734, -0.062682, -0.036729, -0.238966, -0.231492, -0.025834, -0.214522, 0.092223, -0.110921, 0.018804, -0.106001, -0.326873, -0.210224, 0.184989, -0.447424, -0.225869, 0.463477, 0.127537, 0.113449, 0.139447, 0.106535, 0.120902, 0.09346, 0.33257, 0.114629, 0.11736, 0.104253, 0.116016, 0.117243, 0.120174, 0.117056, 0.102297, 0.10731, 0.097666, 0.114369, 0.076714, 0.05776, 0.068369, 0.070066, 0.101879, 0.100339, 0.1001, 0.092051, 0.083359, 0.139302, 0.137322, 0.101535, 0.101372]"
CC(C)n1c(=O)oc(=O)c2cnc(-c3ccccc3)nc12,"[-0.396458, 0.236506, -0.396458, -0.23096, 0.721706, -0.583477, -0.343618, 0.642072, -0.553636, -0.2776, 0.201475, -0.432426, 0.419537, -0.018582, -0.095079, -0.096756, -0.06309, -0.096756, -0.095079, -0.433716, 0.393097, 0.123552, 0.123552, 0.123552, 0.073331, 0.123552, 0.123552, 0.123552, 0.130091, 0.106274, 0.115526, 0.110964, 0.115526, 0.106274]"
CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCC3(CC1)OCCO3)[C@@H]2C(=O)[O-],"[-0.367283, 0.123497, -0.367283, -0.061293, -0.021644, -0.153793, -0.152136, -0.032724, -0.135823, 0.504559, -0.66932, -0.168394, 1.3e-05, -0.282766, 0.467496, -0.282766, 1.3e-05, -0.387174, 0.049225, 0.049225, -0.387174, -0.153775, 0.714417, -0.825857, -0.840247, 0.11133, 0.11133, 0.11133, 0.11133, 0.11133, 0.11133, 0.068925, 0.077414, 0.077414, 0.078645, 0.078645, 0.068258, 0.085921, 0.080847, 0.080847, 0.118329, 0.118329, 0.118329, 0.118329, 0.080847, 0.080847, 0.072225, 0.072225, 0.072225, 0.072225, 0.092197]"
Cc1onc(-c2ccccc2)c1-c1csc(CC#N)n1,"[-0.414137, 0.306625, -0.076417, -0.358652, 0.173449, 0.039783, -0.127751, -0.08809, -0.093043, -0.08809, -0.127751, -0.198547, 0.224906, -0.259249, 0.079631, 0.204809, -0.255047, 0.3955, -0.543261, -0.394872, 0.149488, 0.149488, 0.149488, 0.117589, 0.111252, 0.110766, 0.111252, 0.117589, 0.178189, 0.202551, 0.202551]"
O=C([O-])C1(C(c2ccccc2)c2ccccc2)CCC[NH2+]1,"[-0.749735, 0.645703, -0.784038, 0.106856, -0.123618, 0.076531, -0.146211, -0.091958, -0.108433, -0.091958, -0.146211, 0.076531, -0.146211, -0.091958, -0.108433, -0.091958, -0.146211, -0.191798, -0.140053, 0.009077, -0.240402, 0.098239, 0.114808, 0.105795, 0.10723, 0.105795, 0.114808, 0.114808, 0.105795, 0.10723, 0.105795, 0.114808, 0.100751, 0.100751, 0.092067, 0.092067, 0.107532, 0.107532, 0.344338, 0.344338]"
O=C1OC(O)(CCCCCCCC)c2c1c(O)ccc2,"[-0.603905, 0.630181, -0.405488, 0.494296, -0.62895, -0.266064, -0.111029, -0.122286, -0.128663, -0.125332, -0.128488, -0.07345, -0.325451, 0.006913, -0.267334, 0.367304, -0.509133, -0.224046, -0.028771, -0.152762, 0.4655, 0.116442, 0.111334, 0.071929, 0.070496, 0.069792, 0.069991, 0.066931, 0.067902, 0.064491, 0.064764, 0.061117, 0.063959, 0.059763, 0.054611, 0.096062, 0.094177, 0.095285, 0.4459, 0.14421, 0.123404, 0.124395]"
CC(O)C([NH3+])C(=O)N1CCc2c(ncnc2N(C)C)C1,"[-0.42766, 0.26644, -0.615281, -0.009134, -0.446581, 0.467598, -0.64161, -0.139521, -0.031283, -0.167757, -0.111525, 0.253652, -0.531045, 0.282934, -0.495311, 0.323273, -0.059884, -0.225214, -0.225214, -0.079224, 0.134135, 0.134135, 0.134135, 0.056904, 0.444715, 0.134481, 0.396857, 0.396857, 0.396857, 0.095922, 0.095922, 0.109659, 0.109659, 0.088833, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.111794, 0.106254, 0.106254]"
Cc1ccc(OCC(=O)N(C)C(C#N)C(C)C)cc1,"[-0.370695, 0.142106, -0.14259, -0.206269, 0.234837, -0.316008, -0.075657, 0.522164, -0.640698, -0.133327, -0.234917, 0.031727, 0.319825, -0.497504, 0.086159, -0.370603, -0.370603, -0.206269, -0.14259, 0.116684, 0.116684, 0.116684, 0.114066, 0.136566, 0.12275, 0.12275, 0.127895, 0.127895, 0.127895, 0.132841, 0.075664, 0.113651, 0.113651, 0.113651, 0.113651, 0.113651, 0.113651, 0.136566, 0.114066]"
N#Cc1c(NCC2CCOC2c2ccccc2)nc2ccccn12,"[-0.57831, 0.32284, -0.150634, 0.355114, -0.354578, 0.007868, -0.043328, -0.187438, 0.083465, -0.374032, 0.140623, 0.032404, -0.142575, -0.09366, -0.116116, -0.098353, -0.148757, -0.623503, 0.322943, -0.210081, -0.040022, -0.173583, 0.015439, 0.036957, 0.341161, 0.075201, 0.063153, 0.085401, 0.090631, 0.098522, 0.055364, 0.057102, 0.057912, 0.10174, 0.106493, 0.106095, 0.107482, 0.110414, 0.153362, 0.123643, 0.139698, 0.143945]"
C=Cc1nc2ccc(Br)cc2c(=O)[nH]1,"[-0.213765, -0.170112, 0.439138, -0.524527, 0.243784, -0.142944, -0.09987, 0.105322, -0.125123, -0.12488, -0.123833, 0.579436, -0.664676, -0.411572, 0.139492, 0.139492, 0.146523, 0.135392, 0.141369, 0.132605, 0.39875]"
S=C(N[NH+]=Cc1cnc2c(c1)cccc2)Cc1ccccc1,"[-0.557805, 0.357191, -0.204868, -0.048719, 0.153877, -0.034722, 0.105553, -0.406601, 0.226021, 0.026141, -0.053416, -0.111209, -0.087589, -0.03783, -0.168179, -0.275617, 0.120071, -0.158086, -0.099436, -0.108956, -0.097204, -0.163667, 0.379492, 0.367786, 0.204688, 0.128123, 0.173988, 0.132973, 0.121029, 0.125677, 0.12949, 0.152702, 0.153168, 0.115933, 0.108844, 0.106712, 0.107755, 0.116691]"
S1C(=NNC(=O)CCC2CCCCC2)SCC1,"[-0.0773, 0.106943, -0.277088, -0.256861, 0.589162, -0.656336, -0.270781, -0.13894, 0.028967, -0.155268, -0.125209, -0.123234, -0.123508, -0.155211, -0.042957, -0.121061, -0.129989, 0.327751, 0.121619, 0.125499, 0.068596, 0.07474, 0.049437, 0.066613, 0.069747, 0.064806, 0.062016, 0.061044, 0.064862, 0.06197, 0.064452, 0.066115, 0.070748, 0.114421, 0.140827, 0.111057, 0.142352]"
N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1,"[-0.519626, 0.361555, -0.182016, 0.005839, 0.059374, -0.165988, -0.199617, 0.083837, -0.249007, -0.275983, 0.656523, -0.6987, -0.670745, 0.615955, -0.661049, -0.46798, 0.435081, -0.618531, -0.036276, -0.123473, -0.091693, -0.095229, -0.091693, -0.123473, 0.172739, 0.081465, 0.135117, 0.162722, 0.179181, 0.179295, 0.38311, 0.38311, 0.36444, 0.434957, 0.122929, 0.110737, 0.109449, 0.110737, 0.122929]"
CC(C[NH2+]C(C)(C)C)Sc1ccc(S(C)(=O)=O)cc1,"[-0.375392, 0.051542, -0.044927, -0.247024, 0.390553, -0.430294, -0.430294, -0.430294, -0.17139, 0.096226, -0.122759, -0.066398, -0.124151, 1.207036, -0.555459, -0.690675, -0.690675, -0.066398, -0.122759, 0.123676, 0.123676, 0.123676, 0.106475, 0.119959, 0.119959, 0.350309, 0.350309, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.135536, 0.138726, 0.135213, 0.212598, 0.212598, 0.212598, 0.135213, 0.138726]"
CC1(C)[C@]2(C(=O)N(c3ccccc3)c3ccccc3)CC[C@@]1(C)C(=O)O2,"[-0.379767, 0.134618, -0.379767, 0.122185, 0.484445, -0.57784, -0.209865, 0.171784, -0.162329, -0.087595, -0.10351, -0.087595, -0.162329, 0.171784, -0.162329, -0.087595, -0.10351, -0.087595, -0.162329, -0.213754, -0.168344, 0.001932, -0.360716, 0.595265, -0.58089, -0.300427, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.120592, 0.126053, 0.111051, 0.108897, 0.111051, 0.126053, 0.126053, 0.111051, 0.108897, 0.111051, 0.126053, 0.110127, 0.110127, 0.107387, 0.107387, 0.123759, 0.123759, 0.123759]"
BrCC(=O)Oc1c(C([O-])=O)cccc1,"[-0.131195, -0.250916, 0.704194, -0.646523, -0.320127, 0.263198, -0.16709, 0.686925, -0.814601, -0.70603, -0.072898, -0.117544, -0.056193, -0.20905, 0.173046, 0.172743, 0.114891, 0.115848, 0.114524, 0.146797]"
FC1=C[C@H](CO)C[C@@H]1n1c2nc[nH]c(=O)c2nc1,"[-0.14158, 0.216472, -0.293014, 0.019588, 0.100721, -0.639145, -0.210763, 0.044443, -0.060739, 0.266454, -0.488076, 0.279625, -0.361266, 0.53869, -0.681823, -0.06782, -0.471291, 0.14666, 0.173218, 0.067668, 0.052257, 0.068356, 0.431542, 0.104814, 0.10444, 0.103888, 0.138413, 0.404521, 0.153748]"
COCC(C)CNc1ccc(C(F)(F)F)cc1N,"[-0.132816, -0.308801, 0.037461, 0.020817, -0.356103, -0.007319, -0.385022, 0.149159, -0.21289, -0.110254, -0.179361, 0.768627, -0.265297, -0.265297, -0.265297, -0.215899, 0.19384, -0.710679, 0.091775, 0.091775, 0.091775, 0.057329, 0.057329, 0.068517, 0.105819, 0.105819, 0.105819, 0.065503, 0.065503, 0.293887, 0.114197, 0.113083, 0.134689, 0.341156, 0.341156]"
CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,"[-0.365704, 0.130205, -0.310088, 0.585636, -0.633076, -0.159954, -0.472428, 0.354419, -0.013202, -0.113379, -0.095137, -0.089644, -0.095137, -0.113379, -0.23343, 0.330628, -0.093833, -0.06684, 0.047299, -0.355324, 0.047299, -0.06684, 0.117902, 0.117902, 0.117902, 0.066719, 0.066719, 0.11506, 0.115548, 0.110946, 0.115548, 0.11506, 0.103667, 0.103667, 0.076984, 0.076984, 0.076984, 0.076984, 0.103667, 0.103667]"
C[NH2+]Cc1cc(-c2ccccc2OC)oc1COC,"[-0.203048, -0.138692, -0.021428, -0.06759, -0.29851, 0.207312, -0.101744, -0.106231, -0.141949, -0.062084, -0.242281, 0.234859, -0.217929, -0.129401, -0.205588, 0.147175, -0.001482, -0.272806, -0.134195, 0.124463, 0.135629, 0.134184, 0.372143, 0.349602, 0.102194, 0.121902, 0.176055, 0.115275, 0.110263, 0.11101, 0.130428, 0.103423, 0.102056, 0.113045, 0.07767, 0.089838, 0.088883, 0.090001, 0.107546]"
CCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC,"[-0.37493, 0.123799, -0.290239, 0.647272, -0.570461, -0.293628, 0.65854, -0.588559, -0.311807, 0.328697, -0.287673, 0.09931, -0.3896, 0.402909, -0.432952, -0.432952, -0.325964, -0.227082, 0.62688, -0.572371, -0.273767, 0.115259, -0.359958, 0.120776, 0.120776, 0.120776, 0.078376, 0.078376, 0.183024, 0.121369, 0.121369, 0.061977, 0.061977, 0.124688, 0.124688, 0.124688, 0.124688, 0.124688, 0.124688, 0.12479, 0.12479, 0.147017, 0.076715, 0.076715, 0.120776, 0.120776, 0.120776]"
[O-]C(=O)C1=C[C@H](O)[C@@H](NC(=O)C)[C@H](C[NH2+]Cc2ccccc2)O1,"[-0.800664, 0.685848, -0.799056, 0.11368, -0.378324, 0.249044, -0.617585, 0.02747, -0.447657, 0.677938, -0.713234, -0.496531, 0.139587, -0.090773, -0.163404, -0.06218, 0.059219, -0.145428, -0.0953, -0.092332, -0.094025, -0.145788, -0.247299, 0.154527, 0.046119, 0.43551, 0.103886, 0.355183, 0.154547, 0.174011, 0.153295, 0.103255, 0.121009, 0.137063, 0.311643, 0.353392, 0.138061, 0.123321, 0.122524, 0.110902, 0.107266, 0.110524, 0.120757]"
S1C(Nc2ccc(C)cc2)=NC(=O)[C@@]12C(=O)O[C@H](COCCC)C2,"[-0.062706, 0.408187, -0.312511, 0.214353, -0.17833, -0.145636, 0.154622, -0.374061, -0.145636, -0.17833, -0.583074, 0.584663, -0.583133, -0.096207, 0.605226, -0.581393, -0.29146, 0.202978, -0.005162, -0.344452, 0.06234, -0.105597, -0.324311, -0.23731, 0.379914, 0.130903, 0.117619, 0.119821, 0.119821, 0.119821, 0.117619, 0.130903, 0.08222, 0.079978, 0.079978, 0.056806, 0.056806, 0.073929, 0.073929, 0.101202, 0.101202, 0.101202, 0.136631, 0.136631]"
CCc1nnc2c3c4c(sc3nc(CC)n12)CCCC4,"[-0.308689, -0.164727, 0.311505, -0.359667, -0.394896, 0.302026, -0.12238, 0.030454, 0.002644, 0.01404, 0.149971, -0.458232, 0.40255, -0.186029, -0.314373, -0.151234, -0.149996, -0.120011, -0.118381, -0.145815, 0.1079, 0.1079, 0.1079, 0.114434, 0.114434, 0.111568, 0.111568, 0.113336, 0.113336, 0.113336, 0.096033, 0.096033, 0.078231, 0.078231, 0.075203, 0.075203, 0.083296, 0.083296]"
CN(c1cccc(C[NH3+])c1)c1cncc2nnnn12,"[-0.220779, -0.105685, 0.172168, -0.171955, -0.070095, -0.150142, 0.073796, 0.008223, -0.436299, -0.224171, 0.238243, -0.078538, -0.294382, -0.028007, 0.244829, -0.381621, -0.085401, -0.136822, 0.067467, 0.120384, 0.120384, 0.120384, 0.137335, 0.119826, 0.126095, 0.110838, 0.110838, 0.394911, 0.394911, 0.394911, 0.155985, 0.131866, 0.140502]"
Cc1cccc2c(N(C)CCO)ncc(NC(C)C)c12,"[-0.378231, 0.132758, -0.160625, -0.091632, -0.13631, -0.032377, 0.270672, -0.1981, -0.21661, -0.06158, 0.116638, -0.643505, -0.451109, -0.07764, 0.163645, -0.41795, 0.250353, -0.389319, -0.389319, -0.047244, 0.123451, 0.123451, 0.123451, 0.111563, 0.112306, 0.104108, 0.098547, 0.098547, 0.098547, 0.065115, 0.065115, 0.04912, 0.04912, 0.437826, 0.092925, 0.280428, 0.047617, 0.112709, 0.112709, 0.112709, 0.112709, 0.112709, 0.112709]"
CNc1oc(C(=O)Nc2ccccc2)cc1Cl,"[-0.164983, -0.345595, 0.33051, -0.216988, 0.014854, 0.503419, -0.645946, -0.405425, 0.249564, -0.208014, -0.08321, -0.135612, -0.08321, -0.208014, -0.227227, -0.061937, -0.083666, 0.101201, 0.101201, 0.101201, 0.355721, 0.341788, 0.12555, 0.107665, 0.105195, 0.107665, 0.12555, 0.198743]"
Cc1cccc(C(C[NH3+])N(C)C(=O)OC(C)(C)C)c1,"[-0.374791, 0.167489, -0.168917, -0.084867, -0.1636, 0.041489, 0.049746, -0.011393, -0.429331, -0.244992, -0.218093, 0.693609, -0.655264, -0.331417, 0.452701, -0.432744, -0.432744, -0.432744, -0.20188, 0.119236, 0.119236, 0.119236, 0.109111, 0.10598, 0.118983, 0.08599, 0.111187, 0.111187, 0.396936, 0.396936, 0.396936, 0.111901, 0.111901, 0.111901, 0.126338, 0.126338, 0.126338, 0.126338, 0.126338, 0.126338, 0.126338, 0.126338, 0.126338, 0.11405]"
Nc1ccccc1-c1nc2cc3c(cc2n1N)OCCO3,"[-0.704666, 0.279935, -0.228919, -0.068646, -0.156414, -0.100487, -0.123625, 0.268822, -0.62017, 0.153764, -0.273514, 0.141758, 0.151996, -0.287463, 0.052267, 0.091765, -0.550753, -0.269187, 0.019965, 0.024666, -0.275394, 0.327297, 0.327297, 0.130782, 0.107983, 0.108841, 0.109242, 0.154128, 0.1642, 0.337377, 0.337377, 0.092443, 0.092443, 0.092443, 0.092443]"
CC(C)Nc1cc(I)c(Cl)cn1,"[-0.390502, 0.26034, -0.390502, -0.418598, 0.412029, -0.28589, 0.061323, -0.057762, 0.018628, -0.124709, 0.074649, -0.499384, 0.114426, 0.114426, 0.114426, 0.056974, 0.114426, 0.114426, 0.114426, 0.329272, 0.153373, 0.114206]"
Cc1cc(N2CC(C)[NH2+]CC2C(C)C)cnc1Cl,"[-0.368103, 0.089135, -0.158501, 0.136324, -0.288625, -0.102956, 0.179365, -0.397848, -0.220799, -0.056391, 0.058882, 0.08201, -0.363623, -0.363623, 0.03603, -0.419281, 0.23573, -0.128468, 0.13015, 0.13015, 0.13015, 0.147101, 0.09794, 0.09794, 0.085348, 0.130308, 0.130308, 0.130308, 0.372537, 0.372537, 0.113335, 0.113335, 0.06469, 0.054228, 0.106512, 0.106512, 0.106512, 0.106512, 0.106512, 0.106512, 0.111306]"
S=c1n(-c2c([N+]([O-])=O)cccc2)c(=O)c(C#N)c2n1CCCCC2,"[-0.461359, 0.33657, -0.205688, 0.164871, -0.020336, 0.600537, -0.397819, -0.413454, -0.092973, -0.073833, -0.032024, -0.147189, 0.542295, -0.56671, -0.247815, 0.346029, -0.496885, 0.288253, -0.061666, -0.021112, -0.149459, -0.136155, -0.115698, -0.206154, 0.149691, 0.134722, 0.135425, 0.16034, 0.09983, 0.09983, 0.09392, 0.09392, 0.077505, 0.077505, 0.087079, 0.087079, 0.135463, 0.135463]"
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]"
COc1ccc(C2=Nc3ccccc3N(C(C)=O)C2C)cc1OC,"[-0.140466, -0.178153, 0.169908, -0.222357, -0.115169, -0.001779, 0.222654, -0.42614, 0.136725, -0.162793, -0.101335, -0.094273, -0.174086, 0.110931, -0.186991, 0.611566, -0.494484, -0.654514, 0.085338, -0.385347, -0.212232, 0.146414, -0.251333, -0.130335, 0.104663, 0.104663, 0.104663, 0.137783, 0.129424, 0.121502, 0.107852, 0.112045, 0.129352, 0.165572, 0.165572, 0.165572, 0.08603, 0.126847, 0.126847, 0.126847, 0.119033, 0.104663, 0.104663, 0.104663]"
CC[NH+]1CCOCC1C(=O)Nc1ncc(Cc2cccc(F)c2)s1,"[-0.36313, 0.011241, -0.021417, -0.087641, 0.040585, -0.302101, 0.014205, -0.050846, 0.532468, -0.537549, -0.391722, 0.332564, -0.475547, -0.021947, 0.011284, -0.192267, 0.145066, -0.18387, -0.055852, -0.250211, 0.306507, -0.173721, -0.295786, 0.006993, 0.127533, 0.127533, 0.127533, 0.112769, 0.112769, 0.323974, 0.129952, 0.129952, 0.087243, 0.087243, 0.103605, 0.103605, 0.165283, 0.383765, 0.126123, 0.114975, 0.114975, 0.112912, 0.113949, 0.145597, 0.1514]"
O=C(OC)CCC(=O)C1=C(N)CC(C)(C)CC1=O,"[-0.61332, 0.671574, -0.276907, -0.127394, -0.284211, -0.227449, 0.504194, -0.573936, -0.388016, 0.410965, -0.549674, -0.287943, 0.252267, -0.386563, -0.390449, -0.320293, 0.493516, -0.631606, 0.107066, 0.11941, 0.1066, 0.129502, 0.133931, 0.116588, 0.108532, 0.355844, 0.383704, 0.127243, 0.126886, 0.110653, 0.109992, 0.113628, 0.117277, 0.103935, 0.115252, 0.124725, 0.114477]"
CNc1nccc(I)c1OC1CC1,"[-0.167371, -0.328493, 0.316229, -0.526373, 0.123611, -0.230412, 0.009364, -0.042117, 0.073581, -0.261294, 0.157169, -0.272562, -0.272562, 0.096237, 0.096237, 0.096237, 0.326234, 0.095903, 0.132338, 0.081345, 0.124174, 0.124174, 0.124174, 0.124174]"
Cc1nn(C)c(C)c1C1OCCC1C[NH2+]Cc1cnn2ccccc12,"[-0.384002, 0.211178, -0.534173, 0.170292, -0.245348, 0.15095, -0.384956, -0.224105, 0.199453, -0.353544, 0.083912, -0.196938, -0.05589, -0.058578, -0.176939, -0.034409, -0.127687, -0.006512, -0.444216, 0.201532, -0.022613, -0.153322, -0.069616, -0.173726, 0.098513, 0.131659, 0.131659, 0.131659, 0.125437, 0.125437, 0.125437, 0.130558, 0.130558, 0.130558, 0.053702, 0.053348, 0.053348, 0.102761, 0.102761, 0.091722, 0.119613, 0.119613, 0.340457, 0.340457, 0.137119, 0.137119, 0.151093, 0.148069, 0.135053, 0.125439, 0.156107]"
Cc1nc2c(s1)C(OC(=O)COCC1CCCO1)CCC2,"[-0.402213, 0.288514, -0.502327, 0.199724, -0.138522, 0.008887, 0.210303, -0.320652, 0.640437, -0.59339, -0.101048, -0.316872, -0.013692, 0.18664, -0.18099, -0.149197, 0.081516, -0.395793, -0.194483, -0.109436, -0.182097, 0.147721, 0.148767, 0.147785, 0.070359, 0.122741, 0.122316, 0.080952, 0.073837, 0.050969, 0.091295, 0.087703, 0.085733, 0.080443, 0.044883, 0.065378, 0.099611, 0.101628, 0.081003, 0.084734, 0.097446, 0.09939]"
O=c1cc(CO)oc(C(Nc2ccccn2)c2cccs2)c1O,"[-0.626343, 0.41042, -0.372111, 0.281614, 0.033422, -0.5977, -0.157957, 0.117995, 0.089092, -0.462968, 0.393838, -0.249167, -0.017617, -0.202517, 0.108571, -0.461234, -0.035635, -0.159833, -0.118433, -0.19774, 0.062595, 0.06057, -0.448622, 0.171014, 0.102715, 0.102715, 0.445094, 0.097735, 0.29564, 0.1432, 0.113189, 0.120396, 0.085924, 0.133502, 0.127236, 0.163291, 0.448109]"
O=C1NC(=O)C/C1=C/NCCc1cc(OC)c(OC)cc1,"[-0.67202, 0.553053, -0.485341, 0.64344, -0.670868, -0.296664, -0.234059, 0.108629, -0.268329, 0.009488, -0.194594, 0.099217, -0.275723, 0.158487, -0.236337, -0.123608, 0.134718, -0.195796, -0.135472, -0.221989, -0.171654, 0.410658, 0.143711, 0.144243, 0.136036, 0.314432, 0.080164, 0.086173, 0.090812, 0.094423, 0.131538, 0.093897, 0.099194, 0.097613, 0.10004, 0.099714, 0.112372, 0.128924, 0.111476]"
CC1CCCC(C)[NH+]1Cc1cccn2ncc(CO)c12,"[-0.399448, 0.142658, -0.186754, -0.118999, -0.182817, 0.149014, -0.394147, -0.029467, -0.083312, 0.020093, -0.128255, -0.151159, -0.015083, 0.200409, -0.43941, -0.013684, -0.119525, 0.115649, -0.614205, 0.044162, 0.128785, 0.128785, 0.128785, 0.08171, 0.096531, 0.096531, 0.079605, 0.079605, 0.096531, 0.096531, 0.08171, 0.128785, 0.128785, 0.128785, 0.321608, 0.127615, 0.127615, 0.147073, 0.142496, 0.149501, 0.137075, 0.069384, 0.069384, 0.431066]"
O=C1NC(c2ccc(F)c(-c3cccs3)c2)[NH+]2CCCCC12,"[-0.652021, 0.564119, -0.432938, 0.202749, -0.011268, -0.088406, -0.213029, 0.264102, -0.152489, -0.037334, -0.002328, -0.165682, -0.116523, -0.194929, 0.049371, -0.140935, -0.072908, -0.042155, -0.143606, -0.120042, -0.167826, -0.000145, 0.394297, 0.11999, 0.135707, 0.153456, 0.136542, 0.128754, 0.162044, 0.139705, 0.336677, 0.13021, 0.124154, 0.090898, 0.097616, 0.082001, 0.078644, 0.106584, 0.100131, 0.156812]"
COC(CNS(=O)(=O)c1sccc1Br)C(=O)[O-],"[-0.122904, -0.298781, 0.041966, 0.007483, -0.554148, 1.246946, -0.6607, -0.636226, -0.289062, 0.198695, -0.138786, -0.150671, 0.111139, -0.058328, 0.673367, -0.801077, -0.815683, 0.104897, 0.092179, 0.088614, 0.082467, 0.082142, 0.076395, 0.354808, 0.199303, 0.165966]"
Fc1c(O[C@@H](c2ccccc2)[C@H]2OCC[NH2+]C2)c(OC)ccc1,"[-0.141955, 0.217418, 0.019351, -0.297972, 0.105467, 0.017715, -0.126235, -0.094604, -0.088426, -0.090468, -0.1218, 0.09706, -0.32813, 0.043219, -0.047254, -0.163451, -0.076087, 0.1835, -0.191774, -0.136459, -0.249544, -0.048287, -0.25741, 0.076283, 0.113148, 0.11084, 0.10647, 0.110576, 0.106818, 0.05273, 0.088491, 0.072826, 0.119676, 0.118034, 0.374656, 0.359923, 0.108312, 0.130858, 0.109387, 0.106535, 0.11801, 0.132112, 0.114858, 0.145583]"
CCCS(=O)(=O)c1c(C)c(C)n(Cc2cccc(Cl)c2)c1N,"[-0.323503, -0.045574, -0.319367, 1.166045, -0.699418, -0.699418, -0.433137, 0.021207, -0.347591, 0.096766, -0.374793, -0.120963, -0.061493, 0.102005, -0.150282, -0.059648, -0.176552, 0.165583, -0.153557, -0.225619, 0.370396, -0.693722, 0.107923, 0.107923, 0.107923, 0.074098, 0.074098, 0.151767, 0.151767, 0.116747, 0.116747, 0.116747, 0.125901, 0.125901, 0.125901, 0.119451, 0.119451, 0.10815, 0.114232, 0.13371, 0.144385, 0.359905, 0.359905]"
Cc1ccccc1CCc1nnc2scc(CC[NH3+])n12,"[-0.371504, 0.105605, -0.168341, -0.108774, -0.117625, -0.157517, 0.043486, -0.145159, -0.217534, 0.318067, -0.373608, -0.414881, 0.218311, 0.106062, -0.290427, 0.204674, -0.23098, 0.068314, -0.445789, -0.106792, 0.119927, 0.119927, 0.119927, 0.107303, 0.10254, 0.10638, 0.111806, 0.083332, 0.083332, 0.122088, 0.122088, 0.210323, 0.138507, 0.138507, 0.101631, 0.101631, 0.398387, 0.398387, 0.398387]"
CC(C)C(C(=O)[O-])c1ccc(Br)s1,"[-0.36727, 0.1269, -0.36727, -0.17694, 0.703703, -0.857383, -0.78638, 0.047771, -0.171696, -0.167059, -0.000744, -0.073853, 0.039019, 0.101501, 0.101501, 0.101501, 0.046742, 0.101501, 0.101501, 0.101501, 0.107482, 0.140527, 0.147442]"
Clc1c(C2N=C(NC(=O)OC)NC2)c(Cl)ccc1,"[-0.111392, 0.109002, -0.060542, 0.141894, -0.617407, 0.557045, -0.500852, 0.76201, -0.627672, -0.303294, -0.119327, -0.474333, -0.027034, 0.126579, -0.112771, -0.174993, -0.060956, -0.174678, 0.067805, 0.392514, 0.102549, 0.108986, 0.118542, 0.34861, 0.065004, 0.078777, 0.127377, 0.124328, 0.134229]"
Cc1ccc(C2CC2C(=O)NCCc2nc(=O)c(C)c(O)[nH]2)s1,"[-0.359136, 0.092744, -0.211704, -0.189534, 0.020625, -0.044552, -0.227615, -0.17668, 0.585848, -0.691255, -0.414738, 0.051856, -0.268227, 0.48831, -0.613638, 0.566733, -0.725412, -0.224712, -0.323391, 0.458547, -0.50722, -0.391515, -0.035883, 0.126121, 0.126121, 0.126121, 0.132721, 0.13105, 0.096396, 0.129674, 0.129674, 0.129506, 0.362707, 0.07081, 0.07081, 0.135629, 0.135629, 0.122731, 0.122731, 0.122731, 0.47801, 0.391375]"
CC[NH+]1CCc2c(sc3c2C(=O)NC(c2cccc(C)c2O)N3)C1,"[-0.357399, 0.011098, -0.012543, -0.03948, -0.165757, 0.056914, -0.100992, 0.012181, 0.204078, -0.290641, 0.578566, -0.704744, -0.476011, 0.300132, -0.11958, -0.121281, -0.135482, -0.14435, 0.026555, -0.368182, 0.228021, -0.520024, -0.376277, -0.054327, 0.124686, 0.124686, 0.124686, 0.109194, 0.109194, 0.336107, 0.118142, 0.118142, 0.109053, 0.109053, 0.361545, 0.070146, 0.099669, 0.104212, 0.110297, 0.124011, 0.124011, 0.124011, 0.440733, 0.368783, 0.129581, 0.129581]"
O=c1[nH]nc(SC=C2NCCN2C(F)F)n1Cc1ccccc1,"[-0.696646, 0.607298, -0.238271, -0.356397, 0.199569, -0.041218, -0.453862, 0.353265, -0.388573, 0.02543, -0.022446, -0.291661, 0.517956, -0.235256, -0.235256, -0.189806, -0.049406, 0.071686, -0.146678, -0.090594, -0.107475, -0.090594, -0.146678, 0.392971, 0.155523, 0.286721, 0.080799, 0.080799, 0.086952, 0.086952, 0.08348, 0.100975, 0.100975, 0.110777, 0.109637, 0.108635, 0.109637, 0.110777]"
CC1CCCCC1N(C)c1nc2sccn2c1C[NH3+],"[-0.356848, 0.028456, -0.156662, -0.116756, -0.115091, -0.180226, 0.094076, -0.20789, -0.22197, 0.196173, -0.518759, 0.200502, 0.068881, -0.226694, -0.038402, -0.003475, -0.049373, 0.016043, -0.406196, 0.099918, 0.099918, 0.099918, 0.047271, 0.06732, 0.06732, 0.063186, 0.063186, 0.066009, 0.066009, 0.078072, 0.078072, 0.056773, 0.103156, 0.103156, 0.103156, 0.194642, 0.176741, 0.124996, 0.124996, 0.370132, 0.370132, 0.370132]"
P([O-])([O-])(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1[C@H]([NH3+])C([O-])=O,"[1.351034, -0.99848, -0.99848, -1.018687, -0.35835, -0.058096, 0.097575, -0.158435, -0.109772, -0.12524, -0.109772, -0.158435, -0.068148, 0.043662, -0.416491, 0.62992, -0.736286, -0.739407, 0.113027, 0.082084, 0.106774, 0.103618, 0.104044, 0.103618, 0.106774, 0.090321, 0.09057, 0.343687, 0.343687, 0.343687]"
O=C(NCC1(CO)[NH2+]C(C)C(O)C(O)C1O)C[NH3+],"[-0.652513, 0.566558, -0.398142, -0.056806, 0.143695, 0.040606, -0.574422, -0.281805, 0.146283, -0.384625, 0.123205, -0.60227, 0.108856, -0.602973, 0.102868, -0.549344, -0.112356, -0.441268, 0.307419, 0.096219, 0.112008, 0.072939, 0.10056, 0.449176, 0.352679, 0.360982, 0.108042, 0.130362, 0.130848, 0.126363, 0.061116, 0.444833, 0.084397, 0.440041, 0.07187, 0.437339, 0.155972, 0.156683, 0.415438, 0.404378, 0.404788]"
O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1,"[-0.715037, 0.718214, -0.376307, 0.112323, -0.199865, 0.060802, -0.265276, -0.109867, 0.413494, -0.192428, -0.192428, 0.213407, -0.149769, -0.149769, 0.65305, -0.210925, -0.210925, -0.210925, 0.577111, -0.657561, -0.478069, 0.40934, 0.147702, 0.077864, 0.077864, 0.122939, 0.122939, 0.412101]"
CC1C[NH2+]CC(Cc2cccc(Cl)c2Cl)O1,"[-0.398282, 0.231803, -0.088133, -0.167235, -0.073361, 0.183718, -0.235331, 0.083586, -0.148412, -0.076132, -0.162424, 0.093951, -0.121302, 0.027391, -0.096114, -0.356857, 0.123948, 0.123948, 0.123948, 0.042284, 0.129402, 0.129402, 0.367592, 0.367592, 0.124493, 0.124493, 0.053678, 0.108021, 0.108021, 0.113494, 0.120221, 0.142601]"
O=C(N)CCC#CC#C/C=C/C=C/C=C/[C@H](O)CCC,"[-0.729497, 0.674271, -0.715363, -0.269497, -0.07581, -0.028133, -0.125923, -0.081374, -0.059301, -0.094207, -0.065252, -0.121949, -0.07713, -0.119391, -0.147066, 0.275162, -0.676708, -0.206627, -0.064396, -0.329043, 0.392269, 0.392269, 0.13117, 0.13117, 0.112252, 0.112252, 0.132585, 0.117028, 0.114057, 0.111921, 0.114444, 0.113508, 0.035005, 0.438073, 0.084121, 0.084121, 0.062703, 0.062703, 0.098529, 0.098529, 0.098529]"
CC(OC(=O)c1cnn(C)c1)c1c(Cl)ccc(F)c1Cl,"[-0.403023, 0.232253, -0.3053, 0.630989, -0.617116, -0.206624, 0.024696, -0.405776, 0.248129, -0.2698, -0.048589, -0.050786, 0.107516, -0.098449, -0.130674, -0.192143, 0.235202, -0.145937, -0.006853, -0.067132, 0.12941, 0.12941, 0.12941, 0.056623, 0.143183, 0.140085, 0.140085, 0.140085, 0.148626, 0.142028, 0.170473]"
O=C1N(O)C(=O)[C@H](Cc2ccccc2)c2c1cccc2,"[-0.546448, 0.478641, -0.029836, -0.443397, 0.513957, -0.566975, -0.148301, -0.177951, 0.100005, -0.153167, -0.094243, -0.110874, -0.094243, -0.153167, 0.089479, -0.116714, -0.073536, -0.102411, -0.051728, -0.132741, 0.448767, 0.130262, 0.103564, 0.103564, 0.114371, 0.107291, 0.107232, 0.107291, 0.114371, 0.118495, 0.122134, 0.120219, 0.116091]"
S(=O)(=O)(N=C(OCC)c1ccccc1)c1ccc(C)cc1,"[1.238746, -0.665377, -0.644832, -0.671275, 0.513521, -0.246616, 0.125005, -0.370876, -0.041422, -0.111025, -0.086188, -0.082539, -0.086854, -0.111903, -0.141779, -0.071171, -0.151874, 0.193579, -0.386108, -0.150644, -0.063893, 0.078643, 0.066252, 0.129134, 0.110614, 0.123151, 0.131805, 0.115999, 0.115006, 0.119177, 0.129049, 0.131556, 0.128304, 0.124767, 0.127126, 0.130191, 0.128138, 0.124612]"
O=C(N1C(C(=O)NCC[NH+]2CCOCC2)(C)C=CC1)c1ccccc1,"[-0.653798, 0.511536, -0.195265, 0.183, 0.511457, -0.667095, -0.393193, -0.005128, -0.074625, 0.007168, -0.086442, 0.049707, -0.324979, 0.051283, -0.084685, -0.408054, -0.19624, -0.096271, -0.019176, -0.043671, -0.119485, -0.090509, -0.094392, -0.086768, -0.118345, 0.362472, 0.102249, 0.082451, 0.124923, 0.143182, 0.335124, 0.13205, 0.128179, 0.091085, 0.069512, 0.085573, 0.070444, 0.128535, 0.130779, 0.134751, 0.138579, 0.125745, 0.164145, 0.138786, 0.088953, 0.094461, 0.120524, 0.113833, 0.110705, 0.111934, 0.114993]"
COC(=O)Cc1c(OC)cc2oc(=O)ccc2c1OC,"[-0.128222, -0.267516, 0.664095, -0.606683, -0.310649, -0.116387, 0.267143, -0.178521, -0.134507, -0.366904, 0.302798, -0.252368, 0.636429, -0.662167, -0.31311, 0.023335, -0.160179, 0.198889, -0.254197, -0.130427, 0.112476, 0.112476, 0.112476, 0.151017, 0.151017, 0.11385, 0.11385, 0.11385, 0.167953, 0.171422, 0.14725, 0.10717, 0.10717, 0.10717]"
COc1cc(N2CC[NH+](C)CC2)nc2c1NCCC2,"[-0.13023, -0.202719, 0.22643, -0.387468, 0.346656, -0.223133, -0.053464, -0.066253, 0.036695, -0.243982, -0.066743, -0.054612, -0.5322, 0.181152, 0.008276, -0.445162, 0.027225, -0.14227, -0.179187, 0.115936, 0.107824, 0.108345, 0.156545, 0.102044, 0.074033, 0.1204, 0.130006, 0.339912, 0.14298, 0.147189, 0.139641, 0.118417, 0.125495, 0.082812, 0.120201, 0.295945, 0.071568, 0.057245, 0.086467, 0.07852, 0.089416, 0.090047]"
CC1=NC(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)N=C1,"[-0.414827, 0.339972, -0.508707, 0.25599, -0.203265, 0.044685, -0.407056, 0.56715, -0.68622, -0.13767, -0.119837, -0.26059, 0.539091, -0.705169, -0.144087, -0.056219, 0.009873, -0.159244, -0.12281, -0.12773, -0.12281, -0.159244, -0.041104, -0.444315, 0.057921, 0.146392, 0.146392, 0.146392, 0.104154, 0.105092, 0.105092, 0.071003, 0.071003, 0.363354, 0.105752, 0.089984, 0.089984, 0.125854, 0.125854, 0.080109, 0.080109, 0.057487, 0.071419, 0.071419, 0.066519, 0.066519, 0.065743, 0.065743, 0.066519, 0.066519, 0.071419, 0.071419, 0.081287, 0.081287, 0.146402]"
S=C(N1N=C(c2occc2)C[C@@H]1c1occc1)NCC=C,"[-0.735336, 0.379789, -0.039317, -0.319629, 0.188259, 0.120238, -0.169399, 0.053961, -0.201138, -0.188608, -0.231995, 0.061553, 0.15848, -0.157919, 0.018227, -0.209104, -0.242462, -0.294649, 0.037796, -0.059676, -0.341922, 0.145517, 0.156397, 0.166747, 0.134923, 0.134923, 0.100396, 0.128493, 0.150003, 0.162899, 0.32534, 0.082661, 0.082661, 0.116324, 0.142783, 0.142783]"
Cc1nnnn1C(C(=O)NCc1ccon1)c1ccccc1,"[-0.435442, 0.367484, -0.399514, -0.119734, -0.128653, 0.034945, -0.069853, 0.530309, -0.632871, -0.376342, -0.011458, 0.216792, -0.290514, 0.07338, -0.041115, -0.356479, 0.048846, -0.139234, -0.083971, -0.092905, -0.083971, -0.139234, 0.170276, 0.170276, 0.170276, 0.149437, 0.336905, 0.11839, 0.11839, 0.170363, 0.163852, 0.114856, 0.111517, 0.108624, 0.111517, 0.114856]"
CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2)N2N=CNC2=[NH+]1,"[-0.410146, 0.285578, -0.27379, 0.591184, -0.574915, -0.430231, 0.406774, -0.232366, -0.016661, -0.175202, 0.121854, -0.480182, 0.081304, 0.033695, -0.139649, -0.089471, -0.094421, -0.089471, -0.139649, 0.023011, -0.320628, 0.180961, -0.307359, 0.454264, -0.381529, 0.150513, 0.150513, 0.150513, 0.354536, 0.13248, 0.125873, 0.127168, 0.091475, 0.121371, 0.112962, 0.111685, 0.110944, 0.111685, 0.112962, 0.192435, 0.421338, 0.398594]"
CCOC(=O)n1nc(OC)c2c(Br)cccc12,"[-0.364991, 0.13064, -0.282511, 0.685851, -0.644184, -0.031812, -0.447532, 0.371357, -0.194717, -0.128148, -0.158678, 0.120138, -0.105745, -0.163923, -0.041643, -0.172899, 0.16252, 0.121984, 0.121984, 0.121984, 0.077966, 0.077966, 0.116079, 0.116079, 0.116079, 0.139459, 0.127021, 0.129677]"
CN(C)S(=O)(=O)n1c(C#N)nc(Cl)c1Cl,"[-0.228801, -0.18519, -0.228801, 1.180802, -0.502893, -0.502893, -0.258585, 0.278079, 0.261612, -0.414946, -0.417446, 0.157933, -0.040221, 0.119761, 0.001004, 0.130097, 0.130097, 0.130097, 0.130097, 0.130097, 0.130097]"
S(=O)(=O)([C@@H]1ON=C(c2ccc(OC)cc2)C1)C,"[1.183772, -0.678298, -0.678298, 0.021464, -0.169672, -0.282526, 0.208602, -0.017868, -0.085816, -0.22711, 0.276471, -0.236345, -0.129845, -0.22711, -0.085816, -0.254998, -0.557513, 0.144345, 0.119301, 0.139157, 0.107979, 0.107979, 0.107979, 0.139157, 0.119301, 0.148529, 0.148529, 0.219549, 0.219549, 0.219549]"
Cc1nc(CNC(=O)NCc2nnc(C(C)C)s2)oc1C,"[-0.367911, 0.146987, -0.566106, 0.381556, -0.060413, -0.452554, 0.684303, -0.728386, -0.461349, -0.015356, 0.172893, -0.312249, -0.325571, 0.173714, 0.079949, -0.361862, -0.361862, 0.040844, -0.2343, 0.184135, -0.39503, 0.128045, 0.128045, 0.128045, 0.115605, 0.115605, 0.35857, 0.361625, 0.122223, 0.122223, 0.085118, 0.115923, 0.115923, 0.115923, 0.115923, 0.115923, 0.115923, 0.139309, 0.139309, 0.139309]"
Fc1cc(CSc2ncnc3sccc23)c2ncccc2c1,"[-0.162392, 0.308647, -0.256554, 0.076681, -0.175327, -0.046225, 0.219047, -0.426986, 0.274451, -0.462632, 0.189468, 0.062659, -0.145269, -0.14059, -0.061855, 0.144485, -0.407603, 0.115614, -0.144202, -0.082726, 0.062999, -0.283129, 0.162494, 0.117477, 0.117477, 0.100301, 0.180267, 0.145157, 0.090749, 0.130944, 0.133014, 0.16356]"
CSc1ncc(C[NH+]2CCCC2c2nc(C(C)C)no2)cn1,"[-0.345213, -0.041691, 0.353531, -0.405196, 0.113271, -0.031781, -0.108816, -0.023921, -0.037461, -0.126642, -0.165481, 0.036188, 0.378978, -0.514037, 0.345941, 0.060946, -0.354798, -0.357206, -0.308421, -0.088863, 0.130471, -0.443863, 0.141748, 0.168678, 0.135896, 0.131535, 0.139992, 0.159684, 0.319263, 0.125993, 0.121564, 0.094103, 0.101426, 0.116244, 0.102341, 0.175254, 0.085898, 0.119144, 0.112793, 0.114077, 0.111423, 0.119646, 0.113192, 0.124172]"
O=C([O-])C(CO)Nc1nc(-c2ccccc2)nc2ccccc12,"[-0.765466, 0.674465, -0.76246, -0.020828, 0.099192, -0.629119, -0.358993, 0.405131, -0.530677, 0.404596, -0.005191, -0.117694, -0.096612, -0.095465, -0.096612, -0.117694, -0.577813, 0.247999, -0.17689, -0.063947, -0.104784, -0.102281, -0.107266, 0.08798, 0.061775, 0.061775, 0.370726, 0.308184, 0.104792, 0.110897, 0.108065, 0.110897, 0.104792, 0.119151, 0.115275, 0.111849, 0.122243]"
O(c1ncccn1)CC1CC(c2ccc(C[NH+]3CCCC3)cc2)C1,"[-0.300902, 0.581929, -0.543893, 0.192766, -0.23608, 0.181914, -0.491887, 0.04816, 0.002301, -0.193363, -0.000322, 0.085029, -0.145349, -0.14343, 0.050325, -0.096551, 0.002843, -0.032141, -0.138585, -0.133536, -0.03166, -0.141639, -0.14637, -0.199671, 0.109833, 0.146858, 0.109098, 0.085401, 0.071119, 0.062927, 0.088476, 0.084163, 0.071553, 0.11128, 0.115904, 0.119257, 0.130408, 0.328908, 0.111391, 0.11285, 0.093673, 0.084318, 0.091124, 0.086001, 0.106109, 0.105684, 0.121981, 0.110489, 0.082947, 0.08836]"
C=C(c1ccccc1OCC(=O)N[C@H]1CCCC[C@H]1C)n1ccnc1,"[-0.415339, 0.203879, -0.09122, -0.106162, -0.135182, -0.06309, -0.237924, 0.222639, -0.219673, -0.092159, 0.575345, -0.683593, -0.442613, 0.129681, -0.181735, -0.116886, -0.123344, -0.155107, 0.034167, -0.364711, 0.009065, -0.117582, -0.031591, -0.532999, 0.124321, 0.164297, 0.164297, 0.116643, 0.109811, 0.112565, 0.14333, 0.129201, 0.129201, 0.32767, 0.06188, 0.078738, 0.078738, 0.067082, 0.067082, 0.068049, 0.068049, 0.070005, 0.070005, 0.050415, 0.109629, 0.109629, 0.109629, 0.152358, 0.129118, 0.124394]"
S(C1(SCC)CN(C=[NH+]C(C)(C)C)CC1)CC,"[-0.214757, 0.132496, -0.226989, -0.075788, -0.31139, -0.091737, -0.025818, 0.234077, -0.33585, 0.393254, -0.425408, -0.413766, -0.427409, -0.028733, -0.207131, -0.073635, -0.31461, 0.092213, 0.102273, 0.108499, 0.113728, 0.1173, 0.144791, 0.114884, 0.160491, 0.34349, 0.131052, 0.12637, 0.122287, 0.131909, 0.126336, 0.127537, 0.130785, 0.126151, 0.123313, 0.107393, 0.089582, 0.125169, 0.112784, 0.095337, 0.098089, 0.114705, 0.117555, 0.109174]"
CC(C)n1nnnc1SCN(C)S(C)(=O)=O,"[-0.38801, 0.201132, -0.38801, 0.062809, -0.158153, -0.132336, -0.356541, 0.198977, -0.070773, -0.031915, -0.248374, -0.211247, 1.275132, -0.571653, -0.654448, -0.654448, 0.125304, 0.125304, 0.125304, 0.084142, 0.125304, 0.125304, 0.125304, 0.132151, 0.132151, 0.119958, 0.119958, 0.119958, 0.222574, 0.222574, 0.222574]"
Nc1ccc2c(c1)[C@H]1CC[C@@H]2N1c1ncc(C(F)(F)F)c(Cl)n1,"[-0.732934, 0.302035, -0.254418, -0.122622, -0.046861, 0.028005, -0.268276, 0.097586, -0.17245, -0.174237, 0.098318, -0.2228, 0.522225, -0.479918, 0.194836, -0.338485, 0.794697, -0.258209, -0.258209, -0.258209, 0.365091, -0.081268, -0.501497, 0.35594, 0.35594, 0.123266, 0.118025, 0.136518, 0.091847, 0.092748, 0.092748, 0.092748, 0.092748, 0.087193, 0.127879]"
Cc1nsc2c1C([NH+]1CC[NH2+]CC1)CNC2=O,"[-0.427198, 0.306284, -0.458335, 0.266893, -0.155933, -0.063178, 0.073082, -0.031128, -0.093354, -0.039114, -0.19509, -0.039114, -0.093354, -0.050388, -0.378243, 0.577054, -0.689617, 0.158989, 0.158989, 0.158989, 0.139242, 0.308343, 0.154926, 0.154926, 0.141763, 0.141763, 0.378756, 0.378756, 0.141763, 0.141763, 0.154926, 0.154926, 0.115977, 0.115977, 0.389961]"
CC(=O)Nc1c(O)c2ccccc2c2nc3ccccc3nc12,"[-0.488345, 0.675024, -0.737896, -0.404398, 0.004791, 0.221201, -0.471004, -0.035273, -0.134225, -0.071406, -0.08693, -0.107394, 0.009758, 0.153341, -0.360871, 0.167976, -0.164451, -0.077007, -0.077007, -0.172181, 0.182862, -0.398041, 0.136297, 0.157208, 0.157208, 0.157208, 0.35424, 0.450145, 0.134634, 0.115312, 0.118204, 0.107479, 0.124454, 0.117319, 0.117319, 0.124454]"
O=c1[nH]cnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C)cc(/C(OC)=N/[H])c12,"[-0.681309, 0.570905, -0.363063, 0.255272, -0.420366, 0.288831, -0.087421, 0.203431, -0.372953, 0.11742, 0.074465, -0.653675, 0.105318, -0.586593, 0.276948, -0.633763, -0.427908, -0.072031, -0.112676, 0.53081, -0.264977, -0.128322, -0.828182, 0.364353, -0.240696, 0.389435, 0.13425, 0.091014, 0.070368, 0.06489, 0.06489, 0.451012, 0.06766, 0.443128, 0.415471, 0.12861, 0.12861, 0.12861, 0.168048, 0.113397, 0.113397, 0.113397]"
FCC1(CF)Oc2c(cc([N+]([O-])=O)cc2)C(N2C(=O)CCC2)=C1,"[-0.19162, 0.023082, 0.224391, 0.023082, -0.19162, -0.265326, 0.293602, -0.081615, -0.120909, 0.022225, 0.603806, -0.453006, -0.445231, -0.074443, -0.194982, 0.168165, -0.169781, 0.57049, -0.658733, -0.271219, -0.119073, -0.018625, -0.271645, 0.094833, 0.094833, 0.094833, 0.094833, 0.141378, 0.140519, 0.16237, 0.132418, 0.132418, 0.090734, 0.090734, 0.080896, 0.080896, 0.167287]"
O=C([O-])C1CCN(c2ccccc2SC(F)F)C1=O,"[-0.837558, 0.725836, -0.802688, -0.244677, -0.132597, -0.010006, -0.195283, 0.148175, -0.164481, -0.070005, -0.08623, -0.11297, -0.002636, -0.157505, 0.399403, -0.205424, -0.205424, 0.550124, -0.674466, 0.126166, 0.100508, 0.100508, 0.07538, 0.07538, 0.141617, 0.119573, 0.120714, 0.122291, 0.096276]"
CCC([NH3+])Cn1c(C)nc(-c2ccccc2)cc1=O,"[-0.328912, -0.141363, 0.166526, -0.472926, -0.103853, -0.139884, 0.462339, -0.459244, -0.533273, 0.294714, 0.018764, -0.125403, -0.09219, -0.09145, -0.091802, -0.121936, -0.376534, 0.540074, -0.662897, 0.108708, 0.108708, 0.108708, 0.09064, 0.09064, 0.093742, 0.400942, 0.400942, 0.400942, 0.120835, 0.120835, 0.164097, 0.164097, 0.164097, 0.111692, 0.111782, 0.108265, 0.111782, 0.111692, 0.166103]"
Cc1ccc(S(=O)(=O)N(C)C2(C#N)CCCC2)s1,"[-0.373162, 0.147632, -0.189377, -0.048384, -0.243806, 1.156248, -0.636287, -0.618325, -0.333757, -0.222513, 0.221721, 0.306465, -0.517971, -0.196376, -0.116364, -0.119467, -0.206504, 0.105052, 0.144294, 0.144294, 0.144294, 0.159263, 0.156247, 0.124312, 0.124312, 0.124312, 0.110065, 0.110065, 0.080895, 0.080895, 0.080895, 0.080895, 0.110065, 0.110065]"
Cc1nn(-c2cccc(Cl)c2C[NH3+])c(C)c1Cl,"[-0.382946, 0.213767, -0.419651, 0.0799, 0.121872, -0.165228, -0.048192, -0.157561, 0.108244, -0.105032, -0.065462, 0.011487, -0.438962, 0.144603, -0.386526, -0.098957, -0.072166, 0.135566, 0.135566, 0.135566, 0.137976, 0.131308, 0.142529, 0.116919, 0.116919, 0.395252, 0.395252, 0.395252, 0.1409, 0.1409, 0.1409]"
CCC(C)C(c1cccnc1)n1nnc2ccccc12,"[-0.324878, -0.113248, 0.024377, -0.362453, 0.024638, 0.002012, -0.076934, -0.128021, 0.099261, -0.419872, 0.065151, 0.071373, -0.128603, -0.357046, 0.125946, -0.138422, -0.104567, -0.077804, -0.165223, 0.070961, 0.103645, 0.103645, 0.103645, 0.066667, 0.066667, 0.071204, 0.109504, 0.109504, 0.109504, 0.112786, 0.124241, 0.127787, 0.093825, 0.1019, 0.134591, 0.117446, 0.117888, 0.138904]"
COc1nc(C)c(C(O)c2ccco2)c(Cl)n1,"[-0.126606, -0.245755, 0.594638, -0.518505, 0.377479, -0.417949, -0.192396, 0.195641, -0.607428, 0.134276, -0.241083, -0.203519, 0.01491, -0.168837, 0.336304, -0.077423, -0.574224, 0.113339, 0.113339, 0.113339, 0.146167, 0.146167, 0.146167, 0.071533, 0.440839, 0.153329, 0.149655, 0.1266]"
CCCNc1ncccc1CSc1nccs1,"[-0.32189, -0.100666, 0.030924, -0.428394, 0.351517, -0.490987, 0.10897, -0.192845, -0.073133, -0.03165, -0.158545, -0.056958, 0.129607, -0.405428, 0.039548, -0.232345, 0.078197, 0.099836, 0.099836, 0.099836, 0.073967, 0.073967, 0.052249, 0.052249, 0.319538, 0.086615, 0.121576, 0.12191, 0.122168, 0.122168, 0.126314, 0.181853]"
O=C1N2[C@H](C(=O)N[C@@H]1C)Cc1c3c([nH]c1[C@@H]2c1ccccc1)cccc3,"[-0.650017, 0.485186, -0.198225, 0.017832, 0.54187, -0.677657, -0.428231, 0.109983, -0.382741, -0.168888, -0.091029, -0.039593, 0.169189, -0.325207, 0.101765, 0.058516, 0.051321, -0.149548, -0.090862, -0.111419, -0.090862, -0.149548, -0.202252, -0.123848, -0.147101, -0.140424, 0.100135, 0.387546, 0.104157, 0.127621, 0.127621, 0.127621, 0.102374, 0.102374, 0.361958, 0.093563, 0.113415, 0.108534, 0.10764, 0.108534, 0.113415, 0.126656, 0.104912, 0.103194, 0.11052]"
O=C(/N=C/c1c(O)c(O)c(O)cc1)NNc1ccccc1,"[-0.693852, 0.679387, -0.475584, 0.196214, -0.121218, 0.207435, -0.498676, 0.055486, -0.506761, 0.248101, -0.510921, -0.267253, -0.085266, -0.339015, -0.301621, 0.193448, -0.207632, -0.081183, -0.142723, -0.081183, -0.207632, 0.09566, 0.45263, 0.452055, 0.469941, 0.148834, 0.102007, 0.346184, 0.299218, 0.12675, 0.108094, 0.104231, 0.108094, 0.12675]"
N#Cc1c(C(F)(F)F)c2c([nH]c1=O)CCC(O)C2,"[-0.49709, 0.327878, -0.145866, -0.086859, 0.752788, -0.231747, -0.231747, -0.231747, -0.022631, 0.29218, -0.323086, 0.554975, -0.669888, -0.207647, -0.201286, 0.266045, -0.666482, -0.234148, 0.387903, 0.132918, 0.132918, 0.099852, 0.099852, 0.038763, 0.453788, 0.10518, 0.10518]"
CSc1nc2ncc(C(O)C(C)O)nc2c(=O)[nH]1,"[-0.348826, -0.006727, 0.378855, -0.52374, 0.357242, -0.393082, 0.093563, 0.163439, 0.124758, -0.615281, 0.240635, -0.415694, -0.631225, -0.304835, -0.018562, 0.564364, -0.619428, -0.384399, 0.156366, 0.156366, 0.156366, 0.124403, 0.066375, 0.426883, 0.041414, 0.123275, 0.123275, 0.123275, 0.444806, 0.396139]"
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]"
CC1=CC(C)C(C[NH2+]CC[NH+]2CC[NH2+]CC2)C(C)C1,"[-0.376647, 0.136954, -0.247064, 0.076593, -0.367015, -0.072509, -0.042421, -0.182301, -0.046945, -0.093219, -0.005808, -0.083753, -0.040198, -0.207596, -0.040198, -0.083753, 0.051602, -0.361308, -0.198485, 0.113631, 0.113631, 0.113631, 0.099052, 0.053379, 0.108341, 0.108341, 0.108341, 0.069039, 0.107934, 0.107934, 0.357308, 0.357308, 0.137275, 0.137275, 0.147152, 0.147152, 0.340006, 0.14898, 0.14898, 0.13576, 0.13576, 0.385782, 0.385782, 0.13576, 0.13576, 0.14898, 0.14898, 0.058386, 0.106022, 0.106022, 0.106022, 0.085182, 0.085182]"
CCOC(=O)c1c(C#N)c(C)n(-c2ccccc2)c1C,"[-0.366665, 0.12128, -0.269376, 0.62195, -0.635275, -0.248055, -0.129838, 0.371469, -0.583584, 0.214463, -0.404429, -0.079326, 0.161868, -0.166996, -0.081411, -0.092031, -0.081411, -0.166996, 0.235214, -0.406055, 0.118838, 0.118838, 0.118838, 0.06956, 0.06956, 0.146271, 0.146271, 0.146271, 0.140018, 0.117772, 0.112609, 0.117772, 0.140018, 0.140855, 0.140855, 0.140855]"
Clc1cc(/C=C/C[N@@H+]2[C@@H]3[C@H]4N(C(=O)CC)[C@@H]([C@H]2CC3)CC4)ccc1,"[-0.151467, 0.16262, -0.220008, 0.119985, -0.120161, -0.13099, -0.062036, -0.059136, 0.065586, 0.071914, -0.246948, 0.565511, -0.661457, -0.221652, -0.304814, 0.079788, 0.071048, -0.191624, -0.188673, -0.193002, -0.190042, -0.15811, -0.065975, -0.174279, 0.143123, 0.126648, 0.126182, 0.131521, 0.129363, 0.317977, 0.129369, 0.110722, 0.123303, 0.120293, 0.101743, 0.10379, 0.111007, 0.09941, 0.12077, 0.105872, 0.106526, 0.104024, 0.102093, 0.100533, 0.112424, 0.100493, 0.103124, 0.118774, 0.118224, 0.136616]"
Cc1cnc(C[NH2+]C(C)(CO)c2cccc(C(F)(F)F)c2)o1,"[-0.41205, 0.261591, -0.139369, -0.467111, 0.382594, -0.113268, -0.25115, 0.227191, -0.436161, 0.025488, -0.562263, 0.027193, -0.12646, -0.073293, -0.093126, -0.135865, 0.767659, -0.257456, -0.253128, -0.260009, -0.119207, -0.220237, 0.151034, 0.142091, 0.14288, 0.156305, 0.168038, 0.178226, 0.338756, 0.368111, 0.148197, 0.161885, 0.14557, 0.096285, 0.094324, 0.430398, 0.132223, 0.1179, 0.127414, 0.128799]"
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)[nH]1,"[-0.391035, 0.229637, -0.347517, -0.172914, 0.001551, -0.548915, 0.717032, -0.236312, -0.236312, -0.236312, 0.717032, -0.236312, -0.236312, -0.236312, 0.21537, -0.406578, -0.326676, 0.125729, 0.125729, 0.125729, 0.13968, 0.441477, 0.132974, 0.132974, 0.132974, 0.373615]"
CC[NH+]=C(N)N[C@@H]1CC[N@@H+](Cc2ccccc2)CC1,"[-0.354591, 0.087371, -0.416009, 0.615663, -0.694868, -0.456952, 0.165103, -0.217439, -0.032852, -0.014271, -0.097813, 0.059664, -0.145842, -0.092205, -0.096174, -0.092205, -0.145842, -0.032852, -0.217439, 0.11898, 0.11898, 0.11898, 0.070956, 0.070956, 0.358504, 0.403382, 0.403382, 0.357214, 0.058132, 0.114388, 0.114388, 0.120561, 0.120561, 0.317834, 0.132118, 0.132118, 0.123906, 0.110919, 0.108569, 0.110919, 0.123906, 0.120561, 0.120561, 0.114388, 0.114388]"
COc1ccc(C2(O)NC(=O)c3c2c(C#N)c(N)[nH]c3=O)cc1,"[-0.127557, -0.247633, 0.26909, -0.222191, -0.087637, -0.078176, 0.424996, -0.61943, -0.506007, 0.613125, -0.68523, -0.323311, 0.051524, -0.206802, 0.335628, -0.519794, 0.491693, -0.62581, -0.407689, 0.600795, -0.669865, -0.087637, -0.222191, 0.106923, 0.106923, 0.106923, 0.133389, 0.118425, 0.433959, 0.38083, 0.40916, 0.40916, 0.392601, 0.118425, 0.133389]"
CCC(C)(CCO)[NH2+]CC(=O)N(C)C1CCCc2ccccc21,"[-0.319024, -0.17208, 0.300144, -0.432584, -0.256336, 0.144515, -0.639424, -0.236217, -0.145555, 0.508707, -0.645808, -0.140909, -0.236944, 0.08995, -0.180169, -0.117075, -0.166639, 0.074544, -0.160873, -0.099585, -0.110265, -0.135185, -0.014243, 0.10802, 0.10802, 0.10802, 0.099165, 0.099165, 0.139274, 0.139274, 0.139274, 0.108881, 0.108881, 0.048792, 0.048792, 0.438966, 0.354353, 0.354353, 0.155335, 0.155335, 0.124718, 0.124718, 0.124718, 0.068789, 0.088439, 0.088439, 0.078705, 0.078705, 0.086121, 0.086121, 0.110457, 0.1032, 0.106183, 0.107841]"
Ic1ccc(I)nc1,"[-0.077778, 0.010197, -0.044963, -0.138981, 0.212235, -0.106591, -0.368093, 0.086498, 0.151111, 0.156709, 0.119656]"
Cc1cc2c(cc1C)N(C(C)C[NH3+])C(C)(C(C)C)C(=O)N2,"[-0.362058, 0.083583, -0.255414, 0.129816, 0.087449, -0.25679, 0.09501, -0.359758, -0.234509, 0.145887, -0.40268, -0.003898, -0.434998, 0.121998, -0.394128, 0.055204, -0.356101, -0.356101, 0.520848, -0.671553, -0.389496, 0.114155, 0.114155, 0.114155, 0.131825, 0.12316, 0.114155, 0.114155, 0.114155, 0.090273, 0.122283, 0.122283, 0.122283, 0.100593, 0.100593, 0.394608, 0.394608, 0.394608, 0.128214, 0.128214, 0.128214, 0.052252, 0.108059, 0.108059, 0.108059, 0.108059, 0.108059, 0.108059, 0.370401]"
s1c(-c2csc(C(=[NH2+])N)c2)nc(-c2ccccc2)c1,"[0.080636, 0.160863, 0.032492, -0.194475, 0.16326, -0.133625, 0.567465, -0.624885, -0.622681, -0.150445, -0.412284, 0.17902, 0.042967, -0.138547, -0.094238, -0.101651, -0.097822, -0.130637, -0.268699, 0.181658, 0.415153, 0.411894, 0.425325, 0.406613, 0.165579, 0.11505, 0.107712, 0.106655, 0.110738, 0.102984, 0.193925]"
S=C(NCc1cc2c(cc1)OCO2)c1ncccc1,"[-0.65509, 0.289139, -0.234385, -0.018861, 0.057378, -0.247521, 0.162712, 0.158239, -0.19871, -0.154426, -0.278474, 0.223028, -0.277491, 0.176561, -0.427309, 0.112318, -0.136217, -0.019107, -0.161341, 0.336087, 0.094089, 0.090703, 0.155318, 0.143728, 0.120051, 0.091711, 0.09052, 0.102967, 0.131925, 0.123594, 0.148864]"
Clc1cnc(C(=O)Nc2cc3c(cc2)CC[C@]32N=C(N)OC2)cc1,"[-0.112802, 0.107959, 0.046679, -0.366158, 0.10931, 0.527463, -0.625915, -0.405912, 0.237391, -0.229912, -0.014593, 0.064483, -0.137043, -0.195386, -0.156986, -0.186189, 0.246369, -0.755474, 0.645485, -0.72517, -0.335264, -0.00032, -0.126699, -0.087489, 0.122363, 0.367048, 0.140179, 0.115204, 0.124409, 0.08707, 0.08707, 0.087076, 0.087076, 0.392506, 0.392506, 0.087499, 0.087499, 0.145929, 0.15274]"
[O-]C(=O)[C@@H](C[C@]1(C)OO[C@H](CC(=O)OC)[C@H](CC)C1)CC,"[-0.86201, 0.714218, -0.829466, -0.107358, -0.243369, 0.326112, -0.423019, -0.214091, -0.19514, 0.153873, -0.366573, 0.671859, -0.618785, -0.262933, -0.127604, -0.020837, -0.099924, -0.323694, -0.258018, -0.090741, -0.32145, 0.070802, 0.089533, 0.099824, 0.142567, 0.12831, 0.127335, 0.043433, 0.162276, 0.141739, 0.110425, 0.121402, 0.108521, 0.063844, 0.074442, 0.078639, 0.102763, 0.102433, 0.101872, 0.106986, 0.096447, 0.061937, 0.065816, 0.100881, 0.099625, 0.097104]"
CN(Cc1ccccc1)c1ncccc1C1=NCCCN1,"[-0.221584, -0.195898, -0.070017, 0.071428, -0.144229, -0.088626, -0.102044, -0.088874, -0.141856, 0.295119, -0.470442, 0.126295, -0.16274, -0.043299, -0.130935, 0.386506, -0.593823, 0.047386, -0.185447, 0.03595, -0.403352, 0.10289, 0.10289, 0.10289, 0.087666, 0.087666, 0.113006, 0.111195, 0.110807, 0.111195, 0.113006, 0.09236, 0.127254, 0.125935, 0.067683, 0.067683, 0.091675, 0.091675, 0.068135, 0.068135, 0.236735]"
CC1C[NH2+]CC(C)N1c1cc(Cl)ccc1Cl,"[-0.381285, 0.130756, -0.056145, -0.170937, -0.056145, 0.130756, -0.381285, -0.303702, 0.144209, -0.21962, 0.163275, -0.139615, -0.148926, -0.128323, 0.062832, -0.092938, 0.122724, 0.122724, 0.122724, 0.039829, 0.115451, 0.115451, 0.364743, 0.364743, 0.115451, 0.115451, 0.039829, 0.122724, 0.122724, 0.122724, 0.148765, 0.147771, 0.143259]"
COC(=O)c1c(I)cnn1CCF,"[-0.11768, -0.240404, 0.586633, -0.576944, -0.0805, -0.06315, -0.02212, -0.045835, -0.29086, 0.201731, -0.105217, 0.094215, -0.19529, 0.114026, 0.114026, 0.114026, 0.159246, 0.111336, 0.111336, 0.065713, 0.065713]"
C[S@](=NS(=O)(=O)c1ccccc1)c1ccccc1,"[-0.449947, 0.606644, -0.754145, 1.231647, -0.728197, -0.728197, -0.103133, -0.078068, -0.086581, -0.063853, -0.086581, -0.078068, -0.030416, -0.104347, -0.081578, -0.068144, -0.081578, -0.104347, 0.184863, 0.184863, 0.184863, 0.124803, 0.124426, 0.120499, 0.124426, 0.124803, 0.128856, 0.120662, 0.116309, 0.120662, 0.128856]"
O=C([O-])C1Nc2c(I)cccc2C2C=CCC12,"[-0.787117, 0.685347, -0.816098, 0.013096, -0.438216, 0.160834, -0.04877, -0.091151, -0.127149, -0.122589, -0.134781, -0.004633, -0.008726, -0.171657, -0.116566, -0.150452, -0.023856, 0.066861, 0.242472, 0.120172, 0.109926, 0.113882, 0.075234, 0.110061, 0.111851, 0.085044, 0.085044, 0.061936]"
COc1cc2c(C(=O)[O-])c(C)n(C)c2c2ccccc12,"[-0.129903, -0.22706, 0.195553, -0.290658, 0.019294, -0.302902, 0.712358, -0.824219, -0.842012, 0.200044, -0.397274, 0.005515, -0.219325, 0.006511, 0.025144, -0.149887, -0.102437, -0.117951, -0.127301, -0.0416, 0.102714, 0.110517, 0.101882, 0.117447, 0.14079, 0.127587, 0.127082, 0.118975, 0.127562, 0.117413, 0.099854, 0.107363, 0.107748, 0.101177]"
O=C(COC(=O)C1CC1)c1cnc(N2CCCCC2)s1,"[-0.597099, 0.451653, -0.055072, -0.28371, 0.642739, -0.619668, -0.170506, -0.199292, -0.199292, -0.212704, 0.107514, -0.491823, 0.290814, -0.077445, -0.015383, -0.142982, -0.123287, -0.142982, -0.015383, -0.002309, 0.123912, 0.123912, 0.128396, 0.125347, 0.125347, 0.125347, 0.125347, 0.139848, 0.084864, 0.084864, 0.08809, 0.08809, 0.073472, 0.073472, 0.08809, 0.08809, 0.084864, 0.084864]"
OC(CNc1cc(F)cc(F)c1F)c1cccs1,"[-0.616747, 0.214079, -0.044481, -0.375651, 0.185581, -0.365981, 0.332775, -0.161878, -0.401534, 0.220605, -0.137908, 0.028723, -0.121347, -0.051954, -0.171061, -0.119089, -0.194678, 0.050654, 0.441072, 0.06219, 0.081023, 0.081023, 0.293774, 0.158896, 0.185168, 0.137777, 0.126828, 0.162143]"
N#CC(c1ccccc1)(C(C)C)CCC[NH+]1CC[NH2+]CC1,"[-0.518902, 0.338071, 0.02987, 0.05476, -0.13942, -0.088082, -0.107247, -0.084872, -0.153756, 0.084085, -0.370573, -0.369114, -0.167452, -0.16591, -0.03592, -0.015525, -0.082311, -0.041363, -0.193267, -0.041649, -0.085965, 0.111425, 0.110408, 0.105759, 0.108529, 0.111114, 0.069182, 0.11139, 0.105197, 0.118775, 0.121285, 0.114355, 0.109242, 0.102799, 0.097867, 0.099625, 0.095186, 0.114076, 0.124913, 0.334624, 0.151328, 0.141487, 0.136295, 0.13695, 0.391236, 0.364889, 0.134926, 0.135641, 0.147899, 0.148139]"
COC(=O)C(C)N(c1cc(C)cc(C)c1)S(C)(=O)=O,"[-0.130518, -0.223027, 0.592366, -0.607226, 0.064806, -0.381888, -0.383107, 0.182867, -0.239077, 0.178124, -0.374084, -0.226945, 0.178124, -0.374084, -0.239077, 1.273821, -0.557044, -0.650999, -0.650999, 0.115873, 0.115873, 0.115873, 0.100569, 0.126005, 0.126005, 0.126005, 0.125667, 0.120016, 0.120016, 0.120016, 0.115679, 0.120016, 0.120016, 0.120016, 0.125667, 0.218217, 0.218217, 0.218217]"
Cc1noc(COCC(=O)OC2CC3CC(C2C)C3(C)C)n1,"[-0.420978, 0.441638, -0.355594, -0.084134, 0.422518, -0.046778, -0.275791, -0.107888, 0.635906, -0.589894, -0.328655, 0.189949, -0.210846, -0.020912, -0.225219, -0.057574, 0.002321, -0.366155, 0.174735, -0.383754, -0.378477, -0.551693, 0.158205, 0.158205, 0.158205, 0.125068, 0.125068, 0.12689, 0.12689, 0.052465, 0.090502, 0.090502, 0.062386, 0.085717, 0.085717, 0.067168, 0.064749, 0.105605, 0.105605, 0.105605, 0.10712, 0.10712, 0.10712, 0.10712, 0.10712, 0.10712]"
CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)C1c1ccccc1,"[-0.365439, 0.122343, -0.277375, 0.638698, -0.584855, -0.302442, 0.395622, -0.416441, 0.39885, -0.558131, -0.156353, 0.195695, -0.17438, -0.080166, -0.100867, -0.080166, -0.17438, 0.068932, 0.041464, -0.136696, -0.085519, -0.10075, -0.085519, -0.136696, 0.12034, 0.12034, 0.12034, 0.07681, 0.07681, 0.187068, 0.120312, 0.115737, 0.112474, 0.115737, 0.120312, 0.105539, 0.117935, 0.109687, 0.107509, 0.109687, 0.117935]"
COC1=NC(C(C)C)C(OC)=NC1Cc1cc(F)ccc1F,"[-0.124891, -0.228856, 0.381462, -0.523076, 0.033841, 0.098211, -0.362815, -0.362815, 0.396192, -0.222426, -0.129927, -0.54618, 0.082886, -0.190798, 0.017464, -0.269451, 0.282861, -0.171966, -0.212072, -0.194272, 0.218204, -0.144519, 0.105852, 0.105852, 0.105852, 0.087143, 0.053785, 0.106311, 0.106311, 0.106311, 0.106311, 0.106311, 0.106311, 0.105852, 0.105852, 0.105852, 0.089362, 0.105233, 0.105233, 0.159895, 0.14825, 0.151065]"
CC1=NC(Nc2cc(C)on2)(C(F)(F)F)C(=O)C1C#N,"[-0.427512, 0.400907, -0.47315, 0.086067, -0.418709, 0.35997, -0.406072, 0.327071, -0.416806, -0.106859, -0.337849, 0.711154, -0.227309, -0.227309, -0.227309, 0.421122, -0.390289, -0.247904, 0.368065, -0.487766, 0.161833, 0.161833, 0.161833, 0.361791, 0.204495, 0.149619, 0.149619, 0.149619, 0.219842]"
CC1CC(c2cccnc2)C(C[NH3+])c2nc(CC[NH+](C)C)nn21,"[-0.381727, 0.156769, -0.225577, -0.037639, 0.030601, -0.085332, -0.130907, 0.093717, -0.425932, 0.057656, -0.120411, 0.032089, -0.43701, 0.272549, -0.587754, 0.367761, -0.238889, -0.031733, 0.081473, -0.247546, -0.247546, -0.412671, 0.075574, 0.124096, 0.124096, 0.124096, 0.065822, 0.111029, 0.111029, 0.105468, 0.113507, 0.129334, 0.092121, 0.101368, 0.132119, 0.109341, 0.109341, 0.397047, 0.397047, 0.397047, 0.134114, 0.134114, 0.110447, 0.110447, 0.336318, 0.145523, 0.145523, 0.145523, 0.145523, 0.145523, 0.145523]"
[NH3+]C(C(=O)[O-])c1cccc(F)c1N1CC[NH2+]CC1,"[-0.439825, 0.018182, 0.676688, -0.795586, -0.770725, 0.006837, -0.150858, -0.059818, -0.219168, 0.224329, -0.143215, 0.002977, -0.214043, -0.053357, -0.027144, -0.181716, -0.024638, -0.076264, 0.376813, 0.376813, 0.376813, 0.122241, 0.118119, 0.123279, 0.153939, 0.092336, 0.092336, 0.117183, 0.117183, 0.370625, 0.370625, 0.117183, 0.117183, 0.092336, 0.092336]"
CCOC(=O)c1cn(N)c(C(=O)OCC)c1CC,"[-0.364341, 0.124111, -0.298532, 0.621858, -0.630702, -0.239948, -0.079541, 0.250606, -0.616518, -0.168589, 0.572999, -0.618664, -0.250686, 0.121976, -0.360973, 0.080605, -0.10893, -0.319443, 0.116485, 0.11557, 0.120227, 0.067823, 0.065743, 0.164259, 0.31966, 0.357517, 0.066521, 0.070615, 0.118788, 0.118999, 0.1188, 0.081815, 0.079297, 0.103882, 0.101628, 0.097081]"
COc1ccc2c(Cl)c(C(C)C(=O)[O-])cnc2c1,"[-0.132815, -0.227966, 0.280444, -0.207183, -0.089562, -0.047137, 0.093903, -0.053342, -0.017138, -0.090258, -0.337568, 0.693906, -0.849032, -0.810505, 0.090666, -0.463712, 0.239852, -0.309933, 0.108036, 0.108036, 0.108036, 0.140474, 0.109482, 0.102031, 0.104754, 0.104754, 0.104754, 0.102994, 0.144028]"
O=C(NCc1ccoc1)c1ccc(S(=O)(=O)NCC(F)F)cc1,"[-0.67149, 0.547312, -0.396784, 0.019291, -0.008921, -0.257077, 0.019994, -0.14924, -0.048866, -0.015825, -0.100412, -0.069307, -0.121551, 1.200991, -0.635351, -0.635351, -0.52726, -0.102255, 0.430671, -0.238797, -0.238797, -0.069307, -0.100412, 0.361239, 0.091822, 0.091822, 0.150426, 0.128833, 0.142192, 0.137661, 0.133752, 0.370384, 0.120888, 0.120888, 0.047423, 0.133752, 0.137661]"
CCOC(=O)C1=C(C)N=C(c2nc(C)nn2-c2ccccn2)C1C,"[-0.364176, 0.121956, -0.277706, 0.614889, -0.630337, -0.221714, 0.317105, -0.407861, -0.404708, 0.194398, 0.233092, -0.524641, 0.432275, -0.42211, -0.418612, 0.071371, 0.2892, -0.190044, -0.000989, -0.137844, 0.127047, -0.445281, -0.004462, -0.34435, 0.118865, 0.118865, 0.118865, 0.070443, 0.070443, 0.141738, 0.141738, 0.141738, 0.151561, 0.151561, 0.151561, 0.153653, 0.128254, 0.136373, 0.104653, 0.125979, 0.122402, 0.122402, 0.122402]"
O=C1C(=C(C)C)C[C@H]2[C@@](O)(C(C)=C1)CC[C@@]2(O)C,"[-0.607444, 0.486837, -0.146661, 0.257699, -0.383474, -0.387524, -0.175746, -0.125936, 0.295549, -0.631629, 0.122041, -0.37488, -0.308488, -0.213338, -0.220816, 0.39262, -0.673383, -0.437924, 0.125572, 0.125572, 0.125572, 0.125572, 0.125572, 0.125572, 0.084833, 0.084833, 0.089555, 0.430012, 0.126387, 0.126387, 0.126387, 0.141941, 0.09238, 0.09238, 0.089273, 0.089273, 0.432193, 0.12441, 0.12441, 0.12441]"
Brc1c(NC(=O)C)sc2c1CC[NH2+]C2,"[-0.046789, -0.067923, 0.111453, -0.401565, 0.683899, -0.70149, -0.49891, 0.030654, -0.052575, 0.009828, -0.178052, 0.004913, -0.183491, -0.021671, 0.371164, 0.166806, 0.169006, 0.152243, 0.106643, 0.10971, 0.112478, 0.113906, 0.37447, 0.371424, 0.131969, 0.131899]"
CC(C(=O)N1CC[NH2+]CC1)n1cc(N2CCCCCC2)ccc1=O,"[-0.375886, 0.047138, 0.478721, -0.613823, -0.161305, -0.07192, -0.037409, -0.188318, -0.037409, -0.07192, -0.081281, -0.055739, 0.090271, -0.281697, -0.01601, -0.140258, -0.124965, -0.124965, -0.140258, -0.01601, -0.076604, -0.25925, 0.502018, -0.685322, 0.127554, 0.127554, 0.127554, 0.137224, 0.114806, 0.114806, 0.120388, 0.120388, 0.374099, 0.374099, 0.120388, 0.120388, 0.114806, 0.114806, 0.149843, 0.058375, 0.058375, 0.077812, 0.077812, 0.066258, 0.066258, 0.066258, 0.066258, 0.077812, 0.077812, 0.058375, 0.058375, 0.13096, 0.142757]"
CN(C1=Nc2c(nc(N)[nH]c2=O)NC1)c1ccc(C(=O)[O-])cc1,"[-0.211051, -0.203671, 0.308615, -0.439561, -0.172431, 0.385592, -0.696817, 0.638918, -0.69304, -0.481765, 0.521756, -0.741739, -0.319873, -0.047806, 0.171973, -0.1724, -0.095501, -0.063796, 0.710737, -0.830799, -0.831141, -0.095501, -0.1724, 0.105566, 0.105566, 0.105566, 0.398377, 0.398377, 0.397305, 0.354486, 0.087849, 0.087849, 0.13052, 0.114862, 0.114862, 0.13052]"
CC(C)Oc1cccc(F)c1-c1csc(C(N)=O)c1,"[-0.41439, 0.313767, -0.41439, -0.328555, 0.262651, -0.243947, -0.036528, -0.267731, 0.270668, -0.152369, -0.170224, 0.089174, -0.205502, 0.120689, -0.160089, 0.63066, -0.682451, -0.723209, -0.143037, 0.124362, 0.124362, 0.124362, 0.039314, 0.124362, 0.124362, 0.124362, 0.127537, 0.114001, 0.145536, 0.171611, 0.38563, 0.38563, 0.139382]"
CN(C)C(=[NH2+])c1nn[nH]c1SCc1ccc(Cl)c(Cl)c1,"[-0.238356, 0.008101, -0.238356, 0.408987, -0.588987, -0.016105, -0.262983, -0.095121, -0.121171, 0.093419, -0.052807, -0.191318, 0.116207, -0.132835, -0.130313, 0.076985, -0.107955, 0.084399, -0.095093, -0.206504, 0.131232, 0.131232, 0.131232, 0.131232, 0.131232, 0.131232, 0.392497, 0.392497, 0.391767, 0.148171, 0.148171, 0.132877, 0.143837, 0.152605]"
O=C(Nc1ncc(Cc2cc(F)cc(F)c2)s1)c1ccc(=O)[nH]c1,"[-0.601413, 0.561572, -0.402058, 0.342473, -0.489857, -0.021077, 0.003683, -0.190601, 0.18348, -0.32556, 0.345419, -0.164736, -0.388828, 0.345419, -0.164736, -0.32556, 0.004065, -0.169229, -0.008396, -0.277302, 0.57077, -0.722595, -0.295109, 0.115352, 0.378196, 0.125951, 0.117316, 0.117316, 0.151809, 0.188132, 0.151809, 0.148474, 0.152755, 0.399053, 0.144013]"
CC(O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)O,"[-0.420887, 0.2935, -0.65998, -0.049409, -0.393318, 0.460185, -0.600355, 0.291576, -0.202109, 0.540764, -0.64119, -0.475817, 0.656781, -0.696216, -0.115247, -0.2025, -0.06197, -0.117038, 0.29628, -0.414189, -0.632594, 0.132926, 0.12001, 0.122921, 0.046684, 0.439215, 0.077172, 0.078204, 0.317602, 0.398146, 0.122913, 0.123934, 0.130924, 0.127532, 0.111192, 0.046219, 0.122085, 0.122252, 0.120899, 0.382903]"
Nc1ccc2c(=O)cc(O)n(CC(O)CO)c2c1,"[-0.667029, 0.350637, -0.255709, -0.060101, -0.18318, 0.457536, -0.731636, -0.509647, 0.463455, -0.498789, -0.134534, -0.092899, 0.205943, -0.630051, 0.041985, -0.614244, 0.203099, -0.36217, 0.371217, 0.371217, 0.131508, 0.103749, 0.173812, 0.480379, 0.1075, 0.1075, 0.036067, 0.419385, 0.065074, 0.065074, 0.442471, 0.142381]"
O=C1OC(C(Cl)(Cl)Cl)OC2=C1CCC2,"[-0.594812, 0.636072, -0.370403, 0.260427, 0.237345, -0.092565, -0.092565, -0.092565, -0.266169, 0.353888, -0.261086, -0.114507, -0.110245, -0.219344, 0.12892, 0.086977, 0.086977, 0.084955, 0.084955, 0.126872, 0.126872]"
COc1cc2c(cc1OC)C1(CC2)CN(CC[NH3+])C(=O)O1,"[-0.129811, -0.190297, 0.158391, -0.275187, 0.09441, -0.070965, -0.219602, 0.135826, -0.264171, -0.129811, 0.289772, -0.209349, -0.151598, -0.119571, -0.196181, -0.059941, 0.01949, -0.440114, 0.686368, -0.688002, -0.374208, 0.102692, 0.102692, 0.102692, 0.135529, 0.135987, 0.102692, 0.102692, 0.102692, 0.104905, 0.104905, 0.09159, 0.09159, 0.109362, 0.109362, 0.110005, 0.110005, 0.102781, 0.102781, 0.403198, 0.403198, 0.403198]"
COc1ccc(F)c(-c2nc(COc3cccnc3N)c(C)o2)c1,"[-0.13255, -0.241715, 0.247612, -0.190802, -0.200148, 0.253208, -0.162596, -0.10481, 0.375336, -0.518792, 0.054539, 0.029194, -0.23062, 0.114609, -0.181349, -0.170144, 0.070231, -0.535331, 0.363545, -0.697208, 0.233321, -0.400758, -0.207812, -0.21739, 0.107541, 0.107541, 0.107541, 0.135615, 0.158499, 0.09533, 0.09533, 0.141759, 0.119584, 0.08466, 0.358624, 0.358624, 0.145806, 0.145806, 0.145806, 0.142365]"
O=C([O-])C(Sc1ccccc1)C(O)C1CCCC1,"[-0.796757, 0.691916, -0.764462, -0.196228, -0.173611, 0.071398, -0.130082, -0.087307, -0.096802, -0.087307, -0.130082, 0.204617, -0.640251, -0.031011, -0.143998, -0.115852, -0.115852, -0.143998, 0.121499, 0.113992, 0.111742, 0.107833, 0.111742, 0.113992, 0.047106, 0.371084, 0.062172, 0.068891, 0.068891, 0.062235, 0.062235, 0.062235, 0.062235, 0.068891, 0.068891]"
Cc1cc(-c2[nH]c(=O)[nH]c2-c2cc(C)sc2C)c(C)s1,"[-0.36009, 0.100113, -0.24538, -0.033645, 0.080243, -0.41987, 0.679454, -0.791282, -0.41987, 0.080243, -0.033645, -0.24538, 0.100113, -0.36009, -0.041278, 0.059195, -0.3566, 0.059195, -0.3566, -0.041278, 0.127119, 0.127119, 0.127119, 0.138862, 0.385151, 0.385151, 0.138862, 0.127119, 0.127119, 0.127119, 0.122617, 0.122617, 0.122617, 0.122617, 0.122617, 0.122617]"
Fc1c(C#CC[NH2+]C)c2c(cc1)NC(=O)/C2=C\c1[nH]ccc1OC,"[-0.159088, 0.228519, -0.023207, -0.092298, -0.108153, 0.022515, -0.129009, -0.213786, -0.043064, 0.1643, -0.161072, -0.238336, -0.427277, 0.532855, -0.634805, -0.148324, -0.081035, 0.0281, -0.246344, 0.072886, -0.37093, 0.191144, -0.183131, -0.128512, 0.147872, 0.141913, 0.357268, 0.361255, 0.135446, 0.141864, 0.139004, 0.137704, 0.149302, 0.393874, 0.107199, 0.312701, 0.138254, 0.157657, 0.107899, 0.114613, 0.104225]"
CC([NH3+])Cc1cn(C)c2cccc(Br)c12,"[-0.398146, 0.253615, -0.47843, -0.217911, -0.020202, -0.130901, 0.035637, -0.224935, 0.111919, -0.194219, -0.088315, -0.188639, 0.081936, -0.134415, -0.092211, 0.124527, 0.124527, 0.124527, 0.073566, 0.395994, 0.395994, 0.395994, 0.093842, 0.093842, 0.14325, 0.120057, 0.120057, 0.120057, 0.123167, 0.113714, 0.122101]"
Brc1ccc([C@@H]2[C@H]3C(=C)C[N@@H+]4[C@H]3CC[C@@H]4C2)cc1,"[-0.155431, 0.105501, -0.137332, -0.133149, 0.070871, -0.01728, -0.123369, 0.114289, -0.398416, -0.093747, -0.034144, 0.113726, -0.174863, -0.183315, 0.124173, -0.228692, -0.126739, -0.140736, 0.12874, 0.12728, 0.079807, 0.112617, 0.148901, 0.151934, 0.129082, 0.137762, 0.347459, 0.101069, 0.090371, 0.095816, 0.097358, 0.094551, 0.104498, 0.122429, 0.094627, 0.124387, 0.129963]"
Fc1cc2c(cc1)O[C@H](C(C)C)C[C@@]2(O)CC([O-])=O,"[-0.175787, 0.269499, -0.24564, -0.092286, 0.208346, -0.185911, -0.218029, -0.267295, 0.185082, 0.063411, -0.354432, -0.360659, -0.30257, 0.369053, -0.661112, -0.391681, 0.746717, -0.759741, -0.827236, 0.134839, 0.137145, 0.145152, 0.042458, 0.05765, 0.104571, 0.10732, 0.101463, 0.103506, 0.104538, 0.100967, 0.115836, 0.111119, 0.371536, 0.138772, 0.123401]"
CCOc1cccc(OC)c1-c1cc(C(N)=[NH2+])c(=O)[nH]n1,"[-0.361548, 0.120822, -0.24917, 0.251188, -0.280312, -0.028086, -0.2792, 0.254292, -0.215156, -0.12769, -0.232399, 0.200872, -0.082942, -0.154868, 0.562286, -0.626349, -0.617677, 0.513404, -0.648241, -0.157154, -0.215034, 0.115579, 0.115579, 0.115579, 0.06569, 0.06569, 0.12639, 0.113155, 0.127685, 0.106722, 0.106722, 0.106722, 0.182818, 0.413824, 0.413824, 0.410567, 0.410567, 0.375847]"
C1COC2(CCC3C2C2CCC4(OCCO4)C32)O1,"[0.048581, 0.048581, -0.394558, 0.445632, -0.251624, -0.156026, 0.015689, -0.177159, 0.015689, -0.156026, -0.251624, 0.445632, -0.394558, 0.048581, 0.048581, -0.394558, -0.177159, -0.394558, 0.074094, 0.074094, 0.074094, 0.074094, 0.103847, 0.103847, 0.077867, 0.077867, 0.067904, 0.087737, 0.067904, 0.077867, 0.077867, 0.103847, 0.103847, 0.074094, 0.074094, 0.074094, 0.074094, 0.087737]"
O=C(OCC)C1(C(=O)OCC)NN(C)c2ncccc2N1,"[-0.565872, 0.552468, -0.273475, 0.12348, -0.365124, 0.092771, 0.572904, -0.556443, -0.252681, 0.120232, -0.359289, -0.400023, -0.036632, -0.230037, 0.213171, -0.43991, 0.062836, -0.158626, -0.138436, 0.13275, -0.445766, 0.080761, 0.079447, 0.119811, 0.120084, 0.123482, 0.07995, 0.080867, 0.121723, 0.119715, 0.119161, 0.282952, 0.104801, 0.108207, 0.119629, 0.086341, 0.123977, 0.140784, 0.340006]"
NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,"[-0.829389, 1.31668, -0.694163, -0.703915, -0.20795, -0.174452, -0.033742, -0.151294, 1.133524, -0.547953, -0.548021, -0.132216, -0.072249, -0.08426, -0.049928, -0.080371, -0.076325, -0.005861, 0.413606, 0.411697, 0.15423, 0.152645, 0.134744, 0.129922, 0.124531, 0.126049, 0.137445, 0.157012]"
CCOC(=O)C=C1C[N@H+](Cc2ccccc2)CCN1C,"[-0.365997, 0.133567, -0.338342, 0.634853, -0.671606, -0.514837, 0.248135, -0.125049, 0.009485, -0.100868, 0.059657, -0.150443, -0.091092, -0.097385, -0.091092, -0.150443, -0.074316, -0.067488, -0.01502, -0.225079, 0.116634, 0.116634, 0.116634, 0.062813, 0.062813, 0.157354, 0.159682, 0.159682, 0.317023, 0.142293, 0.142293, 0.127232, 0.110987, 0.111159, 0.110987, 0.127232, 0.136953, 0.136953, 0.114427, 0.114427, 0.116381, 0.116381, 0.116381]"
CCOC(=O)c1cnn(C2CCCN(C(=O)NCC3(CC)CC3)C2)c1,"[-0.361968, 0.127315, -0.283799, 0.618786, -0.643804, -0.20495, 0.014332, -0.364519, 0.164499, 0.077191, -0.179209, -0.1342, -0.018306, -0.251095, 0.642288, -0.720301, -0.464257, -0.004132, 0.126002, -0.114808, -0.323447, -0.263711, -0.265699, -0.066216, -0.049768, 0.115928, 0.116876, 0.118938, 0.066974, 0.0678, 0.144631, 0.098108, 0.090038, 0.089059, 0.085663, 0.09454, 0.0673, 0.09862, 0.327164, 0.067667, 0.066123, 0.069788, 0.070712, 0.100465, 0.100682, 0.103354, 0.114829, 0.117899, 0.113475, 0.113989, 0.065053, 0.088541, 0.169557]"
CC(=O)NC(C)(C(=O)N1CCCC(n2ccnc2C(C)C)C1)C1CC1,"[-0.486579, 0.679906, -0.755486, -0.454664, 0.20983, -0.419153, 0.449077, -0.637446, -0.11617, -0.032947, -0.138209, -0.189473, 0.102371, -0.043726, -0.132826, -0.062765, -0.555753, 0.26719, 0.041674, -0.349506, -0.349506, -0.090532, -0.090928, -0.228685, -0.228685, 0.159908, 0.159908, 0.159908, 0.323159, 0.139166, 0.139166, 0.139166, 0.080785, 0.080785, 0.093972, 0.093972, 0.09336, 0.09336, 0.096622, 0.14794, 0.125063, 0.063065, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.094698, 0.094698, 0.100565, 0.118297, 0.118297, 0.118297, 0.118297]"
Cc1n[nH]c(=O)c2nn(-c3cccc(F)c3)c(C)c12,"[-0.406965, 0.282577, -0.322723, -0.203092, 0.508673, -0.691114, 0.033723, -0.35638, 0.122723, 0.168195, -0.190322, -0.039083, -0.231578, 0.319955, -0.159781, -0.295367, 0.207199, -0.407844, -0.165292, 0.137876, 0.137876, 0.137876, 0.370882, 0.142885, 0.12687, 0.156914, 0.167991, 0.149109, 0.149109, 0.149109]"
CCc1ccc(C([NH2+]Cc2cccs2)C(N)=O)s1,"[-0.321244, -0.106715, 0.058259, -0.186873, -0.155503, -0.054247, -0.024413, -0.206516, -0.041146, -0.01351, -0.163325, -0.119192, -0.185743, 0.060468, 0.617127, -0.671978, -0.667757, 0.025157, 0.104424, 0.104424, 0.104424, 0.092953, 0.092953, 0.137383, 0.149497, 0.174345, 0.348908, 0.348908, 0.133253, 0.133253, 0.147176, 0.1339, 0.165268, 0.393041, 0.393041]"
COc1cc(C(F)(F)F)cc(C(F)(F)F)c1N,"[-0.137139, -0.201734, 0.151721, -0.211177, -0.166377, 0.769527, -0.261457, -0.261457, -0.261457, -0.099729, -0.279272, 0.786691, -0.259548, -0.259548, -0.259548, 0.242064, -0.627644, 0.109097, 0.109097, 0.109097, 0.141262, 0.128728, 0.369401, 0.369401]"
Cc1c(C([NH3+])C2CCCCC2)oc2ccc(Br)cc12,"[-0.342137, 0.00839, 0.091305, 0.09859, -0.453596, -0.028212, -0.161436, -0.119046, -0.124526, -0.119046, -0.161436, -0.209564, 0.199553, -0.174127, -0.140049, 0.098107, -0.151758, -0.167234, -0.039689, 0.126881, 0.126881, 0.126881, 0.118023, 0.395935, 0.395935, 0.395935, 0.070835, 0.07743, 0.07743, 0.068985, 0.068985, 0.066268, 0.066268, 0.068985, 0.068985, 0.07743, 0.07743, 0.150629, 0.131836, 0.137943]"
CC1CC(C)C[NH+](Cc2noc3ccc(C(=O)[O-])cc23)C1,"[-0.360604, 0.062763, -0.202112, 0.062763, -0.360604, -0.085101, 0.012523, -0.116453, 0.164458, -0.272652, -0.07963, 0.214198, -0.190086, -0.059661, -0.070699, 0.691237, -0.824016, -0.818313, -0.095106, -0.087689, -0.085101, 0.110267, 0.110267, 0.110267, 0.058901, 0.089377, 0.089377, 0.058901, 0.110267, 0.110267, 0.110267, 0.12054, 0.12054, 0.31622, 0.168832, 0.168832, 0.157276, 0.114904, 0.133501, 0.12054, 0.12054]"
N#Cc1cccc(C(F)(F)F)c1Br,"[-0.473859, 0.311659, 0.000138, -0.063621, -0.077943, -0.042537, -0.168481, 0.773309, -0.250841, -0.250841, -0.250841, 0.086463, -0.046921, 0.161117, 0.14205, 0.151149]"
CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1,"[-0.323691, -0.092294, 0.045219, -0.541412, 1.191366, -0.642342, -0.642342, 0.001084, -0.133437, -0.180854, 0.187202, 0.15316, -0.214912, 0.015033, 0.748552, -0.235559, -0.235559, -0.235559, -0.019357, -0.249211, -0.140453, 0.102739, 0.102739, 0.102739, 0.079183, 0.079183, 0.064532, 0.064532, 0.364697, 0.181027, 0.190047, 0.213944]"
COc1cc(OC)c2c(c1)C1(CCCCC1)CNC2=O,"[-0.131253, -0.22545, 0.310747, -0.365645, 0.295281, -0.286264, -0.116439, -0.239378, 0.094696, -0.290192, 0.080875, -0.17348, -0.1162, -0.124459, -0.1162, -0.17348, -0.026706, -0.401347, 0.564798, -0.711097, 0.110355, 0.110355, 0.110355, 0.158887, 0.098669, 0.098669, 0.098669, 0.133623, 0.080542, 0.080542, 0.068257, 0.068257, 0.064753, 0.064753, 0.068257, 0.068257, 0.080542, 0.080542, 0.077421, 0.077421, 0.352069]"
CCCCNC(=O)n1c(=O)[nH]c2cc(Cl)ccc12,"[-0.328504, -0.066433, -0.15738, 0.045179, -0.423205, 0.691324, -0.67966, -0.286307, 0.672528, -0.684912, -0.41169, 0.188344, -0.253766, 0.155899, -0.152139, -0.17853, -0.146213, 0.089601, 0.10102, 0.095545, 0.100554, 0.066394, 0.063361, 0.080072, 0.085388, 0.068236, 0.075828, 0.341171, 0.405995, 0.169186, 0.139423, 0.133693]"
CCC(C)[NH2+]C(c1nnco1)c1cccc(C)c1C,"[-0.320569, -0.144137, 0.19757, -0.405198, -0.265902, 0.021567, 0.332423, -0.312178, -0.311781, 0.217629, -0.165071, -0.041188, -0.153938, -0.085119, -0.147228, 0.109242, -0.372802, 0.072665, -0.385299, 0.11069, 0.108597, 0.104165, 0.094279, 0.096903, 0.074876, 0.13759, 0.134553, 0.141306, 0.343336, 0.369631, 0.135811, 0.190761, 0.124453, 0.112575, 0.114429, 0.122383, 0.12158, 0.12329, 0.130269, 0.134769, 0.133069]"
O=C(N1CCC(O)CC1)C1(Cc2ccccc2)CC2CCC1C2,"[-0.650025, 0.480006, -0.173758, -0.017181, -0.215598, 0.277143, -0.674832, -0.22754, -0.01159, 0.020662, -0.222785, 0.122323, -0.148484, -0.093653, -0.116286, -0.095833, -0.155276, -0.216045, 0.033204, -0.159277, -0.161789, -0.013489, -0.20878, 0.072587, 0.080927, 0.090294, 0.104916, 0.026482, 0.442372, 0.087644, 0.101396, 0.080412, 0.084644, 0.093629, 0.089183, 0.107211, 0.105193, 0.106103, 0.105415, 0.111804, 0.083451, 0.080828, 0.058317, 0.069701, 0.071259, 0.073297, 0.076115, 0.060971, 0.089223, 0.075509]"
Cc1ncsc1CCS(=O)c1cc2c(cc1Cl)OCCO2,"[-0.382323, 0.225982, -0.448081, 0.020481, 0.044389, -0.055205, -0.122719, -0.25687, 0.603666, -0.713584, -0.121227, -0.193468, 0.150444, 0.181967, -0.255618, 0.140868, -0.105624, -0.241896, 0.013584, 0.014607, -0.256156, 0.130987, 0.130987, 0.130987, 0.162023, 0.107664, 0.107664, 0.129666, 0.129666, 0.15666, 0.172324, 0.099539, 0.099539, 0.099539, 0.099539]"
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]"
C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1N1CN=C2C(=O)N=C(N)N=C12,"[-0.321618, -0.073035, 0.068926, -0.322891, 0.054489, 0.146835, -0.605243, 0.103321, 0.062565, -0.622809, -0.356312, 0.228358, -0.170872, 0.073304, -0.300728, 0.072722, 0.57815, -0.676358, -0.716663, 0.666519, -0.601425, -0.589305, 0.351784, 0.139566, 0.139566, 0.102986, 0.076428, 0.076428, 0.094234, 0.085196, 0.441561, 0.068481, 0.068259, 0.068259, 0.432452, 0.074275, 0.139558, 0.139558, 0.401739, 0.401739]"
N#Cc1c(Cl)nsc1NC1COc2ccccc21,"[-0.53519, 0.357436, -0.231694, 0.299225, -0.059175, -0.475937, 0.180262, 0.197657, -0.309445, 0.108537, 0.00618, -0.285579, 0.230276, -0.222911, -0.074179, -0.137529, -0.10592, -0.07666, 0.354037, 0.109103, 0.094639, 0.094639, 0.138502, 0.11299, 0.105989, 0.124748]"
CCOCCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12,"[-0.367874, 0.116569, -0.344833, 0.080896, -0.303326, 0.563447, -0.645262, -0.207774, 0.140778, -0.195552, -0.092126, -0.125962, -0.138627, 0.03748, -0.211781, 0.138353, -0.116368, -0.040316, -0.279556, 0.163491, -0.200687, -0.124201, -0.147588, -0.146127, -0.049538, 0.113531, 0.113531, 0.113531, 0.050341, 0.050341, 0.056356, 0.056356, 0.135639, 0.135639, 0.120714, 0.110698, 0.106982, 0.117689, 0.107396, 0.107396, 0.071931, 0.123293, 0.361309, 0.124907, 0.104055, 0.103948, 0.110902]"
CC([NH3+])(CNc1ncc(C#N)cc1Cl)C1CC1,"[-0.434519, 0.307717, -0.506702, -0.072855, -0.332598, 0.347192, -0.416546, 0.098087, -0.040099, 0.335847, -0.545332, -0.111741, 0.007103, -0.080736, -0.107235, -0.229166, -0.229166, 0.145633, 0.145633, 0.145633, 0.402291, 0.402291, 0.402291, 0.096066, 0.096066, 0.291581, 0.118399, 0.174154, 0.108262, 0.120612, 0.120612, 0.120612, 0.120612]"
CCOC(=O)C1(C(F)(F)F)[NH2+]C(c2ccccc2)CO1,"[-0.361788, 0.118921, -0.240141, 0.532247, -0.488584, 0.085618, 0.681652, -0.217823, -0.217823, -0.217823, -0.278447, 0.106482, 0.023297, -0.141955, -0.08572, -0.087937, -0.08572, -0.141955, 0.003832, -0.255871, 0.122893, 0.122893, 0.122893, 0.089052, 0.089052, 0.379078, 0.379078, 0.140101, 0.124365, 0.112321, 0.113561, 0.112321, 0.124365, 0.118784, 0.118784]"
Cc1ccccc1C(=O)C=c1sc(=Cc2ccsc2)c(=O)n1C,"[-0.376377, 0.138569, -0.161998, -0.094852, -0.106183, -0.120354, -0.094024, 0.484654, -0.583455, -0.387321, 0.210152, 0.01972, -0.127462, -0.057551, 0.090637, -0.158529, -0.186405, 0.112265, -0.236906, 0.517826, -0.58334, -0.092603, -0.204214, 0.122093, 0.125205, 0.119167, 0.115025, 0.107969, 0.110309, 0.115629, 0.158084, 0.143561, 0.139598, 0.16955, 0.174894, 0.133221, 0.130997, 0.132449]"
S(=O)(=O)(c1ccc(OC)cc1)C[C@H](CS)C,"[1.145511, -0.678048, -0.683668, -0.168179, -0.054614, -0.204592, 0.294533, -0.221488, -0.132391, -0.231358, -0.041309, -0.357946, 0.125271, -0.122393, -0.318067, -0.372235, 0.129675, 0.146569, 0.11668, 0.108046, 0.107967, 0.150111, 0.132922, 0.162083, 0.168808, 0.061604, 0.105203, 0.106945, 0.186665, 0.111558, 0.110633, 0.115505]"
CC(c1ccccc1)n1c(O)cc(=O)c2cccnc12,"[-0.386932, 0.140335, 0.034083, -0.131597, -0.102307, -0.109386, -0.102307, -0.131597, -0.161648, 0.470533, -0.461234, -0.490326, 0.465656, -0.703829, -0.158465, -0.017688, -0.16809, 0.131324, -0.416487, 0.317089, 0.123153, 0.123153, 0.123153, 0.069652, 0.108936, 0.104855, 0.106059, 0.104855, 0.108936, 0.476831, 0.18167, 0.119503, 0.133442, 0.098676]"
CCOC(=O)CSc1nnc(-c2ccccc2)n1-n1cccc1,"[-0.366398, 0.125497, -0.287419, 0.672132, -0.597174, -0.31376, -0.000761, 0.20356, -0.350336, -0.370176, 0.251275, 0.003544, -0.114613, -0.090788, -0.083595, -0.090788, -0.114613, -0.023531, 0.101341, -0.119701, -0.173463, -0.173463, -0.119701, 0.119841, 0.119841, 0.119841, 0.073666, 0.073666, 0.179028, 0.179028, 0.119217, 0.116142, 0.113818, 0.116142, 0.119217, 0.15441, 0.137332, 0.137332, 0.15441]"
S(=O)(=O)(NC(=O)c1n(C)ccc1)c1ccc(C)cc1,"[1.237953, -0.633118, -0.636015, -0.583512, 0.574476, -0.632988, -0.074153, 0.10706, -0.235213, -0.062595, -0.210964, -0.190435, -0.145869, -0.059374, -0.15301, 0.204514, -0.388552, -0.150263, -0.057996, 0.366633, 0.119238, 0.129778, 0.1168, 0.138829, 0.137231, 0.153567, 0.135023, 0.134361, 0.129293, 0.128681, 0.135295, 0.134353, 0.130972]"
COC(=O)c1cc(OC)c2c(c1Br)OCO2,"[-0.125473, -0.241227, 0.618799, -0.602441, -0.096231, -0.24402, 0.181696, -0.20591, -0.138441, 0.060315, 0.129131, -0.034579, -0.070984, -0.251757, 0.232008, -0.239817, 0.115738, 0.115738, 0.115738, 0.150837, 0.114097, 0.114097, 0.114097, 0.094296, 0.094296]"
COc1cc(OC)c(OC)c2c1CCN(CC[NH3+])C2=O,"[-0.131908, -0.217354, 0.219879, -0.331784, 0.185248, -0.21598, -0.121612, 0.099796, -0.252308, -0.134667, -0.169487, -0.022842, -0.179339, -0.024684, -0.162284, -0.066862, 0.025448, -0.446422, 0.511674, -0.648753, 0.108392, 0.108392, 0.108392, 0.149876, 0.099652, 0.099652, 0.099652, 0.102879, 0.102879, 0.102879, 0.101417, 0.101417, 0.090269, 0.090269, 0.103609, 0.103609, 0.098812, 0.098812, 0.404461, 0.404461, 0.404461]"
OCC1OC(n2c(N3CCOCC3)nc3ccccc23)C(O)C1O,"[-0.63096, 0.055246, 0.121979, -0.357491, 0.242023, -0.197916, 0.423144, -0.231865, -0.064987, 0.044621, -0.347047, 0.044621, -0.064987, -0.614043, 0.161151, -0.172777, -0.118492, -0.110701, -0.174773, 0.098781, 0.138228, -0.597749, 0.121979, -0.61161, 0.442098, 0.070415, 0.070415, 0.069181, 0.069194, 0.085623, 0.085623, 0.075968, 0.075968, 0.075968, 0.075968, 0.085623, 0.085623, 0.123636, 0.106496, 0.107379, 0.107314, 0.079397, 0.446527, 0.069181, 0.436032]"
[NH2+]=C(Nc1cc(C[NH2+]Cc2cc(C(=N)C)ccc2)ccc1)C,"[-0.630176, 0.593182, -0.401264, 0.221719, -0.232991, 0.082182, -0.066593, -0.170424, -0.058384, 0.07028, -0.178382, 0.008212, 0.426978, -0.751159, -0.43562, -0.123792, -0.084906, -0.140446, -0.153777, -0.072615, -0.178787, -0.481112, 0.417191, 0.408634, 0.39671, 0.156277, 0.139017, 0.130555, 0.332821, 0.354157, 0.1321, 0.126984, 0.135221, 0.337358, 0.149869, 0.14095, 0.139698, 0.109497, 0.115777, 0.123648, 0.135237, 0.119495, 0.135636, 0.175962, 0.160949, 0.184132]"
CC(=O)N1CCc2c(n(C(C)=O)c3ccccc23)C1C,"[-0.483262, 0.599064, -0.71182, -0.179245, -0.020084, -0.154697, -0.044048, 0.06878, -0.159999, 0.632228, -0.492067, -0.582702, 0.122425, -0.190739, -0.099319, -0.11263, -0.13285, -0.024298, 0.122738, -0.382771, 0.155359, 0.155359, 0.155359, 0.078357, 0.078357, 0.104781, 0.104781, 0.168646, 0.168646, 0.168646, 0.126706, 0.109043, 0.104674, 0.116254, 0.068989, 0.120445, 0.120445, 0.120445]"
CC(NC(=O)c1ccnc(N(C)C)c1)c1ccc2c(c1)CCC(=O)N2,"[-0.38656, 0.186694, -0.419352, 0.565144, -0.682849, 0.033022, -0.222417, 0.122141, -0.477387, 0.347909, -0.103758, -0.226066, -0.216961, -0.271842, 0.027644, -0.137923, -0.192409, 0.173829, 0.01902, -0.197861, -0.137785, -0.267465, 0.622614, -0.718391, -0.414918, 0.121814, 0.116884, 0.122203, 0.064153, 0.344839, 0.131235, 0.089816, 0.111856, 0.120246, 0.098965, 0.093887, 0.093822, 0.112927, 0.140556, 0.122985, 0.131493, 0.119117, 0.10405, 0.092669, 0.132472, 0.126206, 0.383733]"
Cn1c(C(C#N)c2nc(C#N)c(C#N)nc2Cl)nc2ccccc12,"[-0.225814, -0.031002, 0.2766, -0.145138, 0.321422, -0.457386, 0.197912, -0.256884, 0.152771, 0.267206, -0.375116, 0.17782, 0.270253, -0.364945, -0.287832, 0.226851, -0.003551, -0.513798, 0.152986, -0.162184, -0.113968, -0.098134, -0.180008, 0.085777, 0.134677, 0.134677, 0.134677, 0.210016, 0.126185, 0.107677, 0.112122, 0.126133]"
P(=O)(OC)(OC)C[NH2+]C1(C([O-])=O)CCCCCCCCCCC1,"[1.217334, -0.777646, -0.388236, -0.096815, -0.388236, -0.096815, -0.317868, -0.194366, 0.119756, 0.604604, -0.685965, -0.7236, -0.187814, -0.117641, -0.128034, -0.122603, -0.123928, -0.123928, -0.123928, -0.122603, -0.128034, -0.117641, -0.187814, 0.11305, 0.11305, 0.11305, 0.11305, 0.11305, 0.11305, 0.159801, 0.159801, 0.323097, 0.323097, 0.092002, 0.092002, 0.075418, 0.075418, 0.065199, 0.065199, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.063725, 0.065199, 0.065199, 0.075418, 0.075418, 0.092002, 0.092002]"
CC(CO)(CO)[NH2+]C1c2ccccc2C2(CC[NH2+]CC2)C1O,"[-0.426641, 0.21754, 0.037442, -0.604552, 0.021604, -0.555887, -0.27841, 0.032423, -0.008883, -0.135828, -0.098248, -0.092365, -0.14311, 0.017098, 0.043625, -0.217316, 0.002209, -0.207657, 0.001016, -0.202297, 0.159099, -0.585161, 0.136702, 0.136851, 0.136534, 0.09315, 0.072016, 0.38748, 0.108051, 0.076039, 0.45843, 0.348621, 0.36057, 0.122442, 0.116998, 0.110992, 0.11074, 0.125351, 0.124234, 0.109468, 0.104762, 0.093607, 0.381602, 0.380405, 0.102966, 0.103003, 0.100373, 0.10671, 0.093024, 0.42318]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)CC1[NH2+]CCCC1,"[1.36095, -0.893033, -0.970238, -0.970824, -0.467815, 1.35311, -0.961047, -0.907267, -0.858284, -0.122858, 0.145936, -0.21891, 0.0047, -0.127534, -0.116174, -0.186958, 0.045975, 0.030936, 0.077541, 0.063083, 0.292226, 0.269118, 0.009954, 0.067335, -0.068635, 0.015549, -0.03359, 0.039153, 0.05563, 0.07197]"
CC(C)c1nc(N2CC[NH+](Cc3ccn(C(C)C)c3)CC2)no1,"[-0.355305, 0.031219, -0.355305, 0.41871, -0.566099, 0.437429, -0.17616, -0.040379, -0.064699, -0.00263, -0.070432, -0.030714, -0.283431, -0.114543, 0.011217, 0.21059, -0.390561, -0.390561, -0.136863, -0.064699, -0.040379, -0.455007, -0.083007, 0.117497, 0.117497, 0.117497, 0.097746, 0.117497, 0.117497, 0.117497, 0.101469, 0.101469, 0.133399, 0.133399, 0.318564, 0.129438, 0.129438, 0.140197, 0.129965, 0.064915, 0.118607, 0.118607, 0.118607, 0.118607, 0.118607, 0.118607, 0.145252, 0.133399, 0.133399, 0.101469, 0.101469]"
O=C1OC([NH2+]Cc2ccccc2F)c2ccccc21,"[-0.552648, 0.606253, -0.330234, 0.261985, -0.23979, -0.040237, -0.054174, -0.11901, -0.11735, -0.058366, -0.231136, 0.246287, -0.152729, -0.002714, -0.117896, -0.047441, -0.088044, -0.054561, -0.11142, 0.145673, 0.360531, 0.360531, 0.13689, 0.13689, 0.132752, 0.115457, 0.119801, 0.153332, 0.149245, 0.128912, 0.127618, 0.13559]"
CC(C)(C)c1nc2cc(Cl)cnc2n1C(C)(C)C(=O)[O-],"[-0.381206, 0.207032, -0.381206, -0.381206, 0.307553, -0.532114, 0.128919, -0.175987, 0.095237, -0.133733, 0.01573, -0.362167, 0.23542, -0.157307, 0.199519, -0.397344, -0.397344, 0.648477, -0.796736, -0.805024, 0.114096, 0.114096, 0.114096, 0.114096, 0.114096, 0.114096, 0.114096, 0.114096, 0.114096, 0.161164, 0.110815, 0.12744, 0.12744, 0.12744, 0.12744, 0.12744, 0.12744]"
O=C([O-])C1C=CCCC1C(=O)Nc1cccc(Cl)c1,"[-0.845611, 0.715751, -0.801834, -0.113071, -0.149303, -0.122312, -0.115741, -0.134714, -0.114617, 0.576749, -0.606479, -0.424624, 0.275748, -0.212813, -0.053685, -0.199666, 0.173643, -0.154077, -0.275401, 0.091317, 0.097287, 0.098276, 0.084793, 0.084793, 0.081279, 0.081279, 0.095873, 0.34261, 0.117394, 0.116971, 0.13122, 0.158964]"
CNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,"[-0.173062, -0.20894, 0.096113, -0.122189, -0.015747, -0.075728, -0.103652, -0.094506, -0.163868, 0.116888, -0.060096, -0.222372, 0.438637, -0.643676, 0.424037, -0.623076, -0.093363, -0.089717, -0.104233, -0.070643, -0.141062, 0.072797, 0.111813, 0.111813, 0.111813, 0.326249, 0.110033, 0.11926, 0.132624, 0.127096, 0.127096, 0.127096, 0.108938, 0.111247, 0.11524, 0.117141]"
Cc1ccc(F)c(S(=O)(=O)NC(CCO)C(C)C)c1,"[-0.376964, 0.152773, -0.096537, -0.218312, 0.302102, -0.148796, -0.238778, 1.222813, -0.645916, -0.645916, -0.583667, 0.162624, -0.23604, 0.137344, -0.662971, 0.073088, -0.364026, -0.364026, -0.125561, 0.124877, 0.124877, 0.124877, 0.130798, 0.163823, 0.35977, 0.0516, 0.094494, 0.094494, 0.052423, 0.052423, 0.447867, 0.049789, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.107812, 0.137781]"
CN(C)c1nsc(NCC2COc3ccccc3C2)n1,"[-0.213017, -0.115361, -0.213017, 0.493485, -0.633721, 0.070512, 0.354594, -0.333383, -0.005138, -0.03141, 0.035241, -0.293126, 0.205053, -0.222801, -0.085801, -0.140423, -0.134103, -0.009241, -0.187006, -0.606817, 0.106915, 0.106915, 0.106915, 0.106915, 0.106915, 0.106915, 0.358821, 0.081348, 0.081348, 0.091183, 0.081965, 0.081965, 0.127784, 0.105683, 0.103641, 0.113031, 0.09861, 0.09861]"
FC(F)(F)C1N(C(=O)CCC([O-])=O)CCc2c3c([nH]c21)cccc3,"[-0.252622, 0.724605, -0.249306, -0.245545, -0.092156, -0.172982, 0.547418, -0.642005, -0.24245, -0.262072, 0.750406, -0.819559, -0.871255, -0.020792, -0.151121, -0.079351, -0.04495, 0.172325, -0.327826, 0.099931, -0.202359, -0.116491, -0.141081, -0.139193, 0.142812, 0.119888, 0.124982, 0.115294, 0.110198, 0.074952, 0.086774, 0.087315, 0.10873, 0.367981, 0.126353, 0.102213, 0.10048, 0.110458]"
CCN(CC1COc2ccccc2O1)S(N)(=O)=O,"[-0.360394, 0.034139, -0.319413, -0.080844, 0.134376, -0.010079, -0.264319, 0.141042, -0.204212, -0.115583, -0.114451, -0.201103, 0.149197, -0.280381, 1.33961, -0.783642, -0.671547, -0.671547, 0.114975, 0.114975, 0.114975, 0.084072, 0.084072, 0.106447, 0.106447, 0.05747, 0.096828, 0.096828, 0.137348, 0.108519, 0.108519, 0.133167, 0.407255, 0.407255]"
N#CC(C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1,"[-0.47236, 0.352201, -0.206982, 0.433065, -0.366769, 0.118822, -0.136526, 0.251034, -0.195667, -0.036643, -0.100642, -0.067261, -0.131274, 0.422812, -0.568137, -0.090485, -0.031695, 0.239952, -0.1769, -0.016503, -0.140392, 0.105421, -0.415436, 0.194442, 0.159484, 0.126719, 0.123076, 0.12539, 0.142727, 0.123765, 0.133136, 0.101629]"
Cc1nc(C)c(I)c(=O)[nH]1,"[-0.462843, 0.522086, -0.550577, 0.368057, -0.405518, -0.253788, -0.040856, 0.582303, -0.683204, -0.384226, 0.162569, 0.162569, 0.162569, 0.141969, 0.141969, 0.141969, 0.394951]"
C=CCN(C(C)C)S(=O)(=O)c1cc(C(=O)[O-])n(C)c1,"[-0.34668, -0.055145, -0.012714, -0.346819, 0.226958, -0.388902, -0.388902, 1.182446, -0.672464, -0.672464, -0.218696, -0.178145, -0.033145, 0.668376, -0.78837, -0.830523, 0.10073, -0.222203, -0.035271, 0.138791, 0.138791, 0.095678, 0.095034, 0.095034, 0.057006, 0.117589, 0.117589, 0.117589, 0.117589, 0.117589, 0.117589, 0.149903, 0.126144, 0.126144, 0.126144, 0.157729]"
CCC(C)NC(=O)c1cccc(-n2c(C)nc3cccnc23)c1,"[-0.321891, -0.136385, 0.221062, -0.389475, -0.421883, 0.558596, -0.692247, -0.026129, -0.118307, -0.064262, -0.168155, 0.195213, -0.165987, 0.429153, -0.441423, -0.585708, 0.126641, -0.10096, -0.166506, 0.098064, -0.440505, 0.251459, -0.193165, 0.101022, 0.101022, 0.101022, 0.077111, 0.077111, 0.051739, 0.117613, 0.117613, 0.117613, 0.336255, 0.123035, 0.12249, 0.131187, 0.158517, 0.158517, 0.158517, 0.137445, 0.129146, 0.092372, 0.143456]"
[NH3+]C(c1cc(OC(F)(F)F)cc(Cl)c1O)C(F)(F)F,"[-0.449544, -0.03343, -0.021665, -0.226943, 0.28843, -0.381599, 0.966222, -0.251313, -0.250943, -0.255489, -0.269874, 0.04671, -0.075656, 0.203345, -0.47616, 0.735449, -0.230287, -0.245129, -0.234982, 0.400502, 0.384258, 0.417621, 0.190256, 0.152712, 0.170822, 0.446685]"
O=C1N2C(=N/C1=C\c1ccccc1)NC(=O)C(N1CCCCC1)=C2N,"[-0.517245, 0.495587, -0.25611, 0.506792, -0.573465, 0.068398, -0.140612, 0.100143, -0.127257, -0.101163, -0.088053, -0.101163, -0.127257, -0.428309, 0.52766, -0.636832, -0.241065, -0.175595, -0.018527, -0.14687, -0.113408, -0.14687, -0.018527, 0.406894, -0.595104, 0.123327, 0.10732, 0.112057, 0.110067, 0.112057, 0.10732, 0.397335, 0.055743, 0.055743, 0.072666, 0.072666, 0.062883, 0.062883, 0.072666, 0.072666, 0.055743, 0.055743, 0.369537, 0.369537]"
COC1C(O)C2OC(C)(C)OC2C2OC(C)(C)OC12,"[-0.126563, -0.303171, 0.082292, 0.142551, -0.597364, 0.064666, -0.385573, 0.552767, -0.472407, -0.472407, -0.393655, 0.08245, 0.086553, -0.392686, 0.555788, -0.472407, -0.472407, -0.399303, 0.071941, 0.093869, 0.093869, 0.093869, 0.083067, 0.068029, 0.437004, 0.068029, 0.140848, 0.140848, 0.140848, 0.140848, 0.140848, 0.140848, 0.075685, 0.07707, 0.140848, 0.140848, 0.140848, 0.140848, 0.140848, 0.140848, 0.068265]"
CCCNS(=O)(=O)c1ccccc1SCCO,"[-0.325509, -0.093515, 0.046691, -0.526959, 1.214201, -0.672843, -0.672843, -0.150344, -0.077578, -0.086784, -0.051066, -0.125571, 0.072847, -0.120953, -0.186616, 0.12718, -0.632216, 0.102631, 0.102631, 0.102631, 0.07807, 0.07807, 0.063113, 0.063113, 0.359728, 0.12159, 0.12528, 0.120623, 0.13205, 0.12471, 0.12471, 0.061929, 0.061929, 0.439075]"
Nc1n[nH]cc1S(=O)(=O)NC(CO)c1ccccc1,"[-0.701592, 0.419991, -0.487145, -0.059515, 0.045045, -0.37971, 1.255737, -0.673712, -0.673712, -0.57396, 0.120275, 0.07107, -0.629691, 0.051776, -0.141911, -0.094809, -0.102586, -0.094809, -0.141911, 0.371536, 0.371536, 0.371429, 0.1644, 0.348812, 0.052402, 0.059383, 0.059383, 0.440049, 0.112943, 0.109448, 0.107458, 0.109448, 0.112943]"
Cn1nnc(C[NH3+])c1-c1ccc(I)cc1,"[-0.265001, 0.194872, -0.231497, -0.323792, 0.07262, 0.018072, -0.433035, 0.00602, 0.040756, -0.111002, -0.118028, 0.068601, -0.107163, -0.118028, -0.111002, 0.143693, 0.143693, 0.143693, 0.123165, 0.123165, 0.402104, 0.402104, 0.402104, 0.133409, 0.133532, 0.133532, 0.133409]"
CC1(C)N=C(Nc2cccc(Cl)c2)N=C(N)N1,"[-0.440168, 0.51347, -0.440168, -0.623686, 0.561784, -0.408787, 0.27617, -0.227243, -0.054312, -0.214353, 0.174961, -0.16117, -0.290584, -0.81022, 0.65581, -0.718354, -0.508106, 0.123695, 0.123695, 0.123695, 0.123695, 0.123695, 0.123695, 0.338739, 0.101692, 0.114786, 0.127382, 0.160701, 0.385871, 0.385871, 0.357745]"
Cc1cc(C)n2nc(CC[NH+]3CCOCC3)nc2c1C(=O)[O-],"[-0.374743, 0.193522, -0.281348, 0.240584, -0.399795, 0.114115, -0.451784, 0.378547, -0.237209, -0.015348, -0.006065, -0.081712, 0.039697, -0.345045, 0.039697, -0.081712, -0.557062, 0.273999, -0.23409, 0.728261, -0.806602, -0.808053, 0.132365, 0.132365, 0.132365, 0.148565, 0.141137, 0.141137, 0.141137, 0.131177, 0.131177, 0.117333, 0.117333, 0.348758, 0.129232, 0.129232, 0.085093, 0.085093, 0.085093, 0.085093, 0.129232, 0.129232]"
O=c1c(Br)cccn1CCC1CCCC[NH2+]1,"[-0.675594, 0.465358, -0.064993, -0.104457, -0.048024, -0.185537, 0.03738, -0.059878, -0.024461, -0.217336, 0.159763, -0.191442, -0.126285, -0.156809, 0.005661, -0.221266, 0.149798, 0.139313, 0.151774, 0.115305, 0.092771, 0.110535, 0.102115, 0.089893, 0.092921, 0.102095, 0.076844, 0.076762, 0.095777, 0.085754, 0.103772, 0.097616, 0.358942, 0.365936]"
OC(c1ccc(Br)cc1)C12C[NH+]3C[NH+](C[NH+](C3)C1)C2,"[-0.579963, 0.171945, 0.014484, -0.116618, -0.139143, 0.111914, -0.145722, -0.13954, -0.108727, 0.046808, -0.146107, 0.022431, -0.019701, 0.029939, -0.019114, 0.02373, -0.021085, -0.138362, -0.147304, 0.43838, 0.079877, 0.129283, 0.133276, 0.133276, 0.129283, 0.15513, 0.15513, 0.393691, 0.190818, 0.190818, 0.393691, 0.190818, 0.190818, 0.393691, 0.190818, 0.190818, 0.15513, 0.15513, 0.15513, 0.15513]"
O=C1N(O)C2N(c3c1cccc3)C(=O)c1c2cccc1,"[-0.576923, 0.473595, -0.073201, -0.440819, 0.151222, -0.232089, 0.205498, -0.143083, -0.062528, -0.114708, -0.045401, -0.178752, 0.523493, -0.58062, -0.097208, 0.02691, -0.12296, -0.06369, -0.096182, -0.076545, 0.434211, 0.106263, 0.115984, 0.120627, 0.121841, 0.133383, 0.126489, 0.120913, 0.120114, 0.124168]"
COc1cc(C2CC(=O)Oc3n[nH]c(-c4ccccc4)c32)ccc1O,"[-0.118793, -0.252624, 0.145926, -0.258195, 0.060495, 0.038185, -0.330845, 0.688215, -0.593801, -0.277924, 0.309048, -0.469069, -0.126917, 0.127364, 0.037864, -0.123789, -0.09044, -0.094771, -0.09044, -0.123789, -0.207402, -0.147305, -0.220434, 0.215048, -0.522994, 0.095107, 0.095107, 0.095107, 0.127989, 0.081962, 0.160761, 0.160761, 0.364646, 0.112879, 0.106255, 0.105069, 0.106255, 0.112879, 0.109022, 0.139489, 0.4541]"
s1c([N+](=O)[O-])c(SCC(=O)N[C@H]2[C@@H](C)CCCC2)cc1,"[0.131426, -0.088855, 0.611841, -0.484306, -0.440524, 0.04516, 0.051666, -0.310651, 0.612262, -0.712766, -0.425137, 0.124973, 0.02367, -0.35836, -0.154504, -0.129313, -0.111908, -0.174248, -0.152841, -0.09779, 0.155927, 0.155927, 0.355325, 0.059984, 0.051646, 0.1059, 0.1059, 0.1059, 0.070998, 0.070998, 0.069672, 0.069672, 0.067432, 0.067432, 0.082787, 0.082787, 0.162321, 0.1996]"
CC(O)(CN1CCc2ccccc21)c1cccs1,"[-0.428712, 0.352323, -0.613548, -0.130625, -0.154981, -0.016473, -0.172265, 0.022625, -0.148188, -0.154982, -0.100291, -0.210808, 0.127563, -0.04762, -0.179143, -0.11926, -0.213014, 0.053919, 0.12714, 0.126746, 0.124531, 0.397889, 0.083974, 0.09583, 0.073224, 0.064873, 0.093136, 0.095506, 0.113634, 0.102413, 0.10733, 0.108923, 0.134636, 0.124188, 0.159503]"
CC[NH+]1CCOCC1C(=O)NCC1(Cc2ccccc2)CCC1,"[-0.359266, 0.008992, -0.015526, -0.082778, 0.027761, -0.312553, 0.015887, -0.063362, 0.538184, -0.654919, -0.372474, -0.05401, 0.140718, -0.226171, 0.116271, -0.15466, -0.097235, -0.118096, -0.097235, -0.15466, -0.197745, -0.130839, -0.197745, 0.126623, 0.126623, 0.126623, 0.115281, 0.115281, 0.330818, 0.121508, 0.121508, 0.096079, 0.096079, 0.100067, 0.100067, 0.162875, 0.326459, 0.088078, 0.088078, 0.091008, 0.091008, 0.108876, 0.103211, 0.105406, 0.103211, 0.108876, 0.083909, 0.083909, 0.07609, 0.07609, 0.083909, 0.083909]"
[O-][N+](=O)c1ccc([C@H]2OCC3=CCOC(=O)[C@@]23C(=O)OCC)cc1,"[-0.430294, 0.600501, -0.43064, 0.044273, -0.103345, -0.11131, 0.061369, 0.13497, -0.327917, 0.028529, 0.023739, -0.169113, 0.080465, -0.279307, 0.598812, -0.56561, -0.201403, 0.60574, -0.543897, -0.265542, 0.126243, -0.367915, -0.11131, -0.103345, 0.141685, 0.134511, 0.084087, 0.094692, 0.094692, 0.158185, 0.097142, 0.097142, 0.08129, 0.08129, 0.121798, 0.121798, 0.121798, 0.134511, 0.141685]"
COn1c(-c2ccccc2)nc2c1CCc1nonc1-2,"[-0.167159, -0.122923, 0.077942, 0.229755, 0.005331, -0.109563, -0.09181, -0.092099, -0.092238, -0.122033, -0.503976, 0.058023, 0.074073, -0.160572, -0.160433, 0.178615, -0.285466, 0.046803, -0.283302, 0.108605, 0.117243, 0.111437, 0.130348, 0.109628, 0.111682, 0.111139, 0.113617, 0.114029, 0.121947, 0.116257, 0.126711, 0.128392]"
CC(C)Cn1nccc1I,"[-0.363894, 0.113427, -0.363894, -0.098281, 0.160823, -0.409785, 0.021863, -0.265724, 0.044621, -0.020146, 0.106829, 0.106829, 0.106829, 0.047336, 0.106829, 0.106829, 0.106829, 0.09743, 0.09743, 0.134752, 0.163067]"
CC(C)c1nnsc1C(=O)N1CC[NH+]2CCNC(=O)C2C1,"[-0.35855, 0.072752, -0.35855, 0.137719, -0.139063, -0.215909, 0.238188, -0.196468, 0.522271, -0.621181, -0.126193, -0.069935, -0.068908, -0.017181, -0.085386, 0.004747, -0.391583, 0.545373, -0.679868, -0.02046, -0.066888, 0.114861, 0.114861, 0.114861, 0.07396, 0.114861, 0.114861, 0.114861, 0.120595, 0.120595, 0.135245, 0.135245, 0.331807, 0.152249, 0.152249, 0.100596, 0.100596, 0.387187, 0.168302, 0.11364, 0.11364]"
[NH2+]1[C@@H]2N(CC=C(C)C)c3c(cccc3)[C@]2(CC=C(C)C)CC1,"[-0.229239, 0.175371, -0.210999, 0.000286, -0.244893, 0.193601, -0.381932, -0.372049, 0.138703, -0.051158, -0.119413, -0.140223, -0.089159, -0.194646, 0.07538, -0.165867, -0.213763, 0.182601, -0.381762, -0.374755, -0.19956, 0.01417, 0.358195, 0.3657, 0.117047, 0.066375, 0.094313, 0.101268, 0.11362, 0.115912, 0.115839, 0.118698, 0.109346, 0.118914, 0.110611, 0.10273, 0.104679, 0.11059, 0.088489, 0.091647, 0.090166, 0.116238, 0.11473, 0.113736, 0.119009, 0.116917, 0.113078, 0.105377, 0.096299, 0.096189, 0.103596]"
COCC(C)(C)CNC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C,"[-0.137938, -0.27267, 0.013076, 0.168756, -0.379497, -0.38438, -0.025116, -0.404052, 0.546049, -0.639723, -0.034599, -0.173101, -0.170701, 0.072317, -0.370872, 0.234726, -0.632758, -0.256334, 0.155167, -0.381348, -0.373263, 0.090457, 0.090457, 0.090457, 0.051591, 0.051591, 0.109603, 0.109603, 0.109603, 0.109603, 0.109603, 0.109603, 0.074778, 0.074778, 0.314953, 0.084229, 0.084229, 0.077322, 0.077322, 0.108259, 0.108259, 0.108259, 0.02699, 0.430408, 0.098917, 0.098917, 0.107746, 0.107746, 0.107746, 0.107746, 0.107746, 0.107746]"
O=C1NC(c2ccccc2O)Nc2sc3c(c21)CCC3,"[-0.72154, 0.582756, -0.481289, 0.308432, -0.122999, -0.103103, -0.148795, -0.06946, -0.256435, 0.301608, -0.543912, -0.378963, 0.207644, -0.018857, -0.067643, 0.045153, -0.296767, -0.142433, -0.102554, -0.135204, 0.356932, 0.050383, 0.104614, 0.107069, 0.108904, 0.139189, 0.464028, 0.362341, 0.076214, 0.076598, 0.073163, 0.072474, 0.076629, 0.075821]"
CCCn1cc(S(=O)(=O)NC2(C)CCC2)c(C)n1,"[-0.321539, -0.098396, -0.062181, 0.206755, -0.033169, -0.318042, 1.255301, -0.637807, -0.698121, -0.624249, 0.350812, -0.418204, -0.229906, -0.122656, -0.210123, 0.287854, -0.398728, -0.444816, 0.104622, 0.104622, 0.104622, 0.080217, 0.080217, 0.103414, 0.103414, 0.176559, 0.365466, 0.11845, 0.11845, 0.11845, 0.092381, 0.092381, 0.07474, 0.07474, 0.092381, 0.092381, 0.139902, 0.139902, 0.139902]"
CC(C)C1Nc2ncccc2-n2cnc(C3CC3)c21,"[-0.36007, 0.068984, -0.36007, 0.093089, -0.442134, 0.32477, -0.489939, 0.103904, -0.179564, -0.11434, 0.035508, -0.009719, 0.095113, -0.534879, 0.121557, -0.051284, -0.221781, -0.221781, -0.012189, 0.106797, 0.106797, 0.106797, 0.054655, 0.106797, 0.106797, 0.106797, 0.083521, 0.325984, 0.089539, 0.126175, 0.151388, 0.141419, 0.093208, 0.112039, 0.112039, 0.112039, 0.112039]"
Cc1ccc2ncc(C(=O)Nc3ccc(SC(F)F)nc3)n2c1,"[-0.366652, 0.113, -0.113019, -0.188132, 0.299924, -0.547452, 0.024303, -0.108092, 0.530389, -0.603149, -0.410155, 0.199371, -0.128211, -0.16737, 0.214562, -0.175176, 0.414435, -0.210499, -0.193164, -0.36781, 0.008578, 0.056486, -0.07115, 0.12608, 0.12546, 0.125039, 0.135836, 0.153354, 0.156528, 0.350394, 0.136581, 0.150028, 0.080535, 0.121792, 0.127355]"
ON=Cc1[n+](CCC[n+]2c(C=NO)cccc2)cccc1,"[-0.393732, -0.138316, -0.051063, 0.20032, 0.081498, -0.065064, -0.176539, -0.062483, 0.057675, 0.20929, -0.049412, -0.13796, -0.391784, -0.162194, 0.021452, -0.113303, 0.059223, 0.043643, -0.115262, 0.014511, -0.162486, 0.456125, 0.168257, 0.146272, 0.114844, 0.112613, 0.104819, 0.145998, 0.116175, 0.164152, 0.456496, 0.182384, 0.149712, 0.160535, 0.171502, 0.184587, 0.159691, 0.156001, 0.18182]"
CS(=O)(=O)c1cnn2cc(C[NH+]3CCCCC([NH3+])C3)cnc12,"[-0.549295, 1.265634, -0.703743, -0.703743, -0.332692, 0.069463, -0.349111, 0.170539, -0.026926, 0.001586, -0.100087, -0.005819, -0.052429, -0.153902, -0.122845, -0.205238, 0.184011, -0.463959, -0.118835, 0.106179, -0.361891, 0.274362, 0.210758, 0.210758, 0.210758, 0.16622, 0.1793, 0.162212, 0.162212, 0.323578, 0.12126, 0.12126, 0.102099, 0.102099, 0.080685, 0.080685, 0.098661, 0.098661, 0.106818, 0.39811, 0.39811, 0.39811, 0.151094, 0.151094, 0.144198]"
Oc1ccc2c(c1)C13CCCCC1(O)C(C2)[NH+](CC1CC1)CC3,"[-0.579603, 0.327453, -0.263064, -0.134814, 0.036012, 0.018455, -0.271668, 0.039731, -0.173226, -0.121926, -0.109899, -0.240069, 0.262123, -0.575523, 0.034525, -0.210215, -0.018984, -0.077621, -0.033664, -0.234287, -0.234287, -0.050957, -0.200798, 0.463398, 0.138352, 0.11793, 0.128894, 0.080864, 0.080864, 0.073233, 0.073233, 0.071993, 0.071993, 0.103193, 0.103193, 0.423467, 0.082991, 0.105577, 0.105577, 0.321943, 0.122496, 0.122496, 0.093834, 0.116894, 0.116894, 0.116894, 0.116894, 0.124535, 0.124535, 0.105069, 0.105069]"
C[NH+]1CCN(C(=[NH2+])Cc2c(Cl)cccc2Cl)CC1,"[-0.264249, 0.081653, -0.075502, -0.068166, -0.125051, 0.457888, -0.600524, -0.298471, -6e-05, 0.114684, -0.106056, -0.165412, -0.047678, -0.163612, 0.102581, -0.086962, -0.07507, -0.080326, 0.144104, 0.141826, 0.15794, 0.339972, 0.139393, 0.138928, 0.115845, 0.155295, 0.396589, 0.394859, 0.174372, 0.164645, 0.138312, 0.126486, 0.140059, 0.136068, 0.124322, 0.115842, 0.155478]"
Cc1nnc(NC(c2ccccc2)c2ccccn2)c(C#N)c1C,"[-0.393401, 0.198618, -0.271006, -0.300026, 0.344108, -0.388036, 0.0623, 0.041217, -0.145698, -0.095923, -0.10624, -0.095153, -0.136276, 0.222479, -0.175179, -0.019412, -0.14936, 0.10836, -0.432676, -0.129938, 0.334678, -0.47956, 0.134277, -0.377264, 0.127835, 0.134461, 0.134181, 0.326578, 0.076561, 0.113084, 0.110152, 0.108058, 0.109662, 0.115814, 0.121478, 0.11931, 0.128563, 0.095341, 0.133805, 0.146619, 0.147608]"
O=C(c1c[nH]c(Cn2cncn2)nc1=O)N1CCCC1c1ccco1,"[-0.675423, 0.534824, -0.264928, 0.140213, -0.278039, 0.445705, -0.178864, 0.160124, 0.11197, -0.516237, 0.167917, -0.356038, -0.572953, 0.580007, -0.675134, -0.171617, -0.022302, -0.133553, -0.167159, 0.07201, 0.149163, -0.254429, -0.206418, 0.000361, -0.145682, 0.174912, 0.367459, 0.166443, 0.166068, 0.173816, 0.146395, 0.079891, 0.08061, 0.093704, 0.081069, 0.099967, 0.094459, 0.091532, 0.160953, 0.146801, 0.132403]"
Cc1ocnc1C1C([NH3+])CCCN1C(=O)OC(C)(C)C,"[-0.401983, 0.25213, -0.197114, 0.214696, -0.482346, 0.010411, 0.042307, 0.154007, -0.463161, -0.191982, -0.143787, -0.022269, -0.280281, 0.685126, -0.576908, -0.36813, 0.456619, -0.432448, -0.432448, -0.432448, 0.143027, 0.143027, 0.143027, 0.14866, 0.097166, 0.080534, 0.394195, 0.394195, 0.394195, 0.101497, 0.101497, 0.09145, 0.09145, 0.082319, 0.082319, 0.124606, 0.124606, 0.124606, 0.124606, 0.124606, 0.124606, 0.124606, 0.124606, 0.124606]"
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C,"[-0.420234, 0.043119, -0.226335, 0.368869, -0.353344, 0.116435, 0.164812, -0.558081, -0.059277, -0.190759, -0.059081, -0.127031, -0.153328, 0.542945, -0.653042, -0.313253, 0.385098, -0.409786, -0.409786, -0.409786, 0.279139, 0.13957, 0.13957, 0.067467, 0.044117, 0.416757, 0.083932, 0.097506, 0.097506, 0.080227, 0.111338, 0.114114, 0.116733, 0.116733, 0.116733, 0.116733, 0.116733, 0.116733, 0.116733, 0.116733, 0.116733]"
O=S1(=O)NC(C2CCC[NH2+]2)Nc2ccccc21,"[-0.656957, 1.234937, -0.656957, -0.591545, 0.25138, 0.085607, -0.18074, -0.147426, 0.006348, -0.205851, -0.451621, 0.278618, -0.21574, -0.045842, -0.14599, -0.063135, -0.26553, 0.380976, 0.069535, 0.134921, 0.102155, 0.102155, 0.094269, 0.094269, 0.10556, 0.10556, 0.36249, 0.36249, 0.350525, 0.146435, 0.117238, 0.11818, 0.123685]"
CC[NH+](C(C)(C)C)C(C)(C)C(=O)NC(C)C(=O)[O-],"[-0.362262, 0.00801, -0.145243, 0.371594, -0.431315, -0.431315, -0.431315, 0.210121, -0.424597, -0.424597, 0.479293, -0.619862, -0.382243, 0.077674, -0.36681, 0.688331, -0.788221, -0.829465, 0.123851, 0.123851, 0.123851, 0.111603, 0.111603, 0.309361, 0.138714, 0.138714, 0.138714, 0.138714, 0.138714, 0.138714, 0.138714, 0.138714, 0.138714, 0.147942, 0.147942, 0.147942, 0.147942, 0.147942, 0.147942, 0.311625, 0.080801, 0.123198, 0.123198, 0.123198]"
CC(C)C(C)CC(=O)C(C#N)c1nnc2n1CCCCC2,"[-0.368, 0.090016, -0.360226, 0.065457, -0.368657, -0.318552, 0.53218, -0.490487, -0.227394, 0.356551, -0.486898, 0.250402, -0.344175, -0.415111, 0.309511, -0.082067, -0.022591, -0.148852, -0.131388, -0.118887, -0.206083, 0.104447, 0.104447, 0.104447, 0.048405, 0.104447, 0.104447, 0.104447, 0.049201, 0.11006, 0.11006, 0.11006, 0.131664, 0.131664, 0.212076, 0.108764, 0.108764, 0.09108, 0.09108, 0.075816, 0.075816, 0.082375, 0.082375, 0.119653, 0.119653]"
O=C([O-])c1nnc(-c2c(F)cccc2Br)o1,"[-0.748972, 0.658836, -0.76283, 0.250891, -0.310527, -0.323198, 0.379484, -0.187802, 0.306456, -0.14058, -0.229435, -0.014538, -0.162432, 0.117149, -0.0815, -0.198937, 0.16653, 0.136239, 0.145167]"
CC(C)Oc1ccc(C(C(=O)[O-])[N+]2=CCCC2)cc1,"[-0.404153, 0.298151, -0.404153, -0.312067, 0.277939, -0.220091, -0.111503, 0.011038, -0.087671, 0.681357, -0.749622, -0.795303, 0.086665, 0.184635, -0.184469, -0.133664, -0.056249, -0.111503, -0.220091, 0.12086, 0.12086, 0.12086, 0.042036, 0.12086, 0.12086, 0.12086, 0.134174, 0.118119, 0.125007, 0.153974, 0.137352, 0.137352, 0.098084, 0.098084, 0.114558, 0.114558, 0.118119, 0.134174]"
COC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N,"[-0.1144, -0.27597, 0.589511, -0.651259, -0.351874, -0.005569, 0.184033, -0.061796, -0.016933, -0.137498, -0.137498, -0.016933, -0.391812, 1.101076, -0.660217, -0.660217, -0.041411, -0.349393, -0.349393, 0.356233, -0.591996, 0.104059, 0.104059, 0.104059, 0.087265, 0.087265, 0.089188, 0.089188, 0.089188, 0.089188, 0.087265, 0.087265, 0.126252, 0.12393, 0.12393, 0.12393, 0.12393, 0.12393, 0.12393, 0.347749, 0.347749]"
COc1cc(C)c(Cl)c(C)c1CCOC(=O)C[NH3+],"[-0.133674, -0.206997, 0.209995, -0.305694, 0.127264, -0.365295, -0.00816, -0.130511, 0.072815, -0.366378, -0.064825, -0.183404, 0.068217, -0.282522, 0.624644, -0.589681, -0.135144, -0.424014, 0.105901, 0.105901, 0.105901, 0.132431, 0.121341, 0.121341, 0.121341, 0.122136, 0.122136, 0.122136, 0.097899, 0.097899, 0.080744, 0.080744, 0.169126, 0.169126, 0.405754, 0.405754, 0.405754]"
CC(CC(=O)NC(C(N)=O)C(C)C)c1ccccc1Br,"[-0.360264, 0.061594, -0.306482, 0.612605, -0.655208, -0.426711, -0.00368, 0.609178, -0.686749, -0.707584, 0.091707, -0.36242, -0.36242, 0.028918, -0.132572, -0.096525, -0.089339, -0.146297, 0.059097, -0.134926, 0.111073, 0.111073, 0.111073, 0.048627, 0.127295, 0.127295, 0.325988, 0.096503, 0.38768, 0.38768, 0.054772, 0.108555, 0.108555, 0.108555, 0.108555, 0.108555, 0.108555, 0.117978, 0.110556, 0.114043, 0.125111]"
O=C1O[C@@H](C)[C@@H]2[C@H](CCC[N@@H+]3CC[C@H](C)CC3)[C@@H]3[C@@H](C[C@H]12)CCCC3,"[-0.642776, 0.632522, -0.338921, 0.234938, -0.402532, -0.093464, -0.016256, -0.14775, -0.168189, -0.047047, -0.011506, -0.034169, -0.190053, 0.081526, -0.367015, -0.191266, -0.032986, -0.038023, 0.0135, -0.171482, -0.142515, -0.152982, -0.125198, -0.113544, -0.147787, 0.05733, 0.12843, 0.127431, 0.125724, 0.080499, 0.060129, 0.082395, 0.075947, 0.098752, 0.079293, 0.115527, 0.106306, 0.333949, 0.103497, 0.116282, 0.090552, 0.101778, 0.050061, 0.107904, 0.1057, 0.105211, 0.088658, 0.105816, 0.107444, 0.107195, 0.056322, 0.057117, 0.084085, 0.092811, 0.118237, 0.068986, 0.068516, 0.066373, 0.069335, 0.063905, 0.064877, 0.069739, 0.070864]"
CC(C)Oc1c(OC2CC2)ccnc1NS(C)(=O)=O,"[-0.413182, 0.293041, -0.405319, -0.296746, -0.002611, 0.219489, -0.224337, 0.162134, -0.265599, -0.268517, -0.304274, 0.117217, -0.462305, 0.324482, -0.555508, 1.357842, -0.563783, -0.679478, -0.671708, 0.122048, 0.122048, 0.122048, 0.042112, 0.122048, 0.122048, 0.122048, 0.083344, 0.129756, 0.129756, 0.129756, 0.129756, 0.145126, 0.098128, 0.362323, 0.218939, 0.218939, 0.218939]"
S1/C(=C(\CC)C)C(=O)N=C1N1CCN(C(=O)C)CC1,"[-0.049408, -0.195919, 0.223954, -0.136526, -0.31364, -0.378294, 0.585053, -0.637296, -0.648551, 0.335981, -0.072201, -0.037558, -0.04132, -0.161146, 0.601208, -0.718687, -0.483976, -0.048459, -0.053172, 0.088775, 0.099233, 0.112056, 0.104613, 0.109157, 0.132575, 0.124449, 0.136138, 0.111097, 0.103864, 0.106453, 0.092352, 0.162111, 0.159535, 0.153129, 0.119154, 0.089881, 0.12433, 0.101056]"
O=C1Nc2ccc(Cl)cc2NC2CC[NH2+]CC12,"[-0.68777, 0.576441, -0.398201, 0.11028, -0.160932, -0.205096, 0.160335, -0.15609, -0.282884, 0.177763, -0.414043, 0.153482, -0.209751, -0.005506, -0.206051, -0.017957, -0.183847, 0.370157, 0.141006, 0.130322, 0.155579, 0.322365, 0.05697, 0.113953, 0.113953, 0.109956, 0.109956, 0.384902, 0.384902, 0.108085, 0.108085, 0.139636]"
CC[NH+]1CC2(CCN(S(=O)(=O)C3CC3)CC2)C2(CCNC2=O)C1,"[-0.356962, 0.017715, -0.004249, -0.10993, 0.102877, -0.207924, -0.002727, -0.322382, 1.175354, -0.650256, -0.650256, -0.217526, -0.188156, -0.188156, -0.002727, -0.207924, -0.037288, -0.191598, 0.032823, -0.40069, 0.529397, -0.655638, -0.092984, 0.123555, 0.123555, 0.123555, 0.10837, 0.10837, 0.321278, 0.121776, 0.121776, 0.105657, 0.105657, 0.080877, 0.080877, 0.17007, 0.13567, 0.13567, 0.13567, 0.13567, 0.080877, 0.080877, 0.105657, 0.105657, 0.106014, 0.106014, 0.072764, 0.072764, 0.387672, 0.136425, 0.136425]"
Cc1c(-c2ccccc2)nc2ccccc2c1C(N)=O,"[-0.368571, 0.0684, 0.201025, 0.021523, -0.131689, -0.090112, -0.102398, -0.090112, -0.131689, -0.473734, 0.210495, -0.167877, -0.075205, -0.087016, -0.135761, 0.00891, -0.0956, 0.63664, -0.670344, -0.707057, 0.126183, 0.126183, 0.126183, 0.114712, 0.108765, 0.109501, 0.108765, 0.114712, 0.120021, 0.11281, 0.116389, 0.108857, 0.393547, 0.393547]"
Cc1cc(C2(C(=O)N3CC[NH2+]CC3)CC2)c(C)n1C(C)C,"[-0.386565, 0.174159, -0.368873, -0.103178, 0.024533, 0.497458, -0.680921, -0.155482, -0.05469, -0.026912, -0.189862, -0.026912, -0.05469, -0.237087, -0.237087, 0.117117, -0.398667, -0.101398, 0.220387, -0.391336, -0.391336, 0.123331, 0.123331, 0.123331, 0.135646, 0.098523, 0.098523, 0.12192, 0.12192, 0.373302, 0.373302, 0.12192, 0.12192, 0.098523, 0.098523, 0.12293, 0.12293, 0.12293, 0.12293, 0.12728, 0.12728, 0.12728, 0.058368, 0.117566, 0.117566, 0.117566, 0.117566, 0.117566, 0.117566]"
CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)N3CCCC3)nnc12,"[-0.383931, 0.16831, -0.383931, -0.096064, -0.154658, -0.18325, 0.071754, -0.369382, 0.21578, -0.396309, 0.314832, -0.023987, -0.289562, 0.549579, -0.702878, -0.140688, -0.011946, -0.132622, -0.132622, -0.011946, -0.300392, -0.238531, 0.144403, 0.118033, 0.118033, 0.118033, 0.118033, 0.118033, 0.118033, 0.106714, 0.092045, 0.092045, 0.098529, 0.098529, 0.119337, 0.119337, 0.119337, 0.144398, 0.144398, 0.077512, 0.077512, 0.083781, 0.083781, 0.083781, 0.083781, 0.077512, 0.077512]"
COc1ccc(NC(=O)CC(C#N)C(C)C)cc1OC,"[-0.132133, -0.265525, 0.139238, -0.17426, -0.189675, 0.234871, -0.428573, 0.618318, -0.688657, -0.310624, -0.03365, 0.36079, -0.554395, 0.110212, -0.369392, -0.369392, -0.285262, 0.164044, -0.260731, -0.128261, 0.101583, 0.101583, 0.101583, 0.140294, 0.141977, 0.364188, 0.143564, 0.143564, 0.121167, 0.060213, 0.11279, 0.11279, 0.11279, 0.11279, 0.11279, 0.11279, 0.161857, 0.101583, 0.101583, 0.101583]"
COc1cc(N)cnc1Oc1ccccc1C(C)C,"[-0.126535, -0.20472, 0.152594, -0.306843, 0.278879, -0.689783, -0.042578, -0.445558, 0.239992, -0.275624, 0.202733, -0.232606, -0.083122, -0.135106, -0.125328, -0.028083, 0.098569, -0.35838, -0.35838, 0.102807, 0.102807, 0.102807, 0.161898, 0.364096, 0.364096, 0.106637, 0.124464, 0.111571, 0.106489, 0.105702, 0.056882, 0.104937, 0.104937, 0.104937, 0.104937, 0.104937, 0.104937]"
CC[N+]1=C(C=C[NH+](C)C)c2cccc3cccc1c23,"[-0.355873, 0.005987, 0.016507, 0.228872, -0.202639, 0.050243, 0.079308, -0.250593, -0.246609, -0.046399, -0.023852, -0.100621, -0.059084, 0.079193, -0.096523, -0.086298, -0.101127, 0.098788, -0.069206, 0.12426, 0.12426, 0.12426, 0.115546, 0.115546, 0.193524, 0.165091, 0.349759, 0.154114, 0.154114, 0.154114, 0.154114, 0.154114, 0.154114, 0.142406, 0.132357, 0.138078, 0.138078, 0.13153, 0.160548]"
CCOC(=O)C12CC(OC1=O)C1OC(C)(C)OC1C2,"[-0.36245, 0.119757, -0.260135, 0.618842, -0.601269, -0.10004, -0.255102, 0.174952, -0.323049, 0.610053, -0.570699, 0.069721, -0.401332, 0.555056, -0.473988, -0.473988, -0.408768, 0.154313, -0.21621, 0.119437, 0.119437, 0.119437, 0.076211, 0.076211, 0.142993, 0.142993, 0.117599, 0.067686, 0.141273, 0.141273, 0.141273, 0.141273, 0.141273, 0.141273, 0.068232, 0.123232, 0.123232]"
N#Cc1oc2ccccc2c1NS(=O)(=O)c1ccccc1,"[-0.515056, 0.296824, -0.003111, -0.19838, 0.231306, -0.200417, -0.064413, -0.121079, -0.094355, -0.09461, 0.190266, -0.496252, 1.215081, -0.609205, -0.609205, -0.134302, -0.065691, -0.085917, -0.043399, -0.085917, -0.065691, 0.149744, 0.11813, 0.116949, 0.137028, 0.372844, 0.137596, 0.130146, 0.123344, 0.130146, 0.137596]"
Clc1c(C)c2c(cc1C)CCC2=NNC(=S)N,"[-0.117439, 0.006965, 0.103644, -0.361507, -0.093103, 0.091822, -0.224192, 0.124615, -0.369914, -0.154629, -0.206984, 0.203817, -0.243849, -0.227058, 0.515609, -0.814474, -0.624956, 0.116601, 0.112667, 0.114711, 0.13008, 0.120907, 0.120675, 0.125334, 0.097538, 0.097775, 0.115717, 0.114281, 0.336667, 0.394335, 0.394345]"
S(/C(Nc1cc2c(cc1)OCCO2)=C/[N+]([O-])=O)C,"[-0.020585, 0.265031, -0.283393, 0.194399, -0.285114, 0.162603, 0.142797, -0.17867, -0.187045, -0.266391, 0.012807, 0.020349, -0.26208, -0.319943, 0.660456, -0.519226, -0.587977, -0.35432, 0.345643, 0.163087, 0.141754, 0.138474, 0.109307, 0.087807, 0.085433, 0.106101, 0.16383, 0.143864, 0.149212, 0.171792]"
Cc1ccc(CNc2nc(-c3cccs3)nn2S(C)(=O)=O)cc1,"[-0.375704, 0.155545, -0.162766, -0.141817, 0.061688, 0.001309, -0.408349, 0.484777, -0.594751, 0.335997, -0.066817, -0.126526, -0.11694, -0.176557, 0.075333, -0.405455, -0.179675, 1.283546, -0.577421, -0.598221, -0.598221, -0.141817, -0.162766, 0.118388, 0.118388, 0.118388, 0.111625, 0.111288, 0.077844, 0.077844, 0.320552, 0.132519, 0.135801, 0.169378, 0.240225, 0.240225, 0.240225, 0.111288, 0.111625]"
CC1=C(Cc2cn(CC3(CO)CCOCC3)nn2)C(C)(C)CCC1,"[-0.371135, 0.084156, -0.050578, -0.197193, 0.182663, -0.156167, 0.174887, -0.130925, 0.09431, 0.070208, -0.610356, -0.230924, 0.087744, -0.363638, 0.087744, -0.230924, -0.217407, -0.377684, 0.195866, -0.384576, -0.384576, -0.174853, -0.122251, -0.161331, 0.111083, 0.111083, 0.111083, 0.103695, 0.103695, 0.155713, 0.124367, 0.124367, 0.063425, 0.063425, 0.41799, 0.098347, 0.098347, 0.053195, 0.053195, 0.053195, 0.053195, 0.098347, 0.098347, 0.108658, 0.108658, 0.108658, 0.108658, 0.108658, 0.108658, 0.073805, 0.073805, 0.068393, 0.068393, 0.077253, 0.077253]"
Cc1cc(-n2cnnc2)ncc1C=CC1CCCCC1,"[-0.378798, 0.18748, -0.282063, 0.320056, -0.030746, 0.118147, -0.354619, -0.354619, 0.118147, -0.436193, 0.069972, 0.008716, -0.165447, -0.103816, 0.026516, -0.152701, -0.125127, -0.124793, -0.125127, -0.152701, 0.129592, 0.129592, 0.129592, 0.163437, 0.167051, 0.167051, 0.100895, 0.113003, 0.101205, 0.058666, 0.070925, 0.070925, 0.065972, 0.065972, 0.065025, 0.065025, 0.065972, 0.065972, 0.070925, 0.070925]"
CCC(C(=O)[O-])N(CCC(=O)[O-])S(C)(=O)=O,"[-0.319296, -0.124201, -0.010005, 0.690054, -0.767916, -0.84074, -0.338769, 0.013437, -0.319492, 0.756718, -0.870386, -0.817951, 1.240453, -0.558783, -0.658087, -0.658087, 0.105689, 0.105689, 0.105689, 0.079547, 0.079547, 0.074626, 0.07793, 0.07793, 0.119478, 0.119478, 0.212482, 0.212482, 0.212482]"
CC(C)(C)Sc1cc(C(=O)[O-])sc1C(=O)[O-],"[-0.392651, 0.29824, -0.392651, -0.392651, -0.226908, 0.039586, -0.149764, -0.136002, 0.708872, -0.820724, -0.808902, 0.097235, -0.140484, 0.707146, -0.772445, -0.813532, 0.117771, 0.117771, 0.117771, 0.117771, 0.117771, 0.117771, 0.117771, 0.117771, 0.117771, 0.1357]"
C=CCN(CC=C)c1nc(C(F)(F)F)cc(=O)[nH]1,"[-0.325265, -0.062414, -0.035225, -0.163177, -0.023127, -0.051891, -0.325959, 0.5074, -0.502817, 0.123591, 0.738884, -0.2443, -0.243439, -0.244928, -0.370636, 0.631766, -0.687077, -0.420525, 0.140808, 0.134415, 0.108557, 0.104246, 0.110439, 0.099974, 0.086708, 0.102241, 0.137098, 0.139984, 0.173094, 0.361571]"
Cc1cc(C)nc(-n2nc(C)c(Oc3ccccc3O)c2C)n1,"[-0.412486, 0.396336, -0.328291, 0.396336, -0.412486, -0.511285, 0.484326, 0.04505, -0.456657, 0.203569, -0.37343, 0.019345, -0.210607, 0.132841, -0.207037, -0.116742, -0.105402, -0.239064, 0.232286, -0.548853, 0.136761, -0.378436, -0.511285, 0.139704, 0.139704, 0.139704, 0.154004, 0.139704, 0.139704, 0.139704, 0.138387, 0.138387, 0.138387, 0.124438, 0.110521, 0.109271, 0.143533, 0.46497, 0.13503, 0.13503, 0.13503]"
COc1ccc(C(O)c2cccs2)c(O)c1OC,"[-0.133893, -0.197374, 0.170771, -0.262524, -0.117877, -0.109564, 0.23148, -0.626544, -0.042684, -0.17567, -0.120156, -0.203775, 0.050437, 0.193101, -0.505018, -0.001439, -0.233347, -0.130808, 0.107178, 0.107178, 0.107178, 0.129899, 0.108798, 0.058766, 0.43695, 0.13327, 0.125639, 0.161016, 0.441902, 0.099037, 0.099037, 0.099037]"
Cc1nc2cc(C(=O)[O-])ccc2n1C1(c2ccccc2)CC1,"[-0.426291, 0.416134, -0.626537, 0.165096, -0.190427, -0.071272, 0.714931, -0.829242, -0.827518, -0.124704, -0.170417, 0.092812, -0.152728, 0.198916, 0.020944, -0.133564, -0.092199, -0.104168, -0.092199, -0.133564, -0.266682, -0.266682, 0.148963, 0.148963, 0.148963, 0.131265, 0.114878, 0.130972, 0.105547, 0.107378, 0.107249, 0.107378, 0.105547, 0.135565, 0.135565, 0.135565, 0.135565]"
COc1ccc(-c2cnn3cnnc(O)c23)cc1OC,"[-0.136694, -0.194819, 0.148469, -0.213925, -0.134273, 0.065559, -0.033394, -0.004055, -0.362046, 0.179639, 0.108932, -0.283499, -0.402703, 0.447172, -0.47445, -0.037273, -0.24688, 0.148049, -0.249736, -0.12633, 0.10297, 0.10297, 0.10297, 0.130066, 0.112583, 0.156941, 0.168813, 0.48049, 0.135548, 0.10297, 0.10297, 0.10297]"
COC(=O)CC1Oc2ccccc2N(Cc2cncs2)C1=O,"[-0.129509, -0.257105, 0.668591, -0.607917, -0.348405, 0.102127, -0.261376, 0.173671, -0.200943, -0.092904, -0.106086, -0.167208, 0.056316, -0.133563, -0.049673, -0.025258, -0.021338, -0.394107, 0.028039, 0.061648, 0.476087, -0.591887, 0.113583, 0.113583, 0.113583, 0.156203, 0.156203, 0.097885, 0.143279, 0.112696, 0.112522, 0.131395, 0.127494, 0.127494, 0.14628, 0.168601]"
CC(C)(C)OC(=O)N1[C@H](C(=O)[O-])[C@H]2CC[C@@H]1C[C@@H]2F,"[-0.430764, 0.455247, -0.430764, -0.430764, -0.366857, 0.698144, -0.682779, -0.255546, -0.020563, 0.669424, -0.847991, -0.773793, -0.087153, -0.140012, -0.178219, 0.140039, -0.268026, 0.247284, -0.238544, 0.124031, 0.124031, 0.124031, 0.124031, 0.124031, 0.124031, 0.124031, 0.124031, 0.124031, 0.075953, 0.089967, 0.082115, 0.082115, 0.085879, 0.085879, 0.073034, 0.107203, 0.107203, 0.036009]"
COc1c(C)c(OC)c(OC)c2c1CC[NH2+]C2C,"[-0.124827, -0.27613, 0.12117, -0.017534, -0.346747, 0.076769, -0.245347, -0.132921, 0.118684, -0.174059, -0.136199, -0.123214, -0.031345, -0.177182, 0.012186, -0.250704, 0.196194, -0.392448, 0.100619, 0.100619, 0.100619, 0.122842, 0.122842, 0.122842, 0.101257, 0.101257, 0.101257, 0.101257, 0.101257, 0.101257, 0.104197, 0.104197, 0.103981, 0.103981, 0.372092, 0.372092, 0.091027, 0.124722, 0.124722, 0.124722]"
CCC(C#N)(c1cccc(Cl)c1)[NH+]1CC[NH2+]CC1,"[-0.310284, -0.181576, 0.156101, 0.263901, -0.405401, 0.014595, -0.143656, -0.049535, -0.144763, 0.164704, -0.130609, -0.18372, -0.062174, -0.087183, -0.03893, -0.189476, -0.03893, -0.087183, 0.114553, 0.114553, 0.114553, 0.137708, 0.137708, 0.140508, 0.124503, 0.142802, 0.158707, 0.321129, 0.152393, 0.152393, 0.145422, 0.145422, 0.378067, 0.378067, 0.145422, 0.145422, 0.152393, 0.152393]"
s1c([C@@](O)(C(=O)N[C@@H]2[C@H]3CC[N@@H+](C2)CC3)C2CCCC2)ccc1,"[0.087996, -0.078512, 0.18692, -0.590943, 0.498141, -0.609755, -0.443452, 0.130797, -0.034289, -0.176551, -0.037575, 0.036572, -0.097251, -0.038768, -0.174322, -0.019159, -0.14801, -0.114489, -0.110724, -0.150702, -0.146506, -0.116902, -0.192726, 0.421164, 0.323775, 0.074397, 0.080704, 0.095926, 0.097419, 0.110083, 0.107761, 0.345399, 0.126357, 0.135442, 0.106621, 0.117767, 0.085327, 0.096397, 0.068547, 0.067817, 0.068943, 0.063783, 0.062817, 0.063427, 0.062247, 0.057064, 0.069661, 0.137982, 0.129259, 0.164125]"
Cc1nc2sc3c(N4CCOCC4)ncnc3c2c2c1CCCC2,"[-0.407354, 0.307266, -0.471049, 0.179424, 0.033708, -0.147423, 0.349627, -0.282393, -0.068921, 0.045965, -0.340951, 0.045965, -0.068921, -0.492118, 0.270378, -0.384778, 0.25134, -0.125564, 0.128342, -0.050378, -0.150457, -0.116096, -0.110354, -0.168342, 0.135606, 0.135606, 0.135606, 0.083574, 0.083574, 0.074599, 0.074599, 0.074599, 0.074599, 0.083574, 0.083574, 0.097257, 0.08884, 0.08884, 0.069749, 0.069749, 0.071969, 0.071969, 0.087601, 0.087601]"
Brc1cc(C(=O)OC2CS(=O)SC2)ccc1,"[-0.13108, 0.113685, -0.135885, -0.059728, 0.606273, -0.584422, -0.294515, 0.246634, -0.307581, 0.589636, -0.685741, -0.112261, -0.214614, -0.087455, -0.072531, -0.112361, 0.138796, 0.079983, 0.169019, 0.175272, 0.136458, 0.15094, 0.121425, 0.130385, 0.139668]"
COc1ccnc(Oc2ccc(Cl)cc2)c1C(N)=O,"[-0.137701, -0.188666, 0.317977, -0.310985, 0.165683, -0.505208, 0.442026, -0.26397, 0.24056, -0.176603, -0.138721, 0.143098, -0.151549, -0.138721, -0.176603, -0.333851, 0.667206, -0.688368, -0.723711, 0.115759, 0.115759, 0.115759, 0.149637, 0.105139, 0.151309, 0.139859, 0.139859, 0.151309, 0.386859, 0.386859]"
Cc1cccc(C([NH3+])C(C)(C)c2ccccc2)c1C,"[-0.367719, 0.10344, -0.163801, -0.101176, -0.162053, -0.023637, 0.096014, -0.461356, 0.140102, -0.398684, -0.398684, 0.044293, -0.131892, -0.094277, -0.103953, -0.094277, -0.131892, 0.06755, -0.379303, 0.117582, 0.117582, 0.117582, 0.106702, 0.105116, 0.120943, 0.097324, 0.39334, 0.39334, 0.39334, 0.120627, 0.120627, 0.120627, 0.120627, 0.120627, 0.120627, 0.102984, 0.101487, 0.103024, 0.101487, 0.102984, 0.12091, 0.12091, 0.12091]"
O=C([O-])Cc1n[nH]c(Cl)c1Cc1ccccn1,"[-0.854037, 0.745736, -0.7933, -0.323024, 0.182476, -0.429437, -0.140763, 0.154069, -0.063718, -0.116475, -0.198502, 0.270236, -0.197512, -0.028011, -0.157673, 0.10438, -0.462839, 0.127111, 0.127111, 0.375476, 0.108456, 0.108456, 0.129518, 0.118797, 0.12504, 0.08843]"
[NH3+]CC1(CO)CC1c1cc(Cl)c2c(c1)OCCCO2,"[-0.431505, 0.007481, 0.055047, 0.088671, -0.611342, -0.307052, -0.10631, 0.12021, -0.235518, 0.073788, -0.117656, 0.064706, 0.173127, -0.262772, -0.270895, 0.071981, -0.209043, 0.077883, -0.27309, 0.394828, 0.394828, 0.394828, 0.093938, 0.093938, 0.057076, 0.057076, 0.438084, 0.134459, 0.134459, 0.116598, 0.136543, 0.140919, 0.077671, 0.077671, 0.097863, 0.097863, 0.076823, 0.076823]"
Cn1ccsc1=NC(=O)c1cc(F)c(F)c(F)c1F,"[-0.223741, 0.050553, -0.037676, -0.229748, 0.058638, 0.297143, -0.574374, 0.587214, -0.634518, -0.121959, -0.195394, 0.186317, -0.124951, 0.097989, -0.09673, 0.081684, -0.097052, 0.182058, -0.117125, 0.130347, 0.130347, 0.130347, 0.165296, 0.194863, 0.160472]"
CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)[O-])S3,"[-0.3199, -0.128528, 0.187909, -0.386316, -0.228914, 0.095473, -0.159418, -0.078797, -0.114215, -0.106785, -0.02759, 0.242028, -0.502618, 0.315617, -0.150651, 0.512778, -0.620506, -0.223002, -0.007058, -0.13312, 0.709871, -0.819267, -0.780954, -0.045818, 0.102318, 0.102318, 0.102318, 0.071725, 0.071725, 0.109541, 0.109541, 0.109541, 0.099368, 0.099368, 0.116478, 0.1081, 0.111861, 0.101469, 0.101099, 0.101099, 0.151907]"
CC1COc2c(cc(Cl)cc2C(F)(F)F)NC1=O,"[-0.341714, -0.095351, 0.048694, -0.239279, 0.165834, 0.153392, -0.226957, 0.153867, -0.135409, -0.160008, -0.212224, 0.784775, -0.246684, -0.25855, -0.26101, -0.397912, 0.581119, -0.658687, 0.1151, 0.1151, 0.1151, 0.125735, 0.094272, 0.094272, 0.172438, 0.148285, 0.3658]"
Cc1cc(C)c(C(=O)N2CCOC(C3CCCO3)C2)c(C)c1,"[-0.37532, 0.179162, -0.239361, 0.149475, -0.374766, -0.200997, 0.523645, -0.681037, -0.14829, -0.064177, 0.050434, -0.360929, 0.113532, 0.142774, -0.182512, -0.152239, 0.078781, -0.382477, -0.092541, 0.155484, -0.37718, -0.237183, 0.119858, 0.119858, 0.119858, 0.117221, 0.123313, 0.123313, 0.123313, 0.092513, 0.092513, 0.080421, 0.080421, 0.062912, 0.053383, 0.094078, 0.094078, 0.08649, 0.08649, 0.057258, 0.057258, 0.102007, 0.102007, 0.123313, 0.123313, 0.123313, 0.117221]"
[n+]12c3c(n(C)c1[NH+]=C1N(c4c(cccc4)N1C)C2)cccc3,"[-0.103103, 0.103008, 0.083237, -0.007915, -0.238785, 0.407605, -0.391378, 0.40698, -0.105051, 0.104786, 0.083353, -0.151582, -0.086706, -0.081071, -0.164667, -0.011424, -0.242366, 0.089455, -0.159162, -0.082799, -0.086038, -0.163202, 0.148343, 0.164755, 0.157867, 0.403589, 0.148323, 0.126584, 0.125551, 0.162007, 0.150883, 0.173051, 0.15328, 0.16243, 0.156406, 0.150578, 0.125633, 0.125524, 0.162023]"
C[C@@](O)(c1ccc(F)c(C(N)=[NH2+])c1)C(F)(F)F,"[-0.43347, 0.19926, -0.590189, 0.007589, -0.068847, -0.216382, 0.294746, -0.144901, -0.168551, 0.56385, -0.645645, -0.625883, -0.102357, 0.672743, -0.242931, -0.242931, -0.242931, 0.144971, 0.144971, 0.144971, 0.457655, 0.137972, 0.169093, 0.415392, 0.415392, 0.408042, 0.408042, 0.14033]"
s1c2c(nc1NC1=NC(=O)CS1)ccc1oc(=O)ccc21,"[0.01845, -0.04434, 0.18051, -0.460872, 0.329868, -0.315109, 0.400699, -0.614669, 0.660499, -0.630174, -0.303382, -0.028955, -0.104079, -0.198114, 0.253792, -0.251023, 0.637712, -0.648193, -0.280696, 0.006879, -0.046108, 0.408982, 0.19513, 0.19513, 0.144891, 0.158948, 0.178125, 0.156098]"
COCn1c(I)c(C(=O)[O-])c2ccccc12,"[-0.126009, -0.322613, 0.146649, -0.097186, 0.076523, -0.016617, -0.218847, 0.724376, -0.813956, -0.837796, 0.009763, -0.126961, -0.125861, -0.100636, -0.192786, 0.123566, 0.09361, 0.089936, 0.111316, 0.069538, 0.084948, 0.109253, 0.104385, 0.107746, 0.127657]"
Cc1ccc(N2CN(C(C)C)S(=O)(=O)c3cccnc32)cc1,"[-0.379966, 0.155657, -0.146884, -0.181692, 0.156069, -0.203652, 0.078566, -0.361864, 0.235424, -0.391558, -0.391558, 1.173696, -0.636485, -0.636485, -0.273905, 0.003539, -0.184807, 0.152093, -0.428538, 0.354979, -0.181692, -0.146884, 0.119841, 0.119841, 0.119841, 0.11489, 0.13304, 0.109214, 0.109214, 0.058967, 0.120381, 0.120381, 0.120381, 0.120381, 0.120381, 0.120381, 0.142893, 0.136593, 0.101398, 0.13304, 0.11489]"
O=C(Nc1nc(C(F)(F)F)n2c1CNCC2)c1ccccc1,"[-0.639039, 0.556332, -0.411545, 0.261937, -0.511512, 0.032619, 0.740635, -0.244132, -0.244132, -0.244132, 0.018455, 0.021873, -0.016744, -0.49159, 0.0027, -0.065169, -0.057468, -0.112097, -0.093552, -0.08872, -0.093552, -0.112097, 0.368289, 0.086595, 0.086595, 0.305877, 0.078465, 0.078465, 0.102459, 0.102459, 0.120341, 0.114293, 0.11246, 0.114293, 0.120341]"
Cn1cc(COc2c(N)cc(Cl)cc2Br)cn1,"[-0.261062, 0.245523, -0.127239, -0.049683, 0.055898, -0.302286, 0.062951, 0.250149, -0.657337, -0.297768, 0.181447, -0.143946, -0.26903, 0.044565, -0.091142, -0.05191, -0.444621, 0.132238, 0.132238, 0.132238, 0.148529, 0.071606, 0.071606, 0.361222, 0.361222, 0.155364, 0.147559, 0.141673]"
[NH3+]CCn1cc(S(=O)(=O)c2cccs2)c2ccccc12,"[-0.445797, 0.025001, -0.087089, 0.015237, -0.006156, -0.287064, 1.133315, -0.667006, -0.667006, -0.228841, -0.078039, -0.110867, -0.147675, 0.148638, 0.01784, -0.135721, -0.109405, -0.092895, -0.18559, 0.108386, 0.404336, 0.404336, 0.404336, 0.10372, 0.10372, 0.126799, 0.126799, 0.173768, 0.153779, 0.147854, 0.186803, 0.106163, 0.110677, 0.110417, 0.137229]"
Nc1c(C(=O)Nc2ccccc2Cl)oc2ccccc12,"[-0.599977, 0.22681, -0.120178, 0.509148, -0.662329, -0.434103, 0.180965, -0.17385, -0.095871, -0.09471, -0.154285, 0.063771, -0.116506, -0.202527, 0.225046, -0.209894, -0.073339, -0.13298, -0.099146, -0.110988, 0.363121, 0.363121, 0.353123, 0.138452, 0.114389, 0.116338, 0.131047, 0.14622, 0.110899, 0.110944, 0.127291]"
[O-]C(=O)c1c2c(c(O)cc1)CC(C1CC=C(C)CC1)(C)O2,"[-0.822415, 0.735194, -0.831476, -0.227189, 0.210763, -0.132401, 0.301703, -0.552252, -0.293997, -0.088459, -0.230619, 0.326312, -0.059693, -0.130524, -0.21173, 0.123647, -0.380642, -0.160573, -0.146077, -0.426373, -0.302715, 0.466066, 0.139121, 0.116474, 0.106302, 0.109345, 0.070527, 0.07392, 0.079046, 0.096616, 0.111604, 0.111488, 0.11275, 0.084505, 0.080767, 0.077255, 0.080062, 0.123692, 0.128364, 0.131613]"
COc1c(C)cc(Cl)cc1C(CC(=O)[O-])C(C)(C)C,"[-0.133911, -0.223334, 0.12199, 0.074786, -0.359439, -0.22834, 0.144298, -0.164266, -0.213393, 0.010966, -0.019808, -0.316218, 0.744752, -0.862293, -0.835496, 0.237451, -0.381481, -0.381481, -0.381481, 0.099541, 0.099541, 0.099541, 0.122819, 0.122819, 0.122819, 0.135936, 0.126561, 0.060879, 0.106909, 0.106909, 0.106936, 0.106936, 0.106936, 0.106936, 0.106936, 0.106936, 0.106936, 0.106936, 0.106936]"
COc1cc(Br)c(C(C)O)cc1OC,"[-0.130725, -0.187825, 0.163072, -0.274875, 0.080903, -0.143035, -0.009451, 0.294835, -0.408869, -0.648153, -0.245587, 0.153692, -0.241348, -0.125204, 0.103108, 0.103108, 0.103108, 0.141019, 0.032937, 0.11796, 0.11796, 0.11796, 0.437049, 0.139041, 0.103108, 0.103108, 0.103108]"
Cc1nc2scnn2c1C(=O)N1CC[NH2+]CC1,"[-0.392445, 0.247489, -0.54219, 0.200312, 0.099023, 0.000761, -0.232188, 0.11913, -0.143813, 0.499931, -0.668625, -0.134921, -0.060901, -0.02798, -0.197097, -0.02798, -0.060901, 0.139448, 0.139448, 0.139448, 0.20948, 0.108641, 0.108641, 0.125843, 0.125843, 0.378317, 0.378317, 0.125843, 0.125843, 0.108641, 0.108641]"
CCN(c1ncnc2sc(C(=O)[O-])c(C)c12)C(C)(C)C,"[-0.355293, 0.046842, -0.299632, 0.376507, -0.462611, 0.27274, -0.456537, 0.199682, 0.042214, -0.174438, 0.728028, -0.796068, -0.803065, 0.115265, -0.361906, -0.14278, 0.357176, -0.412612, -0.412612, -0.412612, 0.111596, 0.111596, 0.111596, 0.055221, 0.055221, 0.09589, 0.121268, 0.121268, 0.121268, 0.11631, 0.11631, 0.11631, 0.11631, 0.11631, 0.11631, 0.11631, 0.11631, 0.11631]"
O=c1[nH]c(N)nc2n(COCC(CO)(CO)C)cnc12,"[-0.698656, 0.554395, -0.465605, 0.627646, -0.683334, -0.615848, 0.297151, -0.09498, 0.126726, -0.301053, 0.011313, 0.078441, 0.09441, -0.627194, 0.071317, -0.590165, -0.378933, 0.126873, -0.49032, -0.112366, 0.407003, 0.394301, 0.400732, 0.091796, 0.114387, 0.075508, 0.060167, 0.039555, 0.058417, 0.387846, 0.056878, 0.06066, 0.436244, 0.113827, 0.110157, 0.099007, 0.163696]"
O=C1CCCN1CC([NH2+]Cc1noc2c1CCCC2)c1ccccc1,"[-0.679052, 0.537576, -0.264932, -0.123594, -0.026171, -0.143041, -0.086417, 0.072852, -0.218486, -0.049889, 0.161523, -0.342703, -0.087418, 0.205783, -0.114833, -0.129669, -0.128446, -0.108718, -0.202472, 0.026157, -0.126955, -0.087782, -0.095726, -0.091666, -0.13816, 0.125064, 0.125064, 0.087988, 0.087988, 0.076636, 0.076636, 0.113062, 0.113062, 0.119835, 0.357525, 0.357525, 0.157083, 0.157083, 0.090236, 0.090236, 0.077834, 0.077834, 0.079019, 0.079019, 0.11228, 0.11228, 0.120081, 0.109689, 0.109404, 0.109689, 0.120081]"
Nc1oc2cc(=O)ccc-2cc1C1N=c2ccccc2=N1,"[-0.615786, 0.490225, -0.199314, 0.273915, -0.401077, 0.456666, -0.762829, -0.257688, -0.076005, -0.064864, -0.039599, -0.182022, 0.230814, -0.463764, 0.228428, -0.160875, -0.04862, -0.04862, -0.160875, 0.228428, -0.463764, 0.406237, 0.406237, 0.160734, 0.124335, 0.120728, 0.145697, 0.144472, 0.134676, 0.129718, 0.129718, 0.134676]"
ClC1c2c(cc(C([O-])=O)cc2)N2C(=O)CC2C1,"[-0.228038, 0.115866, -0.025614, 0.163909, -0.187921, -0.041469, 0.691787, -0.822857, -0.820257, -0.115595, -0.119557, -0.231111, 0.57609, -0.587352, -0.346061, 0.148809, -0.232459, 0.109822, 0.115873, 0.111407, 0.113525, 0.150377, 0.161132, 0.075256, 0.118838, 0.105599]"
CC1Cc2nc(N)nn2CC1c1cccc2cccnc12,"[-0.356727, 0.06082, -0.250479, 0.327612, -0.679395, 0.555724, -0.738075, -0.575908, 0.113743, -0.076396, -0.059254, 0.020357, -0.130424, -0.092058, -0.143151, 0.03106, -0.077397, -0.150342, 0.114329, -0.407041, 0.159157, 0.109164, 0.109164, 0.109164, 0.060883, 0.123952, 0.123952, 0.383996, 0.383996, 0.097675, 0.097675, 0.061514, 0.117696, 0.115397, 0.121013, 0.121013, 0.128604, 0.088988]"
COC(=O)C1C(NC(=O)C2CCCC2)CCN1C(C)=O,"[-0.126592, -0.251572, 0.585347, -0.590625, -0.071723, 0.170552, -0.446838, 0.567741, -0.670337, -0.096653, -0.141895, -0.112406, -0.112406, -0.141895, -0.191414, -0.011632, -0.16931, 0.597453, -0.480684, -0.685874, 0.11608, 0.11608, 0.11608, 0.111734, 0.074506, 0.345762, 0.096588, 0.073989, 0.073989, 0.064273, 0.064273, 0.064273, 0.064273, 0.073989, 0.073989, 0.107217, 0.107217, 0.079754, 0.079754, 0.158979, 0.158979, 0.158979]"
Cc1nn2c(S(=O)(=O)Nc3ccccc3C)c(C(C)C)nc2s1,"[-0.407899, 0.257635, -0.273768, 0.127941, -0.228664, 1.220267, -0.64324, -0.64324, -0.570293, 0.164459, -0.177325, -0.093286, -0.090473, -0.151014, 0.087705, -0.367579, 0.214656, 0.062372, -0.350816, -0.350816, -0.476839, 0.215415, 0.059768, 0.163934, 0.163934, 0.163934, 0.382479, 0.125549, 0.1075, 0.108414, 0.114043, 0.116177, 0.116177, 0.116177, 0.074534, 0.110364, 0.110364, 0.110364, 0.110364, 0.110364, 0.110364]"
CNC(=O)c1cnc(C(F)(F)F)c(OC2CC2)c1,"[-0.157779, -0.348488, 0.543935, -0.68358, -0.039962, 0.048221, -0.330794, -0.062951, 0.762755, -0.252382, -0.251791, -0.25519, 0.242902, -0.232109, 0.15483, -0.270131, -0.258887, -0.180456, 0.101731, 0.111778, 0.106642, 0.363395, 0.116969, 0.095204, 0.134351, 0.130795, 0.135926, 0.122608, 0.15246]"
Nn1c(NCc2ccc3c(c2)OCO3)nncc1=O,"[-0.544977, 0.001773, 0.445281, -0.35319, -5.3e-05, 0.067608, -0.153238, -0.201718, 0.159489, 0.161349, -0.251813, -0.279815, 0.226243, -0.280163, -0.436729, -0.165318, -0.148645, 0.483725, -0.638057, 0.340282, 0.340282, 0.324995, 0.082384, 0.082384, 0.121016, 0.144482, 0.14894, 0.089429, 0.089429, 0.144627]"
COc1cc(C)cc2c(C3(C[NH3+])CC3)c(C)n(C)c12,"[-0.129692, -0.205702, 0.191907, -0.346591, 0.154123, -0.365202, -0.260738, -0.015739, -0.1831, 0.114326, 0.001675, -0.433689, -0.266481, -0.266481, 0.152938, -0.386126, 0.003617, -0.216198, -0.030983, 0.102946, 0.102946, 0.102946, 0.124308, 0.114525, 0.114525, 0.114525, 0.110453, 0.096177, 0.096177, 0.394492, 0.394492, 0.394492, 0.123658, 0.123658, 0.123658, 0.123658, 0.131013, 0.131013, 0.131013, 0.112487, 0.112487, 0.112487]"
Cc1c(C([NH3+])CO)cc(Cl)c(N2CCCCC2)c1Cl,"[-0.379264, 0.075271, -0.004608, 0.102971, -0.462156, 0.052779, -0.613934, -0.21758, 0.097251, -0.122547, 0.059737, -0.215313, -0.016353, -0.155525, -0.107385, -0.134829, -0.018964, 0.018988, -0.062223, 0.123021, 0.140947, 0.123994, 0.115321, 0.406325, 0.384931, 0.402185, 0.081133, 0.09399, 0.439039, 0.14651, 0.052046, 0.06705, 0.060492, 0.081519, 0.063193, 0.065596, 0.071318, 0.07667, 0.064812, 0.043591]"
Cc1ccc(-c2ocnc2C(=O)OC(C)CCN2CCCC2=O)cc1,"[-0.380449, 0.176684, -0.161885, -0.103794, -0.004349, 0.196256, -0.163306, 0.2399, -0.448104, -0.064005, 0.604986, -0.592847, -0.315175, 0.267984, -0.411361, -0.225486, -0.01577, -0.143884, -0.025823, -0.122322, -0.265364, 0.547077, -0.710291, -0.110671, -0.156621, 0.123098, 0.123098, 0.123098, 0.119048, 0.117256, 0.166621, 0.052915, 0.129321, 0.129321, 0.129321, 0.098714, 0.098714, 0.084976, 0.084976, 0.074921, 0.074921, 0.086869, 0.086869, 0.124131, 0.124131, 0.117256, 0.119048]"
S(=O)(=O)(c1ccccc1)CCC(=O)/C=C/c1ccccc1,"[1.135261, -0.6712, -0.67168, -0.122899, -0.076427, -0.088593, -0.058927, -0.084572, -0.082839, -0.303431, -0.234717, 0.536366, -0.568924, -0.273042, -0.015148, 0.076598, -0.130125, -0.097416, -0.090382, -0.09243, -0.134206, 0.125827, 0.126289, 0.121314, 0.124981, 0.129926, 0.162353, 0.161584, 0.141304, 0.140009, 0.139387, 0.109316, 0.115526, 0.112431, 0.111084, 0.109217, 0.118184]"
O=c1nc2c(cn1[C@@H]1O[C@H](CO)[C@@H](O)C1)[C@@H](O)CO2,"[-0.678586, 0.664596, -0.649195, 0.465772, -0.219859, 0.102112, -0.168852, 0.315325, -0.341573, 0.093166, 0.05538, -0.615281, 0.225086, -0.646895, -0.283004, 0.234847, -0.651405, 0.003016, -0.238915, 0.14597, 0.060897, 0.069942, 0.076646, 0.069071, 0.437545, 0.050861, 0.439676, 0.124598, 0.126311, 0.064434, 0.453012, 0.107438, 0.107862]"
CC(C)n1cc(Br)c2c(Cl)ncnc12,"[-0.391531, 0.22069, -0.391531, -0.052587, -0.069583, 0.001363, -0.08662, -0.172114, 0.332875, -0.098086, -0.492773, 0.284236, -0.4698, 0.31352, 0.123101, 0.123101, 0.123101, 0.062672, 0.123101, 0.123101, 0.123101, 0.168915, 0.101747]"
Cc1cc(-c2cn3ccccc3c2C[NH3+])ccc1F,"[-0.355579, 0.048366, -0.18359, 0.058616, -0.030591, -0.183153, 0.087564, -0.02623, -0.171187, -0.094272, -0.175755, 0.095653, -0.167397, 0.037453, -0.439471, -0.128616, -0.22539, 0.2256, -0.159449, 0.122611, 0.122611, 0.122611, 0.118299, 0.14271, 0.138816, 0.125841, 0.11168, 0.13587, 0.107346, 0.107346, 0.388022, 0.388022, 0.388022, 0.121327, 0.146296]"
S=c1sc(N)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.579845, 0.15803, 0.019432, 0.394641, -0.630746, -0.47958, 0.09886, 0.220782, -0.358436, 0.121935, 0.06802, -0.608412, 0.121935, -0.608567, 0.137814, -0.596159, 0.412272, 0.412272, 0.087587, 0.058956, 0.059289, 0.059289, 0.437434, 0.058956, 0.427067, 0.081115, 0.426057]"
CC(C)(C)Nc1nc(CCOc2ccccc2)no1,"[-0.421618, 0.413217, -0.421618, -0.421618, -0.447213, 0.581912, -0.679136, 0.403738, -0.234993, 0.080985, -0.280184, 0.265904, -0.239494, -0.070125, -0.149141, -0.070125, -0.239494, -0.422343, -0.113902, 0.122464, 0.122464, 0.122464, 0.122464, 0.122464, 0.122464, 0.122464, 0.122464, 0.122464, 0.374576, 0.130258, 0.130258, 0.073112, 0.073112, 0.130765, 0.107292, 0.10564, 0.107292, 0.130765]"
CC(NC(=O)Oc1ccccn1)(C(F)(F)F)C(F)(F)F,"[-0.413218, -0.005368, -0.478718, 0.76156, -0.614965, -0.343361, 0.418461, -0.238926, -0.005787, -0.161263, 0.126649, -0.475735, 0.715983, -0.229174, -0.229174, -0.229174, 0.715983, -0.229174, -0.229174, -0.229174, 0.154771, 0.154771, 0.154771, 0.380436, 0.165503, 0.130216, 0.133117, 0.100163]"
[NH3+]CC(F)(F)CNC(=O)c1ccc(I)cc1,"[-0.427516, -0.138385, 0.510409, -0.232357, -0.235351, -0.133842, -0.379946, 0.552701, -0.672361, -0.055744, -0.084268, -0.122135, 0.074338, -0.102847, -0.12384, -0.077399, 0.406694, 0.406694, 0.406694, 0.160419, 0.160419, 0.126144, 0.126144, 0.334847, 0.126541, 0.133703, 0.133703, 0.126541]"
CCN(CC)c1nc2n(c(=O)n1)C(C#N)CS2,"[-0.355372, 0.029339, -0.120752, 0.029339, -0.355372, 0.551411, -0.529975, 0.353758, -0.225865, 0.69451, -0.681575, -0.684022, 0.118119, 0.31831, -0.467991, -0.19926, 0.012676, 0.116167, 0.116167, 0.116167, 0.081715, 0.081715, 0.081715, 0.081715, 0.116167, 0.116167, 0.116167, 0.164718, 0.162071, 0.162071]"
CCC1CN(CC(OC)OC)c2ccc(OC)cc2N1,"[-0.326591, -0.126056, 0.145749, -0.095014, -0.214293, -0.127527, 0.318932, -0.339463, -0.125826, -0.339463, -0.125826, 0.050454, -0.169118, -0.285839, 0.256492, -0.263945, -0.125005, -0.349953, 0.184499, -0.447935, 0.104622, 0.104622, 0.104622, 0.077642, 0.077642, 0.041383, 0.079903, 0.079903, 0.086298, 0.086298, 0.051801, 0.099895, 0.099895, 0.099895, 0.099895, 0.099895, 0.099895, 0.12133, 0.125143, 0.103207, 0.103207, 0.103207, 0.146825, 0.308704]"
Cn1c(C(C)(C)[NH3+])nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,"[-0.242603, -0.055606, 0.234637, 0.320388, -0.428206, -0.428206, -0.501122, -0.390394, 0.009733, 0.553891, -0.668997, -0.380082, -0.000798, 0.04241, -0.107841, -0.233468, 0.293792, -0.170774, -0.233468, -0.107841, 0.124904, -0.443094, 0.424007, -0.606102, 0.141952, 0.141952, 0.141952, 0.141203, 0.141203, 0.141203, 0.141203, 0.141203, 0.141203, 0.404867, 0.404867, 0.404867, 0.346317, 0.086828, 0.086828, 0.120529, 0.148248, 0.148248, 0.120529, 0.449637]"
[NH3+]C(c1nnc(-c2cncs2)o1)c1ccccc1O,"[-0.457727, 0.084669, 0.323103, -0.310645, -0.321186, 0.377814, -0.138123, 0.070079, -0.366587, 0.034828, 0.144964, -0.204097, -0.102366, -0.122334, -0.13715, -0.056024, -0.250575, 0.304051, -0.524237, 0.408913, 0.391642, 0.411961, 0.148251, 0.143966, 0.186881, 0.122242, 0.110565, 0.114083, 0.148499, 0.464541]"
CCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F,"[-0.363835, 0.121122, -0.263341, 0.555079, -0.564302, 0.048011, -0.514267, -0.220686, 0.175775, -0.394191, -0.013871, -0.219476, 0.096593, -0.198338, -0.116758, -0.13973, -0.145906, -0.004784, 0.691407, -0.238797, -0.238797, -0.238797, 0.121166, 0.121166, 0.121166, 0.08072, 0.08072, 0.442882, 0.137991, 0.137991, 0.137991, 0.121193, 0.121193, 0.121193, 0.123463, 0.10495, 0.103152, 0.110945]"
[O-]C(=O)C1=CC(/C=C/c2c3c(ncc2)cccc3)ON1,"[-0.798259, 0.683271, -0.808522, 0.036876, -0.249793, 0.219709, -0.138342, -0.139761, 0.121063, -0.013746, 0.216266, -0.482936, 0.135964, -0.206332, -0.177461, -0.074188, -0.098255, -0.121248, -0.260891, -0.308156, 0.163586, 0.066026, 0.119428, 0.130214, 0.090524, 0.13541, 0.117917, 0.114454, 0.115451, 0.102688, 0.309048]"
Cc1cnc(-n2ccn(C3CC[NH2+]C3)c2=O)s1,"[-0.355909, 0.061486, -0.043092, -0.457046, 0.287587, -0.141959, -0.097356, -0.096024, -0.130529, 0.121242, -0.211033, 0.00436, -0.200927, -0.070059, 0.564792, -0.646074, -0.001121, 0.132292, 0.132292, 0.132292, 0.131197, 0.155158, 0.177461, 0.086931, 0.117844, 0.117844, 0.107517, 0.107517, 0.383345, 0.383345, 0.123314, 0.123314]"
Cc1ccc(S(=O)(=O)Oc2cccnc2)c(C)c1F,"[-0.371519, 0.099343, -0.138164, -0.079542, -0.182233, 1.231112, -0.58676, -0.58676, -0.36725, 0.253831, -0.151531, -0.113534, 0.075926, -0.387255, -0.02999, 0.088675, -0.379537, 0.167092, -0.132163, 0.134505, 0.134505, 0.134505, 0.142138, 0.138715, 0.157042, 0.131329, 0.093837, 0.114118, 0.136522, 0.136522, 0.136522]"
O=C1CC2C=CC=CC2N1Cn1nnc2ccccc12,"[-0.672554, 0.576595, -0.29589, 0.023828, -0.115363, -0.132321, -0.088303, -0.172771, 0.108558, -0.21588, 0.041173, 0.064356, -0.144057, -0.332376, 0.123767, -0.134812, -0.101512, -0.076026, -0.164312, 0.070452, 0.138698, 0.138698, 0.084199, 0.104989, 0.10986, 0.110432, 0.113371, 0.056926, 0.134588, 0.134588, 0.136227, 0.115664, 0.121268, 0.137937]"
S(C(C)C)C[C@H](NC(=O)/C=C/c1c(=O)[nH]c(=O)[nH]c1C)CO,"[-0.258328, 0.140065, -0.361214, -0.361214, -0.192815, 0.144067, -0.423991, 0.585281, -0.703667, -0.28137, 0.001306, -0.241317, 0.585831, -0.65336, -0.480073, 0.731087, -0.699168, -0.417552, 0.369021, -0.422251, 0.070276, -0.625807, 0.069637, 0.11353, 0.11353, 0.11353, 0.11353, 0.11353, 0.11353, 0.108802, 0.108802, 0.071981, 0.349616, 0.150659, 0.095933, 0.407597, 0.390633, 0.157308, 0.157308, 0.157308, 0.068178, 0.068178, 0.452074]"
CC(C)(C)OC(=O)N1CCC(F)(F)C2(CC[NH2+]CC2)C1,"[-0.431639, 0.453981, -0.431639, -0.431639, -0.341552, 0.695834, -0.682179, -0.231902, 0.012767, -0.316121, 0.513602, -0.242695, -0.242695, -0.007948, -0.201537, -0.00086, -0.196128, -0.00086, -0.201537, -0.068073, 0.125594, 0.125594, 0.125594, 0.125594, 0.125594, 0.125594, 0.125594, 0.125594, 0.125594, 0.083768, 0.083768, 0.133688, 0.133688, 0.111257, 0.111257, 0.104442, 0.104442, 0.375048, 0.375048, 0.104442, 0.104442, 0.111257, 0.111257, 0.087335, 0.087335]"
CCOC(=O)c1nnc(-c2cccs2)nc1N1CC(C)OC(C)C1,"[-0.371775, 0.124697, -0.286967, 0.581772, -0.599287, -0.082755, -0.161037, -0.336542, 0.379827, -0.097532, -0.100709, -0.118277, -0.156935, 0.102266, -0.425269, 0.332812, -0.078328, -0.112835, 0.241871, -0.401927, -0.391787, 0.241871, -0.401927, -0.112835, 0.122699, 0.122699, 0.122699, 0.080104, 0.080104, 0.12815, 0.140055, 0.173342, 0.107556, 0.107556, 0.041545, 0.12474, 0.12474, 0.12474, 0.041545, 0.12474, 0.12474, 0.12474, 0.107556, 0.107556]"
Fc1cc2c(cc1)C([C@H](c1nccnc1OC)C)=C(CC[NH+](C)C)C2,"[-0.176981, 0.28998, -0.29537, 0.102988, -0.012368, -0.101772, -0.250601, -0.050375, 0.004313, 0.116311, -0.322419, -0.006671, 0.061649, -0.426114, 0.332905, -0.191805, -0.123992, -0.351777, 0.061194, -0.206571, -0.035667, 0.072199, -0.244544, -0.248401, -0.229078, 0.154515, 0.098947, 0.143871, 0.087151, 0.105048, 0.108775, 0.116698, 0.101879, 0.104001, 0.11271, 0.11629, 0.10224, 0.104776, 0.107916, 0.096005, 0.121265, 0.337112, 0.139304, 0.150527, 0.145019, 0.138501, 0.14775, 0.145354, 0.123602, 0.123712]"
FC(F)(F)c1nnc2n1N=C(Nc1ccccc1)CS2,"[-0.237689, 0.749434, -0.237689, -0.237689, 0.01651, -0.289521, -0.344278, 0.178936, 0.146529, -0.407307, 0.409157, -0.388155, 0.220849, -0.188359, -0.081652, -0.117351, -0.081652, -0.188359, -0.273838, 0.036412, 0.363735, 0.124747, 0.113115, 0.109177, 0.113115, 0.124747, 0.183537, 0.183537]"
CCOC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2CC(C)C,"[-0.363489, 0.118037, -0.250452, 0.531468, -0.560307, 0.18237, -0.197883, -0.260464, 0.581834, -0.602907, -0.225422, 0.193861, -0.180737, -0.048524, -0.113061, -0.069418, -0.146908, 0.509492, -0.616451, -0.210272, -0.055137, 0.10353, -0.365955, -0.365955, 0.120976, 0.120976, 0.120976, 0.079106, 0.079106, 0.120363, 0.120363, 0.146547, 0.146547, 0.133271, 0.121256, 0.118824, 0.116903, 0.085755, 0.085755, 0.053575, 0.107075, 0.107075, 0.107075, 0.107075, 0.107075, 0.107075]"
Clc1ccc(C(=O)NN2C(N)=C(c3ccccc3)C(=O)C2)cc1,"[-0.144428, 0.161525, -0.156177, -0.091439, -0.058899, 0.56169, -0.652333, -0.329998, -0.072925, 0.377626, -0.585512, -0.321012, 0.118628, -0.159981, -0.09497, -0.112215, -0.102677, -0.15628, 0.441894, -0.652538, -0.192631, -0.086735, -0.155022, 0.140247, 0.134753, 0.352815, 0.382818, 0.374108, 0.108496, 0.105038, 0.102769, 0.107735, 0.113253, 0.150574, 0.120735, 0.131211, 0.139858]"
O=C(O[C@H]1C=C[C@@H](O)[C@H]2[C@H]3C=C[C@@H]([C@@H]12)C3)C(C)(C)C,"[-0.61101, 0.598705, -0.283477, 0.202244, -0.174309, -0.176754, 0.256805, -0.647359, -0.096715, -0.004634, -0.16188, -0.146459, 0.000488, -0.075141, -0.191645, 0.140946, -0.377352, -0.377352, -0.377352, 0.056886, 0.117304, 0.119448, 0.053353, 0.418202, 0.068239, 0.072173, 0.113565, 0.113565, 0.070336, 0.072893, 0.086533, 0.086533, 0.117024, 0.117024, 0.117024, 0.117024, 0.117024, 0.117024, 0.117024, 0.117024, 0.117024]"
NS(=O)(=O)NC(Cn1cnc2ccccc12)c1ccc(F)cc1,"[-0.818777, 1.392152, -0.671316, -0.671316, -0.592491, 0.123552, -0.088692, -0.03301, 0.149315, -0.577008, 0.153708, -0.169228, -0.116756, -0.098964, -0.171279, 0.082804, 0.004337, -0.105051, -0.225597, 0.300067, -0.175569, -0.225597, -0.105051, 0.407112, 0.407112, 0.363563, 0.080107, 0.115449, 0.115449, 0.151653, 0.12232, 0.106074, 0.10768, 0.126353, 0.125463, 0.142984, 0.142984, 0.125463]"
O=C([O-])C12C[NH2+]CC1CN(c1nc3ccccc3o1)C2,"[-0.786286, 0.673217, -0.798414, -0.038554, -0.044714, -0.1804, -0.031593, -0.026591, -0.036456, -0.167433, 0.506158, -0.633952, 0.151213, -0.169828, -0.116591, -0.110286, -0.194287, 0.169265, -0.250908, -0.050955, 0.123939, 0.123939, 0.362266, 0.362266, 0.114482, 0.114482, 0.090437, 0.088775, 0.088775, 0.126398, 0.110246, 0.108085, 0.140891, 0.091207, 0.091207]"
S(SC)C(C([O-])=O)(CC([O-])=O)CC([O-])=O,"[-0.149106, -0.044027, -0.359403, 0.086948, 0.682214, -0.781178, -0.821274, -0.323214, 0.745926, -0.799348, -0.887597, -0.331671, 0.744122, -0.779899, -0.863021, 0.13539, 0.15551, 0.134573, 0.115489, 0.115493, 0.118442, 0.105632]"
O=C(c1ccco1)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1,"[-0.656381, 0.470233, 0.062009, -0.191298, -0.193554, 0.034697, -0.148268, -0.140773, -0.024952, -0.205946, 0.084519, 0.251579, -0.137649, -0.336534, 0.277264, -0.009473, -0.073967, -0.228694, 0.310217, -0.16481, -0.228694, -0.073967, -0.372047, -0.205946, -0.024952, 0.165213, 0.154775, 0.144343, 0.094931, 0.094931, 0.106617, 0.106617, 0.105725, 0.117982, 0.157589, 0.157589, 0.117982, 0.106617, 0.106617, 0.094931, 0.094931]"
c1cc2c(cc1C1C[NH2+]CC3CCC[NH+]13)CCCS2,"[-0.15154, -0.132346, 0.018994, 0.069874, -0.188008, 0.019779, 0.025285, -0.06771, -0.185787, -0.092872, 0.110052, -0.172695, -0.130452, -0.042696, -0.023474, -0.159219, -0.114836, -0.12948, -0.132389, 0.140176, 0.122417, 0.129767, 0.130812, 0.136151, 0.136151, 0.384254, 0.384254, 0.143441, 0.143441, 0.115282, 0.09971, 0.09971, 0.093948, 0.093948, 0.11553, 0.11553, 0.320062, 0.091588, 0.091588, 0.085931, 0.085931, 0.10995, 0.10995]"
CC(C)(C)OC(=O)c1c(Cl)cccc1C(=O)[O-],"[-0.427346, 0.453551, -0.434365, -0.432682, -0.347578, 0.642194, -0.599982, -0.142935, 0.131715, -0.109452, -0.152885, -0.065618, -0.101293, -0.044927, 0.674207, -0.750609, -0.822608, 0.129352, 0.126369, 0.125893, 0.133634, 0.121585, 0.124785, 0.126719, 0.133971, 0.123913, 0.145123, 0.124271, 0.114998]"
O=C([O-])c1sc(=O)n(CCO)c1-c1ccco1,"[-0.802672, 0.732954, -0.78532, -0.208193, 0.011084, 0.447597, -0.592875, -0.116749, -0.050088, 0.104981, -0.628564, 0.065361, 0.144683, -0.205686, -0.198816, 0.030004, -0.144748, 0.099922, 0.099922, 0.057489, 0.057489, 0.444147, 0.150699, 0.154169, 0.133212]"
Cn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O,"[-0.243309, 0.028726, 0.063908, -0.120271, 0.444206, -0.511238, -0.157162, -0.226021, 0.266388, -0.16822, -0.168355, -0.189274, 0.323646, -0.524416, -0.020975, -0.127864, 0.341692, -0.50357, 0.48162, -0.626605, 0.140212, 0.140212, 0.140212, 0.165682, 0.157478, 0.158132, 0.145407, 0.417782, 0.171975]"
[NH3+]CC1C2CN(c3ccccc3Br)CC12,"[-0.44379, 0.041804, -0.1092, -0.090874, -0.029097, -0.184484, 0.138333, -0.201161, -0.080958, -0.121385, -0.136143, 0.011053, -0.130898, -0.029097, -0.090874, 0.395563, 0.395563, 0.395563, 0.09804, 0.09804, 0.102234, 0.11155, 0.070828, 0.070828, 0.123122, 0.107965, 0.112807, 0.121464, 0.070828, 0.070828, 0.11155]"
C=CCN1C(=[NH2+])[C@@H](Cc2ccccc2)N=C1C1CC1,"[-0.313105, -0.063902, -0.030596, -0.145596, 0.42228, -0.550728, 0.07032, -0.200608, 0.107019, -0.15489, -0.098019, -0.111312, -0.098019, -0.15489, -0.471537, 0.350211, -0.108267, -0.20808, -0.20808, 0.142262, 0.142262, 0.110431, 0.118373, 0.118373, 0.409413, 0.409413, 0.141935, 0.111025, 0.111025, 0.107396, 0.106686, 0.105494, 0.106686, 0.107396, 0.120593, 0.124759, 0.124759, 0.124759, 0.124759]"
FC(F)(F)c1ccc(N2[C@@]3(C(=O)OC)[N@@H+](C)[C@@H](C2)CNC3=O)cc1,"[-0.260265, 0.7672, -0.266637, -0.257399, -0.170535, -0.070953, -0.180277, 0.203187, -0.199251, 0.039267, 0.541814, -0.481352, -0.224158, -0.1333, -0.042632, -0.243467, 0.094998, -0.099506, -0.045236, -0.360055, 0.486654, -0.603867, -0.17765, -0.070288, 0.125007, 0.138488, 0.124609, 0.131934, 0.123434, 0.351941, 0.167367, 0.164183, 0.149562, 0.157247, 0.127252, 0.116456, 0.127176, 0.10919, 0.393866, 0.116525, 0.129469]"
Cc1noc(NC(=O)c2sc(-c3ccsc3)nc2C)n1,"[-0.415652, 0.454168, -0.39328, -0.118922, 0.591635, -0.451238, 0.589309, -0.560703, -0.260089, 0.082658, 0.197045, 0.015098, -0.12824, -0.186261, 0.150991, -0.213401, -0.437736, 0.338215, -0.396223, -0.618472, 0.155833, 0.154752, 0.155688, 0.382171, 0.128627, 0.176477, 0.187132, 0.141885, 0.13692, 0.141611]"
CCN(CC)C(=O)C(c1ccccc1)[NH+]1CCCC1Cn1cncn1,"[-0.354756, 0.015741, -0.122749, 0.015741, -0.354756, 0.456675, -0.618623, -0.072922, 0.031749, -0.135279, -0.079975, -0.087036, -0.079975, -0.135279, -0.051386, -0.037737, -0.13246, -0.173179, 0.099342, -0.128054, 0.16774, 0.121014, -0.503743, 0.16754, -0.379032, 0.113365, 0.113365, 0.113365, 0.087868, 0.087868, 0.087868, 0.087868, 0.113365, 0.113365, 0.113365, 0.141277, 0.138253, 0.114515, 0.115021, 0.114515, 0.138253, 0.321306, 0.12292, 0.12292, 0.096059, 0.096059, 0.098513, 0.098513, 0.101187, 0.132208, 0.132208, 0.107266, 0.148748]"
[NH+]12C(C)(c3[nH]c4c(cccc4)c3CCC1)CCCC2,"[-0.064796, 0.230477, -0.43497, 0.047268, -0.328195, 0.175266, -0.050048, -0.140294, -0.146262, -0.118948, -0.201478, -0.082225, -0.132306, -0.154052, -0.030277, -0.218338, -0.119253, -0.150542, -0.042413, 0.330078, 0.14183, 0.137596, 0.160991, 0.345159, 0.106254, 0.103505, 0.104819, 0.127766, 0.09059, 0.082659, 0.095914, 0.103146, 0.112232, 0.111051, 0.118959, 0.10101, 0.081291, 0.087069, 0.10221, 0.086715, 0.114372, 0.116171]"
CCC([NH3+])C(Sc1cnn(C)c1)c1ccccc1F,"[-0.330255, -0.155402, 0.189116, -0.482661, -0.075536, -0.148059, -0.063742, -0.021317, -0.432349, 0.248392, -0.266394, -0.111043, -0.050719, -0.116532, -0.114698, -0.065602, -0.229134, 0.248809, -0.157649, 0.110056, 0.110056, 0.110056, 0.099107, 0.099107, 0.097314, 0.398434, 0.398434, 0.398434, 0.11186, 0.14025, 0.134846, 0.134846, 0.134846, 0.175951, 0.113279, 0.109475, 0.113401, 0.145022]"
Fc1nc(F)c(F)c(N/N=C/c2cc(OC)c(O)c(OC)c2)c1F,"[-0.135989, 0.349473, -0.543981, 0.349473, -0.135989, 0.026786, -0.107287, 0.089318, -0.172388, -0.177978, 0.019129, 0.073914, -0.289672, 0.157097, -0.218474, -0.122196, 0.1022, -0.481029, 0.157097, -0.218474, -0.122196, -0.289672, 0.026786, -0.107287, 0.347346, 0.115798, 0.127629, 0.102874, 0.102874, 0.102874, 0.435692, 0.102874, 0.102874, 0.102874, 0.127629]"
CC(NS(C)(=O)=O)(c1ccccc1)c1ccccc1,"[-0.408266, 0.264882, -0.609761, 1.331107, -0.557467, -0.683648, -0.683648, 0.024264, -0.136121, -0.093461, -0.107845, -0.093461, -0.136121, 0.024264, -0.136121, -0.093461, -0.107845, -0.093461, -0.136121, 0.126147, 0.126147, 0.126147, 0.359597, 0.206035, 0.206035, 0.206035, 0.109547, 0.106214, 0.106552, 0.106214, 0.109547, 0.109547, 0.106214, 0.106552, 0.106214, 0.109547]"
C[NH2+]Cc1csc(-c2c(F)cc(F)cc2F)c1,"[-0.20529, -0.13888, -0.042942, 0.056917, -0.233706, 0.080072, 0.026095, -0.203255, 0.321334, -0.142537, -0.391929, 0.368598, -0.152158, -0.391929, 0.321334, -0.142537, -0.225653, 0.132158, 0.132158, 0.132158, 0.361009, 0.361009, 0.122389, 0.122389, 0.182532, 0.197867, 0.197867, 0.154933]"
NC1=Nc2nc3ccccc3n2C(c2ccccc2OC(F)F)N1,"[-0.670374, 0.648825, -0.747256, 0.500034, -0.686388, 0.170392, -0.178512, -0.123861, -0.116346, -0.185089, 0.106428, -0.209685, 0.263839, -0.106339, -0.096116, -0.118063, -0.059965, -0.229335, 0.239562, -0.334079, 0.588962, -0.235248, -0.235248, -0.481453, 0.396271, 0.396271, 0.12388, 0.106551, 0.107054, 0.1226, 0.081345, 0.112773, 0.111356, 0.115852, 0.146758, 0.089063, 0.385541]"
O=C([O-])c1ncc(Cc2ccc(Br)cc2)o1,"[-0.786922, 0.646537, -0.779823, 0.236978, -0.457627, -0.101312, 0.243571, -0.245095, 0.108347, -0.133765, -0.140081, 0.108284, -0.155511, -0.140081, -0.133765, -0.206861, 0.159344, 0.130443, 0.130443, 0.127048, 0.131399, 0.131399, 0.127048]"
s1c2nc(N(CC)CC)oc(=O)c2c(C(C)C)c1,"[0.062348, 0.231149, -0.572423, 0.547089, -0.138893, 0.027477, -0.356607, 0.027477, -0.356607, -0.312251, 0.623799, -0.605367, -0.282043, 0.091993, 0.094587, -0.358061, -0.358061, -0.260874, 0.083605, 0.083605, 0.115905, 0.115905, 0.115905, 0.083605, 0.083605, 0.115905, 0.115905, 0.115905, 0.057499, 0.106435, 0.106435, 0.106435, 0.106435, 0.106435, 0.106435, 0.16931]"
O=c1cc[nH]c(C2[NH2+]CCc3ccc4ccccc4c32)c1,"[-0.73482, 0.481869, -0.313373, 0.118512, -0.25327, 0.196108, 0.032078, -0.202707, 0.002138, -0.197222, 0.070446, -0.147277, -0.133756, 0.063781, -0.139988, -0.098875, -0.083547, -0.152854, 0.026436, -0.062171, -0.332606, 0.151498, 0.137812, 0.383909, 0.152851, 0.368806, 0.368806, 0.114497, 0.114497, 0.115374, 0.115374, 0.116783, 0.118598, 0.114481, 0.107753, 0.110876, 0.115189, 0.153994]"
CCN(CCO)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.357226, 0.026752, -0.234353, -0.070176, 0.108113, -0.638446, 0.635503, -0.706006, -0.484795, 0.168594, -0.334337, 0.547877, -0.710495, -0.114883, -0.210296, 0.022936, 0.03308, -0.114087, -0.159885, 0.15322, -0.155048, -0.159885, -0.114087, 0.112356, 0.112356, 0.112356, 0.082375, 0.082375, 0.083852, 0.083852, 0.057842, 0.057842, 0.436707, 0.335988, 0.066893, 0.146966, 0.146966, 0.115567, 0.115567, 0.115567, 0.082924, 0.12251, 0.137278, 0.137278, 0.12251]"
CC(C[NH3+])n1c(=O)c2c(nc(C3CCCO3)n2C)n(C)c1=O,"[-0.393111, 0.152174, -0.005417, -0.42645, -0.259362, 0.497846, -0.599833, -0.176115, 0.279342, -0.563145, 0.258977, 0.13671, -0.179167, -0.153264, 0.073956, -0.345537, 0.065365, -0.2228, -0.114259, -0.200231, 0.588269, -0.617288, 0.125597, 0.125597, 0.125597, 0.095852, 0.103665, 0.103665, 0.395522, 0.395522, 0.395522, 0.075375, 0.102234, 0.102234, 0.089485, 0.089485, 0.059501, 0.059501, 0.126782, 0.126782, 0.126782, 0.126214, 0.126214, 0.126214]"
Cc1ccnc(C(NS(=O)(=O)CC(C)c2ccccc2)C2CC2)n1,"[-0.416497, 0.392783, -0.254818, 0.160895, -0.44427, 0.384462, 0.07521, -0.578329, 1.275988, -0.656035, -0.656035, -0.378838, 0.072939, -0.365646, 0.075398, -0.154439, -0.096455, -0.112389, -0.096455, -0.154439, -0.064731, -0.229607, -0.229607, -0.511561, 0.139862, 0.139862, 0.139862, 0.155386, 0.108154, 0.08392, 0.35016, 0.172822, 0.172822, 0.065195, 0.11242, 0.11242, 0.11242, 0.114486, 0.107217, 0.106776, 0.107217, 0.114486, 0.089697, 0.114323, 0.114323, 0.114323, 0.114323]"
C=CCN(Cc1cc(=O)n(C)c(=O)n1C)c1nc2c(s1)CCCC2,"[-0.335432, -0.059695, -0.020919, -0.131025, -0.117935, 0.251039, -0.425927, 0.566659, -0.658563, -0.1652, -0.203481, 0.594882, -0.651291, -0.104971, -0.221991, 0.282917, -0.548784, 0.175158, -0.070937, -0.047964, -0.136715, -0.118354, -0.116825, -0.176976, 0.140512, 0.140512, 0.104262, 0.095916, 0.095916, 0.135038, 0.135038, 0.170558, 0.124498, 0.124498, 0.124498, 0.13396, 0.13396, 0.13396, 0.085727, 0.085727, 0.075231, 0.075231, 0.07365, 0.07365, 0.089996, 0.089996]"
S(C(c1ccccc1)C([O-])=O)Cc1cc(OC)ccc1,"[-0.183426, -0.157528, 0.094662, -0.145026, -0.094638, -0.111067, -0.098459, -0.149134, 0.719596, -0.831004, -0.781364, -0.173074, 0.139348, -0.281691, 0.270935, -0.251911, -0.129953, -0.248219, -0.061321, -0.195343, 0.10361, 0.099737, 0.107871, 0.105171, 0.106654, 0.112505, 0.108402, 0.118818, 0.135775, 0.112327, 0.1024, 0.102427, 0.128333, 0.111877, 0.11271]"
NC(=[NH2+])NCc1ccc(F)c(I)c1,"[-0.725957, 0.678634, -0.713442, -0.43622, -0.005678, 0.068649, -0.126377, -0.138343, 0.268921, -0.151405, -0.138343, -0.062153, -0.126377, 0.410257, 0.410257, 0.409477, 0.409477, 0.356771, 0.093773, 0.093773, 0.133873, 0.156555, 0.133873]"
COCOCc1ccccc1C1(O)CC[NH+](C)CC1c1ccccc1,"[-0.117938, -0.330509, 0.212785, -0.332994, 0.026467, 0.042367, -0.145629, -0.106512, -0.100532, -0.129158, -0.047758, 0.294645, -0.592177, -0.241533, -0.022485, 0.03464, -0.245123, -0.069747, -0.137778, 0.085945, -0.15468, -0.08684, -0.113245, -0.08684, -0.15468, 0.094364, 0.094364, 0.094364, 0.058721, 0.058721, 0.06906, 0.06906, 0.102812, 0.107652, 0.106538, 0.110634, 0.393723, 0.121529, 0.121529, 0.111923, 0.111923, 0.346209, 0.144049, 0.144049, 0.144049, 0.122709, 0.122709, 0.112393, 0.119757, 0.105469, 0.105772, 0.105469, 0.119757]"
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]"
[NH3+]C(c1nc2cc(Cl)ccc2o1)C1CCCCC1,"[-0.441163, 0.052403, 0.364927, -0.475482, 0.151856, -0.218958, 0.147782, -0.14025, -0.149295, -0.159834, 0.170174, -0.212966, -0.02329, -0.163019, -0.11826, -0.128363, -0.11826, -0.163019, 0.398527, 0.398527, 0.398527, 0.144217, 0.163844, 0.140124, 0.156888, 0.077963, 0.081427, 0.081427, 0.070801, 0.070801, 0.068743, 0.068743, 0.070801, 0.070801, 0.081427, 0.081427]"
COc1cc(OC)c2c(c1OC)CNCC2C[NH3+],"[-0.126574, -0.216295, 0.188687, -0.377826, 0.225783, -0.203935, -0.131918, -0.108871, -0.031251, 0.050206, -0.279845, -0.1226, -0.003028, -0.499651, -0.018239, -0.041987, 0.012038, -0.429272, 0.10916, 0.10916, 0.10916, 0.14132, 0.108375, 0.108375, 0.108375, 0.097745, 0.097745, 0.097745, 0.078743, 0.078743, 0.286996, 0.073383, 0.073383, 0.075163, 0.093282, 0.093282, 0.391482, 0.391482, 0.391482]"
Cc1cnn(C2CCCN(C(=O)C(OCC3CCCO3)C(C)C)C2)c1,"[-0.348623, 0.061328, -0.072144, -0.448974, 0.15968, 0.078254, -0.180234, -0.138766, -0.032738, -0.136134, 0.474046, -0.644111, 0.02695, -0.316387, -0.015678, 0.180368, -0.187037, -0.154541, 0.081044, -0.392281, 0.078659, -0.365553, -0.365553, -0.086806, -0.165054, 0.118121, 0.118121, 0.118121, 0.134226, 0.080516, 0.09328, 0.09328, 0.093975, 0.093975, 0.07718, 0.07718, 0.075677, 0.075021, 0.075021, 0.051808, 0.089425, 0.089425, 0.084743, 0.084743, 0.05474, 0.05474, 0.059589, 0.11011, 0.11011, 0.11011, 0.11011, 0.11011, 0.11011, 0.09792, 0.09792, 0.160874]"
CCn1c[nH+]cc1-c1c(-c2ccccc2)ncn1Cc1ccoc1,"[-0.351227, 0.008524, 0.008119, 0.11777, -0.179658, -0.051191, 0.044191, -0.035838, 0.117781, 0.045221, -0.132977, -0.093101, -0.102516, -0.091226, -0.138018, -0.539111, 0.119824, 0.004992, -0.061333, -0.004928, -0.259044, 0.027144, -0.142684, -0.044146, 0.112697, 0.12082, 0.130616, 0.099834, 0.121714, 0.203046, 0.398478, 0.190497, 0.114364, 0.109898, 0.109231, 0.110583, 0.110142, 0.146581, 0.107294, 0.122888, 0.144558, 0.132394, 0.1478]"
O=C1NC(C(F)F)Cc2ccc(I)cc21,"[-0.702605, 0.577894, -0.41354, 0.053784, 0.390855, -0.222259, -0.226666, -0.228032, 0.120432, -0.128637, -0.097124, 0.054819, -0.103702, -0.117983, -0.093988, 0.35432, 0.083433, 0.073607, 0.118222, 0.118222, 0.130695, 0.132729, 0.125522]"
Cc1c(NC(C(N)=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,"[-0.378271, 0.147978, -0.067259, -0.388354, -0.024615, 0.613943, -0.676027, -0.686558, 0.048613, -0.148858, -0.089078, -0.107056, -0.089078, -0.148858, 0.432574, -0.631103, -0.126177, 0.169171, -0.181217, -0.081003, -0.116009, -0.081003, -0.181217, -0.028838, -0.247283, 0.14142, 0.14142, 0.14142, 0.26328, 0.111916, 0.387176, 0.387176, 0.114325, 0.106314, 0.106894, 0.106314, 0.114325, 0.122542, 0.112444, 0.107717, 0.112444, 0.122542, 0.121969, 0.121969, 0.121969]"
s1nc(C)c2n([C@@H]3O[C@H](CO)[C@@H](O)C3)c(SC)nc12,"[0.151799, -0.490496, 0.302264, -0.402073, -0.02547, -0.100175, 0.316735, -0.369047, 0.101202, 0.071574, -0.634949, 0.223196, -0.649359, -0.288834, 0.25398, -0.0425, -0.349773, -0.499985, 0.10039, 0.142348, 0.151869, 0.150534, 0.065148, 0.066108, 0.058886, 0.066333, 0.435919, 0.044571, 0.444562, 0.130965, 0.121723, 0.144469, 0.141848, 0.166235]"
COC(=O)[C@@H]1Nc2ccc(Cl)cc2C1=CN(C)C,"[-0.126172, -0.264909, 0.607109, -0.595644, -0.004181, -0.443358, 0.200405, -0.189619, -0.153962, 0.124743, -0.166209, -0.191735, -0.006456, -0.05938, -0.049297, -0.101263, -0.228434, -0.228434, 0.114524, 0.114524, 0.114524, 0.125139, 0.336056, 0.131825, 0.128423, 0.11434, 0.09016, 0.101213, 0.101213, 0.101213, 0.101213, 0.101213, 0.101213]"
O=C1[C@@H]2O[C@@H]2[C@@H]2[C@@]34c5c(c(OC)ccc5C[C@@H]2[N@H+](C)CC3)O[C@H]14,"[-0.478728, 0.452463, -0.024448, -0.322622, 0.079703, -0.127535, 0.062063, -0.122875, 0.11682, 0.154261, -0.230902, -0.12992, -0.225251, -0.155165, 0.070471, -0.227992, 0.115701, 0.002497, -0.248302, -0.031352, -0.212453, -0.279489, 0.032822, 0.141561, 0.128852, 0.124691, 0.104954, 0.105398, 0.114074, 0.127992, 0.119218, 0.123427, 0.119199, 0.119406, 0.326538, 0.15653, 0.144299, 0.144871, 0.114392, 0.127088, 0.124887, 0.116091, 0.146766]"
COc1ccc2c(c1)nc1[nH]c(N(C(C)=O)c3ccc(N)cc3)nn21,"[-0.126423, -0.255756, 0.25705, -0.246784, -0.133319, 0.034854, 0.192227, -0.30909, -0.66856, 0.439449, -0.393864, 0.436407, -0.234291, 0.627712, -0.490618, -0.585525, 0.111687, -0.152123, -0.218004, 0.310975, -0.727288, -0.218919, -0.149551, -0.446557, 0.064087, 0.105163, 0.105163, 0.105163, 0.126466, 0.133311, 0.149592, 0.396294, 0.166607, 0.166607, 0.166607, 0.131225, 0.132418, 0.366982, 0.366982, 0.132418, 0.131225]"
OC1CCCCC1n1ncc2c(Cl)ncnc12,"[-0.653789, 0.227969, -0.20271, -0.120872, -0.118217, -0.176838, 0.039325, 0.068209, -0.293733, 0.009202, -0.169144, 0.340263, -0.079994, -0.480227, 0.30087, -0.456364, 0.285954, 0.440321, 0.036835, 0.088776, 0.088776, 0.074115, 0.074115, 0.076152, 0.076152, 0.087937, 0.087937, 0.083912, 0.154692, 0.110379]"
CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cn1,"[-0.482641, 0.529902, -0.571544, 0.109029, -0.129333, -0.075953, 0.033841, 0.063637, -0.118881, -0.077559, -0.091547, -0.128804, 0.765597, -0.261688, -0.260368, -0.249164, -0.13301, 0.074395, -0.397159, 0.163345, 0.163345, 0.163345, 0.141266, 0.141081, 0.128454, 0.124552, 0.132029, 0.133822, 0.110013]"
CC(C)CC(NC(=O)C1([NH+](C)C)Cc2ccccc2C1)C(N)=O,"[-0.364166, 0.128778, -0.364166, -0.20873, 0.035938, -0.389438, 0.494477, -0.586824, 0.113994, 0.034724, -0.247374, -0.247374, -0.252607, 0.058578, -0.142655, -0.102052, -0.102052, -0.142655, 0.058578, -0.252607, 0.605723, -0.680014, -0.684454, 0.105166, 0.105166, 0.105166, 0.040428, 0.105166, 0.105166, 0.105166, 0.091665, 0.091665, 0.101258, 0.273705, 0.335742, 0.150789, 0.150789, 0.150789, 0.150789, 0.150789, 0.150789, 0.130661, 0.130661, 0.120304, 0.108995, 0.108995, 0.120304, 0.130661, 0.130661, 0.39247, 0.39247]"
Cn1ncc(-c2cccc(F)c2)c(CCC(=O)[O-])c1=O,"[-0.253824, 0.124623, -0.27093, -0.008067, 0.029915, 0.101242, -0.16738, -0.049572, -0.23769, 0.309758, -0.167955, -0.284225, -0.038007, -0.123725, -0.281906, 0.753207, -0.870464, -0.81142, 0.426238, -0.657024, 0.131568, 0.131568, 0.131568, 0.126923, 0.123983, 0.116814, 0.150046, 0.162514, 0.086575, 0.086575, 0.114535, 0.114535]"
S1/C(=C/C(=O)OC)C(=O)N=C1NN=Cc1ccc(N(C)C)cc1,"[-0.022941, -0.039395, -0.231062, 0.667869, -0.61022, -0.253838, -0.130078, 0.57387, -0.598413, -0.631371, 0.373605, -0.159185, -0.211551, 0.049481, 0.000523, -0.107908, -0.21613, 0.199383, -0.075696, -0.231447, -0.227539, -0.207295, -0.086627, 0.210037, 0.11326, 0.113568, 0.124873, 0.374788, 0.125057, 0.118165, 0.122143, 0.118291, 0.09814, 0.111023, 0.1102, 0.096541, 0.116834, 0.119576, 0.103468]"
CC(C)(C)OC(=O)Nc1ccoc1S(N)(=O)=O,"[-0.437869, 0.460819, -0.437869, -0.437869, -0.337306, 0.766718, -0.669511, -0.439156, 0.239753, -0.2927, 0.096935, -0.118277, -0.180596, 1.255483, -0.842068, -0.64905, -0.64905, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.129217, 0.34588, 0.167949, 0.159477, 0.417675, 0.417675]"
Cc1onc(N)c1S(=O)(=O)Nc1ccncc1,"[-0.441876, 0.392874, -0.05945, -0.45624, 0.442434, -0.652158, -0.423267, 1.259329, -0.629513, -0.629513, -0.569068, 0.295528, -0.230692, 0.12068, -0.446941, 0.12068, -0.230692, 0.167997, 0.167997, 0.167997, 0.378292, 0.378292, 0.37902, 0.152348, 0.096796, 0.096796, 0.152348]"
C[NH+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCCC3)c2C1,"[-0.243922, 0.044329, -0.037357, -0.195845, 0.11717, -0.200691, 0.35046, -0.56912, 0.337202, -0.293432, -0.021074, -0.143852, -0.122635, -0.143852, -0.021074, -0.487694, 0.324554, -0.099782, -0.032661, -0.155327, -0.122635, -0.155327, -0.032661, -0.118109, -0.068809, 0.145478, 0.145478, 0.145478, 0.342547, 0.1259, 0.1259, 0.127905, 0.127905, 0.065562, 0.065562, 0.081422, 0.081422, 0.072826, 0.072826, 0.081422, 0.081422, 0.065562, 0.065562, 0.086001, 0.086001, 0.081422, 0.081422, 0.072826, 0.072826, 0.081422, 0.081422, 0.086001, 0.086001, 0.12831, 0.12831]"
[NH3+]CC1C[NH+](C2CCCN(C(=O)OCc3ccccc3)C2)C1,"[-0.454759, 0.002505, -0.04463, -0.083366, -0.000625, 0.085556, -0.18969, -0.138382, -0.0087, -0.219525, 0.68226, -0.692896, -0.299647, 0.032078, 0.067738, -0.147587, -0.094938, -0.105753, -0.094938, -0.147587, -0.079392, -0.083366, 0.404396, 0.404396, 0.404396, 0.113729, 0.113729, 0.103327, 0.139707, 0.139707, 0.339842, 0.105071, 0.095426, 0.095426, 0.095561, 0.095561, 0.07532, 0.07532, 0.088508, 0.088508, 0.113491, 0.107563, 0.107399, 0.107563, 0.113491, 0.104398, 0.104398, 0.139707, 0.139707]"
N#CC1CCCN(C(=O)c2cccc(S(=O)(=O)NCCF)c2)C1,"[-0.537993, 0.35253, -0.021947, -0.155556, -0.148745, -0.038451, -0.156527, 0.503379, -0.642038, -0.024063, -0.081923, -0.065185, -0.071561, -0.116622, 1.199107, -0.648301, -0.648301, -0.544978, -0.014749, 0.093082, -0.209426, -0.101364, -0.058652, 0.132659, 0.096327, 0.096327, 0.093443, 0.093443, 0.091107, 0.091107, 0.136113, 0.134248, 0.138264, 0.367796, 0.080966, 0.080966, 0.072639, 0.072639, 0.149217, 0.105509, 0.105509]"
CC1Cc2ccccc2N1C(=O)c1nc(C2CC2)nn1-c1ccccn1,"[-0.395981, 0.185312, -0.213518, 0.040502, -0.145612, -0.112368, -0.099756, -0.17918, 0.141747, -0.170045, 0.446014, -0.562916, 0.165025, -0.442076, 0.34158, -0.08524, -0.212954, -0.212954, -0.407348, 0.073948, 0.297288, -0.181643, -0.013369, -0.140289, 0.124081, -0.453049, 0.117786, 0.117786, 0.117786, 0.061331, 0.109945, 0.109945, 0.121284, 0.107816, 0.112135, 0.121869, 0.119265, 0.119448, 0.119448, 0.119448, 0.119448, 0.155418, 0.130974, 0.130161, 0.101511]"
CN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,"[-0.220779, -0.184583, -0.220779, 0.355783, -0.366511, 0.366483, -0.012372, -0.097887, -0.09347, -0.067184, -0.09347, -0.097887, -0.2663, -0.12315, -0.114954, 0.763561, -0.248337, -0.248337, -0.248337, 0.109344, 0.109344, 0.109344, 0.109344, 0.109344, 0.109344, 0.107153, 0.117893, 0.112355, 0.117893, 0.107153]"
Cc1sc2nc(NC(=O)c3ccccc3)sc(=O)c2c1C,"[-0.358807, 0.033132, 0.024881, 0.188284, -0.451343, 0.401672, -0.407711, 0.567979, -0.581311, -0.065906, -0.101537, -0.090143, -0.073361, -0.090143, -0.101537, -0.089613, 0.426743, -0.492357, -0.201024, 0.083482, -0.353448, 0.133539, 0.133539, 0.133539, 0.360776, 0.125583, 0.116433, 0.113138, 0.116433, 0.125583, 0.124502, 0.124502, 0.124502]"
s1cc(C(=O)N[C@H](c2nnn([C@@H](C#N)C)c2)C2CCCCC2)cc1,"[0.122912, -0.203973, -0.06319, 0.571906, -0.678692, -0.414751, 0.093557, 0.10415, -0.286283, -0.210906, 0.127845, 0.115297, 0.306721, -0.476976, -0.390978, -0.140247, -0.01757, -0.157373, -0.122252, -0.12252, -0.119369, -0.157371, -0.138517, -0.190492, 0.180168, 0.320415, 0.081108, 0.171946, 0.148815, 0.141623, 0.14715, 0.191644, 0.066489, 0.067164, 0.074753, 0.068202, 0.066475, 0.067618, 0.064054, 0.066214, 0.067607, 0.07196, 0.076858, 0.138403, 0.170406]"
Cc1ccc(C[NH+](C)Cc2cc(C)c(C[NH3+])o2)o1,"[-0.412279, 0.300075, -0.281035, -0.22187, 0.161707, -0.12788, 0.042328, -0.245257, -0.130329, 0.195804, -0.299695, 0.06235, -0.350885, 0.087071, -0.021845, -0.419433, -0.214186, -0.223275, 0.138734, 0.138734, 0.138734, 0.155497, 0.159531, 0.152898, 0.152898, 0.326788, 0.142809, 0.142809, 0.142809, 0.156139, 0.156139, 0.176955, 0.125206, 0.125206, 0.125206, 0.133628, 0.133628, 0.391429, 0.391429, 0.391429]"
O=C1C(=O)N(CN2CC=CCC2)c2ccc(Br)cc21,"[-0.430103, 0.359233, 0.426336, -0.516878, -0.176169, 0.069309, -0.247886, -0.019586, -0.158702, -0.119119, -0.13922, -0.023284, 0.173282, -0.166479, -0.064879, 0.08007, -0.135818, -0.083066, -0.125809, 0.094917, 0.094917, 0.073236, 0.073236, 0.109312, 0.10238, 0.089594, 0.089594, 0.060579, 0.060579, 0.151338, 0.147434, 0.151649]"
COCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3[nH+]c12,"[-0.136897, -0.287068, 0.030147, -0.074361, -0.050968, 0.072449, 0.22986, -0.388935, -0.388935, -0.388935, -0.154753, 0.03717, -0.165591, 0.504193, -0.590983, -0.174469, -0.205773, 0.601239, -0.621094, -0.11572, -0.218103, 0.29277, -0.340028, 0.349939, 0.097372, 0.097372, 0.097372, 0.071975, 0.071975, 0.12681, 0.12681, 0.120715, 0.120715, 0.120715, 0.120715, 0.120715, 0.120715, 0.120715, 0.120715, 0.120715, 0.182034, 0.129453, 0.129453, 0.129453, 0.142758, 0.142758, 0.142758, 0.410057]"
CCOC(=O)c1cnn2c(Cl)c(C(C)C)c(Cl)nc12,"[-0.361028, 0.128872, -0.28539, 0.636373, -0.643546, -0.278011, 0.074949, -0.349964, 0.086593, 0.207608, 0.013173, -0.115257, 0.114974, -0.369449, -0.369449, 0.299838, -0.064255, -0.440163, 0.323375, 0.117375, 0.117375, 0.117375, 0.067436, 0.067436, 0.161112, 0.064654, 0.113, 0.113, 0.113, 0.113, 0.113, 0.113]"
CCC1c2c(C(=O)[O-])ncn2-c2cccnc2N1C,"[-0.322255, -0.129371, 0.072802, 0.066278, -0.036793, 0.674775, -0.782044, -0.83893, -0.520058, 0.112109, -0.001883, 0.033966, -0.11117, -0.184197, 0.099273, -0.471469, 0.269753, -0.120104, -0.213256, 0.105103, 0.105103, 0.105103, 0.082693, 0.082693, 0.085061, 0.149818, 0.146961, 0.126173, 0.090235, 0.107876, 0.107876, 0.107876]"
[NH3+]Cc1csc(C(CC(=O)[O-])Cc2ccccc2)n1,"[-0.426138, -0.002747, 0.176736, -0.284884, 0.049805, 0.179768, 0.00506, -0.308973, 0.749961, -0.822894, -0.85533, -0.196418, 0.100817, -0.155589, -0.096008, -0.115497, -0.096008, -0.155589, -0.387185, 0.393124, 0.393124, 0.393124, 0.121497, 0.121497, 0.186522, 0.074454, 0.116483, 0.116483, 0.097702, 0.097702, 0.109131, 0.10362, 0.103899, 0.10362, 0.109131]"
Cc1nc(-c2cccnc2)sc1C(O)c1cccs1,"[-0.380818, 0.242223, -0.44671, 0.147533, -0.004828, -0.048441, -0.137634, 0.106271, -0.411779, 0.072344, 0.040016, -0.133799, 0.236289, -0.626385, -0.044811, -0.169609, -0.117322, -0.191103, 0.050295, 0.130091, 0.130091, 0.130091, 0.115669, 0.135784, 0.095598, 0.104789, 0.089958, 0.452317, 0.139927, 0.130218, 0.163738]"
CCC1CCc2c(sc(=O)n2C[NH+]2CC(C)OC(C)C2)C1,"[-0.329137, -0.106211, 0.03587, -0.147273, -0.181192, 0.097009, -0.050686, -0.029826, 0.440558, -0.562632, -0.16097, 0.031792, -0.022413, -0.125686, 0.225289, -0.398448, -0.385035, 0.243336, -0.403159, -0.133459, -0.17616, 0.099902, 0.098234, 0.100828, 0.070209, 0.06874, 0.057014, 0.082111, 0.086334, 0.107673, 0.096295, 0.160173, 0.156365, 0.330553, 0.14498, 0.12032, 0.050099, 0.127088, 0.127973, 0.129982, 0.048221, 0.125831, 0.127948, 0.12495, 0.146696, 0.156384, 0.098683, 0.094848]"
CC(=O)C1(O)C2c3ccccc3C1c1c(F)c(F)c(F)c(F)c12,"[-0.475198, 0.499559, -0.532029, 0.195418, -0.571277, -0.112459, 0.033592, -0.138724, -0.101006, -0.103228, -0.136881, 0.023589, -0.105406, -0.062513, 0.141815, -0.117191, 0.076568, -0.104859, 0.074509, -0.104123, 0.144012, -0.117878, -0.061983, 0.161541, 0.161541, 0.161541, 0.455444, 0.126832, 0.122745, 0.108236, 0.108236, 0.122745, 0.126832]"
CCn1ncc(NC(=O)c2cc(N)nn2C)c1C(=O)[O-],"[-0.351673, 0.012511, 0.19424, -0.359265, -0.129535, 0.14657, -0.367036, 0.531329, -0.60515, -0.029742, -0.364315, 0.397122, -0.73762, -0.52058, 0.23195, -0.249782, -0.144985, 0.669581, -0.764148, -0.793824, 0.108257, 0.108599, 0.127204, 0.087765, 0.087266, 0.133144, 0.29811, 0.171018, 0.37886, 0.360375, 0.120063, 0.121317, 0.132375]"
CC[NH2+]C(C)c1cnn(C2CCCCC2O)c1C,"[-0.361952, 0.049253, -0.226959, 0.182624, -0.393161, -0.163474, -0.031423, -0.439133, 0.101604, 0.034726, -0.184121, -0.120846, -0.121073, -0.204701, 0.222332, -0.653489, 0.155935, -0.401366, 0.122666, 0.122666, 0.122666, 0.097185, 0.097185, 0.351693, 0.351693, 0.097941, 0.132107, 0.132107, 0.132107, 0.14343, 0.083432, 0.090825, 0.090825, 0.07731, 0.07731, 0.073994, 0.073994, 0.089239, 0.089239, 0.04022, 0.439248, 0.142047, 0.142047, 0.142047]"
O=C1N=C(O)/C(=C(\NC2CC2)CC)C(=O)N1C1CCCCC1,"[-0.715379, 0.693937, -0.728183, 0.564997, -0.494221, -0.413673, 0.382051, -0.28349, 0.116328, -0.251958, -0.252115, -0.178927, -0.305863, 0.537639, -0.583296, -0.285239, 0.156557, -0.181391, -0.108119, -0.128314, -0.115606, -0.185436, 0.48097, 0.339089, 0.094683, 0.13479, 0.126564, 0.130028, 0.126535, 0.102763, 0.11774, 0.104291, 0.107434, 0.119031, 0.063028, 0.078616, 0.073549, 0.067598, 0.067605, 0.066714, 0.067171, 0.067733, 0.063169, 0.078618, 0.081982]"
Cc1ccc(-n2c(C)cn(CN(C3CCCC3)C3CC3)c2=O)cc1,"[-0.376929, 0.153072, -0.145617, -0.173539, 0.182546, -0.213854, 0.174193, -0.382138, -0.213478, -0.171815, 0.088536, -0.26624, 0.125858, -0.190598, -0.109692, -0.109804, -0.190737, 0.082845, -0.250406, -0.257164, 0.573907, -0.697618, -0.165969, -0.151891, 0.11921, 0.119285, 0.119603, 0.119037, 0.117112, 0.129582, 0.12759, 0.144415, 0.147371, 0.088408, 0.074114, 0.051767, 0.077211, 0.081813, 0.062672, 0.064326, 0.062786, 0.06171, 0.076757, 0.07928, 0.059674, 0.118838, 0.118679, 0.109188, 0.116192, 0.124966, 0.114943]"
Cc1cc2n(n1)C(C(=O)Nc1ccccc1F)CC(=O)N2,"[-0.386914, 0.282305, -0.409108, 0.28707, 0.045939, -0.468427, 0.008341, 0.549833, -0.663621, -0.40762, 0.093116, -0.152087, -0.109182, -0.062971, -0.223782, 0.218198, -0.147015, -0.316677, 0.641179, -0.669068, -0.416557, 0.132758, 0.132758, 0.132758, 0.18124, 0.091772, 0.388811, 0.138592, 0.11849, 0.119777, 0.15487, 0.160564, 0.160564, 0.394092]"
NC(=O)C(CCSc1ccccc1)c1ccccc1,"[-0.702173, 0.639964, -0.713538, -0.151529, -0.127916, -0.131315, -0.179361, 0.071825, -0.142849, -0.087682, -0.105326, -0.087682, -0.142849, 0.086554, -0.150363, -0.090819, -0.110079, -0.090819, -0.150363, 0.390734, 0.390734, 0.107545, 0.086599, 0.086599, 0.100795, 0.100795, 0.117456, 0.110092, 0.107326, 0.110092, 0.117456, 0.110841, 0.106126, 0.106163, 0.106126, 0.110841]"
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]"
O=C1c2c(cccc2)O[C@@H]2[C@@]1(C#N)[C@H]1C=C[C@@H]2CC1,"[-0.521719, 0.444129, -0.178713, 0.280133, -0.218989, -0.024213, -0.12792, -0.054717, -0.260736, 0.150418, -0.08393, 0.322985, -0.498324, 0.020182, -0.151374, -0.122169, -0.036161, -0.150893, -0.159547, 0.148505, 0.12151, 0.116479, 0.121148, 0.085871, 0.091806, 0.125473, 0.118764, 0.095319, 0.072526, 0.094005, 0.099603, 0.080547]"
CCC(CC#N)[NH2+]C(CC)c1cccc(Br)c1,"[-0.319097, -0.145205, 0.1679, -0.268192, 0.405399, -0.557148, -0.271281, 0.094016, -0.135208, -0.31868, 0.058525, -0.144359, -0.059093, -0.147532, 0.126062, -0.140729, -0.206174, 0.108232, 0.108232, 0.108232, 0.089496, 0.089496, 0.105379, 0.189024, 0.189024, 0.35942, 0.35942, 0.104507, 0.097027, 0.097027, 0.106612, 0.106612, 0.106612, 0.132253, 0.116848, 0.133749, 0.153592]"
O=C1OC(c2ccc(O)cc2)Sc2ccccc21,"[-0.618448, 0.626221, -0.303607, 0.148684, -0.012916, -0.099511, -0.237619, 0.341151, -0.575139, -0.237619, -0.099511, -0.124855, 0.072471, -0.137065, -0.043206, -0.109108, -0.060871, -0.133913, 0.106988, 0.117382, 0.140077, 0.477538, 0.140077, 0.117382, 0.134421, 0.123394, 0.122475, 0.125125]"
N#CCSc1sc(C#N)c(N)c1-c1ccccc1,"[-0.508917, 0.391684, -0.212527, -0.013466, -0.043204, 0.042252, -0.216499, 0.363812, -0.587368, 0.282406, -0.603463, -0.083932, 0.071258, -0.134988, -0.089048, -0.096528, -0.089048, -0.134988, 0.177056, 0.177056, 0.36991, 0.36991, 0.116337, 0.112288, 0.111377, 0.112288, 0.116337]"
O=C(/C=C/c1oc(CO)cc1)/C=C(O)/C=C/c1cc(OC)c(O)cc1,"[-0.657473, 0.499336, -0.240426, -0.100228, 0.208831, -0.209092, 0.191053, 0.051915, -0.627107, -0.243898, -0.207974, -0.437744, 0.421244, -0.499819, -0.245876, -0.075443, 0.083478, -0.271403, 0.147698, -0.235826, -0.128423, 0.232374, -0.548658, -0.234418, -0.137716, 0.133857, 0.127031, 0.08621, 0.08621, 0.438949, 0.166525, 0.161032, 0.14319, 0.450891, 0.140283, 0.137727, 0.138877, 0.108418, 0.108418, 0.108418, 0.468854, 0.147034, 0.113669]"
CNC(=O)OCc1snc(-c2ccccc2)c1COC(=O)NC,"[-0.149857, -0.40908, 0.732345, -0.698209, -0.331842, 0.054579, -0.006762, 0.186852, -0.480278, 0.209651, 0.031179, -0.12612, -0.091318, -0.093433, -0.091318, -0.12612, -0.077575, 0.057458, -0.297392, 0.732471, -0.743904, -0.42259, -0.149857, 0.101894, 0.101894, 0.101894, 0.370854, 0.096048, 0.096048, 0.117556, 0.113449, 0.109145, 0.113449, 0.117556, 0.087397, 0.087397, 0.370854, 0.101894, 0.101894, 0.101894]"
O=C(N/C=C/c1c(OC)ccc2c1cc(OC)cc2)NC,"[-0.76158, 0.676229, -0.410331, 0.072872, -0.233622, -0.072018, 0.213898, -0.217276, -0.12854, -0.234616, -0.123198, 0.021607, 0.058849, -0.294653, 0.268651, -0.253238, -0.127819, -0.238906, -0.107004, -0.44018, -0.168861, 0.357941, 0.10274, 0.125364, 0.100328, 0.10189, 0.109758, 0.124632, 0.115142, 0.122938, 0.102337, 0.102659, 0.112379, 0.127091, 0.116521, 0.359419, 0.119912, 0.10617, 0.092515]"
CCOC(=O)Cc1c(Cl)ccnc1C(F)(F)F,"[-0.36885, 0.127948, -0.29466, 0.651735, -0.615926, -0.355398, 0.046352, 0.142832, -0.065384, -0.182622, 0.135338, -0.366883, 0.006689, 0.741141, -0.244217, -0.244217, -0.244217, 0.120248, 0.120248, 0.120248, 0.073574, 0.073574, 0.169316, 0.169316, 0.170842, 0.112974]"
N#Cc1c2c(c[nH]c1=O)C(=O)CC(c1ccco1)C2,"[-0.502474, 0.34454, -0.203026, 0.190437, -0.205746, 0.175442, -0.28716, 0.55306, -0.647988, 0.515903, -0.591203, -0.294704, -0.01179, 0.194853, -0.26006, -0.206803, 0.007082, -0.186545, -0.218127, 0.153136, 0.411432, 0.138752, 0.138752, 0.099083, 0.160919, 0.148115, 0.126812, 0.128653, 0.128653]"
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#CCSc1ccc(NC(=O)c2cccs2)nn1,"[-0.513477, 0.39644, -0.219943, -0.043522, 0.156886, -0.096329, -0.146078, 0.369763, -0.423621, 0.581053, -0.593921, -0.164993, -0.107899, -0.115425, -0.168625, 0.117863, -0.308036, -0.223086, 0.18648, 0.18648, 0.166113, 0.148534, 0.354901, 0.144578, 0.141119, 0.174744]"
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]"
CCOC(=O)c1cc2c(C)n(C)c(C)c2ccc1=O,"[-0.36591, 0.127046, -0.288637, 0.618163, -0.641179, -0.243291, -0.010712, -0.093945, 0.156349, -0.393362, 0.018336, -0.226707, 0.138243, -0.393362, -0.091678, -0.028717, -0.264995, 0.514041, -0.613177, 0.11867, 0.11867, 0.11867, 0.070444, 0.070444, 0.117239, 0.1376, 0.1376, 0.1376, 0.129088, 0.129088, 0.129088, 0.1376, 0.1376, 0.1376, 0.11796, 0.138531]"
O=C1N=C(Br)SC1Cc1ccc(F)cc1,"[-0.535248, 0.621876, -0.514935, 0.257456, 0.025265, 0.005884, -0.114662, -0.177635, 0.074928, -0.117789, -0.232821, 0.294451, -0.172423, -0.232821, -0.117789, 0.174402, 0.11028, 0.11028, 0.121847, 0.148802, 0.148802, 0.121847]"
Clc1cc(Cl)cc(N2C(=S)N(C=O)CC2)c1,"[-0.116476, 0.19026, -0.232902, 0.190472, -0.121535, -0.250335, 0.217975, -0.114254, 0.364306, -0.593496, -0.126396, 0.43576, -0.551135, -0.050462, -0.029618, -0.248718, 0.163664, 0.164059, 0.108307, 0.116652, 0.11223, 0.108093, 0.11024, 0.153309]"
S(=O)(=O)(/C(C#N)=C/c1cscc1)C(C)(C)C,"[1.050338, -0.635576, -0.635576, -0.196208, 0.326049, -0.462376, 0.015443, 0.071244, -0.207025, 0.165068, -0.186161, -0.151491, 0.142928, -0.388346, -0.388346, -0.388346, 0.160745, 0.1813, 0.177208, 0.153622, 0.132834, 0.132834, 0.132834, 0.132834, 0.132834, 0.132834, 0.132834, 0.132834, 0.132834]"
S(c1ncccc1O)C1C(CO)OC(OC)C(O)C1O,"[-0.110153, 0.062533, -0.32269, 0.057813, -0.135101, -0.164479, 0.252865, -0.520161, -0.118479, 0.152089, 0.0406, -0.604536, -0.362597, 0.30309, -0.328574, -0.135832, 0.119806, -0.622228, 0.171593, -0.593439, 0.092049, 0.125737, 0.144441, 0.442261, 0.118651, 0.068313, 0.085008, 0.059195, 0.384837, 0.046658, 0.113208, 0.100513, 0.097892, 0.078705, 0.428715, 0.047599, 0.424099]"
CC(=O)Oc1ccc2c(OC(C)=O)c(C(C)=O)oc2c1,"[-0.528132, 0.741661, -0.628749, -0.320254, 0.283424, -0.213315, -0.051387, -0.120671, 0.180771, -0.265542, 0.726229, -0.518779, -0.560293, -0.032142, 0.527251, -0.472284, -0.571667, -0.167848, 0.255076, -0.298108, 0.186548, 0.176518, 0.185255, 0.152745, 0.130763, 0.184528, 0.185297, 0.165803, 0.163882, 0.148807, 0.162114, 0.192499]"
[NH+](CCC1(c2ccccc2)c2c(cccc2)C=C1)(C)C,"[0.074536, -0.038982, -0.208288, 0.084482, 0.060458, -0.150791, -0.089993, -0.113568, -0.092834, -0.146456, 0.013542, 0.060745, -0.15303, -0.109168, -0.109301, -0.143306, -0.149869, -0.154535, -0.239305, -0.244995, 0.338523, 0.112196, 0.101114, 0.096749, 0.10945, 0.113105, 0.106423, 0.104417, 0.106452, 0.105168, 0.114217, 0.105313, 0.105099, 0.113989, 0.129099, 0.126495, 0.147508, 0.136396, 0.142714, 0.151153, 0.140427, 0.144648]"
c1ccc(N=C(N2CCOCC2)n2nnc3ccccc23)cc1,"[-0.127676, -0.079966, -0.188606, 0.23754, -0.521203, 0.40602, -0.167123, -0.068508, 0.053312, -0.356345, 0.053312, -0.068508, -0.021498, -0.108588, -0.298964, 0.117933, -0.138768, -0.097958, -0.065237, -0.154834, 0.093516, -0.188606, -0.079966, 0.104639, 0.107886, 0.121408, 0.097989, 0.097989, 0.076062, 0.076062, 0.076062, 0.076062, 0.097989, 0.097989, 0.138401, 0.117953, 0.115726, 0.139209, 0.121408, 0.107886]"
CCOC(=O)c1sc(C=C[NH+](C)C)nc1C(F)(F)F,"[-0.377405, 0.134283, -0.287345, 0.605907, -0.553349, -0.170251, 0.172557, 0.213624, -0.191703, 0.019586, 0.077916, -0.243846, -0.243846, -0.35784, 0.033327, 0.752437, -0.242356, -0.242356, -0.242356, 0.122637, 0.122637, 0.122637, 0.075412, 0.075412, 0.205209, 0.163744, 0.347376, 0.151326, 0.151326, 0.151326, 0.151326, 0.151326, 0.151326]"
CCOC(=O)CSc1nnc(-c2ccccc2)n1-n1cccc1,"[-0.366398, 0.125497, -0.287419, 0.672132, -0.597174, -0.31376, -0.000761, 0.20356, -0.350336, -0.370176, 0.251275, 0.003544, -0.114613, -0.090788, -0.083595, -0.090788, -0.114613, -0.023531, 0.101341, -0.119701, -0.173463, -0.173463, -0.119701, 0.119841, 0.119841, 0.119841, 0.073666, 0.073666, 0.179028, 0.179028, 0.119217, 0.116142, 0.113818, 0.116142, 0.119217, 0.15441, 0.137332, 0.137332, 0.15441]"
C[NH2+]CC1(C[NH+](C)C(C)C(C)(C)C)CCOCC1,"[-0.210174, -0.122051, -0.08161, 0.124871, -0.125091, 0.018033, -0.254007, 0.088855, -0.404922, 0.224616, -0.397325, -0.397325, -0.397325, -0.24738, 0.070893, -0.302019, 0.070893, -0.24738, 0.136039, 0.136039, 0.136039, 0.314026, 0.314026, 0.127089, 0.127089, 0.138232, 0.138232, 0.250289, 0.153235, 0.153235, 0.153235, 0.107926, 0.134741, 0.134741, 0.134741, 0.118102, 0.118102, 0.118102, 0.118102, 0.118102, 0.118102, 0.118102, 0.118102, 0.118102, 0.11051, 0.11051, 0.073634, 0.073634, 0.073634, 0.073634, 0.11051, 0.11051]"
CC1(C)C(C(=O)NC(C#N)C2CCOC2)C1(C)C,"[-0.375101, 0.175163, -0.375101, -0.314971, 0.619428, -0.657189, -0.431704, 0.088521, 0.321669, -0.498919, -0.036796, -0.200318, 0.079024, -0.365238, 0.037252, 0.175163, -0.375101, -0.375101, 0.111595, 0.111595, 0.111595, 0.111595, 0.111595, 0.111595, 0.143875, 0.329894, 0.134988, 0.091825, 0.101699, 0.101699, 0.060808, 0.060808, 0.07229, 0.07229, 0.111595, 0.111595, 0.111595, 0.111595, 0.111595, 0.111595]"
CC(C)(C)OC(=O)N1CCCCC1C1(C[NH3+])CCC1,"[-0.424018, 0.452981, -0.431978, -0.440112, -0.354361, 0.690319, -0.668205, -0.242924, -0.016345, -0.147208, -0.112182, -0.181908, 0.080826, 0.067627, -0.014765, -0.430637, -0.206556, -0.128414, -0.208559, 0.124754, 0.122598, 0.125188, 0.119111, 0.12651, 0.123348, 0.123603, 0.125204, 0.134787, 0.088251, 0.068098, 0.08076, 0.075429, 0.075937, 0.072506, 0.093717, 0.084685, 0.052904, 0.104707, 0.096345, 0.396452, 0.38292, 0.401869, 0.083124, 0.093606, 0.080247, 0.076817, 0.088236, 0.094709]"
Cc1ncc(-c2nsc3occ(Br)c23)o1,"[-0.456634, 0.499699, -0.516237, -0.052401, 0.124855, 0.206172, -0.447505, 0.205464, 0.131676, -0.101367, -0.013064, -0.000298, -0.046073, -0.139056, -0.214065, 0.163457, 0.163457, 0.163457, 0.156821, 0.171643]"
COc1ccc(-c2cc(N3CCOCC3)c(C#N)c(=O)o2)cc1OC,"[-0.140471, -0.176631, 0.167376, -0.217512, -0.105997, -0.013782, 0.307182, -0.364085, 0.274242, -0.03401, -0.086242, 0.04784, -0.352272, 0.04784, -0.086242, -0.315772, 0.360016, -0.573677, 0.606484, -0.659616, -0.243473, -0.220477, 0.147724, -0.243367, -0.125715, 0.104666, 0.104666, 0.104666, 0.141007, 0.130375, 0.172353, 0.117125, 0.117125, 0.079414, 0.079414, 0.079414, 0.079414, 0.117125, 0.117125, 0.14275, 0.104666, 0.104666, 0.104666]"
Cc1cccc(C)c1C(C)OC(=O)c1ncn(-c2ccccc2)n1,"[-0.373217, 0.128946, -0.18246, -0.095661, -0.18246, 0.128946, -0.373217, -0.099188, 0.230994, -0.408263, -0.255075, 0.575058, -0.589609, 0.162902, -0.412609, 0.115644, 0.152954, 0.135671, -0.169555, -0.073294, -0.101562, -0.073294, -0.169555, -0.329237, 0.114453, 0.114453, 0.114453, 0.110003, 0.103791, 0.110003, 0.114453, 0.114453, 0.114453, 0.059101, 0.131219, 0.131219, 0.131219, 0.17944, 0.132965, 0.117305, 0.113891, 0.117305, 0.132965]"
Cn1c(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(=O)n(C)c1=O,"[-0.227546, -0.136835, 0.407659, -0.424176, 0.576943, -0.509656, -0.295584, -0.371565, 0.760443, -0.232986, -0.232986, -0.232986, 0.760443, -0.232986, -0.232986, -0.232986, -0.456879, 0.575806, -0.649426, -0.192208, -0.199692, 0.610844, -0.639822, 0.139749, 0.139749, 0.139749, 0.34444, 0.159831, 0.159831, 0.159831, 0.18784, 0.126049, 0.126049, 0.126049]"
O=C1c2c(c(O)c3c(c2)C[C@](O)(C)[C@H](O)C3)C(=O)C=C1OC,"[-0.502053, 0.393163, -0.035932, -0.217883, 0.30503, -0.492674, -0.024439, 0.106191, -0.146704, -0.267268, 0.334933, -0.66587, -0.434749, 0.181224, -0.624852, -0.214343, 0.477465, -0.530112, -0.349728, 0.20081, -0.173524, -0.138456, 0.411998, 0.127201, 0.115537, 0.115537, 0.453731, 0.128949, 0.128949, 0.128949, 0.046934, 0.413458, 0.107875, 0.107875, 0.166351, 0.122142, 0.122142, 0.122142]"
CN(C)c1cccc(F)c1C(C)(O)C(F)(F)F,"[-0.225664, -0.114494, -0.225664, 0.16416, -0.190897, -0.048058, -0.233761, 0.266708, -0.147592, -0.186199, 0.236649, -0.420113, -0.61742, 0.699453, -0.248137, -0.248137, -0.248137, 0.106225, 0.106225, 0.106225, 0.106225, 0.106225, 0.106225, 0.125172, 0.121483, 0.153563, 0.136673, 0.136673, 0.136673, 0.339717]"
s1c2c(nc(-c3cc([N+]([O-])=O)ccc3)c1=NO)cccc2,"[-0.007959, -0.005862, 0.173762, -0.384621, 0.201724, 0.035502, -0.126324, 0.057788, 0.59882, -0.425086, -0.417373, -0.103966, -0.070338, -0.078475, 0.06367, -0.148044, -0.397459, -0.153125, -0.093976, -0.08306, -0.132318, 0.131477, 0.144601, 0.135403, 0.126984, 0.4616, 0.130632, 0.115344, 0.119242, 0.131435]"
CN(Cc1ccccc1F)C(=O)Nc1nnc2ccccn12,"[-0.22607, -0.187602, -0.04849, -0.045777, -0.122412, -0.118678, -0.06787, -0.233297, 0.246312, -0.146994, 0.644408, -0.693006, -0.502346, 0.399135, -0.375787, -0.414248, 0.301742, -0.183291, -0.043974, -0.142284, 0.035458, -0.069749, 0.120469, 0.120469, 0.120469, 0.099682, 0.099682, 0.117744, 0.110813, 0.114122, 0.148849, 0.374694, 0.159542, 0.13507, 0.144882, 0.128333]"
C[NH2+]Cc1c(C)noc1-c1c(OC)cc(OC)cc1OC,"[-0.195579, -0.138332, -0.005731, -0.17379, 0.263605, -0.393377, -0.373795, -0.077716, 0.21692, -0.280341, 0.28459, -0.204829, -0.130457, -0.408505, 0.341758, -0.224123, -0.130629, -0.414215, 0.290904, -0.203763, -0.12894, 0.135648, 0.111056, 0.139734, 0.368684, 0.347739, 0.112089, 0.12641, 0.15074, 0.144418, 0.147618, 0.109056, 0.106938, 0.116023, 0.152083, 0.115086, 0.109695, 0.10938, 0.147972, 0.110947, 0.110176, 0.114856]"
COc1ccc(-c2cc(CC#N)c(C)s2)cc1OC,"[-0.125042, -0.238894, 0.152411, -0.21517, -0.140033, 0.067883, 0.003521, -0.237735, 0.021988, -0.209095, 0.402255, -0.575719, 0.038262, -0.359368, -0.007235, -0.267219, 0.160847, -0.238681, -0.123106, 0.108006, 0.108006, 0.108006, 0.128801, 0.116148, 0.143693, 0.168021, 0.168021, 0.130949, 0.130949, 0.130949, 0.124566, 0.108006, 0.108006, 0.108006]"
[NH3+]C(c1ccco1)c1nc(-c2cccs2)cs1,"[-0.45017, 0.090988, 0.123965, -0.223027, -0.19923, 0.035304, -0.160741, 0.126921, -0.375561, 0.190814, -0.03845, -0.162169, -0.113579, -0.192582, 0.061969, -0.261995, 0.113093, 0.397908, 0.397908, 0.397908, 0.160788, 0.161578, 0.153837, 0.133167, 0.144797, 0.129235, 0.163041, 0.194282]"
C[NH2+]Cc1sc(N(Cc2cccs2)C(C)C)nc1C,"[-0.205383, -0.143815, -0.023101, -0.1662, -0.038345, 0.289977, -0.153222, -0.049789, 0.006848, -0.176945, -0.118296, -0.19417, 0.027215, 0.230078, -0.389975, -0.389975, -0.562388, 0.265861, -0.3913, 0.134516, 0.134516, 0.134516, 0.351785, 0.351785, 0.128636, 0.128636, 0.111295, 0.111295, 0.13662, 0.129233, 0.161574, 0.052543, 0.119144, 0.119144, 0.119144, 0.119144, 0.119144, 0.119144, 0.133704, 0.133704, 0.133704]"
N#Cc1nn(CC(F)F)cc1I,"[-0.467807, 0.310275, 0.090215, -0.341121, 0.242379, -0.210962, 0.437685, -0.232049, -0.232049, -0.09607, -0.087075, -0.00537, 0.163115, 0.163115, 0.077008, 0.188711]"
CCOC(=O)C1=C(COC(=O)c2cc(C)sc2C)NC(=O)NC1,"[-0.362708, 0.123807, -0.279218, 0.591866, -0.635906, -0.266564, 0.251817, -0.010494, -0.271299, 0.606189, -0.576846, -0.169423, -0.224315, 0.103793, -0.358288, 0.014747, 0.128778, -0.3723, -0.421325, 0.714143, -0.742892, -0.430329, 0.056926, 0.117225, 0.117225, 0.117225, 0.068234, 0.068234, 0.113572, 0.113572, 0.146556, 0.130972, 0.130972, 0.130972, 0.136647, 0.136647, 0.136647, 0.335917, 0.380906, 0.074159, 0.074159]"
CC(=O)Nc1nc(C)c(-c2sccc2C)s1,"[-0.500483, 0.692534, -0.668299, -0.418062, 0.340502, -0.532905, 0.261028, -0.385288, -0.108533, -0.066882, 0.036132, -0.18314, -0.183283, 0.120129, -0.361106, 0.004162, 0.170516, 0.170516, 0.170516, 0.386196, 0.131595, 0.131595, 0.131595, 0.162003, 0.135837, 0.12104, 0.12104, 0.12104]"
Cc1c[nH]nc1NS(=O)(=O)c1cc(F)ccc1Cl,"[-0.335309, -0.052253, -0.083521, -0.093275, -0.480939, 0.286459, -0.558272, 1.241942, -0.626876, -0.626876, -0.149406, -0.191823, 0.305732, -0.155097, -0.169126, -0.111385, 0.142025, -0.084586, 0.119697, 0.119697, 0.119697, 0.151392, 0.360639, 0.344832, 0.184975, 0.179663, 0.161996]"
CS(=O)c1nncn1-c1nccc(Oc2ccc(F)cc2)n1,"[-0.472538, 0.641386, -0.70489, 0.137863, -0.281179, -0.302688, 0.153395, -0.074573, 0.503307, -0.451139, 0.193044, -0.307271, 0.477704, -0.257344, 0.22282, -0.165675, -0.206907, 0.288463, -0.16854, -0.206907, -0.165675, -0.513105, 0.184551, 0.184551, 0.184551, 0.176541, 0.139745, 0.176143, 0.152144, 0.155039, 0.155039, 0.152144]"
Fc1c(C(C#N)c2n3ncnc3nc(C)c2)cccc1,"[-0.148458, 0.250499, -0.053725, -0.092953, 0.337966, -0.487926, 0.213115, 0.073636, -0.357028, 0.21869, -0.578185, 0.446646, -0.498253, 0.410733, -0.422757, -0.29781, -0.107634, -0.113091, -0.056675, -0.222398, 0.184642, 0.159988, 0.146339, 0.150944, 0.150561, 0.163535, 0.136388, 0.117645, 0.120734, 0.154833]"
CCC1C[NH2+]CC[NH+]1C1OC(CO)C(O)C(O)C1O,"[-0.319995, -0.158251, 0.090888, -0.092985, -0.18887, -0.045843, -0.072315, -0.086909, 0.217159, -0.312999, 0.113523, 0.068228, -0.577991, 0.11878, -0.628414, 0.113523, -0.606894, 0.101531, -0.58671, 0.110296, 0.110296, 0.110296, 0.099807, 0.099807, 0.118064, 0.147245, 0.147245, 0.377041, 0.377041, 0.141144, 0.141144, 0.137818, 0.137818, 0.34701, 0.106264, 0.063949, 0.07809, 0.07809, 0.444205, 0.069573, 0.405014, 0.063949, 0.433448, 0.077001, 0.432886]"
CC(C)(C)C1CCC(CC(=O)[O-])(n2cnnn2)CC1,"[-0.38368, 0.235281, -0.38368, -0.38368, -0.02628, -0.154625, -0.204179, 0.235643, -0.369742, 0.741272, -0.769387, -0.862998, 0.097315, 0.141928, -0.371677, -0.156945, -0.15824, -0.204179, -0.154625, 0.104617, 0.104617, 0.104617, 0.104617, 0.104617, 0.104617, 0.104617, 0.104617, 0.104617, 0.053532, 0.077067, 0.077067, 0.097295, 0.097295, 0.131804, 0.131804, 0.17633, 0.097295, 0.097295, 0.077067, 0.077067]"
Fc1ccc(C2=CCN(c3ncccn3)CC2)cc1,"[-0.174711, 0.293843, -0.231975, -0.109705, 0.034669, 0.046693, -0.185954, 0.003998, -0.177486, 0.490188, -0.503918, 0.173069, -0.251247, 0.171111, -0.505264, -0.007768, -0.1807, -0.110729, -0.23104, 0.144369, 0.117406, 0.11593, 0.073027, 0.0762, 0.098746, 0.137974, 0.098588, 0.070303, 0.071131, 0.096428, 0.100004, 0.112961, 0.143859]"
Nc1c(-c2ccccc2)ncnc1N1CCCCC1,"[-0.656852, 0.095442, 0.152445, 0.034728, -0.134275, -0.091329, -0.102599, -0.091329, -0.134275, -0.501476, 0.239665, -0.476727, 0.273722, -0.216727, -0.017264, -0.142511, -0.119805, -0.142511, -0.017264, 0.337622, 0.337622, 0.116941, 0.109979, 0.109734, 0.109979, 0.116941, 0.082641, 0.067002, 0.067002, 0.080404, 0.080404, 0.06893, 0.06893, 0.080404, 0.080404, 0.067002, 0.067002]"
CCN1C(=O)C2(CCC3C[NH+](Cc4c(C)noc4C)CC23)N=C1C,"[-0.35929, 0.044927, -0.208069, 0.481656, -0.590629, 0.137051, -0.168584, -0.151743, 0.000613, -0.079433, -0.001087, -0.054484, -0.200537, 0.263912, -0.399204, -0.381637, -0.081523, 0.290796, -0.427918, -0.064833, -0.067245, -0.596582, 0.448864, -0.439533, 0.124445, 0.116299, 0.113131, 0.090497, 0.0861, 0.102504, 0.097756, 0.087932, 0.09172, 0.077897, 0.108141, 0.141157, 0.309129, 0.147546, 0.138344, 0.151925, 0.14615, 0.152487, 0.163889, 0.161254, 0.156984, 0.13482, 0.123969, 0.099966, 0.160913, 0.16335, 0.156208]"
CSc1c(C#N)c(N)c(C#N)c(N)c1NC(C)=O,"[-0.352696, -0.038963, 0.008578, -0.191955, 0.34198, -0.575666, 0.322624, -0.60106, -0.250134, 0.353388, -0.546427, 0.27476, -0.575595, 0.029591, -0.420262, 0.664946, -0.491533, -0.73109, 0.145722, 0.145722, 0.145722, 0.375115, 0.375115, 0.372933, 0.372933, 0.367323, 0.159643, 0.159643, 0.159643]"
CC(C)(C)C(=O)Nc1ccc(F)c(F)c1C(=O)[O-],"[-0.376293, 0.161626, -0.376293, -0.376293, 0.551285, -0.673406, -0.413626, 0.227362, -0.171467, -0.183593, 0.164587, -0.137969, 0.180192, -0.126012, -0.238467, 0.716625, -0.803417, -0.772259, 0.115029, 0.115029, 0.115029, 0.115029, 0.115029, 0.115029, 0.115029, 0.115029, 0.115029, 0.308414, 0.138936, 0.164807]"
CN1CC2(CC[NH2+]CC2)Nc2cc3c(cc21)OCCO3,"[-0.223145, -0.146227, -0.112992, 0.249384, -0.245285, 0.006854, -0.204137, 0.007812, -0.241785, -0.48839, 0.146679, -0.308199, 0.130718, 0.124806, -0.301427, 0.080272, -0.285739, 0.025699, 0.019743, -0.284904, 0.093457, 0.115601, 0.10857, 0.093856, 0.071256, 0.109831, 0.096146, 0.10139, 0.112623, 0.373727, 0.380391, 0.10258, 0.104487, 0.112761, 0.109385, 0.310656, 0.153038, 0.138367, 0.07755, 0.101144, 0.10212, 0.081326]"
Cc1onc2c1CCc1c-2cnnc1Br,"[-0.40793, 0.262614, -0.079241, -0.314059, 0.134778, -0.112695, -0.11392, -0.163517, 0.070183, 0.030656, 0.048692, -0.222448, -0.25879, 0.175699, -0.074454, 0.15094, 0.15094, 0.15094, 0.10377, 0.10377, 0.113549, 0.113549, 0.13697]"
C[NH+](C)CC(Nc1nc(N)nc2c1CC[NH2+]CC2)c1ccccc1,"[-0.241842, 0.083727, -0.241842, -0.123781, 0.099828, -0.393362, 0.40123, -0.574213, 0.611936, -0.720636, -0.653039, 0.278564, -0.188406, -0.164109, -0.00126, -0.218425, 0.008945, -0.226241, 0.027171, -0.140935, -0.088033, -0.095708, -0.088033, -0.140935, 0.147495, 0.147495, 0.147495, 0.304344, 0.147495, 0.147495, 0.147495, 0.125412, 0.125412, 0.06556, 0.307462, 0.372449, 0.372449, 0.109962, 0.109962, 0.108995, 0.108995, 0.379679, 0.379679, 0.109033, 0.109033, 0.120936, 0.120936, 0.123512, 0.109787, 0.107532, 0.109787, 0.123512]"
CC1(C)c2c(F)ccc(N)c2CN(C2CC2)S1(=O)=O,"[-0.389888, 0.096314, -0.389888, -0.105548, 0.226506, -0.155011, -0.222975, -0.188623, 0.23922, -0.709192, -0.076685, -0.045378, -0.316521, 0.096892, -0.245854, -0.245854, 1.109422, -0.62398, -0.62398, 0.133128, 0.133128, 0.133128, 0.133128, 0.133128, 0.133128, 0.149108, 0.135683, 0.350067, 0.350067, 0.102391, 0.102391, 0.071579, 0.127742, 0.127742, 0.127742, 0.127742]"
S(=O)(=O)(N)c1c2occc2c(OC)c(C([O-])=O)c1O,"[1.344863, -0.687306, -0.718148, -0.841264, -0.422821, 0.266479, -0.170352, 0.030627, -0.215511, -0.148443, 0.296191, -0.265167, -0.116175, -0.362087, 0.696395, -0.620644, -0.687911, 0.439242, -0.635444, 0.39111, 0.400776, 0.144937, 0.16351, 0.097793, 0.113464, 0.098092, 0.407791]"
Cc1nnc(N2CCCC3(CN(c4ccccn4)CCO3)C2)o1,"[-0.445109, 0.461791, -0.412239, -0.493161, 0.484276, -0.158462, -0.022336, -0.137805, -0.225858, 0.261236, -0.133294, -0.16852, 0.347251, -0.244885, -0.017894, -0.196535, 0.102666, -0.48332, -0.068261, 0.04637, -0.356642, -0.104232, -0.258715, 0.163194, 0.164485, 0.159712, 0.080847, 0.099845, 0.085974, 0.096275, 0.09298, 0.104514, 0.085101, 0.113314, 0.138277, 0.114338, 0.11992, 0.089782, 0.08588, 0.073089, 0.068321, 0.088046, 0.099878, 0.099907]"
CCOC(=O)c1[nH]c2ccccc2c(=O)c1Br,"[-0.360033, 0.124865, -0.265725, 0.578679, -0.55354, 0.092204, -0.264703, 0.225863, -0.193991, -0.053656, -0.105115, -0.081191, -0.110556, 0.407154, -0.644519, -0.120386, -0.075104, 0.120493, 0.120493, 0.120493, 0.079038, 0.079038, 0.372977, 0.152918, 0.120303, 0.120201, 0.113802]"
Cc1cnnn1Cc1ncn2c1CN(c1ncccn1)CCC2,"[-0.392348, 0.178434, -0.118944, -0.325328, -0.247907, 0.12851, -0.094263, 0.098548, -0.557583, 0.103613, -0.002742, 0.023367, -0.083226, -0.184981, 0.477542, -0.447258, 0.168328, -0.247381, 0.164024, -0.49343, -0.025342, -0.17683, -0.033987, 0.144115, 0.144115, 0.144115, 0.162033, 0.119815, 0.119815, 0.141674, 0.105933, 0.105933, 0.100448, 0.137769, 0.100448, 0.07996, 0.07996, 0.099128, 0.099128, 0.102399, 0.102399]"
Cc1ocnc1C1[NH2+]CCC1NC(=O)OC(C)(C)C,"[-0.403411, 0.22574, -0.192036, 0.221689, -0.464531, 0.005649, 0.058964, -0.214062, 0.020175, -0.203032, 0.155745, -0.507587, 0.751479, -0.66629, -0.38939, 0.459616, -0.434203, -0.434203, -0.434203, 0.146085, 0.146085, 0.146085, 0.155819, 0.136679, 0.364801, 0.364801, 0.104937, 0.104937, 0.107764, 0.107764, 0.066058, 0.363389, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541, 0.12541]"
CCOc1cc(CCC(=O)N2CC(C)CC(C)C2)cc(N)c1O,"[-0.364696, 0.12526, -0.260678, 0.14708, -0.342047, 0.118352, -0.137223, -0.260804, 0.540995, -0.67229, -0.178885, -0.0669, 0.056483, -0.363295, -0.195905, 0.056483, -0.363295, -0.0669, -0.322457, 0.196382, -0.717005, 0.070403, -0.523918, 0.115738, 0.115738, 0.115738, 0.065335, 0.065335, 0.126393, 0.084463, 0.084463, 0.120482, 0.120482, 0.083256, 0.083256, 0.053795, 0.107001, 0.107001, 0.107001, 0.079922, 0.079922, 0.053795, 0.107001, 0.107001, 0.107001, 0.083256, 0.083256, 0.130104, 0.349996, 0.349996, 0.438133]"
O=c1n(O)c2ncccc2c(-c2cc(-c3c(C[NH3+])cccc3)ccc2)c1,"[-0.66631, 0.504494, 0.061136, -0.448965, 0.283115, -0.454776, 0.141308, -0.165824, -0.035038, -0.077831, 0.112999, 0.064326, -0.187928, 0.066983, 0.016894, 0.015235, 0.013014, -0.43406, -0.153056, -0.099714, -0.090164, -0.139405, -0.141897, -0.071504, -0.148375, -0.306705, 0.458234, 0.109484, 0.137742, 0.122965, 0.130136, 0.120489, 0.089193, 0.388918, 0.399793, 0.388357, 0.13165, 0.111704, 0.113284, 0.117158, 0.116909, 0.111842, 0.123328, 0.170858]"
COc1cccc(Cl)c1C[NH+]1CC(C)OC(C(N)=O)C1,"[-0.136288, -0.199178, 0.239355, -0.245883, -0.027978, -0.201401, 0.126844, -0.107056, -0.122378, -0.073075, 0.006394, -0.125444, 0.227362, -0.393774, -0.330777, 0.046213, 0.618424, -0.677091, -0.705272, -0.110045, 0.11176, 0.11176, 0.11176, 0.138167, 0.125049, 0.135533, 0.135694, 0.135694, 0.298289, 0.131287, 0.131287, 0.064388, 0.128252, 0.128252, 0.128252, 0.116856, 0.390234, 0.390234, 0.139149, 0.139149]"
s1c2[n+](c(-c3ccc([N+]([O-])=O)cc3)c1)CCS2,"[0.274573, 0.042397, 0.023921, 0.147057, 0.066777, -0.110713, -0.100836, 0.060064, 0.595882, -0.415093, -0.417605, -0.101489, -0.104976, -0.261164, -0.020363, -0.152992, 0.071173, 0.149998, 0.151329, 0.150713, 0.146429, 0.235263, 0.131744, 0.135786, 0.151239, 0.150888]"
OCc1c(OCC(F)(F)C(F)F)nc2sccn12,"[-0.619696, 0.110373, -0.088908, 0.293389, -0.226167, -0.088608, 0.413928, -0.210208, -0.210208, 0.291496, -0.198571, -0.198571, -0.592766, 0.216118, 0.074476, -0.231572, -0.026317, 0.001757, 0.437299, 0.068547, 0.068547, 0.123387, 0.123387, 0.115281, 0.19519, 0.158412]"
CN1Cc2c(F)ccc(N)c2C2(CCCCC2)S1(=O)=O,"[-0.210937, -0.281079, -0.050579, -0.074894, 0.210367, -0.163603, -0.203474, -0.194112, 0.271894, -0.667027, -0.125601, 0.010039, -0.178477, -0.112237, -0.130565, -0.112237, -0.178477, 1.119303, -0.658385, -0.658385, 0.121186, 0.121186, 0.121186, 0.103777, 0.103777, 0.143478, 0.13315, 0.344656, 0.344656, 0.098148, 0.098148, 0.078064, 0.078064, 0.073284, 0.073284, 0.078064, 0.078064, 0.098148, 0.098148]"
Cn1ncc(C#N)c1NS(=O)(=O)c1ccc(F)c(F)c1,"[-0.247454, 0.169096, -0.376899, 0.01555, -0.173188, 0.366255, -0.540718, 0.262372, -0.570813, 1.202234, -0.603389, -0.603389, -0.112626, -0.058738, -0.18281, 0.215288, -0.12247, 0.188413, -0.129171, -0.174699, 0.137363, 0.137363, 0.137363, 0.163508, 0.386171, 0.148662, 0.17917, 0.187555]"
Oc1ccccc1-c1[nH]nc(C(F)(F)F)c1Cl,"[-0.514611, 0.303829, -0.253395, -0.060052, -0.140406, -0.108343, -0.092222, 0.112436, -0.092653, -0.289701, -0.108909, 0.776545, -0.252592, -0.252592, -0.252592, -0.016244, -0.047789, 0.463087, 0.146607, 0.112453, 0.110767, 0.103438, 0.35294]"
CC1(C)CC2C(CO)OC(n3cnc4c(N)ncnc34)C2C1,"[-0.38834, 0.23633, -0.38834, -0.203123, -0.050342, 0.152484, 0.061589, -0.638044, -0.387018, 0.269676, -0.149206, 0.153887, -0.464966, -0.043706, 0.452808, -0.634295, -0.583141, 0.289716, -0.552264, 0.293094, -0.083135, -0.2014, 0.1072, 0.1072, 0.1072, 0.1072, 0.1072, 0.1072, 0.084501, 0.084501, 0.074958, 0.056446, 0.063003, 0.063003, 0.441522, 0.066788, 0.140896, 0.388753, 0.388753, 0.087561, 0.091938, 0.090957, 0.090957]"
O=c1sc2nnnn2c2sc3c(c12)CCCC3,"[-0.425701, 0.411575, 0.004243, 0.2217, -0.346538, -0.072054, -0.138483, 0.097355, 0.072127, 0.112331, 0.000948, 0.056776, -0.15628, -0.158913, -0.121739, -0.119672, -0.147848, 0.096346, 0.096346, 0.077868, 0.077868, 0.080508, 0.080508, 0.100365, 0.100365]"
CC1CC(C)CN(C(=O)C(C)Sc2nncn2Cc2ccco2)C1,"[-0.360872, 0.058992, -0.199406, 0.056903, -0.36, -0.05989, -0.160288, 0.497317, -0.654552, -0.049517, -0.352032, -0.09821, 0.199135, -0.36073, -0.34888, 0.112228, 0.005494, -0.109005, 0.174698, -0.243062, -0.204189, 0.023316, -0.173296, -0.07832, 0.107315, 0.109807, 0.105954, 0.052064, 0.084319, 0.079962, 0.055512, 0.107177, 0.105877, 0.109289, 0.088911, 0.086067, 0.119752, 0.132679, 0.129611, 0.126922, 0.178564, 0.127604, 0.149027, 0.160551, 0.149522, 0.128997, 0.098418, 0.090264]"
O=c1c(Br)cccn1CC1CCC[NH2+]C1,"[-0.674751, 0.45584, -0.062177, -0.103375, -0.04824, -0.186006, 0.034011, -0.032038, -0.072718, -0.017905, -0.163481, -0.153156, -0.002745, -0.200672, -0.032758, 0.151617, 0.141474, 0.146215, 0.107576, 0.107576, 0.074691, 0.083225, 0.083225, 0.093977, 0.093977, 0.101805, 0.101805, 0.375616, 0.375616, 0.110888, 0.110888]"
Cc1cc(-c2ncc3ccc(Br)n3n2)on1,"[-0.394559, 0.313681, -0.300851, 0.158617, 0.295572, -0.444748, 0.119508, 0.055723, -0.19292, -0.179828, 0.083266, -0.054275, 0.165812, -0.304189, -0.075668, -0.345362, 0.145452, 0.145452, 0.145452, 0.189747, 0.144154, 0.161303, 0.168658]"
O=c1nc2n(c3[nH]ncc13)C(O)(c1ccc(Cl)cc1)CS2,"[-0.675802, 0.614942, -0.589747, 0.351433, -0.22641, 0.309879, -0.163401, -0.315308, 0.031837, -0.253917, 0.441906, -0.583894, -0.058046, -0.093105, -0.150822, 0.159132, -0.142954, -0.150822, -0.093105, -0.266527, 0.011416, 0.369317, 0.153279, 0.4525, 0.129504, 0.14407, 0.14407, 0.129504, 0.160535, 0.160535]"
O=C([O-])C1CCCN1C(=O)N(CC(F)(F)F)C1CC1,"[-0.790502, 0.684842, -0.850461, -0.011885, -0.152136, -0.138525, -0.011732, -0.183211, 0.578796, -0.707846, -0.203167, -0.240659, 0.768626, -0.259275, -0.259275, -0.259275, 0.097524, -0.252816, -0.252816, 0.08294, 0.091185, 0.091185, 0.086726, 0.086726, 0.07139, 0.07139, 0.148195, 0.148195, 0.075505, 0.122588, 0.122588, 0.122588, 0.122588]"
OCc1cnnn1Cc1ccc(Cl)c(Cl)c1,"[-0.604696, 0.077907, 0.067856, -0.103366, -0.317158, -0.22354, 0.133057, -0.107994, 0.09093, -0.119663, -0.133239, 0.086853, -0.110994, 0.098517, -0.108437, -0.202848, 0.441335, 0.089223, 0.089223, 0.165088, 0.133696, 0.133696, 0.123707, 0.144378, 0.156469]"
Nc1cc(-c2ccccc2I)no1,"[-0.68358, 0.482617, -0.459878, 0.215428, 0.020782, -0.112851, -0.091839, -0.072993, -0.122466, 0.024184, -0.094117, -0.432947, -0.128292, 0.393934, 0.391148, 0.185415, 0.122022, 0.119158, 0.117115, 0.127161]"
Cc1cc(C)c(NS(=O)(=O)CC(C)CO)c(Cl)c1,"[-0.376285, 0.19286, -0.233159, 0.118409, -0.367958, 0.093961, -0.569946, 1.264851, -0.663704, -0.663704, -0.366932, 0.062521, -0.366932, 0.104946, -0.643545, 0.085403, -0.121771, -0.242229, 0.123719, 0.123719, 0.123719, 0.121642, 0.124106, 0.124106, 0.124106, 0.380196, 0.167629, 0.167629, 0.071543, 0.110323, 0.110323, 0.110323, 0.06058, 0.06058, 0.447407, 0.141567]"
COC(OC)c1c(C(F)(F)F)cnc2[nH]ccc12,"[-0.131559, -0.301629, 0.301774, -0.301629, -0.131559, 0.032149, -0.258885, 0.778217, -0.255605, -0.255605, -0.255605, 0.107115, -0.465762, 0.333516, -0.294309, 0.026132, -0.273045, -0.043513, 0.099368, 0.099368, 0.099368, 0.04832, 0.099368, 0.099368, 0.099368, 0.09926, 0.377402, 0.133387, 0.135226]"
COC(Cc1cc(C)n(C2CC2)c1C)(OC)OC,"[-0.114481, -0.373956, 0.605085, -0.310357, -0.032212, -0.400881, 0.152216, -0.379442, -0.075532, 0.094692, -0.247361, -0.247361, 0.097241, -0.375262, -0.373956, -0.114481, -0.373956, -0.114481, 0.10118, 0.10118, 0.10118, 0.116969, 0.116969, 0.127621, 0.122784, 0.122784, 0.122784, 0.07441, 0.124357, 0.124357, 0.124357, 0.124357, 0.124038, 0.124038, 0.124038, 0.10118, 0.10118, 0.10118, 0.10118, 0.10118, 0.10118]"
O=C(CC[C@@]1(C)[C@@]2(C)c3c(ccc(O)c3)C[C@@H]1[N@H+](C)CC2)C,"[-0.586944, 0.616351, -0.277648, -0.157653, 0.08947, -0.406476, 0.106047, -0.381853, 0.021978, 0.021096, -0.115924, -0.255897, 0.331967, -0.580407, -0.276323, -0.229482, 0.060925, 0.006072, -0.242268, -0.025497, -0.211514, -0.491373, 0.116937, 0.138775, 0.079788, 0.075338, 0.131928, 0.129909, 0.123553, 0.120846, 0.120705, 0.119671, 0.112163, 0.139069, 0.46422, 0.126992, 0.111663, 0.114911, 0.098614, 0.321189, 0.142898, 0.143688, 0.150416, 0.102453, 0.115688, 0.104639, 0.111282, 0.154456, 0.143949, 0.169613]"
CCc1nnc2sc(SCC(=O)n3ccnc3)nn2c1=O,"[-0.320365, -0.1286, 0.111785, -0.181278, -0.341442, 0.236543, 0.128602, 0.099712, 0.078667, -0.33201, 0.602585, -0.510202, -0.086684, -0.096994, -0.012972, -0.470369, 0.146652, -0.227016, 0.035249, 0.44018, -0.561968, 0.105675, 0.105675, 0.105675, 0.106705, 0.106705, 0.204165, 0.204165, 0.158467, 0.139223, 0.153469]"
CCOc1ccc(NC(=O)c2cc(C#N)c(=O)[nH]c2CC)cc1,"[-0.366456, 0.124897, -0.292229, 0.250853, -0.217723, -0.164093, 0.207305, -0.420056, 0.571289, -0.626756, -0.209861, -0.012761, -0.148616, 0.344393, -0.518922, 0.55557, -0.675608, -0.345084, 0.307298, -0.170686, -0.3089, -0.164093, -0.217723, 0.116218, 0.116218, 0.116218, 0.062992, 0.062992, 0.129451, 0.130815, 0.365575, 0.169248, 0.398719, 0.116514, 0.116514, 0.112074, 0.112074, 0.112074, 0.130815, 0.129451]"
CC(CO)CSc1nnnn1-c1ccc(Br)cc1,"[-0.372381, 0.038472, 0.100976, -0.645186, -0.170137, -0.004052, 0.204827, -0.351727, -0.108953, -0.158716, 0.063453, 0.135621, -0.137068, -0.119899, 0.119329, -0.130966, -0.119899, -0.137068, 0.114848, 0.114848, 0.114848, 0.069915, 0.06225, 0.06225, 0.438564, 0.114453, 0.114453, 0.148589, 0.144882, 0.144882, 0.148589]"
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N(C)c1cnn(C)c1,"[-0.386603, 0.209692, -0.258343, 0.243004, -0.170217, -0.019309, -0.121086, -0.273982, 0.571143, -0.627944, -0.187129, -0.045248, -0.211922, 1.15094, -0.632011, -0.632011, -0.278912, -0.208072, 0.0806, -0.083074, -0.430791, 0.251345, -0.253233, -0.17335, 0.13139, 0.13139, 0.13139, 0.142248, 0.086825, 0.086825, 0.091846, 0.091846, 0.133373, 0.133373, 0.138334, 0.130968, 0.118684, 0.118684, 0.118684, 0.144239, 0.129319, 0.129319, 0.129319, 0.168453]"
[O-][N+](=O)c1cc2c(cc1)N[C@@H]1[C@@H](N2)C=CC([N+](=O)[O-])=C1,"[-0.496877, 0.610194, -0.503996, 0.025368, -0.228377, 0.146812, 0.192296, -0.195225, -0.119687, -0.411816, 0.120253, 0.109509, -0.411816, -0.108777, -0.173439, 0.056607, 0.597866, -0.440531, -0.411374, -0.097314, 0.153808, 0.149456, 0.129456, 0.34903, 0.086771, 0.066281, 0.34903, 0.143775, 0.136145, 0.176574]"
FC(F)(F)[C@](O)(C(=O)N1[C@@H](C)C[NH2+][C@H](C)C1)C,"[-0.245741, 0.704539, -0.243123, -0.244621, 0.123541, -0.548203, 0.446813, -0.641455, -0.161788, 0.136956, -0.403182, -0.063787, -0.213352, 0.177475, -0.395505, -0.084901, -0.400026, 0.440875, 0.096467, 0.129466, 0.12934, 0.11937, 0.133002, 0.125991, 0.368232, 0.362789, 0.097734, 0.132553, 0.133579, 0.13064, 0.115389, 0.105674, 0.143823, 0.145545, 0.145889]"
Cc1cn2c(n1)CCC(NS(=O)(=O)c1sc(C)nc1C)C2,"[-0.383099, 0.231948, -0.223863, 0.006183, 0.299346, -0.656233, -0.206789, -0.181016, 0.179357, -0.579348, 1.238502, -0.640437, -0.640437, -0.328888, 0.093823, 0.315709, -0.412511, -0.470101, 0.351367, -0.404563, -0.087266, 0.125309, 0.125309, 0.125309, 0.152271, 0.112452, 0.112452, 0.098618, 0.098618, 0.072798, 0.36486, 0.159373, 0.159373, 0.159373, 0.143603, 0.143603, 0.143603, 0.100695, 0.100695]"
CC(C)(C)[C@@H](NC(=O)C=C(c1ccccc1)C(F)(F)F)C(N)=O,"[-0.395746, 0.24042, -0.387941, -0.386016, -0.03202, -0.396891, 0.614481, -0.657621, -0.210749, -0.119105, 0.068042, -0.140269, -0.08163, -0.088535, -0.08254, -0.134802, 0.769081, -0.251448, -0.257069, -0.256561, 0.615986, -0.683405, -0.698106, 0.110306, 0.110306, 0.110306, 0.110306, 0.110306, 0.110306, 0.110306, 0.110306, 0.110306, 0.103264, 0.319802, 0.180482, 0.121274, 0.112381, 0.109054, 0.112381, 0.121274, 0.389887, 0.389887]"
C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccccc2F)N3)C1,"[-0.247119, 0.040023, -0.037142, -0.167963, 0.056763, -0.103906, 0.009978, 0.204934, -0.288862, 0.582157, -0.703688, -0.489526, 0.298351, -0.119111, -0.114697, -0.118609, -0.065865, -0.230656, 0.263806, -0.145528, -0.379125, -0.049482, 0.143968, 0.143968, 0.143968, 0.343339, 0.117629, 0.117629, 0.108451, 0.108451, 0.370309, 0.084148, 0.119692, 0.11128, 0.115215, 0.145253, 0.374199, 0.128883, 0.128883]"
N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"[-0.533294, 0.402353, -0.350195, 0.677784, -0.619941, -0.588799, 1.22942, -0.605739, -0.605739, -0.143429, -0.038844, -0.152291, 0.187646, -0.115697, -0.152291, -0.038844, 0.224762, 0.224762, 0.381688, 0.145489, 0.162857, 0.162857, 0.145489]"
Cc1nnc2c(N3CCCCC3C)nc3ccccc3n12,"[-0.423932, 0.361603, -0.412574, -0.285912, 0.168808, 0.282698, -0.127451, -0.01165, -0.143756, -0.118139, -0.178017, 0.168524, -0.393039, -0.518516, 0.17267, -0.176694, -0.084697, -0.10646, -0.172863, 0.091087, -0.054527, 0.157619, 0.157619, 0.157619, 0.073237, 0.073237, 0.0816, 0.0816, 0.070375, 0.070375, 0.086624, 0.086624, 0.040342, 0.115398, 0.115398, 0.115398, 0.124405, 0.110766, 0.115081, 0.129521]"
Nc1nc(N2CCOCC2)nc2ncc3c(c12)CCCC3=O,"[-0.608333, 0.503894, -0.611032, 0.520881, -0.110541, -0.061271, 0.044925, -0.357367, 0.053313, -0.063495, -0.651034, 0.422889, -0.50785, 0.169823, -0.193332, 0.183642, -0.230297, -0.196244, -0.104793, -0.262657, 0.507234, -0.616463, 0.373627, 0.373627, 0.091588, 0.091588, 0.075093, 0.075093, 0.075093, 0.075093, 0.091588, 0.091588, 0.100369, 0.117672, 0.117672, 0.08718, 0.08718, 0.122029, 0.122029]"
CCc1cn(CC(C(=O)OC)[NH+](C)C)c(=O)[nH]c1=O,"[-0.325072, -0.083053, -0.141219, 0.021527, -0.125717, -0.090378, -0.070149, 0.581052, -0.555858, -0.225702, -0.133629, 0.076705, -0.257439, -0.257439, 0.65364, -0.638462, -0.469748, 0.568761, -0.648608, 0.103316, 0.103316, 0.103316, 0.081714, 0.081714, 0.179113, 0.141116, 0.141116, 0.149501, 0.12293, 0.12293, 0.12293, 0.337082, 0.154979, 0.154979, 0.154979, 0.154979, 0.154979, 0.154979, 0.400818]"
O=C1C(C)=C2[C@](C)(CC1)CC[C@@H]([C@@](O)(CO)C)C2,"[-0.615455, 0.488358, -0.070051, -0.347664, 0.096569, 0.133701, -0.380303, -0.168812, -0.258323, -0.171594, -0.157264, -0.057327, 0.31963, -0.638978, 0.041393, -0.620493, -0.434045, -0.205113, 0.118167, 0.12014, 0.108228, 0.119082, 0.114489, 0.113052, 0.088725, 0.0811, 0.109231, 0.119466, 0.079234, 0.086324, 0.08194, 0.0792, 0.064502, 0.431539, 0.057367, 0.078606, 0.411973, 0.131767, 0.120626, 0.127288, 0.096609, 0.107116]"
Cn1ccnc1-c1c(-c2ccccc2)ncn1C(CO)CO,"[-0.233382, 0.045633, -0.119578, -0.033055, -0.507703, 0.19239, -0.056102, 0.118924, 0.045327, -0.130684, -0.092877, -0.099477, -0.092877, -0.130684, -0.538274, 0.127192, -0.023446, 0.023175, 0.067508, -0.581968, 0.067508, -0.581968, 0.126583, 0.126583, 0.126583, 0.156445, 0.128812, 0.110041, 0.109827, 0.107668, 0.109827, 0.110041, 0.12457, 0.085835, 0.081272, 0.081272, 0.393257, 0.081272, 0.081272, 0.393257]"
s1c(C(=[NH+]OC(=O)c2occc2)C(=O)N)nc(C)c1,"[0.191516, 0.05099, 0.13911, -0.009628, -0.13934, 0.509577, -0.480892, 0.024506, -0.128851, 0.097911, -0.18921, -0.115323, 0.582432, -0.615773, -0.643056, -0.348169, 0.313583, -0.395866, -0.21331, 0.389502, 0.154823, 0.168126, 0.180035, 0.408529, 0.418964, 0.143208, 0.140191, 0.143155, 0.223261]"
COC(=O)c1cccc(COc2cccnc2C)c1C#N,"[-0.132011, -0.23634, 0.596982, -0.580961, -0.069035, -0.100749, -0.046343, -0.115628, 0.078608, -0.000832, -0.212379, 0.163632, -0.183558, -0.126764, 0.05806, -0.462609, 0.230514, -0.393899, -0.020291, 0.318895, -0.489132, 0.117585, 0.117585, 0.117585, 0.137991, 0.132862, 0.126977, 0.107209, 0.107209, 0.147696, 0.129086, 0.090267, 0.130597, 0.130597, 0.130597]"
CC1(C)CCCN1c1nc(Cl)nc(-n2cncn2)n1,"[-0.416847, 0.327804, -0.416847, -0.20331, -0.137598, -0.012116, -0.148872, 0.53909, -0.508923, 0.515248, -0.090688, -0.609174, 0.537266, 0.067589, 0.169598, -0.466009, 0.193223, -0.359361, -0.558576, 0.120555, 0.120555, 0.120555, 0.120555, 0.120555, 0.120555, 0.097195, 0.097195, 0.088023, 0.088023, 0.081652, 0.081652, 0.160645, 0.160792]"
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]"
CC(C)(C)C([NH3+])(CC(=O)OCc1ccccc1)C(=O)[O-],"[-0.392162, 0.208964, -0.392162, -0.392162, 0.117779, -0.462037, -0.365719, 0.646347, -0.574105, -0.266178, 0.027964, 0.068602, -0.150485, -0.094962, -0.108943, -0.094962, -0.150485, 0.646716, -0.759888, -0.778139, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.118761, 0.379698, 0.379698, 0.379698, 0.162704, 0.162704, 0.089264, 0.089264, 0.115557, 0.107819, 0.107385, 0.107819, 0.115557]"
Cc1cc(C(CC(=O)[O-])NC(=O)OC(C)(C)C)cc(Cl)n1,"[-0.409569, 0.363004, -0.252143, 0.124592, 0.164002, -0.329316, 0.7419, -0.856545, -0.803198, -0.515505, 0.758873, -0.67369, -0.387035, 0.457698, -0.432986, -0.432986, -0.432986, -0.26001, 0.325141, -0.153324, -0.502173, 0.134709, 0.134709, 0.134709, 0.134688, 0.062191, 0.127821, 0.127821, 0.359798, 0.125106, 0.125106, 0.125106, 0.125106, 0.125106, 0.125106, 0.125106, 0.125106, 0.125106, 0.163855]"
CC(=O)N1CC2(CC[NH2+]C2)Cc2c(C)cc(C)cc21,"[-0.483692, 0.615137, -0.691872, -0.176724, -0.073405, 0.122661, -0.211736, 0.010051, -0.182438, -0.057309, -0.223673, -0.040135, 0.123305, -0.368347, -0.243565, 0.17327, -0.371795, -0.259382, 0.135877, 0.158091, 0.158091, 0.158091, 0.088221, 0.088221, 0.099216, 0.099216, 0.102546, 0.102546, 0.366321, 0.366321, 0.118687, 0.118687, 0.108021, 0.108021, 0.120669, 0.120669, 0.120669, 0.112948, 0.11899, 0.11899, 0.11899, 0.131547]"
Cc1ccc(C(=O)C2(c3cccnc3)C(=O)c3ccccc3C2=O)cc1,"[-0.384171, 0.181177, -0.155044, -0.099329, -0.057765, 0.465505, -0.496547, -0.230356, 0.033769, -0.073084, -0.129276, 0.107077, -0.416058, 0.060263, 0.433404, -0.449241, -0.05269, -0.067487, -0.055323, -0.055323, -0.067487, -0.05269, 0.433404, -0.449241, -0.099329, -0.155044, 0.124103, 0.124103, 0.124103, 0.121574, 0.115074, 0.124492, 0.134057, 0.094108, 0.098745, 0.135444, 0.131494, 0.131494, 0.135444, 0.115074, 0.121574]"
CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,"[-0.314279, -0.075221, -0.059704, 0.331138, -0.425075, 0.108481, 0.741244, -0.242354, -0.242354, -0.242354, -0.312321, 0.583723, -0.636161, -0.186598, 0.159028, -0.164458, -0.077197, -0.085986, -0.077197, -0.164458, 0.117657, 0.117657, 0.117657, 0.106522, 0.106522, 0.183138, 0.139853, 0.118636, 0.115974, 0.118636, 0.139853]"
CCC(C)(C)[NH2+]C1C(=O)Nc2cccc(Br)c21,"[-0.308533, -0.182969, 0.359622, -0.431053, -0.431053, -0.288018, 0.006878, 0.549997, -0.589024, -0.395466, 0.218115, -0.200528, -0.035479, -0.181541, 0.091879, -0.069636, -0.119665, 0.1092, 0.1092, 0.1092, 0.09014, 0.09014, 0.135586, 0.135586, 0.135586, 0.135586, 0.135586, 0.135586, 0.355048, 0.355048, 0.156727, 0.41016, 0.149767, 0.122603, 0.135723]"
COC(=O)C(C)Sc1nnc(N2CCCC2)n1CC1CCCO1,"[-0.12894, -0.254091, 0.623447, -0.584844, -0.077557, -0.349149, -0.097255, 0.206049, -0.369709, -0.408732, 0.36998, -0.19625, -0.0158, -0.139824, -0.139824, -0.0158, -0.107276, -0.106752, 0.186911, -0.189098, -0.154142, 0.076599, -0.359592, 0.116898, 0.116898, 0.116898, 0.13229, 0.127899, 0.127899, 0.127899, 0.078076, 0.078076, 0.081005, 0.081005, 0.081005, 0.081005, 0.078076, 0.078076, 0.108992, 0.108992, 0.04435, 0.097276, 0.097276, 0.08548, 0.08548, 0.050399, 0.050399]"
N#Cc1nc2c(c(N3CC[NH2+]CC3)c1-c1ccccc1)CCCC2,"[-0.481909, 0.296205, 0.14958, -0.444792, 0.249858, -0.008547, 0.123415, -0.203875, -0.064502, -0.024139, -0.176277, -0.024139, -0.064502, -0.053271, 0.059223, -0.136698, -0.08452, -0.098159, -0.08452, -0.136698, -0.154308, -0.113453, -0.111845, -0.196242, 0.090274, 0.090274, 0.113915, 0.113915, 0.362169, 0.362169, 0.113915, 0.113915, 0.090274, 0.090274, 0.118868, 0.110912, 0.11074, 0.110912, 0.118868, 0.089771, 0.089771, 0.073129, 0.073129, 0.073745, 0.073745, 0.099718, 0.099718]"
CN1CN(c2ncnc3sc4c(c23)CCCC4)CC1=O,"[-0.204922, -0.138083, 0.069681, -0.199844, 0.353397, -0.463997, 0.275806, -0.479594, 0.200421, -0.005326, 0.008269, 0.020186, -0.147413, -0.153822, -0.124398, -0.113215, -0.150732, -0.177678, 0.534738, -0.65998, 0.116714, 0.116714, 0.116714, 0.085433, 0.085433, 0.093996, 0.085922, 0.085922, 0.076712, 0.076712, 0.076282, 0.076282, 0.095835, 0.095835, 0.135998, 0.135998]"
C[NH+](C)CCn1ccc(=O)c(Cc2ccc(Cl)cc2)c1O,"[-0.251988, 0.087912, -0.251988, -0.067003, -0.063128, -0.042231, 0.036392, -0.320261, 0.432397, -0.717218, -0.229141, -0.173471, 0.082273, -0.12717, -0.157467, 0.14789, -0.156904, -0.157467, -0.12717, 0.363482, -0.463285, 0.143871, 0.143871, 0.143871, 0.336882, 0.143871, 0.143871, 0.143871, 0.125768, 0.125768, 0.129577, 0.129577, 0.155059, 0.143327, 0.107437, 0.107437, 0.120808, 0.134629, 0.134629, 0.120808, 0.420615]"
COc1ccc2c(c1OC)C(=O)OC2NC(N)=O,"[-0.130648, -0.208707, 0.161095, -0.184857, -0.099257, -0.001956, -0.209309, 0.173466, -0.26647, -0.127727, 0.638368, -0.602999, -0.366443, 0.308815, -0.515738, 0.778143, -0.761886, -0.788589, 0.11079, 0.11079, 0.11079, 0.146153, 0.135259, 0.106253, 0.106253, 0.106253, 0.11848, 0.366785, 0.393446, 0.393446]"
[NH3+]Cc1ccc(F)cc1I,"[-0.427484, 0.015802, 0.00015, -0.024362, -0.244361, 0.321677, -0.159208, -0.244361, -0.024362, -0.068762, 0.389899, 0.389899, 0.389899, 0.109773, 0.109773, 0.139027, 0.1635, 0.1635]"
O=C1CC2CCC(CN1)N2C(=O)C1N=c2ccccc2=N1,"[-0.748433, 0.613171, -0.327807, 0.15087, -0.173755, -0.178014, 0.11613, -0.035567, -0.397548, -0.2203, 0.496346, -0.648809, 0.131259, -0.450873, 0.229589, -0.161234, -0.045187, -0.045187, -0.161234, 0.229589, -0.450873, 0.141562, 0.141562, 0.085675, 0.095999, 0.095999, 0.095325, 0.095325, 0.081412, 0.095791, 0.095791, 0.365124, 0.15086, 0.13777, 0.130951, 0.130951, 0.13777]"
CC(C)(C)C1CCCc2c1n[nH]c2N1CC[NH2+]CC1,"[-0.383335, 0.244491, -0.383335, -0.383335, -0.068566, -0.14184, -0.119731, -0.116988, -0.147367, 0.134052, -0.416338, -0.190868, 0.185341, -0.227007, -0.054854, -0.029915, -0.195154, -0.029915, -0.054854, 0.103849, 0.103849, 0.103849, 0.103849, 0.103849, 0.103849, 0.103849, 0.103849, 0.103849, 0.064131, 0.074773, 0.074773, 0.070677, 0.070677, 0.07206, 0.07206, 0.348838, 0.094407, 0.094407, 0.11526, 0.11526, 0.379113, 0.379113, 0.11526, 0.11526, 0.094407, 0.094407]"
CC1CCCC(C)N1C(=O)COc1nnc2ccccn12,"[-0.391733, 0.176815, -0.183118, -0.11219, -0.183118, 0.176815, -0.391733, -0.202021, 0.509688, -0.666004, -0.0776, -0.226107, 0.431718, -0.42734, -0.435384, 0.295406, -0.184608, -0.049134, -0.155474, 0.026127, -0.068941, 0.117928, 0.117928, 0.117928, 0.054983, 0.084731, 0.084731, 0.072965, 0.072965, 0.084731, 0.084731, 0.054983, 0.117928, 0.117928, 0.117928, 0.129348, 0.129348, 0.156639, 0.132848, 0.145436, 0.141933]"
COC(=O)C1CC(O)(c2ccc(Br)cc2)C1,"[-0.127035, -0.271677, 0.632875, -0.61814, -0.103981, -0.243867, 0.343972, -0.66714, -0.000157, -0.110173, -0.142831, 0.110698, -0.154042, -0.142831, -0.110173, -0.243867, 0.112226, 0.112226, 0.112226, 0.105479, 0.111727, 0.111727, 0.455803, 0.12094, 0.130811, 0.130811, 0.12094, 0.111727, 0.111727]"
O=C(COC(=O)[C@@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)N[C@@H]1CCCCNC1=O,"[-0.702669, 0.566044, -0.074799, -0.275682, 0.608444, -0.527187, -0.189264, 0.028606, -0.19631, 0.040457, -0.192813, 0.042995, -0.189009, -0.188208, 0.028301, -0.193848, -0.412644, 0.029871, -0.162325, -0.127495, -0.159777, 0.030177, -0.397703, 0.527693, -0.689942, 0.142787, 0.105287, 0.115487, 0.050467, 0.069332, 0.079583, 0.048943, 0.071266, 0.070331, 0.046539, 0.075876, 0.073841, 0.07666, 0.073637, 0.055671, 0.074524, 0.080822, 0.364892, 0.07606, 0.091805, 0.10621, 0.07405, 0.084958, 0.081117, 0.077379, 0.086863, 0.067831, 0.35487]"
CCC(C)[NH+](C)CC(N)c1cccc2ccccc12,"[-0.320679, -0.141151, 0.156267, -0.394481, -0.006992, -0.233231, -0.1114, 0.159345, -0.773459, -0.00936, -0.139209, -0.096992, -0.146333, 0.069834, -0.146333, -0.100264, -0.090461, -0.154298, 0.012137, 0.105723, 0.105723, 0.105723, 0.091137, 0.091137, 0.089892, 0.128729, 0.128729, 0.128729, 0.32928, 0.136598, 0.136598, 0.136598, 0.117719, 0.117719, 0.078899, 0.319893, 0.319893, 0.123508, 0.112234, 0.112611, 0.112611, 0.109262, 0.109558, 0.118555]"
O=c1oc(C)cc2c1C=C1[C@@](C)(O2)C=CCC1(C)C,"[-0.675173, 0.586466, -0.280652, 0.40865, -0.434593, -0.401701, 0.351639, -0.247535, -0.141509, -0.04072, 0.331207, -0.428435, -0.252002, -0.231448, -0.061511, -0.179807, 0.206817, -0.384483, -0.384483, 0.151364, 0.151364, 0.151364, 0.187247, 0.118276, 0.132704, 0.132704, 0.132704, 0.12448, 0.105969, 0.098038, 0.098038, 0.112504, 0.112504, 0.112504, 0.112504, 0.112504, 0.112504]"
Cc1[nH]nc(C(F)(F)Cl)c1I,"[-0.397495, 0.244257, -0.109406, -0.307782, -0.032111, 0.600702, -0.21214, -0.21214, -0.198476, -0.159788, -0.016734, 0.142344, 0.142344, 0.142344, 0.374079]"
Clc1ccc2nc(C3CCC[NH2+]C3)oc2c1Cl,"[-0.10197, 0.093289, -0.151354, -0.126479, 0.148681, -0.51039, 0.414225, -0.096715, -0.147804, -0.148564, -0.008124, -0.190813, -0.027824, -0.2025, 0.126043, -0.001417, -0.061772, 0.146067, 0.144994, 0.123698, 0.091276, 0.091276, 0.096813, 0.096813, 0.105663, 0.105663, 0.376663, 0.376663, 0.118949, 0.118949]"
Cn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2sccc12,"[-0.220769, -0.058725, 0.50303, -0.68065, -0.379739, 0.605037, -0.632363, -0.413761, 0.247923, -0.206953, -0.081438, -0.131179, -0.081438, -0.206953, 0.364441, -0.454119, -0.227529, 0.097255, -0.12061, -0.208471, 0.188547, 0.126582, 0.126582, 0.126582, 0.336242, 0.127592, 0.107326, 0.105935, 0.107326, 0.127592, 0.458194, 0.186589, 0.161923]"
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]"
CC(NC(=O)c1cccnc1Sc1ccccc1)C(N)=O,"[-0.371694, 0.08573, -0.411606, 0.562083, -0.652423, -0.108167, -0.044731, -0.130803, 0.112203, -0.390474, 0.205536, -0.160702, 0.076262, -0.132112, -0.092221, -0.090342, -0.087828, -0.126182, 0.612932, -0.694705, -0.715145, 0.124672, 0.124672, 0.124672, 0.101238, 0.342487, 0.144883, 0.137564, 0.106322, 0.110557, 0.114109, 0.109694, 0.114109, 0.110557, 0.394425, 0.394425]"
C=CCNC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O,"[-0.354402, -0.064721, 0.048309, -0.46887, 0.69981, -0.723824, -0.524779, 0.171765, -0.441626, 0.239929, 0.014645, -0.127228, -0.088511, -0.096733, -0.088511, -0.127228, -0.070123, -0.093517, -0.102676, -0.055591, -0.176288, 0.149344, -0.122831, -0.21441, 0.461117, -0.597754, 0.138367, 0.138367, 0.102488, 0.080801, 0.080801, 0.362741, 0.347519, 0.083166, 0.116233, 0.109752, 0.110354, 0.109752, 0.116233, 0.116213, 0.117419, 0.116383, 0.135894, 0.124075, 0.124075, 0.124075]"
Cn1c(=O)oc2cc(Cl)c(N3CC[NH2+]CC3)c(Cl)c12,"[-0.206269, -0.107825, 0.666625, -0.635658, -0.255784, 0.20763, -0.246616, 0.092783, -0.082002, 0.038513, -0.203353, -0.060885, -0.018665, -0.182095, -0.018665, -0.060885, 0.029479, -0.064062, 0.019047, 0.129612, 0.129612, 0.129612, 0.184966, 0.084604, 0.084604, 0.108827, 0.108827, 0.370578, 0.370578, 0.108827, 0.108827, 0.084604, 0.084604]"
O=C(N(C)C)N[C@H]1C(C)(C)Oc2c(cc(C#N)cc2)[C@@H]1O,"[-0.712196, 0.631058, -0.169814, -0.218387, -0.218387, -0.456609, 0.023979, 0.337238, -0.42653, -0.42653, -0.286, 0.259549, -0.096749, -0.121593, 0.001789, 0.334592, -0.55864, -0.08686, -0.204293, 0.18743, -0.616634, 0.110508, 0.110508, 0.110508, 0.110508, 0.110508, 0.110508, 0.32824, 0.090594, 0.131513, 0.131513, 0.131513, 0.131513, 0.131513, 0.131513, 0.158349, 0.133312, 0.146725, 0.076482, 0.43776]"
O=c1c(Cl)c(NCCO)ncn1-c1ccccc1,"[-0.659737, 0.478933, -0.208287, -0.066878, 0.372584, -0.339558, -0.015002, 0.104583, -0.637604, -0.498668, 0.23263, -0.130049, 0.164933, -0.173982, -0.080167, -0.096402, -0.085961, -0.160133, 0.345242, 0.077787, 0.076055, 0.050331, 0.061523, 0.43975, 0.140739, 0.136435, 0.111649, 0.109283, 0.114988, 0.134983]"
FC1=CC2(N=C1N)c1c(ccc(-c3cncnc3)c1)CC2(C)C,"[-0.120871, 0.172799, -0.291954, 0.2063, -0.629716, 0.382372, -0.668845, -0.006446, 0.079331, -0.141553, -0.139993, 0.045619, -0.008955, 0.114217, -0.42867, 0.264037, -0.429376, 0.114404, -0.168678, -0.229116, 0.189808, -0.383307, -0.372815, 0.174749, 0.375959, 0.371065, 0.120189, 0.111241, 0.112397, 0.096277, 0.114454, 0.116376, 0.103266, 0.100124, 0.113074, 0.111143, 0.110214, 0.112989, 0.107641, 0.100249]"
S1C2(SCC1)c1c(oc(C(=O)N[C@H](COC)C)c1C)CCC2,"[-0.158539, 0.148388, -0.158539, -0.124089, -0.124089, -0.177917, 0.230804, -0.179317, -0.030031, 0.523318, -0.676627, -0.42278, 0.190111, 0.006284, -0.29892, -0.12797, -0.388286, 0.084947, -0.357486, -0.202625, -0.101926, -0.201547, 0.114486, 0.114486, 0.114486, 0.114486, 0.345344, 0.057613, 0.065227, 0.065227, 0.09148, 0.09148, 0.09148, 0.118129, 0.118129, 0.118129, 0.119089, 0.119089, 0.119089, 0.110079, 0.110079, 0.083062, 0.083062, 0.091553, 0.091553]"
CCOC(=O)c1cnn(CC(=O)c2ccc3c(c2)CCC3)c1C#N,"[-0.362143, 0.120137, -0.27038, 0.618614, -0.609188, -0.184383, 0.017722, -0.314787, 0.204504, -0.223096, 0.47295, -0.516723, -0.059762, -0.111659, -0.155121, 0.089842, 0.066999, -0.151304, -0.164003, -0.109256, -0.168717, 0.063596, 0.302548, -0.444463, 0.118691, 0.118691, 0.118691, 0.073127, 0.073127, 0.163762, 0.177488, 0.177488, 0.130023, 0.122532, 0.117725, 0.086911, 0.086911, 0.071531, 0.071531, 0.089919, 0.089919]"
O=S(=O)(c1ccccc1)c1ccc(NCCCc2ccco2)nn1,"[-0.651604, 1.066067, -0.651604, -0.115069, -0.080832, -0.085661, -0.05941, -0.085661, -0.080832, -0.045624, -0.042025, -0.195376, 0.374647, -0.344352, 0.025898, -0.13929, -0.199332, 0.223127, -0.281261, -0.210285, 0.001643, -0.18398, -0.318361, -0.1754, 0.124982, 0.126237, 0.12106, 0.126237, 0.124982, 0.15616, 0.158718, 0.347511, 0.075967, 0.075967, 0.089394, 0.089394, 0.105263, 0.105263, 0.158268, 0.145787, 0.123385]"
CC1CC[NH+](C(C[NH2+]C(C)CC(N)=O)c2cccs2)CC1,"[-0.365255, 0.078175, -0.185318, -0.045287, -0.03953, 0.053185, -0.074044, -0.223566, 0.224528, -0.409015, -0.349818, 0.683437, -0.712842, -0.721245, -0.078758, -0.159207, -0.106374, -0.181059, 0.098513, -0.045287, -0.185318, 0.106021, 0.106021, 0.106021, 0.052841, 0.098775, 0.098775, 0.120216, 0.120216, 0.323269, 0.15066, 0.143089, 0.143089, 0.341853, 0.341853, 0.084156, 0.135165, 0.135165, 0.135165, 0.155555, 0.155555, 0.39379, 0.39379, 0.1587, 0.13613, 0.170234, 0.120216, 0.120216, 0.098775, 0.098775]"
CCc1cc2c(=O)[nH]c(-c3cn(CC)c(=O)[nH]c3=O)nc2s1,"[-0.318944, -0.10533, 0.063352, -0.194583, -0.166088, 0.574216, -0.681365, -0.39473, 0.430173, -0.273447, 0.110532, -0.100454, 0.022804, -0.356095, 0.662391, -0.642202, -0.462871, 0.579429, -0.596676, -0.484609, 0.190757, 0.012435, 0.104869, 0.104869, 0.104869, 0.096341, 0.096341, 0.143975, 0.355094, 0.153727, 0.101333, 0.101333, 0.120366, 0.120366, 0.120366, 0.407455]"
O=C(NC1CCCc2occc21)c1nc(-c2ccccc2)oc1C1CC1,"[-0.679012, 0.547122, -0.404867, 0.169082, -0.186397, -0.103615, -0.199511, 0.187821, -0.19339, 0.004578, -0.249656, -0.103028, -0.066152, -0.460034, 0.35393, -0.019188, -0.112273, -0.09644, -0.084074, -0.09644, -0.112273, -0.192129, 0.216434, -0.084354, -0.210552, -0.210552, 0.326055, 0.064255, 0.088442, 0.088442, 0.077992, 0.077992, 0.098627, 0.098627, 0.124968, 0.154207, 0.118698, 0.11621, 0.111648, 0.11621, 0.118698, 0.111249, 0.123162, 0.123162, 0.123162, 0.123162]"
CC(=O)Nc1ccc(SCC2=c3ccccc3=NC2)cc1,"[-0.485359, 0.678559, -0.725029, -0.418552, 0.238248, -0.195438, -0.121382, 0.042479, -0.13546, -0.189953, 0.113051, -0.048036, -0.105751, -0.105304, -0.042562, -0.187555, 0.260537, -0.557859, -0.069825, -0.121382, -0.195438, 0.165348, 0.165348, 0.165348, 0.353267, 0.133457, 0.123936, 0.12875, 0.12875, 0.114406, 0.116708, 0.1184, 0.124718, 0.138092, 0.138092, 0.123936, 0.133457]"
[O-][N+]1=C2[C@@](O)(C(=NO)CCC2)[C@H]2[C@]1([NH+]1CCOCC1)CCCC2,"[-0.555868, 0.227152, 0.101026, 0.207522, -0.55613, 0.137586, -0.193938, -0.439147, -0.189858, -0.103721, -0.186494, -0.170674, 0.228452, -0.06935, -0.089645, 0.037662, -0.337705, 0.041123, -0.095313, -0.229291, -0.109401, -0.124825, -0.13945, 0.420142, 0.448332, 0.116073, 0.103241, 0.081224, 0.096581, 0.122209, 0.113678, 0.119847, 0.338294, 0.132194, 0.124704, 0.081206, 0.105039, 0.107419, 0.080813, 0.140518, 0.152017, 0.109195, 0.138909, 0.087258, 0.069106, 0.075322, 0.075971, 0.079576, 0.091418]"
Clc1cc(C(=O)CC(c2ccccc2)C(C([O-])=O)C([O-])=O)ccc1,"[-0.149522, 0.16472, -0.188713, -0.014111, 0.511945, -0.546703, -0.296996, 0.029424, 0.059393, -0.140116, -0.08709, -0.10853, -0.088708, -0.151656, -0.288707, 0.721865, -0.836638, -0.807925, 0.729052, -0.847486, -0.796652, -0.114528, -0.058933, -0.162605, 0.150702, 0.117531, 0.128411, 0.062225, 0.111063, 0.105277, 0.107435, 0.10527, 0.111427, 0.107559, 0.103359, 0.11813, 0.140831]"
COc1ccc2c(c1)[nH+]c(N1CC[NH2+]CC1)n2C(C)(C)C,"[-0.133564, -0.234122, 0.277023, -0.224782, -0.126658, 0.056276, 0.186841, -0.30525, -0.332191, 0.409141, -0.243641, -0.052749, -0.015149, -0.184746, -0.037523, -0.064423, -0.119441, 0.376838, -0.424566, -0.420747, -0.423162, 0.115836, 0.107187, 0.105279, 0.142899, 0.144941, 0.172628, 0.391174, 0.101246, 0.099452, 0.127317, 0.11603, 0.372136, 0.371533, 0.130091, 0.123946, 0.092501, 0.138868, 0.119067, 0.134775, 0.130139, 0.140975, 0.127669, 0.127486, 0.134636, 0.132377, 0.136407]"
Clc1c(C)c(S(=O)(=O)N2CCC3(SCCO3)CC2)ccc1,"[-0.118009, 0.09473, 0.124769, -0.381445, -0.160021, 1.119572, -0.629923, -0.629923, -0.300916, 0.000149, -0.253381, 0.315312, -0.260708, -0.156352, 0.080172, -0.292391, -0.253381, 0.000149, -0.071547, -0.064286, -0.116864, 0.131756, 0.131756, 0.131756, 0.090259, 0.090259, 0.110152, 0.110152, 0.11381, 0.11381, 0.070137, 0.070137, 0.110152, 0.110152, 0.090259, 0.090259, 0.121988, 0.127702, 0.139798]"
CCc1nn(-c2ccccc2)c(-n2cccc2)c1C[NH3+],"[-0.318754, -0.13415, 0.182787, -0.433921, 0.085395, 0.14136, -0.166269, -0.077739, -0.097061, -0.077739, -0.166269, 0.156193, -0.017264, -0.090211, -0.199402, -0.199402, -0.090211, -0.188293, 0.045723, -0.430025, 0.107483, 0.107483, 0.107483, 0.100062, 0.100062, 0.129952, 0.115598, 0.11246, 0.115598, 0.129952, 0.138815, 0.136564, 0.136564, 0.138815, 0.115305, 0.115305, 0.389251, 0.389251, 0.389251]"
O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2OCCCC2C1,"[-0.686635, 0.515506, -0.255449, 0.362787, -0.514932, -0.318162, 0.206966, -0.12194, -0.272368, 0.168465, -0.090186, -0.140264, -0.015081, -0.210289, 0.179437, -0.372412, 0.076581, -0.166059, -0.142159, -0.061068, -0.044879, 0.474033, 0.178217, 0.160381, 0.077791, 0.077791, 0.103849, 0.103849, 0.037707, 0.055135, 0.055135, 0.082605, 0.082605, 0.082963, 0.082963, 0.068511, 0.089302, 0.089302]"
NS(=O)(=O)C[NH+]1CCN(c2ccccc2O)CC1,"[-0.819427, 1.284636, -0.643081, -0.643081, -0.266418, 0.029431, -0.072999, -0.06072, -0.202357, 0.050229, -0.185641, -0.132241, -0.101697, -0.246987, 0.244652, -0.523293, -0.06072, -0.072999, 0.423443, 0.423443, 0.197801, 0.197801, 0.322853, 0.137176, 0.137176, 0.096205, 0.096205, 0.115203, 0.104311, 0.106621, 0.138929, 0.458786, 0.096205, 0.096205, 0.137176, 0.137176]"
N#Cc1ccccc1Oc1ncccc1Br,"[-0.520586, 0.342776, -0.072304, -0.083879, -0.119546, -0.020758, -0.217987, 0.250009, -0.273559, 0.35472, -0.421484, 0.119682, -0.132672, -0.05639, -0.028252, -0.058693, 0.143066, 0.124752, 0.123408, 0.14667, 0.106962, 0.142525, 0.151539]"
Cc1ncc(-c2ccccn2)c(CCNC(=O)C2CC2C)n1,"[-0.44489, 0.490582, -0.487845, 0.124184, -0.121378, 0.239134, -0.182695, -0.024756, -0.147275, 0.11086, -0.447923, 0.301917, -0.238594, 0.053661, -0.402238, 0.579214, -0.72075, -0.196925, -0.268849, 0.057885, -0.343368, -0.46627, 0.14438, 0.14438, 0.14438, 0.113755, 0.141065, 0.124421, 0.129738, 0.093884, 0.117356, 0.117356, 0.071628, 0.071628, 0.334593, 0.119122, 0.129461, 0.129461, 0.080598, 0.109705, 0.109705, 0.109705]"
CC(C)([NH3+])CC(=O)c1ccccc1Br,"[-0.43613, 0.421695, -0.43613, -0.501932, -0.379903, 0.513529, -0.494176, -0.090092, -0.098948, -0.091525, -0.071278, -0.138786, 0.080692, -0.10216, 0.132098, 0.132098, 0.132098, 0.132098, 0.132098, 0.132098, 0.398279, 0.398279, 0.398279, 0.16434, 0.16434, 0.131407, 0.119145, 0.123399, 0.135088]"
Clc1c(F)ccc(F)c1CNC(=O)c1snnc1C1CC1,"[-0.065924, 0.00151, 0.218547, -0.146534, -0.17825, -0.201019, 0.247868, -0.147875, -0.075376, 0.016628, -0.405816, 0.575428, -0.609034, -0.195954, 0.219515, -0.203209, -0.161015, 0.196203, -0.064755, -0.221577, -0.216256, 0.169014, 0.161326, 0.084549, 0.09431, 0.327086, 0.108762, 0.122632, 0.109377, 0.118607, 0.121233]"
COc1ccc(Cl)cc1S(=O)(=O)n1ccnc1C(C)C,"[-0.133519, -0.203276, 0.283759, -0.197627, -0.083606, 0.134582, -0.130789, -0.130029, -0.229325, 1.180141, -0.563487, -0.563487, -0.240855, -0.086157, -0.024876, -0.49406, 0.313675, 0.042102, -0.348989, -0.348989, 0.116745, 0.116745, 0.116745, 0.156618, 0.15069, 0.14635, 0.151293, 0.134757, 0.070138, 0.110789, 0.110789, 0.110789, 0.110789, 0.110789, 0.110789]"
CCn1c2ccc(N)cc2c2c(N)c(-n3cccc3)ccc12,"[-0.3539, 0.030866, -0.094686, 0.083856, -0.18418, -0.230359, 0.273299, -0.741175, -0.286269, 0.007594, -0.171758, 0.220791, -0.655163, -0.008682, 0.024788, -0.106148, -0.23737, -0.23737, -0.106148, -0.145746, -0.251647, 0.141414, 0.111759, 0.111759, 0.111759, 0.081916, 0.081916, 0.123356, 0.124135, 0.342645, 0.342645, 0.146661, 0.342512, 0.342512, 0.129633, 0.131925, 0.131925, 0.129633, 0.120129, 0.121179]"
O=C1Cc2c(I)ccnc2N1,"[-0.646963, 0.639737, -0.322315, -0.039576, 0.063161, -0.054354, -0.211278, 0.121773, -0.477346, 0.366233, -0.427648, 0.171424, 0.171424, 0.14255, 0.103245, 0.399934]"
[O-]C(=O)C(N/C=C1/N=C(c2ccccc2)OC1=O)CO,"[-0.768428, 0.686261, -0.814783, -0.028737, -0.227274, 0.124977, -0.074357, -0.515683, 0.373747, -0.015179, -0.114114, -0.096544, -0.087115, -0.09224, -0.106238, -0.311687, 0.544649, -0.623268, 0.090335, -0.610559, 0.105268, 0.290131, 0.136745, 0.114304, 0.114534, 0.110171, 0.111832, 0.107707, 0.065598, 0.069444, 0.440502]"
CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc2ccccn12,"[-0.295088, -0.273789, 1.123304, -0.653099, -0.653099, -0.134943, -0.070894, -0.077027, -0.049706, -0.107249, -0.0357, 0.589069, -0.608916, -0.466691, 0.396913, -0.364579, -0.41464, 0.300137, -0.183762, -0.0422, -0.147139, 0.022029, -0.068445, 0.121526, 0.121526, 0.121526, 0.167666, 0.167666, 0.13263, 0.131575, 0.129121, 0.150461, 0.37169, 0.161325, 0.134469, 0.147515, 0.156818]"
CCOC(=O)c1nc(C)n(C2CCCC2C)c1N,"[-0.367966, 0.131104, -0.31656, 0.584893, -0.658595, -0.167639, -0.579158, 0.370521, -0.425215, -0.177153, 0.124518, -0.188991, -0.116244, -0.16302, 0.030688, -0.363815, 0.348892, -0.655136, 0.118701, 0.118701, 0.118701, 0.066237, 0.066237, 0.147555, 0.147555, 0.147555, 0.088307, 0.087056, 0.087056, 0.072125, 0.072125, 0.074464, 0.074464, 0.056315, 0.107268, 0.107268, 0.107268, 0.361961, 0.361961]"
CC1CNc2cc(C(=O)C(C)[NH2+]C(C)(C)C)ccc2O1,"[-0.397512, 0.225195, -0.055522, -0.43292, 0.119933, -0.186757, -0.068828, 0.418675, -0.52217, 0.08165, -0.386125, -0.300093, 0.398757, -0.429015, -0.429015, -0.429015, -0.117408, -0.207441, 0.202316, -0.278505, 0.124592, 0.124592, 0.124592, 0.051917, 0.088928, 0.088928, 0.329038, 0.129386, 0.122263, 0.13623, 0.13623, 0.13623, 0.357822, 0.357822, 0.134882, 0.134882, 0.134882, 0.134882, 0.134882, 0.134882, 0.134882, 0.134882, 0.134882, 0.132023, 0.139261]"
c1ccc(-n2cccc2Cn2nnc3ccccc23)cc1,"[-0.103039, -0.077787, -0.167892, 0.157936, -0.027354, -0.094887, -0.214516, -0.252197, 0.085349, -0.103061, 0.106788, -0.165517, -0.352948, 0.125359, -0.137364, -0.100435, -0.074436, -0.151832, 0.071655, -0.167892, -0.077787, 0.110275, 0.111783, 0.125694, 0.130728, 0.133316, 0.143341, 0.124277, 0.124277, 0.133349, 0.11282, 0.117644, 0.116876, 0.125694, 0.111783]"
CCCCC(Nn1cncn1)c1ccc(Cl)cc1,"[-0.330829, -0.070181, -0.118872, -0.186796, 0.093111, -0.396646, 0.262336, 0.097551, -0.521199, 0.174654, -0.408177, 0.052444, -0.111798, -0.161412, 0.153895, -0.156504, -0.161412, -0.111798, 0.096804, 0.096804, 0.096804, 0.064323, 0.064323, 0.069268, 0.069268, 0.078499, 0.078499, 0.055922, 0.311235, 0.170796, 0.143352, 0.117728, 0.135139, 0.135139, 0.117728]"
O=C(OC)N1[C@](C(=O)OC)(Cc2ccccc2)C=C[C@H]1C,"[-0.677167, 0.695057, -0.259887, -0.126161, -0.302241, 0.132779, 0.56111, -0.57032, -0.216342, -0.136565, -0.238338, 0.102336, -0.145225, -0.102127, -0.109674, -0.102127, -0.145225, -0.173615, -0.127871, 0.197436, -0.390608, 0.110098, 0.110098, 0.110098, 0.117265, 0.117265, 0.117265, 0.111507, 0.111507, 0.109649, 0.104247, 0.10259, 0.104247, 0.109649, 0.136627, 0.144988, 0.063571, 0.118035, 0.118035, 0.118035]"
COc1ccc(Oc2c(O)oc3cc(OC)ccc3c2=O)cc1,"[-0.130223, -0.25588, 0.24637, -0.209446, -0.176116, 0.212571, -0.250625, -0.117985, 0.448075, -0.476509, -0.216644, 0.27512, -0.329956, 0.304126, -0.22059, -0.134728, -0.246775, -0.035545, -0.176226, 0.377242, -0.619029, -0.176116, -0.209446, 0.108479, 0.108479, 0.108479, 0.135061, 0.132371, 0.495683, 0.173563, 0.108479, 0.108479, 0.108479, 0.141778, 0.121577, 0.132371, 0.135061]"
CSc1c(Cl)nc(NC(C)C)nc1N1CC[NH+](C)CC1,"[-0.35001, -0.049958, -0.225253, 0.332676, -0.131705, -0.543969, 0.568331, -0.422784, 0.264625, -0.394703, -0.3879, -0.566414, 0.382612, -0.187847, -0.055375, -0.066706, 0.029802, -0.244561, -0.06385, -0.053092, 0.156783, 0.122288, 0.135023, 0.343953, 0.04392, 0.110402, 0.117219, 0.115814, 0.112184, 0.119063, 0.119564, 0.081822, 0.11269, 0.129843, 0.131806, 0.342904, 0.152615, 0.139773, 0.141658, 0.131938, 0.117507, 0.093544, 0.093769]"
P(=O)(Oc1nccc(C)c1[N+]([O-])=O)(OCC)NC(C)C,"[1.409909, -0.799985, -0.437974, 0.460824, -0.416335, 0.165759, -0.237066, 0.217832, -0.388494, -0.148644, 0.611052, -0.396137, -0.416225, -0.425843, 0.145057, -0.358302, -0.701858, 0.294452, -0.391233, -0.391233, 0.105189, 0.144524, 0.138151, 0.138151, 0.138151, 0.069675, 0.069675, 0.116191, 0.116191, 0.116191, 0.316884, 0.053136, 0.113723, 0.113723, 0.113723, 0.113723, 0.113723, 0.113723]"
CC1C[NH+](CCC(C)(C#N)c2ccccc2)CC(C)O1,"[-0.40539, 0.238961, -0.125889, 0.016631, -0.043134, -0.218957, 0.129653, -0.386686, 0.32013, -0.519121, 0.044472, -0.147567, -0.089975, -0.100253, -0.089975, -0.147567, -0.125889, 0.238961, -0.40539, -0.375262, 0.125218, 0.125218, 0.125218, 0.049929, 0.136523, 0.136523, 0.334731, 0.114585, 0.114585, 0.128409, 0.128409, 0.136028, 0.136028, 0.136028, 0.119312, 0.110245, 0.107071, 0.110245, 0.119312, 0.136523, 0.136523, 0.049929, 0.125218, 0.125218, 0.125218]"
CCN(CC)c1nc(-n2cccc2)nc(-n2nnc(C(C)=O)c2C)n1,"[-0.352454, 0.027343, -0.113738, 0.028374, -0.353359, 0.523675, -0.549563, 0.54093, -0.048047, -0.070318, -0.178588, -0.182331, -0.06765, -0.549248, 0.519814, 0.016686, -0.107175, -0.248188, -0.08077, 0.557358, -0.481394, -0.578196, 0.237134, -0.409954, -0.566794, 0.112746, 0.112746, 0.112746, 0.079943, 0.079943, 0.079943, 0.079943, 0.112746, 0.112746, 0.112746, 0.127552, 0.139116, 0.139116, 0.127552, 0.163308, 0.163308, 0.163308, 0.155647, 0.155647, 0.155647]"
FC(F)(F)C(=O)N[C@H]1[C@H](OCCC)C=C(C([O-])=O)C[C@@H]1[NH3+],"[-0.229467, 0.672334, -0.230117, -0.227665, 0.38474, -0.551995, -0.381437, 0.053243, 0.155736, -0.343486, 0.066443, -0.107681, -0.324088, -0.233841, -0.033536, 0.715431, -0.823522, -0.822559, -0.203347, 0.145852, -0.462079, 0.360859, 0.105089, 0.082039, 0.05833, 0.058394, 0.076293, 0.072811, 0.102017, 0.100167, 0.100292, 0.126458, 0.122887, 0.113047, 0.11614, 0.395077, 0.412202, 0.378938]"
CCOC(=O)c1c(NC(=O)c2ccccc2)oc(C)c1C(C)=O,"[-0.367004, 0.122492, -0.268136, 0.61989, -0.618107, -0.292353, 0.395741, -0.412288, 0.60274, -0.617321, -0.0529, -0.113804, -0.087371, -0.089656, -0.083721, -0.118418, -0.192849, 0.270081, -0.40197, -0.196211, 0.593403, -0.490034, -0.560984, 0.119095, 0.122942, 0.119732, 0.072165, 0.071158, 0.368272, 0.124608, 0.112752, 0.110196, 0.110133, 0.12235, 0.143821, 0.140986, 0.144501, 0.156246, 0.170403, 0.149421]"
Cc1c(-c2ccccc2OC(F)F)nn(C)c1N,"[-0.312705, -0.127522, 0.11324, -0.047374, -0.112434, -0.124348, -0.0709, -0.231964, 0.247841, -0.335072, 0.601018, -0.234426, -0.234426, -0.546898, 0.134141, -0.232236, 0.249865, -0.714033, 0.111488, 0.111488, 0.111488, 0.110665, 0.110647, 0.114177, 0.133949, 0.076891, 0.123733, 0.123733, 0.123733, 0.363119, 0.363119]"
O=C1C2=C([C@H](O)C(C)(C)C1)C[C@@]1(C)C[C@]2(O)CC(C)(C)C1,"[-0.538, 0.501883, -0.214152, 0.125774, 0.145222, -0.621799, 0.177964, -0.393418, -0.385457, -0.323875, -0.247231, 0.206334, -0.387255, -0.27446, 0.370507, -0.675434, -0.280105, 0.245549, -0.389006, -0.387434, -0.233433, 0.050291, 0.431622, 0.116705, 0.119243, 0.122433, 0.1011, 0.117169, 0.119973, 0.129657, 0.130693, 0.117654, 0.110285, 0.109536, 0.109532, 0.112228, 0.100668, 0.10071, 0.385298, 0.087578, 0.099106, 0.106913, 0.109294, 0.107695, 0.102917, 0.110485, 0.106566, 0.089303, 0.073171]"
CCC(Nc1nc(N)nc2c1nc(C)n2C)c1ccccc1,"[-0.321014, -0.131951, 0.118879, -0.390113, 0.40109, -0.686341, 0.624757, -0.722218, -0.670478, 0.285965, -0.070349, -0.491313, 0.349616, -0.422414, -0.063222, -0.203561, 0.051932, -0.1455, -0.095921, -0.108739, -0.098032, -0.139192, 0.1006, 0.1006, 0.1006, 0.077571, 0.077571, 0.057873, 0.319096, 0.373993, 0.373993, 0.146436, 0.146436, 0.146436, 0.12089, 0.12089, 0.12089, 0.112477, 0.106621, 0.106053, 0.106621, 0.112477]"
O=C(c1ccco1)c1ccc(CNC(=O)C2CC=CCC2)s1,"[-0.585839, 0.400108, 0.068001, -0.149187, -0.200268, 0.083633, -0.154588, -0.113898, -0.102739, -0.162239, 0.037098, -0.01063, -0.403962, 0.573825, -0.712587, -0.100698, -0.126069, -0.130747, -0.135814, -0.111167, -0.13493, 0.077327, 0.167051, 0.162312, 0.146786, 0.147077, 0.147858, 0.099307, 0.099307, 0.338413, 0.095202, 0.085535, 0.085535, 0.095376, 0.092392, 0.084329, 0.084329, 0.082281, 0.082281]"
COCCC1(CNC(=O)Nc2ccc(S(C)=O)c(F)c2)CCC1,"[-0.130503, -0.327813, 0.075631, -0.230404, 0.134885, -0.020956, -0.447858, 0.697445, -0.69634, -0.460364, 0.305291, -0.225193, -0.051549, -0.220349, 0.649635, -0.472242, -0.732479, 0.299477, -0.154549, -0.338255, -0.202179, -0.136101, -0.195123, 0.093377, 0.093377, 0.093377, 0.059778, 0.059778, 0.087638, 0.087638, 0.072339, 0.072339, 0.337897, 0.365167, 0.133264, 0.123421, 0.174965, 0.174965, 0.174965, 0.181101, 0.084909, 0.084909, 0.077436, 0.077436, 0.084909, 0.084909]"
CC1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21,"[-0.349962, -0.018283, -0.155399, -0.127405, -0.150066, -0.040203, 0.164447, 0.039602, -0.133469, -0.085928, -0.096272, -0.085928, -0.133469, -0.243224, 0.306062, -0.019749, -0.102969, -0.093214, -0.06118, -0.093214, -0.102969, -0.11856, 0.28069, 0.1189, 0.1189, 0.1189, 0.105131, 0.088489, 0.088489, 0.086016, 0.086016, 0.102021, 0.102021, 0.1242, 0.113576, 0.115747, 0.113576, 0.1242, 0.19367, 0.130845, 0.121687, 0.115747, 0.121687, 0.130845]"
O=C1OC([NH2+]Cc2ccccc2F)c2ccccc21,"[-0.552648, 0.606253, -0.330234, 0.261985, -0.23979, -0.040237, -0.054174, -0.11901, -0.11735, -0.058366, -0.231136, 0.246287, -0.152729, -0.002714, -0.117896, -0.047441, -0.088044, -0.054561, -0.11142, 0.145673, 0.360531, 0.360531, 0.13689, 0.13689, 0.132752, 0.115457, 0.119801, 0.153332, 0.149245, 0.128912, 0.127618, 0.13559]"
CSc1nc2c(c(C(F)(F)F)c1C(=O)[O-])CCCC2,"[-0.330162, -0.138066, 0.202741, -0.436009, 0.238419, 0.057372, -0.149428, 0.767213, -0.24164, -0.24164, -0.24164, -0.101495, 0.686877, -0.814477, -0.780002, -0.174346, -0.120816, -0.120557, -0.196081, 0.142294, 0.142294, 0.142294, 0.097783, 0.097783, 0.078411, 0.078411, 0.078282, 0.078282, 0.098952, 0.098952]"
COC1CC[NH+](C2CCC2)C2C[NH+](Cc3ccncc3)CC12,"[-0.133358, -0.306818, 0.164151, -0.218139, -0.044575, -0.023587, 0.108807, -0.204057, -0.12175, -0.198939, 0.056499, -0.106957, 0.021313, -0.114465, 0.11856, -0.194454, 0.115524, -0.428181, 0.117537, -0.192397, -0.061219, -0.110045, 0.094653, 0.094653, 0.094653, 0.068039, 0.109395, 0.109395, 0.125746, 0.125746, 0.333794, 0.093378, 0.10378, 0.10378, 0.081097, 0.081097, 0.10378, 0.10378, 0.126155, 0.151606, 0.151606, 0.325232, 0.152946, 0.152946, 0.153817, 0.094148, 0.094148, 0.153817, 0.125983, 0.125983, 0.1214]"
C#CCN1C(=O)C2(C(C(=O)OC)=C1C)c1ccccc1-c1oc(N)nc12,"[-0.369619, -0.012127, 0.009844, -0.16608, 0.516555, -0.563096, -0.026658, -0.284133, 0.613214, -0.613764, -0.24685, -0.130606, 0.294371, -0.41244, 0.011195, -0.126892, -0.113026, -0.085993, -0.145901, 0.003938, 0.074166, -0.228508, 0.622848, -0.705995, -0.618784, 0.091627, 0.280739, 0.137541, 0.137541, 0.1101, 0.1101, 0.1101, 0.152027, 0.152027, 0.152027, 0.119251, 0.106633, 0.106832, 0.123129, 0.407332, 0.407332]"
OC1c2ccc3ccc4cccc5cc(c2c3c45)C1O,"[-0.646944, 0.177641, -0.007056, -0.127826, -0.144302, 0.06158, -0.143119, -0.138767, 0.063936, -0.149042, -0.094239, -0.148719, 0.066314, -0.176973, -0.007321, -0.021653, 0.001604, -0.012984, 0.166966, -0.641558, 0.439738, 0.053233, 0.11396, 0.115392, 0.115327, 0.115327, 0.115189, 0.107937, 0.115878, 0.120372, 0.070371, 0.439738]"
CC(C)N1c2ccccc2C2CN(S(C)(=O)=O)CCC12,"[-0.390969, 0.223872, -0.395681, -0.257538, 0.142486, -0.204168, -0.095532, -0.1495, -0.131762, -0.019715, -0.058597, -0.043483, -0.328775, 1.251657, -0.562933, -0.671465, -0.671123, -0.007088, -0.198384, 0.084114, 0.113965, 0.113965, 0.113965, 0.048832, 0.113965, 0.113965, 0.113965, 0.114753, 0.103774, 0.100867, 0.114167, 0.084816, 0.086431, 0.086431, 0.216108, 0.216108, 0.216108, 0.081236, 0.081236, 0.101466, 0.101466, 0.046992]"
P1(N(C)C)(N(C)C)=NC(N(C)C)=C(C#N)C(c2ccccc2)=N1,"[1.080585, -0.294718, -0.187601, -0.189225, -0.271683, -0.196655, -0.19135, -0.65013, 0.422195, -0.163496, -0.210727, -0.214898, -0.290596, 0.273915, -0.4338, 0.315574, 0.043036, -0.116215, -0.082723, -0.092015, -0.080595, -0.112991, -0.622697, 0.099399, 0.095475, 0.117907, 0.098144, 0.098521, 0.101057, 0.124161, 0.101352, 0.080531, 0.12194, 0.089247, 0.09963, 0.098706, 0.096919, 0.085318, 0.085303, 0.097569, 0.096696, 0.097397, 0.092281, 0.091537, 0.093227, 0.10449]"
CC(C)(C)OC(=O)C1CCN(n2cc(Br)cn2)CC1,"[-0.432713, 0.449322, -0.432713, -0.432713, -0.339328, 0.636952, -0.595305, -0.126333, -0.158054, -0.050335, -0.166069, 0.233541, -0.138501, -0.002684, -0.090298, -0.033057, -0.420586, -0.050335, -0.158054, 0.126207, 0.126207, 0.126207, 0.126207, 0.126207, 0.126207, 0.126207, 0.126207, 0.126207, 0.109269, 0.093399, 0.093399, 0.088126, 0.088126, 0.183073, 0.152962, 0.088126, 0.088126, 0.093399, 0.093399]"
COc1ccccc1C1[NH2+]C(c2nccs2)Cc2ccsc21,"[-0.132556, -0.192373, 0.222845, -0.235509, -0.055124, -0.13883, -0.10416, -0.102818, 0.117157, -0.252255, 0.104511, 0.11485, -0.394988, 0.043177, -0.209972, 0.106692, -0.213628, 0.058236, -0.161626, -0.19304, 0.064518, -0.088128, 0.108939, 0.108939, 0.108939, 0.133077, 0.114215, 0.110575, 0.121977, 0.141421, 0.365977, 0.365977, 0.094236, 0.129131, 0.187155, 0.126535, 0.126535, 0.135713, 0.16368]"
COC(=O)C1CC23C=C[NH2+]C4CCC5(c6ccccc6NC15C2C)C34,"[-0.129846, -0.258504, 0.63103, -0.580967, -0.19922, -0.188794, 0.09866, -0.140195, -0.007332, -0.203527, 0.130264, -0.18774, -0.161648, 0.013695, -0.02394, -0.135876, -0.141702, -0.100234, -0.207185, 0.199015, -0.494215, 0.180447, -0.038931, -0.344214, -0.12214, 0.113682, 0.113682, 0.113682, 0.116609, 0.104666, 0.104666, 0.139272, 0.132246, 0.375119, 0.375119, 0.087961, 0.103643, 0.103643, 0.08956, 0.08956, 0.114142, 0.103414, 0.105564, 0.12884, 0.309048, 0.073765, 0.106574, 0.106574, 0.106574, 0.095499]"
C#CC(CC[NH+]1CCCCC1)(OC)c1ccccc1,"[-0.31917, -0.058558, 0.283393, -0.244847, -0.031228, -0.020387, -0.034091, -0.153395, -0.123382, -0.153395, -0.034091, -0.286602, -0.124697, 0.009745, -0.132404, -0.093855, -0.104411, -0.093855, -0.132404, 0.273936, 0.121118, 0.121118, 0.099745, 0.099745, 0.338156, 0.113511, 0.113511, 0.092878, 0.092878, 0.074954, 0.074954, 0.092878, 0.092878, 0.113511, 0.113511, 0.091835, 0.091835, 0.091835, 0.108443, 0.109379, 0.107202, 0.109379, 0.108443]"
COc1ccc(-c2cc(CO)c(C3CC3)o2)c(OC)c1,"[-0.127715, -0.243098, 0.290629, -0.279433, -0.080365, -0.126367, 0.184045, -0.314348, -0.071171, 0.132876, -0.611617, 0.148079, -0.068951, -0.222427, -0.222427, -0.207463, 0.254475, -0.194776, -0.134687, -0.376235, 0.105976, 0.105976, 0.105976, 0.12899, 0.115976, 0.134997, 0.05313, 0.05313, 0.435273, 0.094593, 0.115473, 0.115473, 0.115473, 0.115473, 0.108641, 0.108641, 0.108641, 0.149146]"
CCCCC(CC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,"[-0.328154, -0.071694, -0.127561, -0.145478, -0.114959, -0.089663, -0.323414, 0.580401, -0.52896, -0.418876, 0.330729, -0.177033, 0.391372, -0.609225, 0.047038, -0.346368, 0.003657, 0.492845, -0.495253, 0.403837, -0.415642, -0.319663, 0.403837, -0.415642, -0.495253, 0.096371, 0.096371, 0.096371, 0.06372, 0.06372, 0.069368, 0.069368, 0.07501, 0.07501, 0.102175, 0.07705, 0.07705, 0.106187, 0.106187, 0.106187, 0.2894, 0.175174, 0.143535, 0.143535, 0.143535, 0.163196, 0.143535, 0.143535, 0.143535]"
Fc1ccc(OCc2nnc3n2N=C(C2=NC=CC2)CS3)cc1,"[-0.17724, 0.268435, -0.210277, -0.195861, 0.242075, -0.266143, -0.01635, 0.260065, -0.368447, -0.358282, 0.186991, 0.067836, -0.25174, 0.220112, 0.217346, -0.404228, 0.00936, -0.108157, -0.23198, -0.235084, 0.027368, -0.195861, -0.210277, 0.149281, 0.141202, 0.11706, 0.11706, 0.120116, 0.13458, 0.159767, 0.159767, 0.17051, 0.17051, 0.141202, 0.149281]"
Cc1nnc(-c2cn3ncnc(O)c3c2C(C)C)o1,"[-0.451945, 0.471881, -0.396945, -0.369856, 0.380424, -0.128884, -0.08834, 0.230274, -0.395058, 0.251102, -0.564067, 0.506055, -0.471948, -0.115796, 0.015143, 0.101797, -0.360479, -0.361437, -0.211922, 0.168012, 0.167809, 0.169204, 0.157029, 0.121618, 0.483318, 0.060156, 0.104093, 0.103338, 0.108233, 0.103621, 0.103889, 0.109679]"
Brc1c(OC)cc2c(c1)[C@H](C)[C@H]1[C@@H]2C[NH2+]C1,"[-0.115465, 0.006552, 0.204976, -0.288029, -0.123208, -0.233936, 0.043421, 0.02816, -0.172471, 0.022381, -0.364044, -0.06006, -0.053041, -0.034354, -0.179633, -0.022976, 0.113897, 0.098848, 0.092693, 0.150384, 0.132432, 0.072287, 0.11694, 0.110584, 0.116041, 0.076672, 0.097055, 0.113881, 0.114277, 0.354982, 0.369071, 0.109206, 0.102478]"
CC(=O)Nc1c(OCC[NH+](C)C)ccc2nc(C)sc12,"[-0.491007, 0.676677, -0.714271, -0.432489, 0.083546, 0.191134, -0.24061, 0.022992, -0.086536, 0.081684, -0.249692, -0.249692, -0.223708, -0.128069, 0.1713, -0.478727, 0.301442, -0.405059, -0.009525, -0.081697, 0.157793, 0.157793, 0.157793, 0.367773, 0.106561, 0.106561, 0.137352, 0.137352, 0.305671, 0.147752, 0.147752, 0.147752, 0.147752, 0.147752, 0.147752, 0.146093, 0.139733, 0.151775, 0.151775, 0.151775]"
NC(=Nc1nc2cc(Cl)ccc2o1)NC(=O)C1CC1,"[-0.656188, 0.684929, -0.67218, 0.583433, -0.625369, 0.177775, -0.233888, 0.145143, -0.152136, -0.169614, -0.168744, 0.167435, -0.245011, -0.484088, 0.636719, -0.623802, -0.169049, -0.20949, -0.209802, 0.378627, 0.407588, 0.156648, 0.135354, 0.152452, 0.370858, 0.138808, 0.12015, 0.120071, 0.120144, 0.123225]"
Nc1cc(F)c(-c2c(F)cc(N)cc2F)c(F)c1,"[-0.679598, 0.374551, -0.407972, 0.294513, -0.152034, -0.211482, -0.217003, 0.297339, -0.153249, -0.408663, 0.376343, -0.688338, -0.413767, 0.297368, -0.153174, 0.29648, -0.15311, -0.41088, 0.363815, 0.364856, 0.159532, 0.160908, 0.37484, 0.363973, 0.16245, 0.1623]"
CC(C#N)CSc1ccccc1NCc1nsc(N(C)C)n1,"[-0.354258, 0.045561, 0.359186, -0.550683, -0.170239, -0.133501, -0.051718, -0.109339, -0.14834, -0.061296, -0.221037, 0.211113, -0.369545, -0.056231, 0.416897, -0.510894, 0.088372, 0.279104, 0.004215, -0.213507, -0.232821, -0.581688, 0.123794, 0.123794, 0.123794, 0.134326, 0.114457, 0.114457, 0.109007, 0.109117, 0.107242, 0.123995, 0.233766, 0.102482, 0.102482, 0.12299, 0.12299, 0.12299, 0.12299, 0.12299, 0.12299]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H](OCCCC)[C@@]3(O)[C@@H](C)CC[C@H]2C1=C,"[-0.627184, 0.604342, -0.320279, 0.148314, -0.042529, -0.361544, 0.516785, -0.550457, -0.35505, 0.120503, -0.281491, 0.056709, -0.158266, -0.075082, -0.324936, 0.224295, -0.616437, 0.003901, -0.36634, -0.14519, -0.146176, -0.067806, -0.036903, -0.242334, 0.063235, 0.123448, 0.123448, 0.123448, 0.149652, 0.149652, 0.056764, 0.052801, 0.052801, 0.080688, 0.080688, 0.064427, 0.064427, 0.096669, 0.096669, 0.096669, 0.436005, 0.068896, 0.108358, 0.108358, 0.108358, 0.079883, 0.079883, 0.082814, 0.082814, 0.095971, 0.158165, 0.158165]"
Nc1ncncc1-c1noc(C2CCC[NH+]2Cc2cccs2)n1,"[-0.619794, 0.483107, -0.52537, 0.307294, -0.504434, 0.168267, -0.203101, 0.333113, -0.272816, -0.071028, 0.354667, 0.023222, -0.167976, -0.138918, -0.05588, 0.015052, -0.094572, -0.008942, -0.173759, -0.114732, -0.190896, 0.066263, -0.467564, 0.378283, 0.378283, 0.097481, 0.108074, 0.172759, 0.110838, 0.110838, 0.097071, 0.097071, 0.119119, 0.119119, 0.331481, 0.142231, 0.142231, 0.155467, 0.133272, 0.165182]"
CS(=O)(=O)N1CC2(CC[NH+]2Cc2ccsc2)C1,"[-0.566577, 1.28385, -0.670942, -0.670942, -0.323682, -0.097344, 0.221544, -0.230046, -0.034725, -0.028415, -0.086436, 0.062694, -0.175813, -0.196443, 0.106522, -0.242362, -0.097344, 0.219223, 0.219223, 0.219223, 0.121689, 0.121689, 0.12537, 0.12537, 0.129931, 0.129931, 0.326997, 0.136598, 0.136598, 0.140253, 0.169748, 0.181241, 0.121689, 0.121689]"
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]"
O=C1N[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)C(C#N)=C(N)O2,"[-0.69193, 0.578958, -0.44449, 0.147478, 0.045596, -0.142836, -0.094586, -0.105385, -0.094586, -0.142836, -0.270852, 0.2832, -0.237134, 0.020774, 0.06384, -0.147503, -0.095032, -0.109171, -0.095032, -0.147503, -0.299979, 0.37945, -0.638113, 0.47051, -0.649576, -0.216869, 0.349213, 0.056284, 0.111742, 0.108478, 0.106834, 0.108478, 0.111742, 0.133397, 0.133397, 0.081682, 0.10619, 0.107379, 0.106834, 0.107379, 0.10619, 0.399193, 0.399193]"
O=C(ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1)C,"[-0.624961, 0.716976, -0.245662, 0.037594, 0.016139, -0.318792, 0.477304, -0.548445, 0.154824, -0.37359, -0.37359, -0.37359, -0.115139, 0.081034, -0.143038, -0.085543, -0.102989, -0.085543, -0.143038, -0.512355, 0.141684, 0.149303, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.110089, 0.109337, 0.109337, 0.109276, 0.106914, 0.105813, 0.106914, 0.109276, 0.174584, 0.174584, 0.174584]"
NC(=O)c1nn(C2OC(CO)C(O)C2O)nc1Cl,"[-0.661969, 0.629275, -0.711086, -0.044704, -0.293811, 0.248725, 0.181985, -0.335723, 0.122302, 0.064232, -0.606851, 0.122302, -0.632677, 0.161972, -0.620293, -0.326083, 0.170749, -0.012727, 0.381406, 0.381406, 0.112842, 0.063139, 0.064561, 0.064561, 0.439879, 0.063139, 0.434121, 0.084465, 0.454867]"
Cc1cc(Nc2cnn(CC3CCCO3)c2)n2ncnc2n1,"[-0.411568, 0.405324, -0.394725, 0.378109, -0.338373, 0.123369, -0.088213, -0.414994, 0.210677, -0.142633, 0.195704, -0.189973, -0.15007, 0.074231, -0.377359, -0.169658, 0.017431, -0.379729, 0.215794, -0.618235, 0.463287, -0.589109, 0.141199, 0.141199, 0.141199, 0.156115, 0.362581, 0.154161, 0.114499, 0.114499, 0.051641, 0.093971, 0.093971, 0.08465, 0.08465, 0.056627, 0.056627, 0.180771, 0.152352]"
CCc1nn(C)c(OC)c1C[NH+]1CCCC2(CC=CCC2)C1,"[-0.317526, -0.128113, 0.181902, -0.480445, 0.138803, -0.242642, 0.228714, -0.236227, -0.131086, -0.232298, -0.045021, 0.002579, -0.039754, -0.140764, -0.193887, 0.133393, -0.171949, -0.123506, -0.137273, -0.107823, -0.185022, -0.120883, 0.106472, 0.106472, 0.106472, 0.098222, 0.098222, 0.13107, 0.13107, 0.13107, 0.111526, 0.111526, 0.111526, 0.133865, 0.133865, 0.291425, 0.109398, 0.109398, 0.092591, 0.092591, 0.092165, 0.092165, 0.091075, 0.091075, 0.094881, 0.094339, 0.082183, 0.082183, 0.084347, 0.084347, 0.126644, 0.126644]"
P([O-])([O-])(=O)CO[C@H]1O[C@@H](n2c3nc(N)[nH]c(=O)c3nc2)C(F)=C1,"[1.286907, -0.919449, -0.922089, -0.888128, -0.215877, -0.230226, 0.387411, -0.374323, 0.215038, -0.156815, 0.290546, -0.533603, 0.57089, -0.647996, -0.473658, 0.525038, -0.572451, -0.10701, -0.361997, 0.097624, 0.184598, -0.142376, -0.321015, 0.053374, 0.056829, 0.014332, 0.022749, 0.288759, 0.330586, 0.294471, 0.077282, 0.170581]"
CC(NS(=O)(=O)C(C)(C)C)c1cccc(Br)c1,"[-0.39047, 0.190432, -0.570778, 1.178709, -0.670944, -0.652385, 0.137516, -0.385323, -0.386033, -0.38635, 0.070734, -0.156041, -0.063058, -0.159378, 0.123009, -0.152584, -0.193332, 0.12154, 0.12154, 0.12154, 0.066321, 0.356359, 0.129973, 0.129973, 0.129973, 0.129973, 0.129973, 0.129973, 0.129973, 0.129973, 0.129973, 0.119533, 0.113831, 0.129953, 0.145903]"
[NH3+]CC(O)Cc1c(F)ccc(Br)c1F,"[-0.424878, -0.015806, 0.216706, -0.623801, -0.214317, -0.103632, 0.262829, -0.144422, -0.229767, -0.089513, -0.03051, -0.102024, 0.211493, -0.13021, 0.392147, 0.392147, 0.392147, 0.109285, 0.109285, 0.055511, 0.441032, 0.112354, 0.112354, 0.1576, 0.143991]"
Cn1c(=O)n(C)c2c1ccn1cc(C3C4CC5CC(C4)CC3C5)nc21,"[-0.202844, -0.102167, 0.552303, -0.690288, -0.088531, -0.197861, -0.028474, 0.090484, -0.234617, -0.018332, 0.061486, -0.218472, 0.17462, -0.079448, 0.023068, -0.190818, 0.044814, -0.192766, 0.044814, -0.190818, -0.190818, 0.023068, -0.190818, -0.563721, 0.229578, 0.124118, 0.124118, 0.124118, 0.11828, 0.11828, 0.11828, 0.153724, 0.148194, 0.155056, 0.069143, 0.046046, 0.070696, 0.070696, 0.044116, 0.068678, 0.068678, 0.044116, 0.070696, 0.070696, 0.070696, 0.070696, 0.046046, 0.070696, 0.070696]"
CCOC(=O)C(C)c1c(C#N)ncnc1C(F)(F)F,"[-0.364519, 0.122911, -0.259473, 0.605817, -0.598313, -0.120947, -0.341985, 0.014288, 0.209349, 0.273918, -0.386463, -0.359722, 0.28736, -0.334097, 0.051963, 0.733898, -0.23397, -0.23397, -0.23397, 0.119969, 0.119969, 0.119969, 0.074537, 0.074537, 0.144033, 0.127471, 0.127471, 0.127471, 0.132502]"
Cc1cn(C2OC(CO)C(O)C2(C)O)c2ncnc(N)c12,"[-0.357511, 0.082048, -0.133802, -0.092513, 0.190781, -0.351481, 0.104246, 0.071809, -0.629202, 0.129349, -0.599694, 0.275212, -0.428816, -0.642335, 0.309875, -0.559303, 0.280144, -0.613648, 0.485374, -0.64856, -0.255332, 0.122171, 0.122171, 0.122171, 0.12621, 0.077292, 0.067232, 0.068624, 0.068624, 0.434681, 0.065937, 0.434466, 0.133709, 0.133709, 0.133709, 0.443173, 0.079008, 0.375237, 0.375237]"
COC(c1ccccc1)c1nnc2n1CC[NH2+]C2C,"[-0.134157, -0.289821, 0.088654, 0.030242, -0.137071, -0.09514, -0.091973, -0.094317, -0.139846, 0.210434, -0.356177, -0.381463, 0.233115, -0.05179, -0.057435, -0.038706, -0.219817, 0.121262, -0.38934, 0.100552, 0.100552, 0.100552, 0.097418, 0.111235, 0.111992, 0.109706, 0.111992, 0.111235, 0.124504, 0.124504, 0.13573, 0.13573, 0.381068, 0.381068, 0.143851, 0.137219, 0.137219, 0.137219]"
CC(=O)Nc1cccnc1NS(=O)(=O)c1ccc(F)c(Cl)c1,"[-0.492558, 0.685655, -0.702716, -0.391768, 0.132886, -0.139838, -0.119972, 0.080189, -0.403257, 0.301513, -0.593243, 1.21225, -0.624412, -0.624412, -0.125928, -0.038409, -0.192827, 0.26725, -0.136767, 0.038482, -0.080082, -0.119659, 0.167503, 0.167503, 0.167503, 0.316652, 0.143824, 0.133516, 0.094392, 0.402872, 0.135344, 0.173965, 0.164547]"
Cc1ccc2nc(CNc3cccc(-n4cnnn4)c3C)cc(=O)n2c1,"[-0.375758, 0.124634, -0.064277, -0.191024, 0.376809, -0.561906, 0.326693, -0.046056, -0.385783, 0.18681, -0.206545, -0.066082, -0.210117, 0.070533, 0.118818, 0.105457, -0.339259, -0.123815, -0.1645, 0.006467, -0.365275, -0.398932, 0.548056, -0.664034, -0.099062, -0.030485, 0.132933, 0.132299, 0.131045, 0.1415, 0.151368, 0.07878, 0.10707, 0.287474, 0.120018, 0.119182, 0.133178, 0.204331, 0.127252, 0.135421, 0.126116, 0.165905, 0.13476]"
O=c1ocnc2ccc(I)cc12,"[-0.580959, 0.613799, -0.245295, 0.330239, -0.479251, 0.250848, -0.137277, -0.068801, 0.057491, -0.079358, -0.094084, -0.140489, 0.141017, 0.145622, 0.144151, 0.142348]"
C=CCN1C(=[NH2+])[C@@H](c2cccc(Br)c2)N=C1C,"[-0.315956, -0.065022, -0.037326, -0.148511, 0.427663, -0.543697, 0.023518, 0.081473, -0.1436, -0.064249, -0.143545, 0.122468, -0.136666, -0.193355, -0.534183, 0.442665, -0.438462, 0.144204, 0.144204, 0.109891, 0.126961, 0.126961, 0.41066, 0.41066, 0.169184, 0.131232, 0.121973, 0.134371, 0.140515, 0.165323, 0.165323, 0.165323]"
Cc1sc(Br)c(N)c1C(=O)c1ncco1,"[-0.375312, 0.115482, 0.05214, -0.177991, -0.050891, 0.243695, -0.657888, -0.213077, 0.406515, -0.497795, 0.243737, -0.425372, -0.025553, 0.040435, -0.139583, 0.140348, 0.140348, 0.140348, 0.351809, 0.351809, 0.162409, 0.174389]"
COc1cc(C2[NH2+]CCc3c2ccc(C)c3C)ccn1,"[-0.129507, -0.244461, 0.435728, -0.294315, 0.113506, 0.067318, -0.203515, 0.006418, -0.189402, 0.004219, -0.023723, -0.140891, -0.168336, 0.100316, -0.36969, 0.04971, -0.366699, -0.233255, 0.127461, -0.484181, 0.106323, 0.106323, 0.106323, 0.163287, 0.127686, 0.360125, 0.360125, 0.111901, 0.111901, 0.108327, 0.108327, 0.108251, 0.112464, 0.118508, 0.118508, 0.118508, 0.12041, 0.12041, 0.12041, 0.138683, 0.096503]"
CCOC(=O)c1cnn(C(C)C2CC2)c1C(C)C,"[-0.360649, 0.122595, -0.288679, 0.621752, -0.62667, -0.26294, 0.020081, -0.407191, 0.107729, 0.146899, -0.396655, -0.061406, -0.234495, -0.234495, 0.139397, 0.076731, -0.362104, -0.362104, 0.116775, 0.116775, 0.116775, 0.067665, 0.067665, 0.138887, 0.06823, 0.127076, 0.127076, 0.127076, 0.087721, 0.115214, 0.115214, 0.115214, 0.115214, 0.072514, 0.111186, 0.111186, 0.111186, 0.111186, 0.111186, 0.111186]"
[O-][n+]1onc(-c2nonc2N)c1-c1nonc1N,"[-0.365261, 0.398085, -0.008509, -0.181226, 0.133347, 0.033195, -0.195229, 0.085377, -0.396637, 0.366438, -0.635556, -0.009624, 0.049514, -0.207347, 0.08737, -0.383, 0.354578, -0.644502, 0.384125, 0.384125, 0.375368, 0.375368]"
CC1CC(C)(C)OC(c2coc3ccccc3c2=O)O1,"[-0.407001, 0.278216, -0.309918, 0.400792, -0.431849, -0.431849, -0.405374, 0.374547, -0.230022, 0.147625, -0.137694, 0.247611, -0.204746, -0.046698, -0.105405, -0.075783, -0.135976, 0.436751, -0.609234, -0.41271, 0.120203, 0.120203, 0.120203, 0.033979, 0.11797, 0.11797, 0.123959, 0.123959, 0.123959, 0.123959, 0.123959, 0.123959, 0.027753, 0.140587, 0.154562, 0.122848, 0.12119, 0.117496]"
Nc1cc(Br)cc(Br)c1N,"[-0.705719, 0.21924, -0.274197, 0.115846, -0.154571, -0.238513, 0.017017, -0.113314, 0.136117, -0.691894, 0.356942, 0.356942, 0.145342, 0.138186, 0.346288, 0.346288]"
Cc1ccn2c(NC(=O)C(C)n3nnc(-c4ccccc4)n3)nnc2c1,"[-0.380276, 0.210046, -0.20093, 0.018816, -0.067895, 0.41498, -0.427371, 0.578836, -0.584175, -0.010668, -0.378971, 0.257846, -0.136788, -0.32319, 0.276392, 0.012895, -0.110723, -0.094026, -0.086592, -0.094026, -0.110723, -0.358, -0.397267, -0.435838, 0.30829, -0.262012, 0.131079, 0.131079, 0.131079, 0.147712, 0.157472, 0.360413, 0.170434, 0.140764, 0.140764, 0.140764, 0.110882, 0.116821, 0.112676, 0.116821, 0.110882, 0.161726]"
[NH+](C12CC3(C)CC(c4c(cccc4)C(C1)C3)C2)(CC#C)CC#C,"[-0.069863, 0.250729, -0.270493, 0.203631, -0.384576, -0.211139, 0.026697, 0.026869, 0.025326, -0.159185, -0.108825, -0.106773, -0.158861, 0.025776, -0.251614, -0.212846, -0.247323, -0.033272, -0.006412, -0.346311, -0.029787, 0.002631, -0.336625, 0.329108, 0.112024, 0.096217, 0.109432, 0.112632, 0.109017, 0.083109, 0.085894, 0.067555, 0.105725, 0.103544, 0.102384, 0.105376, 0.069088, 0.109199, 0.111034, 0.084736, 0.083991, 0.106435, 0.092317, 0.167633, 0.16037, 0.280844, 0.140083, 0.164287, 0.280215]"
CC(C)N1C(=O)c2ccccc2NC1(C)c1cccs1,"[-0.389937, 0.228861, -0.389937, -0.266634, 0.517971, -0.680094, -0.179254, -0.071505, -0.159901, -0.055095, -0.220687, 0.258643, -0.455498, 0.392294, -0.441884, -0.071318, -0.138689, -0.124071, -0.191032, 0.070638, 0.113507, 0.113507, 0.113507, 0.060629, 0.113507, 0.113507, 0.113507, 0.103983, 0.1084, 0.109948, 0.131822, 0.342445, 0.134577, 0.134577, 0.134577, 0.132943, 0.129312, 0.162871]"
CCC(NC(=O)NCC(C)(O)c1ccco1)c1c(C)nn(C)c1C,"[-0.320311, -0.13761, 0.180945, -0.505945, 0.701662, -0.730283, -0.487412, -0.066119, 0.316363, -0.411081, -0.622817, 0.102737, -0.235419, -0.206736, 0.014462, -0.159409, -0.201691, 0.219172, -0.386169, -0.530272, 0.180437, -0.249359, 0.140334, -0.383509, 0.102088, 0.101847, 0.097223, 0.076571, 0.075751, 0.049749, 0.346314, 0.332977, 0.083536, 0.076106, 0.125402, 0.126693, 0.13386, 0.433114, 0.159789, 0.146983, 0.128588, 0.137822, 0.127036, 0.130702, 0.121649, 0.123258, 0.133857, 0.139498, 0.133974, 0.133643]"
S(=O)(=O)(CCC(CNC(=O)N(Cc1sc(C)cc1)C)(C)C)C,"[1.265535, -0.726972, -0.713525, -0.330168, -0.165508, 0.200592, -0.021587, -0.443497, 0.622778, -0.709818, -0.220263, -0.043174, 0.000201, -0.018767, 0.096904, -0.359305, -0.207997, -0.173625, -0.216946, -0.383989, -0.389196, -0.560922, 0.16926, 0.169789, 0.08816, 0.085228, 0.083517, 0.07407, 0.320942, 0.102087, 0.090685, 0.133245, 0.124633, 0.123139, 0.129745, 0.132479, 0.123686, 0.09683, 0.116415, 0.110772, 0.117951, 0.113428, 0.114986, 0.118357, 0.119386, 0.213299, 0.220509, 0.206648]"
S(=O)(=O)(n1c2nc[nH]c(=S)c2nc1)N(C)C,"[1.172289, -0.52828, -0.53821, -0.264092, 0.311169, -0.443841, 0.280258, -0.241349, 0.297681, -0.689775, 0.024663, -0.433305, 0.205766, -0.175403, -0.229251, -0.230107, 0.151246, 0.387401, 0.150774, 0.147799, 0.12828, 0.120544, 0.123667, 0.136153, 0.135922]"
O=C(c1ccns1)N1CCC2(CC1)C(O)CC2OCCO,"[-0.677947, 0.508927, -0.089341, -0.186272, 0.122536, -0.427223, 0.212952, -0.118481, -0.019183, -0.189657, 0.022388, -0.189657, -0.019183, 0.232162, -0.638488, -0.307242, 0.158281, -0.31123, 0.023787, 0.100907, -0.657569, 0.171095, 0.143574, 0.08288, 0.08288, 0.092303, 0.092303, 0.092303, 0.092303, 0.08288, 0.08288, 0.046801, 0.432172, 0.111207, 0.111207, 0.04097, 0.062419, 0.062419, 0.056023, 0.056023, 0.454886]"
CC(C)N(CC(N)=O)c1nc2sccn2c1C[NH3+],"[-0.391314, 0.20964, -0.391314, -0.202009, -0.164516, 0.635658, -0.696966, -0.682055, 0.237124, -0.585747, 0.222753, 0.07303, -0.240833, -0.038735, -0.006383, -0.100309, 0.001339, -0.437502, 0.117663, 0.117663, 0.117663, 0.055265, 0.117663, 0.117663, 0.117663, 0.120008, 0.120008, 0.384072, 0.384072, 0.191542, 0.177375, 0.125506, 0.125506, 0.389601, 0.389601, 0.389601]"
Fc1c(N2CC(C#N)C2)c(F)cc2c1n(C1CC1)cc(C([O-])=O)c2=O,"[-0.108345, 0.122474, -0.016523, -0.131994, -0.049991, -0.054638, 0.357459, -0.541603, -0.050486, 0.220055, -0.132427, -0.235919, -0.087657, 0.054209, -0.023787, 0.072475, -0.250833, -0.243457, 0.046422, -0.268985, 0.734986, -0.822143, -0.819826, 0.410909, -0.6632, 0.09874, 0.109498, 0.162499, 0.099461, 0.109235, 0.147456, 0.092227, 0.128841, 0.131207, 0.127238, 0.128333, 0.148094]"
COc1cc(-c2c([NH3+])csc2C)cc(OC)c1OC,"[-0.127225, -0.209954, 0.185894, -0.300797, 0.114783, -0.108739, 0.194997, -0.450804, -0.296619, 0.078821, 0.059855, -0.353188, -0.300797, 0.185894, -0.209954, -0.127225, 0.012803, -0.222079, -0.142452, 0.104548, 0.104548, 0.104548, 0.138116, 0.406661, 0.406661, 0.406661, 0.200199, 0.131227, 0.131227, 0.131227, 0.138116, 0.104548, 0.104548, 0.104548, 0.099802, 0.099802, 0.099802]"
CNc1nnc(-c2cc(-c3ccncc3)oc2C(C)C)s1,"[-0.171985, -0.278915, 0.321324, -0.450591, -0.283767, 0.151617, -0.105992, -0.234259, 0.154925, 0.078097, -0.178151, 0.108773, -0.452814, 0.108773, -0.178151, -0.162658, 0.190422, 0.052573, -0.354229, -0.354229, -0.024083, 0.110591, 0.110591, 0.110591, 0.367571, 0.158703, 0.134773, 0.095504, 0.095504, 0.134773, 0.07159, 0.112188, 0.112188, 0.112188, 0.112188, 0.112188, 0.112188]"
CCOC(=O)C(C#N)C1(C)CCCc2sccc21,"[-0.362788, 0.124565, -0.277903, 0.62165, -0.583218, -0.231354, 0.368954, -0.501317, 0.178528, -0.400182, -0.192902, -0.109135, -0.152224, 0.00206, 0.02395, -0.193688, -0.161301, -0.034791, 0.120597, 0.120597, 0.120597, 0.076456, 0.076456, 0.183647, 0.123128, 0.123128, 0.123128, 0.090002, 0.090002, 0.082946, 0.082946, 0.093818, 0.093818, 0.160796, 0.119027]"
Cn1cccc1C(=O)Nc1nc(-c2ccc(Br)cc2)n[nH]1,"[-0.227146, 0.086663, -0.057567, -0.20934, -0.190152, -0.07202, 0.525252, -0.580069, -0.445539, 0.507147, -0.61021, 0.304417, 0.013554, -0.091348, -0.139785, 0.115666, -0.145113, -0.139785, -0.091348, -0.400023, -0.18935, 0.121, 0.121, 0.121, 0.143103, 0.13783, 0.157004, 0.374307, 0.113258, 0.136142, 0.136142, 0.113258, 0.362052]"
[NH3+]C(C(=O)[O-])c1c(F)cccc1I,"[-0.429969, 0.027339, 0.657364, -0.768514, -0.775198, -0.103197, 0.26828, -0.148869, -0.220529, -0.033227, -0.147405, 0.03181, -0.046163, 0.377557, 0.377557, 0.377557, 0.143557, 0.154596, 0.126737, 0.13072]"
N#Cc1cccn1-c1ccc(OC(F)(F)F)cc1,"[-0.529873, 0.296796, 0.027186, -0.173948, -0.195129, -0.035472, -0.000607, 0.138168, -0.138023, -0.187809, 0.280697, -0.396481, 0.973051, -0.259276, -0.259276, -0.259276, -0.187809, -0.138023, 0.155232, 0.148573, 0.15188, 0.142824, 0.151885, 0.151885, 0.142824]"
CCOC(=O)C([NH3+])c1nc(-c2c(F)cccc2F)cs1,"[-0.360842, 0.122104, -0.27389, 0.568818, -0.545574, 0.019135, -0.434478, 0.118569, -0.377675, 0.217438, -0.204142, 0.291442, -0.14633, -0.260829, -0.020443, -0.260829, 0.291442, -0.14633, -0.261024, 0.129668, 0.121836, 0.121836, 0.121836, 0.080229, 0.080229, 0.186153, 0.39821, 0.39821, 0.39821, 0.154123, 0.120782, 0.154123, 0.197994]"
Cc1ccc2ccc(C3=C(O)CCCC3=O)nc2c1,"[-0.376914, 0.184143, -0.156257, -0.129967, 0.016245, -0.062265, -0.200271, 0.299153, -0.331611, 0.406096, -0.485237, -0.246471, -0.094624, -0.256451, 0.499803, -0.640055, -0.50619, 0.223923, -0.250743, 0.122822, 0.122822, 0.122822, 0.11858, 0.118856, 0.12305, 0.133717, 0.470812, 0.127971, 0.127971, 0.08382, 0.08382, 0.11501, 0.11501, 0.120614]"
c1cnn(Cc2nc(C3CCOC3)nn2C2CCCCC2)n1,"[-0.025068, -0.025068, -0.33892, 0.287222, -0.164612, 0.273214, -0.600579, 0.320453, -0.060458, -0.180884, 0.077102, -0.368692, 0.056073, -0.370985, 0.079379, 0.104206, -0.176649, -0.114225, -0.127484, -0.114225, -0.176649, -0.33892, 0.156837, 0.156837, 0.163027, 0.163027, 0.098497, 0.098376, 0.098376, 0.056833, 0.056833, 0.064214, 0.064214, 0.064187, 0.081083, 0.081083, 0.070226, 0.070226, 0.069637, 0.069637, 0.070226, 0.070226, 0.081083, 0.081083]"
COc1cc(C)c(Cl)c(C)c1C1NCCN(C)C1=O,"[-0.13338, -0.211406, 0.217008, -0.301686, 0.134097, -0.366808, -0.006395, -0.124992, 0.078755, -0.369308, -0.123335, 0.029065, -0.474082, -0.020073, -0.061943, -0.113307, -0.217193, 0.478735, -0.659001, 0.10628, 0.10628, 0.10628, 0.132483, 0.121693, 0.121693, 0.121693, 0.120495, 0.120495, 0.120495, 0.093474, 0.287252, 0.080507, 0.080507, 0.092604, 0.092604, 0.113471, 0.113471, 0.113471]"
CCN1C(=O)CN2c3ccc(C)cc3C(C)(C)C12C,"[-0.353629, 0.051579, -0.219104, 0.544043, -0.670961, -0.163507, -0.269439, 0.117028, -0.181379, -0.164196, 0.137362, -0.366365, -0.187799, -0.022327, 0.117969, -0.372133, -0.378235, 0.287253, -0.43758, 0.108892, 0.12179, 0.117792, 0.078186, 0.083086, 0.121322, 0.119671, 0.123632, 0.108513, 0.114259, 0.114854, 0.113111, 0.113537, 0.113369, 0.119855, 0.109549, 0.112004, 0.121062, 0.110453, 0.132882, 0.131301, 0.142299]"
CC1Cc2ccccc2N(C(=O)C(O)c2ccccc2)C1,"[-0.36041, 0.072276, -0.200993, 0.03576, -0.154686, -0.109967, -0.10443, -0.176705, 0.126936, -0.143658, 0.456118, -0.61437, 0.092102, -0.608116, 0.025851, -0.137016, -0.093294, -0.097416, -0.093294, -0.137016, -0.065804, 0.110734, 0.110734, 0.110734, 0.059248, 0.098392, 0.098392, 0.114463, 0.106368, 0.109479, 0.122769, 0.101795, 0.420662, 0.117349, 0.110936, 0.10804, 0.110936, 0.117349, 0.079874, 0.079874]"
NC1=NC(Nc2ccc(F)cc2)=NC2(N1)C(=O)Nc1ccccc12,"[-0.690649, 0.664655, -0.797203, 0.582098, -0.414723, 0.224732, -0.173075, -0.222616, 0.268975, -0.178848, -0.222616, -0.173075, -0.640138, 0.298732, -0.488882, 0.505828, -0.634136, -0.408633, 0.201681, -0.20497, -0.081535, -0.136086, -0.085957, -0.099918, 0.39175, 0.39175, 0.343494, 0.124837, 0.145022, 0.145022, 0.124837, 0.371509, 0.399717, 0.133962, 0.109886, 0.105145, 0.119434]"
Cc1cc(C)c(C)c(-c2cnc(CC[NH3+])s2)c1C,"[-0.36493, 0.093824, -0.233734, 0.093824, -0.36493, 0.052781, -0.363499, -0.058904, 0.010016, -0.022716, -0.429112, 0.221341, -0.229078, 0.078193, -0.439523, 0.003516, 0.052781, -0.363499, 0.116982, 0.116982, 0.116982, 0.110342, 0.116982, 0.116982, 0.116982, 0.114433, 0.114433, 0.114433, 0.131359, 0.131835, 0.131835, 0.087491, 0.087491, 0.398269, 0.398269, 0.398269, 0.114433, 0.114433, 0.114433]"
Cn1ccc(C2[NH2+]CCCC2CNC(=O)OC(C)(C)C)c1,"[-0.234869, 0.11549, -0.116941, -0.264225, -0.061501, 0.098761, -0.221538, 0.000288, -0.154848, -0.15826, -0.051326, 0.014944, -0.4686, 0.751034, -0.678396, -0.397834, 0.455792, -0.43271, -0.43271, -0.43271, -0.158221, 0.119216, 0.119216, 0.119216, 0.128105, 0.141746, 0.103423, 0.361466, 0.361466, 0.101459, 0.101459, 0.093534, 0.093534, 0.084668, 0.084668, 0.082823, 0.064045, 0.064045, 0.340971, 0.124959, 0.124959, 0.124959, 0.124959, 0.124959, 0.124959, 0.124959, 0.124959, 0.124959, 0.138693]"
CCCC(c1cccs1)n1cc(-c2cncnc2)nn1,"[-0.319338, -0.067791, -0.184895, 0.065311, -0.033062, -0.164654, -0.11801, -0.190353, 0.052814, 0.145693, -0.131972, 0.106368, -0.021461, 0.124544, -0.424372, 0.265891, -0.424372, 0.124544, -0.326094, -0.178182, 0.100134, 0.100134, 0.100134, 0.068465, 0.068465, 0.087121, 0.087121, 0.126876, 0.139812, 0.127884, 0.163181, 0.19811, 0.116385, 0.099185, 0.116385]"
CC1CCCC(C)[NH+]1Cc1c(C(=O)[O-])oc2ccc(F)cc12,"[-0.401297, 0.168901, -0.183149, -0.129915, -0.188081, 0.164149, -0.392431, -0.070416, -0.064222, -0.059178, 0.047733, 0.656641, -0.749167, -0.797851, -0.193775, 0.197082, -0.15576, -0.216978, 0.290652, -0.166075, -0.269055, -0.021848, 0.129758, 0.129758, 0.129758, 0.088457, 0.095975, 0.095975, 0.088022, 0.088022, 0.095975, 0.095975, 0.088457, 0.129758, 0.129758, 0.129758, 0.268523, 0.135188, 0.135188, 0.157743, 0.15533, 0.166665]"
Cc1cccc(CSc2nnc(C)c(C)c2C[NH3+])c1,"[-0.374592, 0.166789, -0.170243, -0.086513, -0.167063, 0.112833, -0.17899, -0.080406, 0.129174, -0.25036, -0.300714, 0.236423, -0.400433, 0.095995, -0.390563, -0.029255, 0.007571, -0.433533, -0.216827, 0.119198, 0.119198, 0.119198, 0.112048, 0.108208, 0.112685, 0.116396, 0.116396, 0.136306, 0.136306, 0.136306, 0.144923, 0.144923, 0.144923, 0.127663, 0.127663, 0.39561, 0.39561, 0.39561, 0.121543]"
O=c1c(Cl)c(NC2CC2)c(=O)n2n1CC=CC2,"[-0.654158, 0.439276, -0.13504, -0.05913, 0.11158, -0.281538, 0.126419, -0.250273, -0.260223, 0.420837, -0.606754, -0.03994, -0.091994, -0.02476, -0.137936, -0.136374, -0.027635, 0.34308, 0.081091, 0.125906, 0.125906, 0.125906, 0.125906, 0.102354, 0.102354, 0.130485, 0.130485, 0.107087, 0.107087]"
O=C1CC23c4c(ccc(O)c4)CC2(C[NH+](CC2(O)CC2)CC3)CC1,"[-0.601448, 0.567561, -0.335661, 0.081879, 0.019558, 0.027826, -0.12213, -0.247701, 0.336196, -0.57545, -0.290498, -0.226482, 0.080554, -0.108662, 0.012374, -0.134999, 0.34914, -0.634147, -0.303971, -0.315721, -0.044532, -0.202681, -0.156349, -0.265685, 0.131638, 0.156934, 0.117739, 0.128759, 0.4635, 0.14733, 0.105708, 0.101424, 0.130096, 0.123577, 0.289599, 0.14092, 0.1416, 0.458366, 0.129638, 0.137064, 0.140267, 0.138966, 0.129332, 0.111018, 0.120833, 0.103243, 0.095857, 0.096966, 0.122842, 0.127812]"
CC(=O)c1ccn(S(=O)(=O)C2CCCCC2)c1,"[-0.466301, 0.554749, -0.624956, -0.123389, -0.196576, -0.04702, -0.156821, 1.148686, -0.57413, -0.57413, -0.148861, -0.142314, -0.117685, -0.130031, -0.117685, -0.142314, -0.014608, 0.154049, 0.154049, 0.154049, 0.149753, 0.141533, 0.15179, 0.088576, 0.088576, 0.080856, 0.080856, 0.073166, 0.073166, 0.080856, 0.080856, 0.088576, 0.088576, 0.144103]"
CCc1noc(Cn2c(-c3ccccc3)c(C)sc2=O)n1,"[-0.31029, -0.155904, 0.384552, -0.338269, -0.065213, 0.416677, -0.122328, -0.124741, 0.042499, 0.037651, -0.121283, -0.09751, -0.092937, -0.09751, -0.121283, 0.013383, -0.34307, -0.052868, 0.452548, -0.596939, -0.54004, 0.110435, 0.110435, 0.110435, 0.114585, 0.114585, 0.157511, 0.157511, 0.116678, 0.111188, 0.109833, 0.111188, 0.116678, 0.130604, 0.130604, 0.130604]"
IC[N+](CC(OC(=O)C)C)(C)C,"[-0.076053, -0.130054, 0.262256, -0.156495, 0.256155, -0.323824, 0.727386, -0.63418, -0.510423, -0.42916, -0.276648, -0.285108, 0.18275, 0.182468, 0.151701, 0.160836, 0.079865, 0.178229, 0.174735, 0.156876, 0.128702, 0.140071, 0.143371, 0.147432, 0.136364, 0.155815, 0.154176, 0.140786, 0.161972]"
CC1(O)C=COC2COC(c3ccc(CO)cc3)OC12C,"[-0.423137, 0.352424, -0.637223, -0.348829, 0.093753, -0.247668, 0.096383, 0.008066, -0.357769, 0.316833, -0.010665, -0.122335, -0.148009, 0.068576, 0.09138, -0.613327, -0.148009, -0.122335, -0.362209, 0.206214, -0.430316, 0.127156, 0.127156, 0.127156, 0.42822, 0.140663, 0.104413, 0.066544, 0.087592, 0.087592, 0.03924, 0.113624, 0.110934, 0.062383, 0.062383, 0.435346, 0.110934, 0.113624, 0.131081, 0.131081, 0.131081]"
OC(n1cnc2ccccc12)C(Cl)(Cl)Cl,"[-0.574905, 0.249892, -0.126636, 0.172766, -0.547809, 0.156496, -0.163917, -0.116236, -0.098402, -0.177866, 0.091826, 0.234718, -0.112532, -0.096363, -0.103774, 0.471452, 0.129523, 0.137749, 0.124904, 0.10921, 0.11151, 0.128392]"
COC1=C(C)C2CC(O)(C3=CCCCO3)C1CC2(C)C,"[-0.120765, -0.254117, 0.138494, -0.040182, -0.345638, -0.042214, -0.233682, 0.281025, -0.654397, 0.127106, -0.27509, -0.092769, -0.171359, 0.075553, -0.26265, -0.134073, -0.197908, 0.205315, -0.384062, -0.384062, 0.101737, 0.101737, 0.101737, 0.107655, 0.107655, 0.107655, 0.07303, 0.093278, 0.093278, 0.418974, 0.123081, 0.079399, 0.079399, 0.087829, 0.087829, 0.068067, 0.068067, 0.083465, 0.083907, 0.083907, 0.102299, 0.102299, 0.102299, 0.102299, 0.102299, 0.102299]"
CCC1C[NH2+]C(C(C)C)CN1c1c(C)cccc1N,"[-0.325812, -0.122099, 0.0864, -0.047176, -0.199891, 0.083699, 0.071434, -0.368461, -0.368461, -0.106163, -0.222534, -0.010647, 0.104825, -0.36383, -0.217632, -0.088193, -0.239646, 0.232046, -0.703624, 0.104654, 0.104654, 0.104654, 0.078447, 0.078447, 0.046994, 0.109541, 0.109541, 0.353561, 0.353561, 0.094974, 0.063161, 0.112822, 0.112822, 0.112822, 0.112822, 0.112822, 0.112822, 0.092428, 0.092428, 0.119584, 0.119584, 0.119584, 0.105295, 0.10283, 0.119481, 0.327714, 0.327714]"
CC(C)NC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,"[-0.397417, 0.2771, -0.397417, -0.493678, 0.699426, -0.717738, -0.475706, 0.265206, -0.200109, -0.072273, -0.153863, -0.040144, 0.568125, -0.631703, -0.418096, 0.267208, -0.208771, -0.054559, -0.196132, 0.171101, -0.151724, -0.268962, -0.231532, 0.114115, 0.114115, 0.114115, 0.043951, 0.114115, 0.114115, 0.114115, 0.352481, 0.364563, 0.124702, 0.11385, 0.118861, 0.369157, 0.125801, 0.119117, 0.13595, 0.163013, 0.145519]"
CC1=N[C@H](c2cccc(C#N)c2)C(=[NH2+])N1C(C)(C)C,"[-0.442867, 0.455459, -0.52681, 0.008969, 0.068706, -0.105694, -0.074516, -0.101663, 0.040844, 0.324826, -0.513202, -0.148454, 0.442161, -0.538416, -0.240908, 0.383769, -0.427892, -0.426856, -0.434266, 0.162526, 0.170731, 0.167028, 0.174266, 0.122723, 0.1305, 0.143023, 0.16152, 0.413622, 0.382089, 0.131269, 0.139871, 0.130254, 0.138201, 0.129595, 0.13445, 0.144456, 0.134683, 0.146001]"
O=C1N(C2CCCCC2)[C@H](/C=C/c2ccccc2)[C@@H]1[NH3+],"[-0.604104, 0.471866, -0.204368, 0.136264, -0.188559, -0.118709, -0.128453, -0.119348, -0.181422, 0.06951, -0.16744, -0.119843, 0.100286, -0.146452, -0.097714, -0.104672, -0.094352, -0.154693, 0.008818, -0.434936, 0.066301, 0.08693, 0.084257, 0.071579, 0.073668, 0.071494, 0.068392, 0.071519, 0.07327, 0.081768, 0.084645, 0.096274, 0.124732, 0.1219, 0.109108, 0.108039, 0.104239, 0.107159, 0.114953, 0.153213, 0.404107, 0.388668, 0.412105]"
[O-]C(=O)CC(C#N)=C(c1ccccc1)c1ccccc1,"[-0.85364, 0.743032, -0.796375, -0.302668, 0.008239, 0.327871, -0.529709, 0.034013, 0.057633, -0.128898, -0.092836, -0.099777, -0.088509, -0.138035, 0.04969, -0.137808, -0.088648, -0.098354, -0.092059, -0.139354, 0.135639, 0.121481, 0.107853, 0.110911, 0.109979, 0.108837, 0.113641, 0.113866, 0.10784, 0.109151, 0.110622, 0.116374]"
O=C1Nc2ccccc2SC1C(C(=O)[O-])c1ccccc1,"[-0.629427, 0.571714, -0.411603, 0.190785, -0.185966, -0.090753, -0.112853, -0.123164, -0.034423, -0.099451, -0.111705, -0.157971, 0.712407, -0.838905, -0.797889, 0.081956, -0.1481, -0.092346, -0.108825, -0.092346, -0.1481, 0.375694, 0.135938, 0.109564, 0.112162, 0.12231, 0.127852, 0.102963, 0.107728, 0.108794, 0.10744, 0.108794, 0.107728]"
COCc1csc(NS(=O)(=O)c2cc(C)c(C)s2)n1,"[-0.135005, -0.279339, 0.012948, 0.205858, -0.307962, 0.038281, 0.368942, -0.548892, 1.223572, -0.612753, -0.612753, -0.245903, -0.113981, 0.086347, -0.357542, 0.079951, -0.365308, 0.103682, -0.531951, 0.094699, 0.094699, 0.094699, 0.079616, 0.079616, 0.174693, 0.395011, 0.164585, 0.127452, 0.127452, 0.127452, 0.143946, 0.143946, 0.143946]"
Cn1nc(CO)c2c1CCN(C(=O)C1CC3(CC[NH2+]CC3)C[NH+]1C)C2,"[-0.255507, 0.192357, -0.466519, 0.097418, 0.092159, -0.628387, -0.150084, 0.080839, -0.200585, -0.038599, -0.162925, 0.475724, -0.603098, 0.006484, -0.247227, 0.147322, -0.22467, 0.000779, -0.196195, 0.000779, -0.22467, -0.111004, 0.078477, -0.250396, -0.020591, 0.132157, 0.132157, 0.132157, 0.074276, 0.074276, 0.429461, 0.113558, 0.113558, 0.110922, 0.110922, 0.12306, 0.116664, 0.116664, 0.110518, 0.110518, 0.106974, 0.106974, 0.371474, 0.371474, 0.106974, 0.106974, 0.110518, 0.110518, 0.128472, 0.128472, 0.343942, 0.140578, 0.140578, 0.140578, 0.096374, 0.096374]"
Cc1onc(-c2ccccc2)c1C(=O)NCC1=CCC[NH+](C)C1,"[-0.418074, 0.31329, -0.073279, -0.339015, 0.182466, 0.035619, -0.12303, -0.090373, -0.086962, -0.090373, -0.12303, -0.285154, 0.592682, -0.662001, -0.390298, 0.001313, 0.025549, -0.16037, -0.137661, -0.036524, 0.041765, -0.246027, -0.080051, 0.157103, 0.157103, 0.157103, 0.113575, 0.11384, 0.1094, 0.11384, 0.113575, 0.353821, 0.096378, 0.096378, 0.093267, 0.105759, 0.105759, 0.113332, 0.113332, 0.342281, 0.143477, 0.143477, 0.143477, 0.131632, 0.131632]"
CN1C(C(=O)Nc2cnccn2)C(=O)c2ccsc2S1(=O)=O,"[-0.219007, -0.284941, -0.14095, 0.592635, -0.574027, -0.442766, 0.374647, -0.027924, -0.325113, 0.023421, 0.064494, -0.387176, 0.441141, -0.453905, -0.024768, -0.096793, -0.153022, 0.273661, -0.242536, 1.167909, -0.615975, -0.596786, 0.127184, 0.127184, 0.127184, 0.170582, 0.364612, 0.13896, 0.1105, 0.117179, 0.156391, 0.208004]"
CN1C=N[C@@H](c2ccc(Br)cc2)C1=[NH2+],"[-0.241666, -0.038485, 0.201978, -0.465863, 0.00233, 0.059204, -0.117257, -0.135964, 0.116018, -0.142887, -0.135964, -0.117257, 0.414361, -0.547628, 0.145013, 0.145013, 0.145013, 0.178622, 0.1775, 0.133563, 0.136095, 0.136095, 0.133563, 0.409301, 0.409301]"
[O-][N+](=O)c1cc2c(cc1)CCCCC2=C(C#N)C#N,"[-0.422694, 0.597099, -0.419847, 0.044891, -0.136183, -0.011722, 0.127431, -0.130875, -0.083812, -0.18102, -0.116062, -0.121294, -0.201388, 0.176043, -0.088935, 0.31868, -0.457124, 0.31868, -0.457124, 0.155733, 0.143194, 0.145151, 0.101659, 0.101659, 0.081013, 0.081013, 0.083738, 0.083738, 0.134179, 0.134179]"
OCC(Br)(Br)Br,"[-0.588001, 0.041601, 0.195437, -0.104738, -0.100896, -0.106497, 0.45443, 0.104332, 0.104332]"
CC(=O)OC1(c2ccccc2)CC[NH+](C)CC1(C)C,"[-0.507315, 0.714301, -0.619222, -0.322954, 0.220625, 0.019102, -0.138931, -0.091221, -0.104878, -0.091221, -0.138931, -0.256371, -0.033731, 0.043157, -0.247519, -0.096144, 0.14169, -0.39018, -0.39018, 0.168206, 0.168206, 0.168206, 0.116212, 0.108444, 0.107463, 0.108444, 0.116212, 0.125132, 0.125132, 0.119845, 0.119845, 0.344951, 0.14328, 0.14328, 0.14328, 0.121041, 0.121041, 0.120284, 0.120284, 0.120284, 0.120284, 0.120284, 0.120284]"
CCc1cc(Cl)nc(-c2c(C)nn(C)c2C)n1,"[-0.313664, -0.153646, 0.335764, -0.326553, 0.345412, -0.131678, -0.450717, 0.432936, -0.258207, 0.260103, -0.383591, -0.50852, 0.180628, -0.247852, 0.200008, -0.39467, -0.447851, 0.10727, 0.10727, 0.10727, 0.096069, 0.096069, 0.167849, 0.127907, 0.127907, 0.127907, 0.129968, 0.129968, 0.129968, 0.13556, 0.13556, 0.13556]"
O=C(N/N=C/c1nnn(-c2ccccc2)c1)c1ccncc1,"[-0.643531, 0.538046, -0.255237, -0.213081, 0.031229, 0.104527, -0.323582, -0.13817, 0.148604, 0.138237, -0.174866, -0.072301, -0.102613, -0.072301, -0.174866, -0.123409, 0.005483, -0.156162, 0.113665, -0.412747, 0.113665, -0.156162, 0.357317, 0.155581, 0.134118, 0.1164, 0.113362, 0.1164, 0.134118, 0.206352, 0.146504, 0.099458, 0.099458, 0.146504]"
Cc1ccc([NH+]=C(N)Nc2nc(C)c(C)c(=O)[nH]2)c(C)c1,"[-0.374729, 0.169918, -0.1597, -0.17197, 0.139928, -0.403773, 0.642064, -0.649282, -0.474932, 0.570712, -0.572102, 0.332671, -0.397448, -0.137959, -0.33165, 0.555378, -0.672916, -0.426335, 0.09769, -0.372859, -0.223829, 0.121139, 0.121139, 0.121139, 0.118193, 0.128152, 0.38409, 0.405417, 0.405417, 0.404699, 0.138999, 0.138999, 0.138999, 0.120476, 0.120476, 0.120476, 0.3751, 0.126723, 0.126723, 0.126723, 0.118047]"
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]"
CCS(=O)(=O)N1CCC(NS(C)(=O)=O)C1Cc1ccccc1,"[-0.300553, -0.269228, 1.203259, -0.655528, -0.655528, -0.339879, -0.00202, -0.197234, 0.15614, -0.591614, 1.339421, -0.565946, -0.683265, -0.683265, 0.074664, -0.2288, 0.109418, -0.156151, -0.09108, -0.110969, -0.09108, -0.156151, 0.120102, 0.120102, 0.120102, 0.144261, 0.144261, 0.08399, 0.08399, 0.101226, 0.101226, 0.062223, 0.357954, 0.215519, 0.215519, 0.215519, 0.064802, 0.10125, 0.10125, 0.111767, 0.106352, 0.105853, 0.106352, 0.111767]"
[O-]C(=O)CC1(CC)c2[nH]c3c(cccc3CC)c2CC1,"[-0.845624, 0.754618, -0.851141, -0.330464, 0.121886, -0.125934, -0.323573, 0.114252, -0.316507, 0.092579, -0.040966, -0.16939, -0.149949, -0.203712, 0.018722, -0.102547, -0.319859, -0.107753, -0.122041, -0.170753, 0.103604, 0.108297, 0.073239, 0.07292, 0.095055, 0.101549, 0.100573, 0.336814, 0.110037, 0.101771, 0.107993, 0.080218, 0.078524, 0.10088, 0.102044, 0.099689, 0.071591, 0.071298, 0.081703, 0.080353]"
CC12CCC3=C4CCC(O)C=C4CCC3C1CCC2=O,"[-0.362855, 0.033852, -0.161207, -0.160421, 0.018717, -0.030509, -0.142453, -0.185692, 0.280326, -0.679325, -0.282076, 0.073171, -0.164274, -0.14936, -0.034475, -0.044762, -0.153296, -0.278007, 0.506363, -0.578658, 0.121522, 0.121522, 0.121522, 0.079009, 0.079009, 0.087123, 0.087123, 0.081408, 0.081408, 0.082337, 0.082337, 0.027078, 0.439163, 0.118087, 0.08299, 0.08299, 0.07758, 0.07758, 0.067127, 0.06479, 0.084669, 0.084669, 0.131948, 0.131948]"
Cn1c(=O)c(C(=O)C[C@H]([NH3+])C=Cc2ccccc2)c(O)c2ccccc12,"[-0.212235, -0.103533, 0.507213, -0.646427, -0.359937, 0.558435, -0.544789, -0.34116, 0.226793, -0.476288, -0.172433, -0.122726, 0.099077, -0.148909, -0.096464, -0.107061, -0.096464, -0.148909, 0.353073, -0.468816, -0.125015, -0.102981, -0.113441, -0.050387, -0.191789, 0.187901, 0.122998, 0.122998, 0.122998, 0.151373, 0.151373, 0.079344, 0.398687, 0.398687, 0.398687, 0.126293, 0.115118, 0.111767, 0.108087, 0.105932, 0.108087, 0.111767, 0.452519, 0.139788, 0.119604, 0.122737, 0.128429]"
O=C1O[C@]23C(=C(CO)CC[C@H](C1=C)C2)C(=O)C=C3C,"[-0.639422, 0.609463, -0.326577, 0.250158, -0.236475, 0.138748, 0.081114, -0.623966, -0.165984, -0.146914, 0.011377, -0.049332, -0.249975, -0.256219, 0.479783, -0.58503, -0.309149, 0.171786, -0.381156, 0.079066, 0.079066, 0.448552, 0.103392, 0.103392, 0.088115, 0.088115, 0.086755, 0.157219, 0.157219, 0.118931, 0.118931, 0.168651, 0.143456, 0.143456, 0.143456]"
CCC(C)n1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc12,"[-0.320653, -0.135068, 0.192026, -0.39181, -0.209145, 0.678622, -0.61582, -0.266295, 0.187552, -0.167249, -0.126985, 1.144237, -0.643371, -0.643371, -0.245018, -0.216013, -0.216013, -0.071767, -0.147497, 0.114512, 0.104924, 0.104924, 0.104924, 0.081505, 0.081505, 0.087574, 0.123429, 0.123429, 0.123429, 0.176603, 0.115367, 0.115367, 0.115367, 0.115367, 0.115367, 0.115367, 0.134706, 0.159975]"
Cc1nc(C2CCC[NH+]2CCOc2ccc(F)cc2)ncc1C(N)=O,"[-0.418632, 0.379399, -0.469318, 0.382545, 0.010849, -0.161182, -0.135964, -0.029767, -0.020323, -0.071717, 0.025192, -0.262866, 0.241025, -0.197231, -0.210731, 0.267286, -0.178111, -0.210731, -0.197231, -0.405104, 0.148744, -0.197327, 0.639963, -0.676335, -0.703041, 0.145296, 0.145296, 0.145296, 0.139039, 0.104979, 0.104979, 0.097504, 0.097504, 0.118373, 0.118373, 0.308884, 0.123322, 0.123322, 0.097133, 0.097133, 0.137944, 0.146498, 0.146498, 0.137944, 0.129361, 0.392964, 0.392964]"
CCC1=NC(c2cccc(NC(=O)c3ccccn3)c2)=[NH+]C(=O)C1,"[-0.320686, -0.188189, 0.484499, -0.493787, 0.495445, -0.02273, -0.1078, -0.070513, -0.145246, 0.258, -0.385884, 0.52269, -0.607927, 0.103206, -0.133759, -0.03142, -0.127399, 0.102221, -0.365519, -0.202102, -0.385243, 0.67486, -0.533543, -0.441518, 0.116565, 0.116565, 0.116565, 0.138847, 0.138847, 0.124416, 0.130625, 0.133769, 0.332064, 0.129484, 0.130875, 0.134851, 0.10074, 0.182639, 0.401231, 0.247131, 0.247131]"
CC[NH+](C)CCC1Oc2ncnc(N)c2NC1=O,"[-0.362294, 0.01831, 0.021653, -0.246742, -0.034287, -0.209934, 0.090712, -0.246675, 0.370485, -0.580145, 0.299552, -0.564543, 0.433275, -0.635708, -0.085455, -0.344743, 0.545887, -0.639945, 0.124821, 0.124821, 0.124821, 0.106381, 0.106381, 0.334398, 0.146564, 0.146564, 0.146564, 0.113042, 0.113042, 0.113875, 0.113875, 0.118839, 0.092023, 0.386142, 0.386142, 0.372301]"
N#Cc1cc(NS(=O)(=O)c2cccs2)ncc1Br,"[-0.456001, 0.313196, 0.065489, -0.228813, 0.440928, -0.553165, 1.239235, -0.628935, -0.628935, -0.250626, -0.053863, -0.115345, -0.13791, 0.17846, -0.406069, 0.079514, -0.001506, -0.081469, 0.193376, 0.393242, 0.162675, 0.15342, 0.195432, 0.127673]"
Cc1cc(C)c(C(=O)[O-])c(Sc2ncccc2F)n1,"[-0.406048, 0.346095, -0.269121, 0.20819, -0.379142, -0.199089, 0.720156, -0.808147, -0.808789, 0.196942, -0.11887, 0.099642, -0.397948, 0.097056, -0.104355, -0.158396, 0.22885, -0.130483, -0.446002, 0.130221, 0.130221, 0.130221, 0.13902, 0.131637, 0.131637, 0.131637, 0.101099, 0.133034, 0.170733]"
CCN(c1nc2ccc(C(=O)[O-])cc2s1)S(C)(=O)=O,"[-0.357542, 0.053564, -0.308331, 0.322655, -0.495239, 0.203078, -0.172594, -0.095625, -0.075547, 0.690295, -0.82931, -0.827977, -0.124748, -0.026024, -0.027062, 1.270026, -0.572069, -0.582301, -0.615866, 0.11609, 0.11609, 0.11609, 0.088877, 0.088877, 0.128691, 0.108883, 0.12539, 0.22721, 0.22721, 0.22721]"
P(=O)(OC)(OC)C(NC(=O)OC(C)(C)C)C(=O)OC,"[1.171344, -0.698684, -0.373657, -0.085658, -0.38286, -0.084206, -0.228497, -0.444448, 0.722737, -0.562562, -0.364169, 0.453905, -0.431908, -0.416318, -0.432502, 0.582672, -0.488701, -0.238277, -0.121977, 0.100934, 0.08284, 0.103517, 0.100212, 0.085622, 0.103378, 0.148074, 0.308806, 0.132078, 0.119357, 0.114033, 0.111429, 0.120873, 0.120246, 0.118535, 0.132472, 0.116806, 0.099519, 0.101654, 0.103383]"
Nc1nc2oc3ccccc3c(=O)c2cc1-c1nnn[n-]1,"[-0.611855, 0.478686, -0.582014, 0.432438, -0.224274, 0.257132, -0.205447, -0.047659, -0.117508, -0.071775, -0.148755, 0.444658, -0.61348, -0.229627, -0.016653, -0.138542, 0.302736, -0.390672, -0.24234, -0.24234, -0.390672, 0.365519, 0.365519, 0.152379, 0.121317, 0.119072, 0.115691, 0.118465]"
CCc1ccsc1C(=O)Nc1nnc(-c2ccco2)s1,"[-0.322484, -0.110292, 0.139521, -0.174619, -0.136233, 0.096294, -0.23474, 0.590411, -0.583245, -0.403386, 0.343194, -0.356193, -0.284805, 0.110415, 0.135803, -0.195561, -0.191691, 0.060537, -0.152026, 0.027128, 0.106193, 0.106193, 0.106193, 0.0919, 0.0919, 0.143638, 0.180915, 0.344199, 0.170294, 0.159609, 0.140937]"
COc1ccccc1SCc1cc(C(=O)[O-])oc1C,"[-0.13003, -0.216407, 0.227191, -0.236276, -0.067481, -0.134173, -0.110296, -0.05065, -0.167392, -0.146028, -0.029704, -0.238464, 0.035099, 0.662621, -0.820512, -0.821197, -0.20706, 0.256134, -0.405469, 0.106976, 0.106976, 0.106976, 0.131151, 0.110956, 0.109258, 0.11068, 0.116791, 0.116791, 0.162619, 0.140308, 0.140308, 0.140308]"
CC(C)c1nccc(OC2CC2)c1Br,"[-0.35917, 0.07637, -0.35917, 0.216014, -0.481457, 0.135128, -0.272158, 0.277723, -0.251334, 0.164813, -0.263578, -0.263578, -0.098886, -0.066658, 0.106522, 0.106522, 0.106522, 0.056191, 0.106522, 0.106522, 0.106522, 0.097733, 0.148309, 0.085341, 0.129809, 0.129809, 0.129809, 0.129809]"
C=Cc1ccc(N2CCN(C(C)=O)C[C@H](O)C2)nc1,"[-0.345006, -0.079724, 0.009907, -0.053994, -0.243094, 0.331346, -0.168066, -0.061718, -0.063144, -0.152381, 0.593896, -0.480927, -0.69093, -0.083194, 0.210971, -0.638327, -0.111183, -0.444749, 0.064186, 0.13884, 0.13884, 0.103514, 0.119834, 0.141566, 0.09615, 0.09615, 0.092394, 0.092394, 0.150837, 0.150837, 0.150837, 0.09451, 0.09451, 0.032939, 0.446425, 0.086527, 0.086527, 0.092502]"
FCc1nc2c(cc([N+]([O-])=O)cc2)c(=O)n1-c1c(C)cccc1,"[-0.166765, 0.008563, 0.362479, -0.496372, 0.27487, -0.12339, -0.072458, 0.051152, 0.596527, -0.42033, -0.418388, -0.080618, -0.139452, 0.532218, -0.582934, -0.190514, 0.086802, 0.097164, -0.374704, -0.15022, -0.078993, -0.095206, -0.155358, 0.105741, 0.105741, 0.142678, 0.152479, 0.152629, 0.129012, 0.129012, 0.129012, 0.120732, 0.111292, 0.118177, 0.139421]"
Cc1c(C(=O)CSc2ccc(F)cc2F)sc2ncnn12,"[-0.399896, 0.248434, -0.228011, 0.538781, -0.513808, -0.303538, -0.078505, -0.090639, -0.06722, -0.248213, 0.330337, -0.158844, -0.356891, 0.287515, -0.136758, 0.109605, 0.22499, -0.508755, 0.197844, -0.362285, 0.084981, 0.155935, 0.155935, 0.155935, 0.160578, 0.160578, 0.128711, 0.158395, 0.196134, 0.158678]"
O=C(c1ccccc1S(=O)(=O)[O-])n1nnc2ccccc12,"[-0.505692, 0.546366, -0.057836, -0.103775, -0.062645, -0.068265, -0.081197, -0.126129, 1.280614, -0.739212, -0.739212, -0.766342, -0.023288, -0.092891, -0.274755, 0.115879, -0.131774, -0.095345, -0.068877, -0.157517, 0.104389, 0.140768, 0.127037, 0.12445, 0.134964, 0.139891, 0.120796, 0.123354, 0.136244]"
Cc1ccc(-c2cc(C(C)(C)[NH3+])c([O-])nn2)c(C)c1,"[-0.374299, 0.168529, -0.177415, -0.133093, -0.057783, 0.168736, -0.142577, -0.100347, 0.369169, -0.426853, -0.426853, -0.516987, 0.474656, -0.747663, -0.484805, -0.299844, 0.133802, -0.372713, -0.237151, 0.117712, 0.117712, 0.117712, 0.114685, 0.110212, 0.134949, 0.135332, 0.135332, 0.135332, 0.135332, 0.135332, 0.135332, 0.394706, 0.394706, 0.394706, 0.120298, 0.120298, 0.120298, 0.113502]"
COCCNC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1,"[-0.133353, -0.307776, 0.025531, -0.024938, -0.396382, 0.51308, -0.69392, 0.298405, -0.432899, -0.432899, -0.321462, 0.272371, -0.222556, -0.1208, 0.058595, -0.10558, -0.308105, 0.242589, -0.15583, -0.15583, -0.1208, -0.222556, 0.097161, 0.097161, 0.097161, 0.07353, 0.07353, 0.085853, 0.085853, 0.368532, 0.137615, 0.137615, 0.137615, 0.137615, 0.137615, 0.137615, 0.133991, 0.11688, 0.125436, 0.156732, 0.156732, 0.11688, 0.133991]"
CCOC(=O)C1=C(CC)C(C(=O)Nc2cccc(OC)c2)C(C)=N1,"[-0.364362, 0.120853, -0.263916, 0.601378, -0.630271, -0.025447, 0.106406, -0.126659, -0.317853, -0.27641, 0.588532, -0.601795, -0.408506, 0.27493, -0.24208, -0.045611, -0.260706, 0.282246, -0.252607, -0.126143, -0.334959, 0.375711, -0.423729, -0.490665, 0.119405, 0.119405, 0.119405, 0.074342, 0.074342, 0.091777, 0.091777, 0.109445, 0.109445, 0.109445, 0.194189, 0.35004, 0.119027, 0.110993, 0.125677, 0.105958, 0.105958, 0.105958, 0.158274, 0.148933, 0.148933, 0.148933]"
O(N=C(c1cnccc1)CC[NH+]1CCN(c2ncccc2)CC1)C,"[-0.130594, -0.25999, 0.206252, -0.019672, 0.073045, -0.415253, 0.105314, -0.134549, -0.067363, -0.232562, -0.029041, -0.007248, -0.062845, -0.054077, -0.216457, 0.340611, -0.466641, 0.106238, -0.18454, -0.018532, -0.241345, -0.050152, -0.059004, -0.160339, 0.105929, 0.095827, 0.134652, 0.135356, 0.129516, 0.134044, 0.110874, 0.108928, 0.332817, 0.128707, 0.128068, 0.118832, 0.086079, 0.08817, 0.122597, 0.116941, 0.144505, 0.077926, 0.097908, 0.129793, 0.12479, 0.102972, 0.120113, 0.1034]"
[S+](O)(C(CO)CO)Cn1c2nc(N)[nH]c(=O)c2nc1,"[0.670385, -0.504105, -0.18206, 0.093686, -0.553318, 0.097245, -0.607145, -0.171127, -0.054796, 0.296956, -0.615785, 0.63391, -0.689223, -0.459883, 0.556034, -0.690554, -0.11122, -0.459749, 0.128595, 0.506185, 0.182259, 0.078077, 0.079789, 0.453006, 0.066142, 0.084298, 0.382565, 0.198234, 0.204119, 0.401049, 0.416733, 0.39921, 0.170486]"
COC(n1nc2ccccc2n1)n1nnc2ccccc12,"[-0.124466, -0.271734, 0.289971, 0.222204, -0.33412, 0.131411, -0.151805, -0.087173, -0.082778, -0.15134, 0.139329, -0.376253, -0.021504, -0.095473, -0.302627, 0.116087, -0.131214, -0.102642, -0.070706, -0.170531, 0.091887, 0.080831, 0.122512, 0.105483, 0.142974, 0.13354, 0.119332, 0.115956, 0.132764, 0.137014, 0.120202, 0.120704, 0.152166]"
CC(NC(=O)CC(C)C1CC1)c1ccc(-n2cc(C(N)=O)nn2)cc1,"[-0.390384, 0.174235, -0.447943, 0.615962, -0.711379, -0.311904, 0.089471, -0.364914, -0.036047, -0.248404, -0.248404, 0.046248, -0.118293, -0.163779, 0.135494, 0.144775, -0.087238, -0.018819, 0.615462, -0.657717, -0.723161, -0.256355, -0.14874, -0.163779, -0.118293, 0.118943, 0.118943, 0.118943, 0.065056, 0.334679, 0.124335, 0.124335, 0.052848, 0.104624, 0.104624, 0.104624, 0.080785, 0.109547, 0.109547, 0.109547, 0.109547, 0.128867, 0.137375, 0.199279, 0.385609, 0.385609, 0.137375, 0.128867]"
O=C(c1c[nH]c(Cn2cncn2)nc1=O)N1CCCC1C(F)(F)F,"[-0.6573, 0.538747, -0.260988, 0.14596, -0.274497, 0.44903, -0.182515, 0.157456, 0.113653, -0.513967, 0.167591, -0.355492, -0.576511, 0.57655, -0.653882, -0.160141, -0.019831, -0.130665, -0.154258, -0.056771, 0.725596, -0.249593, -0.249593, -0.249593, 0.170578, 0.363191, 0.167746, 0.167746, 0.174645, 0.147989, 0.08071, 0.08071, 0.089965, 0.089965, 0.105151, 0.105151, 0.127468]"
CCOc1cc(C)c(C(C)([NH3+])C(=O)OC)cc1C,"[-0.366452, 0.112134, -0.24231, 0.214054, -0.306307, 0.159464, -0.378814, -0.101531, 0.196583, -0.419474, -0.490801, 0.543308, -0.549619, -0.221197, -0.133076, -0.184511, 0.053659, -0.352399, 0.116611, 0.116611, 0.116611, 0.068316, 0.068316, 0.124872, 0.127336, 0.127336, 0.127336, 0.146736, 0.146736, 0.146736, 0.403029, 0.403029, 0.403029, 0.120382, 0.120382, 0.120382, 0.111788, 0.117239, 0.117239, 0.117239]"
NC(=O)c1c(Cl)cc(Br)cc1Cl,"[-0.674637, 0.632873, -0.708937, -0.174487, 0.166924, -0.088167, -0.212845, 0.153964, -0.100843, -0.212845, 0.166924, -0.088167, 0.402438, 0.402438, 0.167684, 0.167684]"
Cc1oc(C)c(C(=O)[O-])c1COc1ccccc1C(=O)[O-],"[-0.394415, 0.220145, -0.241308, 0.298434, -0.406862, -0.272603, 0.714011, -0.805897, -0.838652, -0.097893, 0.075919, -0.232656, 0.240241, -0.237194, -0.073374, -0.142247, -0.099442, -0.179497, 0.719014, -0.843152, -0.796893, 0.129731, 0.129731, 0.129731, 0.135967, 0.135967, 0.135967, 0.072776, 0.072776, 0.12094, 0.110558, 0.107844, 0.112333]"
CN(C)S(=O)(=O)n1c2ccccc2c2nc3ccccc3nc12,"[-0.21728, -0.205356, -0.218414, 1.21529, -0.540146, -0.563592, -0.311742, 0.186582, -0.193905, -0.058737, -0.121905, -0.08504, -0.066199, 0.14625, -0.380338, 0.154566, -0.160791, -0.087987, -0.076721, -0.169409, 0.173114, -0.379648, 0.283873, 0.13254, 0.105077, 0.101185, 0.135084, 0.121572, 0.107474, 0.139529, 0.116966, 0.112571, 0.12091, 0.12217, 0.117452, 0.116078, 0.128924]"
O=c1cc(Cl)[nH]c(=O)n1Cc1ccc(F)cc1,"[-0.62006, 0.582621, -0.443468, 0.362764, -0.058014, -0.420053, 0.676029, -0.639216, -0.240712, -0.043709, 0.048714, -0.106968, -0.231756, 0.297918, -0.1717, -0.231756, -0.106968, 0.200784, 0.404326, 0.106279, 0.106279, 0.11547, 0.148863, 0.148863, 0.11547]"
Cc1cc(O)c(CC[NH+]2CC[NH2+]CC2)c(C)c1Cl,"[-0.36937, 0.127397, -0.321264, 0.276865, -0.518591, -0.073617, -0.176011, -0.047103, -0.010613, -0.079905, -0.037849, -0.191647, -0.034738, -0.076522, 0.069571, -0.364894, -0.01258, -0.132985, 0.121516, 0.121516, 0.121516, 0.146987, 0.459372, 0.104612, 0.104612, 0.111283, 0.111283, 0.33309, 0.145037, 0.145037, 0.13433, 0.13433, 0.376007, 0.376007, 0.13433, 0.13433, 0.145037, 0.145037, 0.122861, 0.122861, 0.122861]"
CCCc1nc(C2CCCO2)sc1C(=O)N1CC[NH2+]CC1,"[-0.326281, -0.062404, -0.191229, 0.234164, -0.454441, 0.153991, 0.154215, -0.177191, -0.152494, 0.079559, -0.357488, 0.082456, -0.229949, 0.518382, -0.652236, -0.136155, -0.073047, -0.032842, -0.193986, -0.032842, -0.073047, 0.102301, 0.102301, 0.102301, 0.069465, 0.069465, 0.097312, 0.097312, 0.084015, 0.099821, 0.099821, 0.090218, 0.090218, 0.057394, 0.057394, 0.113986, 0.113986, 0.123268, 0.123268, 0.377256, 0.377256, 0.123268, 0.123268, 0.113986, 0.113986]"
COc1cc2c(cc1C[NH+]1CCN(c3ncc[nH]c3=O)CC1)CCC2,"[-0.132261, -0.215924, 0.211564, -0.295049, 0.098054, 0.030102, -0.174098, -0.070976, -0.068173, -0.006902, -0.069289, -0.059385, -0.176754, 0.196989, -0.380294, -0.037722, 0.005507, -0.281089, 0.464363, -0.664975, -0.051859, -0.062398, -0.157805, -0.111845, -0.160742, 0.10309, 0.113932, 0.103759, 0.131808, 0.126283, 0.124725, 0.119927, 0.324972, 0.136578, 0.125589, 0.090118, 0.107909, 0.113458, 0.144555, 0.397705, 0.105818, 0.088676, 0.128616, 0.116516, 0.078759, 0.078426, 0.069403, 0.070625, 0.084923, 0.084789]"
S(c1c(OC)cc(-c2ccccc2)nc1C=NO)C,"[-0.077687, -0.136093, 0.289473, -0.208263, -0.137517, -0.316152, 0.26135, 0.019898, -0.129517, -0.09752, -0.095797, -0.098432, -0.116638, -0.459251, 0.210714, -0.009995, -0.150531, -0.43337, -0.348154, 0.116879, 0.120136, 0.114353, 0.151655, 0.119294, 0.110182, 0.108939, 0.112532, 0.100002, 0.09376, 0.456012, 0.132663, 0.140586, 0.156487]"
O1[C@H](n2c3nc(N)nc([N+](C)(C)C)c3nc2)[C@H](O)[C@H](O)[C@@H]1CO,"[-0.367297, 0.235296, -0.153674, 0.318926, -0.567472, 0.622521, -0.668781, -0.517978, 0.278033, 0.230461, -0.271872, -0.275054, -0.271776, -0.030365, -0.424157, 0.169297, 0.11383, -0.592804, 0.123671, -0.572184, 0.126176, 0.079968, -0.648033, 0.081065, 0.39383, 0.392236, 0.159481, 0.145346, 0.150567, 0.161224, 0.143629, 0.163049, 0.161105, 0.146447, 0.162198, 0.128907, 0.089869, 0.414211, 0.070224, 0.453327, 0.064935, 0.0786, 0.059095, 0.443925]"
O=C(c1ccccc1)c1n(C)c(OCC2CC[NH+](C(C)C)CC2)nc1,"[-0.570722, 0.410838, -0.03037, -0.119971, -0.087619, -0.085159, -0.093635, -0.118782, -0.074987, -0.026208, -0.207885, 0.476795, -0.247043, 0.040013, -0.004953, -0.180591, -0.036871, -0.052899, 0.206329, -0.399474, -0.39861, -0.038766, -0.184408, -0.571472, 0.027655, 0.113076, 0.110829, 0.107847, 0.113838, 0.117815, 0.12863, 0.120194, 0.122578, 0.078674, 0.084442, 0.074937, 0.106521, 0.100845, 0.114143, 0.112347, 0.327466, 0.086795, 0.132201, 0.120827, 0.134499, 0.121415, 0.133692, 0.132406, 0.113146, 0.118312, 0.101678, 0.103007, 0.136636]"
Cc1nc(-c2ccc(CCNC(=O)c3nccnc3N)s2)cs1,"[-0.400267, 0.280598, -0.457131, 0.191329, -0.040391, -0.146377, -0.190776, 0.049121, -0.187204, 0.048993, -0.386393, 0.514938, -0.651773, -0.053022, -0.291298, -0.015442, 0.105952, -0.457444, 0.423471, -0.637876, 0.010904, -0.274763, 0.044886, 0.147564, 0.147564, 0.147564, 0.121633, 0.141761, 0.110598, 0.110598, 0.070545, 0.070545, 0.321219, 0.101928, 0.108778, 0.367185, 0.367185, 0.185296]"
CC(C)C1(C)N=C(C2(C)C=CC2(C)C(=O)[O-])NC1=O,"[-0.358837, 0.083742, -0.358837, 0.150617, -0.381503, -0.525385, 0.378812, 0.076149, -0.361691, -0.171993, -0.137364, 0.02496, -0.361582, 0.69545, -0.832892, -0.812374, -0.449491, 0.547113, -0.614998, 0.105444, 0.105444, 0.105444, 0.059999, 0.105444, 0.105444, 0.105444, 0.126876, 0.126876, 0.126876, 0.116248, 0.116248, 0.116248, 0.139625, 0.131614, 0.113652, 0.113652, 0.113652, 0.375868]"
CCOC(=O)N1CC[NH+](CC2=NC(c3ccccc3)=[NH+]C(=O)C2)CC1,"[-0.375113, 0.129586, -0.315247, 0.685459, -0.690657, -0.236278, -0.038318, -0.067543, 0.015069, -0.178747, 0.45079, -0.446661, 0.486986, -0.044804, -0.08028, -0.093833, -0.028765, -0.093833, -0.08028, -0.389109, 0.66076, -0.517945, -0.438346, -0.067543, -0.038318, 0.120962, 0.120962, 0.120962, 0.073063, 0.073063, 0.10415, 0.10415, 0.140961, 0.140961, 0.308962, 0.19996, 0.19996, 0.142018, 0.129202, 0.126177, 0.129202, 0.142018, 0.405301, 0.260358, 0.260358, 0.140961, 0.140961, 0.10415, 0.10415]"
O=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(-c2ccccc2)no1,"[-0.476077, 0.477903, -0.291772, -0.015387, 0.212551, -0.362971, -0.262395, 0.615877, -0.704635, -0.191793, 0.108615, -0.244803, -0.244803, 0.099651, -0.23526, 0.184343, 0.029319, -0.120025, -0.093069, -0.087402, -0.093069, -0.120025, -0.272534, -0.038721, 0.176009, 0.176009, 0.391799, 0.090264, 0.128947, 0.128947, 0.128947, 0.128947, 0.198313, 0.118043, 0.114799, 0.112613, 0.114799, 0.118043]"
Clc1cc(C(=O)/C=C/c2ncc(Cl)n2C)c(O)cc1,"[-0.151021, 0.120588, -0.147574, -0.14747, 0.482717, -0.592884, -0.222897, -0.093321, 0.262992, -0.472112, -0.0796, 0.126287, -0.057596, 0.006157, -0.23621, 0.327114, -0.495785, -0.228553, -0.106118, 0.129853, 0.115055, 0.130669, 0.156608, 0.137375, 0.137375, 0.137375, 0.463857, 0.158677, 0.138445]"
Brc1ccc(SSc2n[nH]cn2)cc1,"[-0.134501, 0.124037, -0.133417, -0.088294, 0.048328, -0.061365, -0.053795, 0.281009, -0.395094, -0.09207, 0.167794, -0.508195, -0.088294, -0.133417, 0.140438, 0.123345, 0.375834, 0.163872, 0.123345, 0.140438]"
C[NH+]1C2C=CC1c1c(C3=NC(C)(C)CO3)cccc12,"[-0.231812, -0.021375, 0.090905, -0.147205, -0.145233, 0.076072, -0.008605, -0.040481, 0.414328, -0.599754, 0.343488, -0.411068, -0.411068, -0.021678, -0.257313, -0.100463, -0.085736, -0.110979, 0.005773, 0.140518, 0.140518, 0.140518, 0.343899, 0.143554, 0.16225, 0.165864, 0.128418, 0.122864, 0.122864, 0.122864, 0.122864, 0.122864, 0.122864, 0.094659, 0.094659, 0.110737, 0.123063, 0.136359]"
CCC1(C)C(=O)NCC[NH+]1CC1N=c2ccccc2=N1,"[-0.314753, -0.155114, 0.152807, -0.425359, 0.513455, -0.65633, -0.3877, 0.003592, -0.066779, -0.052542, -0.0925, 0.222726, -0.44492, 0.221382, -0.16045, -0.04454, -0.04454, -0.16045, 0.221382, -0.44492, 0.112161, 0.112161, 0.112161, 0.107925, 0.107925, 0.148244, 0.148244, 0.148244, 0.385426, 0.099181, 0.099181, 0.120128, 0.120128, 0.335132, 0.144016, 0.144016, 0.151488, 0.134585, 0.125312, 0.125312, 0.134585]"
SCCC(=O)OC(C([O-])=O)Cc1ccccc1,"[-0.316903, -0.069424, -0.283352, 0.668854, -0.582659, -0.318766, 0.088563, 0.679662, -0.789431, -0.823343, -0.22715, 0.110667, -0.156491, -0.095353, -0.117988, -0.093544, -0.154529, 0.184696, 0.104565, 0.095156, 0.149774, 0.142825, 0.063137, 0.099666, 0.10683, 0.108481, 0.106214, 0.106846, 0.104249, 0.10875]"
OCC[NH+]1CC[NH+](C2Cc3ccccc3Cc3sccc32)CC1,"[-0.601499, 0.099475, -0.100713, -0.007538, -0.075175, -0.072121, -0.049023, 0.107028, -0.231162, 0.061373, -0.150902, -0.104119, -0.100159, -0.158001, 0.061598, -0.197173, 0.014563, 0.059444, -0.196914, -0.161629, -0.057935, -0.072121, -0.075175, 0.442074, 0.075383, 0.075383, 0.128431, 0.128431, 0.322249, 0.149076, 0.149076, 0.142798, 0.142798, 0.32763, 0.130249, 0.118513, 0.118513, 0.110427, 0.103251, 0.104523, 0.111091, 0.118076, 0.118076, 0.16222, 0.145858, 0.142798, 0.142798, 0.149076, 0.149076]"
CC(C)(C)OC(=O)NC1CCC[NH+](Cc2cccs2)C1,"[-0.432806, 0.452784, -0.432806, -0.432806, -0.387229, 0.756891, -0.681644, -0.503857, 0.163484, -0.188402, -0.13806, -0.042444, -0.003244, -0.085322, -0.012509, -0.164627, -0.120924, -0.18376, 0.059025, -0.099939, 0.125459, 0.125459, 0.125459, 0.125459, 0.125459, 0.125459, 0.125459, 0.125459, 0.125459, 0.361044, 0.067093, 0.090506, 0.090506, 0.09571, 0.09571, 0.114179, 0.114179, 0.33223, 0.142974, 0.142974, 0.144893, 0.13365, 0.164812, 0.129304, 0.129304]"
Nc1ccc(S(O)=Nc2ccccc2Cl)cc1,"[-0.694565, 0.328104, -0.23044, -0.081587, -0.118587, 0.656907, -0.626043, -0.633214, 0.206928, -0.206701, -0.089097, -0.126856, -0.164153, 0.06762, -0.153793, -0.081587, -0.23044, 0.370407, 0.370407, 0.13443, 0.114834, 0.482938, 0.115681, 0.103548, 0.10791, 0.128089, 0.114834, 0.13443]"
COC(=O)C1=NC(C)=C(CN(C)C(=O)c2cccc(C)c2)C1C,"[-0.130106, -0.237422, 0.585789, -0.568881, 0.111984, -0.439635, 0.22294, -0.386825, -0.060667, -0.042898, -0.083746, -0.228135, 0.48558, -0.685895, -0.031733, -0.136845, -0.081554, -0.162817, 0.174403, -0.377396, -0.192321, -0.018041, -0.349516, 0.119064, 0.119064, 0.119064, 0.130567, 0.130567, 0.130567, 0.102406, 0.102406, 0.114772, 0.114772, 0.114772, 0.113375, 0.112524, 0.116473, 0.121275, 0.121275, 0.121275, 0.127137, 0.133, 0.123129, 0.123129, 0.123129]"
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]"
CNC(=O)c1c(-c2ccncc2)noc1C[NH+]1CC[NH2+]CC1,"[-0.186435, -0.339937, 0.582002, -0.692928, -0.230241, 0.172811, 0.091081, -0.167079, 0.115782, -0.411619, 0.115782, -0.167079, -0.27625, -0.044633, 0.20554, -0.137903, 0.003127, -0.089269, -0.042416, -0.19591, -0.042416, -0.089269, 0.116615, 0.116615, 0.116615, 0.376473, 0.142255, 0.102848, 0.102848, 0.142255, 0.179391, 0.179391, 0.330532, 0.149092, 0.149092, 0.141042, 0.141042, 0.380441, 0.380441, 0.141042, 0.141042, 0.149092, 0.149092]"
Cc1nnc(SCSc2ncccn2)s1,"[-0.401653, 0.263802, -0.314382, -0.267426, 0.108586, 0.031479, -0.174388, -0.056835, 0.366082, -0.41025, 0.169047, -0.205847, 0.175624, -0.45243, 0.05154, 0.156349, 0.156349, 0.156349, 0.135874, 0.135874, 0.113621, 0.149013, 0.113621]"
Cc1nn(C)cc1NC(=O)NCC(CO)Cc1cccs1,"[-0.370652, 0.15535, -0.511375, 0.241519, -0.255666, -0.209637, 0.082473, -0.430637, 0.695127, -0.696815, -0.486804, 0.00843, -0.03752, 0.101386, -0.611037, -0.180319, 0.035374, -0.182528, -0.125901, -0.204163, 0.02333, 0.130255, 0.130255, 0.130255, 0.128494, 0.128494, 0.128494, 0.148573, 0.355111, 0.334639, 0.069338, 0.069338, 0.071222, 0.059836, 0.059836, 0.396742, 0.102675, 0.102675, 0.127653, 0.128551, 0.157624]"
COCCS(=O)(=O)N(c1ccccc1)C(C)C,"[-0.136116, -0.291629, 0.095304, -0.366685, 1.205892, -0.645274, -0.645274, -0.386012, 0.184577, -0.1596, -0.087307, -0.098927, -0.087307, -0.1596, 0.241292, -0.390457, -0.390457, 0.096663, 0.096663, 0.096663, 0.067213, 0.067213, 0.17609, 0.17609, 0.123725, 0.110215, 0.111289, 0.110215, 0.123725, 0.054572, 0.117874, 0.117874, 0.117874, 0.117874, 0.117874, 0.117874]"
O=C(OCC)C(NC(=O)C)(C(=O)OCC)Cc1occc1,"[-0.573699, 0.568094, -0.254817, 0.125539, -0.361667, 0.029919, -0.445247, 0.664386, -0.645242, -0.496247, 0.568094, -0.573699, -0.254817, 0.125539, -0.361667, -0.272297, 0.22338, -0.17033, 0.00628, -0.206889, -0.25009, 0.076739, 0.076739, 0.120712, 0.120712, 0.120712, 0.336213, 0.164035, 0.164035, 0.164035, 0.076739, 0.076739, 0.120712, 0.120712, 0.120712, 0.130998, 0.130998, 0.131303, 0.145758, 0.156877]"
CCOC(=O)COC(=O)c1c(Cl)ccc(Cl)c1OC,"[-0.363379, 0.120998, -0.299557, 0.616685, -0.582846, -0.096914, -0.256053, 0.634791, -0.548386, -0.212434, 0.142339, -0.088088, -0.147093, -0.113138, 0.044835, -0.09245, 0.194103, -0.250478, -0.125984, 0.11874, 0.11874, 0.11874, 0.074283, 0.074283, 0.149517, 0.149517, 0.150306, 0.155032, 0.10463, 0.10463, 0.10463]"
CCNc1nnc(-c2c(C3CC3)oc(C)c2C)s1,"[-0.352026, 0.079306, -0.340959, 0.329361, -0.450154, -0.307905, 0.172554, -0.193385, 0.184774, -0.079025, -0.21678, -0.21678, -0.205394, 0.199881, -0.39365, -0.024479, -0.331247, -0.024023, 0.118293, 0.118293, 0.118293, 0.064583, 0.064583, 0.360366, 0.108004, 0.117115, 0.117115, 0.117115, 0.117115, 0.133018, 0.133018, 0.133018, 0.116667, 0.116667, 0.116667]"
O=C(OC)C1(c2[nH]c3c(cccc3)c2)C2C(=CCOC1)C[NH+](C)CC2,"[-0.565585, 0.590583, -0.227708, -0.131116, -0.110637, 0.156906, -0.332054, 0.175522, 0.016653, -0.146661, -0.141386, -0.113715, -0.202445, -0.309426, -0.034718, 0.024177, -0.200347, 0.076607, -0.401279, 0.075479, -0.089382, 0.045062, -0.245149, -0.034527, -0.176082, 0.112895, 0.124521, 0.1114, 0.34454, 0.114786, 0.102101, 0.103115, 0.130043, 0.148331, 0.11573, 0.127503, 0.094612, 0.098623, 0.052663, 0.055082, 0.130968, 0.125084, 0.337177, 0.148878, 0.141104, 0.142805, 0.117988, 0.115303, 0.099349, 0.106626]"
CCn1c2c(c3ccccc13)C(c1cccc(C)c1)N(CC(=O)[O-])C2=O,"[-0.357532, 0.033782, -0.033779, -0.057025, -0.084278, -0.020515, -0.123856, -0.129015, -0.094664, -0.191827, 0.119866, 0.061265, 0.068935, -0.15497, -0.085653, -0.17914, 0.168343, -0.372465, -0.216835, -0.17457, -0.170758, 0.718538, -0.848362, -0.780801, 0.48036, -0.657995, 0.1153, 0.1153, 0.1153, 0.084709, 0.084709, 0.110381, 0.106163, 0.108229, 0.124521, 0.089375, 0.107377, 0.104176, 0.110922, 0.117594, 0.117594, 0.117594, 0.119546, 0.11708, 0.11708]"
C[NH+]1CCC(O)(OC(=O)C(c2ccccc2)C2(O)CCCC2)CC1,"[-0.245694, 0.025642, -0.022742, -0.292144, 0.531552, -0.647585, -0.389624, 0.642504, -0.544245, -0.247849, 0.097034, -0.145173, -0.093099, -0.102288, -0.093099, -0.145173, 0.36166, -0.652432, -0.225682, -0.107176, -0.107176, -0.225682, -0.292144, -0.022742, 0.143666, 0.143666, 0.143666, 0.342459, 0.119232, 0.119232, 0.135689, 0.135689, 0.44337, 0.117747, 0.112407, 0.109287, 0.105676, 0.109287, 0.112407, 0.430676, 0.086453, 0.086453, 0.065887, 0.065887, 0.065887, 0.065887, 0.086453, 0.086453, 0.135689, 0.135689, 0.119232, 0.119232]"
CN(c1ccc(N)c2nonc12)C1CCC[NH+](C)C1,"[-0.234628, -0.223981, 0.052549, -0.10636, -0.263077, 0.277918, -0.621017, 0.061292, -0.230525, 0.090051, -0.305607, 0.096077, 0.093341, -0.183474, -0.139859, -0.045064, 0.038745, -0.243564, -0.097324, 0.114111, 0.10476, 0.090689, 0.131552, 0.13977, 0.377888, 0.369394, 0.051993, 0.083044, 0.088676, 0.085061, 0.106716, 0.110227, 0.117868, 0.344049, 0.142356, 0.143559, 0.140415, 0.12864, 0.113738]"
C[NH2+]CC(C)(O)c1c(OC)cc(OC)cc1OC,"[-0.204972, -0.12498, -0.107341, 0.392993, -0.449812, -0.6271, -0.282998, 0.275321, -0.194128, -0.132135, -0.417123, 0.319227, -0.238906, -0.12534, -0.417123, 0.275321, -0.194128, -0.132135, 0.126128, 0.126128, 0.126128, 0.361227, 0.361227, 0.110996, 0.110996, 0.12771, 0.12771, 0.12771, 0.422911, 0.107839, 0.107839, 0.107839, 0.14252, 0.108137, 0.108137, 0.108137, 0.14252, 0.107839, 0.107839, 0.107839]"
O=C1c2c(cc(OC)cc2OC)O[C@]12C(OC)=CC(=O)C[C@H]2C,"[-0.56365, 0.408208, -0.318444, 0.309167, -0.382776, 0.357184, -0.202869, -0.139522, -0.417625, 0.347817, -0.199844, -0.134995, -0.250954, 0.065162, 0.268983, -0.158906, -0.135441, -0.407624, 0.547704, -0.628867, -0.288512, 0.032769, -0.357169, 0.173354, 0.116719, 0.116719, 0.116719, 0.156105, 0.117165, 0.117165, 0.117165, 0.120448, 0.120448, 0.120448, 0.164049, 0.129939, 0.129939, 0.080959, 0.117621, 0.117621, 0.117621]"
CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1,"[-0.368163, 0.084234, -0.15906, -0.149908, -0.034312, 0.017226, -0.11579, -0.222998, 0.381797, -0.443673, -0.641026, -0.031103, -0.36581, 0.49513, -0.538648, -0.316649, 0.155167, -0.640607, -0.1911, 0.103972, 0.099661, 0.103018, 0.040754, 0.076048, 0.069327, 0.07518, 0.076564, 0.052744, 0.068602, 0.098221, 0.120555, 0.121747, 0.131524, 0.134611, 0.442409, 0.101989, 0.111874, 0.108397, 0.113322, 0.138664, 0.048886, 0.048597, 0.442609, 0.078897, 0.077121]"
CCOC(=O)c1c(I)c(C)nn1CC,"[-0.363936, 0.12649, -0.273133, 0.588383, -0.602017, -0.082787, -0.133176, -0.014556, 0.216959, -0.38081, -0.363753, 0.189878, 0.009572, -0.352582, 0.118261, 0.118261, 0.118261, 0.074509, 0.074509, 0.133039, 0.133039, 0.133039, 0.090837, 0.090837, 0.116958, 0.116958, 0.116958]"
S1C(=O)N[C@H](C(=O)N[C@H](CO[N+]([O-])=O)CCC)C1,"[-0.138206, 0.541906, -0.64937, -0.413549, 0.061765, 0.547298, -0.642086, -0.42899, 0.152025, -0.022299, -0.193939, 0.724032, -0.375322, -0.40261, -0.193563, -0.070917, -0.32441, -0.191053, 0.383467, 0.100232, 0.349748, 0.070886, 0.111045, 0.111045, 0.08775, 0.08775, 0.066792, 0.066792, 0.098815, 0.098815, 0.098815, 0.143668, 0.143668]"
CNC(=O)C1C(=O)CC(C)(O)C(C(=O)NC)C1c1ccccc1,"[-0.169094, -0.358642, 0.566542, -0.714611, -0.265406, 0.568184, -0.557393, -0.376226, 0.41588, -0.444281, -0.615878, -0.224149, 0.566147, -0.707566, -0.371891, -0.167155, -0.006716, 0.064031, -0.144654, -0.090766, -0.107288, -0.090766, -0.144654, 0.105308, 0.105308, 0.105308, 0.364978, 0.152336, 0.151568, 0.151568, 0.13069, 0.13069, 0.13069, 0.435696, 0.121718, 0.358434, 0.103621, 0.103621, 0.103621, 0.068445, 0.115763, 0.107521, 0.106181, 0.107521, 0.115763]"
CC1(C)C2OCCC2C1OC(=O)c1cn(Cc2ccccc2)nn1,"[-0.371655, 0.138315, -0.386209, 0.119646, -0.396018, 0.076444, -0.192384, -0.119354, 0.114614, -0.267828, 0.605866, -0.597877, -0.030698, -0.074869, 0.184072, -0.110313, 0.068631, -0.153573, -0.091052, -0.10032, -0.090062, -0.1413, -0.173043, -0.263984, 0.107493, 0.122441, 0.112268, 0.116086, 0.109528, 0.117852, 0.053132, 0.071284, 0.064849, 0.093969, 0.096025, 0.098022, 0.083472, 0.191332, 0.125985, 0.133646, 0.120671, 0.109447, 0.106466, 0.110098, 0.108888]"
O=C([O-])CCc1nc(-c2ccc3c(c2)OCCO3)c(O)o1,"[-0.817049, 0.74766, -0.866696, -0.263935, -0.204565, 0.409741, -0.529887, -0.046484, 0.07586, -0.150004, -0.192827, 0.132345, 0.148105, -0.254528, -0.273827, 0.022053, 0.019823, -0.277649, 0.397368, -0.492191, -0.275252, 0.11727, 0.11727, 0.115285, 0.115285, 0.09963, 0.135921, 0.130064, 0.093016, 0.093016, 0.093016, 0.093016, 0.489149]"
C[NH2+]C(C)c1nc(-c2ccccc2Cl)cs1,"[-0.198397, -0.166992, 0.136982, -0.396221, 0.110759, -0.423139, 0.192331, -0.018698, -0.114808, -0.103945, -0.07127, -0.160557, 0.118072, -0.129224, -0.253811, 0.122115, 0.134297, 0.134297, 0.134297, 0.361224, 0.361224, 0.124392, 0.138439, 0.138439, 0.138439, 0.126309, 0.116597, 0.118356, 0.134102, 0.196389]"
Cc1nn(C)c(C)c1C(=O)C(C#N)c1ccc(F)cn1,"[-0.391214, 0.276215, -0.472825, 0.190106, -0.256831, 0.203979, -0.405983, -0.296887, 0.492097, -0.4979, -0.20383, 0.349673, -0.500544, 0.230208, -0.145962, -0.158204, 0.254965, -0.151495, -0.020717, -0.377423, 0.136016, 0.136016, 0.136016, 0.135929, 0.135929, 0.135929, 0.150788, 0.150788, 0.150788, 0.16399, 0.140194, 0.171178, 0.139013]"
CNC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,"[-0.152721, -0.336312, 0.526345, -0.700805, -0.03015, -0.400233, 0.550463, -0.639056, -0.05452, -0.113214, -0.091644, -0.092584, -0.091644, -0.113214, 0.086712, -0.167221, -0.113743, -0.121774, -0.113743, -0.167221, 0.103515, 0.103515, 0.103515, 0.314651, 0.354513, 0.118175, 0.113656, 0.111871, 0.113656, 0.118175, 0.091678, 0.091678, 0.070777, 0.070777, 0.065608, 0.065608, 0.070777, 0.070777, 0.091678, 0.091678]"
O=C(NOC)[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.605099, 0.490186, -0.255978, -0.139943, -0.160119, 0.028448, -0.342935, 0.224832, -0.153245, 0.273357, -0.538435, 0.294118, -0.567989, 0.454073, -0.61567, -0.055327, -0.437394, 0.139093, 0.117142, -0.590009, 0.157114, -0.602778, 0.256968, 0.1103, 0.1103, 0.1103, 0.133432, 0.090372, 0.091949, 0.385953, 0.385953, 0.16045, 0.104379, 0.431005, 0.067667, 0.447534]"
S1/C(=N/N=C(/C(C)C)C)NC(=O)[C@@H]1CC(=O)NCc1ccccc1,"[-0.092151, 0.328213, -0.368295, -0.334363, 0.309783, 0.037936, -0.355538, -0.355538, -0.410103, -0.398491, 0.609726, -0.595764, -0.091532, -0.29044, 0.609093, -0.682902, -0.411725, -0.015036, 0.070082, -0.149879, -0.093163, -0.106688, -0.093163, -0.149879, 0.054819, 0.110441, 0.110441, 0.110441, 0.110441, 0.110441, 0.110441, 0.137868, 0.137868, 0.137868, 0.381416, 0.155489, 0.147047, 0.147047, 0.347815, 0.083382, 0.083382, 0.115987, 0.106687, 0.107824, 0.106687, 0.115987]"
CC(C)(C)C(=O)CSc1nnc(-c2nnc(-c3ccccc3)o2)o1,"[-0.376012, 0.15734, -0.383741, -0.383473, 0.498242, -0.504241, -0.297491, 0.032723, 0.312992, -0.309363, -0.265616, 0.274812, 0.280151, -0.282379, -0.318267, 0.36735, -0.023334, -0.09503, -0.092669, -0.06912, -0.094232, -0.10238, -0.186091, -0.176903, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.119681, 0.174526, 0.174526, 0.124386, 0.122019, 0.11774, 0.122019, 0.124386]"
Cc1c(C2CC2(C)C)nc(N)c(C#N)c1-c1cnc(N(C)C)s1,"[-0.356595, -0.005741, 0.256892, -0.159618, -0.297947, 0.23394, -0.38039, -0.38039, -0.515219, 0.450323, -0.661703, -0.202101, 0.350909, -0.566628, 0.069845, -0.072687, 0.017092, -0.533843, 0.276871, -0.031651, -0.218666, -0.218666, -0.020846, 0.118521, 0.118521, 0.118521, 0.112386, 0.119068, 0.119068, 0.112186, 0.112186, 0.112186, 0.112186, 0.112186, 0.112186, 0.38273, 0.38273, 0.131725, 0.115072, 0.115072, 0.115072, 0.115072, 0.115072, 0.115072]"
CCC(C(=O)NC1CCCCC1)n1c(C)c(C)oc1=O,"[-0.323425, -0.125841, 0.033026, 0.525419, -0.646215, -0.436571, 0.185593, -0.181577, -0.115127, -0.125641, -0.115127, -0.181577, -0.211358, 0.078535, -0.371498, 0.160407, -0.382433, -0.289241, 0.666238, -0.690508, 0.10733, 0.10733, 0.10733, 0.092369, 0.092369, 0.111062, 0.341731, 0.048858, 0.079253, 0.079253, 0.065904, 0.065904, 0.065941, 0.065941, 0.065904, 0.065904, 0.079253, 0.079253, 0.136792, 0.136792, 0.136792, 0.138551, 0.138551, 0.138551]"
C#CC[N@H+](C[C@H](C)C(=O)[O-])[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.360782, 0.001464, -0.029095, -0.082575, -0.06366, -0.084442, -0.348785, 0.692951, -0.729656, -0.817132, 0.227346, -0.246607, 0.05418, -0.197305, 0.05418, -0.197305, 0.05418, -0.197305, -0.246607, -0.246607, 0.280921, 0.151875, 0.151875, 0.268485, 0.118651, 0.118651, 0.097295, 0.115577, 0.115577, 0.115577, 0.09759, 0.09759, 0.058213, 0.078149, 0.078149, 0.058213, 0.078149, 0.078149, 0.058213, 0.078149, 0.078149, 0.09759, 0.09759, 0.09759, 0.09759]"
CC(C)C(O)CC(=O)Nc1cccc(Cl)c1O,"[-0.362333, 0.069297, -0.362333, 0.246438, -0.655708, -0.361648, 0.623346, -0.64245, -0.390075, 0.141838, -0.195354, -0.087579, -0.168058, 0.029643, -0.112755, 0.169387, -0.503518, 0.106222, 0.106222, 0.106222, 0.05552, 0.106222, 0.106222, 0.106222, 0.02574, 0.385641, 0.145803, 0.145803, 0.339762, 0.129915, 0.115636, 0.132704, 0.448006]"
Cc1nn2c(=O)c(C(C)C)c(C)[nH]c2c1COc1ccccc1,"[-0.383111, 0.267082, -0.476502, 0.003735, 0.485397, -0.644457, -0.249806, 0.141531, -0.370553, -0.370553, 0.324424, -0.415852, -0.31754, 0.252114, -0.224116, 0.0728, -0.288012, 0.264538, -0.239118, -0.07098, -0.15034, -0.07098, -0.239118, 0.139096, 0.139096, 0.139096, 0.056142, 0.107845, 0.107845, 0.107845, 0.107845, 0.107845, 0.107845, 0.150732, 0.150732, 0.150732, 0.371853, 0.088751, 0.088751, 0.129534, 0.106302, 0.105695, 0.106302, 0.129534]"
CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=O)N1,"[-0.428145, 0.468932, -0.428145, -0.437177, 0.142472, -0.033327, -0.075693, -0.169196, 0.184718, -0.121974, -0.224552, 0.138528, -0.086651, 0.511899, -0.660055, -0.451167, 0.137096, 0.137096, 0.137096, 0.137096, 0.137096, 0.137096, 0.140973, 0.150349, 0.169721, 0.385911]"
Cc1nc(C[NH3+])nc(-c2c(C)cc(C(C)(C)C)cc2C)n1,"[-0.455319, 0.552252, -0.496608, 0.457565, -0.061657, -0.421344, -0.522559, 0.472973, -0.17527, 0.150481, -0.373726, -0.225613, 0.077071, 0.229979, -0.381641, -0.381641, -0.381641, -0.225613, 0.150481, -0.373726, -0.536596, 0.157656, 0.157656, 0.157656, 0.152946, 0.152946, 0.398389, 0.398389, 0.398389, 0.123368, 0.123368, 0.123368, 0.114022, 0.108874, 0.108874, 0.108874, 0.108874, 0.108874, 0.108874, 0.108874, 0.108874, 0.108874, 0.114022, 0.123368, 0.123368, 0.123368]"
COCC1CN(C(=O)C2([NH+](C)C)CCc3ccccc32)CCO1,"[-0.129065, -0.307022, -0.008853, 0.14726, -0.105941, -0.111768, 0.430153, -0.59265, 0.084545, 0.034332, -0.242724, -0.242724, -0.210938, -0.168291, 0.079319, -0.140207, -0.079863, -0.094558, -0.113398, -0.054395, -0.071865, 0.051419, -0.349947, 0.094435, 0.094435, 0.094435, 0.076724, 0.076724, 0.063086, 0.112582, 0.112582, 0.325609, 0.147798, 0.147798, 0.147798, 0.147798, 0.147798, 0.147798, 0.120899, 0.120899, 0.104377, 0.104377, 0.123453, 0.11032, 0.114264, 0.124703, 0.087143, 0.087143, 0.0811, 0.0811]"
S=C(N1CCCCC1)NC(=O)/C=C/c1ccc(F)cc1,"[-0.7415, 0.422, -0.044512, -0.031841, -0.145947, -0.122727, -0.145947, -0.031841, -0.439695, 0.617552, -0.636823, -0.296558, -0.020504, 0.057451, -0.095824, -0.230008, 0.307892, -0.166416, -0.230008, -0.095824, 0.092881, 0.092881, 0.089128, 0.089128, 0.072505, 0.072505, 0.089128, 0.089128, 0.092881, 0.092881, 0.362389, 0.164017, 0.116201, 0.125944, 0.15177, 0.15177, 0.125944]"
CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1,"[-0.391352, 0.176035, -0.378165, 0.375171, -0.214552, 0.321008, 0.091062, -0.188207, -0.198124, 0.053718, -0.152726, -0.471814, -0.068912, 0.341393, -0.571818, 0.039575, -0.148758, -0.092632, -0.10685, -0.092381, -0.141181, 0.121826, 0.121826, 0.121826, 0.076029, 0.359075, 0.167744, 0.157778, 0.138716, 0.116944, 0.10621, 0.108382, 0.10621, 0.116944]"
[O-][N+](=O)c1c2c(ccc1)C(O)C(C([O-])=O)C(=O)O2,"[-0.414581, 0.616255, -0.436139, -0.036656, 0.212598, -0.069299, -0.06051, -0.096053, -0.109431, 0.238717, -0.618486, -0.348525, 0.729333, -0.790719, -0.754426, 0.678727, -0.540614, -0.278125, 0.130594, 0.133685, 0.1477, 0.064026, 0.39442, 0.207509]"
Clc1c(Cl)c(OCC([O-])=O)cc2c1sc(C(O)C)c2,"[-0.082803, 0.067311, -0.020897, -0.080586, 0.219849, -0.231643, -0.086395, 0.720848, -0.820298, -0.821074, -0.271181, 0.111965, -0.082624, 0.003476, -0.009564, 0.288067, -0.643502, -0.398732, -0.223731, 0.101336, 0.099201, 0.149949, 0.052557, 0.438956, 0.120546, 0.125731, 0.121889, 0.15135]"
CCOCNC(=O)Nc1ccc(Br)cc1,"[-0.368272, 0.120433, -0.337357, 0.214717, -0.498074, 0.70344, -0.698826, -0.459123, 0.256735, -0.191481, -0.1302, 0.084878, -0.167386, -0.1302, -0.191481, 0.114995, 0.114995, 0.114995, 0.052677, 0.052677, 0.045557, 0.045557, 0.365853, 0.364409, 0.131353, 0.128888, 0.128888, 0.131353]"
CSc1nc(N)c2c(=O)n(C)c(=O)n(C)c2n1,"[-0.342158, -0.04918, 0.392304, -0.593464, 0.529574, -0.609454, -0.372972, 0.532864, -0.59108, -0.174467, -0.209701, 0.610288, -0.63389, -0.149904, -0.196343, 0.394091, -0.489435, 0.148136, 0.148136, 0.148136, 0.37809, 0.37809, 0.125615, 0.125615, 0.125615, 0.125166, 0.125166, 0.125166]"
CCN1C(=O)C(C(C)C(=O)[O-])Sc2ccccc21,"[-0.353118, 0.029435, -0.174871, 0.510788, -0.60232, -0.125587, -0.069416, -0.349164, 0.695865, -0.836282, -0.803376, -0.075956, -0.026049, -0.125396, -0.105532, -0.09384, -0.174177, 0.138823, 0.114306, 0.114306, 0.114306, 0.084882, 0.084882, 0.118255, 0.101825, 0.108152, 0.108152, 0.108152, 0.122995, 0.114573, 0.114102, 0.131283]"
CN(C)c1ccc(NC2=[NH+]C=NC3=NN=CC23)cc1,"[-0.229107, -0.074706, -0.229107, 0.184156, -0.191924, -0.157761, 0.146868, -0.287733, 0.490175, -0.341465, 0.31486, -0.476449, 0.410341, -0.361175, -0.243827, 0.106883, -0.257924, -0.157761, -0.191924, 0.10838, 0.10838, 0.10838, 0.10838, 0.10838, 0.10838, 0.125442, 0.146087, 0.394732, 0.404767, 0.171601, 0.116269, 0.266875, 0.146087, 0.125442]"
O(N1C(N)=NC(N)=NC1(C)C)CCOc1cc2c(cc1)cccc2,"[-0.176364, -0.161139, 0.570576, -0.645196, -0.75571, 0.630596, -0.741835, -0.756491, 0.44936, -0.431864, -0.431864, -0.00292, 0.033672, -0.267277, 0.264516, -0.289097, 0.086988, 0.039285, -0.113065, -0.22713, -0.144794, -0.116407, -0.09755, -0.158786, 0.391939, 0.391939, 0.367314, 0.367314, 0.127015, 0.127015, 0.127015, 0.127015, 0.127015, 0.127015, 0.082984, 0.082984, 0.082152, 0.082152, 0.138399, 0.118593, 0.134784, 0.111712, 0.107158, 0.107158, 0.113824]"
[NH2+]=C(NC[C@H]1COc2ccccc2O1)NC1CCCC1,"[-0.693217, 0.613687, -0.430729, -0.032622, 0.136897, -0.011867, -0.267489, 0.140857, -0.199278, -0.111699, -0.113351, -0.202911, 0.145819, -0.281432, -0.452007, 0.192898, -0.185811, -0.116065, -0.116065, -0.185811, 0.399856, 0.399856, 0.37115, 0.099058, 0.099058, 0.088837, 0.100484, 0.100484, 0.133662, 0.10899, 0.10899, 0.138111, 0.342876, 0.058456, 0.08553, 0.08553, 0.069551, 0.069551, 0.069551, 0.069551, 0.08553, 0.08553]"
Cc1cccc(C(=O)N2CCC(C3=CC[NH+](CC(N)=O)CC3)CC2)c1,"[-0.377638, 0.170914, -0.15999, -0.081301, -0.138226, -0.032444, 0.504345, -0.673978, -0.152839, -0.029327, -0.182236, -0.007497, 0.068361, -0.209956, -0.017731, 0.011233, -0.206188, 0.644445, -0.690111, -0.689522, -0.036831, -0.199036, -0.182236, -0.029327, -0.189369, 0.121553, 0.121553, 0.121553, 0.113473, 0.112076, 0.116609, 0.08505, 0.08505, 0.088216, 0.088216, 0.065079, 0.125611, 0.12294, 0.12294, 0.325975, 0.171504, 0.171504, 0.400612, 0.400612, 0.11594, 0.11594, 0.111867, 0.111867, 0.088216, 0.088216, 0.08505, 0.08505, 0.124219]"
SC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1CC=C,"[-0.158094, 0.319086, -0.505436, 0.055096, -0.115293, 0.062931, -0.089141, -0.22852, 0.283176, -0.230646, -0.131952, -0.22852, -0.089141, 0.47192, -0.60615, -0.170477, -0.022881, -0.062534, -0.331904, 0.220321, 0.117255, 0.112128, 0.137069, 0.109767, 0.109767, 0.109767, 0.137069, 0.112128, 0.109671, 0.109671, 0.106698, 0.143586, 0.143586]"
O(c1c(O)c2c(cc1)C[C@H]1[N@H+](C)CC[C@@]23C=C(C#N)CC[C@@]13OC)C,"[-0.216447, 0.122504, 0.175421, -0.470612, -0.115884, 0.045214, -0.164586, -0.21576, -0.222679, 0.031349, 0.012492, -0.239678, -0.029506, -0.204698, 0.067892, -0.096318, 0.013842, 0.332169, -0.544948, -0.137189, -0.214489, 0.200852, -0.286777, -0.139371, -0.129726, 0.436129, 0.117701, 0.128464, 0.125684, 0.117349, 0.11255, 0.341355, 0.144471, 0.133947, 0.138652, 0.121394, 0.107048, 0.09941, 0.120305, 0.131574, 0.098902, 0.109237, 0.105852, 0.112349, 0.112031, 0.094935, 0.098983, 0.102294, 0.113715, 0.102604]"
CC(C)C(=O)c1nc(C(=O)OC(C)(C)C)cs1,"[-0.348114, 0.000384, -0.348114, 0.442809, -0.504834, 0.037779, -0.353189, 0.065926, 0.597492, -0.584199, -0.317703, 0.45233, -0.433302, -0.433302, -0.433302, -0.175826, 0.192501, 0.115296, 0.115296, 0.115296, 0.083373, 0.115296, 0.115296, 0.115296, 0.128165, 0.128165, 0.128165, 0.128165, 0.128165, 0.128165, 0.128165, 0.128165, 0.128165, 0.214026]"
O=c1[nH]cc(I)cc1I,"[-0.709131, 0.534898, -0.264717, 0.078543, -0.042284, -0.07429, -0.059941, -0.115924, -0.052653, 0.38385, 0.158385, 0.163263]"
CC(C)n1c(N2CC[NH2+]CC2)nc2ccc(F)cc12,"[-0.394794, 0.223516, -0.391518, -0.1404, 0.396402, -0.240083, -0.047165, -0.027865, -0.189666, -0.02734, -0.057848, -0.616296, 0.137252, -0.131636, -0.248983, 0.295693, -0.169716, -0.326407, 0.124578, 0.118092, 0.121982, 0.127967, 0.058405, 0.122118, 0.120915, 0.127032, 0.078225, 0.110853, 0.119815, 0.114382, 0.357727, 0.389723, 0.113174, 0.120123, 0.089107, 0.111409, 0.128151, 0.143769, 0.159308]"
CC1(C)CC(=O)N=C(Nc2cccc(Br)c2)C(=O)C1,"[-0.396064, 0.283601, -0.396064, -0.349878, 0.645302, -0.655401, -0.621353, 0.358023, -0.317851, 0.23336, -0.186469, -0.049439, -0.158846, 0.13111, -0.137713, -0.231275, 0.41665, -0.451064, -0.337045, 0.11981, 0.11981, 0.11981, 0.11981, 0.11981, 0.11981, 0.13375, 0.13375, 0.380248, 0.139494, 0.126576, 0.135698, 0.162874, 0.144586, 0.144586]"
Cc1noc(CCC(=O)OC(C)C(C)c2nc3ccccc3s2)n1,"[-0.418044, 0.441385, -0.368966, -0.095635, 0.457982, -0.217885, -0.274244, 0.67147, -0.602953, -0.314882, 0.243605, -0.410955, -0.045759, -0.356471, 0.211018, -0.463335, 0.188154, -0.162224, -0.094558, -0.099324, -0.127596, -0.018376, -0.002818, -0.561512, 0.156285, 0.156285, 0.156285, 0.136832, 0.136832, 0.145838, 0.145838, 0.051793, 0.128031, 0.128031, 0.128031, 0.103986, 0.120372, 0.120372, 0.120372, 0.129006, 0.113143, 0.115907, 0.128682]"
S1[C@](C(=O)N)(CO)C=C[C@@H]1n1c(=O)[nH]c(=O)c(C)c1,"[-0.171941, 0.000276, 0.615704, -0.717812, -0.66361, 0.074704, -0.563683, -0.111817, -0.146136, 0.122582, -0.162715, 0.67244, -0.66798, -0.469181, 0.568642, -0.644309, -0.069307, -0.346177, 0.028399, 0.372665, 0.372665, 0.071803, 0.071803, 0.443439, 0.134495, 0.151803, 0.113837, 0.404918, 0.126417, 0.126417, 0.126417, 0.135242]"
COc1ccccc1N(C)c1c(-c2ccccc2)c(=O)c1=O,"[-0.132346, -0.213321, 0.193474, -0.226969, -0.054601, -0.118166, -0.138907, 0.035558, 0.018678, -0.227781, 0.074784, -0.102897, 0.083724, -0.133465, -0.090339, -0.094337, -0.090339, -0.133465, 0.30495, -0.57394, 0.295934, -0.429712, 0.109684, 0.109684, 0.109684, 0.135317, 0.113596, 0.111514, 0.132075, 0.126973, 0.126973, 0.126973, 0.110423, 0.110767, 0.10863, 0.110767, 0.110423]"
CCC([NH3+])CCSc1ccc(Br)cc1,"[-0.327315, -0.14085, 0.196576, -0.491899, -0.18212, -0.130849, -0.184001, 0.06806, -0.108754, -0.134907, 0.114784, -0.145044, -0.133748, -0.107251, 0.105741, 0.105741, 0.105741, 0.089483, 0.089483, 0.076437, 0.401183, 0.401183, 0.401183, 0.099994, 0.099994, 0.10345, 0.10345, 0.12581, 0.136318, 0.136318, 0.12581]"
s1c(NC(=O)c2ncsc2NC([O-])=O)ncc1,"[0.043233, 0.347905, -0.398397, 0.536227, -0.588694, -0.093669, -0.355179, -0.001169, 0.042664, 0.197626, -0.424585, 0.838169, -0.752256, -0.82566, -0.506599, 0.047792, -0.252474, 0.350396, 0.15573, 0.342297, 0.12044, 0.176203]"
c1cnc(NC2CCCC2)c(CCC2CCC[NH2+]2)c1,"[-0.203245, 0.090061, -0.493768, 0.342658, -0.462172, 0.184551, -0.182737, -0.112672, -0.112672, -0.182737, -0.033621, -0.156176, -0.195837, 0.157457, -0.180837, -0.142146, 0.006126, -0.219946, -0.084198, 0.117747, 0.085942, 0.297623, 0.0408, 0.078306, 0.078306, 0.063418, 0.063418, 0.063418, 0.063418, 0.078306, 0.078306, 0.092054, 0.092054, 0.09641, 0.09641, 0.088028, 0.096201, 0.096201, 0.087013, 0.087013, 0.095973, 0.095973, 0.36619, 0.36619, 0.117199]"
O=c1n([C@@H]2O[C@H]([C@@H](O)CNC(=O)C)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.616762, 0.650599, -0.206442, 0.295778, -0.34108, 0.050541, 0.156604, -0.61193, -0.046491, -0.404513, 0.651718, -0.737599, -0.494742, 0.217112, -0.617498, -0.269309, 0.016459, -0.082692, -0.343423, 0.569351, -0.657359, -0.470957, 0.100631, 0.074542, 0.049332, 0.412117, 0.099191, 0.099191, 0.345057, 0.161955, 0.161955, 0.161955, 0.04859, 0.392538, 0.124275, 0.124275, 0.170894, 0.123052, 0.123052, 0.123052, 0.396982]"
Cc1nc(-c2ccc(Cl)cc2Cl)cc2c1CNC2=O,"[-0.407487, 0.300021, -0.464936, 0.23295, -0.04732, -0.086571, -0.163693, 0.175339, -0.132627, -0.226807, 0.136893, -0.104957, -0.185539, -0.033978, -0.032846, -0.020017, -0.398578, 0.551635, -0.698007, 0.135922, 0.135922, 0.135922, 0.137431, 0.140477, 0.163022, 0.143827, 0.110938, 0.110938, 0.392125]"
P([O-])([O-])(=O)Cc1c(C)cc(C([NH3+])C([O-])=O)c(C)c1,"[1.328404, -0.899471, -0.892489, -0.879919, -0.447568, 0.15293, 0.092834, -0.345741, -0.211237, -0.058156, 0.020947, -0.414877, 0.610496, -0.650323, -0.697864, 0.084851, -0.338757, -0.184885, 0.084954, 0.088595, 0.08284, 0.119831, 0.078818, 0.093767, 0.054334, 0.296779, 0.184576, 0.265164, 0.090298, 0.120513, 0.044732, 0.125623]"
Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1N,"[-0.3698, 0.162656, -0.490142, 0.078764, 0.167308, -0.150925, -0.066518, -0.100634, -0.115174, 0.76429, -0.254983, -0.254983, -0.254983, -0.166689, 0.076109, -0.374196, 0.05947, -0.705288, 0.129789, 0.129789, 0.129789, 0.135116, 0.126636, 0.126735, 0.131981, 0.13245, 0.13245, 0.13245, 0.344266, 0.344266]"
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]"
CN1CC(C(F)(F)F)c2cc(Br)sc21,"[-0.223256, -0.116435, -0.024968, -0.201179, 0.757292, -0.256201, -0.256201, -0.256201, -0.050724, -0.192618, -0.025513, -0.081316, 0.041002, 0.062789, 0.110101, 0.110101, 0.110101, 0.093935, 0.093935, 0.147402, 0.157954]"
CC(=O)N(CCCNC(=O)C1Cc2cc(Cl)ccc2O1)C(C)C,"[-0.473035, 0.59906, -0.723996, -0.189812, -0.027012, -0.1743, 0.029573, -0.409424, 0.534849, -0.698733, 0.078146, -0.209622, 0.028254, -0.19397, 0.128073, -0.162453, -0.150561, -0.194418, 0.206846, -0.287701, 0.216218, -0.39783, -0.39783, 0.152079, 0.152079, 0.152079, 0.08171, 0.08171, 0.094552, 0.094552, 0.073415, 0.073415, 0.362664, 0.102647, 0.123554, 0.123554, 0.14627, 0.134721, 0.146569, 0.0611, 0.118834, 0.118834, 0.118834, 0.118834, 0.118834, 0.118834]"
COC(=O)c1cc(N)c(Oc2ccccc2)c(S(N)(=O)=O)c1,"[-0.129114, -0.241547, 0.604308, -0.605078, -0.053918, -0.179237, 0.219522, -0.657202, 0.152101, -0.256509, 0.249357, -0.220139, -0.064236, -0.13362, -0.064236, -0.220139, -0.185426, 1.298399, -0.782211, -0.670712, -0.670712, -0.118894, 0.114685, 0.114685, 0.114685, 0.154877, 0.351282, 0.351282, 0.136236, 0.111051, 0.109728, 0.111051, 0.136236, 0.405209, 0.405209, 0.113028]"
O=C([O-])C1CC=CCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12,"[-0.850176, 0.699296, -0.790089, -0.136616, -0.117061, -0.1211, -0.123365, -0.133524, -0.021441, 0.108058, -0.085769, -0.064426, -0.235674, 0.476746, -0.722571, -0.400289, 0.289363, -0.172772, 0.274185, -0.353047, 0.38661, -0.533711, -0.255636, -0.053181, -0.104356, 0.074053, 0.090214, 0.090214, 0.09864, 0.097725, 0.090635, 0.090635, 0.079989, 0.118329, 0.132241, 0.158921, 0.173434, 0.482147, 0.157982, 0.105392]"
C=CCC(O)(CC=C)CN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O,"[-0.35049, -0.005077, -0.238654, 0.33468, -0.6377, -0.238654, -0.005077, -0.35049, -0.114149, -0.102767, -0.17162, 0.535072, -0.679614, -0.172196, -0.006881, -0.220222, 0.27369, -0.669883, -0.253046, 0.021214, 0.470917, -0.614096, 0.136273, 0.136273, 0.0869, 0.103335, 0.103335, 0.402158, 0.103335, 0.103335, 0.0869, 0.136273, 0.136273, 0.102277, 0.102277, 0.137919, 0.137919, 0.087584, 0.087584, 0.101186, 0.101186, 0.032086, 0.450333, 0.105259, 0.105259, 0.109784]"
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1F,"[-0.513586, 0.728158, -0.638979, -0.294002, -0.002817, 0.100671, -0.342255, 0.308176, -0.193063, 0.123294, -0.373353, 0.628429, -0.681963, -0.480162, 0.670739, -0.672802, -0.313163, 0.202841, -0.220996, 0.169834, 0.169834, 0.169834, 0.097715, 0.097715, 0.093, 0.073096, 0.142315, 0.175818, 0.415093, 0.143301, 0.143301, 0.073977]"
S1C2=C(C(=O)OCC=C)N3C(=O)[C@H]([C@H](O)C)[C@H]3[C@@H]2CCC1,"[-0.003647, 0.01365, -0.066995, 0.581569, -0.628454, -0.277324, 0.082015, -0.065613, -0.341495, -0.306332, 0.559343, -0.532481, -0.243609, 0.310288, -0.649719, -0.417914, 0.080975, -0.033383, -0.145328, -0.108644, -0.154599, 0.09118, 0.085289, 0.101839, 0.144984, 0.14142, 0.156822, 0.050701, 0.447602, 0.119391, 0.11981, 0.126667, 0.08217, 0.103755, 0.082362, 0.088676, 0.076196, 0.085907, 0.107758, 0.135168]"
CCN1C(=O)N(CC)C2C1NC(=O)N2CCCC(=O)[O-],"[-0.360774, 0.048343, -0.295828, 0.594905, -0.687597, -0.252208, 0.053674, -0.357427, 0.144153, 0.211398, -0.509615, 0.667245, -0.697098, -0.280536, -0.005119, -0.129207, -0.275443, 0.750973, -0.842276, -0.860375, 0.111794, 0.111582, 0.120491, 0.08957, 0.072194, 0.084972, 0.063699, 0.109268, 0.118707, 0.115508, 0.096119, 0.086926, 0.374927, 0.079665, 0.08575, 0.080782, 0.07129, 0.110465, 0.099105]"
CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C1CCOC1=O,"[-0.214339, -0.240479, -0.214339, 1.143303, -0.643037, -0.643037, -0.119624, -0.071487, -0.15883, 0.113616, 0.191881, -0.165986, -0.252576, 0.670727, -0.582191, -0.19578, 0.026, -0.214207, 0.075787, -0.2802, 0.588855, -0.587915, 0.115078, 0.115078, 0.115078, 0.115078, 0.115078, 0.115078, 0.142167, 0.17649, 0.176479, 0.166949, 0.119896, 0.119896, 0.090756, 0.090756]"
CCC12CCC3C4=C(CCC3C1CCC2O)CC(OC)=CC4,"[-0.32272, -0.108244, 0.045103, -0.165326, -0.1534, -0.02964, -0.024042, 0.02356, -0.153165, -0.152521, -0.027349, -0.039487, -0.160154, -0.203192, 0.217772, -0.6473, -0.235114, 0.230751, -0.262324, -0.122914, -0.322742, -0.114861, 0.099976, 0.099976, 0.099976, 0.065673, 0.065673, 0.070009, 0.070009, 0.068778, 0.068778, 0.054445, 0.077466, 0.077466, 0.072737, 0.072737, 0.061399, 0.051969, 0.072748, 0.072748, 0.081569, 0.081569, 0.019203, 0.432221, 0.098974, 0.098974, 0.100034, 0.100034, 0.100034, 0.118865, 0.086634, 0.086634]"
COc1cc(OC)c2nc(C)c(C)c(N)c2c1Cl,"[-0.124486, -0.283807, 0.204513, -0.330706, 0.211179, -0.232601, -0.125955, 0.120047, -0.53852, 0.285544, -0.398381, -0.072964, -0.347493, 0.260677, -0.656119, -0.105839, -0.012204, -0.094392, 0.10241, 0.10241, 0.10241, 0.158956, 0.110217, 0.110217, 0.110217, 0.128699, 0.128699, 0.128699, 0.121325, 0.121325, 0.121325, 0.347297, 0.347297]"
CCC(CC)(C(=O)c1cncnc1)c1ccccc1,"[-0.320748, -0.122972, -0.014733, -0.122972, -0.320748, 0.432256, -0.514636, -0.106654, 0.139954, -0.407598, 0.280071, -0.407598, 0.139954, 0.06744, -0.147119, -0.092207, -0.110135, -0.092207, -0.147119, 0.106106, 0.106106, 0.106106, 0.082281, 0.082281, 0.082281, 0.082281, 0.106106, 0.106106, 0.106106, 0.124261, 0.106776, 0.124261, 0.112106, 0.107499, 0.107507, 0.107499, 0.112106]"
O=C([O-])Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,"[-0.831392, 0.753725, -0.826947, -0.348036, 0.231868, -0.454512, 0.189091, 0.105342, -0.20548, 0.043523, -0.189776, 0.043523, -0.189776, 0.043523, -0.189776, -0.20548, -0.20548, -0.279043, 0.035611, 0.140788, 0.140788, 0.076215, 0.076215, 0.046933, 0.070167, 0.070167, 0.046933, 0.070167, 0.070167, 0.046933, 0.070167, 0.070167, 0.076215, 0.076215, 0.076215, 0.076215, 0.178825]"
Clc1c2nc(N)nc(N)c2c(F)c(C#N)c1N(CC)CC,"[-0.087422, -0.035053, 0.26354, -0.619914, 0.637924, -0.661084, -0.652774, 0.520131, -0.62683, -0.254979, 0.298561, -0.120872, -0.190176, 0.360483, -0.550426, 0.136867, -0.202969, 0.024858, -0.349274, 0.024858, -0.349274, 0.38795, 0.38795, 0.385398, 0.385398, 0.061824, 0.061824, 0.106639, 0.106639, 0.106639, 0.061824, 0.061824, 0.106639, 0.106639, 0.106639]"
NS(=O)(=O)c1cc2c(Cl)c(O)ccc2s1,"[-0.818565, 1.295391, -0.653521, -0.653521, -0.205822, -0.105558, 0.010934, -0.013169, -0.088335, 0.267801, -0.550752, -0.204173, -0.110575, 0.010078, 0.067037, 0.407556, 0.407556, 0.151199, 0.483788, 0.163841, 0.13881]"
O=C([O-])C1CC=CCC1C(O)c1ccc(F)cc1F,"[-0.811772, 0.714006, -0.850789, -0.138627, -0.123542, -0.13123, -0.127359, -0.135271, -0.050558, 0.206038, -0.634355, -0.107342, -0.065717, -0.259947, 0.327315, -0.164351, -0.365002, 0.285794, -0.153134, 0.094186, 0.084714, 0.084714, 0.091974, 0.092857, 0.080467, 0.080467, 0.060894, 0.040793, 0.418981, 0.122825, 0.150596, 0.182375]"