smiles,charges
Fc1cc2c(cc1)O[C@H]([C@H](O)C[NH2+]C[C@H](O)[C@H]1Oc3c(cc(F)cc3)CC1)CC2,"[-0.177419, 0.272469, -0.275751, 0.021387, 0.19119, -0.185933, -0.227331, -0.294746, 0.132462, 0.162403, -0.600151, -0.075864, -0.153012, -0.078172, 0.171836, -0.601991, 0.124949, -0.287684, 0.190005, 0.020124, -0.276671, 0.272144, -0.177121, -0.222353, -0.182794, -0.142864, -0.201748, -0.198737, -0.142648, 0.147878, 0.136591, 0.145671, 0.064429, 0.061567, 0.440762, 0.135406, 0.11634, 0.366338, 0.307194, 0.121372, 0.134856, 0.064454, 0.42761, 0.063759, 0.147909, 0.141311, 0.135956, 0.091332, 0.097522, 0.099436, 0.109029, 0.094599, 0.105212, 0.097416, 0.090073]"
n1cc([C@H]2[N@@H+](C)CCC2)ccc1,"[-0.419439, 0.058677, -0.006459, 0.083368, 0.052161, -0.260056, -0.042758, -0.140665, -0.189442, -0.082072, -0.134141, 0.107836, 0.11232, 0.11065, 0.333693, 0.14149, 0.14917, 0.131239, 0.109089, 0.114849, 0.086631, 0.101004, 0.103291, 0.110756, 0.139829, 0.133449, 0.095532]"
Clc1cc2c(cc1)Oc1c(cccc1)[C@H]1[C@H]2C[N@H+](C)C1,"[-0.152098, 0.145864, -0.20154, -0.007504, 0.198396, -0.176528, -0.148503, -0.26984, 0.200987, -0.01795, -0.138152, -0.108406, -0.085983, -0.202101, -0.03959, -0.038956, -0.071688, 0.053113, -0.243074, -0.073578, 0.147362, 0.145323, 0.136159, 0.123727, 0.108674, 0.111777, 0.140675, 0.092851, 0.09509, 0.132807, 0.118268, 0.342913, 0.150038, 0.13936, 0.137072, 0.131361, 0.123676]"
[NH3+][C@@H](Cc1ccccc1)C,"[-0.487774, 0.251915, -0.243353, 0.108864, -0.159569, -0.098651, -0.112353, -0.094289, -0.159776, -0.401377, 0.397614, 0.409869, 0.391306, 0.068567, 0.105671, 0.103381, 0.11254, 0.107537, 0.106627, 0.105426, 0.110696, 0.12545, 0.125999, 0.125679]"
O(c1c2c(ccc1)cccc2)C[C@@H](O)C[NH2+]C(C)C,"[-0.240141, 0.218459, -0.035492, 0.080371, -0.193199, -0.066817, -0.263121, -0.148422, -0.09818, -0.102652, -0.133728, -0.01486, 0.198084, -0.602225, -0.072672, -0.234364, 0.24486, -0.400493, -0.397336, 0.111815, 0.110623, 0.131732, 0.113656, 0.107127, 0.109277, 0.111137, 0.086078, 0.088358, 0.065137, 0.429153, 0.117979, 0.13112, 0.341439, 0.362684, 0.077678, 0.121948, 0.12923, 0.134458, 0.126722, 0.125302, 0.129276]"
O=c1c(O)c(C)n(C)cc1,"[-0.720956, 0.348024, 0.074303, -0.50956, 0.126617, -0.384331, 0.067361, -0.247411, 0.014405, -0.310166, 0.434419, 0.138601, 0.137984, 0.140013, 0.127168, 0.144462, 0.127721, 0.142783, 0.148562]"
N#Cc1ccc(C(n2ncnc2)c2ccc(C#N)cc2)cc1,"[-0.514738, 0.323926, 0.035697, -0.097575, -0.124106, 0.06621, -0.001738, 0.127922, -0.393974, 0.174797, -0.50569, 0.119482, 0.071594, -0.125372, -0.095615, 0.023222, 0.326863, -0.520662, -0.08333, -0.134423, -0.121908, -0.089495, 0.143565, 0.141387, 0.131749, 0.147682, 0.15938, 0.138081, 0.142, 0.137687, 0.131524, 0.126631, 0.139225]"
FC(F)(F)c1nc2c(c([C@@H](O)[C@@H]3[NH2+]CCCC3)c1)cccc2C(F)(F)F,"[-0.247362, 0.735964, -0.248157, -0.243834, 0.069933, -0.348609, 0.213211, -0.003767, 0.060387, 0.147634, -0.575183, 0.09416, -0.230726, 0.009793, -0.151603, -0.126431, -0.189654, -0.177874, -0.106644, -0.068539, -0.058695, -0.194478, 0.779448, -0.256863, -0.259789, -0.259774, 0.086793, 0.441795, 0.105868, 0.353208, 0.371864, 0.103312, 0.102083, 0.091834, 0.083932, 0.087292, 0.083259, 0.089965, 0.095615, 0.144498, 0.128945, 0.126846, 0.140344]"
S(=O)(=O)(N)c1sc(=NC(=O)C)n(C)n1,"[1.260985, -0.621922, -0.616286, -0.789881, -0.068944, 0.081451, 0.294801, -0.586056, 0.705056, -0.630408, -0.491286, 0.175404, -0.257189, -0.20794, 0.424017, 0.412215, 0.153109, 0.15454, 0.170464, 0.138843, 0.160529, 0.1385]"
[O-]C(=O)[C@@H](c1cc(C(=O)c2ccccc2)ccc1)C,"[-0.861007, 0.710884, -0.804727, -0.105709, 0.099263, -0.159932, -0.030872, 0.437373, -0.567144, -0.042481, -0.095773, -0.095071, -0.07041, -0.095237, -0.102835, -0.116132, -0.082278, -0.122472, -0.334583, 0.087896, 0.119555, 0.111066, 0.115481, 0.110309, 0.115563, 0.114891, 0.114341, 0.112101, 0.113971, 0.109436, 0.105017, 0.109517]"
[N@@H+]([C@@H](Cc1ccccc1)C)(CC#C)C,"[9.6e-05, 0.173661, -0.241412, 0.11447, -0.1612, -0.095539, -0.111911, -0.093702, -0.160631, -0.406833, -0.033573, -0.009504, -0.355779, -0.23999, 0.329767, 0.097079, 0.111756, 0.103458, 0.112941, 0.106508, 0.104971, 0.105189, 0.117051, 0.133718, 0.133561, 0.130317, 0.16466, 0.154308, 0.282435, 0.131685, 0.146372, 0.156072]"
Clc1c(OC)ccc(CNc2nc(N3[C@H](CO)CCC3)ncc2C(=O)NCc2ncccn2)c1,"[-0.104966, 0.057329, 0.197953, -0.182615, -0.125736, -0.218597, -0.115465, 0.060648, -0.000858, -0.357604, 0.431949, -0.545508, 0.488615, -0.172255, 0.08325, 0.059823, -0.506504, -0.169989, -0.136471, -0.003869, -0.470577, 0.153101, -0.312465, 0.538421, -0.52957, -0.409749, -0.058593, 0.38864, -0.38639, 0.147829, -0.212592, 0.148105, -0.372402, -0.182853, 0.090137, 0.089028, 0.109236, 0.109432, 0.105093, 0.076186, 0.062829, 0.287887, 0.061751, 0.037361, 0.078609, 0.338725, 0.0684, 0.082128, 0.081064, 0.070353, 0.066292, 0.066643, 0.074783, 0.266558, 0.086904, 0.109797, 0.080387, 0.116721, 0.081729, 0.121934]"
Clc1c([C@@H](c2ccc(Cl)cc2)C(Cl)Cl)cccc1,"[-0.118968, 0.098637, 0.01831, -0.090356, 0.065387, -0.108308, -0.15635, 0.15241, -0.156441, -0.16391, -0.12257, 0.15611, -0.170181, -0.172626, -0.132041, -0.102156, -0.078977, -0.163504, 0.11564, 0.103136, 0.135264, 0.136425, 0.128828, 0.142887, 0.123815, 0.111492, 0.115901, 0.132144]"
OC(C)C,"[-0.690768, 0.357232, -0.420319, -0.405188, 0.444946, 0.013773, 0.121158, 0.117625, 0.114728, 0.11274, 0.119959, 0.114117]"
S(=O)(=O)(NC[C@H]1[NH2+]C[C@@H](SC2=C(C([O-])=O)N3C(=O)[C@H]([C@H](O)C)[C@H]3[C@H]2C)C1)N,"[1.394572, -0.659813, -0.684898, -0.56142, -0.023151, 0.143591, -0.214347, -0.028748, 0.024856, -0.15955, -0.0865, 0.023316, 0.663563, -0.676105, -0.76929, -0.258573, 0.55788, -0.526742, -0.2469, 0.321689, -0.654441, -0.426842, 0.07632, 0.023297, -0.357706, -0.212878, -0.834822, 0.363638, 0.10113, 0.061533, 0.091838, 0.286153, 0.373245, 0.124731, 0.102724, 0.09749, 0.140325, 0.052142, 0.434926, 0.125808, 0.126546, 0.127489, 0.083831, 0.075281, 0.106404, 0.119353, 0.115839, 0.113179, 0.111215, 0.406492, 0.412331]"
O=C(Nc1cc(C(=O)C)c(OC[C@@H](O)C[NH2+]C(C)C)cc1)CCC,"[-0.654553, 0.604794, -0.427329, 0.240948, -0.210231, -0.1321, 0.589657, -0.566077, -0.486265, 0.207066, -0.28134, -0.014553, 0.199123, -0.604629, -0.076952, -0.215113, 0.245164, -0.401596, -0.408214, -0.187467, -0.172183, -0.28217, -0.056574, -0.322106, 0.364215, 0.154324, 0.147285, 0.166605, 0.169925, 0.092305, 0.079343, 0.069533, 0.426347, 0.117627, 0.123816, 0.33742, 0.363827, 0.077358, 0.133091, 0.12938, 0.121719, 0.124761, 0.128428, 0.135967, 0.144421, 0.127603, 0.110377, 0.117873, 0.073134, 0.07228, 0.101626, 0.101502, 0.100604]"
OC[C@@H]1C=C[C@H](n2c3nc(N)nc(NC4CC4)c3nc2)C1,"[-0.644277, 0.101374, -0.001485, -0.110086, -0.185163, 0.150606, -0.104246, 0.3007, -0.661792, 0.62683, -0.71897, -0.682575, 0.397593, -0.367033, 0.143137, -0.256457, -0.269042, -0.059178, -0.469644, 0.117428, -0.213853, 0.434877, 0.047956, 0.063553, 0.074537, 0.112632, 0.130288, 0.071006, 0.375536, 0.38627, 0.33605, 0.065233, 0.128177, 0.118468, 0.116186, 0.123475, 0.128773, 0.09768, 0.095436]"
O=C(Oc1c[n+](C)ccc1)N(C)C,"[-0.641413, 0.673713, -0.278735, 0.247915, -0.076189, 0.206732, -0.279405, 0.009995, -0.098074, -0.105364, -0.11983, -0.224119, -0.216168, 0.18408, 0.159153, 0.150826, 0.161593, 0.178519, 0.168854, 0.181951, 0.112268, 0.124553, 0.123106, 0.119421, 0.122895, 0.113725]"
O1[C@@H](c2ccccc2)[C@@H](C)[N@@H+](C)CC1,"[-0.329239, 0.102229, 0.03973, -0.152618, -0.09264, -0.106161, -0.097284, -0.13854, 0.109476, -0.389893, 0.00784, -0.242871, -0.092724, 0.045677, 0.067521, 0.121435, 0.106081, 0.106974, 0.109463, 0.105958, 0.112221, 0.125623, 0.12795, 0.135855, 0.344545, 0.144167, 0.143238, 0.148671, 0.131082, 0.142365, 0.067398, 0.096471]"
[O-]C(=O)CCC(=O)C[NH3+],"[-0.843247, 0.720705, -0.81724, -0.259581, -0.242337, 0.519736, -0.527865, -0.090246, -0.419587, 0.130708, 0.106082, 0.123352, 0.116837, 0.144674, 0.135037, 0.402919, 0.391089, 0.408966]"
O(c1c(C)cccc1)[C@@H](c1ccccc1)CC[NH2+]C,"[-0.299799, 0.187589, 0.062712, -0.357494, -0.154012, -0.127223, -0.093736, -0.218889, 0.16168, 0.028287, -0.122414, -0.096095, -0.104389, -0.095829, -0.149218, -0.229743, -0.001774, -0.154083, -0.207836, 0.117916, 0.113382, 0.116711, 0.111396, 0.105833, 0.108388, 0.1295, 0.062479, 0.108915, 0.107875, 0.10442, 0.10701, 0.114076, 0.102841, 0.113441, 0.099492, 0.10445, 0.383986, 0.362641, 0.13171, 0.133081, 0.132727]"
[O-][N+](=O)c1ccc(-c2oc(C=NN3C(=O)NC(=O)C3)cc2)cc1,"[-0.447945, 0.597062, -0.445665, 0.04422, -0.111322, -0.11518, 0.051744, 0.176662, -0.188649, 0.196984, -0.020087, -0.227456, -0.035335, 0.645127, -0.634791, -0.500451, 0.636502, -0.600171, -0.23158, -0.20613, -0.20322, -0.11497, -0.108216, 0.14179, 0.1423, 0.151036, 0.433463, 0.184562, 0.172957, 0.161412, 0.176197, 0.136085, 0.143067]"
O=C(O[C@@]1(C(=O)C)[C@]2(C)[C@H]([C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC2)CC1)C,"[-0.605475, 0.717053, -0.309037, 0.130181, 0.49745, -0.54935, -0.487454, 0.101847, -0.384501, -0.038788, -0.044512, -0.042217, -0.190403, 0.163978, -0.327752, 0.535196, -0.652817, -0.254765, -0.1671, 0.107131, -0.379792, -0.046589, -0.149852, -0.179209, -0.155887, -0.205299, -0.512899, 0.171442, 0.172765, 0.144355, 0.124716, 0.12327, 0.121772, 0.068386, 0.084753, 0.110616, 0.120377, 0.13583, 0.122136, 0.116475, 0.089658, 0.086679, 0.118236, 0.120196, 0.117375, 0.062039, 0.076373, 0.084852, 0.084729, 0.082405, 0.086478, 0.086086, 0.095445, 0.105833, 0.182477, 0.166229, 0.168877]"
O=C1c2c(O)c3c(c(O)c2C(=O)c2c1cccc2)C[C@@](O)(C(=O)C)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])C1,"[-0.51845, 0.417974, -0.193767, 0.299561, -0.459028, -0.08316, 0.027287, 0.284182, -0.483201, -0.183284, 0.417153, -0.510538, -0.043885, -0.041924, -0.086823, -0.064057, -0.071232, -0.086349, -0.245873, 0.244731, -0.634348, 0.500624, -0.515733, -0.477752, -0.265847, 0.193432, -0.370845, 0.373769, -0.375423, 0.200703, -0.409272, 0.136106, -0.592821, 0.154513, -0.463827, -0.297093, 0.412839, 0.412983, 0.114444, 0.120481, 0.124914, 0.115377, 0.119489, 0.132561, 0.448788, 0.14686, 0.16254, 0.171906, 0.106959, 0.114449, 0.056483, 0.023838, 0.053476, 0.129638, 0.115787, 0.123239, 0.050946, 0.434453, 0.090116, 0.397952, 0.398431, 0.398475, 0.133088, 0.113987]"
O=C(c1ccccc1)c1ccccc1,"[-0.568536, 0.436575, -0.042102, -0.099498, -0.097248, -0.072198, -0.096922, -0.099171, -0.041806, -0.099678, -0.09745, -0.073749, -0.095245, -0.097522, 0.111892, 0.116446, 0.113757, 0.116224, 0.114404, 0.112175, 0.116511, 0.114535, 0.113963, 0.114646]"
O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1,"[-0.661444, 0.241068, -0.069486, 0.101008, -0.362044, -0.367976, -0.154689, -0.160683, 0.087115, -0.365101, -0.244033, 0.42519, 0.026185, 0.05735, 0.035151, 0.10156, 0.097361, 0.104228, 0.103019, 0.100182, 0.101846, 0.073637, 0.072376, 0.073195, 0.070832, 0.045973, 0.098836, 0.103104, 0.100927, 0.081235, 0.084078]"
Clc1ccc(Cc2nn([C@H]3CC[N@H+](C)CCC3)c(=O)c3c2cccc3)cc1,"[-0.157376, 0.148257, -0.157477, -0.131674, 0.10322, -0.239338, 0.189534, -0.323844, 0.020144, 0.104538, -0.208359, -0.030212, 0.024791, -0.246725, -0.034389, -0.14267, -0.189645, 0.44762, -0.622179, -0.067603, 0.016341, -0.112823, -0.066847, -0.078406, -0.088202, -0.124186, -0.157151, 0.133651, 0.124795, 0.114388, 0.118166, 0.079844, 0.108612, 0.111718, 0.118868, 0.113333, 0.344103, 0.140179, 0.144614, 0.139767, 0.110237, 0.106048, 0.098061, 0.103744, 0.091852, 0.092525, 0.11687, 0.123695, 0.123143, 0.115594, 0.116802, 0.134051]"
S(=O)(=O)(c1ccc(F)cc1)C[C@@](O)(C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1)C,"[1.139828, -0.652849, -0.625332, -0.148275, -0.037601, -0.217242, 0.334691, -0.157675, -0.221154, -0.03913, -0.426019, 0.316891, -0.613237, 0.521746, -0.565567, -0.387367, 0.286674, -0.18203, -0.125429, 0.763695, -0.240217, -0.251366, -0.252656, 0.015856, 0.30563, -0.495292, -0.071945, -0.173265, -0.440136, 0.140383, 0.166793, 0.170942, 0.14128, 0.188064, 0.175867, 0.409969, 0.350393, 0.178705, 0.155413, 0.143296, 0.139278, 0.139948, 0.138442]"
O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c1cccc2,"[-0.614565, 0.611626, -0.359497, 0.240533, -0.147031, 0.256784, -0.348433, 0.365038, -0.552361, -0.269706, -0.062333, -0.216116, 0.257542, -0.147331, -0.061235, -0.270193, 0.366032, -0.552492, -0.350763, 0.014542, -0.123757, -0.059203, -0.099552, -0.050972, -0.117639, 0.16248, 0.465388, 0.148283, 0.117677, 0.117325, 0.148242, 0.465651, 0.163227, 0.126106, 0.1232, 0.122789, 0.130718]"
FC(F)(F)c1cc(CCC[NH2+][C@@H](c2c3c(ccc2)cccc3)C)ccc1,"[-0.258842, 0.766631, -0.254098, -0.264178, -0.132541, -0.153749, 0.12129, -0.162949, -0.1596, 0.00023, -0.242292, 0.148673, -0.025864, 0.025218, 0.065521, -0.140668, -0.097357, -0.122449, -0.143779, -0.095375, -0.088056, -0.154708, -0.38943, -0.143437, -0.080961, -0.106519, 0.126748, 0.096398, 0.095299, 0.098185, 0.09726, 0.10755, 0.11174, 0.341219, 0.361282, 0.100913, 0.117694, 0.113064, 0.116839, 0.115361, 0.108418, 0.110796, 0.115955, 0.137427, 0.135135, 0.126708, 0.115793, 0.117018, 0.122487]"
Clc1c(C(F)(F)F)cc(NC(=O)Nc2ccc(Oc3cc(C(=O)NC)ncc3)cc2)cc1,"[-0.12266, 0.125438, -0.176035, 0.772392, -0.260039, -0.260252, -0.242608, -0.187556, 0.259782, -0.456184, 0.700548, -0.654414, -0.466144, 0.23864, -0.180573, -0.186175, 0.226003, -0.24825, 0.331585, -0.277907, 0.147816, 0.521926, -0.685614, -0.333904, -0.15537, -0.458277, 0.145607, -0.272488, -0.186038, -0.177712, -0.164003, -0.132831, 0.16409, 0.369476, 0.364154, 0.143155, 0.139873, 0.168884, 0.353496, 0.099968, 0.113748, 0.104261, 0.101594, 0.147551, 0.144267, 0.127254, 0.131895, 0.141629]"
O([C@@H](c1c(C)cccc1)c1ccccc1)CC[NH+](C)C,"[-0.312666, 0.124136, -0.024052, 0.118749, -0.3741, -0.167051, -0.103003, -0.111818, -0.141057, 0.027343, -0.144371, -0.086757, -0.102109, -0.091332, -0.126812, 0.044854, -0.07718, 0.077091, -0.236499, -0.244355, 0.062433, 0.124626, 0.119703, 0.113236, 0.109273, 0.103003, 0.107629, 0.104143, 0.114871, 0.108053, 0.108039, 0.108753, 0.110635, 0.090388, 0.080164, 0.119002, 0.098709, 0.343437, 0.143691, 0.14104, 0.141195, 0.14574, 0.112085, 0.141145]"
O1[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(C)[C@@H]([NH2+]C)[C@@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])CC[C@@H]1[C@H]([NH2+]C)C,"[-0.372899, 0.2905, -0.348582, 0.064356, 0.12201, -0.434961, 0.048975, -0.298419, 0.300774, -0.355876, -0.030433, 0.296901, -0.546394, -0.463022, -0.008534, -0.138957, -0.219882, 0.093837, -0.500852, 0.132233, -0.431522, -0.272418, 0.140637, -0.440125, 0.098187, -0.432473, -0.194771, -0.205858, 0.124719, 0.118715, -0.155216, -0.218144, -0.420918, 0.08525, 0.098298, 0.094332, 0.350388, 0.058671, 0.06572, 0.096057, 0.07989, 0.411049, 0.169273, 0.173296, 0.145421, 0.082257, 0.343069, 0.311226, 0.15459, 0.172986, 0.156558, 0.096877, 0.336199, 0.110306, 0.384182, 0.380345, 0.381976, 0.127795, 0.143768, 0.080331, 0.372742, 0.333026, 0.372779, 0.114744, 0.377508, 0.359053, 0.342276, 0.14828, 0.15791, 0.099698, 0.138812, 0.061522, 0.060766, 0.328473, 0.335716, 0.163843, 0.14349, 0.190187, 0.120371, 0.170348, 0.176763]"
[O-]C(=O)C[NH3+],"[-0.823897, 0.709778, -0.789436, -0.120474, -0.421334, 0.133812, 0.133029, 0.397294, 0.409823, 0.371405]"
O=C(N(c1ccccc1)[C@H]1CC[N@H+](CCc2ccccc2)CC1)CC,"[-0.691243, 0.56212, -0.238657, 0.16423, -0.1663, -0.08107, -0.098449, -0.080622, -0.168861, 0.132936, -0.215361, -0.029313, -0.01457, -0.038224, -0.204807, 0.107107, -0.158087, -0.094909, -0.112398, -0.095909, -0.158348, -0.033695, -0.211818, -0.213767, -0.301135, 0.1308, 0.112778, 0.112083, 0.11321, 0.132019, 0.07108, 0.116636, 0.100626, 0.116228, 0.123553, 0.335815, 0.11464, 0.104703, 0.113065, 0.100025, 0.113714, 0.105037, 0.106613, 0.105681, 0.110887, 0.128042, 0.116399, 0.114767, 0.101474, 0.113813, 0.101816, 0.107265, 0.101925, 0.116451]"
O=C1NC(=O)C[NH+]([C@H](C[NH+]2CC(=O)NC(=O)C2)C)C1,"[-0.577793, 0.623327, -0.479503, 0.628883, -0.57679, -0.222073, 0.006354, 0.13683, -0.121464, 0.044997, -0.225327, 0.624596, -0.578922, -0.470472, 0.6276, -0.577, -0.227572, -0.427063, -0.223226, 0.417474, 0.198526, 0.187772, 0.342201, 0.134543, 0.165814, 0.158453, 0.343438, 0.201281, 0.207934, 0.406633, 0.207019, 0.186387, 0.150703, 0.15927, 0.148924, 0.202582, 0.195663]"
O=C(O[C@@]1(C(=O)C)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)CC4)[C@@H](C)C3)CC2)CC1)C,"[-0.607021, 0.715448, -0.30986, 0.130222, 0.498086, -0.553388, -0.488233, 0.104777, -0.381771, -0.043843, -0.036606, -0.049743, 0.103201, -0.38009, 0.139183, -0.330717, 0.545116, -0.642921, -0.258991, -0.162916, 0.029638, -0.359885, -0.183477, -0.145672, -0.179767, -0.149733, -0.208644, -0.509851, 0.166531, 0.148288, 0.174326, 0.123456, 0.119595, 0.121002, 0.064782, 0.061796, 0.058383, 0.117053, 0.120933, 0.112464, 0.127656, 0.124297, 0.112657, 0.089825, 0.084501, 0.081608, 0.107045, 0.114201, 0.110356, 0.085612, 0.085482, 0.076047, 0.081131, 0.080226, 0.08393, 0.085019, 0.083844, 0.093936, 0.106602, 0.179492, 0.158614, 0.176769]"
ClCC[NH+](CCCl)C,"[-0.182952, -0.065837, -0.058291, 0.040621, -0.054728, -0.068062, -0.182634, -0.255335, 0.13533, 0.125796, 0.123426, 0.1324, 0.335787, 0.12105, 0.131627, 0.13594, 0.126803, 0.149369, 0.150201, 0.159487]"
O=C(O[C@@H]1C[N+](C)(C)CC1)[C@@](O)(c1ccccc1)C1CCCC1,"[-0.540294, 0.553841, -0.318268, 0.207249, -0.133343, 0.23887, -0.279337, -0.280126, -0.046167, -0.219246, 0.148452, -0.580953, 0.010934, -0.139275, -0.08165, -0.097531, -0.087332, -0.12405, -0.024876, -0.154931, -0.112821, -0.11231, -0.143071, 0.087153, 0.153673, 0.155045, 0.149794, 0.150935, 0.152234, 0.109348, 0.153574, 0.14855, 0.125698, 0.119368, 0.113394, 0.121649, 0.415674, 0.111563, 0.109342, 0.107874, 0.110051, 0.115067, 0.0695, 0.072012, 0.071115, 0.064063, 0.064303, 0.064141, 0.061966, 0.070612, 0.068533]"
O=C(NO)C,"[-0.699711, 0.641893, -0.260104, -0.458446, -0.489199, 0.34637, 0.434107, 0.163477, 0.157764, 0.163849]"
O=C(OC)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,"[-0.498198, 0.602849, -0.262845, -0.118158, -0.267985, -0.156102, 0.091235, -0.110017, -0.199133, 0.244649, -0.250512, -0.014066, 0.185633, -0.547333, -0.074781, -0.220149, 0.233951, -0.408499, -0.405986, -0.236729, -0.11012, 0.100002, 0.102997, 0.099863, 0.111777, 0.115006, 0.093151, 0.093873, 0.108577, 0.120554, 0.086652, 0.07037, 0.052873, 0.396898, 0.111951, 0.119801, 0.309699, 0.303859, 0.069887, 0.130562, 0.160558, 0.132708, 0.163432, 0.125591, 0.131918, 0.100856, 0.108883]"
Clc1c(NC2=NCCN2)c(Cl)ccc1,"[-0.109774, 0.084432, 0.111162, -0.443111, 0.524844, -0.662366, 0.024193, 0.012378, -0.501052, 0.076346, -0.100125, -0.158225, -0.059674, -0.158004, 0.351772, 0.067122, 0.071066, 0.065551, 0.065731, 0.341051, 0.136544, 0.123893, 0.136249]"
O=C1c2c(cc(OC)c(OC)c2)C[C@@H]1C[C@@H]1CC[N@@H+](Cc2ccccc2)CC1,"[-0.598225, 0.454987, -0.118758, 0.122605, -0.271635, 0.199173, -0.203193, -0.124166, 0.133626, -0.197375, -0.133691, -0.199873, -0.201817, -0.09043, -0.175589, 0.026578, -0.185095, -0.04157, -0.010681, -0.093944, 0.062012, -0.145751, -0.094645, -0.095851, -0.092604, -0.150054, -0.038593, -0.189485, 0.148921, 0.101995, 0.098237, 0.101911, 0.11394, 0.1028, 0.103956, 0.132652, 0.104259, 0.105895, 0.099159, 0.076169, 0.084253, 0.059295, 0.09953, 0.104388, 0.1006, 0.123168, 0.316176, 0.133851, 0.123217, 0.11992, 0.110983, 0.110103, 0.110956, 0.128896, 0.117948, 0.116195, 0.102596, 0.102074]"
O=C(OC)[C@H](c1ccccc1)[C@H]1[NH2+]CCCC1,"[-0.560995, 0.611159, -0.23738, -0.132828, -0.235967, 0.085662, -0.150473, -0.094191, -0.107901, -0.097238, -0.152043, 0.142888, -0.220483, 0.011356, -0.156126, -0.120949, -0.194036, 0.114007, 0.111792, 0.122548, 0.173037, 0.114049, 0.107974, 0.10899, 0.108537, 0.12562, 0.105462, 0.326222, 0.367018, 0.095708, 0.102846, 0.088272, 0.095812, 0.077962, 0.078467, 0.08701, 0.098211]"
O=C(OC(C)C)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1c2nonc2ccc1,"[-0.64623, 0.596346, -0.290024, 0.300534, -0.400417, -0.406574, -0.288053, 0.325716, -0.416292, -0.356381, 0.285308, -0.408764, -0.272839, 0.623436, -0.617443, -0.254743, -0.131976, 0.01519, 0.022574, 0.093637, -0.251021, 0.098667, -0.264985, 0.15512, -0.145617, -0.048049, -0.106034, 0.04027, 0.118192, 0.122002, 0.120855, 0.122139, 0.125338, 0.116933, 0.142158, 0.135495, 0.141696, 0.368462, 0.143687, 0.135716, 0.139552, 0.122281, 0.110437, 0.112515, 0.068716, 0.143232, 0.128178, 0.131061]"
Clc1c([C@H](c2ccc(Cl)cc2)C(Cl)Cl)cccc1,"[-0.106764, 0.100188, 0.018446, -0.091602, 0.068884, -0.115019, -0.156621, 0.153379, -0.15839, -0.157441, -0.121502, 0.160024, -0.178339, -0.1724, -0.127107, -0.102042, -0.077116, -0.161571, 0.112077, 0.104272, 0.136086, 0.13746, 0.113411, 0.132723, 0.126306, 0.114889, 0.117258, 0.130512]"
Clc1cc(N2CC[NH+](CCCn3nc4n(c3=O)cccc4)CC2)ccc1,"[-0.15817, 0.179099, -0.290779, 0.209081, -0.172846, -0.058267, -0.071865, -0.009237, -0.038041, -0.17804, -0.026313, -0.030052, -0.477576, 0.314621, -0.138992, 0.548883, -0.636939, 0.048576, -0.167702, -0.029438, -0.19335, -0.064465, -0.062069, -0.231728, -0.051029, -0.218505, 0.145316, 0.084215, 0.125175, 0.129007, 0.132607, 0.332912, 0.117109, 0.124605, 0.095888, 0.110313, 0.107123, 0.101046, 0.139204, 0.143862, 0.134592, 0.155499, 0.126591, 0.125906, 0.085544, 0.121148, 0.12688, 0.112938, 0.127664]"
S=c1n(C)cc[nH]1,"[-0.836027, 0.3527, 0.029763, -0.210529, -0.131967, -0.045191, -0.254487, 0.133537, 0.126426, 0.117852, 0.1699, 0.158771, 0.389251]"
Clc1cc2c(cc1)Sc1c(cccc1)N2CCC[N@H+]1CC[N@H+](CCO)CC1,"[-0.147708, 0.162011, -0.250364, 0.164244, -0.030578, -0.104541, -0.176179, -0.055524, -0.022189, 0.136216, -0.181721, -0.092725, -0.110739, -0.13071, -0.199161, -0.02765, -0.190513, -0.032948, -0.007437, -0.080139, -0.084651, -0.002706, -0.099882, 0.1079, -0.627192, -0.084507, -0.080256, 0.15556, 0.131909, 0.135785, 0.132095, 0.110459, 0.113151, 0.124068, 0.08728, 0.096194, 0.099408, 0.104282, 0.130669, 0.108821, 0.332887, 0.149169, 0.148081, 0.153015, 0.151681, 0.331746, 0.139681, 0.116088, 0.062906, 0.083393, 0.443097, 0.151196, 0.155832, 0.147548, 0.153648]"
O=C(O[C@H]1C[N+](C)(C)CC1)[C@](O)(c1ccccc1)C1CCCC1,"[-0.552334, 0.557976, -0.322788, 0.204283, -0.136886, 0.239632, -0.274447, -0.282201, -0.058259, -0.215707, 0.156583, -0.58265, 0.038361, -0.127244, -0.09409, -0.102722, -0.102508, -0.124126, -0.045047, -0.143257, -0.120691, -0.114169, -0.149869, 0.085876, 0.155223, 0.152499, 0.139774, 0.150294, 0.157744, 0.149732, 0.153219, 0.149221, 0.124849, 0.130955, 0.120084, 0.118952, 0.408586, 0.103165, 0.105092, 0.104625, 0.108991, 0.107395, 0.071223, 0.077984, 0.073384, 0.067219, 0.057336, 0.065574, 0.063473, 0.080307, 0.069384]"
OCC([NH3+])(CO)CO,"[-0.595698, 0.047637, 0.201865, -0.491207, 0.048491, -0.594263, 0.038497, -0.604627, 0.442277, 0.06695, 0.064036, 0.400284, 0.401622, 0.400497, 0.069493, 0.067992, 0.441259, 0.069071, 0.071862, 0.45396]"
Oc1c(O)ccc([C@H](O)C[NH2+]C(C)C)c1,"[-0.558443, 0.217476, 0.210587, -0.567095, -0.231517, -0.151961, 0.015819, 0.208524, -0.606479, -0.077166, -0.213064, 0.243002, -0.397836, -0.399497, -0.285412, 0.471182, 0.478976, 0.139267, 0.105179, 0.051789, 0.43846, 0.111179, 0.120137, 0.333477, 0.357045, 0.076146, 0.129591, 0.13227, 0.120534, 0.129841, 0.125099, 0.125805, 0.147085]"
Clc1c(C(=NOCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.098209, 0.133709, -0.053597, 0.179054, -0.253154, -0.115552, 0.007119, 0.003855, 0.124718, -0.106415, -0.230004, 0.169316, -0.133743, -0.16443, -0.096805, -0.105236, 0.042144, 0.093695, -0.544953, -0.031197, -0.119099, -0.082289, -0.164182, 0.177276, -0.129508, -0.222803, 0.093565, 0.075977, 0.160181, 0.139719, 0.125446, 0.141537, 0.119643, 0.145469, 0.128228, 0.140963, 0.143762, 0.141792, 0.164006]"
[O-]C(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)C,"[-0.845344, 0.751989, -0.860533, -0.275899, -0.153828, 0.141665, -0.221302, -0.138367, -0.134291, 0.189815, -0.254709, -0.127856, -0.00224, -0.358529, 0.03345, -0.262266, 0.313816, -0.503186, 0.628699, -0.647364, -0.325158, 0.02765, -0.366971, 0.109938, 0.098521, 0.07934, 0.085985, 0.096511, 0.095224, 0.102051, 0.099747, 0.114807, 0.099682, 0.122042, 0.126855, 0.123495, 0.449614, 0.112916, 0.115104, 0.120817, 0.118745, 0.119363]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@H]([C@H]([N@@H+](C)CC3)C4)CC1,"[-0.55008, 0.506695, 0.039494, -0.294052, 0.102068, 0.22616, -0.550529, -0.232846, -0.150094, 0.060101, -0.122459, 0.057551, -0.074561, 0.096505, -0.001111, -0.248258, -0.025066, -0.210889, -0.226932, -0.135076, -0.259593, 0.134676, 0.469921, 0.143518, 0.114952, 0.098038, 0.103615, 0.339563, 0.152064, 0.143028, 0.143035, 0.104803, 0.124632, 0.114982, 0.112255, 0.11932, 0.120007, 0.087756, 0.10247, 0.121183, 0.143151]"
O[C@H]1[C@H](O)[C@@H](O)C[N@@H+](CCCC)[C@@H]1CO,"[-0.622342, 0.137391, 0.118606, -0.622006, 0.177048, -0.620127, -0.104801, -0.026319, -0.045054, -0.161267, -0.065278, -0.327493, -0.000279, 0.053998, -0.557111, 0.38882, 0.063889, 0.062712, 0.443477, 0.067669, 0.4384, 0.138047, 0.122839, 0.332934, 0.122202, 0.106131, 0.088325, 0.094846, 0.06931, 0.069565, 0.100265, 0.099979, 0.099629, 0.124803, 0.072267, 0.101393, 0.457533]"
[O-]C(=O)c1cc2c(cc(-c3cc([C@]45C[C@@H]6C[C@H](C4)C[C@H](C5)C6)c(OC)cc3)cc2)cc1,"[-0.826116, 0.693087, -0.833495, -0.06959, -0.138963, 0.056299, 0.076381, -0.20306, 0.075868, 0.03077, -0.183692, -0.042009, 0.135999, -0.216256, 0.047749, -0.189249, 0.048371, -0.217577, -0.194993, 0.047267, -0.208206, -0.196726, 0.210852, -0.178435, -0.136701, -0.238603, -0.129789, -0.142745, -0.135402, -0.149125, -0.102771, 0.111048, 0.115976, 0.101644, 0.078323, 0.070143, 0.042474, 0.067287, 0.071524, 0.042391, 0.077283, 0.071683, 0.067473, 0.070115, 0.045051, 0.076984, 0.075907, 0.067695, 0.070996, 0.098828, 0.110144, 0.098999, 0.120399, 0.111702, 0.111566, 0.116121, 0.115717, 0.103389]"
O=c1n(C)nnc2n1cnc2C(=O)N,"[-0.543608, 0.582572, 0.031226, -0.259458, -0.025689, -0.247562, 0.211321, -0.147253, 0.174583, -0.376801, -0.023145, 0.621285, -0.722487, -0.658655, 0.144842, 0.149543, 0.144864, 0.169622, 0.401455, 0.373344]"
O(c1c(O)ccc(CC=C)c1)C,"[-0.240631, 0.149595, 0.213614, -0.565917, -0.232351, -0.173772, 0.101095, -0.169498, -0.018309, -0.374979, -0.286358, -0.12415, 0.466611, 0.140028, 0.109743, 0.096671, 0.09506, 0.089845, 0.140271, 0.133895, 0.129572, 0.103552, 0.112604, 0.103811]"
OCC[N+](C)(C)C,"[-0.624915, 0.103523, -0.113113, 0.270366, -0.280461, -0.278926, -0.282674, 0.451648, 0.065019, 0.067416, 0.121488, 0.121127, 0.152873, 0.154302, 0.152101, 0.155083, 0.151438, 0.15208, 0.151385, 0.155656, 0.154586]"
O=C1N(CC)C(=O)[C@H](c2ccccc2)N1,"[-0.672889, 0.661585, -0.249853, 0.052987, -0.357085, 0.513361, -0.580879, 0.018444, 0.054508, -0.141982, -0.091495, -0.102333, -0.089385, -0.152118, -0.469259, 0.0871, 0.089794, 0.124854, 0.115699, 0.1148, 0.123411, 0.114837, 0.111291, 0.10858, 0.111457, 0.116776, 0.387795]"
Clc1cc2c(cc1)-n1c(C)ncc1CN=C2c1c(F)cccc1,"[-0.128285, 0.157307, -0.169125, -0.034986, 0.152852, -0.142402, -0.127027, -0.113743, 0.375894, -0.434128, -0.569161, -0.08901, 0.082329, -0.03239, -0.418914, 0.246507, -0.114692, 0.270141, -0.158766, -0.230467, -0.053078, -0.116347, -0.095857, 0.144909, 0.150043, 0.149188, 0.152345, 0.147254, 0.148022, 0.138148, 0.097903, 0.108176, 0.152792, 0.11456, 0.115256, 0.124752]"
O=c1[nH]cnc2n([C@@H]3O[C@H](CO)CC3)cnc12,"[-0.681925, 0.53863, -0.360131, 0.285397, -0.495583, 0.27384, -0.127645, 0.314402, -0.369955, 0.195828, 0.058333, -0.628111, -0.185621, -0.214705, 0.165751, -0.47416, -0.065186, 0.404382, 0.133637, 0.066407, 0.048199, 0.059247, 0.061707, 0.44309, 0.092548, 0.104472, 0.1101, 0.114046, 0.133006]"
[O-]C(=O)C(CCC)CCC,"[-0.868652, 0.713935, -0.835435, -0.120204, -0.135133, -0.070721, -0.328241, -0.137696, -0.071103, -0.326639, 0.067989, 0.069733, 0.069578, 0.064977, 0.066342, 0.099223, 0.097453, 0.094421, 0.067568, 0.069968, 0.063914, 0.059506, 0.097406, 0.097588, 0.094222]"
s1c(CC[N@@H+]([C@@H]2Cc3c(c(O)ccc3)CC2)CCC)ccc1,"[0.034324, 0.043609, -0.189224, -0.042621, -0.049361, 0.115154, -0.219193, 0.080329, -0.073151, 0.279305, -0.563814, -0.269577, -0.080419, -0.207282, -0.130729, -0.186436, -0.046806, -0.106383, -0.317574, -0.191252, -0.114723, -0.205415, 0.128344, 0.108796, 0.108987, 0.114454, 0.331498, 0.098008, 0.108894, 0.114586, 0.472404, 0.136474, 0.107295, 0.109327, 0.085523, 0.086914, 0.104121, 0.097516, 0.107382, 0.108988, 0.086456, 0.084064, 0.110403, 0.104882, 0.105982, 0.134249, 0.12539, 0.160302]"
Clc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)C3)cnc2c(N)n1,"[-0.136118, 0.479799, -0.557488, 0.29183, -0.111569, 0.311268, -0.358363, 0.100264, 0.06407, -0.619671, 0.225297, -0.652258, -0.296773, 0.152996, -0.471348, -0.048282, 0.466963, -0.623185, -0.595871, 0.053017, 0.069631, 0.068243, 0.062449, 0.441091, 0.047105, 0.450842, 0.128314, 0.128239, 0.140781, 0.397724, 0.391006]"
Oc1cc([N+](CC)(C)C)ccc1,"[-0.554183, 0.361861, -0.309598, 0.153092, 0.191552, -0.012682, -0.358396, -0.277471, -0.274816, -0.225239, -0.043083, -0.246903, 0.465404, 0.168802, 0.118347, 0.119159, 0.122052, 0.121495, 0.137205, 0.154074, 0.161897, 0.151681, 0.157087, 0.153083, 0.154688, 0.140355, 0.120591, 0.149944]"
Clc1c(Cl)cccc1[C@@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC,"[-0.0642, 0.025871, 0.09603, -0.119916, -0.15239, -0.071087, -0.125965, 0.027402, 0.013574, -0.292173, 0.605082, -0.644137, -0.281265, 0.124577, -0.373294, 0.321263, -0.416238, -0.341045, 0.279131, -0.406133, -0.272328, 0.622985, -0.624932, -0.258436, -0.121798, 0.143044, 0.118092, 0.111117, 0.062182, 0.072026, 0.063, 0.117046, 0.12231, 0.117597, 0.138633, 0.139647, 0.140729, 0.353303, 0.138423, 0.136792, 0.144513, 0.123289, 0.111215, 0.096464]"
ClCOC(=O)[C@]1(O)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@@H](O)C2)CC1,"[-0.223686, 0.130086, -0.25754, 0.575678, -0.554995, 0.175369, -0.62469, 0.099706, -0.391864, -0.048038, -0.0346, -0.121256, 0.112858, -0.380498, 0.1579, -0.324053, 0.516757, -0.655948, -0.250759, -0.032284, -0.179421, -0.142709, 0.249435, -0.589102, -0.265718, -0.151545, -0.21409, 0.146961, 0.119248, 0.441763, 0.126665, 0.121269, 0.127537, 0.072584, 0.070338, 0.078395, 0.124046, 0.118957, 0.12164, 0.137444, 0.136783, 0.116466, 0.09895, 0.103414, 0.084002, 0.088965, 0.045327, 0.378855, 0.093408, 0.094841, 0.085159, 0.084575, 0.107496, 0.09992]"
[O-]C(=O)c1ccc(C(c2c(C)cc3c(c2)C(C)(C)CCC3(C)C)=C)cc1,"[-0.830489, 0.713802, -0.829379, -0.059948, -0.120796, -0.127981, 0.059737, 0.095739, -0.008729, 0.109119, -0.364954, -0.212645, 0.013482, 0.001598, -0.186849, 0.195017, -0.385079, -0.378443, -0.175569, -0.176818, 0.195313, -0.379101, -0.384559, -0.376316, -0.136024, -0.118021, 0.116264, 0.108795, 0.11037, 0.112457, 0.11881, 0.104569, 0.100424, 0.106552, 0.10962, 0.10696, 0.105522, 0.10889, 0.107087, 0.077464, 0.074543, 0.07455, 0.077642, 0.107439, 0.107263, 0.10467, 0.105816, 0.109921, 0.105515, 0.142262, 0.136372, 0.111366, 0.116752]"
Fc1c(N2C[C@H]3[NH2+]CCC[C@H]3C2)c(OC)c2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.137529, 0.200825, 0.009537, -0.091056, -0.097792, 0.10569, -0.222831, -0.008081, -0.158163, -0.157656, -0.044639, -0.056986, 0.074838, -0.219872, -0.138698, 0.06161, -0.025444, 0.081043, -0.249382, -0.264063, 0.044991, -0.279272, 0.736331, -0.825677, -0.826151, 0.408969, -0.675363, -0.099468, -0.2343, 0.098071, 0.089411, 0.103885, 0.371188, 0.385355, 0.106434, 0.104983, 0.098688, 0.092433, 0.082661, 0.089946, 0.084605, 0.082702, 0.076921, 0.116799, 0.099803, 0.09833, 0.097807, 0.128468, 0.122609, 0.130551, 0.140388, 0.141254, 0.145296]"
O(c1c(OC)cccc1)C[C@H](O)CO,"[-0.288802, 0.138588, 0.152441, -0.206284, -0.129396, -0.226635, -0.096157, -0.11889, -0.196569, 0.007046, 0.175381, -0.639009, 0.047946, -0.62089, 0.114272, 0.101782, 0.10297, 0.129832, 0.11056, 0.107445, 0.130702, 0.080377, 0.064994, 0.048152, 0.417504, 0.065155, 0.076767, 0.450717]"
[O-]C(=O)/C=C(\C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,"[-0.702418, 0.667592, -0.694421, -0.282295, 0.124577, -0.069072, -0.125742, -0.124142, 0.099226, -0.115692, -0.123683, -0.036042, 0.083105, -0.360761, -0.156904, -0.117835, -0.174998, 0.198957, -0.372775, -0.380954, -0.353322, -0.35488, 0.092319, 0.083494, 0.071828, 0.104815, 0.088922, 0.080478, 0.101524, 0.116339, 0.096309, 0.065328, 0.066798, 0.053975, 0.062631, 0.072285, 0.061467, 0.095224, 0.094178, 0.106414, 0.107974, 0.094068, 0.104905, 0.089569, 0.11287, 0.09079, 0.084445, 0.093149, 0.080377]"
O=C1NC(=O)C([C@H](CCC)C)(CC)C(=O)N1,"[-0.663105, 0.75395, -0.513502, 0.595897, -0.546251, -0.156933, 0.06993, -0.167328, -0.072309, -0.326847, -0.370628, -0.094895, -0.324518, 0.586916, -0.567597, -0.512445, 0.409019, 0.056921, 0.074038, 0.083102, 0.067742, 0.066261, 0.100589, 0.100266, 0.097901, 0.11155, 0.116649, 0.119033, 0.08503, 0.089785, 0.10914, 0.101709, 0.101353, 0.419577]"
O[C@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCCC1,"[-0.612456, 0.29382, 0.009371, -0.131966, -0.101054, -0.109054, -0.106412, -0.127052, -0.047832, -0.155891, -0.119306, -0.125304, -0.122227, -0.149818, -0.263928, -0.036875, -0.01516, -0.037307, -0.156684, -0.128991, -0.151753, -0.045532, 0.426723, 0.109415, 0.103037, 0.10378, 0.106285, 0.105045, 0.064955, 0.073591, 0.071818, 0.066576, 0.065254, 0.061765, 0.068972, 0.065515, 0.066447, 0.069736, 0.068921, 0.102313, 0.112643, 0.108331, 0.098758, 0.33138, 0.10874, 0.115289, 0.09785, 0.090613, 0.076507, 0.080105, 0.089117, 0.097125, 0.114767, 0.120039]"
n1c([C@@H](c2ccccc2)CC[NH+](C)C)cccc1,"[-0.421647, 0.247576, -0.073944, 0.076422, -0.154416, -0.092689, -0.113741, -0.089892, -0.140981, -0.184401, -0.041803, 0.072523, -0.241687, -0.242157, -0.195171, -0.025359, -0.160131, 0.092262, 0.08947, 0.111728, 0.107027, 0.107195, 0.105843, 0.108081, 0.076392, 0.100913, 0.103969, 0.10872, 0.340977, 0.138285, 0.147227, 0.141188, 0.144834, 0.140415, 0.14955, 0.13179, 0.118554, 0.126246, 0.090831]"
Clc1c(O)c(O)cc2c1CC[NH2+]C[C@H]2c1ccc(O)cc1,"[-0.096731, -0.0189, 0.12405, -0.510611, 0.229715, -0.526558, -0.269008, 0.028605, -0.019899, -0.190078, 0.013354, -0.204967, -0.031566, -0.065718, 0.037216, -0.115054, -0.230908, 0.32694, -0.585548, -0.251964, -0.120317, 0.445506, 0.445305, 0.127781, 0.100862, 0.11064, 0.106752, 0.104564, 0.384753, 0.363576, 0.114484, 0.104887, 0.096712, 0.110412, 0.133373, 0.476092, 0.140531, 0.111718]"
O=C(N)c1nccnc1,"[-0.704541, 0.603369, -0.672286, 0.084658, -0.34433, 0.071942, 0.065581, -0.324118, 0.037001, 0.405951, 0.403421, 0.124361, 0.117217, 0.131774]"
O=C1C[C@H]2c3c(cc(C(CCCCCC)(C)C)cc3O)OC(C)(C)[C@@H]2CC1,"[-0.611656, 0.580718, -0.308774, 0.032109, -0.200342, 0.246909, -0.332882, 0.1029, 0.189968, -0.172516, -0.118201, -0.13291, -0.128971, -0.073896, -0.328627, -0.379162, -0.380277, -0.355767, 0.312777, -0.508038, -0.330173, 0.362267, -0.428104, -0.42654, -0.106277, -0.125864, -0.266884, 0.135139, 0.10996, 0.067389, 0.124176, 0.070616, 0.068468, 0.063742, 0.065795, 0.067295, 0.065602, 0.065101, 0.065715, 0.061025, 0.06009, 0.096106, 0.095639, 0.092532, 0.108077, 0.111142, 0.110196, 0.108661, 0.109487, 0.110754, 0.133921, 0.453237, 0.123917, 0.13158, 0.131094, 0.12652, 0.126536, 0.125378, 0.081786, 0.084314, 0.089992, 0.112272, 0.134959]"
[O-]C(=O)[C@@H]1[C@@H](O)[C@@H]([C@H](NC(=O)C)C(CC)CC)[C@H]([NH+]=C(N)N)C1,"[-0.820271, 0.720592, -0.855547, -0.180078, 0.232988, -0.619979, -0.157033, 0.130782, -0.446779, 0.632151, -0.615861, -0.498569, -0.037433, -0.10511, -0.326446, -0.11589, -0.318276, 0.149127, -0.497671, 0.681528, -0.677307, -0.683628, -0.194464, 0.098176, 0.053973, 0.396762, 0.091965, 0.064936, 0.355531, 0.153385, 0.15822, 0.152059, 0.052202, 0.074859, 0.068967, 0.093576, 0.099864, 0.099119, 0.077096, 0.068287, 0.102622, 0.104001, 0.088228, 0.067885, 0.287531, 0.415159, 0.387638, 0.383456, 0.411003, 0.09316, 0.103514]"
O([C@H]1O[C@H]([C@H]([NH2+]C)C)CC[C@H]1[NH3+])[C@H]1[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(C)[C@@H]([NH2+]C)[C@@H]2O)[C@H]([NH3+])C[C@@H]1[NH3+],"[-0.330451, 0.284259, -0.33077, 0.134581, 0.107293, -0.16539, -0.220165, -0.395142, -0.21281, -0.191821, 0.086548, -0.423851, 0.075339, 0.105852, -0.507459, 0.057004, -0.338974, 0.291733, -0.332352, -0.031485, 0.297814, -0.571324, -0.465657, -0.014412, -0.144525, -0.218321, 0.094685, -0.477824, 0.141989, -0.435828, -0.275245, 0.12473, -0.434158, 0.071835, 0.019364, 0.115576, 0.317389, 0.256571, 0.166556, 0.163004, 0.185651, 0.175881, 0.178546, 0.126186, 0.120769, 0.155999, 0.151249, 0.148377, 0.104492, 0.344368, 0.367776, 0.322352, 0.048548, 0.060547, 0.370355, 0.110403, 0.067725, 0.103183, 0.112472, 0.424034, 0.151268, 0.177252, 0.161692, 0.095692, 0.335348, 0.318173, 0.177499, 0.153574, 0.151969, 0.104934, 0.356627, 0.134479, 0.394298, 0.386255, 0.333077, 0.170968, 0.125705, 0.112572, 0.381096, 0.326425, 0.378025]"
O=C(NN)c1ccncc1,"[-0.676388, 0.512178, -0.223593, -0.572323, 0.008064, -0.144537, 0.111755, -0.412254, 0.112242, -0.152473, 0.33399, 0.310059, 0.318831, 0.130971, 0.099105, 0.098598, 0.145774]"
[S@](=O)(c1ccc(/C=C2\c3c(cc(F)cc3)C(CC([O-])=O)=C2C)cc1)C,"[0.632113, -0.741483, -0.057842, -0.105856, -0.12776, 0.123638, -0.140911, -0.003946, -0.022886, 0.038152, -0.281952, 0.3034, -0.174008, -0.260129, -0.086418, 0.016297, -0.302205, 0.755276, -0.858292, -0.828098, 0.042945, -0.354129, -0.134749, -0.092281, -0.473087, 0.12826, 0.123213, 0.120381, 0.145532, 0.142858, 0.096924, 0.11242, 0.130503, 0.120249, 0.120808, 0.120355, 0.127594, 0.115182, 0.171274, 0.178978, 0.179677]"
O=C(OC(C)C)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1c2nonc2ccc1,"[-0.63838, 0.604437, -0.299921, 0.302087, -0.399543, -0.40752, -0.283299, 0.322226, -0.414517, -0.343617, 0.32113, -0.414619, -0.292255, 0.607332, -0.643838, -0.23569, -0.131243, 0.018442, 0.026239, 0.091501, -0.198355, 0.08325, -0.278006, 0.15702, -0.150836, -0.048671, -0.11689, 0.04093, 0.123895, 0.117168, 0.121019, 0.126732, 0.117088, 0.123468, 0.141539, 0.139597, 0.140447, 0.354134, 0.139711, 0.13927, 0.142289, 0.105377, 0.104856, 0.118093, 0.067218, 0.143335, 0.12548, 0.13189]"
OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C,"[-0.657504, 0.151692, -0.235626, 0.129422, -0.173442, -0.100528, -0.191089, 0.140317, -0.170532, -0.0944, -0.054643, 0.088725, -0.371269, -0.163294, -0.118317, -0.177604, 0.199412, -0.381761, -0.384267, -0.365872, -0.361927, 0.442227, 0.068008, 0.049964, 0.110412, 0.1077, 0.103948, 0.10523, 0.10377, 0.090109, 0.112088, 0.105776, 0.104173, 0.075881, 0.077155, 0.066707, 0.068664, 0.073964, 0.072957, 0.108507, 0.108524, 0.102244, 0.108446, 0.103787, 0.100804, 0.117954, 0.119081, 0.123802, 0.117196, 0.123104, 0.120326]"
S(=O)(=O)(c1ccc(F)cc1)C[C@](O)(C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1)C,"[1.139255, -0.63291, -0.642609, -0.148917, -0.042991, -0.221623, 0.335847, -0.15784, -0.220516, -0.037618, -0.424182, 0.31979, -0.606486, 0.521127, -0.577646, -0.385269, 0.285654, -0.181555, -0.127722, 0.763648, -0.248494, -0.253082, -0.2413, 0.01509, 0.308482, -0.49789, -0.072286, -0.16977, -0.43853, 0.146829, 0.172083, 0.171147, 0.137942, 0.1912, 0.17964, 0.407353, 0.350992, 0.178298, 0.155622, 0.142262, 0.138935, 0.135345, 0.132697]"
O=C(OC[C@](COC(=O)N)(CCC)C)NC(C)C,"[-0.752081, 0.739378, -0.28221, 0.019402, 0.126699, 0.018694, -0.311737, 0.810012, -0.755905, -0.751932, -0.179933, -0.072099, -0.325448, -0.384202, -0.493867, 0.270008, -0.397588, -0.387414, 0.079889, 0.078288, 0.073883, 0.073218, 0.402744, 0.398087, 0.074554, 0.077348, 0.062731, 0.066472, 0.094789, 0.095724, 0.097701, 0.114926, 0.116603, 0.109198, 0.358777, 0.044803, 0.111197, 0.11665, 0.115481, 0.110653, 0.117721, 0.118786]"
Fc1ccc([C@H]2[C@H](COc3cc4c(cc3)OCO4)C[NH2+]CC2)cc1,"[-0.176482, 0.291968, -0.229778, -0.117544, 0.054634, -0.044422, -0.067711, 0.035784, -0.264204, 0.259723, -0.329142, 0.185131, 0.127937, -0.174046, -0.267558, -0.292817, 0.227678, -0.278812, -0.028464, -0.179308, 0.001891, -0.189252, -0.121963, -0.23204, 0.145947, 0.120935, 0.072217, 0.089769, 0.071263, 0.076899, 0.167566, 0.142204, 0.133926, 0.087018, 0.0877, 0.101838, 0.107486, 0.365968, 0.366324, 0.102469, 0.101194, 0.103609, 0.099384, 0.118732, 0.146351]"
S([O-])(=O)(=O)N1C(=O)[C@@H](NC(=O)C(=[NH+]OC(C([O-])=O)(C)C)c2nc(N)sc2)[C@@H]1C,"[1.413621, -0.737039, -0.753262, -0.712697, -0.38966, 0.525357, -0.575657, 0.003586, -0.355327, 0.514805, -0.592316, 0.122704, -0.00886, -0.119725, 0.233783, 0.646001, -0.755074, -0.791058, -0.428703, -0.425813, 0.137467, -0.481556, 0.404925, -0.630481, 0.095745, -0.195216, 0.163563, -0.387209, 0.138589, 0.293106, 0.353732, 0.146462, 0.150379, 0.137718, 0.138423, 0.143059, 0.137003, 0.397498, 0.384979, 0.174148, 0.097151, 0.137079, 0.121152, 0.127618]"
O(c1ccc([C@@H](C2(O)CCCCC2)C[NH+](C)C)cc1)C,"[-0.25528, 0.259024, -0.214773, -0.125047, 0.038673, -0.117261, 0.330412, -0.640118, -0.230363, -0.118691, -0.129047, -0.11431, -0.233198, -0.074271, 0.086278, -0.242962, -0.23288, -0.11438, -0.235424, -0.123188, 0.129498, 0.118457, 0.079404, 0.413977, 0.087028, 0.085799, 0.071378, 0.075705, 0.073357, 0.069014, 0.071398, 0.075881, 0.087838, 0.09282, 0.115821, 0.102635, 0.345412, 0.145156, 0.139796, 0.147037, 0.13898, 0.124014, 0.139074, 0.117169, 0.128551, 0.109686, 0.101031, 0.100886]"
O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C,"[-0.574352, 0.654229, -0.296855, 0.044761, -0.114568, 0.266209, -0.278727, -0.281905, -0.277835, -0.270272, -0.271226, 0.669577, -0.590534, -0.288179, 0.039346, -0.108473, 0.267992, -0.280854, -0.276534, -0.281711, 0.107382, 0.10092, 0.140182, 0.135715, 0.149888, 0.149631, 0.142485, 0.151816, 0.154184, 0.155591, 0.152547, 0.157122, 0.153253, 0.134366, 0.122765, 0.149642, 0.148179, 0.091331, 0.095027, 0.131022, 0.138379, 0.157678, 0.152076, 0.156294, 0.152801, 0.153236, 0.150906, 0.151639, 0.156477, 0.157375]"
[NH3+]C(Cc1ccccc1)(C)C,"[-0.497926, 0.372821, -0.263544, 0.095088, -0.141949, -0.068033, -0.069842, -0.07009, -0.14638, -0.436302, -0.434116, 0.360256, 0.358551, 0.360722, 0.096698, 0.096228, 0.095583, 0.108799, 0.114267, 0.111818, 0.098374, 0.133383, 0.166633, 0.129928, 0.130432, 0.166986, 0.131616]"
O(c1ccc(COCCOC(C)C)cc1)C[C@@H](O)C[NH2+]C(C)C,"[-0.26527, 0.26213, -0.242543, -0.119728, 0.025876, 0.030239, -0.330532, 0.020893, 0.022246, -0.370056, 0.292077, -0.409761, -0.403236, -0.120187, -0.219451, -0.008303, 0.203355, -0.614076, -0.077204, -0.213916, 0.23957, -0.398869, -0.398007, 0.131715, 0.114739, 0.062581, 0.066326, 0.072142, 0.06529, 0.064891, 0.074737, 0.031269, 0.121391, 0.113045, 0.117024, 0.116485, 0.120531, 0.112967, 0.113542, 0.132795, 0.085765, 0.089337, 0.067344, 0.440726, 0.121478, 0.119889, 0.342292, 0.354608, 0.077429, 0.133264, 0.12165, 0.128407, 0.1295, 0.125897, 0.125699]"
O=C1c2c3c(n(C)c2CC[C@H]1Cn1c(C)ncc1)cccc3,"[-0.595331, 0.462207, -0.256505, 0.010387, 0.09793, 0.006491, -0.228489, 0.186761, -0.193842, -0.136306, -0.118816, -0.049996, -0.013985, 0.34931, -0.427487, -0.606615, -0.047637, -0.139023, -0.188014, -0.10384, -0.122967, -0.132771, 0.118334, 0.131496, 0.134522, 0.115796, 0.1155, 0.087614, 0.089141, 0.103479, 0.102889, 0.089976, 0.151885, 0.137609, 0.144868, 0.125026, 0.154546, 0.126094, 0.108504, 0.10708, 0.104176]"
Clc1cc2c(cc1)Nc1c(cccc1)C(N1CC[NH+](C)CC1)=N2,"[-0.159391, 0.14638, -0.241675, 0.163811, 0.139474, -0.165833, -0.17095, -0.447062, 0.219123, -0.112337, -0.096543, -0.127565, -0.061944, -0.202362, 0.348039, -0.180417, -0.055107, -0.070347, 0.041413, -0.244207, -0.06801, -0.053834, -0.500158, 0.143072, 0.137045, 0.130722, 0.329579, 0.115326, 0.114804, 0.112792, 0.139631, 0.093684, 0.108255, 0.123015, 0.131711, 0.339496, 0.147382, 0.140799, 0.141724, 0.130252, 0.126116, 0.087815, 0.106281]"
O=C(N1CC(=O)N2[C@@H](c3c(cccc3)CC2)C1)C1CCCCC1,"[-0.641486, 0.519129, -0.162204, -0.159208, 0.521988, -0.694698, -0.173136, 0.0749, -0.004386, 0.06926, -0.153856, -0.096241, -0.104585, -0.144084, -0.190886, -0.002079, -0.102538, -0.105845, -0.136098, -0.118604, -0.12504, -0.117319, -0.134163, 0.1325, 0.130687, 0.078467, 0.1133, 0.106042, 0.108897, 0.120782, 0.114866, 0.102119, 0.07712, 0.082956, 0.111036, 0.108397, 0.08752, 0.081884, 0.078277, 0.06903, 0.066839, 0.067004, 0.066885, 0.067799, 0.068699, 0.073211, 0.066861]"
[O-]C(=O)[C@@H]([NH3+])CO,"[-0.777705, 0.672701, -0.802133, 0.010581, -0.436167, 0.078885, -0.611245, 0.113745, 0.37774, 0.381013, 0.398293, 0.060962, 0.075002, 0.45833]"
Clc1c(Cl)ccc([C@H]2c3c(cccc3)[C@@H]([NH2+]C)CC2)c1,"[-0.115161, 0.097466, 0.082993, -0.118228, -0.140278, -0.129367, 0.091321, -0.047084, 0.044181, -0.008121, -0.159841, -0.099999, -0.096712, -0.148355, 0.103943, -0.167925, -0.202687, -0.177911, -0.138631, -0.20068, 0.144942, 0.123203, 0.08751, 0.13123, 0.108208, 0.108675, 0.106824, 0.101741, 0.357442, 0.348887, 0.137256, 0.136199, 0.138845, 0.103867, 0.087852, 0.08495, 0.081303, 0.142139]"
O=C1N(C)C(=O)C[C@]1(c1ccccc1)C,"[-0.555322, 0.502766, -0.15774, -0.207713, 0.58228, -0.599665, -0.349146, 0.054505, 0.062825, -0.141721, -0.092139, -0.111842, -0.089093, -0.158234, -0.37187, 0.128688, 0.12606, 0.129153, 0.160337, 0.15983, 0.113907, 0.107803, 0.107999, 0.108018, 0.109034, 0.126169, 0.124838, 0.130271]"
Clc1ccc([C@H]([N@H+]2CC[N@@H+](Cc3cc(C)ccc3)CC2)c2ccccc2)cc1,"[-0.143562, 0.153406, -0.14683, -0.126985, 0.028887, 0.010985, -0.040284, -0.073739, -0.08566, 0.003754, -0.109395, 0.069138, -0.225377, 0.169873, -0.376292, -0.161617, -0.087828, -0.163137, -0.071166, -0.068995, 0.040083, -0.153925, -0.084518, -0.094239, -0.089425, -0.140413, -0.113306, -0.154203, 0.139733, 0.143787, 0.127003, 0.315909, 0.161398, 0.131569, 0.168513, 0.151296, 0.32583, 0.14121, 0.143922, 0.136355, 0.119011, 0.121253, 0.120872, 0.114422, 0.108951, 0.122195, 0.135892, 0.149928, 0.147271, 0.139866, 0.134502, 0.112021, 0.106101, 0.10928, 0.128361, 0.137111, 0.14121]"
O=C(O[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2)[C@@H](c1ccccc1)CO,"[-0.594171, 0.624306, -0.306662, 0.227068, -0.25759, 0.137497, -0.030561, -0.242446, 0.135455, -0.266767, -0.187659, -0.190591, -0.215272, 0.083084, -0.144171, -0.088305, -0.104312, -0.091581, -0.144992, 0.113228, -0.609508, 0.064142, 0.120934, 0.127026, 0.096516, 0.334954, 0.143634, 0.146359, 0.145534, 0.099238, 0.122705, 0.127159, 0.095301, 0.108189, 0.105569, 0.094357, 0.117462, 0.106769, 0.110488, 0.108956, 0.110252, 0.114169, 0.077222, 0.055099, 0.421915]"
S(C(=O)C)[C@H]1[C@@H]2[C@@H]([C@]3(C)C(=CC(=O)CC3)C1)CC[C@]1(C)[C@@]3(OC(=O)CC3)CC[C@@H]21,"[-0.172834, 0.519865, -0.511951, -0.463923, 0.026477, -0.065313, -0.054413, 0.103433, -0.379258, 0.167536, -0.332795, 0.548689, -0.634617, -0.258027, -0.16474, -0.220498, -0.143572, -0.174163, 0.071687, -0.377091, 0.257888, -0.323709, 0.679594, -0.663214, -0.289559, -0.1976, -0.210078, -0.156684, -0.043843, 0.170552, 0.15575, 0.17299, 0.094017, 0.079021, 0.055461, 0.122823, 0.118702, 0.117708, 0.137886, 0.124644, 0.113268, 0.091925, 0.088332, 0.126244, 0.109419, 0.078296, 0.082773, 0.08363, 0.08072, 0.118789, 0.115828, 0.11257, 0.151312, 0.15145, 0.104392, 0.103495, 0.09656, 0.093381, 0.078468, 0.082069, 0.050232]"
[NH+](CCCN1c2c(cccc2)CCc2c1cccc2)(C)C,"[0.076678, -0.037347, -0.190055, -0.015722, -0.224799, 0.116838, 0.039779, -0.152123, -0.103866, -0.105802, -0.167693, -0.159185, -0.142858, 0.020604, 0.122264, -0.191181, -0.104019, -0.124292, -0.149109, -0.246192, -0.246392, 0.336846, 0.107548, 0.114769, 0.088222, 0.102339, 0.078927, 0.069639, 0.108853, 0.105117, 0.10699, 0.114776, 0.088425, 0.093439, 0.088124, 0.083915, 0.117012, 0.107978, 0.1061, 0.10745, 0.146423, 0.138175, 0.141136, 0.147426, 0.140779, 0.144063]"
O([C@@](c1ncccc1)(c1ccccc1)C)CC[NH+](C)C,"[-0.359916, 0.240723, 0.193558, -0.429486, 0.103338, -0.149412, -0.02744, -0.172573, -0.012495, -0.132386, -0.090901, -0.094707, -0.087308, -0.135314, -0.428142, 0.040611, -0.092707, 0.08425, -0.260535, -0.264066, 0.090806, 0.125565, 0.123109, 0.127322, 0.120859, 0.121114, 0.116002, 0.115917, 0.126379, 0.142181, 0.138425, 0.135977, 0.092858, 0.089598, 0.132505, 0.135507, 0.226511, 0.148138, 0.141784, 0.159995, 0.159155, 0.150303, 0.154898]"
S(=O)(=O)(N)c1sc(NC(=O)C)nn1,"[1.268753, -0.637489, -0.648241, -0.806428, -0.063315, 0.112891, 0.340837, -0.406047, 0.705632, -0.622251, -0.508073, -0.30223, -0.193896, 0.426396, 0.430846, 0.385085, 0.179524, 0.171528, 0.166476]"
O=C(N)c1c(O)cccc1,"[-0.738042, 0.654082, -0.687035, -0.190125, 0.31732, -0.551937, -0.251244, -0.061075, -0.14594, -0.094533, 0.394185, 0.397922, 0.467953, 0.146171, 0.111728, 0.110569, 0.12]"
S(=O)(=O)(N)c1c(OC)ccc(C[C@H]([NH2+]CCOc2c(OCC)cccc2)C)c1,"[1.288926, -0.654899, -0.697733, -0.819116, -0.25045, 0.272629, -0.206497, -0.131902, -0.22287, -0.088927, 0.090034, -0.245322, 0.195294, -0.216025, -0.051132, 0.029517, -0.260191, 0.138898, 0.150291, -0.26107, 0.118987, -0.376105, -0.218169, -0.103491, -0.122023, -0.202031, -0.399661, -0.118566, 0.378986, 0.409982, 0.110437, 0.121779, 0.11159, 0.149505, 0.142234, 0.125083, 0.112037, 0.090039, 0.352472, 0.34806, 0.119284, 0.129428, 0.084364, 0.087653, 0.064719, 0.072695, 0.111159, 0.11784, 0.124615, 0.129728, 0.109105, 0.108742, 0.133543, 0.131382, 0.132847, 0.125909, 0.126388]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C)[C@@H]2[C@@H](C1)CCCC2,"[-0.843626, 0.679153, -0.779354, -0.009302, -0.183269, 0.456507, -0.627905, 0.065391, -0.23195, -0.004904, 0.558485, -0.522234, -0.277271, 0.126532, -0.373966, -0.16466, -0.187998, 0.109653, -0.15982, -0.097395, -0.115878, -0.092017, -0.159411, -0.37993, 0.093009, -0.00042, -0.195296, -0.156096, -0.127833, -0.115182, -0.192014, 0.083216, 0.105967, 0.380166, 0.359214, 0.135776, 0.090361, 0.064923, 0.121856, 0.132223, 0.116365, 0.107991, 0.118359, 0.108226, 0.087277, 0.110621, 0.106378, 0.106089, 0.104121, 0.101714, 0.140855, 0.143973, 0.135769, 0.041054, 0.068267, 0.110818, 0.097698, 0.082505, 0.075973, 0.071591, 0.071703, 0.0727, 0.078353, 0.089212, 0.087688]"
FC(F)[C@@]([NH3+])(C([O-])=O)CCC[NH3+],"[-0.209162, 0.37903, -0.215468, 0.043422, -0.459555, 0.645794, -0.739812, -0.75703, -0.18425, -0.174277, 0.052836, -0.456804, 0.075569, 0.403298, 0.39345, 0.391931, 0.115612, 0.10574, 0.103806, 0.091274, 0.095081, 0.093207, 0.401055, 0.399336, 0.405919]"
Cl[C@@]12[C@]3(C)C(=CC(=O)C=C3)[C@@H](F)C[C@H]1[C@H]1[C@@](C)([C@@H](C(=O)CO)[C@H](C)C1)C[C@@H]2O,"[-0.195956, 0.098572, 0.094148, -0.38766, 0.057778, -0.28916, 0.517495, -0.627602, -0.243025, -0.032037, 0.209012, -0.209123, -0.234241, -0.05714, -0.055717, 0.161024, -0.390932, -0.193183, 0.466632, -0.508344, -0.018263, -0.60024, 0.065168, -0.367967, -0.190966, -0.274314, 0.205678, -0.567237, 0.129939, 0.127758, 0.136856, 0.140203, 0.142529, 0.122295, 0.079128, 0.101254, 0.113148, 0.098362, 0.065766, 0.126728, 0.12055, 0.127821, 0.119943, 0.112001, 0.099833, 0.415384, 0.047718, 0.1107, 0.113529, 0.104675, 0.084811, 0.09051, 0.096063, 0.097165, 0.059252, 0.383677]"
O=C(N)c1cnccc1,"[-0.729439, 0.626684, -0.68402, -0.10448, 0.103505, -0.412023, 0.112844, -0.135033, -0.043854, 0.386363, 0.405061, 0.097638, 0.102105, 0.135773, 0.138875]"
N1=C(Cc2c(C)cc(C(C)(C)C)cc2C)NCC1,"[-0.647213, 0.427463, -0.255843, -0.027624, 0.114387, -0.367945, -0.229744, 0.066397, 0.228557, -0.38147, -0.379031, -0.382841, -0.233976, 0.113793, -0.366006, -0.429613, 0.009791, 0.022937, 0.126238, 0.114884, 0.114747, 0.122061, 0.118668, 0.107933, 0.110082, 0.10771, 0.108213, 0.10845, 0.106508, 0.105789, 0.109126, 0.106782, 0.108051, 0.106638, 0.104861, 0.122045, 0.11818, 0.307485, 0.073196, 0.064217, 0.072459, 0.073658]"
O=C(N[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CCC2)c1nn(C)c2c1cccc2,"[-0.677926, 0.554688, -0.41931, 0.180928, -0.247308, 0.120691, 0.0157, -0.24798, 0.119117, -0.25526, -0.181262, -0.124136, -0.187633, -0.021015, -0.363827, 0.192598, -0.254511, 0.088582, -0.038459, -0.113032, -0.11048, -0.081331, -0.170908, 0.329136, 0.077612, 0.113569, 0.113446, 0.089149, 0.330427, 0.140928, 0.147163, 0.144926, 0.089916, 0.103101, 0.113932, 0.102445, 0.092326, 0.088367, 0.076031, 0.086115, 0.105003, 0.129837, 0.130364, 0.143484, 0.113547, 0.113379, 0.11645, 0.131421]"
ClCC(=O)[C@]1(OC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@](F)([C@]4(C)C(=CC(=O)C=C4)[C@@H](F)C3)[C@@H](O)C2)C[C@@H]1C,"[-0.166249, -0.185081, 0.439738, -0.504417, 0.099463, -0.322308, 0.651595, -0.565595, -0.236179, -0.308408, 0.1168, -0.392171, -0.037195, -0.086754, 0.209573, -0.219059, 0.076389, -0.375862, 0.057173, -0.286531, 0.520877, -0.638632, -0.264333, -0.028925, 0.20842, -0.211649, -0.230888, 0.190388, -0.557499, -0.248999, -0.194397, 0.020823, -0.367532, 0.180085, 0.152109, 0.136488, 0.132932, 0.104005, 0.112438, 0.104827, 0.124794, 0.125086, 0.130648, 0.073735, 0.083397, 0.13006, 0.128985, 0.127746, 0.137104, 0.138243, 0.122634, 0.075693, 0.111654, 0.107726, 0.049164, 0.429274, 0.102729, 0.09586, 0.091113, 0.09696, 0.081059, 0.120644, 0.113606, 0.116628]"
Oc1c(C(C)C)cccc1C(C)C,"[-0.537969, 0.202752, -0.035049, 0.11007, -0.361782, -0.363744, -0.150521, -0.14853, -0.14188, -0.059594, 0.098006, -0.35396, -0.363313, 0.423719, 0.049111, 0.104573, 0.104689, 0.102523, 0.103279, 0.104282, 0.105466, 0.105625, 0.102895, 0.104197, 0.056421, 0.106348, 0.103638, 0.106402, 0.10825, 0.107247, 0.106849]"
S1c2c(cc(SC)cc2)N(CC[C@@H]2[N@@H+](C)CCCC2)c2c1cccc2,"[-0.075028, -0.041472, 0.158823, -0.244717, 0.072274, -0.091349, -0.352182, -0.173399, -0.112353, -0.138534, -0.027484, -0.225731, 0.121459, -6.4e-05, -0.247293, -0.032944, -0.156317, -0.120437, -0.191023, 0.14309, -0.027328, -0.13128, -0.12209, -0.093635, -0.193972, 0.111773, 0.163648, 0.140274, 0.138963, 0.122399, 0.125313, 0.103047, 0.090942, 0.103722, 0.099532, 0.102173, 0.337852, 0.144966, 0.145825, 0.140567, 0.108298, 0.112396, 0.102487, 0.083576, 0.077592, 0.078166, 0.095259, 0.106685, 0.121567, 0.111352, 0.110583, 0.124031]"
O=C(Nc1c(C)cccc1C)C[N@H+]1CC[N@H+](C[C@@H](O)COc2c(OC)cccc2)CC1,"[-0.614598, 0.56582, -0.397993, 0.088928, 0.087928, -0.369264, -0.17074, -0.090201, -0.173887, 0.08882, -0.366808, -0.208182, 0.022203, -0.076452, -0.083703, -0.001437, -0.126328, 0.192693, -0.601098, -0.00766, -0.294165, 0.134632, 0.149593, -0.191425, -0.142676, -0.218145, -0.088, -0.10671, -0.188726, -0.079978, -0.07995, 0.361101, 0.12126, 0.118742, 0.120333, 0.113906, 0.105854, 0.112376, 0.125379, 0.124264, 0.118129, 0.180671, 0.166262, 0.326114, 0.154179, 0.160679, 0.153141, 0.158388, 0.330483, 0.132668, 0.143368, 0.058649, 0.339444, 0.092214, 0.092385, 0.114135, 0.123411, 0.116946, 0.135923, 0.113608, 0.108662, 0.138083, 0.158363, 0.144995, 0.13769, 0.145703]"
O=C(N1C[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2ncnc3N)CCC1)C=C,"[-0.677146, 0.551033, -0.159425, -0.081315, 0.094237, 0.062317, -0.369591, 0.15935, 0.019508, -0.099452, -0.200598, 0.262787, -0.273927, 0.264354, -0.225321, -0.067479, -0.132311, -0.076917, -0.215638, -0.199393, -0.106222, -0.277499, 0.298865, -0.548161, 0.303902, -0.589275, 0.512711, -0.618467, -0.181132, -0.146322, -0.031628, -0.184086, -0.260282, 0.100573, 0.095134, 0.076967, 0.12022, 0.143414, 0.126561, 0.10929, 0.104373, 0.107935, 0.135311, 0.145747, 0.118641, 0.08818, 0.392444, 0.345704, 0.098053, 0.081726, 0.088134, 0.097833, 0.086902, 0.087782, 0.146774, 0.146982, 0.147843]"
Fc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O)cc2)cc1,"[-0.174892, 0.279793, -0.211665, -0.15315, 0.185206, -0.212938, 0.516775, -0.590465, -0.147095, -0.126265, -0.18822, 0.230353, -0.641422, 0.001885, -0.113648, -0.230416, 0.289368, -0.174421, -0.234731, -0.099993, 0.061294, 0.000117, -0.109293, -0.229517, 0.33425, -0.58239, -0.250412, -0.11105, -0.150522, -0.220359, 0.147279, 0.121605, 0.115864, 0.086188, 0.083024, 0.093211, 0.080437, 0.037634, 0.433504, 0.117412, 0.143817, 0.145629, 0.110821, 0.084061, 0.112166, 0.134881, 0.478129, 0.14143, 0.114546, 0.120131, 0.152056]"
O(c1cc2c(nccc2[C@@H](O)[C@H]2[N@@H+]3C[C@H](C=C)[C@H](C2)CC3)cc1)C,"[-0.238935, 0.273161, -0.283304, 0.013553, 0.1914, -0.464838, 0.125197, -0.180389, 0.035737, 0.149036, -0.558999, 0.062188, -0.03202, -0.057618, -0.023429, -0.067668, -0.346944, 0.007291, -0.212828, -0.178607, -0.019293, -0.132737, -0.202101, -0.131797, 0.152698, 0.090482, 0.131955, 0.077256, 0.423416, 0.110143, 0.344471, 0.115785, 0.115374, 0.076368, 0.108474, 0.136425, 0.140485, 0.076266, 0.100353, 0.098863, 0.092038, 0.092468, 0.099698, 0.104547, 0.121632, 0.140907, 0.103986, 0.114215, 0.105642]"
O=C(OCC[NH+](CC)CC)C1(C2CCCCC2)CCCCC1,"[-0.617771, 0.591025, -0.251673, 0.02813, -0.084655, -0.021794, 0.00652, -0.362624, 0.011954, -0.363592, -0.019136, 0.001956, -0.164762, -0.117575, -0.121532, -0.118042, -0.148108, -0.160571, -0.119446, -0.124158, -0.122632, -0.162869, 0.100707, 0.099319, 0.121578, 0.14301, 0.316139, 0.113269, 0.11523, 0.119217, 0.133457, 0.124903, 0.121009, 0.10388, 0.125013, 0.131768, 0.123484, 0.045863, 0.076737, 0.067452, 0.064317, 0.06767, 0.062656, 0.060491, 0.065349, 0.067276, 0.072688, 0.075849, 0.077203, 0.076554, 0.0713, 0.067386, 0.066519, 0.069076, 0.07224, 0.066841, 0.076821, 0.079084]"
s1c(C(=O)OC)c(NC(=O)[C@H]([NH2+]CCC)C)c(C)c1,"[0.127922, -0.280762, 0.609455, -0.57592, -0.25062, -0.12084, 0.193706, -0.381004, 0.526858, -0.55157, 0.050651, -0.214753, -0.005756, -0.109194, -0.32372, -0.387245, 0.082324, -0.354435, -0.214561, 0.108433, 0.118925, 0.106605, 0.311189, 0.149052, 0.350483, 0.358627, 0.101005, 0.113129, 0.084995, 0.085679, 0.103101, 0.107486, 0.104092, 0.138074, 0.134507, 0.147984, 0.121837, 0.125184, 0.123178, 0.185901]"
Cl[C@@]12[C@]3(C)C(=CC(=O)C=C3)CC[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CCl)[C@H](C)C1)C[C@@H]2O,"[-0.197616, 0.105259, 0.078085, -0.376427, 0.155789, -0.318906, 0.518687, -0.643936, -0.246789, -0.037165, -0.175514, -0.142048, -0.065184, -0.050518, 0.09381, -0.385395, 0.151878, -0.566898, 0.454219, -0.509998, -0.169781, -0.17606, 0.004971, -0.360538, -0.190023, -0.261091, 0.197351, -0.565816, 0.129817, 0.12687, 0.124624, 0.140766, 0.140902, 0.124995, 0.106908, 0.102896, 0.082332, 0.096617, 0.091962, 0.06569, 0.126252, 0.123477, 0.12489, 0.415106, 0.15613, 0.173697, 0.066551, 0.110097, 0.115967, 0.115999, 0.090731, 0.086282, 0.103349, 0.090722, 0.062657, 0.383373]"
ON=C1C=C2[C@@H]([C@@H]3[C@H]([C@@H]4[C@@](CC)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.44595, -0.3165, 0.252315, -0.293042, 0.130801, -0.04595, -0.023447, -0.027624, -0.041794, 0.02791, -0.121593, -0.328922, 0.328024, -0.623946, -0.082353, -0.367492, -0.196314, -0.151444, -0.167417, -0.154906, -0.149717, -0.169237, -0.140852, -0.185676, 0.448676, 0.113462, 0.074022, 0.057212, 0.055464, 0.057189, 0.078344, 0.070999, 0.09797, 0.104481, 0.101032, 0.417459, 0.273127, 0.09059, 0.101646, 0.081994, 0.073168, 0.079767, 0.076462, 0.072652, 0.076914, 0.076517, 0.077183, 0.086469, 0.088685, 0.081775, 0.080906, 0.092492, 0.108469]"
O=C(Nc1cc(Nc2nc(-c3cnccc3)ccn2)c(C)cc1)c1ccc(C[N@@H+]2CC[N@@H+](C)CC2)cc1,"[-0.641509, 0.557054, -0.404684, 0.249816, -0.283543, 0.175939, -0.418021, 0.555057, -0.548648, 0.29334, -0.022869, 0.077108, -0.41591, 0.104122, -0.131357, -0.056439, -0.292693, 0.180837, -0.504296, 0.058013, -0.358276, -0.136347, -0.202653, -0.051799, -0.102181, -0.141495, 0.072958, -0.11395, -0.003124, -0.073509, -0.090533, 0.08669, -0.266048, -0.090166, -0.083988, -0.136955, -0.106025, 0.353011, 0.155708, 0.360864, 0.10111, 0.099742, 0.130667, 0.121208, 0.144583, 0.101746, 0.113177, 0.121368, 0.117426, 0.117361, 0.125974, 0.121351, 0.146091, 0.146101, 0.144351, 0.327925, 0.130211, 0.138372, 0.154794, 0.14533, 0.338305, 0.141483, 0.153601, 0.143558, 0.145717, 0.152041, 0.163291, 0.148612, 0.134232, 0.12677]"
O=C(Nc1c(C)cccc1)[C@@H]([NH2+]CCC)C,"[-0.605328, 0.534378, -0.410401, 0.170491, 0.073425, -0.37058, -0.157052, -0.108331, -0.099909, -0.192381, 0.056209, -0.236253, -0.001675, -0.108437, -0.324106, -0.383573, 0.356786, 0.118803, 0.126911, 0.126865, 0.112112, 0.105025, 0.110855, 0.125434, 0.140431, 0.386945, 0.345826, 0.104224, 0.107793, 0.087127, 0.078054, 0.103588, 0.104913, 0.109944, 0.143523, 0.132279, 0.136083]"
O=C(O[C@@H](C[N+](C)(C)C)C)N,"[-0.713526, 0.817976, -0.379062, 0.247479, -0.16019, 0.272305, -0.273127, -0.285361, -0.286547, -0.413543, -0.754324, 0.083696, 0.123848, 0.130702, 0.150388, 0.150923, 0.154553, 0.155395, 0.161478, 0.152849, 0.154253, 0.159329, 0.156794, 0.124528, 0.128784, 0.132366, 0.40614, 0.401894]"
FC(F)(F)c1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.261297, 0.802568, -0.26387, -0.246972, -0.40036, 0.614875, -0.638759, -0.473993, 0.65733, -0.570531, -0.175454, 0.305704, -0.364737, 0.099196, 0.059371, -0.634422, 0.228562, -0.651938, -0.278428, 0.127376, 0.421649, 0.093206, 0.056872, 0.065412, 0.073655, 0.433801, 0.057876, 0.43901, 0.122579, 0.122129, 0.17959]"
Clc1c(Nc2c(C([O-])=O)cccc2)c(Cl)ccc1C,"[-0.097799, 0.026339, 0.10705, -0.432431, 0.236856, -0.185459, 0.688865, -0.829043, -0.76729, -0.082725, -0.156956, -0.06356, -0.222519, 0.075021, -0.098889, -0.158525, -0.132765, 0.105496, -0.369599, 0.286265, 0.106303, 0.107462, 0.111013, 0.114096, 0.135916, 0.127709, 0.121584, 0.126917, 0.120667]"
O=C(O[C@@H]1[C@H]2CC[N@@+](C)(C1)CC2)C(O)(c1ccccc1)c1ccccc1,"[-0.554222, 0.555286, -0.295424, 0.178786, -0.046852, -0.166231, -0.064901, 0.194612, -0.290678, -0.141355, -0.064375, -0.169338, 0.155899, -0.568961, 0.00755, -0.132129, -0.082168, -0.100566, -0.087825, -0.12139, 0.022906, -0.13661, -0.091341, -0.098821, -0.095739, -0.125219, 0.085455, 0.089073, 0.105692, 0.098735, 0.122425, 0.121464, 0.154432, 0.154688, 0.15244, 0.151443, 0.150627, 0.125166, 0.117178, 0.101389, 0.077738, 0.416518, 0.112186, 0.112155, 0.109208, 0.110679, 0.113291, 0.104447, 0.107847, 0.105359, 0.110102, 0.109372]"
O=C1N(C)C(=O)C[C@@]1(c1ccccc1)C,"[-0.559967, 0.499511, -0.155034, -0.208158, 0.584322, -0.60209, -0.347356, 0.054208, 0.062334, -0.159368, -0.085707, -0.110175, -0.092076, -0.143857, -0.37657, 0.128338, 0.128734, 0.128679, 0.163689, 0.157307, 0.109075, 0.106791, 0.108022, 0.109209, 0.118179, 0.127905, 0.13099, 0.123064]"
[NH+](C[C@@H](CN1c2c(cccc2)CCc2c1cccc2)C)(C)C,"[0.079253, -0.091991, 0.025228, -0.060553, -0.175822, 0.119934, 0.038438, -0.153621, -0.120053, -0.099848, -0.191041, -0.1591, -0.144695, 0.018807, 0.131363, -0.203218, -0.099492, -0.132652, -0.152961, -0.365604, -0.247726, -0.245473, 0.31713, 0.121773, 0.119359, 0.063034, 0.071608, 0.09233, 0.109179, 0.103793, 0.106342, 0.12447, 0.09071, 0.082381, 0.08716, 0.082635, 0.120245, 0.107084, 0.102142, 0.108552, 0.120544, 0.11503, 0.113189, 0.154286, 0.142816, 0.1424, 0.144266, 0.140882, 0.147486]"
O=C(O[C@](c1ccccc1)([C@@H](C[NH+](C)C)C)Cc1ccccc1)CC,"[-0.589575, 0.6593, -0.347125, 0.264841, 0.006918, -0.11896, -0.092865, -0.104874, -0.08933, -0.136339, -0.022176, -0.074785, 0.080106, -0.245426, -0.236423, -0.376649, -0.264959, 0.115748, -0.150543, -0.089016, -0.109855, -0.090942, -0.152588, -0.244522, -0.304221, 0.102001, 0.109129, 0.107795, 0.107819, 0.108605, 0.059833, 0.102376, 0.109053, 0.34605, 0.142343, 0.146181, 0.139248, 0.144895, 0.140733, 0.145509, 0.116538, 0.120454, 0.109528, 0.10119, 0.117455, 0.116849, 0.105833, 0.106264, 0.104163, 0.115224, 0.133666, 0.135312, 0.111791, 0.104116, 0.104307]"
[O-]C(=O)C[N@H+]1CC[N@H+](CC([O-])=O)CC[N@H+](C[C@@H](O)C)CC[N@@H+](CC([O-])=O)CC1,"[-0.813381, 0.715414, -0.753694, -0.227313, 0.024095, -0.074564, -0.087691, 0.02855, -0.205015, 0.69993, -0.712136, -0.824758, -0.095667, -0.080163, 0.010302, -0.145315, 0.289504, -0.627232, -0.422145, -0.093714, -0.083352, 0.027291, -0.217542, 0.72018, -0.811284, -0.751853, -0.092308, -0.106021, 0.162071, 0.176871, 0.290026, 0.152349, 0.156393, 0.166214, 0.150477, 0.357676, 0.169643, 0.141812, 0.100743, 0.167944, 0.15106, 0.087136, 0.322992, 0.149768, 0.12741, 0.065817, 0.438073, 0.129683, 0.12283, 0.130458, 0.173738, 0.145602, 0.1676, 0.129536, 0.252285, 0.165288, 0.161476, 0.14708, 0.171261, 0.170408, 0.108166]"
S(=O)(=O)(N)c1ccc(C[NH3+])cc1,"[1.28146, -0.670902, -0.668568, -0.840798, -0.134604, -0.075132, -0.12931, 0.080971, -0.004524, -0.451628, -0.132698, -0.073277, 0.412558, 0.412655, 0.133605, 0.139954, 0.11803, 0.117318, 0.399317, 0.405622, 0.405241, 0.140895, 0.133817]"
O=C(N(Cc1ccncc1)CC)[C@@H](c1ccccc1)CO,"[-0.622157, 0.494526, -0.154682, -0.071866, 0.135863, -0.188661, 0.115184, -0.444609, 0.115444, -0.199658, 0.023942, -0.3581, -0.198229, 0.086248, -0.143778, -0.088979, -0.103311, -0.088056, -0.148771, 0.114041, -0.6215, 0.101739, 0.107298, 0.129596, 0.092182, 0.092251, 0.137267, 0.078206, 0.090527, 0.112249, 0.098271, 0.119199, 0.117289, 0.106931, 0.108526, 0.106927, 0.108102, 0.117308, 0.081615, 0.052381, 0.389244]"
n1c(N)nc(N)c2nc(-c3ccccc3)c(N)nc12,"[-0.732475, 0.654074, -0.681752, -0.689925, 0.469765, -0.624235, -0.068447, -0.31903, 0.077318, 0.030099, -0.137299, -0.092307, -0.099497, -0.092723, -0.135303, 0.425161, -0.625666, -0.596885, 0.39518, 0.387199, 0.383587, 0.386337, 0.367395, 0.117627, 0.110175, 0.109399, 0.110949, 0.11356, 0.367596, 0.390124]"
Cl/C(c1ccccc1)=C(/c1ccc(OCC[NH+](CC)CC)cc1)c1ccccc1,"[-0.149499, 0.057146, 0.051087, -0.128405, -0.09721, -0.102191, -0.09351, -0.129643, -0.047882, 0.049159, -0.110764, -0.214703, 0.260776, -0.267324, 0.031493, -0.075427, -0.028238, 0.007664, -0.367677, 0.014074, -0.358673, -0.238933, -0.108297, 0.072345, -0.144381, -0.094267, -0.11037, -0.094466, -0.147426, 0.113715, 0.110435, 0.108214, 0.109137, 0.113486, 0.11348, 0.130902, 0.086099, 0.100751, 0.126592, 0.116803, 0.335149, 0.107311, 0.11367, 0.137454, 0.125348, 0.123995, 0.109886, 0.106223, 0.115758, 0.13055, 0.127424, 0.134371, 0.119068, 0.112224, 0.108397, 0.107507, 0.108718, 0.112874]"
Oc1cc2c(cc1)C[C@H]1[N@@H+](CC3CCC3)CC[C@]23[C@@]1(O)CCCC3,"[-0.575815, 0.333395, -0.276542, 0.03848, 0.020135, -0.114073, -0.256412, -0.223192, 0.037604, -0.038181, -0.076386, 0.010066, -0.177862, -0.126647, -0.160159, -0.028905, -0.200579, 0.025617, 0.263005, -0.605192, -0.217285, -0.120893, -0.112819, -0.175827, 0.462526, 0.127671, 0.115044, 0.139808, 0.112108, 0.115913, 0.105939, 0.319947, 0.10943, 0.120614, 0.074482, 0.07909, 0.079818, 0.0734, 0.073512, 0.08188, 0.079592, 0.111063, 0.105378, 0.096197, 0.111005, 0.420784, 0.09685, 0.090714, 0.076948, 0.066339, 0.069891, 0.070976, 0.086435, 0.085112]"
Clc1nc(C(=O)N=C(N)N)c(N)nc1N,"[-0.12562, 0.12418, -0.353709, -0.039724, 0.56408, -0.616774, -0.78188, 0.716649, -0.718101, -0.699071, 0.435183, -0.623601, -0.534566, 0.409422, -0.783617, 0.378597, 0.405272, 0.360272, 0.411946, 0.342446, 0.383773, 0.363805, 0.381037]"
O=C(OC[C@H](OCn1c2nc(N)[nH]c(=O)c2nc1)CO)[C@@H]([NH3+])C(C)C,"[-0.556042, 0.579519, -0.263872, -0.013955, 0.110651, -0.325281, 0.144903, -0.106116, 0.279212, -0.613079, 0.633036, -0.680193, -0.467788, 0.556203, -0.689346, -0.118162, -0.468022, 0.130639, 0.040404, -0.563569, 0.003649, -0.444738, 0.081268, -0.36895, -0.37238, 0.122338, 0.100206, 0.069919, 0.108542, 0.10116, 0.398737, 0.400825, 0.408022, 0.160608, 0.093963, 0.060494, 0.354048, 0.141978, 0.389688, 0.407209, 0.398338, 0.073008, 0.105406, 0.122645, 0.117144, 0.116805, 0.119947, 0.12098]"
O=C1Nc2c(c([C@@H](O)C[NH2+]C(Cc3ccc(OC)cc3)(C)C)cc(O)c2)OC1,"[-0.672883, 0.58549, -0.395218, 0.152464, 0.071106, -0.04327, 0.211793, -0.602916, -0.067131, -0.265899, 0.355203, -0.265407, 0.079401, -0.11484, -0.241674, 0.256726, -0.255771, -0.129125, -0.223106, -0.127182, -0.426822, -0.426913, -0.301017, 0.338404, -0.568626, -0.324802, -0.211224, -0.087056, 0.397827, 0.057233, 0.407512, 0.130917, 0.121263, 0.341585, 0.361584, 0.112856, 0.111723, 0.110884, 0.128661, 0.102234, 0.113483, 0.101854, 0.13108, 0.114455, 0.131412, 0.138156, 0.136484, 0.13234, 0.134685, 0.137777, 0.15627, 0.464659, 0.165036, 0.122281, 0.136045]"
[O-]C(=O)COc1c2c(ccc1)C[C@@H]1[C@@H](CC[C@@H](O)CCCCC)[C@H](O)C[C@@H]1C2,"[-0.831103, 0.699368, -0.807442, -0.101816, -0.248836, 0.205567, -0.056668, 0.0831, -0.208775, -0.079468, -0.254371, -0.196646, -0.015693, -0.063783, -0.151361, -0.209518, 0.264001, -0.665098, -0.207692, -0.119322, -0.125861, -0.075457, -0.324471, 0.258485, -0.689278, -0.23643, 0.024941, -0.176941, 0.122931, 0.096876, 0.111682, 0.105543, 0.117579, 0.086838, 0.088845, 0.054221, 0.065674, 0.070181, 0.069711, 0.083343, 0.076358, 0.041209, 0.426884, 0.085576, 0.086325, 0.066894, 0.060852, 0.06234, 0.065987, 0.061075, 0.055632, 0.094282, 0.096127, 0.095521, 0.026031, 0.445444, 0.08535, 0.08345, 0.051125, 0.085758, 0.084925]"
O([C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2)C(c1ccccc1)c1ccccc1,"[-0.315419, 0.214637, -0.255344, 0.138907, -0.033631, -0.234045, 0.139776, -0.266608, -0.181778, -0.18516, 0.11106, 0.051549, -0.13581, -0.092522, -0.118569, -0.092216, -0.155576, 0.031948, -0.131656, -0.091318, -0.1114, -0.09419, -0.148632, 0.040761, 0.11662, 0.10938, 0.09004, 0.334673, 0.144213, 0.139589, 0.140233, 0.091769, 0.119634, 0.112728, 0.088791, 0.101951, 0.104975, 0.08919, 0.057732, 0.107216, 0.104126, 0.106576, 0.10619, 0.113017, 0.107527, 0.104447, 0.105664, 0.106872, 0.112084]"
O=C(N)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@@](O)(C1=O)C(O)=C1C(=O)c3c(O)cccc3[C@H](C)[C@H]1[C@@H]2O,"[-0.513912, 0.613456, -0.627573, -0.44054, 0.427268, -0.50022, -0.032666, 0.065755, -0.241985, -0.238886, -0.14697, 0.151387, -0.573585, 0.420157, -0.537279, 0.270507, -0.476881, -0.240044, 0.439396, -0.55298, -0.20883, 0.347539, -0.53929, -0.273756, -0.029391, -0.198416, 0.096808, 0.018966, -0.365334, -0.07338, 0.191075, -0.549733, 0.417212, 0.378982, 0.419065, 0.149684, 0.308156, 0.143026, 0.137526, 0.142087, 0.136945, 0.137586, 0.146962, 0.122377, 0.433817, 0.404677, 0.472736, 0.146905, 0.114698, 0.114626, 0.075546, 0.106764, 0.106119, 0.109595, 0.083205, 0.067244, 0.443795]"
FC(F)(F)C(F)(F)C(F)(F)F,"[-0.20787, 0.65351, -0.198213, -0.20616, 0.191355, -0.136748, -0.137118, 0.653702, -0.197981, -0.207234, -0.207243]"
[O-]C(=O)[C@@H]([NH3+])C,"[-0.791939, 0.665609, -0.805978, 0.118494, -0.461349, -0.387839, 0.098346, 0.406498, 0.381443, 0.395318, 0.128251, 0.126025, 0.127121]"
[O-]C(=O)C[N@H+]1CC[N@@H+](CC([O-])=O)CC[N@@H+](C[C@H](O)C)CC[N@@H+](CC([O-])=O)CC1,"[-0.755571, 0.713491, -0.809805, -0.22591, 0.023552, -0.08303, -0.087151, 0.024381, -0.221723, 0.718098, -0.808221, -0.770948, -0.070852, -0.086747, 0.019192, -0.130139, 0.288022, -0.614439, -0.412762, -0.085472, -0.108835, 0.071549, -0.229233, 0.698039, -0.724064, -0.756985, -0.098437, -0.076335, 0.170986, 0.17435, 0.325609, 0.163912, 0.112363, 0.156306, 0.118343, 0.333449, 0.166421, 0.173326, 0.140343, 0.120019, 0.153076, 0.15271, 0.330481, 0.136794, 0.143407, 0.05888, 0.350135, 0.129279, 0.126135, 0.126678, 0.119809, 0.094631, 0.140938, 0.13445, 0.343503, 0.154215, 0.175951, 0.152476, 0.156903, 0.148419, 0.116035]"
[NH+]1(C)CCC(=C2c3c(cccc3)C=Cc3c2cccc3)CC1,"[0.072166, -0.257021, -0.041239, -0.195514, 0.056219, -0.069858, 0.038463, 0.057823, -0.143269, -0.106095, -0.099992, -0.142188, -0.138829, -0.141162, 0.061045, 0.041784, -0.14943, -0.096053, -0.106726, -0.14504, -0.193799, -0.031707, 0.338274, 0.136977, 0.141949, 0.143772, 0.114539, 0.114033, 0.110932, 0.101719, 0.112603, 0.107894, 0.108002, 0.111451, 0.106638, 0.107013, 0.114974, 0.105551, 0.108221, 0.112808, 0.103665, 0.107307, 0.11431, 0.107783]"
Fc1cc2onc([C@@H]3CC[N@@H+](CCc4c(=O)n5c(nc4C)[C@@H](O)CCC5)CC3)c2cc1,"[-0.159984, 0.332208, -0.331534, 0.240636, -0.097325, -0.310334, 0.174793, -0.022743, -0.176772, -0.035894, -0.013786, -0.045519, -0.166399, -0.167729, 0.485043, -0.644747, -0.115103, 0.31377, -0.550346, 0.334029, -0.404308, 0.190986, -0.623496, -0.199272, -0.141602, -0.035809, -0.039785, -0.178205, -0.114764, -0.060439, -0.250034, 0.190713, 0.104131, 0.106894, 0.095143, 0.118371, 0.122468, 0.329711, 0.11335, 0.112649, 0.096239, 0.123595, 0.141866, 0.133526, 0.14961, 0.074316, 0.436315, 0.098037, 0.100964, 0.087524, 0.10289, 0.110997, 0.10053, 0.13284, 0.118696, 0.111424, 0.107055, 0.139838, 0.15477]"
O=C(Oc1c(C)c(C)c(OC[C@@H](O)C[NH2+]C(C)C)cc1C)C,"[-0.623112, 0.724459, -0.292327, 0.084628, 0.024434, -0.350386, -0.007486, -0.343939, 0.196276, -0.238113, -0.005686, 0.206697, -0.614071, -0.07812, -0.212899, 0.241932, -0.400173, -0.400269, -0.300493, 0.083063, -0.354746, -0.516138, 0.123944, 0.121926, 0.118466, 0.115805, 0.115098, 0.115405, 0.083543, 0.082204, 0.069434, 0.439166, 0.122662, 0.118771, 0.352003, 0.343032, 0.077113, 0.129693, 0.125993, 0.126862, 0.133348, 0.12091, 0.128846, 0.127993, 0.120829, 0.118189, 0.128407, 0.176656, 0.160481, 0.179686]"
O=C(c1c(O)cc(OC)cc1)c1ccccc1,"[-0.544843, 0.4325, -0.222466, 0.373685, -0.530453, -0.375398, 0.324115, -0.21713, -0.137607, -0.274744, -0.027234, -0.027913, -0.115244, -0.092731, -0.087424, -0.091592, -0.116909, 0.410776, 0.16331, 0.109141, 0.117803, 0.109301, 0.138482, 0.111034, 0.117004, 0.113409, 0.11175, 0.111877, 0.117501]"
S(C1=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@H]2[C@H]1C)[C@@H]1C[NH2+][C@H](C(=O)Nc2cc(C([O-])=O)ccc2)C1,"[-0.139642, -0.082601, 0.030754, 0.677595, -0.804612, -0.758183, -0.280307, 0.564555, -0.531844, -0.247562, 0.318097, -0.640053, -0.417563, 0.080554, 0.024517, -0.358365, 0.010487, -0.019068, -0.199173, 0.031999, 0.530112, -0.594609, -0.410216, 0.246483, -0.227986, -0.036801, 0.715658, -0.823594, -0.821863, -0.150566, -0.065952, -0.20584, -0.203305, 0.15139, 0.04918, 0.431334, 0.128874, 0.1188, 0.120749, 0.078034, 0.073176, 0.105738, 0.117412, 0.114584, 0.103497, 0.108904, 0.100791, 0.371738, 0.35566, 0.147089, 0.37089, 0.147181, 0.118504, 0.11, 0.124392, 0.113537, 0.127442]"
O=C1[C@@H](CC(C)C)C[N@H+]2[C@H](c3c(cc(OC)c(OC)c3)CC2)C1,"[-0.528902, 0.527864, -0.128554, -0.176057, 0.12109, -0.361292, -0.363309, -0.065948, -0.033867, 0.104453, -0.024463, 0.061422, -0.27921, 0.150551, -0.188868, -0.132116, 0.153004, -0.234498, -0.122424, -0.255655, -0.180169, -0.044889, -0.330962, 0.116364, 0.086126, 0.078415, 0.041921, 0.102841, 0.100293, 0.103436, 0.102975, 0.102981, 0.106924, 0.134425, 0.12727, 0.348262, 0.124343, 0.136752, 0.113337, 0.102375, 0.101594, 0.096003, 0.093471, 0.101305, 0.143057, 0.100834, 0.114577, 0.129615, 0.120539, 0.16258, 0.140187]"
O=c1[nH]c(N)nc2c1N[C@H]([C@H](O)[C@H](O)C)CN2,"[-0.732267, 0.505695, -0.470714, 0.626073, -0.715654, -0.691017, 0.363625, -0.16424, -0.459619, 0.088464, 0.128884, -0.606322, 0.226841, -0.637342, -0.396198, -0.012062, -0.387928, 0.399348, 0.390135, 0.404701, 0.282804, 0.052285, 0.045279, 0.412431, 0.045746, 0.436385, 0.119975, 0.120907, 0.117375, 0.071854, 0.092373, 0.342182]"
O=C1OCc2c1c(O)c(C/C=C(/CCC(=O)OCC[NH+]1CCOCC1)C)c(OC)c2C,"[-0.622292, 0.617159, -0.318728, 0.025844, 0.035406, -0.288722, 0.314913, -0.490097, -0.117733, -0.119401, -0.210746, 0.133748, -0.15868, -0.291453, 0.665806, -0.58536, -0.315933, 0.039562, -0.09387, 0.003669, -0.093948, 0.032887, -0.336432, 0.037684, -0.09648, -0.366701, 0.18185, -0.259943, -0.127557, -0.004065, -0.35346, 0.115168, 0.117025, 0.447307, 0.0912, 0.088132, 0.097016, 0.086191, 0.082613, 0.140771, 0.13763, 0.12404, 0.089461, 0.125683, 0.136364, 0.331808, 0.140543, 0.133991, 0.100199, 0.08048, 0.078311, 0.102753, 0.137153, 0.136751, 0.117302, 0.119202, 0.123302, 0.098581, 0.115443, 0.099934, 0.125488, 0.120821, 0.12241]"
O([C@](c1ncccc1)(c1ccccc1)C)CC[NH+](C)C,"[-0.357442, 0.242957, 0.192266, -0.432611, 0.101374, -0.149396, -0.026201, -0.175262, -0.003488, -0.129525, -0.087523, -0.094029, -0.086856, -0.124994, -0.430798, 0.049046, -0.075315, 0.071019, -0.241667, -0.239351, 0.090165, 0.126736, 0.119035, 0.129047, 0.117961, 0.109528, 0.109431, 0.109201, 0.114606, 0.136824, 0.134402, 0.140338, 0.082506, 0.087531, 0.104252, 0.11974, 0.344291, 0.132792, 0.144479, 0.113478, 0.148696, 0.140292, 0.142465]"
FC(F)(F)c1nc2c(c([C@H](O)[C@@H]3[NH2+]CCCC3)c1)cccc2C(F)(F)F,"[-0.243914, 0.73918, -0.249728, -0.249899, 0.070776, -0.349558, 0.208346, 0.007746, 0.058987, 0.159134, -0.553285, 0.079863, -0.20789, 0.002634, -0.160849, -0.12238, -0.185208, -0.196833, -0.103801, -0.079239, -0.055747, -0.202733, 0.781036, -0.260456, -0.256872, -0.261509, 0.088406, 0.443276, 0.105339, 0.34408, 0.365744, 0.104902, 0.101425, 0.096306, 0.091548, 0.078285, 0.083925, 0.095532, 0.094734, 0.161408, 0.114974, 0.126351, 0.135962]"
Clc1ccc(-c2c(N)nc(N)nc2CC)cc1,"[-0.157718, 0.150912, -0.161276, -0.118664, 0.092069, -0.25342, 0.477765, -0.661063, -0.678605, 0.629364, -0.719564, -0.66535, 0.306891, -0.141244, -0.307989, -0.120145, -0.162012, 0.13633, 0.121305, 0.365215, 0.376648, 0.374225, 0.374838, 0.084328, 0.086141, 0.101245, 0.106775, 0.102403, 0.123478, 0.137117]"
O1c2c(c(O)cc(CCCCC)c2)[C@@H]2C=C(C)CC[C@H]2C1(C)C,"[-0.333163, 0.250602, -0.197151, 0.311855, -0.515727, -0.375455, 0.154168, -0.161722, -0.122421, -0.127873, -0.074782, -0.329372, -0.344171, 0.033071, -0.259812, 0.132625, -0.377879, -0.15774, -0.134584, -0.094483, 0.360236, -0.422979, -0.427949, 0.45532, 0.137585, 0.0846, 0.083828, 0.071109, 0.07038, 0.067134, 0.067051, 0.061344, 0.061349, 0.093478, 0.096534, 0.096121, 0.119683, 0.062486, 0.097718, 0.112493, 0.112217, 0.114838, 0.081873, 0.085319, 0.076817, 0.075312, 0.075815, 0.125445, 0.122931, 0.123417, 0.129168, 0.123837, 0.129505]"
Clc1c(S(=O)(=O)N)cc(C(=O)NN2c3c(cccc3)C[C@@H]2C)cc1,"[-0.096152, 0.163456, -0.178091, 1.283093, -0.643132, -0.669569, -0.812203, -0.069767, -0.038142, 0.511058, -0.632533, -0.333002, -0.095547, 0.086289, 0.049969, -0.143903, -0.114777, -0.097527, -0.172805, -0.217425, 0.15266, -0.394686, -0.057541, -0.139147, 0.406953, 0.406022, 0.13309, 0.331448, 0.117996, 0.107458, 0.11049, 0.12969, 0.101762, 0.109798, 0.068743, 0.115366, 0.119106, 0.101014, 0.14487, 0.155618]"
O=c1[nH]c(N)nc2n(COCCO)cnc12,"[-0.69059, 0.552093, -0.460044, 0.626686, -0.709739, -0.617574, 0.288694, -0.067891, 0.152817, -0.308504, 0.033732, 0.100772, -0.639812, 0.141694, -0.494284, -0.103215, 0.407929, 0.398875, 0.388597, 0.076681, 0.081038, 0.06693, 0.067825, 0.059643, 0.06091, 0.44418, 0.142558]"
Cl[C@H](OC(F)F)C(F)(F)F,"[-0.165345, 0.075993, -0.349545, 0.592953, -0.230229, -0.218269, 0.725724, -0.234034, -0.241951, -0.229448, 0.18094, 0.093211]"
Fc1c(N2CC(=NOC)[C@H](C[NH3+])C2)nc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.131248, 0.153739, 0.240446, -0.091777, -0.098064, 0.21006, -0.288793, -0.11836, -0.159118, -0.077378, 0.034899, -0.431221, -0.065049, -0.441886, 0.299545, -0.035791, 0.082386, -0.253528, -0.241141, 0.037384, -0.274476, 0.739471, -0.823279, -0.821866, 0.41836, -0.674063, -0.155349, -0.16479, 0.108839, 0.108372, 0.103053, 0.099918, 0.118866, 0.116804, 0.085454, 0.111825, 0.402035, 0.396427, 0.385179, 0.093762, 0.094195, 0.089478, 0.133022, 0.128313, 0.12472, 0.126884, 0.144923, 0.158821]"
O=C(OCC[NH+](CC)CC)c1cc(N)c(OCCC)cc1,"[-0.627327, 0.605061, -0.270936, 0.039879, -0.076291, -0.018301, 0.011655, -0.362465, 0.010756, -0.360433, -0.103901, -0.206954, 0.1893, -0.694887, 0.177158, -0.231474, 0.061393, -0.107189, -0.326466, -0.228637, -0.099232, 0.084492, 0.09832, 0.128404, 0.125517, 0.332401, 0.106738, 0.111068, 0.131631, 0.128291, 0.122087, 0.104745, 0.110213, 0.117064, 0.121688, 0.135221, 0.130978, 0.357169, 0.319988, 0.06769, 0.071965, 0.079738, 0.078058, 0.103913, 0.100399, 0.101765, 0.134748, 0.115]"
Fc1cc2onc([C@@H]3CC[N@H+](CCc4c(=O)n5c(nc4C)CCCC5)CC3)c2cc1,"[-0.159738, 0.33081, -0.33578, 0.241318, -0.097329, -0.3092, 0.172101, -0.003037, -0.173, -0.045026, 0.026758, -0.042593, -0.164013, -0.179246, 0.479758, -0.625633, -0.131052, 0.400512, -0.56918, 0.33136, -0.400764, -0.232153, -0.100018, -0.149331, -0.01698, -0.036812, -0.172892, -0.117347, -0.053029, -0.246838, 0.196185, 0.105022, 0.097371, 0.104207, 0.115986, 0.122218, 0.334521, 0.119697, 0.106966, 0.106334, 0.106234, 0.1416, 0.141383, 0.132578, 0.122532, 0.116016, 0.082017, 0.079338, 0.09465, 0.083853, 0.09305, 0.092552, 0.107608, 0.101845, 0.098535, 0.091173, 0.132559, 0.152346]"
s1c(N)nc(C(=[NH+]OCC([O-])=O)C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(C=C)CS[C@H]23)c1,"[0.037535, 0.410419, -0.651047, -0.560229, 0.171886, 0.046141, -0.179486, -0.107918, -0.149981, 0.707828, -0.546619, -0.629638, 0.540867, -0.602244, -0.396396, 0.023936, 0.495554, -0.518881, -0.168596, -0.023849, 0.688935, -0.791141, -0.799747, 0.011241, -0.074193, -0.326235, -0.163051, -0.148863, 0.041584, -0.274982, 0.396455, 0.397333, 0.414436, 0.146551, 0.156482, 0.348731, 0.13468, 0.103222, 0.142247, 0.139043, 0.117578, 0.138772, 0.11298, 0.188658]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@](O)([C@H]([N@H+](CC=C)CC3)C4)CC1,"[-0.542789, 0.499277, 0.028305, -0.285501, 0.102579, 0.230696, -0.543578, -0.232001, -0.149943, 0.059445, -0.12777, 0.01459, 0.271527, -0.574523, 0.016497, -0.030701, -0.052285, -0.067261, -0.316356, -0.035613, -0.178242, -0.224618, -0.211474, -0.245291, 0.140456, 0.466441, 0.145381, 0.118589, 0.437166, 0.132445, 0.313065, 0.134658, 0.129991, 0.128523, 0.140463, 0.144906, 0.098024, 0.111584, 0.103402, 0.114952, 0.125802, 0.120598, 0.1238, 0.10331, 0.125025, 0.136448]"
O=C(OC[C@H](O)COc1c(OC)cccc1)N,"[-0.75144, 0.818981, -0.345491, 0.012669, 0.192178, -0.639636, -0.026142, -0.241623, 0.154358, 0.143632, -0.193242, -0.133578, -0.22655, -0.115863, -0.116941, -0.211631, -0.756957, 0.088569, 0.088692, 0.056588, 0.428912, 0.084827, 0.087954, 0.112185, 0.101214, 0.100637, 0.129008, 0.109119, 0.105524, 0.128289, 0.403996, 0.411764]"
ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc([N+]([O-])=O)cc1)CO,"[-0.128174, 0.033317, -0.125872, 0.533825, -0.610356, -0.41267, 0.093844, 0.156748, -0.610344, 0.064334, -0.128669, -0.097933, 0.044302, 0.602256, -0.433309, -0.433715, -0.106403, -0.111191, 0.06964, -0.615959, 0.174087, 0.345241, 0.092595, 0.059517, 0.438404, 0.137851, 0.14033, 0.142543, 0.124504, 0.06862, 0.055145, 0.437494]"
O=C(Nc1c(C)cccc1C)C[NH+](CC)CC,"[-0.626278, 0.576564, -0.400078, 0.089146, 0.089239, -0.365608, -0.173866, -0.094007, -0.17346, 0.086953, -0.366043, -0.204049, 0.003804, 0.007577, -0.366009, 0.009963, -0.358418, 0.36123, 0.122745, 0.124218, 0.118134, 0.11186, 0.108031, 0.112968, 0.118069, 0.122264, 0.117175, 0.169363, 0.168536, 0.318213, 0.100473, 0.107089, 0.129853, 0.119464, 0.137114, 0.11469, 0.108526, 0.115926, 0.128043, 0.130585]"
O(c1c(OCCOC)cc2c(Nc3cc(C#C)ccc3)ncnc2c1)CCOC,"[-0.21251, 0.193765, 0.157559, -0.26689, 0.040728, 0.041322, -0.309953, -0.134875, -0.223696, -0.110029, 0.405201, -0.36733, 0.242472, -0.226675, 0.125199, -0.036413, -0.378186, -0.154194, -0.067781, -0.190822, -0.51103, 0.279797, -0.553873, 0.266278, -0.316771, 0.018115, 0.035367, -0.321236, -0.123312, 0.059998, 0.082863, 0.060694, 0.06899, 0.104473, 0.088337, 0.087471, 0.166058, 0.340824, 0.145693, 0.277807, 0.121795, 0.115836, 0.124167, 0.083486, 0.144079, 0.095128, 0.094332, 0.077389, 0.081248, 0.102633, 0.08793, 0.088546]"
[NH3+][C@H]1[C@@H](c2ccccc2)C1,"[-0.447503, 0.127542, -0.105212, 0.079312, -0.155483, -0.093776, -0.109398, -0.09566, -0.147052, -0.296644, 0.406544, 0.395863, 0.386842, 0.108247, 0.114242, 0.117142, 0.107283, 0.107908, 0.108276, 0.10933, 0.136385, 0.145813]"
s1c(C/C(C([O-])=O)=C\c2n(Cc3ccc(C([O-])=O)cc3)c(CCCC)nc2)ccc1,"[0.030879, 0.050651, -0.176203, -0.037455, 0.683155, -0.814642, -0.831697, -0.179625, 0.098599, -0.067938, -0.071208, 0.070061, -0.128374, -0.11817, -0.056436, 0.714211, -0.825683, -0.825698, -0.119446, -0.145558, 0.313585, -0.214651, -0.107881, -0.073012, -0.32881, -0.558731, -0.074, -0.189945, -0.121525, -0.206001, 0.105639, 0.10228, 0.123198, 0.117684, 0.107228, 0.098516, 0.11996, 0.12016, 0.120362, 0.109257, 0.091202, 0.065668, 0.072869, 0.065813, 0.065729, 0.098997, 0.09622, 0.099036, 0.112774, 0.133707, 0.127509, 0.157741]"
S(=O)(=O)(Nc1ccc([C@H](O)C[NH2+]C(C)C)cc1)C,"[1.340973, -0.664804, -0.671193, -0.56027, 0.267493, -0.201602, -0.121941, -0.019287, 0.204412, -0.614678, -0.094367, -0.209822, 0.242108, -0.400271, -0.397383, -0.119243, -0.20961, -0.573882, 0.379272, 0.135863, 0.126195, 0.070635, 0.426647, 0.118157, 0.118384, 0.334511, 0.357807, 0.07737, 0.129139, 0.131908, 0.121266, 0.127917, 0.124099, 0.125534, 0.116269, 0.118729, 0.224458, 0.219579, 0.219627]"
[O-]C(=O)[C@@]([NH3+])(Cc1ccc(O)cc1)C,"[-0.751796, 0.64127, -0.796541, 0.221303, -0.486211, -0.238364, 0.079558, -0.117609, -0.255431, 0.328417, -0.577924, -0.240349, -0.136835, -0.414317, 0.407919, 0.380167, 0.390535, 0.114723, 0.101625, 0.108266, 0.138208, 0.462058, 0.128991, 0.112998, 0.133676, 0.133607, 0.132056]"
O=C1c2c(c(OC[C@@H](O)C[NH2+]C(C)(C)C)ccc2)CCC1,"[-0.600747, 0.510067, -0.094536, 0.017732, 0.200134, -0.237211, -0.019248, 0.200036, -0.602264, -0.066755, -0.268532, 0.393265, -0.430777, -0.428295, -0.425915, -0.206341, -0.079536, -0.126315, -0.165819, -0.106327, -0.262564, 0.089193, 0.092014, 0.068184, 0.428477, 0.121472, 0.123274, 0.342528, 0.364085, 0.135107, 0.140837, 0.130393, 0.132984, 0.134506, 0.133258, 0.128339, 0.135459, 0.13826, 0.136305, 0.118881, 0.106235, 0.095841, 0.095926, 0.084806, 0.079732, 0.129705, 0.114147]"
O=C1NC(=O)C([C@@H](CCC)C)(CC)C(=O)N1,"[-0.662029, 0.755611, -0.517323, 0.588442, -0.56861, -0.151328, 0.065288, -0.174306, -0.06685, -0.326615, -0.363217, -0.092329, -0.328799, 0.590851, -0.548917, -0.507032, 0.420466, 0.058322, 0.081928, 0.074386, 0.066636, 0.067564, 0.098905, 0.097679, 0.10127, 0.118523, 0.116617, 0.109419, 0.086042, 0.089239, 0.103972, 0.102397, 0.108768, 0.405029]"
Fc1c(=O)[nH]c(=O)[nH]c1,"[-0.12434, 0.024548, 0.518703, -0.638734, -0.456089, 0.712274, -0.707971, -0.358363, 0.019213, 0.406141, 0.412454, 0.192164]"
O(c1ccc([C@H](C2(O)CCCCC2)C[NH+](C)C)cc1)C,"[-0.255753, 0.257868, -0.236117, -0.113491, 0.041714, -0.120488, 0.336716, -0.647369, -0.233248, -0.115127, -0.131668, -0.105752, -0.232362, -0.06684, 0.077097, -0.245007, -0.232641, -0.121882, -0.214252, -0.128795, 0.128249, 0.114309, 0.095921, 0.414589, 0.085835, 0.089419, 0.07471, 0.064656, 0.071046, 0.069122, 0.069842, 0.071477, 0.093347, 0.08799, 0.116385, 0.099236, 0.337769, 0.142501, 0.149695, 0.140059, 0.122214, 0.148523, 0.135869, 0.119313, 0.128537, 0.10157, 0.101761, 0.113451]"
Clc1ccc([C@@H]([N@H+]2CC[N@@H+](Cc3cc(C)ccc3)CC2)c2ccccc2)cc1,"[-0.145593, 0.155128, -0.148836, -0.121699, 0.033638, 0.013105, -0.038675, -0.065826, -0.076383, 0.00437, -0.110856, 0.069782, -0.21433, 0.170102, -0.380961, -0.166089, -0.08301, -0.172622, -0.064929, -0.070534, 0.030543, -0.148156, -0.08203, -0.099818, -0.087572, -0.140782, -0.111031, -0.156482, 0.138863, 0.139531, 0.125975, 0.319364, 0.152559, 0.12845, 0.164116, 0.148082, 0.32714, 0.147547, 0.138012, 0.127764, 0.12276, 0.120693, 0.121192, 0.113197, 0.10796, 0.13457, 0.126185, 0.149836, 0.137617, 0.147674, 0.1284, 0.112879, 0.112133, 0.111658, 0.130312, 0.13693, 0.138147]"
Oc1c(O)ccc([C@@H](O)C[NH3+])c1,"[-0.540367, 0.213775, 0.195348, -0.545021, -0.230935, -0.149181, 0.00716, 0.193931, -0.616311, -0.017138, -0.427467, -0.266623, 0.447329, 0.477648, 0.14252, 0.101212, 0.049356, 0.435544, 0.106818, 0.106093, 0.387094, 0.397233, 0.398115, 0.133867]"
[O-]C(=O)CCc1oc(-c2ccccc2)c(-c2ccccc2)n1,"[-0.866901, 0.751515, -0.817246, -0.269221, -0.211003, 0.43718, -0.216075, 0.103568, 0.027989, -0.121365, -0.093912, -0.099957, -0.093976, -0.131123, 0.077389, 0.054627, -0.137704, -0.094911, -0.100927, -0.096299, -0.131936, -0.547316, 0.121784, 0.11697, 0.11881, 0.120735, 0.108515, 0.109615, 0.107992, 0.111648, 0.11596, 0.110742, 0.110618, 0.10716, 0.108406, 0.108648]"
O=C(N(c1cc(-c2n3ncc(C#N)c3ncc2)ccc1)CC)C,"[-0.688457, 0.609651, -0.19345, 0.183755, -0.205702, 0.035407, 0.197727, 0.112076, -0.334965, 0.0456, -0.174933, 0.360227, -0.545527, 0.275164, -0.41959, 0.173388, -0.246033, -0.133742, -0.065904, -0.15462, 0.02362, -0.359984, -0.483257, 0.14614, 0.174721, 0.119009, 0.177071, 0.123625, 0.119423, 0.132916, 0.080428, 0.092969, 0.112917, 0.121908, 0.112603, 0.154674, 0.157487, 0.163658]"
n1c(N)c2ncn(CC(C)C)c2c2c1cccc2,"[-0.63321, 0.428815, -0.671543, 0.007431, -0.501404, 0.121923, -0.000972, -0.067384, 0.101558, -0.367286, -0.359944, 0.069936, -0.053222, 0.226461, -0.188532, -0.085704, -0.123096, -0.130452, 0.373589, 0.372537, 0.143173, 0.091144, 0.099161, 0.057898, 0.112922, 0.100106, 0.110669, 0.109114, 0.105196, 0.111405, 0.113464, 0.108545, 0.108918, 0.108783]"
O=c1[nH]c(N)nc2c1N[C@H]([C@@H](O)[C@H](O)C)CN2,"[-0.733927, 0.507467, -0.458112, 0.626477, -0.708621, -0.694138, 0.368604, -0.173342, -0.446509, 0.070658, 0.131604, -0.629236, 0.238345, -0.62076, -0.416394, -0.021377, -0.363761, 0.387707, 0.398452, 0.38938, 0.261183, 0.058454, 0.042034, 0.404706, 0.052684, 0.443821, 0.121661, 0.124237, 0.124396, 0.074401, 0.097857, 0.342047]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)c3c(OCC)ccc4c3cccc4)[C@@H]12,"[-0.16864, 0.22327, -0.40228, -0.392521, -0.067859, 0.694408, -0.787391, -0.83369, -0.221482, 0.492457, -0.536775, 0.011276, -0.4053, 0.602678, -0.655518, -0.244299, 0.255497, -0.242046, 0.1182, -0.362809, -0.225568, -0.094877, 0.045406, 0.07136, -0.15449, -0.086881, -0.113507, -0.142219, 0.044266, 0.12845, 0.127012, 0.121021, 0.128448, 0.133534, 0.11577, 0.11022, 0.130702, 0.310438, 0.072022, 0.06446, 0.115719, 0.119046, 0.105561, 0.134711, 0.119789, 0.106039, 0.11036, 0.108524, 0.1152, 0.10231]"
o1ncc2c1C=C1[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@](O)(C#C)CC4)CC3)CC1)C2,"[-0.08482, -0.359081, 0.001318, -0.055955, 0.213363, -0.282762, 0.121941, 0.122268, -0.385496, -0.055495, -0.031759, -0.044063, 0.085958, -0.363458, 0.332822, -0.635975, -0.079321, -0.366986, -0.217715, -0.152811, -0.17383, -0.145349, -0.147729, -0.171477, -0.182137, 0.166071, 0.142444, 0.113703, 0.116376, 0.116797, 0.057925, 0.061666, 0.057823, 0.111658, 0.110124, 0.110852, 0.443666, 0.273151, 0.098829, 0.092621, 0.079073, 0.078113, 0.0773, 0.070426, 0.077153, 0.073313, 0.077609, 0.078898, 0.08979, 0.092164, 0.090519, 0.100484]"
S1c2c(cc(C(F)(F)F)cc2)N(CCC[N@H+]2CC[N@H+](C)CC2)c2c1cccc2,"[-0.040924, -0.008162, 0.149803, -0.17408, -0.132121, 0.766419, -0.252988, -0.259468, -0.261346, -0.104887, -0.117685, -0.199697, -0.034566, -0.18798, -0.036733, -0.013445, -0.083562, -0.074342, 0.039038, -0.242565, -0.073887, -0.07617, 0.138205, -0.023831, -0.131676, -0.107642, -0.093225, -0.180282, 0.148918, 0.129762, 0.134922, 0.098357, 0.094784, 0.100288, 0.096955, 0.119191, 0.125853, 0.33467, 0.149956, 0.151432, 0.147795, 0.141416, 0.339996, 0.142249, 0.150556, 0.142628, 0.144356, 0.147067, 0.148391, 0.14601, 0.124838, 0.112494, 0.111415, 0.133502]"
Fc1c(Cn2nnc(C(=O)N)c2)c(F)ccc1,"[-0.15195, 0.281985, -0.178512, -0.070486, 0.171035, -0.17443, -0.26292, -0.021442, 0.616014, -0.721983, -0.673829, -0.085362, 0.275087, -0.145916, -0.256343, -0.017672, -0.258291, 0.131892, 0.147812, 0.370901, 0.409227, 0.183695, 0.15409, 0.121893, 0.155507]"
O=C1C=C2[C@@](C)([C@H]3[C@@H](O)C[C@]4(C)[C@@](O)(C(=O)CO)CC[C@H]4[C@@H]3CC2)CC1,"[-0.643382, 0.544765, -0.349515, 0.178604, 0.115632, -0.385216, -0.131781, 0.254159, -0.59279, -0.268455, 0.095427, -0.386483, 0.187791, -0.623132, 0.424832, -0.503052, 0.006963, -0.605039, -0.2092, -0.152729, -0.048863, -0.03499, -0.142858, -0.177742, -0.165471, -0.254913, 0.135974, 0.118849, 0.117782, 0.109542, 0.073729, 0.043146, 0.378042, 0.091833, 0.089041, 0.123322, 0.118446, 0.121098, 0.439518, 0.097589, 0.105612, 0.422505, 0.088613, 0.103002, 0.08296, 0.083017, 0.069932, 0.066475, 0.087303, 0.082752, 0.096808, 0.106585, 0.085236, 0.091184, 0.112269, 0.125278]"
O=C(N1CCN(c2nc(N)c3c(n2)cc(OC)c(OC)c3)CC1)[C@@H]1OCCC1,"[-0.657562, 0.461887, -0.160472, -0.052175, -0.030986, -0.188385, 0.502295, -0.638122, 0.483737, -0.641714, -0.143682, 0.266074, -0.633538, -0.320393, 0.198071, -0.21, -0.12483, 0.122158, -0.254476, -0.132741, -0.199783, -0.034553, -0.03792, 0.08989, -0.36122, 0.074341, -0.146031, -0.178638, 0.088664, 0.104213, 0.073472, 0.088701, 0.381291, 0.37699, 0.142075, 0.102675, 0.097993, 0.103504, 0.111337, 0.09325, 0.10197, 0.154301, 0.079833, 0.09057, 0.088499, 0.099401, 0.081661, 0.071292, 0.045238, 0.08939, 0.086509, 0.09804, 0.097898]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@](O)([C@H]([N@H+](CC2CC2)CC3)C4)CC1,"[-0.544519, 0.503035, 0.045032, -0.290022, 0.102052, 0.229782, -0.544125, -0.229498, -0.145076, 0.058455, -0.125028, 0.003745, 0.274384, -0.578096, 0.012031, -0.025789, -0.059619, -0.03902, -0.241508, -0.229287, -0.033263, -0.183965, -0.222289, -0.211482, -0.252802, 0.138118, 0.467709, 0.142866, 0.115847, 0.442127, 0.132319, 0.310595, 0.118118, 0.12467, 0.106408, 0.115069, 0.116818, 0.117266, 0.118042, 0.101645, 0.106705, 0.104588, 0.115978, 0.122212, 0.120364, 0.127719, 0.10269, 0.124174, 0.134824]"
O=c1n(-c2ccccc2)cc(C)cc1,"[-0.707806, 0.507881, -0.069583, 0.161535, -0.16347, -0.08879, -0.099241, -0.085243, -0.177347, -0.049853, 0.076524, -0.366295, -0.051533, -0.275733, 0.133203, 0.114853, 0.110588, 0.114045, 0.134398, 0.138738, 0.121486, 0.119834, 0.123748, 0.129212, 0.148848]"
OC([C@H](/C=C/[C@H]([C@@H]1[C@]2(C)[C@H](/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC2)CC1)C)C)(C)C,"[-0.68234, 0.414388, -0.006261, -0.127041, -0.139139, 0.053678, -0.054568, 0.14171, -0.380111, -0.061839, 0.081216, -0.194707, -0.20638, 0.100869, -0.262614, 0.286984, -0.681458, -0.262872, 0.28215, -0.664542, -0.249533, -0.164733, -0.110204, -0.188952, -0.15163, -0.159503, -0.35446, -0.348364, -0.438997, -0.432058, 0.437501, 0.061993, 0.094538, 0.090056, 0.051029, 0.051865, 0.110502, 0.102643, 0.113194, 0.064131, 0.090884, 0.100514, 0.104333, 0.095915, 0.02971, 0.447072, 0.096443, 0.094745, 0.030942, 0.433396, 0.099768, 0.104799, 0.080162, 0.080574, 0.06997, 0.06836, 0.070028, 0.073475, 0.072053, 0.071808, 0.072646, 0.069961, 0.097659, 0.100219, 0.10513, 0.105295, 0.096816, 0.105854, 0.115301, 0.117046, 0.119248, 0.117908, 0.121704, 0.124121]"
Clc1ccc([C@@H](c2ncccc2)CC[NH+](C)C)cc1,"[-0.155711, 0.150527, -0.1596, -0.125168, 0.064094, -0.071813, 0.244691, -0.426, 0.103616, -0.154895, -0.027461, -0.187744, -0.189722, -0.051401, 0.122708, -0.255143, -0.254025, -0.113949, -0.157217, 0.138345, 0.120435, 0.092176, 0.08803, 0.124221, 0.122124, 0.118779, 0.097976, 0.076677, 0.092093, 0.117632, 0.337668, 0.142274, 0.141107, 0.148671, 0.149207, 0.141194, 0.139458, 0.120865, 0.135279]"
O=C(c1cnccc1)C(c1cnccc1)(C)C,"[-0.519074, 0.434253, -0.070786, 0.083851, -0.401952, 0.11365, -0.132893, -0.043007, 0.08263, 0.016282, 0.063798, -0.418253, 0.095098, -0.135491, -0.08434, -0.373737, -0.386417, 0.107524, 0.098083, 0.138462, 0.132646, 0.094466, 0.09325, 0.130324, 0.128467, 0.131612, 0.122311, 0.133346, 0.121259, 0.116265, 0.128372]"
O=C1OC(C)(C)C(=O)N1C,"[-0.621924, 0.702021, -0.346111, 0.288646, -0.418687, -0.416839, 0.46744, -0.52887, -0.192558, -0.198071, 0.147327, 0.144988, 0.142124, 0.141997, 0.146795, 0.14392, 0.133681, 0.129112, 0.13501]"
Clc1cc2nccc(N[C@@H](CCC[NH+](CC)CC)C)c2cc1,"[-0.141178, 0.171669, -0.249479, 0.246872, -0.563802, 0.145345, -0.313117, 0.262925, -0.378938, 0.208862, -0.172469, -0.149602, -0.050412, -0.020848, 0.008486, -0.36145, 0.010412, -0.35683, -0.391714, -0.084401, -0.096334, -0.174775, 0.141604, 0.090108, 0.136422, 0.315646, 0.055407, 0.091926, 0.087994, 0.08717, 0.095627, 0.111047, 0.110583, 0.326802, 0.101903, 0.107953, 0.120354, 0.136758, 0.120068, 0.106763, 0.10533, 0.130886, 0.115291, 0.126211, 0.119478, 0.114748, 0.114496, 0.141975, 0.138227]"
O(c1ccc(CCOC)cc1)C[C@H](O)C[NH2+]C(C)C,"[-0.267818, 0.255934, -0.244999, -0.127525, 0.076109, -0.216229, 0.073734, -0.324343, -0.129147, -0.128313, -0.220757, -0.012596, 0.199109, -0.605921, -0.077187, -0.213093, 0.240468, -0.399999, -0.399185, 0.129674, 0.114872, 0.093558, 0.090628, 0.053216, 0.063782, 0.103941, 0.087412, 0.088737, 0.110502, 0.13353, 0.085436, 0.087039, 0.062859, 0.426335, 0.120477, 0.123072, 0.3451, 0.356123, 0.078284, 0.134054, 0.129006, 0.121974, 0.130131, 0.126466, 0.12555]"
O=C1N([C@@H]2C(=O)NC(=O)CC2)C(=O)c2c1cccc2,"[-0.531645, 0.529184, -0.271784, 0.011651, 0.574832, -0.584497, -0.470427, 0.648881, -0.639262, -0.283506, -0.151601, 0.524023, -0.514536, -0.07801, -0.075955, -0.068008, -0.070013, -0.066298, -0.067448, 0.143501, 0.407948, 0.141999, 0.156174, 0.114453, 0.097931, 0.136326, 0.127115, 0.122837, 0.136133]"
O([C@H]1O[C@H]([C@@H]([NH2+]C)C)CC[C@H]1[NH3+])[C@H]1[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(C)[C@@H]([NH2+]C)[C@@H]2O)[C@H]([NH3+])C[C@@H]1[NH3+],"[-0.324491, 0.305045, -0.399209, 0.154605, 0.097902, -0.17288, -0.226947, -0.406826, -0.191455, -0.184506, 0.096425, -0.419418, 0.070843, 0.124041, -0.504739, 0.063936, -0.37415, 0.29104, -0.266904, -0.036174, 0.291411, -0.551102, -0.464106, -0.010751, -0.122645, -0.218232, 0.089999, -0.448548, 0.140232, -0.438319, -0.268126, 0.136817, -0.431043, 0.04812, 0.070598, 0.07269, 0.337053, 0.25301, 0.18712, 0.146056, 0.161773, 0.181556, 0.172558, 0.158317, 0.168382, 0.114845, 0.151993, 0.113366, 0.107808, 0.373028, 0.327881, 0.349062, 0.079557, 0.066801, 0.357224, 0.083027, 0.069908, 0.057607, 0.13745, 0.430004, 0.171123, 0.138289, 0.180932, 0.054885, 0.314965, 0.33158, 0.179067, 0.162325, 0.126296, 0.130317, 0.324723, 0.110411, 0.382288, 0.375684, 0.354244, 0.151673, 0.118978, 0.110107, 0.353032, 0.384339, 0.366224]"
O=C1N([C@H]2C(=O)NC(=O)CC2)C(=O)c2c1cccc2,"[-0.529821, 0.522512, -0.256272, 0.003153, 0.573424, -0.579954, -0.468794, 0.645892, -0.637054, -0.285501, -0.151527, 0.520801, -0.512539, -0.07751, -0.078048, -0.066348, -0.067704, -0.065572, -0.064321, 0.140139, 0.406927, 0.155233, 0.143133, 0.100197, 0.115719, 0.135988, 0.123622, 0.122843, 0.131384]"
Clc1ccc([C@@H]2CC[C@@H](C3=C(O)C(=O)c4c(cccc4)C3=O)CC2)cc1,"[-0.164657, 0.142822, -0.166756, -0.125931, 0.069851, -0.007155, -0.154451, -0.153517, 0.032481, -0.154916, 0.184928, -0.455643, 0.370881, -0.471421, -0.058749, -0.048565, -0.085964, -0.062428, -0.079599, -0.074685, 0.41381, -0.502229, -0.155392, -0.148592, -0.136744, -0.160767, 0.134512, 0.114969, 0.062146, 0.075113, 0.075853, 0.075571, 0.07807, 0.063936, 0.444749, 0.114699, 0.123278, 0.12405, 0.118897, 0.078471, 0.07472, 0.074445, 0.074383, 0.11595, 0.129579]"
Clc1c(NC(=O)NC2CC2)ccc(Oc2c3c(ncc2)cc(OC)c(C(=O)N)c3)c1,"[-0.103352, 0.072425, 0.18182, -0.469401, 0.706126, -0.700785, -0.48741, 0.149647, -0.271698, -0.261435, -0.14757, -0.186337, 0.244388, -0.225302, 0.288007, -0.093044, 0.264339, -0.506324, 0.169348, -0.305321, -0.32553, 0.267568, -0.201326, -0.133557, -0.155328, 0.644235, -0.729781, -0.684069, -0.084709, -0.258638, 0.354462, 0.359075, 0.074184, 0.123376, 0.116308, 0.127, 0.117623, 0.131408, 0.14671, 0.098111, 0.149044, 0.142225, 0.117986, 0.110869, 0.110196, 0.391313, 0.379623, 0.121994, 0.171509]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)O[C@H](CCC)O[C@@H]4C[C@H]3[C@@H]1CC2,"[-0.655378, 0.51596, -0.324071, 0.157559, 0.109613, -0.378215, -0.030545, -0.252674, -0.117584, 0.240416, -0.590651, -0.256279, 0.110932, -0.389761, 0.07252, 0.403214, -0.464459, -0.018119, -0.597343, -0.342529, 0.381157, -0.238639, -0.063747, -0.325875, -0.382626, 0.146983, -0.23485, -0.047733, -0.032904, -0.14225, -0.179213, 0.1376, 0.124955, 0.118574, 0.121934, 0.117607, 0.136696, 0.079645, 0.046445, 0.380877, 0.08801, 0.094555, 0.127139, 0.126976, 0.122007, 0.125047, 0.105186, 0.425991, 0.028137, 0.10054, 0.100922, 0.067391, 0.067932, 0.101742, 0.098111, 0.100372, 0.074629, 0.101111, 0.104565, 0.055683, 0.068791, 0.083773, 0.090126, 0.099106, 0.10492]"
O=C(N)c1c(O)ccc([C@H](O)C[NH2+][C@H](CCc2ccccc2)C)c1,"[-0.674298, 0.61686, -0.685463, -0.206101, 0.341546, -0.54995, -0.227164, -0.082727, -0.012162, 0.197784, -0.607965, -0.074708, -0.213364, 0.196179, -0.193437, -0.162024, 0.106535, -0.165632, -0.09695, -0.120951, -0.097274, -0.163836, -0.399094, -0.129379, 0.390274, 0.398624, 0.406703, 0.14021, 0.116897, 0.058629, 0.440112, 0.122403, 0.114272, 0.338611, 0.360208, 0.082234, 0.094619, 0.098761, 0.085395, 0.088147, 0.109394, 0.105175, 0.106439, 0.105958, 0.112885, 0.134073, 0.131415, 0.126215, 0.13592]"
Clc1c2scc(CO[C@@H](c3c(Cl)cc(Cl)cc3)Cn3cncc3)c2ccc1,"[-0.121875, 0.114565, -0.06896, 0.038466, -0.205731, 0.020341, 0.037115, -0.301911, 0.140689, -0.036252, 0.134705, -0.08892, -0.23297, 0.176477, -0.134343, -0.167421, -0.09416, -0.122896, 0.051488, 0.10165, -0.54881, -0.040018, -0.128736, 0.031813, -0.138344, -0.084503, -0.166469, 0.154768, 0.081268, 0.078853, 0.070892, 0.15993, 0.143082, 0.128914, 0.118196, 0.106684, 0.136856, 0.126003, 0.153384, 0.117473, 0.118661, 0.140043]"
O=C(NC[C@@H](O)c1c(OC)ccc(OC)c1)C[NH3+],"[-0.665371, 0.56297, -0.38806, -0.027679, 0.205564, -0.629928, -0.068241, 0.184695, -0.216634, -0.129416, -0.202633, -0.215679, 0.242504, -0.258534, -0.128195, -0.237546, -0.104009, -0.42971, 0.344818, 0.090371, 0.091688, 0.043799, 0.394743, 0.114325, 0.103223, 0.101762, 0.132229, 0.130753, 0.100509, 0.100778, 0.111848, 0.132627, 0.152171, 0.152474, 0.406462, 0.397441, 0.403881]"
[NH2+](CC[NH2+]CC[NH3+])CC[NH2+]CC[NH3+],"[-0.166849, -0.048746, -0.050062, -0.168647, -0.054403, 0.006108, -0.46052, -0.048283, -0.046202, -0.173067, -0.053255, 0.004249, -0.462724, 0.361752, 0.360907, 0.135573, 0.136454, 0.135269, 0.135795, 0.361372, 0.359904, 0.129912, 0.132437, 0.118706, 0.120307, 0.415582, 0.408616, 0.408998, 0.135914, 0.135304, 0.135978, 0.129974, 0.361712, 0.361808, 0.132106, 0.131571, 0.119469, 0.120696, 0.409578, 0.416707, 0.410002]"
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"[-0.607261, 0.542007, -0.347457, 0.062271, 0.161934, -0.629193, 0.045421, -0.608918, 0.183857, -0.433174, -0.026674, -0.473185, 0.119008, 0.060721, 0.420682, 0.066795, 0.079169, 0.451672, 0.473109, 0.459218]"
Clc1c([C@@H]2C(C(=O)OCC)=C(COCC[NH3+])NC(C)=C2C(=O)OC)cccc1,"[-0.111193, 0.10674, 0.006925, 0.00537, -0.255324, 0.596188, -0.647254, -0.267759, 0.131278, -0.362247, 0.224992, -0.020563, -0.288187, 0.013177, 0.009872, -0.445178, -0.332277, 0.305795, -0.413692, -0.257886, 0.610414, -0.625844, -0.253501, -0.127314, -0.123695, -0.09815, -0.081026, -0.167833, 0.066213, 0.066471, 0.065109, 0.108077, 0.118158, 0.11231, 0.107632, 0.095224, 0.090279, 0.083907, 0.109871, 0.111076, 0.404419, 0.40987, 0.383632, 0.31325, 0.146239, 0.14423, 0.140475, 0.103647, 0.117223, 0.108322, 0.109491, 0.108134, 0.114021, 0.130894]"
P([O-])([O-])(=O)CP([O-])([O-])=O,"[1.452171, -1.105795, -1.043329, -1.044785, -0.611536, 1.450271, -1.042803, -1.043554, -1.104583, 0.046554, 0.047389]"
[O-]C(=O)c1c(O)ccc(N=Nc2cc(C([O-])=O)c(O)cc2)c1,"[-0.789683, 0.698491, -0.746604, -0.204383, 0.354869, -0.55752, -0.216358, -0.104007, 0.119676, -0.184693, -0.177952, 0.118042, -0.139776, -0.196824, 0.696239, -0.752476, -0.79498, 0.335955, -0.568632, -0.216379, -0.128748, -0.113296, 0.400491, 0.139786, 0.121148, 0.127731, 0.395, 0.136287, 0.129906, 0.11869]"
O=CNc1c(O)ccc([C@H](O)C[NH2+][C@H](Cc2ccc(OC)cc2)C)c1,"[-0.663712, 0.464716, -0.345982, 0.104497, 0.243612, -0.537764, -0.234146, -0.12153, 0.000573, 0.196948, -0.608939, -0.071637, -0.215796, 0.208558, -0.240488, 0.077494, -0.129487, -0.221395, 0.25814, -0.257402, -0.126121, -0.239387, -0.127114, -0.404044, -0.235932, 0.09339, 0.352399, 0.475834, 0.141761, 0.109767, 0.062489, 0.437745, 0.122247, 0.10918, 0.360245, 0.336567, 0.079824, 0.105804, 0.107976, 0.117013, 0.129062, 0.101223, 0.101099, 0.112513, 0.128661, 0.114935, 0.128937, 0.125566, 0.134261, 0.137838]"
O=C(O[C@H](C[N+](C)(C)C)C)N,"[-0.713787, 0.816378, -0.377248, 0.245859, -0.160528, 0.274298, -0.285095, -0.279543, -0.283239, -0.413306, -0.753702, 0.084242, 0.131068, 0.122295, 0.15231, 0.160038, 0.155797, 0.154594, 0.154885, 0.152093, 0.153862, 0.156111, 0.157726, 0.124535, 0.132356, 0.128636, 0.402683, 0.406682]"
[O-]C(=O)[C@@H](NC(=O)c1ccc([C@@H](CC#C)Cc2nc3c(nc(N)nc3N)nc2)cc1)CCC([O-])=O,"[-0.811895, 0.686626, -0.805915, 0.035242, -0.404191, 0.558365, -0.693929, -0.058832, -0.104354, -0.137374, 0.081896, 0.01016, -0.142346, 0.029031, -0.409785, -0.244885, 0.209904, -0.331767, -0.010422, 0.367624, -0.708175, 0.648466, -0.670317, -0.653606, 0.467143, -0.607385, -0.437023, 0.074525, -0.146514, -0.107007, -0.137389, -0.2792, 0.755286, -0.862051, -0.841297, 0.079603, 0.319274, 0.122597, 0.109516, 0.074097, 0.120906, 0.110432, 0.275216, 0.106371, 0.103045, 0.387151, 0.389372, 0.392257, 0.367924, 0.10379, 0.118647, 0.115643, 0.089999, 0.08425, 0.114546, 0.096753]"
Clc1c(Cl)cccc1[C@H]1C(C(=O)OCOC(=O)CCC)=C(C)NC(C)=C1C(=O)OC,"[-0.090244, 0.038222, 0.095412, -0.126744, -0.154477, -0.074523, -0.13383, 0.032796, 0.014108, -0.280907, 0.600029, -0.574779, -0.29824, 0.248933, -0.340435, 0.690123, -0.629805, -0.297103, -0.046524, -0.328748, 0.327473, -0.412029, -0.338505, 0.319497, -0.415399, -0.278324, 0.601506, -0.628705, -0.239619, -0.129374, 0.136896, 0.117333, 0.11295, 0.070332, 0.079747, 0.090178, 0.128231, 0.14005, 0.073142, 0.064485, 0.10178, 0.101937, 0.102549, 0.143956, 0.141492, 0.1419, 0.35582, 0.138883, 0.142183, 0.140298, 0.116619, 0.105695, 0.103758]"
O=C1N([C@H]2[C@H]3CC[N@@H+](C2)CC3)C[C@H]2c3c1cccc3CCC2,"[-0.660545, 0.489697, -0.167637, 0.084447, -0.030123, -0.17949, -0.033557, 0.02881, -0.09988, -0.034471, -0.17432, -0.066771, -0.027831, 0.01669, -0.098375, -0.104493, -0.101745, -0.13532, 0.069803, -0.164502, -0.121209, -0.153337, 0.066445, 0.09363, 0.102905, 0.091494, 0.111957, 0.108876, 0.347577, 0.121376, 0.1139, 0.111486, 0.110755, 0.09883, 0.09868, 0.075531, 0.102483, 0.079006, 0.109197, 0.113432, 0.115572, 0.087363, 0.086814, 0.076627, 0.074487, 0.082224, 0.08351]"
n1ccc(N)cc1,"[-0.541639, 0.11784, -0.288696, 0.36088, -0.664973, -0.29062, 0.117273, 0.086146, 0.138876, 0.369853, 0.368164, 0.140754, 0.086141]"
[O-]C(=O)c1n(Cc2ccc(-c3c(-c4[n-]nnn4)cccc3)cc2)c(CCC)nc1C(O)(C)C,"[-0.744777, 0.671011, -0.779489, -0.122372, -0.046214, -0.071281, 0.06929, -0.139798, -0.124317, 0.059421, 0.036914, -0.022532, 0.298726, -0.426401, -0.247185, -0.249213, -0.421044, -0.118803, -0.101522, -0.08699, -0.138071, -0.133453, -0.131416, 0.301325, -0.211639, -0.054534, -0.323679, -0.522413, 0.066877, 0.405792, -0.688909, -0.406729, -0.427411, 0.100974, 0.114425, 0.113439, 0.110314, 0.117357, 0.112521, 0.111399, 0.114248, 0.113365, 0.113691, 0.105296, 0.097284, 0.062634, 0.067153, 0.100081, 0.099446, 0.100793, 0.355046, 0.115596, 0.115288, 0.124875, 0.119835, 0.120351, 0.125424]"
O=C(OCCOCn1c2nc(N)[nH]c(=O)c2nc1)[C@@H]([NH3+])C(C)C,"[-0.508346, 0.545827, -0.267999, 0.033868, 0.020203, -0.3115, 0.143813, -0.119615, 0.314003, -0.616938, 0.623373, -0.675954, -0.456799, 0.558144, -0.698175, -0.09765, -0.488052, 0.137139, 0.022046, -0.433853, 0.079738, -0.372684, -0.374079, 0.103498, 0.078076, 0.093669, 0.091582, 0.089236, 0.110935, 0.393983, 0.392851, 0.400983, 0.156226, 0.135179, 0.410354, 0.315306, 0.389604, 0.073183, 0.111764, 0.117083, 0.123326, 0.119997, 0.117082, 0.119573]"
Clc1cc2c(cc1)Oc1c(cccc1)N=C2N1CC[NH+](C)CC1,"[-0.136593, 0.143704, -0.159137, -0.09724, 0.233863, -0.17161, -0.11906, -0.281534, 0.165873, 0.13164, -0.166258, -0.102975, -0.092769, -0.19206, -0.476971, 0.349165, -0.184191, -0.055445, -0.067997, 0.043126, -0.244004, -0.070862, -0.059384, 0.145205, 0.152402, 0.141727, 0.126244, 0.110955, 0.108663, 0.137126, 0.106942, 0.087382, 0.126002, 0.132644, 0.339108, 0.142478, 0.139541, 0.147827, 0.124283, 0.132101, 0.096839, 0.113249]"
[O-]C(=O)/C=C(\C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C,"[-0.828123, 0.752834, -0.849618, -0.374685, 0.210023, -0.157094, -0.09393, -0.174391, 0.143561, -0.165806, -0.092125, -0.056634, 0.086775, -0.369431, -0.161941, -0.119411, -0.17869, 0.202118, -0.385553, -0.381388, -0.365519, -0.377946, 0.138906, 0.103456, 0.100929, 0.096668, 0.103171, 0.092213, 0.111249, 0.105885, 0.10346, 0.076935, 0.075637, 0.066824, 0.067769, 0.074202, 0.074123, 0.099678, 0.108179, 0.104524, 0.10069, 0.108764, 0.108586, 0.115205, 0.120138, 0.119786, 0.122927, 0.121038, 0.116028]"
O=C(N[C@H]1c2c(ccc(OC)c(=O)c2)-c2c(OC)c(OC)c(OC)cc2CC1)C,"[-0.738205, 0.671689, -0.436416, 0.12224, 0.0761, 0.018052, -0.089449, -0.229563, 0.129882, -0.215057, -0.127188, 0.473594, -0.54576, -0.307655, -0.134608, 0.137506, -0.176139, -0.118944, 0.004385, -0.244984, -0.134377, 0.18244, -0.204697, -0.127656, -0.328538, 0.099886, -0.159593, -0.165272, -0.491139, 0.327586, 0.082752, 0.116166, 0.139349, 0.11784, 0.107773, 0.10801, 0.164372, 0.095556, 0.094838, 0.096376, 0.093346, 0.093797, 0.106616, 0.103895, 0.105216, 0.113068, 0.128755, 0.099772, 0.098074, 0.089527, 0.092278, 0.167952, 0.154196, 0.162358]"
Oc1cc(O)cc([C@H](O)C[NH2+]C(C)C)c1,"[-0.576913, 0.374172, -0.414034, 0.373511, -0.562592, -0.328421, 0.076864, 0.196135, -0.598577, -0.066413, -0.238924, 0.247936, -0.398424, -0.400062, -0.336235, 0.478447, 0.173419, 0.463427, 0.124797, 0.055748, 0.43898, 0.121616, 0.112605, 0.342345, 0.363565, 0.076539, 0.121216, 0.130574, 0.132553, 0.126529, 0.127164, 0.12953, 0.132925]"
O=C(N1[C@H](C#N)C[C@H]2[C@@H]1C2)[C@@H]([NH3+])[C@@]12C[C@@]3(O)C[C@@H](C1)C[C@H](C3)C2,"[-0.608414, 0.47244, -0.175298, 0.107083, 0.302646, -0.491535, -0.175587, -0.037163, 0.03075, -0.289351, 0.008537, -0.429014, 0.120972, -0.281437, 0.377054, -0.682385, -0.268331, 0.059511, -0.232989, -0.196914, 0.056643, -0.26557, -0.221739, 0.139861, 0.118033, 0.111624, 0.110917, 0.125598, 0.131787, 0.138436, 0.129586, 0.38608, 0.381723, 0.408565, 0.103178, 0.109852, 0.434802, 0.091736, 0.095963, 0.057485, 0.084697, 0.094754, 0.078783, 0.077975, 0.059234, 0.095152, 0.090338, 0.092284, 0.071651]"
Brc1ccc([C@H](c2ncccc2)CC[NH+](C)C)cc1,"[-0.154604, 0.109776, -0.138161, -0.127882, 0.070671, -0.077124, 0.247239, -0.418862, 0.091173, -0.155268, -0.028955, -0.189456, -0.184876, -0.042972, 0.078914, -0.240766, -0.242444, -0.117773, -0.13567, 0.131966, 0.121624, 0.095154, 0.090941, 0.125578, 0.120358, 0.126796, 0.095062, 0.085572, 0.09926, 0.110902, 0.339209, 0.14019, 0.143878, 0.147336, 0.147969, 0.138982, 0.14002, 0.123749, 0.132495]"
Clc1c(C2=NCc3nnc(C)n3-c3c2cc(Cl)cc3)cccc1,"[-0.118249, 0.117387, -0.05202, 0.232529, -0.39515, -0.065804, 0.292136, -0.393856, -0.411297, 0.380224, -0.434518, -0.135887, 0.152667, -0.035913, -0.16604, 0.160605, -0.119, -0.128133, -0.136092, -0.110254, -0.093797, -0.071159, -0.159455, 0.125178, 0.123284, 0.160865, 0.16196, 0.155031, 0.138511, 0.157359, 0.155828, 0.132693, 0.117107, 0.12078, 0.142483]"
Clc1ccc([C@@H]([N@H+]2CC[N@H+](CCOCC([O-])=O)CC2)c2ccccc2)cc1,"[-0.145832, 0.155632, -0.150473, -0.126598, 0.034998, 0.012343, -0.038411, -0.061034, -0.071205, -0.055054, -0.073271, 0.028752, -0.274071, -0.118128, 0.68028, -0.625045, -0.794404, -0.077759, -0.065596, 0.038726, -0.151611, -0.080684, -0.099409, -0.083768, -0.142532, -0.111613, -0.153965, 0.143561, 0.140517, 0.131717, 0.306696, 0.132416, 0.134237, 0.132058, 0.144805, 0.255211, 0.111764, 0.121889, 0.079867, 0.088775, 0.111271, 0.122112, 0.125948, 0.140207, 0.134104, 0.132149, 0.126783, 0.111965, 0.110649, 0.108598, 0.12844, 0.134799, 0.139195]"
FC(F)(F)COc1c(C(=O)NC[C@H]2[NH2+]CCCC2)cc(OCC(F)(F)F)cc1,"[-0.25755, 0.763458, -0.259119, -0.249205, -0.179343, -0.215345, 0.219082, -0.13364, 0.560624, -0.660122, -0.378939, -0.0383, 0.123037, -0.244362, 0.00135, -0.149617, -0.125146, -0.187454, -0.191625, 0.228162, -0.263978, -0.170121, 0.761288, -0.25324, -0.258582, -0.255574, -0.169453, -0.193135, 0.162431, 0.159421, 0.3398, 0.101324, 0.088894, 0.09159, 0.386931, 0.362986, 0.099296, 0.105432, 0.081724, 0.092199, 0.086398, 0.078383, 0.083784, 0.099872, 0.138448, 0.156761, 0.151843, 0.153104, 0.156226]"
O=C(N1c2c(cccc2)C(=O)Cc2c1cccc2)N,"[-0.725906, 0.730592, -0.28166, 0.196169, -0.136508, -0.067259, -0.112917, -0.042291, -0.183285, 0.507368, -0.574, -0.292244, 0.048416, 0.128047, -0.158624, -0.095222, -0.094712, -0.144463, -0.724003, 0.113011, 0.121126, 0.121972, 0.136597, 0.129523, 0.148842, 0.126288, 0.113319, 0.10762, 0.117251, 0.384678, 0.402276]"
Cl/C(c1ccccc1)=C(\c1ccc(OCC[NH+](CC)CC)cc1)c1ccccc1,"[-0.123037, 0.062632, 0.049935, -0.11766, -0.078541, -0.082306, -0.078398, -0.120036, -0.067434, 0.06711, -0.084919, -0.193085, 0.244779, -0.228707, 0.026055, -0.087202, -0.011357, 0.010644, -0.364279, 0.00636, -0.369239, -0.238202, -0.091864, 0.075618, -0.133024, -0.080626, -0.089743, -0.075564, -0.129731, 0.100973, 0.099252, 0.098682, 0.099216, 0.100097, 0.111908, 0.123116, 0.063773, 0.071187, 0.116908, 0.120483, 0.267174, 0.097369, 0.094487, 0.126553, 0.130166, 0.162661, 0.101227, 0.104123, 0.160663, 0.126705, 0.126647, 0.101019, 0.109068, 0.096336, 0.094915, 0.099123, 0.098987, 0.099003]"
O=C1O[C@@H](COc2cc(C)cc(C)c2)CN1,"[-0.737032, 0.746976, -0.378175, 0.185257, -0.003753, -0.278414, 0.277803, -0.330843, 0.197606, -0.373067, -0.278094, 0.190005, -0.369982, -0.3129, -0.028943, -0.457475, 0.082425, 0.089681, 0.096823, 0.130842, 0.119716, 0.118629, 0.119076, 0.111674, 0.117421, 0.118251, 0.118048, 0.131692, 0.09584, 0.093443, 0.407468]"
Fc1c(N2CC[NH+](C)CC2)c2c3n(cc(C([O-])=O)c(=O)c3c1)[C@@H](C)CO2,"[-0.139675, 0.211032, -0.010839, -0.139664, -0.055079, -0.066747, 0.041551, -0.248597, -0.059995, -0.063907, 0.092614, 0.04548, -0.021355, 0.044599, -0.279499, 0.736358, -0.824009, -0.82275, 0.410073, -0.672936, -0.083964, -0.244535, 0.124372, -0.394923, -0.010918, -0.216558, 0.114402, 0.072202, 0.127499, 0.132312, 0.345937, 0.143556, 0.140473, 0.143728, 0.120866, 0.135861, 0.085104, 0.112487, 0.145567, 0.1428, 0.081579, 0.134621, 0.13616, 0.129894, 0.114244, 0.09058]"
S(CC[C@H]([NH3+])C([O-])=O)C,"[-0.168604, -0.144874, -0.168702, 0.067688, -0.448182, 0.672676, -0.798335, -0.786175, -0.344949, 0.107903, 0.108284, 0.095953, 0.109128, 0.113268, 0.394847, 0.396377, 0.376474, 0.150477, 0.134674, 0.13207]"
O=C(N)C(c1ccccc1)(c1ccccc1)[C@H]1C[N@@H+](CCc2cc3c(cc2)OCC3)CC1,"[-0.665539, 0.603867, -0.678649, -0.085265, 0.050322, -0.138481, -0.08498, -0.104898, -0.093798, -0.136094, 0.053856, -0.127556, -0.090028, -0.086871, -0.081204, -0.151355, -0.014707, -0.06295, -0.002627, -0.033762, -0.197083, 0.079723, -0.196731, 0.00244, 0.209461, -0.219973, -0.135956, -0.313157, 0.080498, -0.186815, -0.02725, -0.176631, 0.396026, 0.370137, 0.108399, 0.10562, 0.107564, 0.110692, 0.115281, 0.110513, 0.11284, 0.10627, 0.111308, 0.115134, 0.077769, 0.093657, 0.120685, 0.344093, 0.06718, 0.108647, 0.105646, 0.096573, 0.123037, 0.134108, 0.10427, 0.07371, 0.074473, 0.102604, 0.102857, 0.114744, 0.096587, 0.101914, 0.099859]"
s1c(C(O)(C(=O)O[C@@H]2C[C@H]3[N+](C)(C)[C@H]([C@H]4O[C@@H]34)C2)c2sccc2)ccc1,"[0.064469, -0.084707, 0.20588, -0.571476, 0.539135, -0.552502, -0.295888, 0.223303, -0.24543, 0.070367, 0.17553, -0.280121, -0.286066, 0.069071, 0.028171, -0.246464, 0.026067, -0.254851, -0.06178, 0.068031, -0.191884, -0.118248, -0.142315, -0.13815, -0.109854, -0.185322, 0.409056, 0.071744, 0.116791, 0.142181, 0.133766, 0.156991, 0.158582, 0.155725, 0.146268, 0.15545, 0.156028, 0.137344, 0.124934, 0.124896, 0.124173, 0.128106, 0.163556, 0.133639, 0.131262, 0.128438, 0.130756, 0.165348]"
S1[C@H](C)O[C@@]2([C@@H]3CC[N@H+](C2)CC3)C1,"[-0.211835, 0.251792, -0.405176, -0.336945, 0.268293, -0.072543, -0.171457, -0.031148, 0.003332, -0.118158, -0.031015, -0.170248, -0.228858, 0.051105, 0.127913, 0.126215, 0.134116, 0.085796, 0.097282, 0.098992, 0.113164, 0.103923, 0.354389, 0.136971, 0.136727, 0.108421, 0.116213, 0.095663, 0.102605, 0.140764, 0.12371]"
[O-]C(=O)CNC(=O)c1ccc(N)cc1,"[-0.787613, 0.721108, -0.842419, -0.120852, -0.376244, 0.54327, -0.716737, -0.124941, -0.084537, -0.241561, 0.326759, -0.678692, -0.242005, -0.081764, 0.102693, 0.10399, 0.296658, 0.113999, 0.128366, 0.363583, 0.36261, 0.128529, 0.105799]"
O=C(N)[C@@](c1ncccc1)(c1ccccc1)CC[NH+](C(C)C)C(C)C,"[-0.687956, 0.610311, -0.684256, -0.070345, 0.224434, -0.413604, 0.103592, -0.148675, -0.022173, -0.172559, 0.057382, -0.147687, -0.08536, -0.103913, -0.088717, -0.140994, -0.206157, -0.055485, -0.057206, 0.203326, -0.402022, -0.400419, 0.219598, -0.401052, -0.399227, 0.368398, 0.397936, 0.091909, 0.128725, 0.121208, 0.132923, 0.115618, 0.109124, 0.10692, 0.110467, 0.121356, 0.115588, 0.106757, 0.09425, 0.092531, 0.312444, 0.086178, 0.141272, 0.126859, 0.129662, 0.121526, 0.132379, 0.135916, 0.089991, 0.119806, 0.133167, 0.132724, 0.122119, 0.138358, 0.133056]"
Fc1c(N2CC[NH+](C)CC2)c2c3n(cc(C([O-])=O)c(=O)c3c1)[C@H](C)CO2,"[-0.136806, 0.231747, -0.033267, -0.186413, -0.060454, -0.06408, 0.041614, -0.245978, -0.059446, -0.061581, 0.139931, 0.039016, -0.018058, 0.051062, -0.27356, 0.735744, -0.820878, -0.823754, 0.410842, -0.660388, -0.057531, -0.252248, 0.126785, -0.394494, -0.002863, -0.234658, 0.07645, 0.110358, 0.125877, 0.118815, 0.33659, 0.143413, 0.141091, 0.14605, 0.126861, 0.114492, 0.112853, 0.075916, 0.14537, 0.145819, 0.083161, 0.130682, 0.135322, 0.136981, 0.110002, 0.093611]"
Clc1ccc([C@H](OCC[NH+](C)C)c2ncccc2)cc1,"[-0.155642, 0.152377, -0.15922, -0.117325, 0.040847, 0.078952, -0.300735, 0.028589, -0.07945, 0.088595, -0.254612, -0.245574, 0.198572, -0.445804, 0.107554, -0.153505, -0.020652, -0.171169, -0.110075, -0.163126, 0.138961, 0.118304, 0.07486, 0.077448, 0.085424, 0.118436, 0.125435, 0.336123, 0.15387, 0.141835, 0.148386, 0.140266, 0.143167, 0.147691, 0.095701, 0.12765, 0.119232, 0.130448, 0.118173, 0.139994]"
Clc1c(Cl)c(C(=O)C(=C)CC)ccc1OCC([O-])=O,"[-0.076684, -0.019181, 0.080563, -0.083849, -0.116048, 0.435063, -0.531342, 0.017223, -0.269142, -0.105376, -0.318484, -0.071455, -0.219575, 0.231768, -0.222346, -0.089896, 0.722899, -0.817806, -0.823823, 0.148647, 0.147579, 0.084043, 0.087027, 0.107085, 0.102712, 0.102411, 0.139475, 0.151285, 0.101827, 0.105399]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cc1cnccc1,"[1.282079, -0.94181, -0.955121, -0.983237, -0.10336, 1.299146, -0.971964, -0.995659, -0.965554, -0.550846, -0.194218, 0.154414, 0.008441, -0.460233, -0.025256, -0.198282, -0.055742, 0.339196, 0.08812, 0.060653, 0.029276, -0.024573, 0.033996, 0.130535]"
Oc1c(CO)cc([C@H](O)C[NH2+]C(C)(C)C)cc1,"[-0.54967, 0.287884, -0.070414, 0.116839, -0.638711, -0.186288, -0.010692, 0.204558, -0.619495, -0.067277, -0.27148, 0.3934, -0.429321, -0.430337, -0.424514, -0.11062, -0.245797, 0.461224, 0.068527, 0.055713, 0.442349, 0.123672, 0.058244, 0.45156, 0.110754, 0.120151, 0.363108, 0.340481, 0.130553, 0.140281, 0.135512, 0.132896, 0.134987, 0.134184, 0.137274, 0.127602, 0.136358, 0.104935, 0.141571]"
[O-]C(=O)c1c(OCC)cc(CC(=O)N[C@H](c2c(N3CCCCC3)cccc2)CC(C)C)cc1,"[-0.837424, 0.722523, -0.788649, -0.159613, 0.244138, -0.347428, 0.125258, -0.371426, -0.257925, 0.143537, -0.305082, 0.619098, -0.731663, -0.429646, 0.125193, -0.024731, 0.132441, -0.221456, -0.015912, -0.160384, -0.110305, -0.157132, -0.017487, -0.17424, -0.096507, -0.104786, -0.125865, -0.21354, 0.13516, -0.368309, -0.364625, -0.157783, -0.091051, 0.055587, 0.070183, 0.11649, 0.12155, 0.112408, 0.130333, 0.134227, 0.123616, 0.332452, 0.035675, 0.056311, 0.064533, 0.07189, 0.0774, 0.065595, 0.0626, 0.075917, 0.069663, 0.064184, 0.054382, 0.11469, 0.104572, 0.106701, 0.101957, 0.085868, 0.089094, 0.0432, 0.092384, 0.102918, 0.104244, 0.105919, 0.101241, 0.102007, 0.119723, 0.116104]"
[S@@](=O)(C(c1ccccc1)c1ccccc1)CC(=O)N,"[0.595977, -0.669498, -0.172784, 0.08183, -0.143987, -0.092817, -0.09908, -0.085057, -0.14888, 0.07748, -0.146249, -0.095626, -0.103988, -0.086501, -0.141115, -0.401383, 0.699595, -0.728356, -0.664775, 0.141722, 0.117724, 0.110479, 0.105418, 0.108389, 0.118677, 0.117961, 0.109603, 0.108487, 0.10658, 0.105684, 0.172771, 0.168049, 0.338426, 0.395244]"
[O-]C(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C\[C@@H](O)CCCCC,"[-0.861824, 0.75421, -0.860313, -0.286851, -0.098371, -0.123356, -0.125659, -0.131808, -0.139542, -0.111184, 0.542834, -0.561462, -0.348377, 0.262609, -0.634683, -0.071815, -0.132528, -0.198667, 0.272238, -0.660006, -0.202408, -0.122176, -0.122067, -0.07295, -0.330268, 0.099844, 0.097422, 0.068111, 0.071313, 0.070977, 0.06964, 0.067388, 0.070614, 0.070907, 0.063624, 0.083828, 0.076138, 0.10772, 0.145633, 0.149201, 0.04453, 0.409818, 0.075664, 0.101539, 0.112658, 0.043047, 0.429571, 0.080956, 0.082966, 0.059543, 0.068145, 0.068281, 0.062848, 0.061138, 0.062863, 0.096873, 0.09459, 0.097037]"
Clc1cc2c(cc1)CC[NH2+]C[C@@H]2C,"[-0.153776, 0.154037, -0.214746, 0.034768, 0.041821, -0.124458, -0.169465, -0.198679, 0.00038, -0.212715, -0.031331, 0.016596, -0.358971, 0.128286, 0.116243, 0.132722, 0.11023, 0.111647, 0.10352, 0.106156, 0.383235, 0.375248, 0.107506, 0.106081, 0.085312, 0.115881, 0.113921, 0.12055]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@](O)([C@H]([N@+](CC2CC2)(C)CC3)C4)CC1,"[-0.543178, 0.496896, 0.046824, -0.288191, 0.102135, 0.228131, -0.54944, -0.233676, -0.150944, 0.061147, -0.119793, 0.003841, 0.271835, -0.576941, -0.00628, 0.176815, -0.099879, -0.03636, -0.242741, -0.222898, -0.282816, -0.05737, -0.187557, -0.226785, -0.216312, -0.249802, 0.134772, 0.470681, 0.144286, 0.119645, 0.446912, 0.132208, 0.125666, 0.132747, 0.097791, 0.115582, 0.118238, 0.117063, 0.117995, 0.141287, 0.130439, 0.159113, 0.107432, 0.127884, 0.103151, 0.121399, 0.122411, 0.123039, 0.102885, 0.126238, 0.138615, 0.125856]"
O=C(N(C)C)Cc1n2c(nc1-c1ccc(C)cc1)ccc(C)c2,"[-0.519206, 0.482142, -0.081347, -0.221991, -0.214159, -0.288554, 0.034217, 0.006611, 0.28246, -0.455448, 0.099738, 0.062157, -0.133057, -0.159394, 0.158394, -0.366333, -0.157496, -0.100143, -0.171306, -0.141423, 0.097383, -0.352209, -0.062497, 0.092524, 0.10943, 0.096173, 0.091128, 0.127832, 0.088251, 0.110268, 0.098172, 0.094162, 0.095044, 0.109756, 0.107787, 0.112461, 0.097504, 0.109691, 0.130129, 0.102119, 0.113331, 0.109883, 0.108298, 0.097521]"
O=C(c1c(OC[C@H](O)C[NH2+]CCC)cccc1)CCc1ccccc1,"[-0.533122, 0.513062, -0.170722, 0.238835, -0.252401, -0.020561, 0.201405, -0.614784, -0.062171, -0.176109, -0.007867, -0.107255, -0.338214, -0.21117, -0.069095, -0.127537, -0.099824, -0.276231, -0.15226, 0.107564, -0.159657, -0.096828, -0.120354, -0.099314, -0.162118, 0.087301, 0.089677, 0.074059, 0.436234, 0.119571, 0.120428, 0.352072, 0.353181, 0.090687, 0.099781, 0.088514, 0.085899, 0.110526, 0.104091, 0.108121, 0.136782, 0.109927, 0.112335, 0.126342, 0.14312, 0.13299, 0.088682, 0.087788, 0.111879, 0.105134, 0.106489, 0.105473, 0.109647]"
O=C(Nc1c(C)cccc1C)[C@@H]1[N@H+](CCCC)CCCC1,"[-0.630379, 0.527603, -0.394843, 0.09288, 0.090809, -0.37059, -0.170422, -0.089782, -0.174798, 0.091942, -0.367381, -0.002589, -0.028421, -0.043236, -0.160635, -0.06463, -0.326166, -0.034158, -0.154495, -0.119523, -0.171292, 0.358035, 0.126351, 0.120695, 0.117174, 0.113382, 0.106791, 0.113106, 0.124568, 0.12536, 0.116828, 0.14087, 0.341941, 0.081876, 0.106903, 0.095956, 0.082804, 0.06819, 0.071333, 0.100342, 0.100285, 0.1001, 0.119793, 0.11435, 0.09306, 0.100756, 0.080027, 0.079873, 0.10877, 0.090585]"
Clc1c(C(=O)OCC[NH+](CC)CC)ccc(N)c1,"[-0.128285, 0.173254, -0.213967, 0.62113, -0.630136, -0.283684, 0.036091, -0.090721, 0.025733, -0.004898, -0.358839, -7e-05, -0.364703, -0.051324, -0.249811, 0.361095, -0.649362, -0.314962, 0.103651, 0.089706, 0.123544, 0.117973, 0.326776, 0.103386, 0.11553, 0.136637, 0.12273, 0.120591, 0.11067, 0.109729, 0.118768, 0.127642, 0.132688, 0.117416, 0.135362, 0.37293, 0.383006, 0.154723]"
O=c1n([C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H]2OC(=O)C)ccc(=O)[nH]1,"[-0.662536, 0.673974, -0.191273, 0.237373, -0.340998, 0.11324, 0.002485, -0.289184, 0.725823, -0.639565, -0.514901, 0.086747, -0.299545, 0.716427, -0.591625, -0.511449, 0.079231, -0.303358, 0.722978, -0.61292, -0.515178, 0.125936, -0.360594, 0.628896, -0.668434, -0.46579, 0.093064, 0.088087, 0.080633, 0.108636, 0.164767, 0.164438, 0.179045, 0.111822, 0.163982, 0.1811, 0.170533, 0.107911, 0.165084, 0.171314, 0.181154, 0.139149, 0.180395, 0.403127]"
n1cc([C@@H]2[N@H+](C)CCC2)ccc1,"[-0.42086, 0.06524, -0.005892, 0.068319, 0.059759, -0.258315, -0.042287, -0.138666, -0.180966, -0.079788, -0.130997, 0.104516, 0.107684, 0.114391, 0.33209, 0.146079, 0.140653, 0.132156, 0.113491, 0.109197, 0.098958, 0.085942, 0.100736, 0.109586, 0.13881, 0.131208, 0.098958]"
Clc1c(F)ccc(Cl)c1[C@H](Oc1c(N)ncc(-c2cnn(C3CC[NH2+]CC3)c2)c1)C,"[-0.062611, -0.001103, 0.2377, -0.149302, -0.194984, -0.130185, 0.099162, -0.108567, -0.050306, 0.219176, -0.24696, 0.139378, 0.357346, -0.68639, -0.518883, 0.02694, 0.023381, -0.042139, -0.05284, -0.436393, 0.164691, 0.089583, -0.217276, 0.00487, -0.198094, 0.002149, -0.216543, -0.138052, -0.22702, -0.400699, 0.169402, 0.144811, 0.062491, 0.324425, 0.363993, 0.094964, 0.146233, 0.084258, 0.111891, 0.114669, 0.10682, 0.109086, 0.387452, 0.357676, 0.110226, 0.107065, 0.112797, 0.113635, 0.16581, 0.1406, 0.125731, 0.12743, 0.132507]"
N1=C(Cc2c3c(ccc2)cccc3)NCC1,"[-0.641046, 0.433424, -0.274577, 0.072828, 0.010329, 0.06743, -0.150903, -0.092007, -0.156114, -0.145797, -0.100854, -0.095182, -0.142969, -0.447756, 0.013103, 0.023784, 0.121742, 0.131721, 0.111412, 0.110215, 0.118601, 0.113892, 0.110832, 0.10983, 0.104994, 0.307919, 0.064124, 0.073363, 0.074358, 0.073308]"
S[C@@H](C([O-])=O)[C@@H](S)C([O-])=O,"[-0.305434, -0.083399, 0.705086, -0.819731, -0.792337, -0.076408, -0.310978, 0.705809, -0.792805, -0.821214, 0.175322, 0.118727, 0.117786, 0.179574]"
Fc1c([C@](O)([C@H]([NH+]2CCC(=C)CC2)C)Cn2ncnc2)ccc(F)c1,"[-0.139704, 0.29266, -0.14862, 0.258382, -0.560193, 0.052753, -0.03589, -0.030626, -0.200983, 0.164426, -0.441158, -0.194475, -0.036014, -0.396554, -0.161349, 0.17814, -0.396523, 0.167515, -0.527583, 0.11662, -0.07043, -0.248585, 0.335413, -0.16096, -0.365588, 0.42569, 0.108714, 0.309496, 0.113857, 0.116509, 0.120439, 0.101281, 0.143271, 0.141225, 0.117144, 0.111153, 0.118325, 0.13185, 0.137822, 0.141721, 0.13732, 0.147039, 0.135699, 0.142233, 0.162996, 0.137211, 0.153651, 0.19468]"
ClCCN=[P@@]1(O)OCCCN1CCCl,"[-0.220488, -0.027823, 0.089967, -0.79757, 1.227339, -0.638023, -0.427528, 0.11588, -0.20156, 0.005362, -0.386649, -0.006261, -0.05797, -0.174318, 0.094021, 0.104637, 0.061699, 0.032806, 0.397381, 0.055417, 0.058773, 0.101507, 0.097549, 0.060438, 0.071072, 0.068347, 0.097991, 0.089856, 0.108151]"
S(=O)(=O)(N)c1sc2c(c1)[C@@H]([NH2+]CC)C[C@H](C)S2(=O)=O,"[1.29947, -0.646389, -0.664469, -0.840636, -0.20284, 0.277172, -0.221872, 0.049167, -0.114405, 0.094227, -0.218337, 0.041366, -0.359535, -0.222845, -0.086763, -0.341012, 1.118723, -0.631119, -0.645532, 0.416371, 0.416097, 0.196023, 0.148039, 0.348687, 0.345582, 0.119083, 0.108277, 0.121045, 0.121842, 0.129552, 0.137063, 0.142991, 0.159047, 0.151949, 0.125502, 0.12848]"
n1c2c(ccc1)Cc1c(cccc1)[C@H]1N2CC[N@@H+](C)C1,"[-0.471444, 0.27974, 0.001161, -0.079433, -0.16718, 0.107614, -0.201943, 0.070774, -0.005394, -0.141159, -0.106999, -0.091916, -0.153974, 0.067395, -0.263177, -0.052285, -0.070139, 0.082282, -0.247621, -0.115828, 0.12141, 0.125375, 0.0895, 0.108712, 0.110366, 0.126316, 0.108535, 0.108559, 0.114148, 0.077596, 0.100828, 0.089487, 0.120364, 0.129669, 0.335258, 0.139968, 0.147908, 0.142253, 0.12788, 0.135395]"
O=C(O[C@]1(C(=O)COC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@H](O)C2)CC1)OCC,"[-0.621572, 0.771398, -0.336581, 0.153679, 0.378762, -0.446675, -0.070761, -0.275874, 0.660406, -0.608453, -0.240364, -0.302412, 0.11181, -0.37489, -0.052758, -0.025926, -0.10664, 0.107348, -0.36832, 0.161181, -0.33162, 0.522292, -0.663858, -0.276158, -0.023471, -0.175686, -0.144937, 0.245702, -0.608878, -0.269379, -0.151001, -0.210953, -0.317972, 0.129924, -0.365117, 0.124451, 0.138922, 0.121215, 0.12874, 0.116697, 0.10596, 0.10906, 0.125626, 0.124921, 0.117453, 0.066464, 0.05934, 0.080181, 0.126296, 0.126167, 0.12618, 0.136512, 0.134554, 0.11357, 0.107722, 0.104728, 0.074961, 0.085475, 0.040356, 0.433528, 0.088648, 0.104414, 0.086222, 0.087315, 0.100536, 0.111198, 0.078191, 0.078763, 0.123077, 0.120409, 0.119898]"
O=C(NC[C@H]1[C@H](c2c3c(ccc2)OCC3)C1)CC,"[-0.730907, 0.607495, -0.431815, 0.01671, -0.055587, -0.065072, 0.06421, -0.06083, 0.223196, -0.241944, -0.084098, -0.200123, -0.314089, 0.083587, -0.178019, -0.268086, -0.216608, -0.305283, 0.346806, 0.067452, 0.072677, 0.093175, 0.096066, 0.131955, 0.105273, 0.106836, 0.071817, 0.074025, 0.101115, 0.098935, 0.119816, 0.122232, 0.115621, 0.118842, 0.110281, 0.102334, 0.102007]"
[O-]C(=O)[C@@H]([NH3+])Cc1ccccc1,"[-0.797599, 0.672835, -0.786539, 0.067762, -0.451975, -0.22591, 0.098489, -0.15496, -0.093869, -0.114334, -0.097852, -0.159726, 0.111126, 0.398738, 0.382191, 0.386392, 0.106626, 0.109342, 0.115072, 0.106194, 0.107544, 0.107212, 0.113241]"
Brc1ccc([C@@H](c2ncccc2)CC[NH+](C)C)cc1,"[-0.153418, 0.105953, -0.136608, -0.120291, 0.072163, -0.074548, 0.243959, -0.416199, 0.091457, -0.155186, -0.028512, -0.190979, -0.187153, -0.040242, 0.075848, -0.243238, -0.244376, -0.129729, -0.133385, 0.132758, 0.125471, 0.09343, 0.09122, 0.12523, 0.120059, 0.128673, 0.078335, 0.101204, 0.110667, 0.102306, 0.339362, 0.13749, 0.142562, 0.147422, 0.141247, 0.14539, 0.149359, 0.122305, 0.129997]"
[O-]C(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N,"[-0.785574, 0.668499, -0.800263, 0.064514, -0.46192, -0.17736, -0.151908, 0.035065, -0.431178, 0.67413, -0.73016, -0.720502, 0.108893, 0.372374, 0.402646, 0.40941, 0.100265, 0.093847, 0.088865, 0.094828, 0.083053, 0.069062, 0.363294, 0.412469, 0.405961, 0.41941, 0.392277]"
Clc1cc2c(cc1)Sc1c(cccc1)N2CCC[NH+](C)C,"[-0.148804, 0.168987, -0.27202, 0.17036, -0.03567, -0.106273, -0.192119, -0.07033, -0.024589, 0.142064, -0.192267, -0.092727, -0.120405, -0.130348, -0.143958, -0.0308, -0.192096, -0.035003, 0.071422, -0.242281, -0.243096, 0.151492, 0.130315, 0.138569, 0.124745, 0.11121, 0.111948, 0.121743, 0.098762, 0.101509, 0.089515, 0.113125, 0.112852, 0.121821, 0.336185, 0.139377, 0.150598, 0.140629, 0.136716, 0.146597, 0.142248]"
[O-][N+](=O)c1ccc(-c2oc(C=NN3C(=O)NC(=O)C3)cc2)cc1,"[-0.447945, 0.597062, -0.445665, 0.04422, -0.111322, -0.11518, 0.051744, 0.176662, -0.188649, 0.196984, -0.020087, -0.227456, -0.035335, 0.645127, -0.634791, -0.500451, 0.636502, -0.600171, -0.23158, -0.20613, -0.20322, -0.11497, -0.108216, 0.14179, 0.1423, 0.151036, 0.433463, 0.184562, 0.172957, 0.161412, 0.176197, 0.136085, 0.143067]"
ClCC/C(c1ccccc1)=C(\c1ccc(OCCO)cc1)c1ccccc1,"[-0.232259, -0.016837, -0.172887, 0.008665, 0.072992, -0.146397, -0.099635, -0.116707, -0.096093, -0.141482, -0.041717, 0.044711, -0.107309, -0.238511, 0.257768, -0.273674, 0.019996, 0.098536, -0.640765, -0.214843, -0.118002, 0.076159, -0.147012, -0.095287, -0.119432, -0.092278, -0.143378, 0.104126, 0.106566, 0.086944, 0.096508, 0.114254, 0.106584, 0.105665, 0.105005, 0.107852, 0.113956, 0.126667, 0.077799, 0.076997, 0.073615, 0.062286, 0.43641, 0.129884, 0.11443, 0.109472, 0.105592, 0.105808, 0.102597, 0.106663]"
Clc1c2c(c(O)cc1)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(=O)N)=C(O)[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1[C@@H]2O,"[-0.130066, 0.072139, -0.017818, -0.198566, 0.342403, -0.52552, -0.208515, -0.099925, 0.421166, -0.49821, -0.239403, 0.285386, -0.467866, 0.132899, -0.54524, 0.408859, -0.533162, -0.42998, 0.620872, -0.517456, -0.629092, 0.420471, -0.521702, -0.031089, 0.066307, -0.247851, -0.241207, -0.078577, -0.184452, -0.022708, 0.192028, -0.594318, 0.408845, 0.150015, 0.138523, 0.418474, 0.434189, 0.37888, 0.424892, 0.42752, 0.157618, 0.326391, 0.145667, 0.149345, 0.155553, 0.134467, 0.140926, 0.145429, 0.108408, 0.103286, 0.088962, 0.083653, 0.048422, 0.430726]"
O=C(NCc1ccc(OCC[NH+](C)C)cc1)c1cc(OC)c(OC)c(OC)c1,"[-0.6845, 0.568198, -0.389239, -0.001482, 0.038515, -0.11072, -0.238473, 0.257856, -0.262682, 0.026896, -0.086163, 0.078096, -0.247464, -0.246138, -0.218561, -0.127754, -0.006956, -0.275924, 0.18939, -0.219337, -0.126416, 0.008535, -0.226843, -0.141772, 0.192291, -0.22143, -0.123051, -0.275585, 0.34649, 0.083899, 0.084135, 0.111248, 0.129238, 0.103999, 0.089626, 0.141322, 0.128364, 0.320329, 0.150301, 0.142141, 0.145137, 0.141485, 0.151069, 0.144569, 0.134642, 0.115062, 0.141609, 0.106354, 0.097592, 0.102598, 0.099656, 0.102055, 0.115766, 0.093593, 0.105724, 0.103345, 0.139365]"
Clc1cc2c(cc1)N(C)C(=O)CN=C2c1ccccc1,"[-0.135786, 0.148176, -0.171507, -0.043784, 0.13903, -0.156404, -0.125224, -0.112017, -0.222387, 0.534325, -0.641801, -0.121134, -0.404436, 0.222119, 0.012838, -0.11681, -0.095042, -0.081487, -0.096544, -0.117457, 0.142428, 0.145568, 0.144126, 0.128295, 0.124273, 0.119942, 0.112358, 0.116951, 0.10543, 0.114352, 0.106326, 0.113015, 0.112267]"
[O-]C(=O)Cc1cc2c(cc1)OCc1c(cccc1)/C2=C/CC[NH+](C)C,"[-0.845811, 0.751226, -0.843337, -0.325239, 0.118681, -0.184783, -0.026943, 0.195431, -0.186623, -0.131999, -0.309295, 0.037643, 0.015821, 0.019558, -0.138854, -0.103859, -0.100691, -0.147622, 0.016617, -0.128128, -0.148657, -0.02695, 0.07513, -0.236182, -0.242474, 0.125872, 0.114901, 0.129792, 0.13531, 0.112987, 0.090666, 0.073319, 0.108689, 0.11021, 0.109831, 0.116368, 0.109096, 0.095521, 0.093229, 0.11507, 0.088742, 0.345569, 0.126062, 0.142149, 0.124151, 0.139421, 0.147761, 0.142622]"
s1c(N)nc(C(=[NH+]OC)C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(C[N+]4(C)CCCC4)CS[C@H]23)c1,"[0.096701, 0.414145, -0.633351, -0.526059, 0.133765, 0.115947, -0.021814, -0.069061, -0.184558, 0.522777, -0.558974, -0.379289, 0.021273, 0.494137, -0.496247, -0.162489, 0.004403, 0.672419, -0.758845, -0.789344, -0.027232, -0.110109, 0.192474, -0.274714, -0.068605, -0.142484, -0.140264, -0.063186, -0.187146, -0.141746, 0.037034, -0.205015, 0.398464, 0.401644, 0.370081, 0.130652, 0.142471, 0.136419, 0.360457, 0.14613, 0.115332, 0.140987, 0.143999, 0.138751, 0.150743, 0.128682, 0.123937, 0.083858, 0.102877, 0.090476, 0.093143, 0.119348, 0.120174, 0.155557, 0.123351, 0.121643, 0.196284]"
O=C(N)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@@](O)(C1=O)C(O)=C1C(=O)c3c(O)ccc(N(C)C)c3C[C@H]1C2,"[-0.517499, 0.620102, -0.620153, -0.423335, 0.416311, -0.522784, -0.028481, 0.063663, -0.247733, -0.236405, -0.082773, 0.137304, -0.540878, 0.404341, -0.533866, 0.270877, -0.4769, -0.252767, 0.449578, -0.562567, -0.205338, 0.332191, -0.544869, -0.253944, -0.113802, 0.082768, -0.156245, -0.219322, -0.230176, 0.046769, -0.199134, 0.044531, -0.190187, 0.371145, 0.421777, 0.426224, 0.152501, 0.325604, 0.149685, 0.157329, 0.143722, 0.138394, 0.135783, 0.141829, 0.107354, 0.430757, 0.410586, 0.47352, 0.147648, 0.11985, 0.10487, 0.084498, 0.103833, 0.085162, 0.103332, 0.107779, 0.096967, 0.084777, 0.067923, 0.094092, 0.103781]"
N#Cc1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)ccn2)cc1,"[-0.56633, 0.334372, -0.005973, -0.087073, -0.199176, 0.276031, -0.39156, 0.55986, -0.627442, 0.458319, -0.381629, 0.101285, 0.094563, -0.364262, -0.199484, 0.088616, -0.037034, -0.194885, 0.379055, -0.564864, -0.202862, 0.100866, -0.367856, -0.340067, 0.165242, -0.509016, -0.201579, -0.090119, 0.136321, 0.10811, 0.3558, 0.351313, 0.115379, 0.125758, 0.123464, 0.12485, 0.134771, 0.176844, 0.122753, 0.127118, 0.125616, 0.122711, 0.139857, 0.101535, 0.15043, 0.130371]"
[O-]C(=O)CCCc1ccccc1,"[-0.879984, 0.747263, -0.828061, -0.279071, -0.100546, -0.167296, 0.108121, -0.166796, -0.100332, -0.12491, -0.101144, -0.164732, 0.109045, 0.109092, 0.071261, 0.070065, 0.086347, 0.085692, 0.106209, 0.104275, 0.105073, 0.104225, 0.106204]"
O1[C@]2(C)CC[C@H](C1(C)C)CC2,"[-0.426318, 0.344543, -0.429914, -0.215974, -0.137123, -0.069128, 0.364852, -0.433211, -0.430137, -0.139237, -0.215669, 0.117241, 0.124956, 0.117054, 0.084247, 0.090064, 0.073007, 0.071101, 0.074288, 0.118379, 0.118274, 0.12232, 0.121367, 0.117824, 0.118301, 0.073625, 0.071062, 0.083967, 0.09024]"
S=C1N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)C(C)(C)N1c1cc(F)c(C(=O)NC)cc1,"[-0.540346, 0.361128, -0.221745, 0.216858, -0.155376, -0.120751, 0.752102, -0.23293, -0.247911, -0.247853, 0.04907, 0.297216, -0.460076, -0.067299, -0.127585, 0.501885, -0.496528, 0.212213, -0.406902, -0.403794, -0.1982, 0.214709, -0.293012, 0.306574, -0.147202, -0.163541, 0.556838, -0.69507, -0.334411, -0.154017, -0.058682, -0.180073, 0.178021, 0.158184, 0.160632, 0.141368, 0.144828, 0.144643, 0.144333, 0.141185, 0.145068, 0.181987, 0.347072, 0.101638, 0.107856, 0.106824, 0.13584, 0.145231]"
[NH2+](CCCC1c2c(cccc2)C=Cc2c1cccc2)C,"[-0.139325, -0.00187, -0.158674, -0.156727, -0.040692, 0.040207, 0.052875, -0.141737, -0.114059, -0.096287, -0.15572, -0.141308, -0.141599, 0.050118, 0.041561, -0.150616, -0.09651, -0.113544, -0.142075, -0.205057, 0.361138, 0.357368, 0.099754, 0.100946, 0.094116, 0.085815, 0.080293, 0.087042, 0.06722, 0.110584, 0.106837, 0.105535, 0.110075, 0.108848, 0.109012, 0.109216, 0.106016, 0.1074, 0.111151, 0.131107, 0.130289, 0.131278]"
O=C1C=C2[C@@H]([C@H]3C(=C)C[C@]4(CC)[C@](O)(C#C)CC[C@H]4[C@@H]3CC2)CC1,"[-0.470785, 0.484305, -0.324481, 0.151888, -0.043137, -0.06771, 0.154052, -0.392193, -0.215012, 0.051004, -0.112426, -0.323276, 0.319024, -0.540898, -0.048997, -0.338016, -0.221151, -0.151186, -0.044844, -0.021435, -0.138496, -0.171589, -0.147387, -0.246436, 0.12787, 0.071465, 0.060361, 0.129802, 0.128782, 0.085073, 0.093539, 0.068331, 0.093934, 0.0907, 0.097505, 0.102262, 0.367103, 0.230299, 0.087708, 0.092918, 0.070329, 0.075381, 0.051186, 0.056298, 0.070707, 0.073027, 0.088912, 0.088611, 0.075841, 0.072581, 0.10126, 0.107395]"
Clc1cc2c(cc1)CCc1c(cccc1)N2CCC[NH+](C)C,"[-0.157123, 0.161142, -0.256415, 0.144159, 0.014161, -0.115301, -0.188673, -0.140201, -0.162034, 0.039263, 0.117698, -0.171954, -0.105146, -0.102519, -0.151883, -0.214555, -0.018564, -0.189268, -0.032723, 0.071628, -0.243228, -0.246518, 0.138502, 0.112556, 0.13069, 0.087575, 0.084416, 0.095234, 0.090639, 0.118516, 0.107381, 0.106442, 0.110809, 0.08224, 0.073544, 0.089598, 0.103543, 0.105931, 0.114741, 0.338687, 0.143118, 0.146233, 0.141087, 0.14596, 0.142102, 0.138509]"
Fc1cc2c(cc1)O[C@H]([C@@H](O)C[NH2+]C[C@H](O)[C@H]1Oc3c(cc(F)cc3)CC1)CC2,"[-0.176641, 0.270738, -0.278294, 0.022424, 0.189982, -0.187849, -0.2239, -0.288049, 0.123188, 0.163146, -0.589683, -0.076439, -0.160894, -0.080871, 0.164021, -0.598856, 0.130716, -0.291479, 0.191758, 0.017811, -0.279875, 0.272247, -0.177601, -0.22836, -0.182479, -0.144415, -0.196713, -0.203052, -0.143293, 0.149051, 0.13921, 0.14488, 0.062853, 0.061925, 0.426973, 0.131042, 0.121057, 0.363473, 0.334935, 0.117941, 0.128145, 0.066983, 0.426982, 0.063171, 0.151034, 0.146121, 0.134407, 0.097607, 0.091223, 0.098242, 0.108522, 0.107969, 0.100547, 0.090932, 0.097487]"
O=C(N)Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,"[-0.74746, 0.67641, -0.693337, -0.314642, 0.086706, -0.123176, -0.239861, 0.258862, -0.261338, -0.017694, 0.197208, -0.598045, -0.07005, -0.2359, 0.243189, -0.401123, -0.40037, -0.2175, -0.135741, 0.380036, 0.389151, 0.123515, 0.130937, 0.11331, 0.132928, 0.086646, 0.089491, 0.057058, 0.430819, 0.125246, 0.123173, 0.366964, 0.335863, 0.077525, 0.13157, 0.127911, 0.125728, 0.134807, 0.129817, 0.123209, 0.135506, 0.122651]"
[O-]C(=O)Cc1ccccc1,"[-0.84631, 0.757493, -0.844761, -0.323198, 0.129245, -0.162352, -0.098385, -0.119148, -0.096229, -0.164749, 0.115439, 0.115524, 0.109537, 0.106157, 0.106893, 0.10543, 0.109413]"
Oc1c([C@@H](c2ccccc2)CC[NH+](C(C)C)C(C)C)cc(C)cc1,"[-0.544711, 0.267766, -0.040648, -0.020069, 0.080758, -0.156819, -0.095803, -0.116649, -0.090833, -0.150678, -0.187808, -0.044399, -0.09458, 0.217624, -0.400507, -0.400156, 0.21199, -0.388594, -0.401633, -0.20401, 0.125761, -0.366382, -0.153113, -0.251113, 0.45667, 0.071449, 0.10495, 0.105252, 0.104621, 0.102624, 0.110417, 0.098784, 0.103969, 0.11448, 0.098899, 0.319647, 0.092963, 0.132712, 0.121481, 0.129982, 0.134977, 0.120801, 0.129194, 0.085667, 0.121114, 0.126293, 0.136587, 0.119687, 0.131706, 0.133069, 0.110742, 0.114538, 0.110973, 0.114084, 0.111254, 0.13502]"
FC(F)(F)Oc1ccc(-c2c(C)c(C(=O)Nc3cnc(N4C[C@@H](C)O[C@@H](C)C4)cc3)ccc2)cc1,"[-0.265504, 0.968032, -0.25703, -0.266645, -0.415071, 0.258117, -0.187647, -0.114913, 0.063571, 0.006405, 0.100015, -0.372559, -0.114464, 0.568802, -0.650552, -0.407429, 0.159813, 0.012292, -0.454947, 0.33585, -0.181048, -0.100535, 0.225027, -0.399163, -0.386897, 0.223508, -0.397363, -0.107789, -0.234093, -0.110013, -0.118875, -0.096753, -0.136168, -0.117019, -0.193056, 0.143326, 0.123415, 0.126307, 0.122701, 0.120344, 0.355797, 0.110607, 0.086005, 0.079085, 0.039507, 0.127315, 0.120805, 0.119917, 0.040188, 0.119946, 0.120318, 0.124868, 0.109241, 0.081013, 0.143665, 0.131156, 0.117035, 0.114143, 0.115511, 0.122611, 0.149274]"
[O-]C(=O)[C@H]1NC(=O)CC1,"[-0.822173, 0.681382, -0.815637, 0.044117, -0.422601, 0.614349, -0.743734, -0.268858, -0.14506, 0.077894, 0.361288, 0.126369, 0.127596, 0.090431, 0.094637]"
Clc1cc2nccc(N[C@@H](CCC[N@@H+](CCO)CC)C)c2cc1,"[-0.138, 0.176038, -0.247145, 0.23719, -0.485133, 0.146323, -0.253801, 0.247763, -0.506141, 0.21724, -0.175033, -0.161318, -0.047222, -0.016794, -0.103544, 0.094921, -0.592621, 0.011639, -0.360209, -0.391167, -0.054366, -0.080609, -0.161292, 0.144918, 0.095788, 0.147943, 0.305209, 0.029865, 0.085169, 0.08793, 0.088999, 0.086526, 0.110793, 0.114103, 0.305472, 0.134697, 0.127743, 0.066885, 0.080696, 0.436542, 0.105481, 0.112712, 0.12666, 0.131962, 0.118031, 0.116837, 0.111615, 0.123409, 0.10888, 0.138414]"
O=C(Nc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1)c1c(=O)c2c([nH]c1)cccc2,"[-0.670604, 0.574326, -0.398917, 0.209963, -0.07038, 0.245177, -0.381535, -0.382588, -0.380178, -0.168903, -0.080435, 0.25607, -0.36859, -0.382064, -0.383847, 0.283218, -0.514022, -0.348083, -0.292095, 0.411219, -0.58344, -0.118968, 0.213507, -0.236601, 0.142177, -0.196184, -0.056336, -0.104043, -0.080323, 0.268214, 0.115159, 0.102053, 0.112174, 0.109674, 0.109308, 0.10271, 0.109584, 0.111053, 0.111753, 0.093814, 0.099428, 0.099758, 0.09407, 0.107043, 0.108265, 0.105245, 0.106267, 0.108829, 0.107275, 0.445242, 0.144572, 0.373431, 0.128545, 0.148724, 0.11842, 0.114875, 0.106993]"
Fc1cc2c(cc1)-n1c(c(C(=O)OCC)nc1)CN(C)C2=O,"[-0.157821, 0.305827, -0.221656, -0.079828, 0.129192, -0.126261, -0.189441, -0.035333, 0.107528, -0.05168, 0.592898, -0.606348, -0.294893, 0.123844, -0.364559, -0.47639, 0.142412, -0.091251, -0.100698, -0.220223, 0.501758, -0.647385, 0.164173, 0.153186, 0.162676, 0.07271, 0.074591, 0.118342, 0.11787, 0.121855, 0.162934, 0.118857, 0.130564, 0.114803, 0.125404, 0.122342]"
Clc1c([C@@H]2S/C(=C(/n3cncc3)C#N)SC2)ccc(Cl)c1,"[-0.094831, 0.122029, -0.009649, 0.012543, 0.007275, -0.037471, -0.006377, 0.002367, 0.116516, -0.511399, -0.026986, -0.113677, 0.295106, -0.505494, 0.041947, -0.166353, -0.099874, -0.159283, 0.173308, -0.12913, -0.223225, 0.14249, 0.153393, 0.131455, 0.156928, 0.14486, 0.140053, 0.140227, 0.139703, 0.16355]"
[O-][N+](=O)c1c(O)c(O)cc(C(=O)c2ccc(C)cc2)c1,"[-0.392088, 0.62527, -0.394226, -0.051771, 0.19529, -0.47333, 0.221321, -0.509295, -0.230968, -0.023017, 0.439451, -0.568886, -0.056215, -0.094521, -0.162608, 0.186188, -0.382072, -0.162621, -0.091892, -0.161151, 0.462269, 0.473344, 0.162079, 0.114092, 0.119879, 0.123183, 0.126947, 0.123265, 0.120563, 0.11413, 0.14739]"
O=C1N(c2ccc(N3C(=O)CCCC3)cc2)CCc2c(C(=O)N)nn(-c3ccc(OC)cc3)c21,"[-0.498842, 0.448986, -0.180043, 0.17797, -0.168112, -0.132733, 0.179095, -0.204428, 0.504233, -0.53735, -0.24307, -0.112561, -0.149613, -0.011935, -0.158642, -0.136405, -0.016303, -0.165377, 0.008518, -0.031448, 0.583035, -0.53951, -0.675513, -0.283079, 0.161425, 0.109893, -0.104866, -0.186099, 0.267672, -0.197256, -0.126375, -0.232202, -0.118547, -0.084692, 0.108733, 0.120887, 0.106578, 0.110281, 0.069784, 0.070499, 0.07899, 0.078422, 0.068304, 0.056639, 0.109058, 0.119383, 0.058156, 0.083399, 0.116053, 0.097763, 0.335731, 0.316625, 0.117154, 0.125332, 0.105506, 0.088352, 0.087126, 0.109335, 0.116083]"
Clc1ccc([C@H]([N@@H+]2CC[N@@H+](CCOCC([O-])=O)CC2)c2ccccc2)cc1,"[-0.14657, 0.152788, -0.15917, -0.10179, 0.040448, 0.02184, -0.035767, -0.081549, -0.082586, -0.007715, -0.080333, 0.028444, -0.295526, -0.07921, 0.694187, -0.773706, -0.847855, -0.068205, -0.070488, 0.028032, -0.125342, -0.088816, -0.091681, -0.092156, -0.135329, -0.129434, -0.152781, 0.14294, 0.11666, 0.147025, 0.318264, 0.142367, 0.133193, 0.158996, 0.159575, 0.332462, 0.114352, 0.117359, 0.076214, 0.097916, 0.085078, 0.093677, 0.149749, 0.151039, 0.158844, 0.128034, 0.114651, 0.112455, 0.111244, 0.111944, 0.125162, 0.139309, 0.141764]"
O=C1C=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@@H](C(=O)C)CC4)CC3)CC2)CC1,"[-0.652433, 0.539833, -0.349917, 0.185686, 0.100571, -0.374643, -0.050647, -0.030858, -0.045004, 0.151925, -0.386887, -0.170702, 0.582582, -0.589274, -0.486502, -0.138331, -0.157975, -0.188277, -0.148493, -0.140531, -0.183788, -0.163627, -0.259272, 0.135773, 0.120381, 0.116485, 0.117445, 0.056599, 0.056178, 0.061476, 0.119368, 0.113615, 0.116173, 0.09516, 0.161679, 0.145623, 0.154198, 0.067012, 0.079059, 0.077647, 0.074274, 0.079205, 0.074347, 0.07772, 0.075732, 0.07157, 0.081245, 0.110687, 0.101096, 0.089557, 0.085708, 0.119833, 0.12172]"
S(=O)(=O)(CCn1c([N+]([O-])=O)cnc1C)CC,"[1.194997, -0.684974, -0.673717, -0.359458, -0.015022, -0.050407, 0.028111, 0.583696, -0.459021, -0.413472, 0.017566, -0.496839, 0.413309, -0.445537, -0.284666, -0.295518, 0.185383, 0.172424, 0.114765, 0.113951, 0.163261, 0.164674, 0.167243, 0.163021, 0.165465, 0.17178, 0.112251, 0.113008, 0.133726]"
Clc1c(S[C@@H](Cn2cncc2)CCc2ccc(Cl)cc2)c(Cl)ccc1,"[-0.116601, 0.138483, -0.058625, -0.137678, 0.015037, -0.065125, 0.015173, 0.09601, -0.544221, -0.028245, -0.118612, -0.162417, -0.171392, 0.107411, -0.131722, -0.16116, 0.144843, -0.162391, -0.164019, -0.130931, 0.130113, -0.108609, -0.164003, -0.043521, -0.167462, 0.098831, 0.111096, 0.12342, 0.133348, 0.12261, 0.152061, 0.092451, 0.071306, 0.087477, 0.092126, 0.119862, 0.130918, 0.13141, 0.118723, 0.137915, 0.128335, 0.137772]"
[O-]C(=O)[C@@H]1N2C(=O)C[C@H]2O/C1=C\CO,"[-0.817436, 0.692925, -0.789991, -0.078707, -0.313899, 0.598608, -0.549524, -0.381289, 0.286338, -0.280808, 0.220828, -0.332777, 0.167937, -0.647536, 0.129506, 0.183257, 0.163963, 0.077528, 0.133538, 0.045694, 0.065162, 0.426683]"
Fc1c(CNC(=O)c2c(=O)c(O)c3n(c2)C[C@@H]2OCC[C@@H](C)N2C3=O)ccc(F)c1,"[-0.139149, 0.283368, -0.073193, 0.014267, -0.394741, 0.562639, -0.689382, -0.251011, 0.32539, -0.577325, 0.182321, -0.460094, -0.08681, 0.078269, 0.052449, -0.16672, 0.268766, -0.332018, 0.076723, -0.224412, 0.19122, -0.389737, -0.233862, 0.496139, -0.634465, -0.087917, -0.259212, 0.32681, -0.16428, -0.36798, 0.088566, 0.094968, 0.309555, 0.443609, 0.145382, 0.135274, 0.15842, 0.065964, 0.08429, 0.060508, 0.095491, 0.102048, 0.068675, 0.123364, 0.115351, 0.118726, 0.126859, 0.150967, 0.18593]"
Oc1c(O)ccc([C@@H](O)C[NH2+]C)c1,"[-0.566999, 0.218948, 0.210108, -0.565586, -0.232068, -0.150528, 0.012717, 0.197618, -0.612025, -0.070869, -0.139785, -0.194782, -0.286463, 0.481254, 0.479099, 0.142645, 0.106579, 0.056176, 0.430321, 0.110407, 0.113751, 0.362341, 0.377356, 0.126857, 0.122914, 0.122886, 0.147127]"
[O-][N+](=O)c1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OCCOC)ccc1,"[-0.424292, 0.600766, -0.432478, 0.058105, -0.159828, 0.08204, 0.00597, -0.278216, 0.599797, -0.629291, -0.298947, 0.300519, -0.399176, -0.409088, 0.326376, -0.415977, -0.348162, 0.322798, -0.418396, -0.283702, 0.604862, -0.631265, -0.279479, 0.046642, 0.037591, -0.309247, -0.135549, -0.090652, -0.070862, -0.118752, 0.127831, 0.069388, 0.041029, 0.117796, 0.123147, 0.121898, 0.12319, 0.126977, 0.118474, 0.141449, 0.137219, 0.141343, 0.369701, 0.139233, 0.139181, 0.146011, 0.07367, 0.089067, 0.068852, 0.06625, 0.08984, 0.105904, 0.089493, 0.117181, 0.125446, 0.138325]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)[C@@H](F)C[C@H]1[C@H]1[C@@](C)([C@]3(C(=O)CO)OC(C)(C)O[C@@H]3C1)C[C@@H]2O,"[-0.215023, 0.21213, 0.072952, -0.381116, 0.060885, -0.285883, 0.522546, -0.641018, -0.269374, -0.018004, 0.205705, -0.210304, -0.230746, -0.085107, -0.034638, 0.107709, -0.391315, 0.069802, 0.412585, -0.504494, -0.011775, -0.594819, -0.360735, 0.558802, -0.477656, -0.466922, -0.396285, 0.159428, -0.230374, -0.253493, 0.178547, -0.558302, 0.129789, 0.132672, 0.134097, 0.134995, 0.138645, 0.117297, 0.07883, 0.112332, 0.107987, 0.083102, 0.055864, 0.129498, 0.121148, 0.127157, 0.117258, 0.10908, 0.429975, 0.138964, 0.140514, 0.139661, 0.134583, 0.142627, 0.139973, 0.063434, 0.103861, 0.110802, 0.099985, 0.097315, 0.05242, 0.432428]"
O=C(NCC)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,"[-0.733899, 0.605111, -0.435243, 0.080558, -0.362569, -0.269016, -0.094125, -0.123061, -0.124898, -0.131452, -0.145667, -0.061889, -0.070008, -0.125596, -0.187965, 0.264497, -0.669455, -0.1991, -0.163813, 0.112175, -0.162537, -0.099991, -0.122501, -0.093155, -0.159277, 0.26538, -0.658048, -0.297343, 0.232691, -0.567269, 0.356991, 0.07553, 0.066706, 0.112024, 0.104003, 0.112908, 0.123372, 0.110072, 0.073482, 0.065565, 0.076345, 0.080357, 0.090264, 0.080286, 0.084751, 0.077835, 0.071329, 0.082385, 0.107515, 0.113775, 0.039123, 0.435476, 0.0934, 0.084895, 0.086621, 0.078432, 0.107957, 0.104913, 0.103163, 0.101735, 0.098722, 0.028526, 0.435284, 0.107015, 0.101945, 0.042993, 0.381772]"
O=C(N)Cc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1,"[-0.748938, 0.680572, -0.693487, -0.319482, 0.080322, -0.132442, -0.219435, 0.26185, -0.260745, -0.013105, 0.196871, -0.610207, -0.077917, -0.21799, 0.242371, -0.408988, -0.408572, -0.24346, -0.122724, 0.375536, 0.390355, 0.133204, 0.123064, 0.11952, 0.129184, 0.084986, 0.099281, 0.066799, 0.4385, 0.116116, 0.126947, 0.363014, 0.337047, 0.08115, 0.123685, 0.134302, 0.130593, 0.135322, 0.129274, 0.124665, 0.137314, 0.11565]"
S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C([O-])=O)c(O)cc2)cc1,"[1.21889, -0.641209, -0.603297, -0.570694, 0.429697, -0.494277, 0.120867, -0.189987, -0.011376, -0.251282, -0.140529, -0.050063, -0.159425, 0.193851, -0.171954, -0.167744, 0.113185, -0.09902, -0.208425, 0.69234, -0.781084, -0.739674, 0.367035, -0.541976, -0.214515, -0.086043, -0.157546, -0.05203, 0.372187, 0.090096, 0.121591, 0.12139, 0.13774, 0.1392, 0.148102, 0.115904, 0.400638, 0.146208, 0.114345, 0.147644, 0.14124]"
Clc1c(CC(=O)N=C(N)N)c(Cl)ccc1,"[-0.110617, 0.106855, 0.007929, -0.311105, 0.651449, -0.653017, -0.794882, 0.717979, -0.696659, -0.717207, 0.107042, -0.109221, -0.168871, -0.055248, -0.168586, 0.128003, 0.13079, 0.395253, 0.359818, 0.380256, 0.405427, 0.134878, 0.124965, 0.134768]"
O1[C@H](c2ccccc2)[C@@H](C)[N@H+](C)CC1,"[-0.341898, 0.090571, 0.040705, -0.138706, -0.093317, -0.102929, -0.087628, -0.145154, 0.094799, -0.394679, 0.054073, -0.25655, -0.102374, 0.034688, 0.077901, 0.113348, 0.110328, 0.107868, 0.104752, 0.116336, 0.104467, 0.129335, 0.131277, 0.137985, 0.327476, 0.154049, 0.144061, 0.1413, 0.131729, 0.131916, 0.080488, 0.103784]"
O=C(c1c(N)c(CC(=O)N)ccc1)c1ccccc1,"[-0.556258, 0.433464, -0.180496, 0.272659, -0.622951, -0.009045, -0.314193, 0.671358, -0.735613, -0.694372, -0.101419, -0.151783, -0.082233, -0.026483, -0.125572, -0.090722, -0.099329, -0.090064, -0.129036, 0.338515, 0.334696, 0.133761, 0.143608, 0.386157, 0.399375, 0.115668, 0.111751, 0.102238, 0.117412, 0.111972, 0.106697, 0.110843, 0.119396]"
SCC[NH3+],"[-0.309923, -0.133265, 0.073882, -0.445756, 0.198051, 0.114202, 0.113184, 0.09753, 0.098138, 0.396055, 0.396442, 0.40146]"
O=C(OCC(=O)c1ccccc1)CCC/C=C1\C[C@H]2[C@H](/C=C/[C@H](O)[C@@H](CC#CC)C)[C@@H](O)C[C@@H]2C1,"[-0.620327, 0.656885, -0.275586, -0.082692, 0.451198, -0.524981, -0.047405, -0.097565, -0.096, -0.071657, -0.09571, -0.109771, -0.29598, -0.09397, -0.10571, -0.212138, 0.083905, -0.201553, -0.020127, -0.059388, -0.113139, -0.20798, 0.235357, -0.627993, 0.024692, -0.098658, -0.171708, -0.107107, -0.272291, -0.353687, 0.260638, -0.668964, -0.250067, 0.015205, -0.213948, 0.143592, 0.135747, 0.116271, 0.118249, 0.115073, 0.117903, 0.126427, 0.126344, 0.125591, 0.080102, 0.079103, 0.079298, 0.079475, 0.096564, 0.093919, 0.085904, 0.064835, 0.074744, 0.102389, 0.108673, 0.033963, 0.428383, 0.059306, 0.094236, 0.101137, 0.133646, 0.132279, 0.133581, 0.102251, 0.100442, 0.107246, 0.019152, 0.435534, 0.093148, 0.090411, 0.058876, 0.088121, 0.086306]"
S(=O)(=O)([N-]C(=O)NC1CCCCC1)c1ccc(CCNC(=O)c2ncc(C)nc2)cc1,"[1.251258, -0.73411, -0.731167, -0.881603, 0.752932, -0.771048, -0.516526, 0.179026, -0.183217, -0.117909, -0.128222, -0.119587, -0.184267, -0.124962, -0.071593, -0.142242, 0.136456, -0.208645, 0.043953, -0.370758, 0.519324, -0.678231, 0.059749, -0.300275, 0.011526, 0.307702, -0.414941, -0.38544, 0.063104, -0.146241, -0.074883, 0.324536, 0.05039, 0.071722, 0.081864, 0.06547, 0.068143, 0.063975, 0.067938, 0.067491, 0.066234, 0.080301, 0.077203, 0.126462, 0.12708, 0.10093, 0.107871, 0.079257, 0.078706, 0.335595, 0.123571, 0.14504, 0.144129, 0.134219, 0.114796, 0.131627, 0.126289]"
O=C(Oc1c(C)c(C)c(OC[C@H](O)C[NH2+]C(C)C)cc1C)C,"[-0.619358, 0.727643, -0.293245, 0.10224, 0.024537, -0.353466, 0.007463, -0.350182, 0.180952, -0.305951, -0.00251, 0.202909, -0.611392, -0.084453, -0.212942, 0.256009, -0.405634, -0.409034, -0.271756, 0.082698, -0.359455, -0.517467, 0.125185, 0.120158, 0.125922, 0.119642, 0.11657, 0.121328, 0.082257, 0.079009, 0.062947, 0.435047, 0.118931, 0.132419, 0.333756, 0.358536, 0.074895, 0.128113, 0.126417, 0.130408, 0.122625, 0.130267, 0.13531, 0.142938, 0.118887, 0.128344, 0.123501, 0.177944, 0.161053, 0.179986]"
O=C(OC)[C@@]1(N(c2ccccc2)C(=O)CC)CC[N@@H+](CCC(=O)OC)CC1,"[-0.589077, 0.561539, -0.234156, -0.128231, 0.113178, -0.272766, 0.168873, -0.169434, -0.080497, -0.097281, -0.081407, -0.1662, 0.555728, -0.590478, -0.214689, -0.303144, -0.222681, -0.044049, 0.025376, -0.030136, -0.331026, 0.667955, -0.602398, -0.266908, -0.129061, -0.034913, -0.224005, 0.109788, 0.11124, 0.123566, 0.135959, 0.113225, 0.112377, 0.113355, 0.133514, 0.120771, 0.119354, 0.11082, 0.104389, 0.102429, 0.120857, 0.124511, 0.113746, 0.126585, 0.328961, 0.122349, 0.10998, 0.159845, 0.16437, 0.110146, 0.121286, 0.109131, 0.131682, 0.119793, 0.121468, 0.12439]"
O=C(N[C@H](Cc1ccccc1)C)[C@@H]([NH3+])CCCC[NH3+],"[-0.491179, 0.453634, -0.404124, 0.215377, -0.220625, 0.090351, -0.163351, -0.071226, -0.073644, -0.066746, -0.14378, -0.388814, 0.059604, -0.447343, -0.181703, -0.114213, -0.168655, 0.027264, -0.419656, 0.279874, 0.082731, 0.050802, 0.092048, 0.079562, 0.104201, 0.114742, 0.114177, 0.101958, 0.129015, 0.11545, 0.146031, 0.086493, 0.37923, 0.375059, 0.36502, 0.108989, 0.093164, 0.079201, 0.088167, 0.095842, 0.098194, 0.113901, 0.111905, 0.372635, 0.363509, 0.366929]"
S(=O)(=O)(OCCCCOS(=O)(=O)C)C,"[1.362493, -0.679392, -0.679307, -0.391162, 0.088924, -0.149367, -0.152989, 0.092236, -0.392098, 1.362042, -0.678734, -0.67688, -0.580884, -0.577421, 0.070021, 0.073305, 0.093679, 0.092028, 0.094239, 0.093364, 0.06953, 0.072501, 0.240359, 0.228904, 0.228416, 0.228512, 0.227337, 0.240343]"
S1[C@@H](C)O[C@@]2([C@H]3CC[N@@H+](C2)CC3)C1,"[-0.209067, 0.251861, -0.400631, -0.333771, 0.268153, -0.061662, -0.173439, -0.026379, 0.006261, -0.138635, -0.028845, -0.17151, -0.230514, 0.049162, 0.129721, 0.124729, 0.13325, 0.096987, 0.09752, 0.101375, 0.113981, 0.10943, 0.353187, 0.13711, 0.1348, 0.110273, 0.110357, 0.097813, 0.092667, 0.13667, 0.119147]"
[S@](=O)(c1ccc(/C=C2\c3c(cc(F)cc3)C(CC([O-])=O)=C2C)cc1)C,"[0.632113, -0.741483, -0.057842, -0.105856, -0.12776, 0.123638, -0.140911, -0.003946, -0.022886, 0.038152, -0.281952, 0.3034, -0.174008, -0.260129, -0.086418, 0.016297, -0.302205, 0.755276, -0.858292, -0.828098, 0.042945, -0.354129, -0.134749, -0.092281, -0.473087, 0.12826, 0.123213, 0.120381, 0.145532, 0.142858, 0.096924, 0.11242, 0.130503, 0.120249, 0.120808, 0.120355, 0.127594, 0.115182, 0.171274, 0.178978, 0.179677]"
S(=O)(C)C,"[0.705184, -0.788151, -0.478977, -0.479667, 0.176317, 0.169754, 0.174528, 0.176805, 0.173972, 0.170236]"
[NH2+](CCC=C1c2c(cccc2)CCc2c1cccc2)C,"[-0.14176, -0.004761, -0.158345, -0.143171, 0.018368, 0.012479, 0.067249, -0.157863, -0.110689, -0.111147, -0.147162, -0.16419, -0.151303, 0.065085, 0.013281, -0.137093, -0.107296, -0.10618, -0.15699, -0.20353, 0.367521, 0.354741, 0.097736, 0.10731, 0.100327, 0.092786, 0.104397, 0.109243, 0.104595, 0.105583, 0.109692, 0.090724, 0.08339, 0.088294, 0.085983, 0.105162, 0.106678, 0.106749, 0.109565, 0.132108, 0.130234, 0.132202]"
[O-]C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1,"[-0.79807, 0.672135, -0.78913, 0.068076, -0.447326, -0.222343, 0.06105, -0.135311, -0.233452, 0.327845, -0.588496, -0.24987, -0.124202, 0.11045, 0.385969, 0.393489, 0.381383, 0.104339, 0.105764, 0.115395, 0.128129, 0.477645, 0.139685, 0.116847]"
n1c2c(cc3c1cc(N)cc3)ccc(N)c2,"[-0.598355, 0.252578, -0.015435, -0.113734, -0.013056, 0.250399, -0.380657, 0.335367, -0.671734, -0.22276, -0.108836, -0.111316, -0.223762, 0.333994, -0.666803, -0.379247, 0.12431, 0.128831, 0.36419, 0.373125, 0.130261, 0.111996, 0.115738, 0.129818, 0.364599, 0.360667, 0.129822]"
ClCCN(C(=O)Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](O)CC3)CC1)CC2)CCCl,"[-0.202819, -0.064165, -0.036439, -0.194938, 0.675842, -0.629415, -0.283019, 0.273052, -0.271443, 0.087256, 0.005073, -0.1232, -0.236145, -0.033564, -0.027634, -0.046451, 0.094726, -0.368507, 0.220338, -0.654381, -0.205398, -0.153276, -0.175214, -0.149356, -0.151928, -0.161194, -0.036143, -0.062978, -0.200653, 0.11409, 0.121829, 0.086539, 0.107253, 0.133307, 0.108753, 0.130854, 0.060964, 0.063061, 0.055635, 0.109047, 0.105309, 0.104184, 0.019758, 0.438197, 0.083941, 0.080652, 0.07086, 0.073641, 0.073445, 0.069225, 0.075056, 0.073477, 0.075387, 0.076414, 0.084536, 0.085226, 0.104281, 0.086561, 0.116792, 0.123697]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]12,"[-0.195587, 0.2277, -0.392809, -0.406274, -0.068615, 0.69485, -0.834807, -0.786228, -0.222725, 0.497841, -0.538854, 0.005254, -0.421675, 0.625489, -0.645992, -0.310526, 0.117793, -0.158407, -0.10028, -0.114253, -0.099855, -0.164016, 0.047344, 0.116891, 0.127965, 0.134033, 0.128851, 0.127135, 0.123739, 0.10904, 0.123491, 0.321603, 0.143675, 0.13977, 0.111943, 0.107729, 0.106748, 0.106908, 0.112963, 0.102148]"
Clc1c([C@@H](SCc2ccc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.089636, 0.126015, 0.000987, -0.034252, -0.188894, -0.18411, 0.104671, -0.124186, -0.16303, 0.153134, -0.155415, -0.158886, -0.125146, -0.072749, 0.041989, 0.101815, -0.544603, -0.041276, -0.127262, -0.10203, -0.163337, 0.173987, -0.133306, -0.226378, 0.121199, 0.119319, 0.121241, 0.121081, 0.138562, 0.134374, 0.122059, 0.094244, 0.113118, 0.140964, 0.124178, 0.147406, 0.134193, 0.139835, 0.160128]"
[NH3+][C@H](Cc1ccccc1)C,"[-0.48388, 0.251911, -0.244631, 0.107858, -0.160749, -0.090055, -0.114885, -0.095664, -0.161719, -0.401165, 0.394576, 0.405171, 0.394688, 0.06918, 0.104806, 0.106287, 0.110753, 0.102805, 0.107194, 0.106567, 0.114128, 0.124742, 0.125519, 0.126561]"
[O-]C(=O)CC[C@H]([C@@H]1[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)C,"[-0.856351, 0.747525, -0.856764, -0.283215, -0.131098, 0.047925, -0.061008, 0.13469, -0.384795, -0.033387, -0.114385, 0.249631, -0.657022, -0.243803, -0.004583, 0.118913, -0.379638, -0.03914, -0.143492, -0.173387, -0.169584, -0.197407, 0.27356, -0.688224, -0.221211, -0.158466, -0.161368, -0.362217, 0.099302, 0.098344, 0.06902, 0.074633, 0.049478, 0.055005, 0.102468, 0.111132, 0.11052, 0.059845, 0.065163, 0.039573, 0.420459, 0.086414, 0.082616, 0.058042, 0.111226, 0.104413, 0.10593, 0.04877, 0.068989, 0.06434, 0.067891, 0.071234, 0.07606, 0.073822, 0.086004, 0.078076, 0.020913, 0.434505, 0.084388, 0.083475, 0.072726, 0.063059, 0.070716, 0.071381, 0.100826, 0.103311, 0.104232]"
O=C(O[C@H]1C[N+](C)(C)CC1)[C@@](O)(c1ccccc1)C1CCCC1,"[-0.549412, 0.560385, -0.320378, 0.201016, -0.141808, 0.23993, -0.275813, -0.284736, -0.054701, -0.211177, 0.155504, -0.589641, 0.031377, -0.139861, -0.09654, -0.101371, -0.102121, -0.121864, -0.047608, -0.152055, -0.108958, -0.115441, -0.142682, 0.091461, 0.15524, 0.155301, 0.134287, 0.150778, 0.159093, 0.149652, 0.152839, 0.15249, 0.13073, 0.12126, 0.119568, 0.113744, 0.416767, 0.106331, 0.108634, 0.103567, 0.107827, 0.109329, 0.072331, 0.075053, 0.072454, 0.065194, 0.065575, 0.063834, 0.066601, 0.075736, 0.072279]"
s1c(N)nc(C(=[NH+]OC)C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(COC(=O)C)CS[C@H]23)c1,"[0.067596, 0.411004, -0.634757, -0.53552, 0.12176, 0.141446, -0.000446, -0.023671, -0.190857, 0.515149, -0.5897, -0.352368, -0.007482, 0.508332, -0.509397, -0.16879, -0.014124, 0.677165, -0.789459, -0.791002, -0.019545, 0.033378, -0.293747, 0.722074, -0.63114, -0.515587, -0.172318, -0.145638, 0.032642, -0.250661, 0.394537, 0.395197, 0.386796, 0.145603, 0.137871, 0.148827, 0.379928, 0.114746, 0.083836, 0.103893, 0.163129, 0.164548, 0.179852, 0.153262, 0.13284, 0.109191, 0.211607]"
S1C(=O)NC(=O)[C@@H]1Cc1ccc(OCCc2ncc(CC)cc2)cc1,"[-0.106858, 0.551027, -0.563289, -0.449923, 0.615692, -0.584966, -0.118965, -0.178285, 0.068752, -0.117656, -0.236613, 0.262658, -0.283131, 0.077717, -0.23788, 0.274339, -0.470935, 0.04652, 0.062788, -0.120275, -0.318998, -0.090686, -0.191252, -0.21781, -0.12701, 0.411919, 0.161668, 0.10538, 0.104119, 0.122585, 0.130164, 0.073849, 0.070986, 0.109914, 0.099499, 0.091767, 0.08426, 0.082132, 0.102174, 0.101851, 0.104549, 0.124748, 0.134047, 0.129922, 0.109506]"
Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@](O)(C#C)CC3)CC1)CC2,"[-0.593436, 0.327724, -0.304986, 0.083799, -0.018628, -0.123254, -0.27245, -0.026025, -0.027334, -0.043189, 0.072674, -0.371756, 0.330968, -0.632846, -0.079051, -0.36687, -0.199612, -0.157924, -0.170881, -0.151506, -0.152195, -0.159274, 0.475655, 0.128173, 0.105319, 0.136349, 0.058728, 0.063855, 0.057516, 0.110988, 0.112151, 0.115092, 0.429737, 0.274415, 0.090996, 0.098984, 0.08004, 0.080225, 0.076975, 0.069452, 0.078191, 0.07274, 0.076176, 0.075958, 0.08383, 0.084509]"
O=C1NC(=O)C([C@@H](CCC)C)(CC=C)C(=O)N1,"[-0.654662, 0.745603, -0.515481, 0.584758, -0.536297, -0.144805, 0.066814, -0.17036, -0.070383, -0.328394, -0.364017, -0.156489, -0.013498, -0.347257, 0.588381, -0.559492, -0.504445, 0.417946, 0.056613, 0.075865, 0.075866, 0.064492, 0.070512, 0.095073, 0.10164, 0.102349, 0.121313, 0.111394, 0.112679, 0.1071, 0.096079, 0.0873, 0.134757, 0.137831, 0.411214]"
Clc1c(S(=O)(=O)N)cc2c(c1)NCNS2(=O)=O,"[-0.090116, 0.192366, -0.238981, 1.290544, -0.686754, -0.655126, -0.824088, -0.016492, -0.255106, 0.305453, -0.270906, -0.373751, 0.179055, -0.59285, 1.256686, -0.682448, -0.654588, 0.399213, 0.40389, 0.149085, 0.19567, 0.380969, 0.050046, 0.131322, 0.406907]"
S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1,"[1.22325, -0.653094, -0.647109, -0.552705, 0.356236, -0.126721, -0.442145, 0.255642, -0.382141, -0.1417, -0.31513, -0.210457, -0.04598, -0.232945, 0.352811, -0.649528, -0.22683, -0.045822, 0.383253, 0.140537, 0.141687, 0.142188, 0.125621, 0.11553, 0.120744, 0.12574, 0.1447, 0.386488, 0.387712, 0.141952, 0.128215]"
O=c1c2c(oc(O)c1[C@H](c1ccccc1)CC(=O)C)cccc2,"[-0.618447, 0.428519, -0.146481, 0.254568, -0.232383, 0.501236, -0.468738, -0.300394, 0.043346, 0.064734, -0.153808, -0.088088, -0.109883, -0.089238, -0.148299, -0.316393, 0.612962, -0.598956, -0.482092, -0.203822, -0.049985, -0.113817, -0.075356, 0.489474, 0.068648, 0.109509, 0.104109, 0.105624, 0.105223, 0.10335, 0.11806, 0.12511, 0.171429, 0.145761, 0.143631, 0.152183, 0.115681, 0.118919, 0.114104]"
O=C(NCC[C@H]1c2c3c(ccc2CC1)OCC3)CC,"[-0.732221, 0.603234, -0.429008, 0.02949, -0.182601, 0.015618, -0.010715, -0.056031, 0.210049, -0.244212, -0.14717, 0.028859, -0.151976, -0.150381, -0.316622, 0.083935, -0.182666, -0.215063, -0.300243, 0.34904, 0.061655, 0.064976, 0.083048, 0.089653, 0.061042, 0.130887, 0.11105, 0.077762, 0.078374, 0.074785, 0.075211, 0.071379, 0.073859, 0.098573, 0.102818, 0.118696, 0.114537, 0.099436, 0.102197, 0.108744]"
ClC(Cl)=C[C@H]1C(C)(C)[C@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,"[-0.064074, 0.152246, -0.103862, -0.186796, -0.061699, 0.21616, -0.393018, -0.383621, -0.276468, 0.652736, -0.582895, -0.286391, 0.023503, 0.082966, -0.252572, 0.263216, -0.272685, 0.267316, -0.221823, -0.072632, -0.140038, -0.068793, -0.232221, -0.203666, -0.062383, -0.162966, 0.135915, 0.107083, 0.117067, 0.114751, 0.11831, 0.117212, 0.118894, 0.112358, 0.153279, 0.086753, 0.099115, 0.144481, 0.133731, 0.10677, 0.105866, 0.110393, 0.127872, 0.137853, 0.111721, 0.111033]"
Clc1c(NC(=O)c2cc(OCC3CC3)c(OC(F)F)cc2)c(Cl)cnc1,"[-0.069203, 0.039587, 0.163921, -0.420601, 0.571968, -0.636851, -0.028132, -0.240554, 0.177908, -0.239731, 0.052968, -0.03439, -0.243674, -0.241246, 0.159664, -0.358178, 0.595454, -0.244024, -0.232273, -0.172095, -0.129446, 0.038185, -0.060087, 0.040052, -0.350625, 0.039878, 0.367521, 0.139761, 0.080613, 0.07608, 0.089909, 0.114549, 0.11403, 0.114821, 0.114569, 0.085226, 0.148727, 0.126747, 0.124737, 0.124234]"
Fc1ccc(CNC(=O)c2nc(C(NC(=O)c3oc(C)nn3)(C)C)n(C)c(=O)c2O)cc1,"[-0.174113, 0.29687, -0.234974, -0.115142, 0.049245, -0.003436, -0.379081, 0.554935, -0.667455, 0.014008, -0.392919, 0.254371, 0.305401, -0.430688, 0.506823, -0.581454, 0.228409, -0.203115, 0.49464, -0.458002, -0.37801, -0.263843, -0.416689, -0.402976, -0.051297, -0.22618, 0.421913, -0.617966, 0.112717, -0.456239, -0.106644, -0.232308, 0.147005, 0.12257, 0.08602, 0.090733, 0.350796, 0.352817, 0.1766, 0.177008, 0.172564, 0.135115, 0.130824, 0.129069, 0.127683, 0.121575, 0.129256, 0.130461, 0.128455, 0.133527, 0.449009, 0.114614, 0.147499]"
O=c1n([C@@H]2O[C@H](CO)C=C2)cc(C)c(=O)[nH]1,"[-0.678262, 0.670238, -0.19923, 0.311761, -0.374368, 0.17925, 0.063434, -0.619692, -0.142962, -0.202655, 0.043871, -0.081247, -0.341436, 0.570874, -0.650055, -0.480075, 0.071871, 0.067013, 0.064839, 0.066382, 0.443618, 0.153516, 0.16127, 0.11162, 0.132736, 0.121409, 0.121477, 0.414802]"
[O-]C(=O)c1oc2c(cc3c(n(CC)c(C([O-])=O)cc3=O)c2CCC)c(=O)c1,"[-0.769756, 0.674816, -0.770133, 0.199567, -0.149336, 0.214997, -0.139019, -0.05802, -0.115898, 0.13964, -0.04867, 0.010107, -0.354082, 0.106041, 0.667844, -0.771988, -0.767438, -0.357629, 0.46276, -0.670532, -0.059133, -0.173618, -0.069139, -0.324302, 0.488671, -0.631493, -0.372045, 0.112045, 0.082823, 0.096938, 0.122106, 0.112581, 0.130617, 0.160483, 0.096932, 0.093612, 0.07681, 0.063181, 0.103444, 0.101841, 0.1021, 0.182274]"
O(c1cc(N[C@@H](CCC[NH3+])C)c2ncccc2c1)C,"[-0.246677, 0.286365, -0.376118, 0.209406, -0.391633, 0.200173, -0.183299, -0.156863, 0.050274, -0.441972, -0.389238, 0.084784, -0.32496, 0.066699, -0.154646, -0.100849, 0.071238, -0.371592, -0.12744, 0.144749, 0.313955, 0.038644, 0.082509, 0.077328, 0.085438, 0.087871, 0.091085, 0.088889, 0.398599, 0.395741, 0.390812, 0.107094, 0.11103, 0.109938, 0.080685, 0.122311, 0.124234, 0.127962, 0.111093, 0.103724, 0.102658]"
Clc1c(-c2noc(C)c2C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C([O-])=O)c(Cl)ccc1,"[-0.084297, 0.130007, -0.085603, 0.186569, -0.303203, -0.05987, 0.328931, -0.427314, -0.291908, 0.60129, -0.613642, -0.41419, 0.006472, 0.490245, -0.522437, -0.217508, 0.039716, -0.183206, 0.224946, -0.386762, -0.400239, -0.069511, 0.693079, -0.83143, -0.785934, 0.139613, -0.104672, -0.165668, -0.035031, -0.167543, 0.165164, 0.161567, 0.161586, 0.283391, 0.136654, 0.109196, 0.118068, 0.134678, 0.128285, 0.111132, 0.131172, 0.131117, 0.11152, 0.144535, 0.132871, 0.148165]"
O=C(NCC[NH+](CC)CC)c1c2c(nc(OCCCC)c1)cccc2,"[-0.588933, 0.533808, -0.380826, 0.007097, -0.082198, -0.033388, 0.000983, -0.354734, 0.003586, -0.361303, -0.012176, -0.016895, 0.225656, -0.505406, 0.450904, -0.280499, 0.0763, -0.171142, -0.06873, -0.323795, -0.263783, -0.17718, -0.070187, -0.102834, -0.132, 0.367027, 0.119717, 0.096167, 0.127431, 0.127375, 0.255552, 0.11248, 0.10835, 0.119533, 0.133474, 0.118055, 0.114788, 0.11088, 0.117935, 0.116663, 0.13324, 0.075303, 0.056995, 0.078408, 0.090657, 0.063065, 0.062395, 0.096621, 0.097798, 0.097676, 0.167939, 0.121508, 0.111409, 0.114177, 0.11506]"
O=C1N([C@@H](C(=O)N)CC)CCC1,"[-0.700468, 0.551743, -0.151662, -0.014659, 0.602223, -0.688078, -0.695637, -0.115395, -0.322743, -0.034438, -0.124518, -0.266972, 0.097287, 0.387638, 0.398562, 0.084246, 0.091903, 0.107335, 0.109665, 0.103232, 0.079579, 0.07054, 0.086896, 0.091816, 0.124298, 0.127605]"
[O-][N+](=O)c1c(O)c(O)cc(/C=C(\C#N)C(=O)N(CC)CC)c1,"[-0.449893, 0.62367, -0.437382, -0.042104, 0.221165, -0.461535, 0.218566, -0.508049, -0.229876, 0.095516, -0.055741, -0.113952, 0.323268, -0.481842, 0.494582, -0.66332, -0.129985, 0.027374, -0.357981, 0.011544, -0.356538, -0.179343, 0.460461, 0.474538, 0.164916, 0.175055, 0.082619, 0.084297, 0.122595, 0.114647, 0.111297, 0.091666, 0.075784, 0.10797, 0.11404, 0.122921, 0.149052]"
[O-][N+](=O)O[C@H]1[C@H]2OC[C@H](O)[C@H]2OC1,"[-0.386512, 0.722513, -0.367106, -0.220614, 0.098624, 0.103638, -0.342143, 0.001303, 0.190278, -0.65194, 0.081139, -0.348809, -0.000756, 0.106936, 0.084453, 0.065306, 0.09307, 0.058923, 0.45102, 0.085547, 0.080089, 0.095041]"
[N@H+](Cc1c2c(ccc1)cccc2)(Cc1ccc(C(C)(C)C)cc1)C,"[0.047381, -0.091692, 0.038955, 0.018093, 0.065812, -0.152566, -0.090245, -0.162199, -0.143283, -0.098029, -0.09286, -0.153211, -0.102052, 0.052022, -0.142462, -0.145429, 0.061004, 0.230283, -0.383561, -0.38493, -0.386528, -0.137738, -0.1396, -0.24388, 0.327449, 0.138884, 0.130248, 0.115581, 0.112658, 0.122211, 0.114455, 0.108572, 0.110834, 0.117627, 0.13011, 0.127054, 0.125359, 0.110589, 0.111841, 0.108635, 0.10677, 0.10843, 0.10815, 0.11322, 0.112804, 0.108849, 0.108422, 0.11109, 0.11609, 0.131913, 0.145723, 0.153146]"
s1c(OC(=O)C)cc2c1CC[N@H+]([C@@H](c1c(F)cccc1)C(=O)C1CC1)C2,"[-0.000375, 0.18573, -0.274844, 0.735997, -0.575039, -0.516105, -0.288836, 0.033068, -0.028952, -0.163377, -0.028859, -0.024292, -0.055906, -0.093443, 0.265396, -0.149813, -0.222017, -0.051432, -0.106744, -0.1085, 0.459014, -0.470386, -0.150224, -0.205031, -0.206008, -0.066113, 0.164209, 0.176624, 0.185907, 0.167947, 0.126661, 0.112686, 0.139363, 0.114658, 0.316356, 0.139197, 0.155865, 0.123005, 0.119669, 0.138917, 0.141577, 0.130496, 0.124445, 0.117968, 0.12361, 0.134987, 0.152946]"
FC1(F)[C@H](n2c(=O)nc(N)cc2)O[C@H](CO)[C@H]1O,"[-0.216493, 0.433711, -0.218799, 0.149877, -0.169288, 0.666293, -0.728061, -0.706777, 0.54727, -0.630856, -0.349519, 0.105205, -0.326095, 0.110519, 0.07405, -0.624458, 0.064761, -0.589695, 0.102971, 0.389288, 0.402873, 0.171486, 0.126506, 0.08388, 0.060492, 0.078672, 0.440641, 0.111046, 0.440498]"
Clc1cc2c(cc1)NC(=O)[C@@H](C([O-])=O)N=C2c1ccccc1,"[-0.14064, 0.143073, -0.172523, -0.059551, 0.20786, -0.164299, -0.127054, -0.403357, 0.586583, -0.642198, -0.115791, 0.709356, -0.830503, -0.803009, -0.388964, 0.229354, 0.014581, -0.114083, -0.097095, -0.087026, -0.094972, -0.117067, 0.142059, 0.152269, 0.141979, 0.374747, 0.106623, 0.104818, 0.113733, 0.110382, 0.109923, 0.110788]"
Clc1cc2c(cc1)-n1c(nnc1)CN=C2c1ccccc1,"[-0.124055, 0.154984, -0.164041, -0.035266, 0.146108, -0.147252, -0.119294, -0.071544, 0.290092, -0.396317, -0.346294, 0.117551, -0.064836, -0.400635, 0.226836, 0.012862, -0.12109, -0.092441, -0.090197, -0.092137, -0.120336, 0.146423, 0.162214, 0.150622, 0.178924, 0.120601, 0.117903, 0.113285, 0.113239, 0.111153, 0.113599, 0.109338]"
[O-]C(=O)[C@@H]([NH3+])[C@H](CC)C,"[-0.80435, 0.670344, -0.772739, 0.015111, -0.442996, 0.034237, -0.116852, -0.323569, -0.362264, 0.112765, 0.383665, 0.384812, 0.388381, 0.061112, 0.074861, 0.074125, 0.101776, 0.099655, 0.100622, 0.107336, 0.108502, 0.105468]"
Clc1cc2nc(O)oc2cc1,"[-0.148993, 0.147524, -0.233096, 0.178929, -0.631846, 0.663784, -0.515539, -0.256153, 0.160447, -0.167993, -0.169283, 0.158675, 0.519397, 0.157875, 0.136272]"
Clc1cc2c(cc1)N(C(=O)c1c(C)cc(NC(=O)c3c(C)cccc3)cc1)CCC[C@H]2O,"[-0.140253, 0.162059, -0.195623, -0.023566, 0.134178, -0.134222, -0.146205, -0.195569, 0.510697, -0.6459, -0.134714, 0.165676, -0.378425, -0.258282, 0.264661, -0.407007, 0.573273, -0.616187, -0.121076, 0.145232, -0.380642, -0.159177, -0.089067, -0.105994, -0.116914, -0.202329, -0.085826, -0.025289, -0.140134, -0.198038, 0.236779, -0.622078, 0.146084, 0.142916, 0.140814, 0.13404, 0.125021, 0.116582, 0.131014, 0.351979, 0.125049, 0.124128, 0.123315, 0.113958, 0.109208, 0.112228, 0.119265, 0.140871, 0.12197, 0.089277, 0.080195, 0.095579, 0.07858, 0.084578, 0.095735, 0.066193, 0.361382]"
O=c1[nH]c(N)nc2c1N[C@H]([C@H](O)[C@@H](O)C)CN2,"[-0.732969, 0.508573, -0.466274, 0.62613, -0.724258, -0.684228, 0.360052, -0.1592, -0.460774, 0.095179, 0.144428, -0.614503, 0.23143, -0.628145, -0.416304, -0.006654, -0.391163, 0.398328, 0.396981, 0.384998, 0.283059, 0.051753, 0.05107, 0.427084, 0.029608, 0.441518, 0.123295, 0.123232, 0.118713, 0.080648, 0.068371, 0.340024]"
O=c1nc(N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.701918, 0.68874, -0.724288, 0.675179, -0.655265, -0.56333, 0.300783, -0.216091, 0.315789, -0.372135, 0.119286, 0.067218, -0.638456, 0.232835, -0.649592, -0.305852, 0.410691, 0.414005, 0.108667, 0.073815, 0.06523, 0.071836, 0.066459, 0.446884, 0.063713, 0.442043, 0.127546, 0.13621]"
Fc1c(-c2cc(C([O-])=O)c(O)cc2)ccc(F)c1,"[-0.15394, 0.284112, -0.079267, 0.037742, -0.113446, -0.21097, 0.694061, -0.798106, -0.755934, 0.339538, -0.578591, -0.23565, -0.099384, -0.079699, -0.259313, 0.32519, -0.164204, -0.371675, 0.109879, 0.399336, 0.134314, 0.116809, 0.121625, 0.14924, 0.188332]"
[O-]C(=O)[C@@H]([NH3+])Cc1cc(O)c(O)cc1,"[-0.795774, 0.668552, -0.789499, 0.069587, -0.440875, -0.220301, 0.09079, -0.287189, 0.211059, -0.548644, 0.189398, -0.537824, -0.22745, -0.173695, 0.110994, 0.389058, 0.384159, 0.382353, 0.104699, 0.108501, 0.14195, 0.454841, 0.464407, 0.137319, 0.113584]"
Clc1c(NC2=NCCN2)c(Cl)cc(N)c1,"[-0.109827, 0.097952, 0.055032, -0.448935, 0.522174, -0.656143, 0.024368, 0.018149, -0.509079, 0.107062, -0.118859, -0.314305, 0.347901, -0.69042, -0.310207, 0.344937, 0.066996, 0.066639, 0.058623, 0.066607, 0.336064, 0.153314, 0.376244, 0.366659, 0.149054]"
S1C(=O)NC(=O)[C@H]1Cc1ccc(OCCc2ncc(CC)cc2)cc1,"[-0.108267, 0.549519, -0.562333, -0.449644, 0.617276, -0.585274, -0.119344, -0.178498, 0.068875, -0.129573, -0.218711, 0.265442, -0.283062, 0.078703, -0.237449, 0.265546, -0.463537, 0.049905, 0.06341, -0.120422, -0.321933, -0.09409, -0.187834, -0.237455, -0.116415, 0.411646, 0.16326, 0.102804, 0.105402, 0.112675, 0.130438, 0.071955, 0.072393, 0.102102, 0.108907, 0.092425, 0.084563, 0.083247, 0.10288, 0.104833, 0.102527, 0.123235, 0.129875, 0.127615, 0.122381]"
O=C1Nc2c(nccc2C)N(C2CC2)c2ncccc21,"[-0.67386, 0.581616, -0.372608, 0.044501, 0.262137, -0.433624, 0.106302, -0.218088, 0.141796, -0.374306, -0.253214, 0.095795, -0.248158, -0.248429, 0.338717, -0.428043, 0.132916, -0.162895, -0.017909, -0.180701, 0.357474, 0.092435, 0.134004, 0.132073, 0.129815, 0.140405, 0.053816, 0.125524, 0.123382, 0.122384, 0.126937, 0.100853, 0.136576, 0.132376]"
O=C(OC(C)C)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,"[-0.650609, 0.670254, -0.315215, 0.306629, -0.406798, -0.407836, -0.29172, -0.103904, -0.107057, -0.139955, -0.137492, -0.140141, -0.074975, -0.08012, -0.145031, -0.212509, 0.25591, -0.65384, -0.205976, -0.171752, 0.11047, -0.165908, -0.099532, -0.122711, -0.100521, -0.16217, 0.257566, -0.652064, -0.285108, 0.242226, -0.621837, 0.042997, 0.123554, 0.120791, 0.127106, 0.116234, 0.12376, 0.130175, 0.13192, 0.118396, 0.082167, 0.074493, 0.083909, 0.083684, 0.089316, 0.088844, 0.083766, 0.076754, 0.071403, 0.072283, 0.069627, 0.07481, 0.093129, 0.086961, 0.038264, 0.429857, 0.087716, 0.080326, 0.089668, 0.083654, 0.112276, 0.104794, 0.105454, 0.103089, 0.110997, 0.025727, 0.430723, 0.103962, 0.102559, 0.045185, 0.391395]"
O(c1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@](O)(C#C)CC3)CC1)CC2)C,"[-0.262483, 0.257318, -0.29493, 0.084432, -0.009769, -0.117467, -0.257877, -0.026254, -0.030141, -0.045961, 0.087807, -0.365455, 0.332734, -0.637929, -0.075618, -0.365894, -0.216028, -0.151368, -0.171444, -0.151757, -0.153946, -0.155814, -0.122527, 0.127529, 0.102787, 0.124696, 0.059944, 0.064249, 0.056844, 0.112523, 0.109469, 0.110544, 0.443599, 0.272516, 0.096658, 0.090989, 0.077387, 0.076333, 0.074317, 0.067988, 0.078632, 0.073594, 0.077016, 0.076538, 0.083699, 0.083065, 0.099507, 0.099619, 0.110327]"
[O-]C(=O)CC[C@H]([NH3+])C=C,"[-0.870464, 0.753534, -0.823195, -0.278634, -0.170009, 0.189161, -0.495069, -0.103155, -0.300197, 0.110324, 0.111521, 0.091919, 0.091433, 0.081629, 0.404817, 0.395436, 0.411144, 0.11479, 0.144228, 0.140785]"
Clc1cnc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CC[NH+](C)CC2)cc1,"[-0.118798, 0.093901, 0.043885, -0.389805, 0.343049, -0.270945, 0.49697, -0.538839, 0.051996, -0.304418, 0.059082, 0.082669, -0.322793, 0.148393, 0.230722, -0.33231, 0.667919, -0.603267, -0.209086, -0.047859, -0.072985, 0.038179, -0.246202, -0.070727, -0.049815, -0.186031, -0.080858, 0.12872, 0.130978, 0.127776, 0.127684, 0.115065, 0.117627, 0.129722, 0.13906, 0.341204, 0.14105, 0.142753, 0.150535, 0.134597, 0.130149, 0.1125, 0.111877, 0.151531, 0.155146]"
O=C1N(CC)C[C@H](CC[NH+]2CCOCC2)C1(c1ccccc1)c1ccccc1,"[-0.633258, 0.476408, -0.148225, 0.033114, -0.356884, -0.070707, -0.017194, -0.197922, -0.04362, 0.002161, -0.092622, 0.035179, -0.339597, 0.042503, -0.08638, -0.070971, 0.071285, -0.148951, -0.093729, -0.111432, -0.093549, -0.147515, 0.0744, -0.136914, -0.09, -0.100349, -0.086154, -0.144356, 0.075168, 0.083463, 0.124474, 0.112032, 0.112002, 0.095446, 0.084276, 0.077457, 0.107884, 0.088683, 0.124183, 0.116215, 0.332302, 0.134492, 0.132094, 0.078294, 0.10146, 0.098243, 0.074996, 0.132672, 0.12923, 0.117525, 0.106833, 0.105507, 0.106918, 0.10933, 0.10172, 0.107072, 0.103933, 0.106313, 0.095063]"
O=C(OCC#CC[NH+](CC)CC)[C@](O)(c1ccccc1)C1CCCCC1,"[-0.579156, 0.551133, -0.250326, 0.10363, -0.115454, -0.102707, -0.009928, -0.026007, 0.008705, -0.363848, 0.012205, -0.366399, 0.15915, -0.594575, 0.030152, -0.125479, -0.107324, -0.106488, -0.10196, -0.122988, -0.042506, -0.14486, -0.120677, -0.124505, -0.122485, -0.14144, 0.131981, 0.112921, 0.154963, 0.153437, 0.332232, 0.109906, 0.12127, 0.122607, 0.132975, 0.12586, 0.093205, 0.113638, 0.118297, 0.137253, 0.127789, 0.430424, 0.111862, 0.10821, 0.106892, 0.1069, 0.108017, 0.063022, 0.079306, 0.068837, 0.061076, 0.066051, 0.064973, 0.06351, 0.065491, 0.062406, 0.074164, 0.074666]"
Clc1c(Cl)cccc1-c1nnc(N)nc1N,"[-0.090723, 0.047194, 0.095693, -0.11191, -0.144353, -0.071049, -0.12282, 0.004301, -0.000445, -0.211263, -0.481176, 0.600268, -0.664194, -0.60707, 0.443099, -0.622005, 0.143274, 0.124422, 0.12632, 0.388765, 0.391993, 0.394653, 0.367024]"
O=C1N[C@H]2[C@](C)(C=C1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](C(=O)NC(C)(C)C)CC3)CC1)CC2,"[-0.750466, 0.605042, -0.439808, 0.124095, 0.095118, -0.379539, -0.038972, -0.278365, -0.047456, -0.032043, -0.045838, 0.151623, -0.381565, -0.162223, 0.591418, -0.717683, -0.475083, 0.40252, -0.420869, -0.41093, -0.419182, -0.126449, -0.159292, -0.180046, -0.15312, -0.15194, -0.174535, 0.359951, 0.042386, 0.120872, 0.114186, 0.115393, 0.114887, 0.145468, 0.058119, 0.060126, 0.06034, 0.114157, 0.10611, 0.115355, 0.078569, 0.334675, 0.122384, 0.120286, 0.112914, 0.120867, 0.124939, 0.121134, 0.118799, 0.122526, 0.117675, 0.073395, 0.077351, 0.077008, 0.079203, 0.07741, 0.076455, 0.078044, 0.079207, 0.076769, 0.079766, 0.088503, 0.090356]"
O=C(N[C@@H]([C@H](O)c1cc2c(cc1)OCCO2)C[NH+]1CCCC1)CCCCCCC,"[-0.668633, 0.595474, -0.435147, 0.078263, 0.167794, -0.590634, 0.019891, -0.237291, 0.149302, 0.139388, -0.190998, -0.154876, -0.278833, 0.021459, 0.016228, -0.267385, -0.104312, 0.039031, -0.039655, -0.141653, -0.139192, -0.044314, -0.278873, -0.101878, -0.124405, -0.126777, -0.129829, -0.075194, -0.323548, 0.334446, 0.078289, 0.050939, 0.437808, 0.13592, 0.134974, 0.116339, 0.105491, 0.083597, 0.084488, 0.104199, 0.11225, 0.128574, 0.344296, 0.087175, 0.115533, 0.093721, 0.086426, 0.093875, 0.08631, 0.116624, 0.110051, 0.11768, 0.113324, 0.072091, 0.075926, 0.071112, 0.070547, 0.067473, 0.066988, 0.066512, 0.061423, 0.060971, 0.056021, 0.094313, 0.095818, 0.095077]"
FC(F)(F)COc1c(OCC[NH2+][C@@H](Cc2cc(C(=O)N)c3c(c2)CCN3CCCO)C)cccc1,"[-0.256494, 0.76015, -0.25311, -0.258114, -0.173241, -0.240006, 0.132904, 0.155004, -0.237431, 0.018467, -0.049875, -0.221365, 0.19611, -0.23771, 0.089019, -0.172624, -0.145514, 0.640686, -0.715479, -0.673744, 0.113304, 0.04474, -0.193663, -0.178381, -0.024837, -0.207196, -0.032422, -0.206428, 0.142594, -0.654262, -0.397987, -0.224534, -0.085873, -0.111852, -0.186029, 0.157217, 0.133547, 0.100834, 0.099859, 0.133541, 0.125281, 0.367827, 0.332667, 0.090624, 0.106086, 0.114829, 0.11501, 0.389351, 0.369049, 0.129522, 0.100749, 0.095695, 0.080022, 0.068028, 0.059783, 0.081383, 0.091387, 0.076455, 0.045674, 0.062141, 0.436283, 0.135393, 0.131088, 0.124156, 0.138944, 0.111909, 0.108434, 0.132424]"
O=C(N)c1c(O)ccc([C@@H](O)C[NH2+][C@@H](CCc2ccccc2)C)c1,"[-0.714966, 0.646711, -0.681421, -0.202599, 0.317127, -0.536065, -0.220393, -0.089852, -0.009884, 0.197605, -0.604475, -0.077772, -0.214282, 0.196922, -0.189488, -0.168299, 0.108911, -0.164537, -0.096265, -0.119726, -0.095456, -0.16476, -0.400366, -0.133369, 0.397454, 0.389883, 0.432014, 0.140868, 0.113168, 0.062981, 0.440436, 0.127564, 0.111675, 0.33746, 0.358143, 0.083278, 0.099289, 0.092777, 0.086312, 0.089622, 0.110347, 0.105059, 0.105605, 0.102629, 0.111086, 0.126269, 0.134361, 0.131862, 0.126556]"
O=C(OCC(c1ccccc1)COC(=O)N)N,"[-0.751253, 0.813875, -0.332365, 0.04866, -0.074792, 0.07458, -0.15697, -0.090417, -0.114628, -0.090329, -0.155756, 0.048226, -0.335624, 0.813194, -0.751474, -0.747407, -0.750354, 0.07781, 0.077202, 0.091794, 0.113495, 0.10629, 0.107589, 0.106586, 0.113113, 0.07879, 0.073793, 0.403871, 0.39676, 0.401008, 0.404734]"
Oc1c(C)ncc(CO)c1CO,"[-0.519483, 0.179043, 0.198081, -0.405114, -0.461228, 0.022877, -0.002192, 0.107315, -0.624466, -0.058776, 0.11232, -0.601665, 0.454089, 0.132735, 0.136425, 0.134732, 0.079468, 0.056117, 0.062044, 0.437958, 0.05642, 0.068614, 0.434686]"
S(=O)(=O)(NC(=O)COCCCCN(c1nc(-c2ccccc2)c(-c2ccccc2)nc1)C(C)C)C,"[1.362726, -0.6701, -0.65801, -0.588054, 0.614632, -0.60527, -0.100026, -0.302215, 0.065348, -0.155539, -0.158485, -0.026879, -0.166146, 0.302251, -0.437514, 0.167197, 0.028786, -0.13719, -0.091599, -0.105218, -0.090135, -0.127046, 0.085364, 0.035411, -0.142058, -0.097008, -0.105626, -0.095199, -0.132559, -0.367867, -0.043297, 0.214784, -0.389765, -0.388088, -0.568284, 0.402164, 0.121107, 0.135655, 0.049901, 0.065468, 0.08481, 0.088475, 0.07744, 0.076523, 0.089198, 0.074297, 0.116314, 0.107162, 0.10807, 0.105457, 0.110535, 0.111352, 0.107922, 0.106222, 0.10767, 0.106738, 0.102074, 0.04817, 0.115705, 0.11925, 0.111671, 0.116517, 0.112487, 0.122309, 0.23896, 0.207532, 0.225525]"
F[C@@H]1C2=CC(=O)C=C[C@]2(C)[C@H]2[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)OC(C)(C)O[C@@H]4C[C@H]3[C@@H]2C1,"[-0.212774, 0.204757, 0.059463, -0.293345, 0.514496, -0.636509, -0.250615, -0.02745, 0.126573, -0.387681, -0.121192, 0.23978, -0.586988, -0.257368, 0.110139, -0.390307, 0.074329, 0.398489, -0.480253, -0.028046, -0.589239, -0.366671, 0.555385, -0.473137, -0.464821, -0.395762, 0.15123, -0.236158, -0.043997, -0.021178, -0.236971, 0.076104, 0.137233, 0.140026, 0.118323, 0.121655, 0.124636, 0.131015, 0.082692, 0.050634, 0.382572, 0.092699, 0.098307, 0.129837, 0.126699, 0.129796, 0.120196, 0.111926, 0.424221, 0.136056, 0.139885, 0.138673, 0.140986, 0.13947, 0.135765, 0.072098, 0.104487, 0.108002, 0.060959, 0.076912, 0.107985, 0.105972]"
Cl[C@H]1[C@@H]2[C@@H]([C@]3(C)C(=CC(=O)C=C3)C1)[C@@H](O)C[C@]1(C)[C@@](O)(C(=O)CO)[C@H](C)C[C@@H]21,"[-0.215321, 0.124576, -0.078275, -0.118211, 0.110224, -0.378689, 0.153262, -0.313861, 0.519082, -0.647516, -0.247086, -0.030095, -0.230072, 0.252302, -0.589026, -0.265833, 0.097416, -0.387385, 0.150238, -0.584698, 0.427891, -0.507395, -8.1e-05, -0.604243, 0.007597, -0.356257, -0.197652, -0.050539, 0.099455, 0.093757, 0.075681, 0.128877, 0.122052, 0.118574, 0.138832, 0.134462, 0.121994, 0.129139, 0.114593, 0.048252, 0.381429, 0.089727, 0.096022, 0.122659, 0.121911, 0.126515, 0.419823, 0.11569, 0.09849, 0.420671, 0.064189, 0.116092, 0.11385, 0.108216, 0.084672, 0.089014, 0.065012]"
Clc1c(S(=O)(=O)N)cc([C@@]2(O)NC(=O)c3c2cccc3)cc1,"[-0.096658, 0.157448, -0.181485, 1.285224, -0.674956, -0.640521, -0.822843, -0.083184, -0.002573, 0.427642, -0.619888, -0.502248, 0.578614, -0.674794, -0.098555, -0.031679, -0.115686, -0.069446, -0.093684, -0.082551, -0.062306, -0.147507, 0.408686, 0.401602, 0.122085, 0.459026, 0.390331, 0.126754, 0.11861, 0.115004, 0.120782, 0.130244, 0.158514]"
SC([C@H]([NH3+])C([O-])=O)(C)C,"[-0.330905, 0.236648, 0.002314, -0.43357, 0.66397, -0.766261, -0.784505, -0.402063, -0.394456, 0.195467, 0.129009, 0.383906, 0.359859, 0.397222, 0.128535, 0.130689, 0.128021, 0.120744, 0.1181, 0.117277]"
Clc1c(S(=O)(=O)N)cc(C(=O)NN2c3c(cccc3)C[C@H]2C)cc1,"[-0.095287, 0.160506, -0.176659, 1.282798, -0.638446, -0.668831, -0.817269, -0.081465, -0.031668, 0.553472, -0.659336, -0.316017, -0.1106, 0.093129, 0.039037, -0.144817, -0.129137, -0.09826, -0.187923, -0.214498, 0.162733, -0.389906, -0.059943, -0.142605, 0.402765, 0.4067, 0.143807, 0.339818, 0.117595, 0.104004, 0.109419, 0.123074, 0.101668, 0.106787, 0.046655, 0.123715, 0.129029, 0.111829, 0.143593, 0.160537]"
O=C(O[C@H]1C[C@@H]2[N@@H+](C)[C@H](C1)CC2)[C@H](c1ccccc1)CO,"[-0.597577, 0.627985, -0.304216, 0.228327, -0.268551, 0.117074, 0.013745, -0.251541, 0.115782, -0.253998, -0.183854, -0.187162, -0.215782, 0.087096, -0.147718, -0.091967, -0.109365, -0.088395, -0.154402, 0.127089, -0.62608, 0.063247, 0.123949, 0.126202, 0.101999, 0.328144, 0.145159, 0.1419, 0.146599, 0.099334, 0.120638, 0.125145, 0.098431, 0.092505, 0.094944, 0.108109, 0.139368, 0.112572, 0.108129, 0.108365, 0.108884, 0.114317, 0.066999, 0.051303, 0.437271]"
O=C1N(C)C(=O)[C@]([C@H](C#CCC)C)(CC=C)C(=O)N1,"[-0.626605, 0.683004, -0.197186, -0.207111, 0.514733, -0.532818, -0.132455, 0.111581, -0.177366, -0.095392, -0.030276, -0.321761, -0.356398, -0.153007, -0.020658, -0.340591, 0.588005, -0.53637, -0.510843, 0.129325, 0.126452, 0.130325, 0.098671, 0.096288, 0.099554, 0.108083, 0.105576, 0.10551, 0.114386, 0.12592, 0.118162, 0.108667, 0.0964, 0.089836, 0.135427, 0.132321, 0.420609]"
Clc1c(Cc2ccc(OCC)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-0.120505, 0.092684, 0.064554, -0.202822, 0.072725, -0.127537, -0.226202, 0.262593, -0.316071, 0.11925, -0.370596, -0.232879, -0.128668, -0.188656, 0.044783, 0.09938, -0.348954, 0.09618, 0.083216, -0.643638, 0.124934, -0.626768, 0.117609, -0.635386, 0.136467, -0.616085, -0.125007, -0.150802, 0.105366, 0.100142, 0.108496, 0.127058, 0.071562, 0.063364, 0.116161, 0.108948, 0.12231, 0.127104, 0.111522, 0.12104, 0.06578, 0.067099, 0.052765, 0.081263, 0.443635, 0.062517, 0.442231, 0.061161, 0.453119, 0.057175, 0.42804, 0.117496, 0.130847]"
O=C(O[C@H]1C[N+](C)(C)CCC1)C(O)(c1ccccc1)c1ccccc1,"[-0.564201, 0.552611, -0.28276, 0.181867, -0.142697, 0.236946, -0.285317, -0.285775, -0.07252, -0.14103, -0.200184, 0.157639, -0.592177, 0.015261, -0.133957, -0.096017, -0.098292, -0.094318, -0.124887, 0.022876, -0.118612, -0.095763, -0.101321, -0.089394, -0.129454, 0.078352, 0.132906, 0.149745, 0.154129, 0.153981, 0.153534, 0.154146, 0.155396, 0.158415, 0.124866, 0.121448, 0.095148, 0.111387, 0.100573, 0.100494, 0.442881, 0.116027, 0.110139, 0.106699, 0.11022, 0.107545, 0.107644, 0.109529, 0.108203, 0.109328, 0.10874]"
Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)c(OC)cc1,"[-0.152269, 0.127088, -0.150951, -0.154094, 0.574983, -0.685185, -0.40044, 0.045342, -0.208535, 0.135794, -0.145649, -0.06886, -0.124918, 1.253268, -0.733382, -0.740394, -0.893523, 0.753794, -0.733606, -0.524464, 0.201128, -0.183733, -0.118498, -0.128227, -0.109793, -0.189899, -0.07612, -0.14111, 0.245496, -0.197802, -0.136106, -0.21519, -0.120563, 0.136271, 0.330551, 0.074975, 0.078835, 0.098141, 0.104727, 0.129579, 0.121838, 0.325224, 0.050395, 0.074115, 0.076447, 0.061147, 0.063582, 0.064296, 0.064064, 0.066099, 0.064033, 0.075859, 0.065813, 0.126487, 0.127548, 0.105482, 0.10683, 0.116707, 0.143642, 0.143733]"
Oc1c(CO)cc([C@@H](O)C[NH2+]C(C)(C)C)cc1,"[-0.55977, 0.279335, -0.054951, 0.118733, -0.616584, -0.175215, -0.01264, 0.207299, -0.600851, -0.064442, -0.269648, 0.389979, -0.424312, -0.426065, -0.429123, -0.114074, -0.248706, 0.473977, 0.052179, 0.056814, 0.439705, 0.102975, 0.052422, 0.43782, 0.107757, 0.122204, 0.362755, 0.338673, 0.136823, 0.126596, 0.136762, 0.132011, 0.132846, 0.133921, 0.130561, 0.136918, 0.139266, 0.107678, 0.140371]"
ClCC(=O)[C@]1(OC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@](F)([C@]4(C)C(=CC(=O)C=C4)[C@@H](F)C3)[C@H](O)C2)C[C@@H]1C,"[-0.138536, -0.1836, 0.439335, -0.491052, 0.109458, -0.317775, 0.648803, -0.582062, -0.234454, -0.308203, 0.118075, -0.396094, -0.041115, -0.094465, 0.207999, -0.195608, 0.05558, -0.38632, 0.063206, -0.289577, 0.516347, -0.637493, -0.264055, -0.013005, 0.207641, -0.211681, -0.230246, 0.170157, -0.588563, -0.250545, -0.197534, 0.021481, -0.371993, 0.140703, 0.16904, 0.13357, 0.128274, 0.10819, 0.102615, 0.112349, 0.129756, 0.12634, 0.13581, 0.074937, 0.096936, 0.134978, 0.135807, 0.136744, 0.139371, 0.139616, 0.116771, 0.078043, 0.105539, 0.111611, 0.056335, 0.436611, 0.093993, 0.106015, 0.094318, 0.098883, 0.082709, 0.119508, 0.1221, 0.098418]"
s1c2c(cc1C)C(N1CC[NH+](C)CC1)=Nc1c(cccc1)N2,"[-0.020187, 0.159244, -0.161167, -0.21949, 0.090122, -0.357184, 0.364183, -0.18375, -0.054925, -0.068068, 0.035004, -0.241044, -0.065159, -0.0579, -0.524691, 0.14411, 0.148431, -0.198884, -0.101495, -0.118635, -0.172766, -0.390087, 0.136959, 0.136058, 0.124267, 0.121842, 0.082079, 0.104798, 0.127105, 0.129323, 0.341306, 0.14002, 0.139048, 0.14811, 0.128189, 0.122274, 0.092777, 0.108619, 0.133902, 0.107305, 0.107665, 0.118373, 0.344322]"
S(c1c(N2CC[NH2+]CC2)cccc1)c1c(C)cc(C)cc1,"[-0.091011, -0.011826, 0.13384, -0.223697, -0.056677, -0.025746, -0.201639, -0.01845, -0.052228, -0.165385, -0.087359, -0.092911, -0.122168, -0.013452, 0.128085, -0.373583, -0.22572, 0.161712, -0.376042, -0.168095, -0.13296, 0.106539, 0.04774, 0.100598, 0.109195, 0.390938, 0.367691, 0.108769, 0.116186, 0.061195, 0.083664, 0.122953, 0.111897, 0.113618, 0.116218, 0.124567, 0.121995, 0.111938, 0.117481, 0.118239, 0.119456, 0.119588, 0.11634, 0.108505]"
O=C1N([C@@H]2C(=O)NC(=O)CC2)C(=O)c2c1c(N)ccc2,"[-0.534554, 0.525021, -0.258369, 0.006953, 0.576058, -0.586911, -0.458731, 0.650417, -0.641167, -0.283925, -0.154295, 0.522831, -0.566353, -0.057269, -0.254709, 0.343783, -0.618146, -0.196914, -0.049783, -0.123031, 0.138362, 0.39384, 0.154423, 0.141558, 0.095985, 0.115868, 0.349065, 0.382874, 0.139044, 0.121579, 0.126497]"
[O-]C(=O)/C=C(/C=C/C=C(/C=C/c1c(C)c(C)c(OC)cc1C)C)C,"[-0.828859, 0.758488, -0.834217, -0.359363, 0.166083, -0.174126, -0.090462, -0.186818, 0.142875, -0.171975, -0.08736, -0.060438, 0.068822, -0.356551, -0.033835, -0.343516, 0.197067, -0.230996, -0.129421, -0.332341, 0.128937, -0.363832, -0.369475, -0.366369, 0.146323, 0.109842, 0.105408, 0.10379, 0.106799, 0.096323, 0.110586, 0.11575, 0.116555, 0.113626, 0.113848, 0.107359, 0.10017, 0.109293, 0.099563, 0.124714, 0.113926, 0.113604, 0.118467, 0.119292, 0.119085, 0.124961, 0.125945, 0.11798, 0.124469]"
O=C(OCC[N+](C)(C)C)N,"[-0.74437, 0.813808, -0.330096, 0.048512, -0.113641, 0.269864, -0.280506, -0.284059, -0.281446, -0.764452, 0.085262, 0.086116, 0.136495, 0.136415, 0.153939, 0.153619, 0.151742, 0.152696, 0.157706, 0.157578, 0.157058, 0.151483, 0.156556, 0.416349, 0.413373]"
S1(=O)(=O)N[C@H](Cc2ccccc2)Nc2c1cc(S(=O)(=O)N)c(C(F)(F)F)c2,"[1.259338, -0.635887, -0.66767, -0.611508, 0.318444, -0.252508, 0.105594, -0.158556, -0.089836, -0.110426, -0.093665, -0.155297, -0.40058, 0.307821, -0.234583, -0.032618, -0.168779, 1.271138, -0.668754, -0.686069, -0.788645, -0.066642, 0.759603, -0.240958, -0.251826, -0.243303, -0.192889, 0.368539, 0.0384, 0.115813, 0.134841, 0.116739, 0.10599, 0.107605, 0.107426, 0.115953, 0.375513, 0.147166, 0.405211, 0.404131, 0.185736]"
S(=O)(=O)(NC(=O)C)c1ccc(N)cc1,"[1.234736, -0.656772, -0.656934, -0.594479, 0.723173, -0.674213, -0.49698, -0.206365, -0.043992, -0.229363, 0.34749, -0.665967, -0.229174, -0.048849, 0.385038, 0.158788, 0.171511, 0.172648, 0.123265, 0.145321, 0.3842, 0.383629, 0.145369, 0.12792]"
O=c1n(C)c(=O)c2n(C[C@@H](O)CO)cnc2n1C,"[-0.657139, 0.592369, -0.173406, -0.203903, 0.498364, -0.616442, -0.173829, 0.060134, -0.112901, 0.205817, -0.632906, 0.058532, -0.618864, 0.142395, -0.53331, 0.276474, -0.113795, -0.195974, 0.128647, 0.12201, 0.122877, 0.098161, 0.115919, 0.065239, 0.441062, 0.062515, 0.064421, 0.442188, 0.159256, 0.121244, 0.121851, 0.132994]"
Clc1cc2c(cc1)N(CC(F)(F)F)C(=S)CN=C2c1c(F)cccc1,"[-0.12304, 0.158494, -0.16554, -0.031507, 0.132483, -0.130459, -0.122107, -0.054228, -0.252831, 0.774007, -0.256524, -0.243507, -0.265342, 0.272783, -0.523554, -0.064567, -0.390255, 0.243788, -0.117546, 0.272134, -0.156911, -0.228158, -0.056365, -0.113247, -0.092103, 0.147282, 0.13922, 0.150851, 0.175153, 0.183784, 0.118043, 0.105635, 0.153427, 0.119693, 0.113993, 0.127022]"
Oc1cc([C@@H]([C@H](C[NH+](C)C)C)CC)ccc1,"[-0.588603, 0.339947, -0.293289, 0.110464, -0.040185, 0.021236, -0.095867, 0.08949, -0.248076, -0.251542, -0.374402, -0.095167, -0.327144, -0.205001, -0.062705, -0.271702, 0.475072, 0.12998, 0.063439, 0.05913, 0.114611, 0.112215, 0.315556, 0.144918, 0.141118, 0.149266, 0.15115, 0.143515, 0.14621, 0.119979, 0.117323, 0.121315, 0.069126, 0.071241, 0.097023, 0.102282, 0.097664, 0.108005, 0.103659, 0.13875]"
O=C1[C@H](CC(C)C)C[N@@H+]2[C@@H](c3c(cc(OC)c(OC)c3)CC2)C1,"[-0.527547, 0.526534, -0.131707, -0.175978, 0.124165, -0.366917, -0.361806, -0.06004, -0.039947, 0.107063, -0.022569, 0.058542, -0.275277, 0.150547, -0.188195, -0.136995, 0.156281, -0.233352, -0.12615, -0.255088, -0.180349, -0.04195, -0.328481, 0.116318, 0.085939, 0.078886, 0.040988, 0.103805, 0.106931, 0.104309, 0.10287, 0.10098, 0.10203, 0.127374, 0.133564, 0.349542, 0.123855, 0.133112, 0.102599, 0.103879, 0.114046, 0.100964, 0.097882, 0.095015, 0.139609, 0.101003, 0.114472, 0.120367, 0.127985, 0.139867, 0.161025]"
O(c1c(OC)cccc1)C[C@@H](O)CO,"[-0.278298, 0.147171, 0.14647, -0.198334, -0.13119, -0.225767, -0.105957, -0.117412, -0.204744, 0.001269, 0.17912, -0.646413, 0.049873, -0.616888, 0.113645, 0.102371, 0.102004, 0.129418, 0.11008, 0.105909, 0.133088, 0.081929, 0.068615, 0.045898, 0.428623, 0.076653, 0.0638, 0.439068]"
Clc1c(NC(=O)C([O-])=O)cc(C#N)cc1NC(=O)C([O-])=O,"[-0.028538, -0.037047, 0.223113, -0.367673, 0.455272, -0.559185, 0.602305, -0.736943, -0.766707, -0.207188, 0.069616, 0.331963, -0.507784, -0.207765, 0.221732, -0.362871, 0.455475, -0.559332, 0.599359, -0.733442, -0.766196, 0.29107, 0.152847, 0.152903, 0.285017]"
[O-]C(=O)[C@H](c1cc(Oc2ccccc2)ccc1)C,"[-0.862256, 0.709809, -0.800355, -0.107331, 0.121092, -0.266076, 0.264391, -0.290663, 0.268532, -0.223188, -0.074505, -0.133531, -0.073119, -0.221015, -0.22727, -0.064506, -0.170107, -0.331938, 0.083853, 0.137171, 0.131549, 0.111266, 0.105451, 0.106238, 0.136101, 0.134389, 0.108393, 0.106492, 0.108664, 0.107806, 0.104665]"
[NH2+]=C(N=C(N)N)N(C)C,"[-0.685506, 0.578241, -0.679189, 0.731732, -0.675679, -0.777097, -0.063252, -0.227219, -0.209173, 0.347017, 0.390789, 0.408884, 0.397499, 0.391629, 0.377733, 0.134258, 0.117446, 0.113768, 0.100895, 0.123593, 0.103632]"
O=C(N)c1c(O)ccc([C@@H](O)C[NH2+][C@H](CCc2ccccc2)C)c1,"[-0.742142, 0.642783, -0.695919, -0.186433, 0.326436, -0.52304, -0.246293, -0.078674, -0.019798, 0.197181, -0.598289, -0.066414, -0.226176, 0.185207, -0.189859, -0.167704, 0.107576, -0.164705, -0.09599, -0.120827, -0.096404, -0.165845, -0.39961, -0.123326, 0.399091, 0.369977, 0.478054, 0.15074, 0.115823, 0.063882, 0.431107, 0.113774, 0.115376, 0.362112, 0.36971, 0.070145, 0.097108, 0.090132, 0.085696, 0.091847, 0.112709, 0.104474, 0.106171, 0.104611, 0.110455, 0.12215, 0.13155, 0.135254, 0.116316]"
S(=O)(=O)(Nc1ccc([C@@H](O)C[NH2+]C(C)C)cc1)C,"[1.337489, -0.666472, -0.672683, -0.564817, 0.261446, -0.210048, -0.119405, -0.013735, 0.196353, -0.611158, -0.089794, -0.211709, 0.237689, -0.396455, -0.399548, -0.127999, -0.201222, -0.570384, 0.386103, 0.11854, 0.118015, 0.074742, 0.428446, 0.122444, 0.113643, 0.356978, 0.338647, 0.078653, 0.120282, 0.12862, 0.132272, 0.125371, 0.126701, 0.129131, 0.127096, 0.135386, 0.216959, 0.219424, 0.225001]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C)Cc2c(cccc2)C1,"[-0.776536, 0.673109, -0.825202, 0.005287, -0.145056, 0.449497, -0.592759, 0.059825, -0.231639, 0.003447, 0.590618, -0.563938, -0.265043, 0.121926, -0.366723, -0.171185, -0.178247, 0.11065, -0.163714, -0.097545, -0.120013, -0.09623, -0.162912, -0.377054, -0.068805, 0.035203, 0.058136, -0.151437, -0.10939, -0.103925, -0.151995, -0.20195, 0.096873, 0.131573, 0.345358, 0.350401, 0.145044, 0.075941, 0.077558, 0.120257, 0.124329, 0.121012, 0.097284, 0.120107, 0.088129, 0.09774, 0.113024, 0.105388, 0.10573, 0.105016, 0.112184, 0.14223, 0.137799, 0.140427, 0.084705, 0.121812, 0.114938, 0.10718, 0.105802, 0.117357, 0.102474, 0.105924]"
[O-]C(=O)[C@@]([NH3+])(Cc1cc(O)c(O)cc1)C,"[-0.796318, 0.640302, -0.75261, 0.223305, -0.489972, -0.231455, 0.108027, -0.29471, 0.202159, -0.53653, 0.19838, -0.550097, -0.221807, -0.17177, -0.411616, 0.382874, 0.407591, 0.390807, 0.099951, 0.114098, 0.144444, 0.46303, 0.446984, 0.130892, 0.10655, 0.131166, 0.13234, 0.133983]"
O=C1NC(=O)C(c2ccccc2)(CC)C(=O)N1,"[-0.65107, 0.750841, -0.501952, 0.596191, -0.563432, -0.153966, 0.063943, -0.139222, -0.091044, -0.099645, -0.086218, -0.149707, -0.101708, -0.325325, 0.592884, -0.574891, -0.492763, 0.413335, 0.118267, 0.112294, 0.110838, 0.112372, 0.117146, 0.10202, 0.102775, 0.109049, 0.118749, 0.103275, 0.406965]"
Clc1c([C@@]2([NH2+]C)C(=O)CCCC2)cccc1,"[-0.074248, 0.099607, -0.051914, 0.106263, -0.194934, -0.196287, 0.441698, -0.507615, -0.266478, -0.102618, -0.123942, -0.217018, -0.106917, -0.095633, -0.059283, -0.1567, 0.363076, 0.366608, 0.12639, 0.14155, 0.128092, 0.124634, 0.123341, 0.083891, 0.092587, 0.079075, 0.092584, 0.12761, 0.123432, 0.142699, 0.121062, 0.125631, 0.143757]"
Clc1c2scc(CO[C@H](c3c(Cl)cc(Cl)cc3)Cn3cncc3)c2ccc1,"[-0.121547, 0.115609, -0.068522, 0.040335, -0.209435, 0.018836, 0.045054, -0.303922, 0.132798, -0.049948, 0.12662, -0.098978, -0.22523, 0.173708, -0.134964, -0.167508, -0.079256, -0.094352, 0.021622, 0.10093, -0.546908, -0.037838, -0.117631, 0.030475, -0.141464, -0.082122, -0.164681, 0.170276, 0.079516, 0.074044, 0.061975, 0.159238, 0.139423, 0.122238, 0.114259, 0.121171, 0.14195, 0.126318, 0.150693, 0.121995, 0.118066, 0.13716]"
O=C(O[C@]1(C#C)[C@]2(CC)[C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=NO)CC4)CC3)CC2)CC1)C,"[-0.632409, 0.727093, -0.322514, 0.284383, -0.063135, -0.341067, 0.041916, -0.110213, -0.322152, -0.039239, -0.030254, -0.025959, -0.051039, 0.149611, -0.283325, 0.242883, -0.331173, -0.449235, -0.195457, -0.140416, -0.174693, -0.140175, -0.149767, -0.168826, -0.156378, -0.219693, -0.51117, 0.272957, 0.072794, 0.076801, 0.102579, 0.105901, 0.10421, 0.057937, 0.056447, 0.0584, 0.080221, 0.112569, 0.446743, 0.097633, 0.092492, 0.083575, 0.082719, 0.093163, 0.09565, 0.072906, 0.075874, 0.072332, 0.074575, 0.079221, 0.071476, 0.083333, 0.082759, 0.097854, 0.105284, 0.164404, 0.177264, 0.162331]"
[NH+](CCC=C1c2c(cccc2)CCc2c1cccc2)(C)C,"[0.078392, -0.042049, -0.15675, -0.137809, 0.016897, 0.013798, 0.065575, -0.156687, -0.109314, -0.109673, -0.148286, -0.162956, -0.153502, 0.067408, 0.016565, -0.137221, -0.106812, -0.101927, -0.161123, -0.24372, -0.24535, 0.343783, 0.110798, 0.112889, 0.097494, 0.088429, 0.10402, 0.108863, 0.104042, 0.105284, 0.109834, 0.083031, 0.090424, 0.089071, 0.08642, 0.103909, 0.104858, 0.105995, 0.11112, 0.139647, 0.145612, 0.141028, 0.142138, 0.141263, 0.14459]"
[O-][N+](=O)c1oc(C=NN2C(=O)NC(=O)C2)cc1,"[-0.443361, 0.567969, -0.445953, 0.159005, -0.183539, 0.250235, -0.027637, -0.191363, -0.012929, 0.642682, -0.622691, -0.500237, 0.637325, -0.594764, -0.240468, -0.202156, -0.14463, 0.157315, 0.436187, 0.191628, 0.181879, 0.180325, 0.205179]"
O=CNc1c(O)ccc([C@@H](O)C[NH2+][C@H](Cc2ccc(OC)cc2)C)c1,"[-0.675437, 0.455609, -0.344913, 0.110028, 0.238921, -0.517322, -0.229585, -0.136765, -0.003249, 0.207065, -0.622237, -0.09797, -0.222498, 0.201839, -0.240791, 0.073551, -0.124525, -0.241501, 0.256376, -0.257246, -0.127083, -0.220342, -0.123385, -0.405582, -0.222396, 0.089639, 0.362679, 0.463074, 0.146993, 0.132941, 0.071277, 0.427142, 0.114109, 0.120765, 0.352724, 0.362546, 0.078391, 0.102037, 0.111816, 0.118367, 0.128693, 0.112319, 0.102279, 0.101402, 0.127826, 0.110484, 0.133001, 0.129781, 0.130481, 0.138673]"
O[C@@H]1C/C(=C/C=C2/[C@H]3[C@@](C)([C@@H]([C@@H](/C=C/[C@@H](O)C4CC4)C)CC3)CCC2)C(=C)[C@@H](O)C1,"[-0.670721, 0.279395, -0.249066, 0.061474, -0.151427, -0.219563, 0.080276, -0.058942, 0.136421, -0.381541, -0.055336, 0.050335, -0.110245, -0.220065, 0.251346, -0.645638, -0.081342, -0.241807, -0.237986, -0.356177, -0.158039, -0.152032, -0.181465, -0.112147, -0.167066, 0.056787, -0.37066, 0.238266, -0.656284, -0.278725, 0.442409, 0.024106, 0.101666, 0.097399, 0.10244, 0.085823, 0.072868, 0.11161, 0.105538, 0.111202, 0.053759, 0.057785, 0.098576, 0.115536, 0.049942, 0.422606, 0.090996, 0.113824, 0.118272, 0.109974, 0.104621, 0.102189, 0.106369, 0.098811, 0.069049, 0.072196, 0.071402, 0.073611, 0.071114, 0.070923, 0.065386, 0.071547, 0.083874, 0.082328, 0.130035, 0.146686, 0.040835, 0.443825, 0.100381, 0.110461]"
O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@@](C)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.655018, 0.544967, -0.355071, 0.201516, -0.059831, -0.02995, -0.028656, -0.051029, 0.088746, -0.367394, 0.331062, -0.63655, -0.072749, -0.367631, -0.211872, -0.152603, -0.175165, -0.151636, -0.137221, -0.185908, -0.137431, -0.259193, 0.13606, 0.089489, 0.060825, 0.057271, 0.059426, 0.108976, 0.111946, 0.11143, 0.44363, 0.273727, 0.096788, 0.090225, 0.076317, 0.079014, 0.069703, 0.076609, 0.077419, 0.07925, 0.074072, 0.079858, 0.100661, 0.108934, 0.084591, 0.085739, 0.124215, 0.112442]"
S(=O)(=O)(N)c1c(C)ccc(Nc2nc(N(c3cc4nn(C)c(C)c4cc3)C)ccn2)c1,"[1.221526, -0.572412, -0.57805, -0.788678, -0.151149, 0.162345, -0.382701, -0.13464, -0.133409, 0.237032, -0.406278, 0.542539, -0.539408, 0.391665, -0.131743, 0.177626, -0.229633, 0.168982, -0.372861, 0.186198, -0.235283, 0.10496, -0.368535, -0.097338, -0.08997, -0.185712, -0.20089, -0.345864, 0.160187, -0.465112, -0.184249, 0.335111, 0.339493, 0.11372, 0.111757, 0.132531, 0.104441, 0.121221, 0.293401, 0.133973, 0.10798, 0.108443, 0.137548, 0.134144, 0.114856, 0.114609, 0.093501, 0.11354, 0.104761, 0.096508, 0.105355, 0.120758, 0.079232, 0.123974]"
[O-]C(=O)[C@@H](O)C,"[-0.83121, 0.666838, -0.803408, 0.16714, -0.643164, -0.392761, 0.067375, 0.406353, 0.12021, 0.121385, 0.121241]"
O=C(O[C@H]1C[C@@H]2[N@+](C(C)C)(C)[C@H](C1)CC2)[C@H](c1ccccc1)CO,"[-0.596243, 0.626086, -0.303496, 0.222647, -0.265013, 0.105766, 0.098935, 0.184519, -0.402252, -0.392786, -0.29052, 0.098269, -0.246874, -0.17841, -0.184713, -0.196171, 0.088792, -0.148809, -0.086306, -0.111116, -0.085017, -0.153137, 0.12359, -0.625044, 0.067575, 0.12637, 0.119809, 0.106076, 0.092063, 0.128176, 0.128321, 0.139197, 0.124401, 0.140169, 0.123233, 0.15525, 0.153835, 0.154929, 0.105525, 0.126864, 0.115062, 0.09298, 0.101744, 0.103409, 0.094476, 0.122902, 0.109722, 0.108959, 0.106225, 0.105968, 0.11261, 0.059661, 0.051334, 0.440457]"
O=CNc1c(O)ccc([C@@H](O)C[NH2+][C@@H](Cc2ccc(OC)cc2)C)c1,"[-0.661353, 0.454394, -0.346431, 0.108804, 0.239349, -0.527425, -0.236899, -0.128419, 0.006316, 0.203835, -0.602332, -0.073055, -0.212094, 0.198201, -0.237573, 0.073999, -0.12647, -0.239109, 0.255174, -0.256215, -0.123749, -0.219766, -0.128757, -0.400336, -0.245958, 0.10956, 0.348503, 0.463146, 0.144363, 0.107447, 0.059434, 0.440494, 0.123352, 0.109206, 0.335242, 0.359234, 0.081769, 0.105755, 0.108519, 0.115545, 0.128702, 0.100842, 0.100431, 0.11144, 0.130948, 0.113549, 0.132713, 0.125818, 0.129141, 0.140714]"
[O-]C(=O)CN1c2c(cccc2)CC[C@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C1=O,"[-0.843953, 0.709571, -0.75977, -0.178516, -0.146791, 0.109933, 0.034338, -0.136227, -0.086996, -0.07698, -0.162785, -0.166881, -0.180338, 0.027887, -0.238269, 0.017176, 0.5887, -0.571173, -0.27316, 0.130487, -0.376584, -0.1812, -0.169911, 0.105966, -0.155159, -0.090251, -0.114076, -0.097617, -0.160028, 0.492687, -0.597695, 0.126573, 0.122942, 0.118005, 0.110417, 0.110481, 0.137344, 0.105018, 0.095252, 0.125356, 0.105673, 0.091437, 0.357952, 0.348747, 0.154318, 0.086707, 0.071369, 0.129692, 0.116795, 0.122969, 0.127247, 0.106849, 0.09813, 0.081346, 0.076272, 0.094778, 0.106889, 0.105455, 0.113602]"
O=C1OC[C@@H]2[C@@H](O)c3c(cc4c(c3)OCO4)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]12,"[-0.603045, 0.641434, -0.324523, 0.04449, -0.102163, 0.210252, -0.625043, -0.0277, 0.031257, -0.243539, 0.162122, 0.15785, -0.235709, -0.27702, 0.227546, -0.276872, -0.036821, 0.110906, -0.299246, 0.187537, -0.227501, -0.124445, 0.008635, -0.231895, -0.143029, 0.184634, -0.234389, -0.128648, -0.300586, -0.176487, 0.099738, 0.090883, 0.093681, 0.051924, 0.43624, 0.143273, 0.139661, 0.089922, 0.084441, 0.090997, 0.133267, 0.102208, 0.104678, 0.096542, 0.102037, 0.114581, 0.101273, 0.1058, 0.104865, 0.094492, 0.13302, 0.138477]"
S[C@@H](CS)CO,"[-0.323619, 0.029158, -0.13348, -0.300923, 0.108328, -0.624826, 0.174128, 0.092527, 0.105017, 0.108619, 0.186784, 0.077533, 0.070275, 0.43048]"
[O-]C(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC,"[-0.864627, 0.747755, -0.850204, -0.283849, -0.099769, -0.123608, -0.126466, -0.128361, -0.145076, -0.124689, 0.548837, -0.563754, -0.350488, 0.266283, -0.65413, -0.074662, -0.122087, -0.176162, 0.262723, -0.678177, -0.198565, -0.111521, -0.124709, -0.069559, -0.326183, 0.105344, 0.095019, 0.071024, 0.066081, 0.068332, 0.070948, 0.067312, 0.071922, 0.063976, 0.063931, 0.083759, 0.07408, 0.111051, 0.145278, 0.143692, 0.038097, 0.432957, 0.087658, 0.110623, 0.113095, 0.03056, 0.435691, 0.079391, 0.085965, 0.065597, 0.060609, 0.063543, 0.061715, 0.057384, 0.059425, 0.100259, 0.086376, 0.100354]"
O=C(OCC(COC(=O)C)CCn1c2nc(N)ncc2nc1)C,"[-0.648128, 0.71968, -0.279503, 0.028045, -0.034888, 0.032408, -0.297772, 0.720087, -0.642205, -0.511709, -0.184156, -0.02969, -0.056598, 0.287619, -0.592707, 0.616279, -0.69042, -0.55868, 0.115235, 0.02964, -0.525747, 0.137804, -0.51415, 0.076778, 0.094537, 0.08694, 0.079774, 0.097319, 0.175884, 0.167683, 0.158761, 0.09352, 0.092049, 0.10819, 0.091695, 0.385013, 0.383509, 0.115995, 0.165871, 0.162406, 0.16791, 0.17572]"
ClCCN(c1ccc(C[C@H]([NH3+])C([O-])=O)cc1)CCCl,"[-0.204653, -0.052876, -0.032983, -0.235579, 0.166597, -0.19146, -0.143335, 0.086089, -0.212951, 0.070103, -0.457422, 0.664027, -0.788018, -0.794732, -0.13262, -0.180623, -0.050354, -0.056867, -0.203811, 0.121589, 0.127437, 0.074166, 0.096161, 0.119884, 0.112524, 0.119886, 0.102214, 0.096998, 0.39448, 0.391948, 0.403625, 0.100766, 0.122383, 0.086164, 0.072793, 0.110447, 0.098005]"
N1=C(N)N2c3c(cccc3)Cc3c(cccc3)[C@H]2C1,"[-0.694246, 0.550106, -0.70759, -0.26536, 0.136009, 0.032851, -0.147767, -0.123568, -0.096826, -0.189877, -0.200438, 0.074631, -0.00577, -0.136396, -0.111339, -0.091017, -0.158822, 0.091575, -0.006067, 0.386276, 0.36688, 0.11129, 0.104873, 0.108907, 0.116697, 0.098044, 0.107554, 0.106394, 0.108577, 0.104508, 0.111691, 0.056541, 0.086745, 0.074936]"
ClCC(=O)[C@]1(OC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@](F)([C@]4(C)C(=CC(=O)C=C4)CC3)[C@@H](O)C2)C[C@@H]1C,"[-0.166633, -0.186803, 0.444895, -0.503284, 0.102815, -0.322561, 0.652349, -0.573405, -0.23647, -0.308282, 0.119416, -0.390795, -0.042739, -0.095096, 0.217845, -0.225687, 0.061152, -0.369484, 0.155413, -0.315002, 0.515401, -0.653544, -0.264769, -0.026389, -0.182661, -0.133517, 0.179965, -0.555154, -0.249189, -0.19246, 0.015348, -0.368202, 0.150694, 0.180665, 0.134167, 0.135337, 0.112227, 0.103067, 0.1052, 0.123072, 0.129475, 0.124185, 0.072053, 0.078082, 0.128209, 0.12716, 0.122973, 0.137822, 0.13664, 0.114273, 0.100326, 0.105106, 0.085591, 0.093332, 0.050014, 0.429261, 0.101492, 0.097611, 0.095616, 0.089386, 0.081494, 0.11313, 0.117429, 0.122442]"
O=C(O[C@@H]1[C@H]2CC[N@@H+](C1)CC2)N1[C@@H](c2ccccc2)c2c(cccc2)CC1,"[-0.658312, 0.671673, -0.334303, 0.161777, -0.028057, -0.180395, -0.026494, 0.00245, -0.113895, -0.02784, -0.175516, -0.221982, 0.071225, 0.046493, -0.148026, -0.100854, -0.108283, -0.097623, -0.142074, 0.001167, 0.06605, -0.150807, -0.096418, -0.105325, -0.140321, -0.193363, -0.008041, 0.070867, 0.090577, 0.097749, 0.100866, 0.108761, 0.11177, 0.353113, 0.127059, 0.135701, 0.107608, 0.112781, 0.098028, 0.095063, 0.0733, 0.110347, 0.109326, 0.107089, 0.10947, 0.105079, 0.11066, 0.103911, 0.108695, 0.112628, 0.108474, 0.098523, 0.074977, 0.094667]"
O=C(N1CCN(c2nc(N)c3c(n2)cc(OC)c(OC)c3)CC1)[C@@H]1Oc2c(cccc2)OC1,"[-0.661735, 0.475649, -0.134404, -0.060556, -0.031223, -0.19126, 0.498886, -0.63935, 0.476474, -0.650584, -0.141794, 0.261316, -0.632185, -0.318802, 0.195598, -0.210604, -0.126635, 0.137899, -0.188236, -0.138822, -0.241964, -0.038291, -0.039102, 0.036561, -0.272582, 0.148128, 0.14125, -0.201106, -0.10867, -0.111651, -0.194936, -0.252221, -0.006711, 0.09394, 0.113452, 0.073955, 0.086303, 0.388397, 0.377427, 0.140768, 0.101013, 0.095985, 0.102556, 0.103753, 0.103257, 0.114361, 0.143031, 0.080388, 0.089942, 0.100726, 0.092617, 0.110341, 0.138966, 0.107424, 0.108209, 0.137302, 0.120931, 0.09662]"
S1c2c(cccc2)N=C(N2CC[NH+](CCOCCO)CC2)c2c1cccc2,"[-0.128064, -0.02005, 0.19805, -0.179927, -0.087203, -0.115671, -0.12146, -0.482021, 0.323013, -0.173511, -0.06277, -0.076306, -0.017628, -0.091074, 0.02822, -0.32254, 0.005108, 0.079692, -0.548569, -0.07567, -0.053423, -0.038579, 0.046348, -0.125111, -0.080257, -0.090155, -0.107443, 0.126203, 0.110727, 0.109955, 0.114443, 0.112402, 0.093374, 0.128077, 0.139401, 0.246392, 0.119991, 0.126503, 0.083627, 0.097433, 0.102366, 0.066352, 0.080958, 0.063024, 0.447632, 0.117774, 0.137912, 0.107933, 0.102635, 0.122769, 0.117699, 0.11775, 0.123671]"
S1C(=O)NC(=O)[C@@H]1Cc1ccc(OCCN(c2ncccc2)C)cc1,"[-0.104081, 0.546181, -0.563226, -0.461662, 0.61086, -0.583825, -0.119759, -0.179492, 0.070608, -0.11539, -0.239474, 0.262409, -0.277751, 0.051707, -0.048567, -0.125717, 0.343719, -0.494192, 0.110402, -0.208901, -0.01597, -0.254758, -0.220423, -0.212903, -0.133282, 0.425677, 0.163864, 0.107269, 0.103941, 0.11986, 0.128895, 0.073744, 0.079441, 0.072051, 0.086788, 0.082979, 0.116753, 0.113497, 0.122598, 0.105433, 0.098714, 0.119223, 0.131281, 0.111475]"
n1ncc2c(c1NN)cccc2,"[-0.281885, -0.144112, -0.024069, 0.06063, -0.025089, 0.260253, -0.216588, -0.505163, -0.112189, -0.080305, -0.077471, -0.118276, 0.091931, 0.242257, 0.271187, 0.256816, 0.097548, 0.101031, 0.099531, 0.103963]"
[O-]C(=O)c1cnccc1,"[-0.817392, 0.695846, -0.820906, -0.10047, 0.106063, -0.431783, 0.115412, -0.141615, -0.038224, 0.090257, 0.093216, 0.127814, 0.121783]"
O=C(OCC[N+](C(C)C)(C(C)C)C)C1c2c(cccc2)Oc2c1cccc2,"[-0.59138, 0.622476, -0.268235, 0.034566, -0.118878, 0.115921, 0.185685, -0.406854, -0.390335, 0.181851, -0.394078, -0.400353, -0.282832, -0.162934, -0.033232, 0.216412, -0.205858, -0.075257, -0.120224, -0.118599, -0.234152, 0.210911, -0.0371, -0.12293, -0.120573, -0.074819, -0.20424, 0.099186, 0.10881, 0.129227, 0.131697, 0.092523, 0.140868, 0.128355, 0.133713, 0.134213, 0.125555, 0.122857, 0.089322, 0.121194, 0.1369, 0.132274, 0.134393, 0.137347, 0.12798, 0.148421, 0.157371, 0.157728, 0.130104, 0.14181, 0.11327, 0.110472, 0.120531, 0.126133, 0.110793, 0.110859, 0.141131]"
[O-][N+](=O)c1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OCCOC)ccc1,"[-0.428132, 0.604015, -0.435661, 0.056964, -0.162628, 0.082562, 0.007497, -0.275593, 0.612576, -0.631219, -0.297733, 0.30376, -0.404272, -0.401332, 0.313928, -0.41077, -0.337754, 0.335344, -0.419476, -0.285815, 0.58918, -0.624027, -0.276892, 0.025467, 0.022795, -0.320731, -0.128892, -0.091348, -0.068307, -0.120161, 0.130123, 0.07075, 0.04226, 0.12378, 0.122336, 0.119371, 0.121231, 0.116347, 0.124507, 0.138676, 0.1384, 0.141201, 0.353624, 0.139494, 0.146464, 0.137988, 0.098428, 0.08125, 0.083314, 0.073177, 0.105762, 0.084654, 0.091773, 0.119915, 0.123494, 0.138338]"
O1c2c(O)ccc3c2[C@@]24[C@](O)([C@H]([N@@H+](CC5CCC5)CC2)C3)CC[C@H](O)[C@H]14,"[-0.297056, 0.107562, 0.222262, -0.55032, -0.230972, -0.156679, 0.061432, -0.112123, -0.010855, 0.263478, -0.601086, 0.037031, -0.034841, -0.087529, 0.014268, -0.161546, -0.126115, -0.176893, -0.033271, -0.193874, -0.215831, -0.210779, -0.191426, 0.198775, -0.644142, 0.101598, 0.465914, 0.141761, 0.117202, 0.428136, 0.119962, 0.299755, 0.116002, 0.125939, 0.074365, 0.082874, 0.079593, 0.072253, 0.073738, 0.081651, 0.07847, 0.118381, 0.11403, 0.105249, 0.117945, 0.118898, 0.118389, 0.103404, 0.101165, 0.1043, 0.084258, 0.062819, 0.440326, 0.082155]"
O=c1[nH]c2c(O)ccc([C@@H](O)C[NH2+]C3Cc4c(cc(CC)c(CC)c4)C3)c2cc1,"[-0.740408, 0.585844, -0.343329, 0.104253, 0.234424, -0.521341, -0.225763, -0.122419, -0.039874, 0.200668, -0.598793, -0.076743, -0.214254, 0.163146, -0.229689, 0.049925, 0.049197, -0.210684, 0.042809, -0.106408, -0.323911, 0.040543, -0.115848, -0.319203, -0.211585, -0.227015, -0.0399, -0.040002, -0.26889, 0.359282, 0.466925, 0.146953, 0.109574, 0.067205, 0.440476, 0.119555, 0.116404, 0.351553, 0.355039, 0.082806, 0.122386, 0.106684, 0.108414, 0.07711, 0.078351, 0.105043, 0.10193, 0.101257, 0.07774, 0.07365, 0.098172, 0.101604, 0.100593, 0.114293, 0.120151, 0.104811, 0.143854, 0.153437]"
SC[C@H](C(=O)N1[C@H](C([O-])=O)CCC1)C,"[-0.309702, -0.11747, -0.037732, 0.500193, -0.670598, -0.171836, -0.002306, 0.674349, -0.790358, -0.845229, -0.147601, -0.134546, -0.024995, -0.343653, 0.186051, 0.104956, 0.111785, 0.086705, 0.075832, 0.089148, 0.09582, 0.093081, 0.084424, 0.07351, 0.081694, 0.11592, 0.114059, 0.108499]"
O(c1ccc(CCOCC2CC2)cc1)C[C@@H](O)C[NH2+]C(C)C,"[-0.266956, 0.256345, -0.242205, -0.128992, 0.076414, -0.21316, 0.068723, -0.356209, 0.060626, -0.039224, -0.246886, -0.239578, -0.130492, -0.222902, -0.01709, 0.199897, -0.605562, -0.070038, -0.232926, 0.246759, -0.401102, -0.40011, 0.129744, 0.114509, 0.094574, 0.089742, 0.065129, 0.055188, 0.060932, 0.051401, 0.083458, 0.112488, 0.112884, 0.112279, 0.114431, 0.113368, 0.133004, 0.086101, 0.08758, 0.062333, 0.427156, 0.120226, 0.122702, 0.358484, 0.348796, 0.077917, 0.133987, 0.129574, 0.122318, 0.126449, 0.130721, 0.127195]"
Clc1c(NC(=O)c2sc(Nc3nc(C)nc(N4CC[NH+](CCO)CC4)c3)nc2)c(C)ccc1,"[-0.11362, 0.076281, 0.107909, -0.417888, 0.559904, -0.661893, -0.193877, 0.029216, 0.354978, -0.367707, 0.458913, -0.566516, 0.506479, -0.438494, -0.527867, 0.386887, -0.179126, -0.069911, -0.071432, -0.000731, -0.098627, 0.097956, -0.59752, -0.069215, -0.053982, -0.413949, -0.464534, 0.068526, 0.104085, -0.368265, -0.1684, -0.072745, -0.17161, 0.341643, 0.379421, 0.138134, 0.146767, 0.140131, 0.13422, 0.105231, 0.126813, 0.131091, 0.30427, 0.1301, 0.128334, 0.070785, 0.078626, 0.440858, 0.13558, 0.117852, 0.101514, 0.100571, 0.182132, 0.153759, 0.126271, 0.12278, 0.13019, 0.118035, 0.117551, 0.134118]"
O=C1Nc2c(c(OC[C@@H](O)C[NH2+]C(C)(C)C)ccc2)CC1,"[-0.717113, 0.62507, -0.405301, 0.199288, -0.111405, 0.220044, -0.233972, -0.034365, 0.203535, -0.624086, -0.068384, -0.250838, 0.388255, -0.435538, -0.4293, -0.42821, -0.268417, -0.057137, -0.242615, -0.114289, -0.268834, 0.371683, 0.099223, 0.09465, 0.066478, 0.428669, 0.115969, 0.121938, 0.363789, 0.348345, 0.139139, 0.132347, 0.141445, 0.133751, 0.134563, 0.133721, 0.128825, 0.138521, 0.140222, 0.129249, 0.108648, 0.131773, 0.08989, 0.098945, 0.134827, 0.127001]"
Fc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2)c1,"[-0.117751, 0.046978, 0.517675, -0.628384, -0.446277, 0.662625, -0.665494, -0.177868, 0.308351, -0.349069, 0.112476, 0.049003, -0.608182, 0.227823, -0.640875, -0.285502, -0.021142, 0.408359, 0.078298, 0.063981, 0.06562, 0.069989, 0.441658, 0.051959, 0.432905, 0.1296, 0.129214, 0.144032]"
SC([C@@H]([NH3+])C([O-])=O)(C)C,"[-0.337919, 0.236077, 0.007079, -0.444897, 0.666642, -0.766177, -0.789919, -0.400419, -0.40319, 0.191893, 0.124839, 0.393839, 0.369851, 0.397752, 0.131513, 0.129571, 0.13134, 0.118541, 0.124137, 0.119446]"
s1c(CC[N@@H+]2CC[C@](N(c3ccccc3)C(=O)CC)(COC)CC2)ccc1,"[0.031087, 0.044755, -0.189127, -0.033683, -0.015746, -0.029414, -0.236279, 0.21514, -0.281504, 0.16391, -0.169251, -0.079804, -0.098631, -0.079591, -0.167115, 0.547759, -0.611236, -0.218663, -0.305538, -0.033396, -0.270275, -0.130012, -0.230856, -0.040845, -0.19587, -0.116159, -0.205659, 0.120475, 0.111798, 0.104881, 0.116797, 0.339066, 0.122648, 0.122044, 0.111822, 0.117069, 0.127284, 0.112683, 0.110653, 0.112986, 0.131949, 0.117063, 0.108614, 0.102673, 0.110264, 0.098296, 0.075711, 0.088307, 0.081346, 0.102276, 0.092848, 0.11631, 0.111777, 0.12535, 0.117405, 0.139498, 0.125989, 0.160117]"
[O-]C(=O)CNC(=O)[C@H](C[N@@H+]1C[C@H](C)[C@@](c2cc(O)ccc2)(C)CC1)Cc1ccccc1,"[-0.835865, 0.725228, -0.792577, -0.147845, -0.378309, 0.573101, -0.693129, -0.129606, -0.069934, -0.000356, -0.076947, 0.002404, -0.355881, 0.113861, 0.096342, -0.296312, 0.340541, -0.573371, -0.249654, -0.06453, -0.210042, -0.389072, -0.200448, -0.038215, -0.197546, 0.099356, -0.145489, -0.089823, -0.11191, -0.085778, -0.159362, 0.106075, 0.130163, 0.323488, 0.131084, 0.09521, 0.133375, 0.250039, 0.141234, 0.127201, 0.073204, 0.109438, 0.113514, 0.108373, 0.141368, 0.461445, 0.128613, 0.105366, 0.107285, 0.121929, 0.126377, 0.106165, 0.110909, 0.094912, 0.133927, 0.107521, 0.109245, 0.109727, 0.107364, 0.108714, 0.108742, 0.10912, 0.100038]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCC)C)[C@@H]2[C@H](C1)CCCC2,"[-0.759277, 0.671559, -0.84607, -0.005371, -0.176046, 0.473326, -0.642891, 0.080035, -0.254684, -0.004789, 0.591161, -0.560224, -0.275509, 0.128262, -0.379591, -0.179028, -0.063672, -0.335141, -0.392092, 0.113145, -0.001197, -0.183613, -0.155759, -0.120148, -0.10345, -0.199883, 0.086088, 0.087832, 0.356991, 0.360811, 0.142811, 0.086224, 0.076238, 0.130988, 0.122851, 0.11461, 0.109653, 0.109891, 0.0727, 0.077431, 0.090251, 0.10516, 0.107987, 0.14331, 0.148704, 0.1482, 0.057528, 0.065801, 0.09267, 0.097194, 0.074499, 0.080488, 0.063081, 0.065755, 0.061655, 0.069367, 0.083584, 0.090597]"
Fc1c(N)nc(=O)[nH]c1,"[-0.128836, 0.039799, 0.436994, -0.608076, -0.690007, 0.707812, -0.781245, -0.34641, 0.009487, 0.388145, 0.394314, 0.397024, 0.180999]"
Fc1cc2onc([C@@H]3CC[N@@H+](CCc4c(=O)n5c(nc4C)[C@H](O)CCC5)CC3)c2cc1,"[-0.159625, 0.330518, -0.329451, 0.240008, -0.096383, -0.311521, 0.176249, -0.016143, -0.180305, -0.041479, -0.010908, -0.045665, -0.16501, -0.172102, 0.48563, -0.650748, -0.113177, 0.306712, -0.50903, 0.3307, -0.405499, 0.19462, -0.615057, -0.184131, -0.147041, -0.023371, -0.0439, -0.176305, -0.116445, -0.056535, -0.25103, 0.19082, 0.096391, 0.11041, 0.098321, 0.122552, 0.126073, 0.332654, 0.109577, 0.113885, 0.0959, 0.120202, 0.149114, 0.134964, 0.141014, 0.066067, 0.407619, 0.102478, 0.090187, 0.103628, 0.090252, 0.098645, 0.098681, 0.129118, 0.121668, 0.112053, 0.101399, 0.137206, 0.155546]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.365158, 0.233512, -0.111607, 0.283104, -0.54552, 0.287537, -0.584678, 0.454451, -0.628146, -0.042157, -0.470663, 0.150746, 0.109138, -0.592499, 0.133654, -0.597639, 0.098077, 0.062035, -0.620101, 0.065427, 0.088719, 0.37955, 0.388594, 0.139101, 0.089474, 0.420706, 0.064613, 0.449165, 0.072096, 0.074836, 0.068619, 0.445016]"
S1c2c(cc(C(F)(F)F)cc2)N(CCC[N@@H+]2CC[N@@H+](CCO)CC2)c2c1cccc2,"[-0.039133, -0.006694, 0.149582, -0.172728, -0.133426, 0.768076, -0.253309, -0.260154, -0.261323, -0.103122, -0.117865, -0.206517, -0.033679, -0.188873, -0.035858, -0.009254, -0.081623, -0.082127, -0.001808, -0.095627, 0.104742, -0.625358, -0.080526, -0.083705, 0.139237, -0.023575, -0.13096, -0.108489, -0.095119, -0.17674, 0.148677, 0.128883, 0.134057, 0.094919, 0.094723, 0.099128, 0.104671, 0.115196, 0.129597, 0.334474, 0.152613, 0.153054, 0.151972, 0.150336, 0.332989, 0.141399, 0.108975, 0.081814, 0.063635, 0.44638, 0.155594, 0.14251, 0.148864, 0.150829, 0.124371, 0.113242, 0.111346, 0.131706]"
Clc1c(Cl)cccc1N1CC[NH+](CCCCOc2cc3c(cc2)CCC(=O)N3)CC1,"[-0.069126, 0.004999, 0.098471, -0.11525, -0.153, -0.068122, -0.161405, 0.126164, -0.211526, -0.061389, -0.062052, 0.00055, -0.046894, -0.152139, -0.162381, 0.066705, -0.289819, 0.277975, -0.330685, 0.208037, -0.026744, -0.111371, -0.271762, -0.131889, -0.272325, 0.626955, -0.716259, -0.401312, -0.058291, -0.046796, 0.1445, 0.121634, 0.132425, 0.053771, 0.112645, 0.114548, 0.130804, 0.332088, 0.1102, 0.114516, 0.100696, 0.087941, 0.088667, 0.090398, 0.071091, 0.079356, 0.15305, 0.117871, 0.130779, 0.086966, 0.099528, 0.126933, 0.133207, 0.369851, 0.123972, 0.128612, 0.070981, 0.083652]"
Fc1c([C@@H]([C@@](O)(c2c(F)cc(F)cc2)Cn2ncnc2)C)ncnc1,"[-0.12301, 0.163627, 0.17001, -0.083625, 0.298991, -0.575765, -0.130678, 0.308555, -0.148619, -0.371764, 0.332492, -0.164753, -0.254833, -0.073754, -0.169418, 0.179805, -0.407591, 0.168854, -0.533073, 0.126286, -0.336152, -0.3451, 0.241612, -0.399342, 0.032709, 0.104468, 0.366103, 0.188177, 0.1525, 0.13116, 0.114536, 0.13104, 0.140983, 0.153587, 0.116861, 0.11721, 0.116622, 0.11182, 0.149466]"
Oc1cc(N(c2ccc(C)cc2)CC2=NCCN2)ccc1,"[-0.572215, 0.354416, -0.353546, 0.211837, -0.168032, 0.161049, -0.182565, -0.152557, 0.145036, -0.372789, -0.15091, -0.167561, -0.118058, 0.399729, -0.656029, 0.022007, 0.01666, -0.412543, -0.273446, -0.050678, -0.305118, 0.46433, 0.138571, 0.129237, 0.112669, 0.116475, 0.116363, 0.117252, 0.113208, 0.12175, 0.132551, 0.099149, 0.072965, 0.074533, 0.063411, 0.072553, 0.322055, 0.106967, 0.11312, 0.138151]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)CC[NH3+],"[1.292777, -0.916235, -0.939433, -0.975102, -0.120015, 1.287724, -0.956706, -0.96604, -0.878082, -0.577961, -0.1706, 0.073138, -0.377345, 0.35161, 0.088374, 0.031606, -0.047151, 0.056227, 0.314986, 0.292708, 0.135524]"
Clc1c(Cl)cc(Cl)c(O)c1Cc1c(Cl)c(Cl)cc(Cl)c1O,"[-0.067002, 0.033304, 0.078888, -0.11407, -0.19809, 0.026816, -0.092692, 0.213723, -0.48757, -0.036012, -0.166068, -0.035973, 0.034994, -0.068592, 0.080362, -0.115034, -0.197547, 0.023871, -0.092608, 0.215836, -0.488811, 0.164917, 0.439095, 0.12046, 0.122062, 0.164447, 0.441293]"
Clc1c(C(n2cncc2)(c2ccccc2)c2ccccc2)cccc1,"[-0.10075, 0.117699, -0.039241, 0.130569, -0.04563, 0.124418, -0.539147, -0.030329, -0.105187, 0.02546, -0.133153, -0.087878, -0.102738, -0.089219, -0.131769, 0.033787, -0.127765, -0.087926, -0.105135, -0.086017, -0.13687, -0.113513, -0.09672, -0.071084, -0.161983, 0.12043, 0.127694, 0.145771, 0.110497, 0.109335, 0.106676, 0.108928, 0.105716, 0.109267, 0.108994, 0.107679, 0.106771, 0.107069, 0.117366, 0.114892, 0.117803, 0.135236]"
Clc1c2c(c(OC)cc1OC)C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C,"[-0.079742, -0.106705, 0.235038, -0.299707, 0.343175, -0.195258, -0.135011, -0.399033, 0.295941, -0.195701, -0.125885, 0.410056, -0.531846, 0.068707, -0.253231, 0.274897, -0.155254, -0.134517, -0.419833, 0.548769, -0.632292, -0.297591, 0.044123, -0.35915, 0.114707, 0.12036, 0.119143, 0.160976, 0.11634, 0.120094, 0.118274, 0.120131, 0.120969, 0.119605, 0.167261, 0.128141, 0.128478, 0.08803, 0.115575, 0.125587, 0.11638]"
O=C(O[C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@H](C)[C@@H]2CC[C@H]1OC(=O)C[C@H](O)C1)[C@H](CC)C,"[-0.621744, 0.628709, -0.303048, 0.184552, -0.093353, 0.080508, -0.208246, 0.098843, -0.361125, -0.229858, -0.176136, -0.129943, 0.044398, -0.358938, -0.010434, -0.150334, -0.198148, 0.224201, -0.332523, 0.698599, -0.690542, -0.386985, 0.2955, -0.653898, -0.278325, -0.076763, -0.092569, -0.324408, -0.342307, 0.05228, 0.079796, 0.106381, 0.055423, 0.10681, 0.106234, 0.107149, 0.095621, 0.085985, 0.105279, 0.098911, 0.059584, 0.105891, 0.106231, 0.108208, 0.057686, 0.069259, 0.074301, 0.093733, 0.086971, 0.053908, 0.166002, 0.168429, 0.038226, 0.452816, 0.118818, 0.116986, 0.100623, 0.072225, 0.066947, 0.10287, 0.101936, 0.099885, 0.115276, 0.111155, 0.116485]"
S(=O)(=O)(N)c1c(Oc2ccccc2)c(NCCCC)cc(C([O-])=O)c1,"[1.303641, -0.681256, -0.677392, -0.806819, -0.191901, 0.142783, -0.256546, 0.268509, -0.211817, -0.062175, -0.138814, -0.063864, -0.233092, 0.160645, -0.369813, 0.016529, -0.166998, -0.07064, -0.322999, -0.200389, -0.029795, 0.717976, -0.82011, -0.820191, -0.146094, 0.41033, 0.409026, 0.136296, 0.107599, 0.106888, 0.110072, 0.126761, 0.321862, 0.057644, 0.074247, 0.075902, 0.057983, 0.060143, 0.06067, 0.09485, 0.093251, 0.096495, 0.148205, 0.112396]"
O1c2c(c(C)c(O)c(C)c2C)CC[C@]1(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C,"[-0.309583, 0.118598, -0.075033, -0.035931, -0.351944, 0.160877, -0.553437, -0.021747, -0.33625, -0.006208, -0.344718, -0.125611, -0.220392, 0.340553, -0.223609, -0.116777, -0.160165, 0.075652, -0.158022, -0.122083, -0.166198, 0.078272, -0.157916, -0.126526, -0.160979, 0.128103, -0.365709, -0.369618, -0.360597, -0.360765, -0.41931, 0.12287, 0.118945, 0.127348, 0.431737, 0.113572, 0.112762, 0.108808, 0.113428, 0.111107, 0.113786, 0.081371, 0.087765, 0.097729, 0.093519, 0.081572, 0.086271, 0.068771, 0.069612, 0.072217, 0.066296, 0.043057, 0.069475, 0.059001, 0.062924, 0.062523, 0.066814, 0.065621, 0.042556, 0.064724, 0.06301, 0.063246, 0.063362, 0.069942, 0.064916, 0.038436, 0.10118, 0.099687, 0.097213, 0.102249, 0.097212, 0.09805, 0.099754, 0.101506, 0.098206, 0.102695, 0.100128, 0.101076, 0.118367, 0.12446, 0.126197]"
[O-]C(=O)c1cc(-c2c(O)c(NN=C3C(=O)N(c4cc(C)c(C)cc4)N=C3C)ccc2)ccc1,"[-0.680199, 0.612012, -0.679408, 0.033334, -0.159496, 0.047681, -0.037349, 0.197879, -0.489258, 0.067423, -0.105569, -0.059506, -0.10002, 0.411892, -0.469793, -0.047242, 0.186218, -0.237595, 0.110384, -0.350251, 0.073625, -0.348978, -0.141015, -0.180858, -0.28464, 0.192071, -0.375942, -0.168761, -0.106724, -0.116715, -0.205967, -0.098891, -0.114944, 0.10638, 0.382001, 0.251295, 0.104926, 0.102312, 0.11127, 0.101742, 0.105333, 0.099219, 0.099259, 0.091004, 0.127109, 0.121452, 0.131802, 0.119461, 0.112285, 0.095523, 0.111757, 0.078197, 0.074395, 0.09988]"
Clc1c([C@@H](OCc2c(Cl)scc2)Cn2cncc2)ccc(Cl)c1,"[-0.107636, 0.134395, -0.033736, 0.140747, -0.314987, 0.04184, 0.000621, -0.005713, -0.037596, 0.065702, -0.186138, -0.158361, -0.125069, 0.053758, 0.091241, -0.552446, -0.040222, -0.11961, -0.093655, -0.168745, 0.173638, -0.135884, -0.226668, 0.072813, 0.083383, 0.079248, 0.169088, 0.142031, 0.109904, 0.100094, 0.149451, 0.125447, 0.14555, 0.128021, 0.141755, 0.157741]"
S1c2c(cc(SC)cc2)N(CC[C@H]2[N@@H+](C)CCCC2)c2c1cccc2,"[-0.075537, -0.045456, 0.165689, -0.247635, 0.073886, -0.092292, -0.348181, -0.174042, -0.110438, -0.144834, -0.028729, -0.231663, 0.125329, -0.00056, -0.23389, -0.03069, -0.156044, -0.121379, -0.191127, 0.143737, -0.024905, -0.130915, -0.122511, -0.089117, -0.200351, 0.114493, 0.136638, 0.162641, 0.139512, 0.1217, 0.125154, 0.101362, 0.090125, 0.110957, 0.095605, 0.102332, 0.338821, 0.142497, 0.140791, 0.140474, 0.110426, 0.103165, 0.086255, 0.100121, 0.084719, 0.074346, 0.108298, 0.087095, 0.120294, 0.110819, 0.105889, 0.137128]"
Fc1ccc(-c2c3c(n(C(C)C)c2/C=C/[C@@H](O)C[C@@H](O)CC([O-])=O)cccc3)cc1,"[-0.177707, 0.287923, -0.239535, -0.109146, 0.078177, -0.144356, -0.028584, 0.117086, -0.105128, 0.223673, -0.389771, -0.39123, 0.110848, -0.159805, -0.139278, 0.268834, -0.626972, -0.258357, 0.293367, -0.666404, -0.371268, 0.751359, -0.789148, -0.835291, -0.197459, -0.120644, -0.144093, -0.142938, -0.111984, -0.235696, 0.143412, 0.111259, 0.058457, 0.120927, 0.117232, 0.115169, 0.121516, 0.116389, 0.115613, 0.115636, 0.11888, 0.038814, 0.417181, 0.103799, 0.101761, 0.024473, 0.371021, 0.130788, 0.119535, 0.119356, 0.105112, 0.103945, 0.1059, 0.112846, 0.144506]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)[C@@H](C)C[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)C)CC1)C[C@@H]2O,"[-0.227918, 0.2212, 0.061343, -0.368264, 0.118208, -0.301527, 0.514119, -0.651312, -0.265051, -0.028867, 0.029263, -0.356459, -0.172742, -0.10111, -0.038784, 0.108306, -0.392866, 0.182003, -0.604738, 0.518732, -0.565845, -0.471397, -0.214685, -0.14581, -0.241932, 0.177946, -0.55769, 0.119871, 0.126457, 0.125826, 0.129824, 0.136083, 0.119995, 0.078698, 0.113634, 0.111577, 0.107867, 0.094393, 0.089063, 0.077322, 0.061011, 0.117228, 0.121769, 0.122715, 0.446753, 0.147667, 0.167423, 0.14756, 0.104495, 0.085485, 0.080768, 0.085782, 0.096087, 0.09193, 0.041713, 0.426885]"
S(C1=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@H]2C1)CC[NH+]=CN,"[-0.130799, -0.027008, 0.003341, 0.666888, -0.778531, -0.696839, -0.290753, 0.549141, -0.505062, -0.249964, 0.312445, -0.656896, -0.420946, 0.118298, -0.202505, -0.1734, 0.012015, -0.310778, 0.348884, -0.56262, 0.148064, 0.051036, 0.451637, 0.119709, 0.119173, 0.129039, 0.083624, 0.107116, 0.108779, 0.120253, 0.136883, 0.109811, 0.095276, 0.283526, 0.134188, 0.393118, 0.403858]"
O(c1cc2c(nccc2[C@H](O)[C@@H]2[N@@H+]3C[C@H](C=C)[C@H](C2)CC3)cc1)C,"[-0.239208, 0.272034, -0.279869, 0.021616, 0.187672, -0.462976, 0.122669, -0.178828, 0.035488, 0.14736, -0.547601, 0.059752, -0.003169, -0.066469, -0.017511, -0.067953, -0.345102, 0.003865, -0.210432, -0.183837, -0.031695, -0.133487, -0.201363, -0.136446, 0.147496, 0.091416, 0.128926, 0.078887, 0.427055, 0.098751, 0.339521, 0.114567, 0.104495, 0.074585, 0.098551, 0.134928, 0.138956, 0.076571, 0.094372, 0.103552, 0.095009, 0.095255, 0.110365, 0.112094, 0.122347, 0.140063, 0.114628, 0.105965, 0.107136]"
Clc1c(S[C@H](Cn2cncc2)CCc2ccc(Cl)cc2)c(Cl)ccc1,"[-0.110768, 0.130968, -0.061746, -0.12784, 0.010086, -0.066368, 0.014106, 0.09813, -0.541249, -0.036534, -0.122882, -0.159095, -0.174462, 0.105459, -0.135301, -0.162096, 0.144929, -0.162094, -0.162789, -0.131193, 0.139509, -0.116108, -0.170734, -0.042107, -0.16244, 0.095818, 0.118248, 0.12217, 0.142554, 0.125141, 0.14512, 0.092363, 0.068302, 0.094925, 0.089706, 0.119818, 0.130493, 0.132016, 0.120798, 0.141223, 0.126436, 0.137488]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C)CCC1,"[-0.844918, 0.676014, -0.778511, -0.007596, -0.155073, 0.472681, -0.635919, 0.075096, -0.231648, -0.000522, 0.586102, -0.555072, -0.264668, 0.122736, -0.372844, -0.165482, -0.174169, 0.106497, -0.157898, -0.096924, -0.119154, -0.095976, -0.16308, -0.394628, -0.022011, -0.131603, -0.14644, 0.083524, 0.116942, 0.363781, 0.34626, 0.13914, 0.086211, 0.07452, 0.12912, 0.115586, 0.120018, 0.105488, 0.117245, 0.09843, 0.081014, 0.104006, 0.103434, 0.106069, 0.104151, 0.116578, 0.148532, 0.139022, 0.147866, 0.074706, 0.090592, 0.084316, 0.091512, 0.090897, 0.096047]"
O=c1n(O)c(C2CCCCC2)cc(C)c1,"[-0.712681, 0.459098, 0.09467, -0.413346, 0.171933, -0.031161, -0.149265, -0.12257, -0.124238, -0.123923, -0.149738, -0.312858, 0.242945, -0.374761, -0.365984, 0.426052, 0.079575, 0.076402, 0.076641, 0.070609, 0.070189, 0.065883, 0.069117, 0.070799, 0.0703, 0.078128, 0.076231, 0.139965, 0.131505, 0.126876, 0.130294, 0.153312]"
P([O-])([O-])(=O)C(=O)O,"[1.211637, -0.969134, -0.926094, -0.928377, 0.400589, -0.564753, -0.583881, 0.360012]"
Clc1c(Cc2ccc(O[C@@H]3COCC3)cc2)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"[-0.123214, 0.091695, 0.063516, -0.203134, 0.075967, -0.122756, -0.240623, 0.259411, -0.321082, 0.1989, 0.004516, -0.364473, 0.08755, -0.236263, -0.219621, -0.130127, -0.185734, 0.04248, 0.091089, -0.335929, 0.097887, 0.088355, -0.628702, 0.123407, -0.590675, 0.131806, -0.607542, 0.14452, -0.639293, -0.130919, -0.15085, 0.106007, 0.103036, 0.110819, 0.129928, 0.057015, 0.066033, 0.08621, 0.049953, 0.068401, 0.103482, 0.108841, 0.128687, 0.108477, 0.12496, 0.068846, 0.071393, 0.06266, 0.059317, 0.440203, 0.053224, 0.454088, 0.080807, 0.385862, 0.069543, 0.381953, 0.118394, 0.131701]"
Clc1c(Nc2c(CC([O-])=O)cccc2)c(Cl)ccc1,"[-0.105127, 0.06892, 0.115451, -0.404589, 0.172297, 0.037068, -0.30651, 0.733797, -0.836526, -0.763782, -0.155798, -0.139428, -0.098101, -0.197495, 0.067755, -0.098956, -0.160243, -0.090292, -0.162808, 0.268282, 0.117833, 0.114577, 0.110753, 0.104403, 0.106424, 0.113587, 0.131711, 0.12149, 0.135309]"
Fc1ccc(-c2c3c(nc(C4CC4)c2/C=C/[C@@H](O)C[C@@H](O)CC([O-])=O)cccc3)cc1,"[-0.175385, 0.297294, -0.22887, -0.09904, 0.040367, 0.028378, -0.020503, 0.204165, -0.470296, 0.237615, -0.080505, -0.223721, -0.21344, -0.024672, -0.126194, -0.148717, 0.272147, -0.631584, -0.281779, 0.285893, -0.611709, -0.371578, 0.747085, -0.779759, -0.837674, -0.177257, -0.080908, -0.102614, -0.123423, -0.101416, -0.229277, 0.146824, 0.118486, 0.099042, 0.101971, 0.117984, 0.113487, 0.118224, 0.100724, 0.11006, 0.034101, 0.368029, 0.117056, 0.106554, 0.032539, 0.372575, 0.124605, 0.133888, 0.118129, 0.110704, 0.11194, 0.101463, 0.121311, 0.147682]"
O=C(OC)[C@H](c1ccccc1)[C@@H]1[NH2+]CCCC1,"[-0.558354, 0.611819, -0.236834, -0.135727, -0.236075, 0.088242, -0.158337, -0.084037, -0.106502, -0.089287, -0.153887, 0.131975, -0.218557, 0.003936, -0.159681, -0.127529, -0.189287, 0.113137, 0.113751, 0.12489, 0.164677, 0.122812, 0.105792, 0.107427, 0.108096, 0.119099, 0.093059, 0.330337, 0.359014, 0.10643, 0.101519, 0.095071, 0.090018, 0.084298, 0.078962, 0.096426, 0.103308]"
O=C(Nc1c(C)cccc1C)[C@@H]1[N@@H+](C)CCCC1,"[-0.608971, 0.53099, -0.397063, 0.092226, 0.088095, -0.370201, -0.170669, -0.093073, -0.171166, 0.087454, -0.366887, -0.027833, 0.015798, -0.249878, -0.031712, -0.158065, -0.118766, -0.172182, 0.358807, 0.123988, 0.118226, 0.118311, 0.11463, 0.108112, 0.111794, 0.11616, 0.123947, 0.126354, 0.146331, 0.320303, 0.152244, 0.138292, 0.147876, 0.114355, 0.117092, 0.086844, 0.104665, 0.081531, 0.08115, 0.100316, 0.110575]"
S1c2c(cccc2)N(CC[NH+](C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(OC)cc1,"[-0.132866, -0.008083, 0.130685, -0.167302, -0.067462, -0.093067, -0.109503, -0.191614, -0.057001, -0.073742, 0.086387, -0.250696, -0.245627, 0.4566, -0.569683, 0.057957, -0.274499, 0.719243, -0.616438, -0.511759, -0.053399, 0.044225, -0.099614, -0.218091, 0.262719, -0.251999, -0.129374, -0.240473, -0.112394, 0.15177, 0.114024, 0.11822, 0.119065, 0.104656, 0.11359, 0.115201, 0.118685, 0.347582, 0.147837, 0.144387, 0.146351, 0.15348, 0.144572, 0.14408, 0.106374, 0.173732, 0.166071, 0.178511, 0.110634, 0.101121, 0.131226, 0.102932, 0.102954, 0.113769, 0.130447, 0.115596]"
O(c1c(OC)ccc([C@](C#N)(C(C)C)CCC[N@H+](CCc2cc(OC)c(OC)cc2)C)c1)C,"[-0.242117, 0.154374, 0.145602, -0.191201, -0.134834, -0.210022, -0.144772, 0.046021, 0.03907, 0.333485, -0.534903, 0.085799, -0.369879, -0.362881, -0.174178, -0.162578, -0.037648, 0.028779, -0.035686, -0.206156, 0.114363, -0.251119, 0.15381, -0.263935, -0.130575, 0.14016, -0.266671, -0.127381, -0.184149, -0.156078, -0.245106, -0.246376, -0.123078, 0.102308, 0.101302, 0.113726, 0.129476, 0.113452, 0.060077, 0.109692, 0.117566, 0.106537, 0.120299, 0.111162, 0.110801, 0.099947, 0.108578, 0.088133, 0.103182, 0.122667, 0.116001, 0.339487, 0.103532, 0.11441, 0.107369, 0.101907, 0.140203, 0.096124, 0.097904, 0.109919, 0.10962, 0.095187, 0.096157, 0.131988, 0.12063, 0.139813, 0.151462, 0.144105, 0.133642, 0.101564, 0.096168, 0.093766]"
n1c(N(C)C)nc(N(C)C)nc1N(C)C,"[-0.636839, 0.524847, -0.097658, -0.213626, -0.216343, -0.636714, 0.526446, -0.099194, -0.212754, -0.214531, -0.637142, 0.525366, -0.095806, -0.216526, -0.215553, 0.100563, 0.111895, 0.106423, 0.100377, 0.1074, 0.113557, 0.105791, 0.100028, 0.111642, 0.10691, 0.099202, 0.112673, 0.113199, 0.107062, 0.099921, 0.10731, 0.111771, 0.100303]"
[O-]C(=O)[C@H](c1cc2c(cc(OC)cc2)cc1)C,"[-0.865963, 0.714328, -0.806754, -0.103115, 0.083867, -0.21031, 0.04947, 0.08366, -0.291751, 0.261306, -0.254461, -0.129722, -0.228206, -0.110627, -0.148333, -0.135672, -0.33546, 0.082551, 0.116171, 0.133264, 0.101655, 0.103033, 0.112243, 0.130838, 0.113061, 0.112665, 0.103849, 0.102539, 0.107649, 0.108223]"
Fc1c(Cn2nc(-c3nc(N)c(N(C(=O)OC)C)c(N)n3)c3c2nccc3)cccc1,"[-0.1696, 0.252749, -0.049179, -0.06635, 0.102033, -0.362029, 0.058228, 0.405361, -0.55563, 0.42756, -0.649089, -0.177686, -0.164743, 0.681224, -0.688704, -0.265785, -0.122483, -0.220896, 0.438207, -0.647604, -0.62813, -0.082331, 0.237208, -0.403866, 0.120565, -0.168014, -0.040635, -0.110131, -0.118399, -0.065138, -0.232197, 0.126604, 0.107068, 0.370899, 0.380614, 0.109053, 0.119832, 0.106622, 0.109677, 0.12593, 0.115464, 0.374408, 0.383899, 0.094213, 0.130495, 0.12148, 0.115602, 0.109912, 0.115908, 0.147807]"
O=c1n(CC[N@H+]2CC[C@@](N(c3ccccc3)C(=O)CC)(COC)CC2)nnn1CC,"[-0.592549, 0.519192, -0.032817, -0.074233, -0.072743, -0.008156, -0.019544, -0.241796, 0.2131, -0.281827, 0.170723, -0.162339, -0.074376, -0.100307, -0.080121, -0.168993, 0.547281, -0.615735, -0.220565, -0.304279, -0.028979, -0.278688, -0.134364, -0.236756, -0.035706, -0.136353, -0.135659, -0.049577, 0.023625, -0.355386, 0.125845, 0.144969, 0.123248, 0.129923, 0.343502, 0.099976, 0.127639, 0.123116, 0.11228, 0.118359, 0.109177, 0.112161, 0.112623, 0.13748, 0.116829, 0.112156, 0.101149, 0.102753, 0.111793, 0.082322, 0.079627, 0.107421, 0.084534, 0.091795, 0.119986, 0.113158, 0.127381, 0.127982, 0.095883, 0.106835, 0.118685, 0.131494, 0.115843]"
O=C(NC[C@H](O)c1c(OC)ccc(OC)c1)C[NH3+],"[-0.667643, 0.562867, -0.386165, -0.028393, 0.2013, -0.627485, -0.064892, 0.186042, -0.217134, -0.131869, -0.206155, -0.216177, 0.243038, -0.258318, -0.125943, -0.246591, -0.10477, -0.43231, 0.338725, 0.096171, 0.088806, 0.045144, 0.401662, 0.103732, 0.114465, 0.103058, 0.132828, 0.132513, 0.111961, 0.100743, 0.097744, 0.13711, 0.153281, 0.149778, 0.403089, 0.406456, 0.403333]"
Oc1cc(O)cc([C@@H](O)C[NH2+]C(C)C)c1,"[-0.578805, 0.373039, -0.417785, 0.37515, -0.571501, -0.33495, 0.073452, 0.20856, -0.598782, -0.065439, -0.241928, 0.249957, -0.400466, -0.397123, -0.326541, 0.47984, 0.175853, 0.470463, 0.13167, 0.054428, 0.440639, 0.112036, 0.121978, 0.338639, 0.362663, 0.077176, 0.126212, 0.129918, 0.126304, 0.132111, 0.121025, 0.129109, 0.123099]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1CO2)N,"[1.416123, -0.648778, -0.634269, -0.333502, -0.052047, 0.35315, -0.389496, 0.564522, -0.477109, -0.462881, -0.396325, 0.044683, 0.117003, -0.40016, 0.563681, -0.477675, -0.472383, -0.404152, 0.120494, -0.004566, -0.318572, -0.826582, 0.126454, 0.122649, 0.142614, 0.138684, 0.134888, 0.137724, 0.141154, 0.139778, 0.098288, 0.08239, 0.141433, 0.138396, 0.133344, 0.138802, 0.13646, 0.137941, 0.069448, 0.082332, 0.103125, 0.349221, 0.423714]"
s1c(-c2cc(C#N)c(OCC(C)C)cc2)nc(C)c1C([O-])=O,"[0.050723, 0.166782, 0.001546, -0.106835, -0.077744, 0.350454, -0.530085, 0.26942, -0.224018, 0.026299, 0.096586, -0.363886, -0.364219, -0.227705, -0.035462, -0.467512, 0.304918, -0.379871, -0.234304, 0.715382, -0.786618, -0.838577, 0.14775, 0.077678, 0.081463, 0.056415, 0.102928, 0.105579, 0.10814, 0.106636, 0.109242, 0.103261, 0.150543, 0.117983, 0.131233, 0.129745, 0.126129]"
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,"[-0.501159, 0.398479, -0.175619, 0.314259, -0.541794, -0.17224, -0.168767, 0.313552, -0.539144, -0.176614, 0.39665, -0.50599, -0.168319, 0.233887, -0.345859, -0.0201, -0.034982, -0.192491, -0.044362, 0.092859, -0.639168, -0.154015, -0.150521, 0.234029, -0.351676, -0.01356, -0.026041, -0.176186, -0.057219, 0.092367, -0.612793, -0.167936, 0.406436, 0.146454, 0.143502, 0.405886, 0.280561, 0.085879, 0.089317, 0.117214, 0.125861, 0.368952, 0.38369, 0.108854, 0.112479, 0.066681, 0.064441, 0.459081, 0.140848, 0.143951, 0.272761, 0.095449, 0.07544, 0.119473, 0.113831, 0.334407, 0.374909, 0.12101, 0.109837, 0.084303, 0.065269, 0.443696]"
[O-]C(=O)c1c(Nc2c(C)c(C)ccc2)cccc1,"[-0.835626, 0.690831, -0.784487, -0.196174, 0.247325, -0.42161, 0.164384, 0.02164, -0.352612, 0.106014, -0.366557, -0.177746, -0.102752, -0.195332, -0.224022, -0.062583, -0.16714, -0.082216, 0.284638, 0.118382, 0.109666, 0.115359, 0.118534, 0.116432, 0.115736, 0.107052, 0.107359, 0.120766, 0.111632, 0.105095, 0.103946, 0.104065]"
O=C(NC)c1cnn(-c2nc3n([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cnc3c(N)n2)c1,"[-0.706211, 0.553971, -0.34151, -0.15593, -0.165008, 0.021404, -0.363341, 0.111569, 0.47315, -0.554553, 0.28796, -0.125551, 0.230119, -0.367979, 0.111901, 0.062732, -0.643136, 0.156049, -0.617603, 0.116574, -0.595143, 0.147472, -0.455472, -0.053207, 0.460674, -0.626297, -0.580241, -0.031004, 0.341578, 0.110844, 0.103362, 0.097338, 0.16052, 0.088921, 0.072678, 0.076709, 0.058191, 0.452106, 0.07443, 0.425266, 0.072238, 0.44788, 0.135432, 0.38725, 0.394816, 0.149047]"
[NH2+]([C@@H](CC1CCCCC1)C)C,"[-0.175774, 0.192686, -0.233689, 0.045415, -0.165524, -0.122956, -0.124842, -0.123857, -0.158464, -0.399344, -0.203773, 0.356523, 0.356178, 0.074717, 0.081435, 0.095092, 0.048687, 0.073593, 0.065321, 0.066797, 0.064328, 0.066587, 0.062838, 0.063474, 0.066492, 0.073829, 0.069056, 0.131829, 0.128566, 0.126806, 0.133855, 0.132414, 0.131705]"
[O-]C(=O)C[NH+](CC([O-])=O)CC[NH+](CC([O-])=O)CC([O-])=O,"[-0.766119, 0.712642, -0.810889, -0.230115, 0.055174, -0.225014, 0.716883, -0.812863, -0.767283, -0.074466, -0.080287, 0.048425, -0.216671, 0.715449, -0.806481, -0.77092, -0.205852, 0.710026, -0.825162, -0.74291, 0.158772, 0.160337, 0.296943, 0.164895, 0.165358, 0.109492, 0.145564, 0.141337, 0.118166, 0.316022, 0.152803, 0.146143, 0.137314, 0.163284]"
s1c(N)nc(C(=[NH+][O-])C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(C=C)CS[C@H]23)c1,"[0.015152, 0.419035, -0.656635, -0.572817, 0.161197, -0.0278, 0.158299, -0.47864, 0.530606, -0.595615, -0.392315, 0.02155, 0.500147, -0.526242, -0.168756, -0.019299, 0.689072, -0.797551, -0.790095, 0.007636, -0.074393, -0.330187, -0.163693, -0.148706, 0.037652, -0.274088, 0.396492, 0.405946, 0.318816, 0.304017, 0.128333, 0.101647, 0.141267, 0.141186, 0.137565, 0.118117, 0.113755, 0.169343]"
[O-]C(=O)[C@@H]1[C@@H](O)[C@@H]([C@@H](NC(=O)C)C(CC)CC)[C@H]([NH+]=C(N)N)C1,"[-0.81699, 0.715351, -0.822612, -0.191595, 0.223731, -0.529524, -0.148612, 0.136563, -0.447389, 0.670153, -0.772655, -0.488824, -0.031813, -0.104178, -0.321296, -0.111751, -0.327892, 0.162846, -0.467987, 0.680473, -0.712714, -0.703222, -0.205133, 0.111579, 0.028083, 0.371621, 0.102849, 0.056252, 0.330855, 0.165222, 0.148504, 0.151882, 0.055576, 0.066899, 0.059024, 0.101135, 0.095704, 0.097403, 0.065408, 0.064021, 0.105526, 0.1006, 0.101682, 0.067819, 0.3669, 0.414121, 0.403496, 0.410101, 0.388094, 0.094806, 0.089909]"
O1[C@@H](n2c3c(nc2)[C@H](O)CNC=N3)C[C@H](O)[C@H]1CO,"[-0.388348, 0.3162, -0.123916, 0.218782, -0.007902, -0.535715, 0.101007, 0.21188, -0.630031, -0.052226, -0.31696, 0.256357, -0.572672, -0.297883, 0.23361, -0.651368, 0.125689, 0.055912, -0.633301, 0.053424, 0.122533, 0.061753, 0.432205, 0.084052, 0.097709, 0.368119, 0.090697, 0.132643, 0.122621, 0.047273, 0.441496, 0.062877, 0.060741, 0.07378, 0.438965]"
ClC(Cl)=C[C@@H]1C(C)(C)[C@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,"[-0.104257, 0.153448, -0.06418, -0.182801, -0.064293, 0.228624, -0.391781, -0.384692, -0.275469, 0.653368, -0.624043, -0.286984, 0.033638, 0.090502, -0.266253, 0.275616, -0.272739, 0.256607, -0.211685, -0.072455, -0.129779, -0.073128, -0.212165, -0.232251, -0.056766, -0.181988, 0.151788, 0.105004, 0.120218, 0.116544, 0.119754, 0.117326, 0.121975, 0.113844, 0.153079, 0.088761, 0.091018, 0.142221, 0.132463, 0.111633, 0.108232, 0.107168, 0.136756, 0.131736, 0.111817, 0.114568]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2,"[-0.65438, 0.515813, -0.322637, 0.156853, 0.115166, -0.378974, -0.032126, -0.249488, -0.122904, 0.243571, -0.590309, -0.266129, 0.091227, -0.39119, 0.192152, -0.61096, 0.388538, -0.488996, -0.01571, -0.610324, -0.20274, -0.149449, -0.041319, -0.035833, -0.142072, -0.177878, 0.135272, 0.119023, 0.121628, 0.124615, 0.114716, 0.13431, 0.080511, 0.047775, 0.381521, 0.100755, 0.092972, 0.122999, 0.128583, 0.125845, 0.41523, 0.106037, 0.124104, 0.438737, 0.105301, 0.09191, 0.083631, 0.081227, 0.062163, 0.06765, 0.088251, 0.083173, 0.098474, 0.103689]"
O(c1c(OC)cc(Cc2c(N)nc(N)nc2)cc1OC)C,"[-0.233023, 0.000634, 0.188474, -0.233804, -0.119502, -0.307066, 0.144744, -0.173509, -0.134669, 0.466817, -0.649291, -0.677705, 0.627267, -0.724839, -0.643849, 0.118176, -0.308382, 0.188277, -0.229797, -0.124379, -0.140633, 0.104197, 0.101883, 0.09125, 0.13381, 0.098141, 0.097432, 0.365763, 0.379513, 0.374275, 0.379196, 0.089447, 0.134474, 0.09396, 0.103295, 0.103811, 0.113557, 0.100584, 0.101469]"
O=c1[nH]c(N)nc2n(CCC(CO)CO)cnc12,"[-0.694493, 0.55228, -0.455175, 0.632024, -0.70094, -0.629227, 0.290511, -0.043309, -0.013569, -0.17749, -0.049473, 0.100375, -0.632423, 0.111223, -0.62777, 0.135205, -0.507963, -0.109171, 0.398237, 0.390239, 0.39585, 0.080556, 0.088622, 0.089004, 0.083898, 0.070458, 0.054343, 0.053098, 0.435441, 0.061071, 0.040223, 0.43231, 0.146037]"
S(=O)(=O)([N-]C(=O)N[C@H]1CC[C@@H](C)CC1)c1ccc(CCNC(=O)N2C(=O)C(CC)=C(C)C2)cc1,"[1.254026, -0.742546, -0.7293, -0.868438, 0.75172, -0.767496, -0.52726, 0.180435, -0.181788, -0.147631, 0.081496, -0.365345, -0.150549, -0.176346, -0.120393, -0.074284, -0.143762, 0.134582, -0.212264, 0.049944, -0.442229, 0.668577, -0.696171, -0.261133, 0.527029, -0.621248, -0.135204, -0.080076, -0.321491, 0.1609, -0.372155, -0.106869, -0.140797, -0.073503, 0.325275, 0.048116, 0.071364, 0.079633, 0.068061, 0.070286, 0.043751, 0.100095, 0.09963, 0.097336, 0.066816, 0.068952, 0.073497, 0.079754, 0.121373, 0.13014, 0.09856, 0.104655, 0.080157, 0.072995, 0.346629, 0.080137, 0.083214, 0.103415, 0.103546, 0.106659, 0.138052, 0.139818, 0.130002, 0.134835, 0.130018, 0.127942, 0.124855]"
[O-]C(=O)c1c2n(Cc3ccc(-c4c(-c5[n-]nnn5)cccc4)cc3)c(OCC)nc2ccc1,"[-0.815898, 0.71399, -0.802474, -0.126681, 0.059678, -0.119328, -0.047323, 0.074617, -0.134522, -0.12968, 0.054391, 0.041532, -0.025611, 0.300531, -0.422089, -0.248204, -0.249374, -0.425253, -0.120786, -0.100582, -0.085002, -0.139825, -0.123209, -0.132031, 0.488254, -0.239562, 0.129016, -0.358028, -0.669003, 0.171604, -0.179917, -0.113187, -0.151919, 0.094198, 0.099662, 0.111987, 0.111006, 0.119988, 0.11215, 0.111243, 0.108835, 0.109542, 0.115064, 0.069572, 0.069148, 0.119117, 0.117402, 0.106751, 0.123806, 0.110508, 0.115893]"
Fc1c(N2C[C@@H](C)[NH2+]CC2)c(OC)c2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.13441, 0.210036, -0.0015, -0.152833, -0.102888, 0.192277, -0.395362, -0.216277, -0.014213, -0.066496, 0.095366, -0.208191, -0.14132, 0.05473, 0.000413, 0.063293, -0.261927, -0.252778, 0.034712, -0.270893, 0.738803, -0.82308, -0.822472, 0.408885, -0.667506, -0.087339, -0.233625, 0.110558, 0.082769, 0.096343, 0.129261, 0.132817, 0.127514, 0.367973, 0.359597, 0.106526, 0.119451, 0.082855, 0.100812, 0.100346, 0.100161, 0.118622, 0.102749, 0.139263, 0.130711, 0.124516, 0.130424, 0.145894, 0.145437]"
O=C(OC)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@](O)(CCCC)C,"[-0.633741, 0.667514, -0.267981, -0.128489, -0.295808, -0.097648, -0.125069, -0.122906, -0.131444, -0.136343, -0.132303, 0.545992, -0.566886, -0.361047, 0.266034, -0.639427, -0.054499, -0.152298, -0.095785, -0.233698, 0.394356, -0.654578, -0.215798, -0.121409, -0.070045, -0.330407, -0.438909, 0.119696, 0.108785, 0.108967, 0.11519, 0.132036, 0.077509, 0.066551, 0.07131, 0.071491, 0.070257, 0.068401, 0.063744, 0.070468, 0.080201, 0.080152, 0.111199, 0.141373, 0.143234, 0.033274, 0.437803, 0.083511, 0.104554, 0.085015, 0.101961, 0.094296, 0.419198, 0.087316, 0.080753, 0.067806, 0.062681, 0.061339, 0.062794, 0.094278, 0.098556, 0.097047, 0.119349, 0.124899, 0.115626]"
O(c1ccc(C(=[NH2+])N)cc1)CCCCCOc1ccc(C(=[NH2+])N)cc1,"[-0.269792, 0.283272, -0.217828, -0.082069, -0.087393, 0.550142, -0.633898, -0.642577, -0.07772, -0.23673, 0.063128, -0.160412, -0.118884, -0.160165, 0.068447, -0.273442, 0.282925, -0.239723, -0.076311, -0.09168, 0.552363, -0.635795, -0.64562, -0.087079, -0.216157, 0.142522, 0.122855, 0.397555, 0.420724, 0.408492, 0.420772, 0.127969, 0.138134, 0.071625, 0.073036, 0.086413, 0.085514, 0.076191, 0.074849, 0.086153, 0.085519, 0.071701, 0.071216, 0.13957, 0.12904, 0.420667, 0.402099, 0.409693, 0.420505, 0.127659, 0.142525]"
[O-]C(=O)/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,"[-0.832589, 0.764498, -0.838284, -0.364019, 0.166447, -0.175389, -0.07764, -0.199164, 0.150642, -0.168441, -0.088461, -0.055284, 0.088368, -0.369957, -0.162435, -0.116289, -0.180414, 0.204231, -0.386541, -0.385254, -0.371515, -0.371914, 0.145152, 0.103046, 0.102004, 0.110171, 0.103284, 0.091238, 0.111205, 0.105955, 0.103347, 0.076833, 0.076606, 0.065816, 0.066417, 0.074433, 0.074026, 0.105208, 0.108537, 0.100544, 0.10993, 0.102246, 0.108998, 0.119199, 0.123731, 0.122656, 0.120697, 0.118934, 0.119192]"
Clc1c([C@H]2S/C(=C(/n3cncc3)C#N)SC2)ccc(Cl)c1,"[-0.098433, 0.11986, -0.007399, 0.011852, 0.009936, -0.037303, -0.01261, 0.02186, 0.106614, -0.511623, -0.025489, -0.120951, 0.295416, -0.506331, 0.045471, -0.166097, -0.097969, -0.165059, 0.173407, -0.129692, -0.220214, 0.138851, 0.150674, 0.131142, 0.164504, 0.145231, 0.136986, 0.139342, 0.144707, 0.163319]"
S1(=O)(=O)N(C)C(C(=O)Nc2sc(C)cn2)=C(O)c2c1cccc2,"[1.154458, -0.614441, -0.630021, -0.21872, -0.203069, -0.097723, 0.556639, -0.565997, -0.401065, 0.342282, -0.006253, 0.054443, -0.352944, -0.041214, -0.488838, 0.189996, -0.489876, 0.017203, -0.143895, -0.072891, -0.080514, -0.054317, -0.122219, 0.109958, 0.12829, 0.139968, 0.379009, 0.126024, 0.127589, 0.136229, 0.126343, 0.445164, 0.142895, 0.130657, 0.128272, 0.148577]"
FC(F)(F)c1ccc(O[C@@H](c2ccccc2)CC[NH2+]C)cc1,"[-0.264714, 0.766738, -0.254751, -0.267208, -0.183082, -0.058425, -0.231603, 0.286995, -0.28073, 0.15713, 0.018892, -0.130229, -0.094573, -0.100495, -0.090719, -0.14398, -0.217715, -0.005851, -0.148844, -0.208098, -0.207985, -0.064965, 0.128438, 0.134464, 0.075644, 0.114034, 0.110316, 0.105683, 0.10811, 0.118842, 0.107633, 0.111723, 0.094066, 0.107958, 0.38283, 0.358093, 0.131287, 0.133632, 0.135271, 0.143537, 0.122653]"
FC(F)(F)c1c([N+]([O-])=O)ccc(N2C(=O)NC(C)(C)C2=O)c1,"[-0.24452, 0.769043, -0.247693, -0.250784, -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, -0.404688, -0.406867, 0.495145, -0.493336, -0.168123, 0.152124, 0.15254, 0.398362, 0.130669, 0.130667, 0.141085, 0.132984, 0.1418, 0.131577, 0.151176]"
O=c1[nH]c(N)nc2n([C@@H]3C(=C)[C@H](CO)[C@@H](O)C3)cnc12,"[-0.699931, 0.552687, -0.467338, 0.62807, -0.695202, -0.631432, 0.303013, -0.098798, 0.104266, 0.087085, -0.372464, -0.139913, 0.105288, -0.629009, 0.26156, -0.669726, -0.244954, 0.138804, -0.48938, -0.113968, 0.405792, 0.412073, 0.396342, 0.088199, 0.147383, 0.147008, 0.095555, 0.065242, 0.056805, 0.425802, 0.038872, 0.445464, 0.105392, 0.109574, 0.131838]"
O=C(O[C@@]1(C(=O)COC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@H](O)C2)CC1)OCC,"[-0.607716, 0.769576, -0.330421, 0.147817, 0.407362, -0.491876, -0.076151, -0.296408, 0.668603, -0.595013, -0.241468, -0.305731, 0.113084, -0.389804, -0.044761, -0.034301, -0.099116, 0.105777, -0.376962, 0.15402, -0.315546, 0.512224, -0.662895, -0.271655, -0.017493, -0.179114, -0.146087, 0.243814, -0.609569, -0.258159, -0.147137, -0.220693, -0.320332, 0.129767, -0.365294, 0.13439, 0.133732, 0.13462, 0.132582, 0.111941, 0.105903, 0.103421, 0.128485, 0.126383, 0.125291, 0.071412, 0.065985, 0.079018, 0.127501, 0.121383, 0.125414, 0.133303, 0.135462, 0.111342, 0.098626, 0.102555, 0.083762, 0.088133, 0.036078, 0.431622, 0.093153, 0.096083, 0.084342, 0.08733, 0.109507, 0.114124, 0.078291, 0.077171, 0.119926, 0.120236, 0.123153]"
O=c1n(C)c(=O)c2n(C)cnc2n1C,"[-0.658644, 0.593585, -0.174992, -0.201447, 0.498009, -0.619505, -0.177929, 0.102531, -0.241591, 0.137228, -0.535494, 0.272422, -0.116097, -0.197462, 0.128003, 0.122308, 0.1214, 0.128609, 0.145372, 0.127027, 0.166743, 0.124222, 0.123071, 0.132631]"
O=C(O[C@@]1(C(=O)COC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@@H](O)C2)CC1)OCC,"[-0.606387, 0.770802, -0.335691, 0.149838, 0.406995, -0.485259, -0.085175, -0.279119, 0.66992, -0.615789, -0.239054, -0.299376, 0.114361, -0.392862, -0.047215, -0.033726, -0.121221, 0.111687, -0.380535, 0.158485, -0.322569, 0.517283, -0.655403, -0.251629, -0.034716, -0.178931, -0.143364, 0.246454, -0.59341, -0.262209, -0.149684, -0.220948, -0.318706, 0.128109, -0.363636, 0.137821, 0.141924, 0.119789, 0.123088, 0.107142, 0.110472, 0.117259, 0.132601, 0.13141, 0.128001, 0.069582, 0.068585, 0.079627, 0.122951, 0.123869, 0.119496, 0.135624, 0.136237, 0.120843, 0.098291, 0.103844, 0.083307, 0.089126, 0.047958, 0.381915, 0.098986, 0.093279, 0.086364, 0.088849, 0.112923, 0.113025, 0.077382, 0.078366, 0.11923, 0.119802, 0.123709]"
Clc1cc(N2CC[NH+](CCCn3nc(CC)n(CCOc4ccccc4)c3=O)CC2)ccc1,"[-0.154261, 0.17619, -0.278313, 0.198073, -0.191593, -0.04628, -0.065534, -0.002624, -0.041188, -0.177144, -0.016138, -0.029245, -0.471606, 0.321677, -0.164548, -0.310795, -0.186487, -0.046975, 0.029269, -0.253454, 0.262908, -0.248967, -0.06986, -0.146804, -0.076369, -0.221294, 0.546958, -0.639856, -0.059239, -0.067277, -0.220946, -0.050096, -0.210694, 0.142573, 0.092619, 0.087376, 0.126464, 0.135277, 0.341526, 0.118395, 0.112982, 0.097615, 0.099367, 0.088968, 0.10559, 0.103531, 0.115783, 0.114876, 0.107579, 0.109206, 0.109297, 0.122736, 0.082372, 0.093679, 0.130805, 0.109694, 0.105491, 0.105917, 0.12949, 0.111683, 0.131279, 0.093694, 0.118163, 0.128808, 0.111713, 0.127962]"
O(CCn1c2c(nc1N1CC[N@H+](C)CCC1)cccc2)CC,"[-0.341312, 0.034614, -0.052928, -0.102172, 0.087654, 0.159888, -0.61655, 0.398392, -0.246643, -0.040218, -0.06201, 0.031874, -0.249923, -0.037182, -0.17134, -0.023634, -0.169964, -0.119557, -0.103642, -0.184937, 0.119783, -0.377795, 0.063478, 0.066383, 0.094453, 0.10084, 0.114179, 0.085537, 0.122787, 0.118892, 0.343601, 0.149782, 0.139506, 0.141178, 0.107434, 0.117182, 0.111079, 0.108379, 0.074336, 0.086021, 0.1237, 0.107709, 0.106864, 0.125654, 0.05188, 0.061558, 0.120676, 0.115643, 0.108871]"
O[C@@H]1C/C(=C/C=C2/[C@H]3[C@@](C)([C@@H]([C@@H](CCCC(C)C)C)CC3)CCC2)C(=C)CC1,"[-0.671221, 0.272141, -0.247911, 0.045224, -0.143509, -0.22553, 0.077363, -0.061324, 0.14063, -0.375757, -0.057431, 0.062478, -0.157454, -0.129484, -0.157768, 0.124236, -0.362608, -0.365248, -0.361547, -0.161067, -0.147352, -0.181285, -0.116759, -0.160252, 0.12459, -0.412929, -0.157114, -0.183384, 0.433942, 0.024685, 0.093884, 0.104091, 0.099014, 0.090073, 0.070141, 0.108282, 0.112521, 0.102254, 0.045291, 0.042016, 0.063833, 0.068414, 0.065734, 0.065701, 0.063253, 0.069311, 0.038056, 0.100496, 0.09894, 0.097845, 0.097009, 0.097016, 0.100698, 0.100232, 0.099153, 0.100529, 0.070902, 0.069183, 0.069776, 0.068382, 0.068075, 0.069365, 0.066069, 0.071778, 0.083356, 0.079648, 0.14473, 0.138062, 0.088648, 0.085043, 0.082618, 0.082225]"
O=C1NC(=O)C([C@H](CCC)C)(CC=C)C(=O)N1,"[-0.656291, 0.751604, -0.513273, 0.587336, -0.533239, -0.145468, 0.065981, -0.173742, -0.068257, -0.323958, -0.364163, -0.153046, -0.014832, -0.345544, 0.590074, -0.565212, -0.514299, 0.411767, 0.057127, 0.07616, 0.07856, 0.064949, 0.064114, 0.0998, 0.096457, 0.100218, 0.120507, 0.1155, 0.111156, 0.095097, 0.106386, 0.086881, 0.13636, 0.134093, 0.421199]"
O1O[C@@]2(C)O[C@H]3O[C@H](OC)[C@H](C)[C@H]4[C@@]13[C@H]([C@H](C)CC4)CC2,"[-0.193491, -0.222446, 0.485323, -0.455715, -0.413985, 0.310835, -0.401755, 0.319394, -0.319331, -0.126709, -0.049691, -0.350284, -0.060383, 0.122966, -0.084815, 0.0549, -0.361275, -0.164322, -0.139998, -0.140345, -0.263657, 0.151342, 0.144493, 0.142319, 0.065269, 0.0263, 0.109357, 0.092645, 0.092706, 0.082222, 0.105175, 0.106789, 0.117159, 0.078703, 0.081997, 0.048426, 0.104647, 0.105893, 0.104726, 0.066878, 0.081254, 0.077057, 0.083332, 0.089982, 0.075709, 0.112853, 0.107554]"
[O-]C(=O)CC[C@H]([C@H]1[C@@]2(C)[C@H](O)C[C@@H]3[C@]4(C)[C@H](C[C@@H](O)CC4)CC[C@H]3[C@@H]2CC1)C,"[-0.861024, 0.751972, -0.854485, -0.284435, -0.130364, 0.046732, -0.047137, 0.057663, -0.383871, 0.214793, -0.648887, -0.241343, -0.040228, 0.127246, -0.382179, -0.008436, -0.243717, 0.274105, -0.685931, -0.187976, -0.175348, -0.15136, -0.154325, -0.034391, -0.044547, -0.15793, -0.151986, -0.361844, 0.098415, 0.102471, 0.070243, 0.072586, 0.042978, 0.0461, 0.10582, 0.121871, 0.114176, 0.043866, 0.416037, 0.080331, 0.085059, 0.05039, 0.107992, 0.105517, 0.113894, 0.050056, 0.086304, 0.084704, 0.023708, 0.432034, 0.079712, 0.079841, 0.07387, 0.078096, 0.068176, 0.074255, 0.070285, 0.071472, 0.059061, 0.054012, 0.070859, 0.071432, 0.068071, 0.070665, 0.098307, 0.106563, 0.110006]"
O=C1NC(=O)C([C@H](CC)C)(CC)C(=O)N1,"[-0.662223, 0.750081, -0.50646, 0.595557, -0.545992, -0.155493, 0.066331, -0.108392, -0.323078, -0.373985, -0.092654, -0.331069, 0.584141, -0.568906, -0.506476, 0.404894, 0.059517, 0.078387, 0.07002, 0.105486, 0.100332, 0.102721, 0.112901, 0.116368, 0.120624, 0.089551, 0.085178, 0.103132, 0.102797, 0.110373, 0.416336]"
Fc1c(C(O)(Cn2ncnc2)Cn2ncnc2)ccc(F)c1,"[-0.147526, 0.306988, -0.160773, 0.302644, -0.57453, -0.146358, 0.181221, -0.408335, 0.169243, -0.528212, 0.126486, -0.181012, 0.170678, -0.364623, 0.162906, -0.514423, 0.084587, -0.056671, -0.257309, 0.336034, -0.163407, -0.372883, 0.397255, 0.126855, 0.139398, 0.143099, 0.156646, 0.133909, 0.140029, 0.145219, 0.186034, 0.123104, 0.153429, 0.190297]"
O=C(Oc1cc([N+](C)(C)C)ccc1)N(C)C,"[-0.650222, 0.677913, -0.296548, 0.290775, -0.275294, 0.150765, 0.236433, -0.281883, -0.278751, -0.272885, -0.19473, -0.047266, -0.202208, -0.134878, -0.213841, -0.220199, 0.165229, 0.161346, 0.155247, 0.156184, 0.157512, 0.156546, 0.156735, 0.157621, 0.156689, 0.163261, 0.155302, 0.125284, 0.153888, 0.119345, 0.10935, 0.115603, 0.12174, 0.108099, 0.117839]"
Oc1c(C)c(CC2=NCCN2)c(C)cc1C(C)(C)C,"[-0.501555, 0.195083, -0.035183, -0.352096, 0.001728, -0.236976, 0.426648, -0.598545, 0.010706, 0.008101, -0.445555, 0.0709, -0.36073, -0.21571, -0.062293, 0.253392, -0.368479, -0.381647, -0.382627, 0.416276, 0.122813, 0.095453, 0.125951, 0.117326, 0.116446, 0.07165, 0.071783, 0.070684, 0.060918, 0.339216, 0.11809, 0.111613, 0.097949, 0.105654, 0.100239, 0.099482, 0.093436, 0.106067, 0.108682, 0.104996, 0.106908, 0.108096, 0.105108]"
Clc1c([C@H](SCc2ccc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.088464, 0.121764, 0.002352, -0.03726, -0.186239, -0.191896, 0.105544, -0.121296, -0.159222, 0.152716, -0.155516, -0.159842, -0.125224, -0.091064, 0.050436, 0.092023, -0.552794, -0.039504, -0.120696, -0.098547, -0.159398, 0.172061, -0.131968, -0.225792, 0.114968, 0.122016, 0.123346, 0.119611, 0.134707, 0.133574, 0.125389, 0.117511, 0.09643, 0.152436, 0.125364, 0.147295, 0.135533, 0.138213, 0.161433]"
N(N)CCc1ccccc1,"[-0.347102, -0.645077, 0.000559, -0.19782, 0.110817, -0.158763, -0.09996, -0.119291, -0.096889, -0.160315, 0.272608, 0.310974, 0.302228, 0.073451, 0.043334, 0.082035, 0.097353, 0.109033, 0.105309, 0.1054, 0.102268, 0.109846]"
S[C@H](CS)CO,"[-0.340402, 0.036278, -0.135119, -0.286432, 0.112557, -0.639773, 0.166676, 0.09193, 0.109851, 0.124613, 0.181385, 0.069977, 0.062335, 0.446124]"
O=C(c1c(OC[C@@H](O)C[NH2+]CCC)cccc1)CCc1ccccc1,"[-0.531541, 0.510581, -0.157835, 0.228099, -0.301238, -0.010333, 0.182809, -0.586407, -0.074421, -0.168518, -0.010488, -0.10459, -0.335264, -0.206025, -0.057032, -0.111097, -0.087056, -0.270416, -0.151678, 0.106698, -0.165185, -0.09428, -0.117188, -0.096866, -0.160661, 0.077172, 0.10254, 0.080615, 0.399799, 0.129944, 0.119736, 0.341114, 0.344622, 0.102705, 0.100038, 0.087721, 0.087046, 0.104225, 0.111128, 0.108383, 0.142831, 0.117397, 0.117394, 0.124519, 0.138965, 0.122155, 0.087388, 0.087207, 0.111617, 0.102686, 0.105433, 0.102729, 0.112823]"
S([O-])(=O)(=O)CCCNC(=O)C,"[1.345123, -0.796303, -0.795779, -0.810468, -0.322438, -0.121286, 0.038262, -0.418437, 0.665347, -0.763128, -0.48482, 0.155916, 0.153993, 0.094743, 0.093978, 0.069174, 0.076832, 0.347179, 0.161, 0.153604, 0.157509]"
N1=C([C@H]2c3c(cccc3)CCC2)NCC1,"[-0.613946, 0.39703, -0.093748, 0.026592, 0.06451, -0.155905, -0.106949, -0.109863, -0.158422, -0.160521, -0.119373, -0.140689, -0.462144, 0.010748, 0.015481, 0.093023, 0.105886, 0.103675, 0.106383, 0.112036, 0.084515, 0.083813, 0.075271, 0.076783, 0.069106, 0.083305, 0.32978, 0.063885, 0.072138, 0.074653, 0.072947]"
Clc1cc(C(=O)[C@@H]([NH2+]C(C)(C)C)C)ccc1,"[-0.132907, 0.160429, -0.171474, -0.017632, 0.411228, -0.464078, 0.076413, -0.299454, 0.39478, -0.428358, -0.435718, -0.429954, -0.380662, -0.116332, -0.057956, -0.140464, 0.148725, 0.108832, 0.36438, 0.343722, 0.136406, 0.135099, 0.136841, 0.129148, 0.133488, 0.148208, 0.140559, 0.139479, 0.137322, 0.147905, 0.13656, 0.142718, 0.131192, 0.124631, 0.146925]"
OCC([NH3+])(CO)CCc1ccc(CCCCCCCC)cc1,"[-0.610606, 0.04621, 0.213988, -0.486867, 0.041043, -0.605101, -0.222173, -0.164566, 0.096982, -0.157025, -0.162125, 0.098852, -0.169348, -0.119003, -0.129094, -0.124475, -0.120245, -0.126497, -0.072124, -0.330612, -0.157208, -0.158366, 0.45587, 0.069176, 0.088136, 0.374825, 0.403523, 0.398558, 0.069426, 0.088796, 0.455494, 0.09588, 0.099263, 0.085133, 0.085952, 0.111833, 0.110949, 0.078658, 0.082176, 0.065319, 0.068724, 0.066697, 0.067695, 0.064972, 0.065313, 0.057622, 0.064174, 0.060431, 0.058904, 0.060579, 0.057495, 0.09864, 0.097449, 0.094051, 0.107068, 0.109578]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)CC[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CO)[C@H](C)C1)C[C@@H]2O,"[-0.22644, 0.208998, 0.057819, -0.371742, 0.157715, -0.31605, 0.521533, -0.65568, -0.266696, -0.028496, -0.182191, -0.136516, -0.094502, -0.047535, 0.093296, -0.388972, 0.144604, -0.58224, 0.428853, -0.51018, -0.002423, -0.60252, 0.005411, -0.357235, -0.190239, -0.245321, 0.185887, -0.590238, 0.12453, 0.130041, 0.130041, 0.136546, 0.136184, 0.122174, 0.100363, 0.104044, 0.085648, 0.092465, 0.080019, 0.071235, 0.116948, 0.124186, 0.119436, 0.415049, 0.100551, 0.115946, 0.421654, 0.063127, 0.112993, 0.113647, 0.107177, 0.084491, 0.091014, 0.084136, 0.08986, 0.068976, 0.448615]"
O=C(OC)CCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1,"[-0.613924, 0.666625, -0.276468, -0.128438, -0.293749, -0.145039, 0.074544, -0.127422, -0.242284, 0.254887, -0.266524, -0.010178, 0.196318, -0.611735, -0.074801, -0.211123, 0.243013, -0.402769, -0.399078, -0.224071, -0.131176, 0.107983, 0.10773, 0.119918, 0.131727, 0.139016, 0.08591, 0.083732, 0.114831, 0.12679, 0.08604, 0.084297, 0.061772, 0.440537, 0.116864, 0.128077, 0.336724, 0.358778, 0.076242, 0.134311, 0.122647, 0.130423, 0.129575, 0.126106, 0.125172, 0.132337, 0.115854]"
ClC(Cl)=C[C@@H]1C(C)(C)[C@@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,"[-0.103831, 0.148896, -0.068294, -0.182635, -0.057773, 0.22529, -0.3947, -0.385732, -0.268612, 0.647528, -0.582478, -0.301745, 0.035958, 0.090179, -0.265295, 0.274133, -0.274568, 0.260482, -0.217914, -0.07489, -0.133712, -0.071828, -0.217899, -0.223631, -0.056672, -0.176391, 0.144468, 0.113136, 0.122983, 0.114999, 0.118467, 0.118379, 0.121533, 0.118054, 0.140772, 0.08451, 0.100429, 0.143054, 0.131819, 0.112669, 0.10809, 0.107134, 0.136952, 0.134148, 0.113469, 0.091069]"
O([C@H]1O[C@H](C[NH3+])[C@@H](O)C[C@H]1[NH3+])[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]([NH3+])C[C@@H]1[NH3+],"[-0.356889, 0.284258, -0.365928, 0.104475, -0.025279, -0.422348, 0.202212, -0.590875, -0.265976, 0.105858, -0.443416, 0.075311, 0.136559, -0.567963, 0.049727, -0.325892, 0.307771, -0.344597, 0.107132, 0.044249, -0.58086, 0.146532, -0.575943, 0.071028, -0.449616, 0.098085, -0.574629, 0.153036, -0.474153, -0.241977, 0.125542, -0.461348, 0.116076, 0.062053, 0.139853, 0.130766, 0.352126, 0.39951, 0.41397, 0.069208, 0.451484, 0.127737, 0.131706, 0.138185, 0.341539, 0.408708, 0.322372, 0.12272, 0.078065, 0.447636, 0.069011, 0.057592, 0.084417, 0.072036, 0.079432, 0.448868, 0.08519, 0.436699, 0.098485, 0.378873, 0.384023, 0.405533, 0.091242, 0.324493, 0.103512, 0.401896, 0.401512, 0.381919, 0.126029, 0.127606, 0.086404, 0.405503, 0.402786, 0.34914]"
O=C(N[C@@H]1c2c(ccc(OC)c(=O)c2)-c2c(OC)c(OC)c(OC)cc2CC1)C,"[-0.746667, 0.66693, -0.441373, 0.128662, 0.074682, 0.011253, -0.090098, -0.23249, 0.131381, -0.212367, -0.131277, 0.470254, -0.539548, -0.301751, -0.11438, 0.129136, -0.227518, -0.124223, 0.013441, -0.220008, -0.138068, 0.185528, -0.225902, -0.12171, -0.298347, 0.093578, -0.154448, -0.164409, -0.483998, 0.353352, 0.086561, 0.116406, 0.140743, 0.108756, 0.119363, 0.109282, 0.156441, 0.090536, 0.107212, 0.092194, 0.097988, 0.095912, 0.110198, 0.095457, 0.10295, 0.098851, 0.13468, 0.087987, 0.095951, 0.09558, 0.092005, 0.152642, 0.154442, 0.168248]"
F[C@@]12[C@]3(C)C(=CC(=O)CC3)CC[C@H]1[C@H]1[C@@](C)([C@](O)(C)CC1)C[C@@H]2O,"[-0.22379, 0.194628, 0.059096, -0.378679, 0.174379, -0.334875, 0.548549, -0.640393, -0.260554, -0.171179, -0.181313, -0.139784, -0.097236, -0.043425, 0.081076, -0.366169, 0.358316, -0.648039, -0.43867, -0.222345, -0.148067, -0.247021, 0.181435, -0.601563, 0.126593, 0.118145, 0.13161, 0.136305, 0.121033, 0.11419, 0.10205, 0.086145, 0.109202, 0.099149, 0.082104, 0.089426, 0.075736, 0.058157, 0.108395, 0.106473, 0.108743, 0.425349, 0.126212, 0.115002, 0.124775, 0.087174, 0.085625, 0.076414, 0.076314, 0.093518, 0.091076, 0.063775, 0.406936]"
Fc1c(-c2ccccc2)ccc([C@H](C([O-])=O)C)c1,"[-0.158958, 0.258111, -0.075431, 0.076629, -0.146782, -0.097469, -0.107639, -0.098039, -0.145591, -0.106362, -0.177944, 0.123987, -0.104557, 0.711289, -0.85988, -0.800302, -0.335452, -0.27601, 0.11194, 0.108507, 0.106477, 0.10907, 0.110455, 0.112413, 0.114215, 0.083755, 0.10928, 0.106763, 0.109086, 0.138442]"
O=C(O[C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@H](C)[C@@H]2CC[C@H]1OC(=O)C[C@H](O)C1)C(CC)(C)C,"[-0.617888, 0.59782, -0.294159, 0.186019, -0.093114, 0.081869, -0.203743, 0.100273, -0.361938, -0.229085, -0.176763, -0.126533, 0.041521, -0.361123, -0.012466, -0.14708, -0.197284, 0.226908, -0.340823, 0.692144, -0.674888, -0.387997, 0.305317, -0.6587, -0.296508, 0.094423, -0.122211, -0.319376, -0.369805, -0.372706, 0.054052, 0.080111, 0.103122, 0.055244, 0.106693, 0.107132, 0.10647, 0.086558, 0.096022, 0.106525, 0.098852, 0.05008, 0.109836, 0.106696, 0.108113, 0.056928, 0.068905, 0.074554, 0.093396, 0.088277, 0.070324, 0.146466, 0.182396, 0.05402, 0.438004, 0.12141, 0.112607, 0.069318, 0.073793, 0.100581, 0.101254, 0.105396, 0.119862, 0.124777, 0.112139, 0.111505, 0.118522, 0.117956]"
[NH2+](CCCN1c2c(cccc2)CCc2c1cccc2)C,"[-0.139269, 0.005637, -0.192122, -0.020103, -0.225529, 0.121382, 0.023275, -0.146092, -0.126442, -0.100417, -0.188596, -0.143143, -0.158498, 0.038063, 0.115495, -0.172355, -0.103199, -0.106374, -0.151572, -0.203722, 0.359957, 0.3598, 0.100231, 0.098888, 0.095171, 0.09539, 0.06857, 0.078977, 0.103961, 0.105829, 0.107481, 0.113114, 0.088081, 0.083719, 0.092872, 0.08879, 0.116761, 0.104822, 0.107669, 0.110655, 0.130961, 0.13175, 0.130132]"
O=C(OCC(=O)[C@]1(O)[C@]2(C)[C@H]([C@H]3[C@H](C(=O)C2)[C@]2(C)C(=CC(=O)CC2)CC3)CC1)C,"[-0.627148, 0.717297, -0.290795, -0.059946, 0.413688, -0.485056, 0.192917, -0.600152, 0.102631, -0.382795, -0.060259, -0.020158, -0.185744, 0.523889, -0.522819, -0.323938, 0.129723, -0.385768, 0.173668, -0.339414, 0.545206, -0.640746, -0.259464, -0.168114, -0.179728, -0.1478, -0.148218, -0.213067, -0.512281, 0.121978, 0.142699, 0.432291, 0.123749, 0.120763, 0.124846, 0.079134, 0.070281, 0.116301, 0.112399, 0.13355, 0.123891, 0.119261, 0.115106, 0.136058, 0.124076, 0.113777, 0.084686, 0.092828, 0.098048, 0.108074, 0.090703, 0.087003, 0.085788, 0.083634, 0.094387, 0.10762, 0.161941, 0.179785, 0.169732]"
[NH3+][C@H]1[C@H](c2ccccc2)C1,"[-0.461535, 0.132173, -0.100103, 0.088328, -0.158997, -0.095055, -0.113039, -0.096158, -0.155445, -0.298599, 0.398849, 0.401746, 0.411789, 0.107445, 0.117015, 0.113476, 0.10587, 0.107076, 0.10637, 0.111841, 0.135855, 0.141097]"
O=C(N)[C@](c1ncccc1)(c1ccccc1)CC[NH+](C(C)C)C(C)C,"[-0.633338, 0.607128, -0.687329, -0.073632, 0.215998, -0.399642, 0.100165, -0.150449, -0.025073, -0.179643, 0.061746, -0.146409, -0.087243, -0.103392, -0.086422, -0.133709, -0.188946, -0.052616, -0.057578, 0.210129, -0.402817, -0.392298, 0.214772, -0.399398, -0.398091, 0.395625, 0.371933, 0.093042, 0.127468, 0.124308, 0.127213, 0.109487, 0.108145, 0.107541, 0.107266, 0.113279, 0.080557, 0.113612, 0.099262, 0.084132, 0.32206, 0.081878, 0.132823, 0.120007, 0.131196, 0.127173, 0.123373, 0.138331, 0.083487, 0.128783, 0.121976, 0.135918, 0.121541, 0.137145, 0.119525]"
O=C1NC(=O)C([C@@H](CC)C)(CC)C(=O)N1,"[-0.662042, 0.750584, -0.511297, 0.594318, -0.543034, -0.149985, 0.069048, -0.12045, -0.324248, -0.370268, -0.098893, -0.324809, 0.586145, -0.558062, -0.50827, 0.405417, 0.057318, 0.073702, 0.068979, 0.100227, 0.097767, 0.101781, 0.10352, 0.109033, 0.114897, 0.088718, 0.104157, 0.117368, 0.110462, 0.109372, 0.408543]"
Clc1ccc([C@](OCC[C@@H]2[N@H+](C)CCC2)(c2ccccc2)C)cc1,"[-0.161312, 0.15095, -0.166117, -0.109778, 0.01852, 0.261287, -0.331836, 0.087542, -0.230746, 0.132361, 0.036291, -0.236355, -0.043207, -0.137553, -0.19561, 0.007647, -0.128657, -0.086637, -0.095324, -0.094536, -0.1215, -0.431114, -0.113687, -0.160372, 0.13616, 0.112405, 0.062909, 0.065874, 0.081025, 0.100145, 0.089565, 0.339772, 0.137083, 0.122047, 0.148018, 0.110272, 0.106224, 0.082465, 0.09723, 0.065298, 0.103621, 0.114021, 0.104936, 0.106365, 0.109055, 0.110116, 0.132013, 0.125737, 0.135096, 0.119498, 0.132789]"
O=C1Nc2c(cc(OCCCCc3nnnn3C3CCCCC3)cc2)CC1,"[-0.732633, 0.621083, -0.409054, 0.145992, 0.043363, -0.287592, 0.253441, -0.29213, 0.073382, -0.164193, -0.106211, -0.213139, 0.296127, -0.369358, -0.160893, -0.162547, 0.045756, 0.114768, -0.182379, -0.119533, -0.127865, -0.11741, -0.186066, -0.219048, -0.168073, -0.138089, -0.267133, 0.373776, 0.130398, 0.069965, 0.068299, 0.078391, 0.087207, 0.077002, 0.087551, 0.133768, 0.126428, 0.086711, 0.089751, 0.07968, 0.074022, 0.077447, 0.072117, 0.07077, 0.0765, 0.072752, 0.08731, 0.088331, 0.131015, 0.13301, 0.105847, 0.094247, 0.125672, 0.131466]"
O1[C@@H](n2c3nc(N)nc(OC)c3nc2)[C@@H](O)[C@H](O)[C@H]1CO,"[-0.371467, 0.22739, -0.139319, 0.314255, -0.634777, 0.635612, -0.682843, -0.619678, 0.42731, -0.217243, -0.128659, -0.083123, -0.495534, 0.163879, 0.15195, -0.585865, 0.135686, -0.639495, 0.101063, 0.059191, -0.617224, 0.075629, 0.387634, 0.38727, 0.107634, 0.108167, 0.118425, 0.131732, 0.079036, 0.448449, 0.082764, 0.441719, 0.064235, 0.060634, 0.074834, 0.430729]"
O=C(OC)[C@@H](c1ccccc1)[C@@H]1[NH2+]CCCC1,"[-0.564258, 0.611445, -0.238263, -0.132477, -0.237991, 0.087264, -0.151731, -0.094099, -0.104878, -0.098738, -0.146646, 0.137704, -0.24024, 0.004746, -0.161903, -0.11769, -0.193854, 0.123953, 0.112807, 0.112281, 0.171998, 0.12505, 0.104674, 0.107453, 0.110198, 0.112663, 0.104523, 0.387874, 0.337066, 0.100133, 0.101954, 0.097382, 0.090375, 0.07808, 0.077665, 0.087405, 0.098073]"
O=c1c2c(oc(O)c1[C@@H](c1ccccc1)CC(=O)C)cccc2,"[-0.616978, 0.427199, -0.146929, 0.256583, -0.23261, 0.499638, -0.470433, -0.301569, 0.047211, 0.064265, -0.151292, -0.092756, -0.110006, -0.091101, -0.152378, -0.314495, 0.610086, -0.598541, -0.478285, -0.20601, -0.052281, -0.112019, -0.072769, 0.490357, 0.067765, 0.106125, 0.108128, 0.106231, 0.104392, 0.109592, 0.125537, 0.116885, 0.14225, 0.146477, 0.170542, 0.152784, 0.119348, 0.115562, 0.113497]"
ClCCN([P@]1(O)=NCCCO1)CCCl,"[-0.151768, -0.065111, 0.003583, -0.388258, 1.207389, -0.624881, -0.795369, 0.098365, -0.214708, 0.114442, -0.450923, 0.001023, -0.063326, -0.153425, 0.090482, 0.090172, 0.095828, 0.065997, 0.407512, 0.036356, 0.060238, 0.079213, 0.094834, 0.060071, 0.052007, 0.067707, 0.094701, 0.09911, 0.088741]"
[O-]C(=O)CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](C(=O)OCC)C,"[-0.847781, 0.754332, -0.847563, -0.257633, -0.249026, 0.607714, -0.701622, -0.427835, 0.186096, -0.240949, 0.109595, -0.146429, -0.138743, 0.052585, 0.056411, -0.148964, -0.095583, -0.109887, -0.093638, -0.145657, -0.134213, -0.148943, -0.214718, -0.066163, 0.628587, -0.639491, -0.272913, 0.119249, -0.364155, -0.346751, 0.100075, 0.107029, 0.120518, 0.116773, 0.334284, 0.053749, 0.097403, 0.098042, 0.111997, 0.109912, 0.110316, 0.106628, 0.103548, 0.10457, 0.106228, 0.106513, 0.109464, 0.085712, 0.082281, 0.10134, 0.066426, 0.078261, 0.115366, 0.115244, 0.123597, 0.110865, 0.115651, 0.132297]"
ClC1=C(C([O-])=O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1,"[-0.111989, 0.060459, -0.040017, 0.692078, -0.789613, -0.788506, -0.156195, 0.505366, -0.505512, -0.000494, -0.393668, 0.533833, -0.622459, 0.015761, -0.447812, 0.029687, -0.13659, -0.087787, -0.090903, -0.082256, -0.141774, 0.027735, -0.129633, -0.187702, 0.110682, 0.368601, 0.138282, 0.400811, 0.404014, 0.405812, 0.134474, 0.114491, 0.113151, 0.112907, 0.123322, 0.125554, 0.162095, 0.133796]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C)Cc2c(cc(OC)c(OC)c2)C1,"[-0.76802, 0.648254, -0.701011, 0.000578, -0.15512, 0.480411, -0.654943, 0.048207, -0.226307, 0.008346, 0.593813, -0.543713, -0.261758, 0.129718, -0.37452, -0.165975, -0.171506, 0.10944, -0.160489, -0.099574, -0.117771, -0.100627, -0.156172, -0.374857, -0.040746, 0.014927, 0.072453, -0.274782, 0.149596, -0.194044, -0.13494, 0.136545, -0.258041, -0.122877, -0.248064, -0.199277, 0.077652, 0.092463, 0.347677, 0.368415, 0.152544, 0.075371, 0.049604, 0.11385, 0.125035, 0.117602, 0.092876, 0.105183, 0.088778, 0.087048, 0.108823, 0.105215, 0.104478, 0.105499, 0.108894, 0.138614, 0.138709, 0.131036, 0.089125, 0.103023, 0.130419, 0.102263, 0.112612, 0.104266, 0.101708, 0.089293, 0.096915, 0.13513, 0.117968, 0.094754]"
ClCCN(c1ccc(CCCC([O-])=O)cc1)CCCl,"[-0.216602, -0.044212, -0.051132, -0.237667, 0.160848, -0.175128, -0.147565, 0.10125, -0.16761, -0.098051, -0.28437, 0.752041, -0.881661, -0.828225, -0.147613, -0.17279, -0.039939, -0.051703, -0.222687, 0.112782, 0.108774, 0.06646, 0.089739, 0.123935, 0.111564, 0.085251, 0.086047, 0.070428, 0.069077, 0.109784, 0.109969, 0.108731, 0.11502, 0.08635, 0.071894, 0.114366, 0.112645]"
O1[C@](O)(CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO,"[-0.391229, 0.403011, -0.628416, -0.008472, -0.609198, 0.09672, -0.597833, 0.078015, -0.374882, 0.303957, -0.390217, 0.111898, 0.090593, -0.642228, 0.118115, -0.607644, 0.117978, -0.607923, 0.101661, -0.589856, 0.112697, 0.044806, -0.615902, 0.456054, 0.071282, 0.094503, 0.431804, 0.092969, 0.419435, 0.073952, 0.053465, 0.069199, 0.059448, 0.076201, 0.442903, 0.053251, 0.402509, 0.065738, 0.45655, 0.078223, 0.435347, 0.073861, 0.070621, 0.089455, 0.417579]"
S(=O)(=O)([N-]C(=O)NCCCC)c1ccc(C)cc1,"[1.256116, -0.733142, -0.734976, -0.88299, 0.753466, -0.772841, -0.494678, 0.047418, -0.151374, -0.072119, -0.32847, -0.12988, -0.07219, -0.153288, 0.187877, -0.38265, -0.150326, -0.073514, 0.323655, 0.060861, 0.05345, 0.078706, 0.071525, 0.06497, 0.063313, 0.098545, 0.097096, 0.097935, 0.121917, 0.128667, 0.125114, 0.124908, 0.127795, 0.127548, 0.121554]"
S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,"[1.133118, -0.62171, -0.594895, -0.227953, -0.212603, -0.123118, 0.586223, -0.607589, -0.435517, 0.41199, -0.458971, 0.106282, -0.172271, -0.020777, -0.24277, 0.210206, -0.476053, 0.013187, -0.138298, -0.070614, -0.074796, -0.05481, -0.119438, 0.122256, 0.132389, 0.105278, 0.341015, 0.090923, 0.125761, 0.124114, 0.15567, 0.449912, 0.136313, 0.129886, 0.127311, 0.150351]"
O=C(OCC#CC[NH+](CC)CC)[C@@](O)(c1ccccc1)C1CCCCC1,"[-0.552628, 0.551519, -0.274253, 0.113368, -0.113242, -0.103131, -0.01028, -0.023396, 0.003712, -0.360119, 0.011548, -0.35964, 0.152237, -0.586006, 0.014653, -0.121494, -0.096459, -0.100361, -0.091386, -0.137453, -0.02692, -0.146538, -0.117995, -0.122771, -0.112401, -0.156462, 0.119523, 0.111373, 0.150407, 0.160141, 0.322903, 0.122423, 0.109897, 0.126895, 0.119965, 0.13123, 0.11753, 0.09395, 0.133385, 0.116659, 0.127154, 0.422844, 0.11336, 0.108702, 0.106338, 0.106888, 0.117117, 0.061597, 0.07681, 0.069071, 0.06601, 0.058014, 0.061437, 0.059927, 0.06617, 0.065688, 0.070918, 0.071571]"
O=C(N(c1c(C)cccc1)CC)/C=C/C,"[-0.704072, 0.55643, -0.196849, 0.118374, 0.087554, -0.364865, -0.157503, -0.100019, -0.104983, -0.168214, 0.034824, -0.354168, -0.307462, 0.055841, -0.341114, 0.121146, 0.125577, 0.121313, 0.115147, 0.110166, 0.11257, 0.125344, 0.063712, 0.083522, 0.122912, 0.117591, 0.108833, 0.148144, 0.101368, 0.122834, 0.125274, 0.120773]"
Clc1c(C2=N[C@H](O)C(=O)Nc3c2cc(Cl)cc3)cccc1,"[-0.118454, 0.118222, -0.043384, 0.249628, -0.458613, 0.247458, -0.625989, 0.522291, -0.631069, -0.407806, 0.208628, -0.065272, -0.169573, 0.147585, -0.133586, -0.124738, -0.158407, -0.107944, -0.094946, -0.070234, -0.157034, 0.102859, 0.444579, 0.390769, 0.133666, 0.145428, 0.150486, 0.130059, 0.116979, 0.120658, 0.137753]"
s1nc(OC[C@@H](O)C[NH2+]C(C)(C)C)c(N2CCOCC2)n1,"[0.281871, -0.506582, 0.345833, -0.206825, -0.032701, 0.200457, -0.610565, -0.068687, -0.272919, 0.395831, -0.436832, -0.430787, -0.430419, 0.237491, -0.135281, -0.081018, 0.048138, -0.358541, 0.053136, -0.058563, -0.518828, 0.108719, 0.11244, 0.069359, 0.423163, 0.124913, 0.121162, 0.368423, 0.35316, 0.139281, 0.142121, 0.133394, 0.134341, 0.135974, 0.133892, 0.130083, 0.139528, 0.140937, 0.114537, 0.083675, 0.086773, 0.063043, 0.062371, 0.085552, 0.078954, 0.099995]"
O=c1oc2c(OC)c3occc3cc2cc1,"[-0.659091, 0.639847, -0.25205, 0.139134, 0.071317, -0.197773, -0.127848, 0.103195, -0.160292, 0.05587, -0.24831, 0.024959, -0.178619, -0.026013, 0.005889, -0.300469, 0.108416, 0.109391, 0.110498, 0.145654, 0.167655, 0.142776, 0.154331, 0.171534]"
[O-]C(=O)c1ccc(-n2nc(-c3c(O)cccc3)nc2-c2c(O)cccc2)cc1,"[-0.828695, 0.701439, -0.827747, -0.062906, -0.080585, -0.160627, 0.153512, 0.089565, -0.419664, 0.339411, -0.119064, 0.319946, -0.54228, -0.252576, -0.059211, -0.145305, -0.094992, -0.557394, 0.291869, -0.133539, 0.315253, -0.523568, -0.245486, -0.055924, -0.142124, -0.093069, -0.158699, -0.079089, 0.118319, 0.128607, 0.462522, 0.144744, 0.110439, 0.111586, 0.105241, 0.459244, 0.145944, 0.112637, 0.111499, 0.119452, 0.124585, 0.116727]"
O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@]4(C)[C@](O)(C#CC)CC[C@H]4[C@@H]3CC2)CC1,"[-0.649177, 0.542308, -0.344139, 0.167819, -0.042708, 0.036607, -0.035164, 0.057315, -0.13899, -0.202162, 0.165394, -0.16489, -0.220262, -0.223807, -0.194549, -0.123262, -0.200221, 0.087744, -0.366235, 0.365766, -0.630154, -0.273989, -0.020842, -0.287924, -0.210626, -0.153534, -0.04341, -0.042949, -0.146467, -0.175718, -0.129892, -0.258122, 0.13811, 0.072516, 0.104833, 0.115898, 0.109997, 0.088354, 0.104791, 0.109574, 0.089198, 0.106695, 0.116182, 0.106842, 0.078234, 0.087095, 0.11198, 0.110323, 0.10146, 0.430321, 0.136792, 0.136012, 0.137226, 0.096257, 0.090965, 0.081529, 0.079978, 0.058539, 0.070874, 0.087009, 0.078934, 0.10237, 0.097579, 0.089845, 0.096833, 0.110244, 0.12285]"
O(c1c(C)cccc1C)C[C@H]([NH3+])C,"[-0.286684, 0.111661, 0.06348, -0.35724, -0.165471, -0.1128, -0.169721, 0.067203, -0.357572, -0.006292, 0.213314, -0.490586, -0.400281, 0.115697, 0.117824, 0.122586, 0.111934, 0.105999, 0.112453, 0.117132, 0.114339, 0.123607, 0.079889, 0.081824, 0.085136, 0.396588, 0.414155, 0.410235, 0.126851, 0.127108, 0.127631]"
Oc1c(O)ccc(CC[NH3+])c1,"[-0.570892, 0.217688, 0.203258, -0.560932, -0.231518, -0.178694, 0.098286, -0.209365, 0.060889, -0.452177, -0.298157, 0.480759, 0.468047, 0.140353, 0.112077, 0.099661, 0.099753, 0.085815, 0.090341, 0.406313, 0.391613, 0.402379, 0.144502]"
FC(F)[C@]([NH3+])(C([O-])=O)CCC[NH3+],"[-0.212398, 0.379461, -0.219345, 0.034698, -0.463088, 0.650028, -0.762158, -0.743944, -0.19224, -0.175762, 0.055211, -0.467002, 0.085201, 0.396747, 0.406191, 0.397634, 0.114745, 0.109143, 0.106037, 0.095176, 0.093379, 0.095536, 0.402633, 0.408318, 0.405801]"
O=c1[nH]c(N)nc2n(COC(CO)CO)cnc12,"[-0.693073, 0.556334, -0.465836, 0.630848, -0.696157, -0.627099, 0.292628, -0.067231, 0.157575, -0.332908, 0.128321, 0.07165, -0.613852, 0.063272, -0.625101, 0.140602, -0.497481, -0.105062, 0.408516, 0.397089, 0.392438, 0.076283, 0.078844, 0.060884, 0.052206, 0.068231, 0.438999, 0.062034, 0.062805, 0.442979, 0.141261]"
[O-]C(=O)C[N@H+]1CC[N@@H+]([C@@H]([C@H](O)CO)CO)CC[N@H+](CC([O-])=O)CC[N@@H+](CC([O-])=O)CC1,"[-0.724513, 0.699716, -0.813399, -0.223893, 0.020535, -0.082525, -0.086532, -0.030407, -0.017867, 0.152415, -0.609459, 0.045632, -0.535325, 0.068777, -0.559473, -0.089769, -0.081495, 0.035385, -0.214865, 0.71033, -0.743053, -0.814124, -0.088002, -0.078406, 0.026218, -0.227573, 0.707213, -0.815984, -0.748345, -0.08526, -0.073438, 0.164139, 0.178761, 0.286728, 0.144665, 0.141514, 0.129639, 0.11762, 0.290826, 0.142145, 0.084969, 0.448974, 0.090865, 0.074007, 0.436563, 0.093136, 0.071226, 0.399624, 0.123563, 0.134085, 0.138995, 0.130005, 0.337233, 0.153235, 0.173517, 0.143169, 0.118921, 0.137176, 0.11864, 0.351495, 0.165236, 0.16526, 0.158342, 0.154938, 0.170129, 0.108147]"
Clc1ccc([C@H]([N@H+]2CC[N@@H+](CCOCCO)CC2)c2ccccc2)cc1,"[-0.144192, 0.154921, -0.147354, -0.120608, 0.029747, 0.009618, -0.037198, -0.073429, -0.078497, -0.001045, -0.104712, 0.032971, -0.312205, 0.000992, 0.09371, -0.625915, -0.070648, -0.070809, 0.036471, -0.151383, -0.079205, -0.101135, -0.088363, -0.135423, -0.117152, -0.153658, 0.138609, 0.139101, 0.122916, 0.321848, 0.155135, 0.133697, 0.165929, 0.145705, 0.341685, 0.142669, 0.126742, 0.086775, 0.082798, 0.072458, 0.076652, 0.055116, 0.078126, 0.413969, 0.15127, 0.15149, 0.148095, 0.136056, 0.131453, 0.108696, 0.111152, 0.110634, 0.126028, 0.140945, 0.138751]"
O=C(c1ccccc1)[C@H]([NH+](CC)CC)C,"[-0.497015, 0.423874, -0.045315, -0.102938, -0.093767, -0.066614, -0.099149, -0.09063, 0.023647, -0.039699, 0.011742, -0.357546, 0.00543, -0.361728, -0.37895, 0.132735, 0.117251, 0.116792, 0.118587, 0.114824, 0.145021, 0.322885, 0.104713, 0.119697, 0.128938, 0.130137, 0.116668, 0.103324, 0.113173, 0.136815, 0.117134, 0.118542, 0.135223, 0.139694, 0.136505]"
[O-][N+](=O)O[C@H]1[C@H]2OC[C@H](O[N+]([O-])=O)[C@H]2OC1,"[-0.38567, 0.726581, -0.367796, -0.218069, 0.089574, 0.095419, -0.324368, -0.018177, 0.091047, -0.23294, 0.725826, -0.388242, -0.36888, 0.103106, -0.327475, 0.000338, 0.114026, 0.098093, 0.112333, 0.08247, 0.113187, 0.095472, 0.096304, 0.087842]"
O=C(OCC[NH+](C)C)[C@@H](c1ccccc1)C1(O)CCCC1,"[-0.573859, 0.631535, -0.285786, 0.034904, -0.077376, 0.085989, -0.245965, -0.252477, -0.250753, 0.09648, -0.145728, -0.084488, -0.107804, -0.092111, -0.144243, 0.366454, -0.655994, -0.221267, -0.107845, -0.114725, -0.234306, 0.094179, 0.090215, 0.127979, 0.126794, 0.347121, 0.143993, 0.144057, 0.148756, 0.152394, 0.142964, 0.144652, 0.114833, 0.106578, 0.105584, 0.108441, 0.106455, 0.115809, 0.432057, 0.081943, 0.091279, 0.067604, 0.066843, 0.06802, 0.072192, 0.086929, 0.091693]"
S1(=O)(=O)C(C)(C)[C@H](C([O-])=O)N2C(=O)C[C@@H]12,"[1.057548, -0.625644, -0.618949, 0.083989, -0.386703, -0.389615, -0.056516, 0.695586, -0.817269, -0.792229, -0.245709, 0.582654, -0.552666, -0.309973, -0.049824, 0.128923, 0.138905, 0.143479, 0.129238, 0.146956, 0.135883, 0.103526, 0.172349, 0.171936, 0.154126]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@](C(=O)CC)(C)[C@H](C)C[C@H]3[C@@H]1CC2,"[-0.664447, 0.514418, -0.319822, 0.154696, 0.120466, -0.371031, -0.032046, -0.269044, -0.09977, 0.247864, -0.572914, -0.258901, 0.137388, -0.3947, -0.020246, 0.487156, -0.565248, -0.222373, -0.29883, -0.36617, 0.035856, -0.357814, -0.196419, -0.043934, -0.025739, -0.143417, -0.180278, 0.134041, 0.121785, 0.12111, 0.115994, 0.117581, 0.13163, 0.065257, 0.021087, 0.421245, 0.091716, 0.090286, 0.122289, 0.118017, 0.114408, 0.104547, 0.105657, 0.10704, 0.117811, 0.110306, 0.110956, 0.116078, 0.118595, 0.049369, 0.109582, 0.099302, 0.111139, 0.088133, 0.081446, 0.062365, 0.061002, 0.086511, 0.082837, 0.096114, 0.100061]"
Clc1c([C@H]2C(C(=O)OCC)=C(COCC[NH3+])NC(C)=C2C(=O)OC)cccc1,"[-0.118865, 0.104964, 0.007585, 0.009197, -0.259101, 0.590034, -0.650823, -0.263553, 0.12274, -0.359371, 0.226006, -0.021028, -0.28736, 0.010594, 0.011492, -0.430579, -0.335903, 0.283239, -0.406752, -0.258218, 0.630495, -0.615929, -0.25893, -0.128792, -0.120499, -0.097871, -0.084979, -0.161074, 0.064288, 0.067317, 0.06741, 0.113621, 0.118013, 0.109462, 0.106915, 0.097855, 0.097506, 0.08221, 0.102855, 0.113071, 0.385028, 0.399851, 0.400032, 0.312264, 0.141018, 0.142559, 0.138109, 0.111245, 0.109575, 0.121843, 0.108693, 0.108443, 0.113414, 0.130684]"
FC1(F)Oc2c(ccc(C3(C(=O)Nc4nc(-c5cc(C([O-])=O)ccc5)c(C)cc4)CC3)c2)O1,"[-0.245221, 0.887499, -0.246446, -0.341724, 0.170224, 0.161721, -0.173796, -0.149207, 0.066846, -0.02419, 0.556163, -0.605243, -0.437729, 0.406163, -0.502605, 0.175754, 0.042922, -0.158075, -0.046388, 0.711797, -0.828784, -0.819618, -0.127405, -0.081334, -0.143744, 0.063923, -0.367752, -0.078661, -0.231748, -0.230513, -0.228703, -0.229898, -0.342669, 0.154079, 0.12674, 0.336481, 0.123179, 0.117185, 0.113104, 0.113714, 0.11738, 0.122401, 0.121711, 0.123712, 0.131496, 0.133065, 0.135333, 0.131036, 0.135033, 0.162794]"
Clc1c(Oc2c(O)cc(Cl)cc2)ccc(Cl)c1,"[-0.095661, 0.069725, 0.188221, -0.243963, 0.106541, 0.253123, -0.510437, -0.284651, 0.164778, -0.148026, -0.187882, -0.15755, -0.168615, -0.146812, 0.155246, -0.136524, -0.212366, 0.445618, 0.161875, 0.140431, 0.143842, 0.15483, 0.145756, 0.162499]"
s1c([C@@H]([C@@](O)(c2c(F)ccc(F)c2)Cn2ncnc2)C)nc(-c2ccc(C#N)cc2)c1,"[0.087394, 0.189186, -0.087422, 0.304021, -0.604002, -0.093785, 0.231649, -0.135965, -0.185146, -0.193716, 0.287488, -0.165318, -0.228878, -0.178453, 0.17589, -0.350467, 0.159555, -0.518807, 0.107706, -0.352126, -0.437265, 0.175979, 0.070084, -0.123944, -0.100585, 0.02428, 0.325896, -0.527927, -0.100465, -0.123261, -0.257386, 0.10926, 0.413186, 0.153494, 0.15467, 0.135449, 0.134773, 0.119227, 0.145621, 0.168644, 0.114547, 0.119249, 0.128378, 0.123663, 0.141546, 0.139568, 0.132146, 0.192369]"
[O-]C(=O)[C@H](NC(=O)[C@@H]1CC[C@H](C(C)C)CC1)Cc1ccccc1,"[-0.807815, 0.689603, -0.814717, 0.041031, -0.414729, 0.569227, -0.686215, -0.102806, -0.134723, -0.154164, -0.004171, 0.088222, -0.362347, -0.363846, -0.153396, -0.132176, -0.205428, 0.113522, -0.164238, -0.096453, -0.123651, -0.096643, -0.158052, 0.068916, 0.329043, 0.087199, 0.072422, 0.065368, 0.073771, 0.071597, 0.049792, 0.041848, 0.101867, 0.096881, 0.100039, 0.102788, 0.096872, 0.100268, 0.070096, 0.072636, 0.076251, 0.074964, 0.097272, 0.099524, 0.110266, 0.102204, 0.105984, 0.105551, 0.100547]"
O=c1[nH]c(C)c(-c2ccncc2)cc1C#N,"[-0.517283, 0.503108, -0.361042, 0.289529, -0.411029, -0.112624, 0.117593, -0.191389, 0.104214, -0.300117, 0.100942, -0.194421, -0.059185, -0.105557, 0.265684, -0.37515, 0.318072, 0.135009, 0.142234, 0.136089, 0.112559, 0.079667, 0.083305, 0.114114, 0.125677]"
Brc1c2nccnc2ccc1NC1=NCCN1,"[-0.089815, -0.07707, 0.14067, -0.353252, 0.07974, 0.070145, -0.367252, 0.169898, -0.137003, -0.14461, 0.229471, -0.396314, 0.539022, -0.628644, 0.018143, 0.013506, -0.495415, 0.118256, 0.109342, 0.132705, 0.116143, 0.33522, 0.070959, 0.068841, 0.059585, 0.071899, 0.345829]"
SC[C@H](NC(=O)C)C([O-])=O,"[-0.31776, -0.141584, 0.039157, -0.430441, 0.662737, -0.710186, -0.492954, 0.684439, -0.779984, -0.815922, 0.19309, 0.120433, 0.110528, 0.094918, 0.313681, 0.155936, 0.154875, 0.159036]"
O=C1NC(=O)C(CC=C)(CC(C)C)C(=O)N1,"[-0.659418, 0.753705, -0.499809, 0.592238, -0.552012, -0.108143, -0.157545, -0.012914, -0.33295, -0.183894, 0.127521, -0.36522, -0.36537, 0.594951, -0.560497, -0.502545, 0.405906, 0.107838, 0.111398, 0.087701, 0.139337, 0.133071, 0.096558, 0.09306, 0.041084, 0.101636, 0.102636, 0.090791, 0.09935, 0.105403, 0.104357, 0.411777]"
O(C(c1ccccc1)c1ccccc1)CC[NH+](C)C,"[-0.308721, 0.114663, 0.043955, -0.142758, -0.095753, -0.114438, -0.091834, -0.151776, 0.035206, -0.131574, -0.091078, -0.109165, -0.09424, -0.150105, 0.026473, -0.073583, 0.072858, -0.242604, -0.24491, 0.062503, 0.108716, 0.10827, 0.106373, 0.106944, 0.110958, 0.10856, 0.10533, 0.106047, 0.108032, 0.113601, 0.068135, 0.082394, 0.124076, 0.120536, 0.339736, 0.143697, 0.153475, 0.139866, 0.141158, 0.149346, 0.14163]"
O=C(OCC(=O)c1ccccc1)CCC/C=C1\C[C@H]2[C@H](/C=C/[C@H](O)[C@H](CC#CC)C)[C@@H](O)C[C@@H]2C1,"[-0.629744, 0.656907, -0.2573, -0.086125, 0.465162, -0.508305, -0.042564, -0.120372, -0.086831, -0.09203, -0.089565, -0.121924, -0.28857, -0.109594, -0.107076, -0.216437, 0.085254, -0.202403, -0.027628, -0.058291, -0.122624, -0.194744, 0.224699, -0.635063, 0.009215, -0.103098, -0.169073, -0.109182, -0.276008, -0.359044, 0.260162, -0.658891, -0.251649, 0.016363, -0.212582, 0.137219, 0.148225, 0.123216, 0.114818, 0.114719, 0.115643, 0.126972, 0.134572, 0.125332, 0.077363, 0.076886, 0.076916, 0.078846, 0.098868, 0.093981, 0.086496, 0.065007, 0.080091, 0.103854, 0.106478, 0.052698, 0.417604, 0.064532, 0.10117, 0.097586, 0.133958, 0.133879, 0.134103, 0.110034, 0.114738, 0.109354, 0.018098, 0.430477, 0.093313, 0.090543, 0.057896, 0.085873, 0.087593]"
O=C1N(CC)C[C@@H](CC[NH+]2CCOCC2)C1(c1ccccc1)c1ccccc1,"[-0.658406, 0.477341, -0.13574, 0.038149, -0.356558, -0.072251, -0.010579, -0.202048, -0.045948, -0.003975, -0.093136, 0.041811, -0.353805, 0.041701, -0.088554, -0.071336, 0.06226, -0.140912, -0.088365, -0.103669, -0.088238, -0.135946, 0.070267, -0.149033, -0.094848, -0.107993, -0.092955, -0.140828, 0.074989, 0.082089, 0.113607, 0.121688, 0.111432, 0.088367, 0.092863, 0.079262, 0.107927, 0.08411, 0.119753, 0.12151, 0.34262, 0.138896, 0.135149, 0.100687, 0.07108, 0.072024, 0.096433, 0.143839, 0.134824, 0.101993, 0.105878, 0.106897, 0.106546, 0.10858, 0.10579, 0.107489, 0.105604, 0.107132, 0.114538]"
Clc1nc(CCCC)n(Cc2ccc(-c3c(-c4[n-]nnn4)cccc3)cc2)c1CO,"[-0.102716, 0.144371, -0.579986, 0.318766, -0.218404, -0.106026, -0.076832, -0.325544, -0.053782, -0.065679, 0.067754, -0.140161, -0.129692, 0.060213, 0.037929, -0.027472, 0.300965, -0.42492, -0.247952, -0.252312, -0.418991, -0.118276, -0.099528, -0.086919, -0.138289, -0.127768, -0.134154, -0.022274, 0.101394, -0.611301, 0.109392, 0.107475, 0.070365, 0.071247, 0.066834, 0.066689, 0.098825, 0.097932, 0.095431, 0.112328, 0.096067, 0.116987, 0.113235, 0.118373, 0.111983, 0.111645, 0.116115, 0.113873, 0.112593, 0.06846, 0.068304, 0.433432]"
O=C(O[C@@]1(C(=O)C)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)CC4)CC3)CC2)CC1)CCCCC,"[-0.585926, 0.657714, -0.31039, 0.130659, 0.500557, -0.555761, -0.476648, 0.106766, -0.387912, -0.047735, -0.035564, -0.048406, 0.102417, -0.383388, 0.185321, -0.348046, 0.546287, -0.646472, -0.258858, -0.164466, -0.178458, -0.147921, -0.147175, -0.174419, -0.150401, -0.213227, -0.294035, -0.110395, -0.125688, -0.073114, -0.327327, 0.157897, 0.170451, 0.151046, 0.125717, 0.121154, 0.121998, 0.066304, 0.062244, 0.059283, 0.117574, 0.115462, 0.122423, 0.133303, 0.11244, 0.12461, 0.083896, 0.089367, 0.095367, 0.105652, 0.080476, 0.084221, 0.075704, 0.080501, 0.077747, 0.083349, 0.081703, 0.084217, 0.10914, 0.098725, 0.138214, 0.137224, 0.073969, 0.069934, 0.069782, 0.070227, 0.062644, 0.061933, 0.096136, 0.09433, 0.095644]"
O[C@H](c1ccccc1)[C@@H]([NH2+]C)C,"[-0.590692, 0.153644, 0.027525, -0.148664, -0.094692, -0.10786, -0.098974, -0.132415, 0.132524, -0.163994, -0.200597, -0.389054, 0.434664, 0.059534, 0.114587, 0.106763, 0.106424, 0.109, 0.106292, 0.093306, 0.358284, 0.34511, 0.130837, 0.13481, 0.134931, 0.123791, 0.12868, 0.126238]"
Cl[C@@H]([C@@H](NC(=O)[C@H]1[N@@H+](C)C[C@H](CCC)C1)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)C,"[-0.223632, 0.127805, 0.074574, -0.417729, 0.537649, -0.63307, 0.002434, 0.024249, -0.240359, -0.070226, 0.021624, -0.157667, -0.070694, -0.33176, -0.219247, 0.088535, -0.294656, 0.118128, -0.195793, -0.334436, 0.122607, -0.59567, 0.123501, -0.600115, 0.13239, -0.587911, -0.376369, 0.09533, 0.078566, 0.336933, 0.157219, 0.347728, 0.131421, 0.142948, 0.140297, 0.118963, 0.116864, 0.065406, 0.075209, 0.079232, 0.064767, 0.064116, 0.096253, 0.099696, 0.100256, 0.124572, 0.095761, 0.082218, 0.097092, 0.134641, 0.152003, 0.128808, 0.066018, 0.453237, 0.050439, 0.426549, 0.06685, 0.411372, 0.130588, 0.115783, 0.128703]"
O1c2c(O)ccc3c2[C@@]24[C@@H]1[C@@H](O)C=C[C@H]2[C@H]([N@@H+](C)CC4)C3,"[-0.267869, 0.087081, 0.217178, -0.53974, -0.21464, -0.162914, 0.064889, -0.117824, 0.060468, 0.086701, 0.215666, -0.63579, -0.18364, -0.115452, -0.063947, 0.094288, 0.002528, -0.250803, -0.027604, -0.211173, -0.223731, 0.450556, 0.130241, 0.117642, 0.081736, 0.072352, 0.414319, 0.117043, 0.113661, 0.106824, 0.107437, 0.33788, 0.143672, 0.153694, 0.14299, 0.108042, 0.123019, 0.115137, 0.110529, 0.120842, 0.118714]"
S(C[C@H]([NH3+])C([O-])=O)CCCC/C=C(\NC(=O)[C@@H]1C(C)(C)C1)C([O-])=O,"[-0.203577, -0.189422, 0.067137, -0.455066, 0.675589, -0.801165, -0.775517, -0.131958, -0.130095, -0.117484, -0.114463, -0.128141, 0.041669, -0.388944, 0.602347, -0.728056, -0.233149, 0.243907, -0.377658, -0.380693, -0.282, 0.664447, -0.804725, -0.814995, 0.130039, 0.125753, 0.105101, 0.396815, 0.39352, 0.401282, 0.115144, 0.104172, 0.08127, 0.07606, 0.077544, 0.075598, 0.090852, 0.077676, 0.11444, 0.341859, 0.133003, 0.108653, 0.115575, 0.112185, 0.107663, 0.118565, 0.116382, 0.114909, 0.127953]"
O=C(O[C@@H]1[C@]2(C)[C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC1)CCCCCCCCC,"[-0.649702, 0.665612, -0.290816, 0.161742, 0.097143, -0.375795, -0.043622, -0.037622, -0.024941, -0.066086, 0.198753, -0.347176, 0.5422, -0.646016, -0.262303, -0.13594, -0.179753, -0.146738, -0.152465, -0.176746, -0.15871, -0.191489, -0.293415, -0.099215, -0.122741, -0.125447, -0.130577, -0.123811, -0.132429, -0.071522, -0.327167, 0.050772, 0.113424, 0.113005, 0.108111, 0.060135, 0.064689, 0.059079, 0.088702, 0.134348, 0.110198, 0.125217, 0.083783, 0.086116, 0.105635, 0.093628, 0.081943, 0.078618, 0.075898, 0.075417, 0.075809, 0.078342, 0.077814, 0.077403, 0.086252, 0.089904, 0.121577, 0.12258, 0.069456, 0.077903, 0.071967, 0.071416, 0.065707, 0.063495, 0.06533, 0.063069, 0.066794, 0.063847, 0.062493, 0.065365, 0.05524, 0.059476, 0.094541, 0.096471, 0.095823]"
O=C(OC)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](O)(CCCC)C,"[-0.628596, 0.666083, -0.271677, -0.12757, -0.296012, -0.102586, -0.122502, -0.122311, -0.131377, -0.13243, -0.123887, 0.546178, -0.566051, -0.363515, 0.273181, -0.658567, -0.052931, -0.139652, -0.091844, -0.234441, 0.402424, -0.674574, -0.226252, -0.11601, -0.070266, -0.327027, -0.419132, 0.10785, 0.120719, 0.10707, 0.131989, 0.124155, 0.066924, 0.074193, 0.072605, 0.071054, 0.068113, 0.065298, 0.066306, 0.069367, 0.076208, 0.082875, 0.100275, 0.142901, 0.146754, 0.029725, 0.43816, 0.078506, 0.104056, 0.097226, 0.092434, 0.08602, 0.429507, 0.086092, 0.080856, 0.070489, 0.060372, 0.061096, 0.057177, 0.097796, 0.094353, 0.097797, 0.119774, 0.118668, 0.116585]"
O=C(O[C@H]1[C@H]2CC[N@@+](C)(C1)CC2)C(O)(c1ccccc1)c1ccccc1,"[-0.565547, 0.562172, -0.278369, 0.163776, -0.047014, -0.165193, -0.064048, 0.194745, -0.287856, -0.13127, -0.062158, -0.166225, 0.159222, -0.590993, 0.015304, -0.129943, -0.094535, -0.100239, -0.092546, -0.130946, 0.007268, -0.129971, -0.089358, -0.09892, -0.089132, -0.126736, 0.086781, 0.090501, 0.104801, 0.085219, 0.122455, 0.119976, 0.151081, 0.153852, 0.153425, 0.142522, 0.150193, 0.123511, 0.119279, 0.101008, 0.104473, 0.437989, 0.113573, 0.109268, 0.10685, 0.109685, 0.10675, 0.110882, 0.111047, 0.107446, 0.110725, 0.105222]"
F[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)OC(C)(C)O[C@@H]4C[C@H]3[C@@H]2C1,"[-0.217114, 0.211518, 0.08089, -0.314773, 0.544144, -0.623931, -0.253836, -0.167754, 0.129753, -0.392278, -0.136756, 0.248677, -0.590901, -0.260058, 0.110287, -0.389842, 0.075883, 0.401278, -0.484618, -0.024529, -0.59031, -0.366146, 0.56307, -0.46933, -0.477992, -0.396096, 0.14391, -0.232059, -0.042415, -0.02409, -0.239048, 0.07576, 0.135891, 0.113833, 0.127219, 0.097783, 0.086186, 0.111817, 0.123341, 0.120335, 0.078353, 0.046169, 0.380178, 0.089782, 0.09523, 0.125918, 0.124583, 0.131898, 0.123458, 0.111171, 0.423836, 0.142387, 0.137053, 0.139741, 0.14024, 0.137116, 0.140501, 0.072143, 0.106102, 0.102424, 0.058391, 0.073027, 0.104944, 0.107655]"
[O-]C(=O)c1c(O)ccc(N)c1,"[-0.760747, 0.693038, -0.803448, -0.199521, 0.300922, -0.592803, -0.220924, -0.180356, 0.258216, -0.740347, -0.206167, 0.390898, 0.129212, 0.127949, 0.342658, 0.340858, 0.120561]"
FC(F)(F)COc1c(C(=O)NC[C@@H]2[NH2+]CCCC2)cc(OCC(F)(F)F)cc1,"[-0.259399, 0.772479, -0.250903, -0.252829, -0.171461, -0.221222, 0.235285, -0.142098, 0.561249, -0.615477, -0.391099, -0.039256, 0.143494, -0.245665, 0.006344, -0.158752, -0.120057, -0.190761, -0.196182, 0.222309, -0.26153, -0.170991, 0.760245, -0.253561, -0.256983, -0.257817, -0.165967, -0.199667, 0.158048, 0.154107, 0.34215, 0.105681, 0.114002, 0.087935, 0.309583, 0.360951, 0.099129, 0.09817, 0.082846, 0.09518, 0.082689, 0.079144, 0.098146, 0.093588, 0.142916, 0.155455, 0.156189, 0.150188, 0.154173]"
O=C(N1c2c(cccc2)C=Cc2c1cccc2)N,"[-0.762861, 0.72715, -0.285602, 0.142218, 0.036673, -0.129382, -0.097901, -0.084185, -0.173595, -0.134351, -0.130215, 0.031464, 0.146416, -0.172212, -0.084646, -0.103765, -0.132235, -0.74041, 0.11548, 0.110103, 0.113872, 0.1319, 0.114048, 0.116031, 0.132947, 0.109892, 0.112498, 0.116733, 0.399134, 0.3748]"
S=c1[nH]c(=O)cc(CCC)[nH]1,"[-0.717846, 0.488835, -0.388722, 0.631241, -0.659371, -0.411125, 0.341557, -0.215095, -0.062883, -0.327999, -0.335972, 0.394712, 0.17311, 0.125615, 0.126484, 0.072985, 0.072916, 0.102137, 0.104463, 0.10177, 0.383189]"
O=c1n(Cc2nc3c(c(C)n2)cccc3)c(=O)c2n(CC#CC)c(N3C[C@H]([NH3+])CCC3)nc2n1C,"[-0.638012, 0.59616, -0.246618, -0.102563, 0.40721, -0.514822, 0.247277, -0.077733, 0.364099, -0.419573, -0.456777, -0.107998, -0.097026, -0.053746, -0.174642, 0.500473, -0.607129, -0.177544, -0.041259, 0.041175, -0.211136, -0.009879, -0.296944, 0.400924, -0.223457, -0.090754, 0.181208, -0.466927, -0.194406, -0.140599, -0.022199, -0.564959, 0.289268, -0.112059, -0.200893, 0.129198, 0.125273, 0.139064, 0.145938, 0.145829, 0.120759, 0.119914, 0.120417, 0.124592, 0.124421, 0.12454, 0.140328, 0.14322, 0.142615, 0.109931, 0.082848, 0.08485, 0.399106, 0.402051, 0.394209, 0.096283, 0.098995, 0.084533, 0.094833, 0.0731, 0.072283, 0.125407, 0.124105, 0.133213]"
O=C(O[C@@H]1C[N+](C)(C)CCC1)C(O)(c1ccccc1)c1ccccc1,"[-0.554675, 0.555973, -0.293939, 0.205486, -0.148905, 0.240286, -0.283766, -0.280918, -0.077735, -0.137845, -0.201039, 0.155925, -0.569485, 0.009403, -0.121082, -0.092881, -0.104744, -0.086535, -0.136192, 0.023541, -0.136551, -0.090474, -0.100558, -0.095117, -0.127132, 0.076259, 0.137869, 0.142573, 0.154809, 0.14826, 0.156122, 0.150621, 0.158586, 0.154467, 0.122078, 0.129296, 0.105265, 0.087526, 0.105566, 0.104056, 0.423908, 0.111033, 0.110427, 0.108883, 0.110776, 0.113658, 0.103996, 0.107376, 0.105484, 0.10865, 0.111415]"
[NH2+]([C@H]1c2c(cccc2)CC1)CC#C,"[-0.215535, 0.11098, -0.023133, 0.079176, -0.153976, -0.092459, -0.106155, -0.142277, -0.16004, -0.179783, 0.01078, -0.010564, -0.362996, 0.351079, 0.362639, 0.100817, 0.114671, 0.105819, 0.106191, 0.128513, 0.093762, 0.092291, 0.108853, 0.09471, 0.149726, 0.154601, 0.282309]"
Fc1c(-c2ccccc2)ccc([C@@H](C([O-])=O)C)c1,"[-0.15921, 0.25678, -0.072778, 0.076274, -0.144583, -0.097479, -0.10962, -0.096371, -0.144612, -0.109496, -0.183158, 0.127894, -0.106911, 0.716588, -0.861667, -0.803336, -0.33503, -0.276867, 0.111048, 0.107817, 0.107018, 0.108154, 0.110008, 0.116619, 0.115663, 0.083545, 0.108498, 0.106684, 0.109899, 0.138632]"
[O-]C(=O)c1oc2c(c(OCC(O)COc3c4c(oc(C([O-])=O)cc4=O)ccc3)ccc2)c(=O)c1,"[-0.770668, 0.672508, -0.771496, 0.19222, -0.162118, 0.271652, -0.237456, 0.27238, -0.308199, 0.005891, 0.196039, -0.650302, -0.024642, -0.239799, 0.282943, -0.246657, 0.276587, -0.161061, 0.198112, 0.672995, -0.770172, -0.771164, -0.375262, 0.489658, -0.569538, -0.243086, -0.013503, -0.249004, -0.226255, -0.015053, -0.224247, 0.487096, -0.601593, -0.37139, 0.08227, 0.095472, 0.047121, 0.361616, 0.090404, 0.097197, 0.180174, 0.152761, 0.126156, 0.14953, 0.147012, 0.122108, 0.154167, 0.178593]"
S(=O)(=O)(N1CC[NH+](CC)CC1)c1cc(-c2nn3c(CCC)nc(C)c3c(O)n2)c(OCC)cc1,"[1.13766, -0.620575, -0.610178, -0.326264, -0.04313, -0.076595, -0.011009, 0.013542, -0.360089, -0.076043, -0.041343, -0.162667, -0.068771, -0.093459, 0.360208, -0.33461, 0.126642, 0.292605, -0.211592, -0.054625, -0.324435, -0.555466, 0.255819, -0.390806, -0.158154, 0.513107, -0.487905, -0.555014, 0.278587, -0.224636, 0.107371, -0.359532, -0.227793, -0.028586, 0.113476, 0.11665, 0.133514, 0.122781, 0.331699, 0.105961, 0.111354, 0.117665, 0.13119, 0.125622, 0.134092, 0.120151, 0.113487, 0.110985, 0.116603, 0.102654, 0.108833, 0.063111, 0.06947, 0.101693, 0.102366, 0.101253, 0.134168, 0.131203, 0.133274, 0.475179, 0.074188, 0.07855, 0.11769, 0.115263, 0.117796, 0.15337, 0.132444]"
O=C(c1ccc(OC)cc1)CC(=O)c1ccc(C(C)(C)C)cc1,"[-0.580851, 0.509494, -0.092872, -0.05546, -0.239396, 0.292796, -0.226022, -0.136664, -0.222391, -0.078325, -0.401027, 0.515911, -0.555463, -0.072041, -0.086003, -0.140663, 0.084415, 0.222588, -0.384823, -0.38509, -0.378536, -0.150072, -0.091913, 0.117408, 0.141558, 0.108401, 0.108252, 0.117128, 0.142112, 0.132055, 0.172934, 0.150366, 0.108352, 0.117317, 0.108597, 0.110885, 0.114405, 0.115321, 0.109491, 0.109307, 0.107156, 0.109483, 0.11264, 0.116813, 0.122429]"
FC(F)(F)c1c([N+]([O-])=O)ccc(NC(=O)C(C)C)c1,"[-0.252141, 0.766723, -0.245855, -0.247091, -0.129822, 0.029296, 0.586153, -0.433814, -0.409852, -0.079668, -0.169076, 0.299845, -0.419158, 0.576642, -0.576754, -0.01713, -0.352226, -0.351833, -0.183725, 0.153103, 0.140792, 0.364891, 0.092976, 0.113611, 0.120132, 0.116014, 0.106015, 0.107792, 0.116618, 0.177543]"
O1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,"[-0.40995, 0.352185, -0.625259, 0.082344, -0.602532, 0.123142, -0.606929, 0.133447, -0.620393, 0.095377, 0.085014, -0.631935, 0.03355, 0.458821, 0.068525, 0.434444, 0.057275, 0.431445, 0.058484, 0.434024, 0.069545, 0.080702, 0.057748, 0.440925]"
S=C(SSC(=S)N(CC)CC)N(CC)CC,"[-0.59985, 0.205257, -0.021652, -0.020109, 0.217104, -0.573857, 0.010125, 0.008483, -0.35173, 0.018102, -0.352222, 0.001734, -0.002074, -0.355114, 0.021746, -0.350089, 0.073446, 0.101463, 0.117949, 0.10734, 0.126532, 0.095446, 0.086585, 0.115728, 0.112389, 0.128062, 0.103132, 0.093429, 0.114272, 0.128131, 0.119217, 0.076742, 0.092156, 0.110452, 0.1142, 0.127473]"
O=C(N)c1c(O)ccc([C@H](O)C[NH2+][C@@H](CCc2ccccc2)C)c1,"[-0.673201, 0.617794, -0.679945, -0.206279, 0.340818, -0.546605, -0.21944, -0.094588, -0.018997, 0.196795, -0.621493, -0.095338, -0.217645, 0.193223, -0.188604, -0.167662, 0.108484, -0.166635, -0.096836, -0.117907, -0.100126, -0.164048, -0.394288, -0.125406, 0.388822, 0.396637, 0.405631, 0.137248, 0.138448, 0.07733, 0.432006, 0.128959, 0.117033, 0.357822, 0.349953, 0.085425, 0.097233, 0.092025, 0.084607, 0.08894, 0.111357, 0.104985, 0.105078, 0.105922, 0.112433, 0.122358, 0.130735, 0.131429, 0.135515]"
Fc1c(F)cc(C[C@@H]([NH3+])CC(=O)N2Cc3nnc(C(F)(F)F)n3CC2)c(F)c1,"[-0.135244, 0.20263, 0.158568, -0.139994, -0.241922, -0.004463, -0.229946, 0.231338, -0.473676, -0.358921, 0.546901, -0.603875, -0.169584, -0.111139, 0.291213, -0.357618, -0.288607, 0.034495, 0.739397, -0.225466, -0.241273, -0.23592, -0.011402, -0.070458, -0.070882, 0.251887, -0.143705, -0.333975, 0.172793, 0.134319, 0.114819, 0.078135, 0.401592, 0.396768, 0.395708, 0.163216, 0.168056, 0.135289, 0.136736, 0.121563, 0.133055, 0.138258, 0.108275, 0.193057]"
FCCOCCOCCOc1ncc(/C=C/c2ccc(NC)cc2)cc1,"[-0.218876, 0.075106, 0.005744, -0.331962, 0.022725, 0.023581, -0.338466, 0.030616, 0.035415, -0.285876, 0.422853, -0.486912, 0.075347, 0.027458, -0.165391, -0.142202, 0.052463, -0.117711, -0.222703, 0.231688, -0.395923, -0.167466, -0.224634, -0.128006, -0.069293, -0.254639, 0.063641, 0.071706, 0.086784, 0.079488, 0.070481, 0.078211, 0.068732, 0.073082, 0.077742, 0.07692, 0.079556, 0.080407, 0.09363, 0.108012, 0.106799, 0.105966, 0.113605, 0.315907, 0.093226, 0.082262, 0.108956, 0.123874, 0.110984, 0.127107, 0.149985]"
[O-][N+](=O)c1c([C@H]2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OC)cccc1,"[-0.458509, 0.606821, -0.400409, 0.004842, 0.064278, -0.002106, -0.286298, 0.586716, -0.622074, -0.269913, 0.029489, 0.095206, -0.363275, -0.363614, 0.335415, -0.418088, -0.343657, 0.292051, -0.408873, -0.266351, 0.626265, -0.62692, -0.231233, -0.126762, -0.12992, -0.048919, -0.088658, -0.119615, 0.081247, 0.072052, 0.0701, 0.055599, 0.107331, 0.102393, 0.106494, 0.106249, 0.103061, 0.107875, 0.14107, 0.143024, 0.137385, 0.353906, 0.136026, 0.142092, 0.143757, 0.118466, 0.107911, 0.10649, 0.118121, 0.117346, 0.120618, 0.135496]"
S(C1=C(C([O-])=O)N2C(=O)[C@H]([C@H](O)C)[C@H]2[C@H]1C)[C@@H]1C[NH2+][C@H](C(=O)N(C)C)C1,"[-0.123569, -0.085759, 0.016002, 0.681372, -0.759496, -0.796213, -0.272984, 0.557034, -0.525859, -0.227273, 0.312902, -0.6557, -0.420125, 0.073731, 0.028731, -0.358196, 0.019196, -0.03157, -0.189724, 0.047716, 0.447287, -0.653049, -0.026362, -0.246525, -0.226433, -0.21301, 0.141199, 0.0318, 0.44924, 0.120646, 0.126068, 0.122718, 0.081127, 0.074163, 0.114113, 0.110257, 0.115283, 0.105686, 0.109302, 0.110528, 0.37379, 0.346481, 0.135416, 0.135859, 0.124661, 0.11536, 0.116461, 0.115717, 0.11848, 0.125185, 0.108334]"
O(c1c2c(ccc1)C[C@@H](O)[C@@H](O)C2)C[C@H](O)C[NH2+]C(C)(C)C,"[-0.290306, 0.197797, -0.046132, 0.079107, -0.171979, -0.079346, -0.22249, -0.248379, 0.198812, -0.673572, 0.197002, -0.625858, -0.233788, -0.015349, 0.189796, -0.604528, -0.062547, -0.26539, 0.39162, -0.426828, -0.429656, -0.425918, 0.112048, 0.109486, 0.135781, 0.101518, 0.113177, 0.044571, 0.45356, 0.06142, 0.416493, 0.104802, 0.10199, 0.089898, 0.088486, 0.054455, 0.423785, 0.124937, 0.118992, 0.361092, 0.344904, 0.133523, 0.133012, 0.133058, 0.139808, 0.128431, 0.137533, 0.137435, 0.136014, 0.127724]"
O=C(N(CC)CC)[C@@]1(c2ccccc2)[C@@H](C[NH3+])C1,"[-0.652621, 0.474159, -0.143901, 0.017052, -0.353533, 0.027201, -0.356606, -0.036023, 0.062611, -0.14256, -0.092299, -0.11089, -0.091986, -0.147875, -0.063653, 0.043276, -0.437586, -0.282212, 0.081544, 0.068993, 0.118296, 0.110157, 0.108881, 0.079789, 0.072302, 0.110659, 0.118256, 0.110325, 0.112496, 0.109209, 0.108016, 0.108341, 0.113759, 0.110948, 0.101205, 0.088427, 0.393018, 0.395601, 0.396018, 0.137182, 0.134026]"
O=C1NOC[C@H]1[NH3+],"[-0.622249, 0.505338, -0.27174, -0.192714, -0.022162, 0.056529, -0.478366, 0.392957, 0.120379, 0.106037, 0.153876, 0.414692, 0.425389, 0.412035]"
s1c(OC(=O)C)cc2c1CC[N@@H+]([C@H](c1c(F)cccc1)C(=O)C1CC1)C2,"[-0.007766, 0.199845, -0.270254, 0.725087, -0.554964, -0.514318, -0.299814, 0.031469, -0.029761, -0.16196, -0.029072, -0.02223, -0.059655, -0.089513, 0.266269, -0.151012, -0.224585, -0.051037, -0.107151, -0.106042, 0.455866, -0.494731, -0.146696, -0.19525, -0.194218, -0.06455, 0.164501, 0.170546, 0.184276, 0.161964, 0.124461, 0.112847, 0.137286, 0.114963, 0.316743, 0.159117, 0.155854, 0.121942, 0.119378, 0.131428, 0.132139, 0.129907, 0.118318, 0.125053, 0.131484, 0.152501, 0.131335]"
Clc1c(S(=O)(=O)N)cc(C([O-])=O)c(NCc2occc2)c1,"[-0.11228, 0.174366, -0.248526, 1.297265, -0.696986, -0.664421, -0.83244, -0.064348, -0.173156, 0.716992, -0.819804, -0.80715, 0.27805, -0.34179, -0.038324, 0.18013, -0.169127, 0.012496, -0.206652, -0.256212, -0.276449, 0.404327, 0.39393, 0.128927, 0.323953, 0.086295, 0.102827, 0.127908, 0.148684, 0.161524, 0.169992]"
Oc1c(C(C)C)ccc(C)c1,"[-0.556831, 0.280327, -0.062531, 0.109976, -0.362541, -0.361872, -0.128383, -0.225982, 0.17749, -0.370424, -0.325636, 0.456766, 0.047293, 0.10365, 0.105319, 0.10252, 0.104942, 0.103601, 0.102312, 0.103159, 0.108016, 0.115909, 0.116477, 0.117088, 0.139355]"
S[C@H](C([O-])=O)[C@@H](S)C([O-])=O,"[-0.288878, -0.10369, 0.687187, -0.82098, -0.804031, -0.083828, -0.263166, 0.69819, -0.827136, -0.798395, 0.197316, 0.106168, 0.117872, 0.18337]"
O=C(NCc1ccccc1)[C@H](NC(=O)C)COC,"[-0.656127, 0.533183, -0.387658, -0.00471, 0.07425, -0.148715, -0.09402, -0.110875, -0.097082, -0.156537, 0.000672, -0.424435, 0.67801, -0.744615, -0.492196, 0.014983, -0.260105, -0.134563, 0.355085, 0.087065, 0.087141, 0.105327, 0.107224, 0.107088, 0.107253, 0.111199, 0.118339, 0.330385, 0.167107, 0.151932, 0.152912, 0.063689, 0.07794, 0.089177, 0.087535, 0.104143]"
[O-]C(=O)C[N@@H+]1CC[N@@H+](CC([O-])=O)CC[N@H+](CC([O-])=O)CC[N@H+](CC([O-])=O)CC1,"[-0.806219, 0.717143, -0.762688, -0.21993, 0.028227, -0.0774, -0.069357, 0.012414, -0.212966, 0.70866, -0.724371, -0.825818, -0.08455, -0.078371, 0.027686, -0.220682, 0.670088, -0.680984, -0.706663, -0.072475, -0.080707, 0.022822, -0.213915, 0.711667, -0.750156, -0.811942, -0.083033, -0.089733, 0.160476, 0.172971, 0.343611, 0.131006, 0.114506, 0.085114, 0.153094, 0.272272, 0.15372, 0.15671, 0.142477, 0.1552, 0.053425, 0.172955, 0.355549, 0.169753, 0.153996, 0.118146, 0.149836, 0.163773, 0.132593, 0.32929, 0.165343, 0.149355, 0.085112, 0.143198, 0.152726, 0.137046]"
s1c(N)nc(/C(C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=CCS[C@H]23)=C/CC([O-])=O)c1,"[-0.007223, 0.418211, -0.65112, -0.56678, 0.208657, -0.139734, 0.582525, -0.637794, -0.392038, 0.012464, 0.503064, -0.533845, -0.173442, 0.016751, 0.68974, -0.805444, -0.804845, -0.19261, -0.115736, -0.14542, 0.039453, -0.023253, -0.289132, 0.750667, -0.813069, -0.86127, -0.310819, 0.388206, 0.394518, 0.291614, 0.128608, 0.13712, 0.112292, 0.140398, 0.110571, 0.105111, 0.126915, 0.129907, 0.176782]"
S1c2c(cccc2)N(C[C@H]([NH+](C)C)C)c2c1cccc2,"[-0.057387, -0.019839, 0.12857, -0.182143, -0.086666, -0.106162, -0.129386, -0.204157, -0.09659, 0.137657, 0.03869, -0.24504, -0.239241, -0.395116, 0.137068, -0.021631, -0.129527, -0.10998, -0.090846, -0.176521, 0.140582, 0.108322, 0.112975, 0.123827, 0.107164, 0.109079, 0.082725, 0.34106, 0.142085, 0.140476, 0.137484, 0.155089, 0.141446, 0.138912, 0.1293, 0.138738, 0.12293, 0.123413, 0.11242, 0.110146, 0.130072]"
Clc1cc2c(cc1)NC(=O)[C@H](O)N=C2c1ccccc1,"[-0.137103, 0.144153, -0.169781, -0.061756, 0.206746, -0.160621, -0.125201, -0.403442, 0.519318, -0.634576, 0.250468, -0.63205, -0.468938, 0.249307, 0.014203, -0.119588, -0.093062, -0.084098, -0.093619, -0.121421, 0.141028, 0.148936, 0.142658, 0.386086, 0.099057, 0.442624, 0.114273, 0.113083, 0.107941, 0.113427, 0.111948]"
O[C@H]1[C@H](O)[C@@H](O)C[N@@H+](CCO)[C@@H]1CO,"[-0.618932, 0.150384, 0.101438, -0.623063, 0.174615, -0.623524, -0.106948, -0.024605, -0.075426, 0.097975, -0.625443, 0.018617, 0.078117, -0.596052, 0.435968, 0.068809, 0.074637, 0.456088, 0.069877, 0.44736, 0.12127, 0.136212, 0.338674, 0.123501, 0.101701, 0.064854, 0.071338, 0.449864, 0.118783, 0.082202, 0.074469, 0.437241]"
O=C(O[C@]1(C(=O)COC(=O)CC)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC(=O)C=C4)CC3)[C@@H](O)C2)CC1)OCC,"[-0.613756, 0.784162, -0.339393, 0.171739, 0.397208, -0.462661, -0.069065, -0.296289, 0.657539, -0.594989, -0.240926, -0.304799, 0.10324, -0.391424, -0.055862, -0.020778, -0.129051, 0.114634, -0.3685, 0.15793, -0.332914, 0.522733, -0.653005, -0.256713, -0.0315, -0.176602, -0.140932, 0.242902, -0.596966, -0.267617, -0.148881, -0.212172, -0.33278, 0.129869, -0.362203, 0.134717, 0.146057, 0.127418, 0.135335, 0.102592, 0.112746, 0.107542, 0.130422, 0.127852, 0.129957, 0.065891, 0.062213, 0.082003, 0.123012, 0.124197, 0.120529, 0.140551, 0.13508, 0.114223, 0.105909, 0.108584, 0.084389, 0.075593, 0.050192, 0.381013, 0.100564, 0.097899, 0.08614, 0.08638, 0.099488, 0.114646, 0.070907, 0.074813, 0.118755, 0.121756, 0.118458]"
O=C(O[C@]1(C#C)[C@]2(C)[C@H]([C@H]3[C@@H]([C@@H]4C(=C[C@@H](OC(=O)C)CC4)CC3)CC2)CC1)C,"[-0.635597, 0.724237, -0.312852, 0.282136, -0.061114, -0.343008, 0.090763, -0.375512, -0.045441, -0.037777, -0.024912, -0.04309, 0.100351, -0.286398, 0.228914, -0.333386, 0.729939, -0.65146, -0.512954, -0.189027, -0.146586, -0.165509, -0.148792, -0.15257, -0.17225, -0.150762, -0.213872, -0.5077, 0.27379, 0.117233, 0.112607, 0.118079, 0.059138, 0.062425, 0.056958, 0.068643, 0.109687, 0.050372, 0.173049, 0.158988, 0.168624, 0.09256, 0.087814, 0.079972, 0.081142, 0.083811, 0.082877, 0.075595, 0.076257, 0.077392, 0.074148, 0.070963, 0.078451, 0.082587, 0.080006, 0.094735, 0.105769, 0.162652, 0.16246, 0.175444]"
s1c(NC(=O)c2c(OC(=O)C)cccc2)ncc1[N+]([O-])=O,"[0.066042, 0.379975, -0.391765, 0.603404, -0.540522, -0.16531, 0.257139, -0.314888, 0.734353, -0.607656, -0.516769, -0.198969, -0.049093, -0.101253, -0.0827, -0.413732, 0.09327, -0.078929, 0.614902, -0.441388, -0.45824, 0.368604, 0.177836, 0.16546, 0.187219, 0.157437, 0.124655, 0.124033, 0.138002, 0.168882]"
Fc1ccc([C@]2(CCC[NH+](C)C)OCc3c2ccc(C#N)c3)cc1,"[-0.174391, 0.292801, -0.223995, -0.107402, -0.005628, 0.232385, -0.21139, -0.146162, -0.042005, 0.07421, -0.241924, -0.245044, -0.336003, 0.029497, 0.049805, -0.001695, -0.119245, -0.103268, 0.030686, 0.325543, -0.523527, -0.147998, -0.093689, -0.229654, 0.144358, 0.126495, 0.103022, 0.09879, 0.095148, 0.078164, 0.110449, 0.116525, 0.336666, 0.144325, 0.140405, 0.144054, 0.141211, 0.137931, 0.145444, 0.079396, 0.089277, 0.140151, 0.140068, 0.149339, 0.110426, 0.14645]"
O(c1c(C)cccc1C)C[C@@H]([NH3+])C,"[-0.282802, 0.111719, 0.06685, -0.358573, -0.170309, -0.11055, -0.165312, 0.062389, -0.359174, -0.013784, 0.221389, -0.469556, -0.398406, 0.122837, 0.11774, 0.117954, 0.111254, 0.103609, 0.112445, 0.113899, 0.124008, 0.117817, 0.083099, 0.081994, 0.082435, 0.396761, 0.401022, 0.394973, 0.125705, 0.128993, 0.129571]"
O=C(N1CCN(c2nc(N)c3c(n2)cc(OC)c(OC)c3)CC1)[C@H]1Oc2c(cccc2)OC1,"[-0.661197, 0.473909, -0.132772, -0.043486, -0.035301, -0.185291, 0.500681, -0.634856, 0.481252, -0.641353, -0.150865, 0.277986, -0.628459, -0.328841, 0.194017, -0.196392, -0.130507, 0.128859, -0.286592, -0.124409, -0.201747, -0.031724, -0.062217, 0.036322, -0.271068, 0.149734, 0.142272, -0.201321, -0.113966, -0.10823, -0.196279, -0.252622, -0.007596, 0.092477, 0.105742, 0.091085, 0.079736, 0.375491, 0.381005, 0.138116, 0.108987, 0.108996, 0.116496, 0.091791, 0.095789, 0.10877, 0.15201, 0.091102, 0.074253, 0.092399, 0.118632, 0.109281, 0.139302, 0.11047, 0.106712, 0.136959, 0.120554, 0.0959]"
O1c2c(cc(CCC)c(COCCOCCOCCCC)c2)OC1,"[-0.286929, 0.15241, 0.161483, -0.260946, 0.064801, -0.163868, -0.06871, -0.329369, -0.013861, 0.033549, -0.316458, 0.029682, 0.022381, -0.332533, 0.024469, 0.024858, -0.334221, 0.065964, -0.161163, -0.070255, -0.324847, -0.250721, -0.282694, 0.226969, 0.135844, 0.080093, 0.082609, 0.068634, 0.066417, 0.100795, 0.100106, 0.097621, 0.058719, 0.071651, 0.076535, 0.064264, 0.063511, 0.066763, 0.061855, 0.066707, 0.062332, 0.076175, 0.051909, 0.05083, 0.077791, 0.079102, 0.063856, 0.05876, 0.096256, 0.097171, 0.098022, 0.1427, 0.08674, 0.08624]"
s1c(C(O)(C(=O)O[C@@H]2[C@@H]3CC[N@+](CCCOc4ccccc4)(C2)CC3)c2sccc2)ccc1,"[0.083149, -0.084324, 0.2034, -0.601165, 0.55884, -0.534587, -0.291835, 0.165374, -0.030214, -0.171618, -0.057894, 0.157049, -0.072452, -0.187749, 0.08254, -0.283633, 0.265394, -0.234956, -0.071501, -0.149544, -0.068567, -0.251634, -0.140579, -0.065356, -0.168244, -0.071375, 0.08409, -0.190329, -0.112594, -0.144802, -0.140445, -0.103327, -0.180865, 0.450672, 0.090283, 0.091781, 0.104021, 0.095309, 0.078548, 0.127612, 0.126227, 0.116438, 0.103745, 0.103037, 0.075793, 0.075535, 0.132251, 0.107662, 0.105111, 0.109879, 0.127552, 0.15513, 0.118315, 0.133508, 0.12292, 0.103951, 0.099251, 0.16534, 0.129363, 0.128538, 0.131977, 0.132215, 0.16779]"
O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](C[NH3+])C1,"[-0.652068, 0.47919, -0.161005, 0.032088, -0.354011, 0.022308, -0.356986, -0.037525, 0.062829, -0.140592, -0.089856, -0.108411, -0.089737, -0.146886, -0.065646, 0.041725, -0.44055, -0.279656, 0.078357, 0.072433, 0.110225, 0.110042, 0.118315, 0.071919, 0.079151, 0.111009, 0.111041, 0.120191, 0.109731, 0.108303, 0.104658, 0.105494, 0.113294, 0.112639, 0.086402, 0.102077, 0.396791, 0.39162, 0.401827, 0.134343, 0.134928]"
Fc1c(N2C[C@H](C)[NH2+]CC2)c(OC)c2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.136894, 0.212773, -0.006544, -0.156867, -0.106031, 0.185422, -0.394706, -0.241222, -0.017348, -0.067239, 0.101647, -0.209474, -0.136438, 0.057968, -0.020859, 0.068978, -0.249496, -0.2614, 0.043198, -0.273129, 0.738628, -0.823085, -0.821267, 0.411435, -0.666975, -0.088658, -0.235489, 0.102773, 0.088474, 0.088884, 0.128761, 0.131729, 0.128572, 0.36785, 0.384154, 0.11924, 0.120353, 0.115794, 0.078282, 0.101873, 0.095892, 0.116077, 0.107157, 0.122886, 0.129837, 0.129717, 0.139489, 0.147219, 0.148059]"
O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@@](CC)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.6473, 0.540902, -0.350133, 0.20651, -0.06582, -0.022362, -0.038728, -0.033916, 0.035759, -0.10365, -0.325199, 0.331902, -0.639983, -0.075664, -0.364013, -0.215563, -0.160307, -0.16604, -0.152163, -0.145362, -0.184462, -0.141034, -0.257701, 0.133743, 0.08806, 0.05786, 0.062649, 0.054337, 0.073167, 0.069795, 0.106014, 0.10076, 0.102877, 0.445417, 0.272408, 0.091852, 0.096154, 0.078763, 0.079934, 0.076686, 0.070164, 0.075633, 0.069561, 0.081259, 0.078628, 0.094524, 0.1071, 0.084535, 0.088372, 0.110045, 0.12403]"
[O-]C(=O)[C@@H]1CC[C@H](C[NH3+])CC1,"[-0.830916, 0.715936, -0.86526, -0.119502, -0.125935, -0.165085, -0.005545, 0.014141, -0.434804, -0.148172, -0.129568, 0.081509, 0.068882, 0.072064, 0.074637, 0.07512, 0.064956, 0.09059, 0.087485, 0.392587, 0.397032, 0.389364, 0.077093, 0.076417, 0.075147, 0.071826]"
O([C@H]1O[C@@H]([C@@H]([NH2+]C)C)CC[C@H]1[NH3+])[C@H]1[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(C)[C@@H]([NH2+]C)[C@@H]2O)[C@H]([NH3+])C[C@@H]1[NH3+],"[-0.345228, 0.294796, -0.381246, 0.123018, 0.112346, -0.162188, -0.215284, -0.422011, -0.218818, -0.195374, 0.097141, -0.438508, 0.065024, 0.130566, -0.479684, 0.052541, -0.344649, 0.298861, -0.325113, -0.026271, 0.302776, -0.540555, -0.462804, -0.032591, -0.145358, -0.208474, 0.09734, -0.457263, 0.131111, -0.437613, -0.270045, 0.138144, -0.436645, 0.086107, 0.086154, 0.062169, 0.325101, 0.322515, 0.188131, 0.16799, 0.153879, 0.186171, 0.127401, 0.158791, 0.143669, 0.093906, 0.150193, 0.160308, 0.114989, 0.351025, 0.365758, 0.379476, 0.096316, 0.07527, 0.3298, 0.073864, 0.065244, 0.123878, 0.098625, 0.427877, 0.155825, 0.15794, 0.136779, 0.076598, 0.320367, 0.326949, 0.176234, 0.146605, 0.139528, 0.122644, 0.349893, 0.117092, 0.372972, 0.382576, 0.384265, 0.14626, 0.124668, 0.084074, 0.371818, 0.369956, 0.324407]"
[N@H+]([C@H](Cc1ccccc1)C)(CC#C)C,"[-0.00066, 0.161945, -0.238665, 0.111745, -0.157552, -0.095085, -0.113601, -0.096064, -0.156602, -0.402028, -0.036805, -0.009146, -0.359002, -0.244882, 0.332068, 0.097839, 0.103633, 0.111883, 0.117018, 0.105943, 0.106222, 0.106752, 0.109507, 0.130072, 0.134916, 0.132824, 0.172312, 0.1531, 0.283735, 0.132716, 0.14637, 0.15949]"
[O-]C(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@](O)(CCCCC)C)[C@@H](O)C[C@@H]1O,"[-0.851887, 0.750735, -0.862018, -0.282559, -0.090679, -0.109613, -0.144753, -0.14747, -0.125673, -0.051526, -0.069564, -0.1019, -0.204441, 0.4084, -0.662834, -0.227366, -0.113067, -0.131029, -0.068873, -0.328307, -0.416515, 0.258107, -0.650204, -0.294729, 0.257891, -0.620043, 0.104822, 0.097051, 0.0699, 0.072495, 0.079915, 0.079262, 0.091386, 0.080025, 0.079053, 0.08135, 0.060556, 0.068852, 0.102847, 0.106843, 0.431742, 0.085549, 0.085669, 0.059431, 0.066833, 0.063935, 0.067801, 0.060445, 0.054717, 0.096246, 0.095716, 0.095135, 0.123197, 0.120204, 0.11983, 0.047167, 0.378476, 0.102706, 0.104508, 0.019291, 0.426958]"
s1nc(OC[C@H](O)C[NH2+]C(C)(C)C)c(N2CCOCC2)n1,"[0.281611, -0.491512, 0.340971, -0.204134, -0.01459, 0.185988, -0.59931, -0.063508, -0.264591, 0.393066, -0.43023, -0.427688, -0.427448, 0.242997, -0.142449, -0.067028, 0.042013, -0.350041, 0.045576, -0.083972, -0.508182, 0.108496, 0.100773, 0.072505, 0.419194, 0.123751, 0.127103, 0.360043, 0.348081, 0.137603, 0.139192, 0.129612, 0.138482, 0.129146, 0.137029, 0.132228, 0.134703, 0.13311, 0.099774, 0.080689, 0.064962, 0.089732, 0.063603, 0.088541, 0.104755, 0.079357]"
O=C(N1CCN(c2nc(N)c3c(n2)cc(OC)c(OC)c3)CC1)[C@H]1OCCC1,"[-0.638844, 0.462884, -0.16763, -0.044817, -0.047616, -0.215165, 0.49282, -0.619902, 0.474338, -0.651875, -0.136714, 0.261322, -0.626136, -0.319102, 0.198587, -0.211049, -0.125113, 0.135911, -0.187049, -0.133023, -0.240198, -0.046828, -0.057845, 0.075246, -0.358965, 0.076899, -0.146458, -0.174808, 0.098588, 0.086883, 0.087547, 0.087481, 0.379831, 0.389497, 0.141103, 0.101959, 0.100729, 0.095962, 0.102668, 0.101682, 0.112469, 0.143109, 0.085706, 0.087981, 0.088986, 0.107144, 0.087748, 0.070001, 0.044758, 0.087887, 0.088361, 0.095809, 0.097241]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@@H]12,"[-0.176486, 0.223687, -0.408569, -0.389886, -0.065783, 0.695269, -0.787724, -0.83225, -0.229332, 0.49543, -0.527585, 0.011831, -0.39904, 0.540931, -0.602426, 0.017288, -0.452, -0.011061, -0.112731, -0.237564, 0.346719, -0.562089, -0.22628, -0.116805, 0.051965, 0.130655, 0.121171, 0.131066, 0.118986, 0.130873, 0.135975, 0.111007, 0.131551, 0.268599, 0.155972, 0.395181, 0.405058, 0.404779, 0.128464, 0.144424, 0.465642, 0.135932, 0.128415, 0.110744]"
O=C(NCCCN(c1nc(N)c2c(n1)cc(OC)c(OC)c2)C)[C@@H]1OCCC1,"[-0.674926, 0.513823, -0.407161, 0.045642, -0.186791, -0.014737, -0.146265, 0.494249, -0.635506, 0.472522, -0.656232, -0.14238, 0.261886, -0.632588, -0.322473, 0.197969, -0.211953, -0.123377, 0.134695, -0.18988, -0.13276, -0.243855, -0.211788, 0.078586, -0.366293, 0.074296, -0.149472, -0.169865, 0.35424, 0.064229, 0.078153, 0.088088, 0.090899, 0.068934, 0.070267, 0.37807, 0.387555, 0.140643, 0.100427, 0.094533, 0.101133, 0.112372, 0.102073, 0.101641, 0.142891, 0.097611, 0.096078, 0.11361, 0.084979, 0.07155, 0.044149, 0.089371, 0.083807, 0.095459, 0.091872]"
FC(F)(/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)COc1ccccc1,"[-0.246435, 0.536459, -0.239121, -0.312978, -0.048835, -0.07219, 0.272834, -0.653534, -0.278091, 0.25094, -0.626942, -0.073065, -0.148592, -0.134379, -0.13119, -0.111716, -0.09656, -0.294678, 0.6718, -0.645585, -0.325668, 0.303882, -0.402502, -0.406956, -0.111096, -0.258777, 0.258553, -0.238583, -0.071238, -0.146662, -0.075788, -0.224763, 0.1534, 0.110323, 0.088083, 0.025083, 0.432855, 0.109447, 0.098337, 0.045687, 0.39431, 0.069374, 0.081054, 0.095248, 0.090294, 0.090294, 0.084042, 0.08447, 0.079738, 0.080479, 0.120965, 0.122292, 0.044144, 0.119789, 0.125903, 0.121546, 0.129388, 0.123611, 0.118205, 0.135508, 0.12291, 0.134645, 0.109857, 0.104434, 0.106104, 0.12964]"
s1c(N)nc(C(=[NH+]OC)C(=O)N[C@@H]2C(=O)N3C(C([O-])=O)=C(COC)CS[C@H]23)c1,"[0.095646, 0.406624, -0.644249, -0.528968, 0.145535, 0.116408, -0.02884, -0.046062, -0.192844, 0.519376, -0.560816, -0.377365, 0.020956, 0.493281, -0.504206, -0.161221, -0.025881, 0.685993, -0.796249, -0.788286, -0.039201, 0.03257, -0.293882, -0.133409, -0.165366, -0.144572, 0.041939, -0.221224, 0.394402, 0.393029, 0.398693, 0.134726, 0.134244, 0.14756, 0.337544, 0.144669, 0.066506, 0.076668, 0.105017, 0.088863, 0.088892, 0.122485, 0.139291, 0.118191, 0.20353]"
[P@](=O)(Oc1ccccc1)(N[C@H](C(=O)OC(C)C)C)CO[C@@H](Cn1c2ncnc(N)c2nc1)C,"[1.196679, -0.716892, -0.398393, 0.314856, -0.200284, -0.069691, -0.126661, -0.073197, -0.192719, -0.642634, 0.096904, 0.545073, -0.489056, -0.31761, 0.302623, -0.395335, -0.405546, -0.361564, -0.222346, -0.245446, 0.230695, -0.081399, -0.074161, 0.25941, -0.460711, 0.275853, -0.485687, 0.439639, -0.627152, -0.059466, -0.377337, 0.114334, -0.407004, 0.132546, 0.094645, 0.090704, 0.091052, 0.110468, 0.310809, 0.070509, 0.045674, 0.116014, 0.113635, 0.117914, 0.127081, 0.118829, 0.115764, 0.124375, 0.111178, 0.121611, 0.104325, 0.124333, 0.040449, 0.093337, 0.082511, 0.066628, 0.337469, 0.330145, 0.104832, 0.121338, 0.115391, 0.120657]"
O=C(O[C@@H]1C[C@H]2[N@H+](C)[C@H]([C@@H]3O[C@H]23)C1)[C@@H](c1ccccc1)CO,"[-0.593143, 0.628209, -0.322228, 0.229416, -0.273117, 0.096352, -0.020671, -0.236501, 0.081403, 0.053904, -0.325136, 0.043337, -0.25308, -0.220317, 0.082066, -0.146241, -0.08853, -0.100815, -0.090512, -0.146069, 0.112903, -0.609783, 0.073044, 0.133463, 0.137585, 0.12178, 0.342636, 0.138369, 0.138576, 0.135968, 0.121707, 0.128568, 0.13771, 0.129069, 0.132134, 0.120862, 0.111187, 0.110898, 0.106426, 0.110575, 0.115536, 0.0841, 0.051682, 0.416676]"
FC(F)(F)[C@@H](F)OC(F)F,"[-0.238626, 0.696956, -0.231173, -0.230993, 0.205585, -0.180781, -0.396103, 0.598199, -0.241241, -0.223155, 0.144857, 0.096475]"
O(CCO)CCCCCCCCCCCC,"[-0.283767, 0.043692, 0.078233, -0.519849, 0.066628, -0.153438, -0.125484, -0.122503, -0.120883, -0.124048, -0.121637, -0.124939, -0.124048, -0.127603, -0.073288, -0.320553, 0.069603, 0.047486, 0.031192, 0.041415, 0.345731, 0.038676, 0.031927, 0.080111, 0.076602, 0.064239, 0.059125, 0.063894, 0.060722, 0.061997, 0.064251, 0.065415, 0.061032, 0.061851, 0.05971, 0.062446, 0.062445, 0.060122, 0.063919, 0.059067, 0.059804, 0.057375, 0.056898, 0.094515, 0.095895, 0.096022]"
S([C@H]1O[C@H]([C@H](NC(=O)[C@@H]2[N@H+](C)C[C@H](CCC)C2)[C@H](O)C)[C@H](O)[C@H](O)[C@H]1O)C,"[-0.196076, 0.11304, -0.280952, 0.084198, 0.056524, -0.400323, 0.524051, -0.567843, -0.001179, 0.035702, -0.253316, -0.077716, 0.021361, -0.162605, -0.073555, -0.323988, -0.202928, 0.263545, -0.674551, -0.40925, 0.138576, -0.573862, 0.123625, -0.600812, 0.138261, -0.591655, -0.341299, 0.103294, 0.069945, 0.074826, 0.344591, 0.150261, 0.353603, 0.141428, 0.137735, 0.150939, 0.121668, 0.102796, 0.066333, 0.07487, 0.079435, 0.066429, 0.065435, 0.099198, 0.097966, 0.096105, 0.10484, 0.106557, 0.044932, 0.366342, 0.121964, 0.107583, 0.115917, 0.05399, 0.406169, 0.063195, 0.429155, 0.064456, 0.438608, 0.154954, 0.126499, 0.13101]"
[O-]C(=O)[C@@H]1c2n(c(C(=O)c3ccccc3)cc2)CC1,"[-0.8351, 0.720387, -0.809728, -0.157015, 0.159572, 0.004137, -0.041768, 0.394321, -0.603874, -0.026329, -0.10948, -0.095224, -0.082992, -0.096182, -0.109417, -0.17088, -0.261341, -0.020935, -0.149267, 0.107593, 0.112666, 0.110645, 0.110505, 0.112682, 0.109797, 0.132894, 0.144681, 0.084937, 0.082345, 0.093289, 0.089079]"
S1c2c(cccc2)N(C[C@@H]([NH+](C)C)C)c2c1cccc2,"[-0.057269, -0.019075, 0.122633, -0.16947, -0.091785, -0.101685, -0.130591, -0.207558, -0.104159, 0.136315, 0.038312, -0.241645, -0.242, -0.388812, 0.135119, -0.019792, -0.128967, -0.102289, -0.093168, -0.174639, 0.132466, 0.111323, 0.112931, 0.124756, 0.107364, 0.120259, 0.07475, 0.341517, 0.142415, 0.138967, 0.157796, 0.141963, 0.143938, 0.125814, 0.123039, 0.127402, 0.137185, 0.123812, 0.10944, 0.110868, 0.132522]"
s1c2c(nc1N)ccc(OC(F)(F)F)c2,"[-0.043149, -0.008371, 0.202466, -0.618224, 0.431559, -0.638596, -0.157788, -0.191786, 0.242735, -0.41182, 0.964574, -0.265555, -0.257328, -0.265366, -0.227733, 0.402091, 0.410251, 0.130226, 0.140007, 0.161808]"
[NH2+]([C@H](CC1CCCCC1)C)C,"[-0.178946, 0.190595, -0.232916, 0.043046, -0.16405, -0.124302, -0.124348, -0.121964, -0.159369, -0.397482, -0.200182, 0.357807, 0.358049, 0.074049, 0.088886, 0.093572, 0.048783, 0.071831, 0.066047, 0.067428, 0.064649, 0.066199, 0.062467, 0.066477, 0.062775, 0.068598, 0.072705, 0.12103, 0.129386, 0.135248, 0.131275, 0.132328, 0.13033]"
Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](O)CC3)CC1)CC2,"[-0.583649, 0.326735, -0.307001, 0.0805, -0.018748, -0.128289, -0.274715, -0.015364, -0.026161, -0.043766, 0.097404, -0.372534, 0.220189, -0.654157, -0.204218, -0.153058, -0.164237, -0.147453, -0.151016, -0.151621, 0.462338, 0.129636, 0.104536, 0.136258, 0.053815, 0.057608, 0.060074, 0.10438, 0.104942, 0.103582, 0.021433, 0.438667, 0.082112, 0.078071, 0.071421, 0.07286, 0.07149, 0.069074, 0.063902, 0.074407, 0.073833, 0.069751, 0.083396, 0.083574]"
O=C1NC(=O)C[C@@]1(CC)C,"[-0.602762, 0.571549, -0.46348, 0.651479, -0.633944, -0.353089, 0.082254, -0.122293, -0.319861, -0.376448, 0.403643, 0.157168, 0.154616, 0.081849, 0.079001, 0.11028, 0.105335, 0.105479, 0.119118, 0.123339, 0.126768]"
O=C(O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@@H]1C(C)(C)[C@@H]1C[C@H]3C)/C(=C\C)C,"[-0.582258, 0.618339, -0.283082, 0.0655, 0.100415, -0.356905, -0.191845, -0.09046, 0.458364, -0.54761, -0.091184, -0.151935, -0.035353, 0.102182, -0.62959, 0.148826, -0.59016, 0.195731, -0.53596, -0.126355, 0.190421, -0.380974, -0.363166, -0.11435, -0.159204, 0.043054, -0.364385, -0.056217, -0.049586, -0.334621, -0.354522, 0.079882, 0.126385, 0.117977, 0.126506, 0.12878, 0.080894, 0.112091, 0.076356, 0.056243, 0.429065, 0.076131, 0.42969, 0.383576, 0.093274, 0.111289, 0.106693, 0.108785, 0.106949, 0.113706, 0.114654, 0.085634, 0.090089, 0.084481, 0.051546, 0.111189, 0.111094, 0.102371, 0.110826, 0.12315, 0.124655, 0.109447, 0.125093, 0.126765, 0.131621]"
O=C1[C@]2(C)C(C)(C)[C@H](C1)CC2,"[-0.573847, 0.499397, 0.015911, -0.364753, 0.157556, -0.376073, -0.386176, -0.027292, -0.314118, -0.164859, -0.170645, 0.111097, 0.118172, 0.11267, 0.115766, 0.110891, 0.110422, 0.10918, 0.113971, 0.118466, 0.076051, 0.130496, 0.133617, 0.07985, 0.07994, 0.096136, 0.088173]"
[NH+](C[C@H](CN1c2c(cccc2)CCc2c1cccc2)C)(C)C,"[0.078983, -0.07338, 0.028403, -0.053135, -0.218772, 0.122916, 0.019865, -0.147888, -0.125101, -0.103892, -0.182364, -0.144069, -0.161706, 0.044988, 0.118223, -0.165526, -0.103328, -0.102802, -0.155725, -0.375254, -0.237982, -0.244777, 0.343519, 0.109599, 0.110068, 0.051981, 0.059207, 0.088517, 0.107083, 0.106183, 0.107713, 0.111535, 0.084604, 0.088469, 0.087567, 0.094259, 0.11886, 0.106152, 0.106563, 0.110696, 0.114609, 0.115874, 0.107788, 0.137112, 0.139889, 0.137739, 0.146674, 0.143005, 0.147059]"
[O-]C(=O)[C@@H]1NC(=O)CC1,"[-0.813918, 0.684299, -0.816173, 0.03957, -0.429513, 0.617401, -0.73404, -0.274517, -0.158796, 0.077201, 0.356587, 0.130827, 0.127515, 0.097861, 0.095696]"
O(c1c2c(ccc1)C[C@@H](O)[C@@H](O)C2)C[C@@H](O)C[NH2+]C(C)(C)C,"[-0.242656, 0.212055, -0.054899, 0.080571, -0.197149, -0.080803, -0.257902, -0.235969, 0.193413, -0.65635, 0.195574, -0.624048, -0.211651, -0.01712, 0.198284, -0.601438, -0.066586, -0.268356, 0.391641, -0.429341, -0.426633, -0.42788, 0.108209, 0.108565, 0.127812, 0.099838, 0.095851, 0.057925, 0.42903, 0.044736, 0.433824, 0.096651, 0.095765, 0.088143, 0.087908, 0.064298, 0.426844, 0.12517, 0.121912, 0.341052, 0.364027, 0.13015, 0.139588, 0.135217, 0.128184, 0.136741, 0.13853, 0.132492, 0.135388, 0.13339]"
Cl[C@@H](OC(F)F)C(F)(F)F,"[-0.164772, 0.070016, -0.346487, 0.595696, -0.228172, -0.216573, 0.718277, -0.23317, -0.238043, -0.225062, 0.179426, 0.088864]"
Clc1c(S(=O)(=O)N)cc2c(c1)N=CNS2(=O)=O,"[-0.074083, 0.188001, -0.191077, 1.282822, -0.638452, -0.669498, -0.82491, -0.029359, -0.216097, 0.308814, -0.216784, -0.543546, 0.326141, -0.466484, 1.248619, -0.618563, -0.603995, 0.406135, 0.412927, 0.164862, 0.174543, 0.145561, 0.434424]"
Clc1cc2c(cc1)Oc1c(cccc1)N=C2N1CC[NH2+]CC1,"[-0.136606, 0.143237, -0.161831, -0.086733, 0.231936, -0.171331, -0.120956, -0.284073, 0.16781, 0.130289, -0.166863, -0.105362, -0.092792, -0.199248, -0.486085, 0.333498, -0.172728, -0.065231, -0.022342, -0.193289, -0.022467, -0.053254, 0.144505, 0.152545, 0.142969, 0.123713, 0.11099, 0.109262, 0.140393, 0.087914, 0.114352, 0.121531, 0.11938, 0.385653, 0.362851, 0.123704, 0.116729, 0.07792, 0.100013]"
S1(=O)(=O)[C@](Cn2nncc2)(C)[C@H](C([O-])=O)N2C(=O)C[C@@H]12,"[1.049072, -0.616465, -0.605375, 0.018608, -0.121605, 0.178455, -0.20724, -0.314091, -0.04668, -0.091429, -0.404443, -0.064431, 0.690345, -0.792302, -0.792072, -0.227416, 0.577188, -0.552981, -0.307558, -0.050903, 0.143654, 0.13771, 0.158335, 0.183618, 0.150861, 0.143809, 0.136025, 0.122782, 0.173982, 0.173977, 0.15657]"
FC(F)(F)c1nc2c(c([C@@H](O)[C@H]3[NH2+]CCCC3)c1)cccc2C(F)(F)F,"[-0.24531, 0.740012, -0.249933, -0.249675, 0.070346, -0.353653, 0.212397, 0.01206, 0.059762, 0.15349, -0.555933, 0.09347, -0.217617, 0.005439, -0.16079, -0.118386, -0.186317, -0.19642, -0.106316, -0.082407, -0.05544, -0.205766, 0.780334, -0.255905, -0.260912, -0.261138, 0.090979, 0.445059, 0.099962, 0.361248, 0.363898, 0.099187, 0.100375, 0.096944, 0.084897, 0.081298, 0.085014, 0.087042, 0.096319, 0.161126, 0.118331, 0.126792, 0.136138]"
S(=O)(=O)(Nc1cc2c(cc(-c3c(OC)c(C(C)(C)C)cc(-n4c(=O)[nH]c(=O)cc4)c3)cc2)cc1)C,"[1.337124, -0.671859, -0.674646, -0.566748, 0.260162, -0.264768, 0.079276, 0.056204, -0.187983, 0.073401, -0.036117, 0.165001, -0.199354, -0.129079, -0.025457, 0.254491, -0.389286, -0.387726, -0.384844, -0.205952, 0.150295, -0.163505, 0.67902, -0.657929, -0.470807, 0.625796, -0.684142, -0.374652, 0.115988, -0.211816, -0.1446, -0.141055, -0.120304, -0.193047, -0.574145, 0.378509, 0.141548, 0.12285, 0.101812, 0.086612, 0.103625, 0.111177, 0.106749, 0.109606, 0.105554, 0.105257, 0.10543, 0.10953, 0.11014, 0.114298, 0.125207, 0.401261, 0.173827, 0.169645, 0.145082, 0.116975, 0.1161, 0.11613, 0.122727, 0.218115, 0.221439, 0.22386]"
O=C1C=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@](O)(C)CC4)CC3)CC2)CC1,"[-0.65304, 0.540835, -0.347142, 0.182315, 0.099336, -0.373209, -0.050657, -0.027709, -0.043188, 0.071054, -0.364741, 0.357808, -0.661302, -0.436488, -0.224094, -0.153066, -0.165077, -0.152416, -0.141875, -0.180515, -0.162028, -0.260113, 0.133512, 0.116178, 0.116451, 0.119817, 0.056088, 0.055529, 0.05498, 0.105107, 0.108815, 0.103199, 0.432505, 0.120141, 0.1216, 0.114132, 0.08346, 0.085509, 0.075963, 0.069818, 0.074541, 0.07324, 0.074186, 0.075465, 0.070951, 0.0798, 0.109843, 0.0997, 0.088814, 0.085084, 0.12115, 0.119735]"
O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C,"[-0.726714, 0.606908, -0.414425, -0.005679, 0.066554, -0.27094, 0.144448, -0.234962, -0.128736, 0.225422, -0.557849, -0.236161, -0.153724, -0.269519, -0.104504, -0.118731, -0.12233, -0.127501, -0.155771, 0.129062, -0.361085, -0.362211, 0.332832, 0.07423, 0.07492, 0.129478, 0.104351, 0.114315, 0.105531, 0.466896, 0.142917, 0.115131, 0.121748, 0.120896, 0.0723, 0.0713, 0.06911, 0.069024, 0.073075, 0.074509, 0.090831, 0.096385, 0.048187, 0.103976, 0.098375, 0.102673, 0.097872, 0.104393, 0.103195]"
S(=O)(=O)([N-]C(=O)NN1CCCCCC1)c1ccc(C)cc1,"[1.258211, -0.733996, -0.727893, -0.876072, 0.737964, -0.751848, -0.45079, -0.063993, -0.043158, -0.14638, -0.126465, -0.11556, -0.139623, -0.052788, -0.133087, -0.073251, -0.152458, 0.190715, -0.384733, -0.152626, -0.0717, 0.310125, 0.075385, 0.06836, 0.070421, 0.064249, 0.064107, 0.066724, 0.068689, 0.065531, 0.069608, 0.081453, 0.0621, 0.06123, 0.125541, 0.126561, 0.125452, 0.125404, 0.128853, 0.128025, 0.121714]"
[O-]C(=O)[C@@H](NC(=O)c1ccc(NC[C@@H]2N(C=O)c3c(=O)[nH]c(N)nc3NC2)cc1)CCC([O-])=O,"[-0.724876, 0.631771, -0.707715, 0.034104, -0.396492, 0.485129, -0.570236, -0.03321, -0.072002, -0.226125, 0.235637, -0.390454, -0.035004, 0.094289, -0.113222, 0.346611, -0.483546, -0.20303, 0.481441, -0.562813, -0.469595, 0.588003, -0.696778, -0.59243, 0.338418, -0.377547, -0.023859, -0.224954, -0.087299, -0.122165, -0.258545, 0.67169, -0.704846, -0.687537, 0.071955, 0.25987, 0.10338, 0.089895, 0.23996, 0.059596, 0.079042, 0.055109, 0.065784, 0.303966, 0.33483, 0.316336, 0.270696, 0.077043, 0.059188, 0.085459, 0.103368, 0.053715, 0.067188, 0.068392, 0.092413]"
ON=C1C=C2[C@@H]([C@H]3[C@H]([C@@H]4[C@](CC)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.444222, -0.32336, 0.252472, -0.297867, 0.135293, -0.044708, -0.026787, -0.018398, -0.033639, 0.041368, -0.113981, -0.325454, 0.332435, -0.632056, -0.071144, -0.363908, -0.212721, -0.153476, -0.171247, -0.146222, -0.143168, -0.169546, -0.144854, -0.182957, 0.448518, 0.11606, 0.07289, 0.056616, 0.0482, 0.051179, 0.066447, 0.069621, 0.096688, 0.098997, 0.106593, 0.438026, 0.270769, 0.086677, 0.101012, 0.073174, 0.079183, 0.070884, 0.07193, 0.067863, 0.077679, 0.074061, 0.07352, 0.093308, 0.086055, 0.080245, 0.084384, 0.094079, 0.103492]"
s1c(N)nc(CC(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)c1,"[-0.006367, 0.41963, -0.645776, -0.633398, 0.262945, -0.333491, 0.619288, -0.634753, -0.436912, 0.236347, -0.200649, -0.141455, 0.08248, -0.203122, 0.002071, -0.169878, -0.09001, 0.194077, -0.612807, 0.017749, -0.150876, -0.091507, -0.105141, -0.090123, -0.145688, -0.140848, -0.193131, -0.339519, 0.393075, 0.394446, 0.144441, 0.147016, 0.36967, 0.134267, 0.115016, 0.102026, 0.106168, 0.105774, 0.101713, 0.339448, 0.360214, 0.116832, 0.123917, 0.072922, 0.427914, 0.127807, 0.109118, 0.108182, 0.106653, 0.113841, 0.115901, 0.118595, 0.175906]"
ClCC/C(c1ccccc1)=C(/c1ccc(OCC[NH+](C)C)cc1)c1ccccc1,"[-0.176413, -0.019489, -0.174253, 0.01655, 0.070116, -0.133683, -0.081864, -0.100232, -0.083056, -0.137622, -0.060597, 0.067423, -0.091356, -0.19255, 0.242629, -0.237435, 0.025655, -0.074432, 0.073673, -0.244734, -0.247886, -0.23619, -0.084892, 0.076922, -0.137599, -0.075372, -0.089559, -0.07679, -0.136156, 0.082671, 0.095437, 0.092318, 0.096143, 0.097913, 0.09539, 0.093768, 0.096234, 0.099547, 0.105119, 0.121713, 0.057352, 0.080596, 0.124946, 0.117854, 0.277167, 0.14659, 0.144956, 0.152285, 0.144576, 0.149553, 0.153348, 0.099139, 0.104513, 0.092246, 0.098352, 0.101459, 0.098561, 0.099449]"
O(c1cc2c(cc1)C[C@@H]1[N@H+](C)CC[C@@]23[C@@H]1CCCC3)C,"[-0.256749, 0.262949, -0.268642, 0.027645, 0.016908, -0.114351, -0.245789, -0.235208, 0.098481, 0.042151, -0.241557, -0.04754, -0.204721, 0.089736, -0.07711, -0.14969, -0.119437, -0.122412, -0.180379, -0.126396, 0.127023, 0.117015, 0.125135, 0.111196, 0.109663, 0.09256, 0.339094, 0.138498, 0.147277, 0.127838, 0.11216, 0.111456, 0.111734, 0.08744, 0.075944, 0.076317, 0.078951, 0.071732, 0.070073, 0.072983, 0.067677, 0.081799, 0.084249, 0.112279, 0.10112, 0.100895]"
ON=C1C=C2[C@@H]([C@H]3[C@H]([C@@H]4[C@@](CC)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.446332, -0.323747, 0.250284, -0.300408, 0.137745, -0.048292, -0.021237, -0.020697, -0.042823, 0.047614, -0.105054, -0.330891, 0.328236, -0.602237, -0.060975, -0.354206, -0.220032, -0.146019, -0.174012, -0.145867, -0.147089, -0.161948, -0.143471, -0.180291, 0.448014, 0.116475, 0.071462, 0.049382, 0.048033, 0.049329, 0.068322, 0.067513, 0.095573, 0.094714, 0.098834, 0.43203, 0.269816, 0.094262, 0.090753, 0.077445, 0.072995, 0.063131, 0.080192, 0.072085, 0.071591, 0.063487, 0.073365, 0.0896, 0.092342, 0.083913, 0.081203, 0.103577, 0.09231]"
[O-]C(=O)[C@@H]([NH3+])CCC(=O)N,"[-0.798591, 0.663754, -0.768885, 0.058006, -0.445783, -0.14614, -0.272663, 0.671138, -0.734593, -0.717031, 0.109128, 0.390092, 0.399009, 0.377506, 0.096614, 0.089913, 0.119947, 0.124585, 0.391594, 0.3924]"
Clc1ccc(C(=O)c2ccc(OC(C(=O)OC(C)C)(C)C)cc2)cc1,"[-0.138702, 0.168436, -0.157445, -0.078514, -0.046572, 0.437539, -0.58421, -0.08421, -0.05318, -0.230405, 0.315707, -0.306539, 0.278789, 0.570119, -0.596804, -0.288911, 0.302947, -0.400963, -0.409662, -0.433076, -0.432158, -0.217846, -0.07337, -0.073696, -0.160443, 0.141295, 0.124232, 0.114896, 0.141516, 0.047098, 0.125671, 0.121505, 0.123594, 0.125721, 0.131561, 0.119634, 0.142281, 0.142928, 0.142541, 0.142605, 0.140869, 0.142008, 0.141082, 0.115477, 0.121445, 0.14521]"
Clc1ccc(N=C(NC(=[NH2+])NC(C)C)N)cc1,"[-0.163073, 0.134101, -0.149026, -0.171762, 0.251441, -0.642889, 0.625287, -0.516817, 0.638196, -0.665933, -0.432729, 0.266751, -0.397834, -0.390457, -0.68523, -0.168235, -0.156044, 0.131646, 0.128731, 0.391094, 0.376912, 0.406701, 0.371883, 0.067484, 0.112069, 0.118802, 0.120543, 0.124742, 0.123721, 0.116343, 0.378302, 0.394811, 0.124667, 0.135803]"
Clc1cc(C(=O)[C@H]([NH2+]C(C)(C)C)C)ccc1,"[-0.134591, 0.163727, -0.17946, -0.013814, 0.416718, -0.458573, 0.074482, -0.297651, 0.395864, -0.424533, -0.43495, -0.434319, -0.376536, -0.123774, -0.056373, -0.146951, 0.151929, 0.114481, 0.343767, 0.362523, 0.134027, 0.135131, 0.135953, 0.141752, 0.137739, 0.14139, 0.134677, 0.146376, 0.129496, 0.141826, 0.137844, 0.147011, 0.129898, 0.124107, 0.14081]"
O=C(Oc1ccc(C(c2ncccc2)c2ccc(OC(=O)C)cc2)cc1)C,"[-0.623497, 0.737691, -0.30759, 0.251112, -0.199188, -0.119186, 0.066291, -0.119631, 0.246289, -0.460427, 0.115361, -0.15627, -0.020059, -0.179119, 0.074986, -0.12061, -0.195927, 0.249698, -0.314881, 0.73886, -0.623776, -0.515277, -0.192659, -0.122135, -0.11684, -0.193058, -0.514309, 0.14373, 0.121129, 0.089629, 0.089054, 0.126523, 0.117514, 0.123625, 0.122261, 0.145294, 0.181516, 0.175832, 0.160843, 0.141035, 0.107835, 0.110481, 0.141222, 0.16657, 0.183188, 0.166871]"
O=C(N(Cc1ccncc1)CC)[C@H](c1ccccc1)CO,"[-0.655727, 0.497863, -0.144819, -0.070966, 0.131818, -0.186731, 0.108848, -0.443544, 0.11639, -0.199851, 0.022117, -0.357723, -0.173336, 0.082966, -0.146734, -0.086652, -0.10932, -0.085062, -0.154068, 0.127818, -0.626023, 0.107751, 0.097391, 0.129371, 0.097582, 0.092063, 0.136992, 0.083848, 0.078483, 0.118963, 0.111218, 0.100641, 0.109552, 0.106937, 0.108186, 0.107266, 0.107361, 0.113552, 0.04692, 0.058638, 0.44002]"
ClC(Cl)=C[C@H]1C(C)(C)[C@@H]1C(=O)OCc1cc(Oc2ccccc2)ccc1,"[-0.062944, 0.15504, -0.10328, -0.185209, -0.060074, 0.226641, -0.381881, -0.392387, -0.268849, 0.649122, -0.612238, -0.298613, 0.036508, 0.087072, -0.265292, 0.272651, -0.271282, 0.259886, -0.215764, -0.075792, -0.133457, -0.072411, -0.219661, -0.222602, -0.061885, -0.174613, 0.152268, 0.107029, 0.115027, 0.116523, 0.120212, 0.120394, 0.119139, 0.116806, 0.146755, 0.098963, 0.085303, 0.143485, 0.13593, 0.11035, 0.107321, 0.11175, 0.133498, 0.13388, 0.117275, 0.099411]"
O1[C@@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1CO,"[-0.427609, 0.420543, -0.643554, -0.003194, -0.594194, 0.09719, -0.605664, 0.136911, -0.619089, 0.117507, 0.058348, -0.602816, 0.435172, 0.081904, 0.074329, 0.447325, 0.076624, 0.447128, 0.059604, 0.419698, 0.057842, 0.062842, 0.062628, 0.440525]"
S1c2c(cc(C#Cc3ncc(C(=O)OCC)cc3)cc2)C(C)(C)CC1,"[-0.112213, 0.028643, 0.016166, -0.155537, 0.099791, -0.057841, -0.198902, 0.318335, -0.4317, 0.127612, -0.122958, 0.602463, -0.624663, -0.274504, 0.123788, -0.363258, -0.024034, -0.161591, -0.118221, -0.140256, 0.197503, -0.386494, -0.387929, -0.175152, -0.130115, 0.121839, 0.103692, 0.070396, 0.074926, 0.118329, 0.116943, 0.121281, 0.138748, 0.1457, 0.12263, 0.125958, 0.110766, 0.116855, 0.116094, 0.114887, 0.112584, 0.113048, 0.095082, 0.087922, 0.100367, 0.123021]"
O=C(OCC(COC(=O)N)(CCC)C)N,"[-0.753763, 0.809433, -0.319383, 0.014476, 0.129989, 0.015939, -0.321001, 0.811651, -0.752858, -0.749625, -0.183401, -0.070229, -0.322689, -0.385822, -0.750262, 0.071865, 0.073671, 0.073333, 0.077178, 0.394297, 0.408384, 0.078805, 0.076093, 0.064766, 0.067987, 0.096483, 0.098494, 0.099502, 0.114145, 0.116703, 0.114688, 0.408294, 0.392858]"
Clc1cc2c(cc1)N(CC[NH+](CC)CC)C(=O)CN=C2c1c(F)cccc1,"[-0.131669, 0.152557, -0.16945, -0.045544, 0.145649, -0.149852, -0.121328, -0.170958, -0.056345, -0.100546, 0.031515, -0.00749, -0.362689, 0.003218, -0.362633, 0.537502, -0.611038, -0.120753, -0.395073, 0.243178, -0.113678, 0.264751, -0.149918, -0.224214, -0.053908, -0.11613, -0.097029, 0.142839, 0.14445, 0.1453, 0.112964, 0.119058, 0.115575, 0.131424, 0.320748, 0.111641, 0.118925, 0.12626, 0.132242, 0.117918, 0.112308, 0.098761, 0.122815, 0.134856, 0.12375, 0.114984, 0.12927, 0.149172, 0.11473, 0.11613, 0.125755]"
S(=O)(=O)(N(C)C)c1cc2c(cc1)Sc1c(cccc1)/C2=C/CC[N@@H+]1CC[N@@H+](C)CC1,"[1.141794, -0.642967, -0.629472, -0.248585, -0.215217, -0.211708, -0.129357, -0.108922, 0.043945, 0.044736, -0.11559, -0.069536, -0.043201, 0.01524, 0.021077, -0.130693, -0.100132, -0.090853, -0.134068, -0.00683, -0.12083, -0.161663, -0.053846, -0.002404, -0.079644, -0.076906, 0.043055, -0.252174, -0.079652, -0.087361, 0.10147, 0.112562, 0.132167, 0.100533, 0.116192, 0.129509, 0.139495, 0.144829, 0.13463, 0.118644, 0.112301, 0.115041, 0.124156, 0.118887, 0.111603, 0.11806, 0.121067, 0.137375, 0.317274, 0.155673, 0.148346, 0.153705, 0.140363, 0.345063, 0.142172, 0.152747, 0.142467, 0.15437, 0.14089, 0.158465, 0.141708]"
O=C1c2c(cc(OC)c(OC)c2)C[C@H]1C[C@H]1CC[N@H+](Cc2ccccc2)CC1,"[-0.602012, 0.45113, -0.114493, 0.120202, -0.273559, 0.200004, -0.20234, -0.127077, 0.137965, -0.185985, -0.138124, -0.209203, -0.201902, -0.088422, -0.175373, 0.029672, -0.189809, -0.04055, -0.00935, -0.101826, 0.063087, -0.144479, -0.093306, -0.098341, -0.087521, -0.149162, -0.038508, -0.187361, 0.149361, 0.103083, 0.105342, 0.096545, 0.105744, 0.104917, 0.115466, 0.130813, 0.105333, 0.103904, 0.095608, 0.084586, 0.076618, 0.060141, 0.103113, 0.101192, 0.118367, 0.115965, 0.316152, 0.134019, 0.130403, 0.118693, 0.111231, 0.110549, 0.107716, 0.126591, 0.10077, 0.118971, 0.101931, 0.103518]"
O=c1n(C)c(=O)c2n(C[C@H](O)CO)cnc2n1C,"[-0.654246, 0.593497, -0.172601, -0.204519, 0.500567, -0.615683, -0.174822, 0.058885, -0.101062, 0.20721, -0.635204, 0.054151, -0.622042, 0.150118, -0.533564, 0.277479, -0.118185, -0.201436, 0.123312, 0.123106, 0.128226, 0.097455, 0.108716, 0.04826, 0.453327, 0.069284, 0.063421, 0.444265, 0.150178, 0.125812, 0.122943, 0.133153]"
S(=O)(=O)(N)c1ccc(N)cc1,"[1.288286, -0.695633, -0.693502, -0.847207, -0.213649, -0.057315, -0.233878, 0.340557, -0.666036, -0.227213, -0.058727, 0.398228, 0.404959, 0.122374, 0.14197, 0.368042, 0.370257, 0.136336, 0.12215]"
s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(O)cc1,"[-0.002415, 0.042237, -0.00135, -0.097041, -0.23499, 0.345738, -0.567967, -0.296504, -0.144621, 0.456729, -0.569114, -0.086063, -0.045177, -0.242808, 0.29381, -0.239925, 0.028881, -0.079046, -0.007705, -0.039668, -0.155776, -0.131283, -0.153884, -0.040296, -0.213103, -0.066287, -0.001707, 0.025056, -0.103432, -0.249656, 0.340581, -0.578856, -0.226267, -0.106245, 0.109988, 0.133137, 0.469944, 0.160447, 0.114256, 0.14708, 0.091394, 0.100553, 0.128335, 0.122347, 0.331959, 0.114814, 0.118115, 0.097608, 0.091851, 0.082118, 0.077403, 0.099573, 0.091862, 0.110524, 0.11483, 0.141209, 0.113739, 0.114599, 0.146668, 0.478438, 0.13337, 0.111989]"
O=C(OCC[NH+](C)C)c1ccc(NCCCC)cc1,"[-0.653481, 0.591278, -0.277809, 0.040216, -0.081471, 0.0909, -0.249756, -0.249679, -0.156658, -0.053817, -0.238998, 0.274529, -0.368644, 0.022963, -0.149505, -0.074788, -0.326607, -0.227091, -0.074299, 0.083186, 0.089955, 0.126085, 0.126789, 0.344761, 0.142624, 0.143624, 0.150523, 0.143072, 0.150677, 0.143852, 0.106813, 0.119882, 0.339758, 0.062313, 0.059443, 0.080134, 0.079417, 0.066187, 0.065629, 0.098258, 0.097777, 0.097189, 0.130848, 0.113922]"
S1[C@H]2N(C(=O)[C@H]2NC(=O)C(=[NH+]OC)c2occc2)C(C([O-])=O)=C(COC(=O)N)C1,"[-0.142758, 0.038101, -0.166738, 0.494966, -0.507807, 0.020264, -0.38441, 0.529573, -0.559631, 0.102287, -0.044521, -0.071968, -0.179047, 0.102107, -0.135586, 0.111443, -0.18201, -0.124204, -0.01515, 0.677654, -0.788187, -0.788125, -0.020804, 0.042258, -0.328694, 0.814895, -0.746747, -0.757244, -0.170002, 0.116645, 0.145751, 0.361986, 0.376304, 0.138185, 0.129399, 0.130652, 0.169512, 0.174517, 0.192462, 0.079214, 0.087103, 0.402469, 0.40655, 0.1476, 0.121738]"
O=C(Nc1c(C)cccc1C)[C@H]1[N@H+](CCCC)CCCC1,"[-0.614836, 0.524044, -0.389209, 0.089223, 0.090266, -0.366298, -0.171689, -0.09156, -0.170767, 0.090997, -0.369811, -0.004659, -0.039005, -0.043447, -0.157654, -0.06594, -0.327781, -0.036152, -0.156836, -0.126293, -0.186211, 0.346321, 0.118131, 0.113211, 0.124867, 0.11468, 0.106333, 0.112231, 0.127681, 0.123581, 0.120218, 0.149494, 0.32342, 0.106818, 0.113971, 0.084622, 0.094991, 0.069621, 0.068418, 0.100573, 0.100066, 0.099723, 0.114344, 0.099677, 0.092119, 0.106658, 0.090982, 0.070355, 0.101514, 0.128999]"
s1c(CCO)c(C)[n+](Cc2c(N)nc(C)nc2)c1,"[0.231819, -0.046289, -0.205677, 0.137765, -0.633789, 0.173383, -0.412448, 0.073625, -0.083863, -0.150852, 0.461698, -0.65139, -0.587013, 0.51953, -0.44534, -0.559467, 0.126179, -0.072707, 0.119004, 0.129309, 0.053892, 0.066869, 0.440123, 0.159859, 0.154441, 0.166229, 0.156389, 0.152987, 0.376399, 0.392698, 0.149977, 0.136579, 0.144614, 0.110722, 0.214745]"
Clc1cc2c(cc1)NC(=O)[C@H](C([O-])=O)N=C2c1ccccc1,"[-0.141689, 0.14632, -0.1728, -0.059379, 0.206213, -0.162169, -0.130375, -0.414626, 0.58556, -0.642679, -0.116553, 0.704979, -0.80202, -0.827361, -0.387847, 0.225222, 0.015706, -0.114606, -0.095676, -0.088258, -0.092618, -0.120729, 0.142449, 0.150871, 0.142986, 0.389846, 0.108177, 0.10544, 0.112437, 0.11072, 0.109191, 0.113269]"
[O-]C(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@@H](O)C[C@@H]2OC(=O)[C@H](CC)C)C=C[C@@H]1C,"[-0.838964, 0.747968, -0.784504, -0.372759, 0.286274, -0.613801, -0.280677, 0.27116, -0.670955, -0.198904, -0.153411, -0.01748, -0.109414, 0.111021, -0.269695, 0.289537, -0.661453, -0.268203, 0.206949, -0.316467, 0.61738, -0.615433, -0.078168, -0.097121, -0.322003, -0.339057, -0.178104, -0.110068, 0.050056, -0.36676, 0.124224, 0.133329, 0.031123, 0.375225, 0.111217, 0.10522, 0.025667, 0.371321, 0.088564, 0.084807, 0.077095, 0.072377, 0.053354, 0.099723, 0.117028, 0.051196, 0.416896, 0.101383, 0.106719, 0.053449, 0.090523, 0.066873, 0.078236, 0.103131, 0.102893, 0.106743, 0.118882, 0.111689, 0.115225, 0.111158, 0.10229, 0.04605, 0.110834, 0.108251, 0.110364]"
Clc1cc2c(cc1)NC(=O)[C@@H](O)N=C2c1ccccc1,"[-0.136657, 0.145559, -0.168802, -0.064827, 0.205864, -0.157732, -0.12676, -0.397819, 0.522212, -0.635764, 0.255725, -0.63285, -0.464464, 0.249038, 0.013243, -0.117911, -0.092435, -0.089564, -0.092026, -0.11608, 0.140646, 0.149766, 0.142588, 0.374744, 0.092123, 0.442684, 0.113645, 0.112837, 0.111632, 0.112648, 0.108737]"
Fc1cc(-c2cnc(/C=C/[C@H]3[C@H]4[C@@H](C[C@H](NC(=O)OCC)CC4)C[C@H]4C(=O)O[C@H](C)[C@@H]34)cc2)ccc1,"[-0.170015, 0.306176, -0.282365, 0.089452, 0.011462, 0.07002, -0.453844, 0.267292, -0.20016, -0.078105, -0.026843, -0.039396, 0.008524, -0.214164, 0.188511, -0.499095, 0.745635, -0.715372, -0.360418, 0.139845, -0.375194, -0.189089, -0.151141, -0.164582, -0.147348, 0.636462, -0.639628, -0.338968, 0.234424, -0.399375, -0.083145, -0.177064, -0.069775, -0.171481, -0.054752, -0.241856, 0.151585, 0.09355, 0.11977, 0.109773, 0.075695, 0.066168, 0.066982, 0.092427, 0.086252, 0.05417, 0.360895, 0.0707, 0.060264, 0.122636, 0.117431, 0.112792, 0.083836, 0.089318, 0.079263, 0.077637, 0.085998, 0.09351, 0.12203, 0.060599, 0.125507, 0.129163, 0.117726, 0.085457, 0.130638, 0.123752, 0.114483, 0.117252, 0.148113]"
Clc1c([C@@H](OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.084972, 0.130844, -0.034609, 0.139573, -0.292383, 0.01845, 0.015953, 0.11598, -0.113453, -0.227059, 0.165726, -0.13817, -0.166107, -0.097088, -0.122237, 0.051216, 0.096363, -0.549793, -0.039467, -0.124295, -0.093414, -0.166394, 0.172686, -0.133236, -0.22622, 0.072435, 0.080906, 0.075022, 0.157916, 0.136869, 0.102531, 0.124383, 0.104341, 0.142178, 0.124007, 0.150395, 0.129747, 0.142708, 0.158668]"
[N@@H+]12C[N@H+]3C[N@@H+](C1)C[N@@H+](C2)C3,"[0.014784, -0.03409, -0.028414, -0.034172, 0.015205, -0.044761, -0.030555, -0.028618, -0.03842, -0.021744, 0.418304, 0.212069, 0.212159, 0.424834, 0.212797, 0.213112, 0.417782, 0.212547, 0.213264, 0.210104, 0.211621, 0.424297, 0.214027, 0.212863, 0.210174, 0.210832]"
O1c2c(OC)ccc3c2[C@@]24[C@@H]1[C@@H](O)C=C[C@H]2[C@H]([N@@H+](C)CC4)C3,"[-0.286194, 0.11372, 0.152191, -0.226098, -0.131255, -0.222709, -0.159409, 0.070254, -0.123846, 0.056215, 0.101596, 0.215398, -0.634891, -0.185521, -0.115728, -0.062015, 0.097269, 0.00233, -0.248919, -0.030124, -0.210301, -0.22537, 0.114078, 0.10339, 0.103147, 0.126641, 0.118835, 0.07882, 0.073548, 0.412597, 0.119169, 0.114433, 0.107534, 0.107191, 0.336283, 0.142566, 0.153281, 0.143609, 0.123514, 0.109636, 0.109869, 0.115473, 0.119161, 0.120632]"
Clc1c(NC2=NCCN2)c2nsnc2cc1,"[-0.083969, 0.061847, 0.114169, -0.417615, 0.526736, -0.663831, 0.02446, 0.016448, -0.492159, 0.124858, -0.402138, 0.426187, -0.445671, 0.21683, -0.149509, -0.114421, 0.35491, 0.068179, 0.074061, 0.061863, 0.06711, 0.341481, 0.143252, 0.14692]"
O=C1N(C)C(=O)[C@@]([C@@H](C#CCC)C)(CC=C)C(=O)N1,"[-0.624085, 0.683383, -0.202744, -0.205097, 0.514713, -0.532306, -0.131771, 0.112815, -0.176634, -0.088941, -0.030622, -0.322856, -0.356961, -0.150295, -0.01505, -0.341328, 0.584764, -0.533097, -0.500295, 0.128306, 0.125706, 0.1312, 0.092468, 0.095866, 0.099145, 0.107567, 0.107623, 0.105684, 0.116982, 0.125179, 0.115306, 0.106991, 0.09432, 0.08684, 0.137321, 0.131019, 0.408883]"
[O-]C(=O)CCC/C=C1/O[C@@H]2[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C2)C1,"[-0.859879, 0.750195, -0.852923, -0.27939, -0.092122, -0.083618, -0.334603, 0.230769, -0.344187, 0.20361, -0.036417, -0.061406, -0.12913, -0.201469, 0.273053, -0.650016, -0.182678, -0.122734, -0.128517, -0.073276, -0.330402, 0.272111, -0.666774, -0.261937, -0.217893, 0.092511, 0.105949, 0.074558, 0.066882, 0.070846, 0.066522, 0.115591, 0.048071, 0.071007, 0.082221, 0.10478, 0.111401, 0.034361, 0.425125, 0.084348, 0.074685, 0.064464, 0.066526, 0.066263, 0.060637, 0.060932, 0.060041, 0.096929, 0.097493, 0.093755, 0.020445, 0.435873, 0.109204, 0.097506, 0.11413, 0.106578]"
Fc1ccc(C(=O)CCC[N@@H+]2CC=C(n3c4c([nH]c3=O)cccc4)CC2)cc1,"[-0.161857, 0.325377, -0.232635, -0.050335, -0.083987, 0.48987, -0.55778, -0.256499, -0.137815, -0.060166, 0.022638, -0.030394, -0.23329, 0.184348, -0.204032, 0.08667, 0.155212, -0.42579, 0.645557, -0.693162, -0.18855, -0.112402, -0.117154, -0.174015, -0.223174, -0.038796, -0.066011, -0.233425, 0.155612, 0.116297, 0.126975, 0.13655, 0.090911, 0.093512, 0.116351, 0.116126, 0.331559, 0.130323, 0.13396, 0.141421, 0.403748, 0.13761, 0.109793, 0.109977, 0.127217, 0.127298, 0.131251, 0.125229, 0.12327, 0.12825, 0.158355]"
Clc1sc(C(=O)NC[C@@H]2OC(=O)N(c3ccc(N4C(=O)COCC4)cc3)C2)cc1,"[-0.055718, 0.054654, 0.088498, -0.126436, 0.573169, -0.707203, -0.372361, -0.051705, 0.169082, -0.344127, 0.694378, -0.65232, -0.205813, 0.203983, -0.186044, -0.150251, 0.162075, -0.170594, 0.516112, -0.665097, -0.07908, -0.308916, 0.033425, -0.063701, -0.159416, -0.176185, -0.08847, -0.106206, -0.176664, 0.367189, 0.115524, 0.095833, 0.09134, 0.135734, 0.136293, 0.10514, 0.127504, 0.098499, 0.07609, 0.106115, 0.090652, 0.135964, 0.123607, 0.116263, 0.115279, 0.153309, 0.160595]"
[O-]C(=O)[C@H]1c2n(c(C(=O)c3ccccc3)cc2)CC1,"[-0.830618, 0.719695, -0.811462, -0.16163, 0.169959, -0.018908, -0.032073, 0.394562, -0.601601, -0.024257, -0.10876, -0.097676, -0.082469, -0.093784, -0.112788, -0.172065, -0.263312, -0.016468, -0.153684, 0.111122, 0.109156, 0.114383, 0.107415, 0.110635, 0.113779, 0.133122, 0.143286, 0.082207, 0.086562, 0.090991, 0.094678]"
Clc1c(S(=O)(=O)N)cc([C@]2(O)NC(=O)c3c2cccc3)cc1,"[-0.09652, 0.157172, -0.183019, 1.283444, -0.675072, -0.637889, -0.821736, -0.084154, 0.007639, 0.420215, -0.615332, -0.504387, 0.581317, -0.677654, -0.095736, -0.037816, -0.112483, -0.069777, -0.092828, -0.081937, -0.066901, -0.146267, 0.399425, 0.409744, 0.122395, 0.456042, 0.390231, 0.126969, 0.118783, 0.114815, 0.120806, 0.131671, 0.158841]"
[O-]C(=O)CCCCC[NH3+],"[-0.880867, 0.747283, -0.826755, -0.2829, -0.096311, -0.12473, -0.16876, 0.052282, -0.438472, 0.107835, 0.109301, 0.066188, 0.066779, 0.072205, 0.071889, 0.084938, 0.086377, 0.088047, 0.087884, 0.390396, 0.392739, 0.394653]"
O1[C@H](c2ccccc2)[C@H](C)[N@H+](C)CC1,"[-0.323546, 0.09347, 0.043424, -0.133936, -0.09504, -0.107376, -0.09301, -0.147179, 0.093095, -0.390476, 0.014549, -0.243358, -0.09007, 0.028309, 0.080096, 0.104166, 0.108569, 0.1102, 0.108109, 0.1151, 0.105131, 0.131425, 0.126082, 0.137679, 0.335131, 0.144585, 0.144558, 0.148049, 0.125831, 0.138568, 0.081234, 0.106631]"
O(c1ccc(CCOC)cc1)C[C@@H](O)C[NH2+]C(C)C,"[-0.26772, 0.255443, -0.215889, -0.136863, 0.078094, -0.216004, 0.069371, -0.323229, -0.12923, -0.130191, -0.24034, -0.021555, 0.200652, -0.604934, -0.069695, -0.234584, 0.24516, -0.395982, -0.399461, 0.129632, 0.115418, 0.094185, 0.09038, 0.055861, 0.064654, 0.088294, 0.087607, 0.103542, 0.115957, 0.129666, 0.087961, 0.089141, 0.062623, 0.430329, 0.119884, 0.123485, 0.342637, 0.361988, 0.077827, 0.125961, 0.129141, 0.125895, 0.13367, 0.129628, 0.121592]"
O=NN(C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C,"[-0.345795, 0.119295, 0.002035, 0.61986, -0.623138, -0.448582, 0.031638, 0.158729, -0.613835, 0.118699, -0.609934, 0.08171, 0.067706, -0.625331, -0.37721, 0.369233, -0.622378, -0.258656, 0.328474, 0.085935, 0.066402, 0.43013, 0.073573, 0.444511, 0.053469, 0.065892, 0.082088, 0.426259, 0.035923, 0.451043, 0.133536, 0.143337, 0.135378]"
O=C(OCC[N+](C)(C)C)C,"[-0.633177, 0.726053, -0.294666, 0.038051, -0.108172, 0.271495, -0.283084, -0.282914, -0.283789, -0.512533, 0.091365, 0.095483, 0.133673, 0.133031, 0.15191, 0.156357, 0.158348, 0.152738, 0.154738, 0.154469, 0.157889, 0.152801, 0.157814, 0.176517, 0.177046, 0.158555]"
O=C(Nc1c(C)cccc1C)C[N@H+]1CC[N@H+](C[C@H](O)COc2c(OC)cccc2)CC1,"[-0.618578, 0.576439, -0.400668, 0.088062, 0.08659, -0.366288, -0.170307, -0.097034, -0.171499, 0.087562, -0.366954, -0.214702, 0.018664, -0.078041, -0.079652, 0.002005, -0.128776, 0.189208, -0.59029, -0.017366, -0.270202, 0.137793, 0.150586, -0.201507, -0.133247, -0.226764, -0.100522, -0.115394, -0.2024, -0.081967, -0.08343, 0.360354, 0.11706, 0.121531, 0.117167, 0.113069, 0.108163, 0.110798, 0.119677, 0.125349, 0.122037, 0.172602, 0.187094, 0.333459, 0.157537, 0.150316, 0.149555, 0.157209, 0.323105, 0.135989, 0.151283, 0.06003, 0.418864, 0.08342, 0.088937, 0.103025, 0.103944, 0.114076, 0.130731, 0.109617, 0.104839, 0.134699, 0.154909, 0.144033, 0.144741, 0.149459]"
Clc1c(C2=N[C@@H](O)C(=O)Nc3c2cc(Cl)cc3)cccc1,"[-0.120768, 0.121655, -0.044005, 0.248044, -0.456919, 0.24786, -0.625639, 0.520273, -0.629431, -0.396571, 0.208426, -0.064875, -0.171101, 0.148443, -0.134261, -0.126191, -0.157011, -0.110518, -0.093664, -0.065406, -0.159778, 0.102714, 0.443041, 0.380164, 0.137056, 0.144152, 0.151049, 0.131984, 0.115718, 0.117643, 0.137915]"
O=C(OC[C@@H](O)COc1c(OC)cccc1)N,"[-0.751879, 0.820759, -0.347772, 0.01543, 0.196671, -0.64442, -0.016905, -0.265572, 0.147404, 0.143216, -0.198412, -0.135407, -0.224335, -0.108413, -0.116977, -0.206449, -0.756261, 0.083722, 0.087113, 0.05713, 0.447217, 0.074916, 0.091146, 0.113809, 0.103176, 0.10235, 0.129756, 0.109403, 0.10526, 0.131566, 0.411428, 0.401331]"
Clc1ccc([C@@H](OCC[NH+](C)C)c2ncccc2)cc1,"[-0.155378, 0.150748, -0.15939, -0.112796, 0.040585, 0.081155, -0.302168, 0.027524, -0.073855, 0.080556, -0.246189, -0.242799, 0.19836, -0.444628, 0.109117, -0.14692, -0.021739, -0.175187, -0.115361, -0.157539, 0.13862, 0.117953, 0.072917, 0.084435, 0.076186, 0.118763, 0.124641, 0.33722, 0.140311, 0.146474, 0.151014, 0.139097, 0.142239, 0.148789, 0.092737, 0.124768, 0.119791, 0.134936, 0.11714, 0.137872]"
ClCCN([P@]1(O)=NCCCO1)CCCl,"[-0.151769, -0.065111, 0.003583, -0.38826, 1.20739, -0.624881, -0.795369, 0.098364, -0.214708, 0.114442, -0.450923, 0.001025, -0.063326, -0.153426, 0.090482, 0.090172, 0.095828, 0.065997, 0.407512, 0.036356, 0.060238, 0.079214, 0.094834, 0.060071, 0.052007, 0.067706, 0.094701, 0.099109, 0.088742]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1C[C@@H]2C,"[-0.654517, 0.517738, -0.310126, 0.116359, 0.114389, -0.382772, -0.030656, -0.252052, -0.119322, 0.242677, -0.589258, -0.26301, 0.094124, -0.388244, 0.190279, -0.612806, 0.42415, -0.500434, 0.006407, -0.602803, -0.210698, -0.152539, -0.045967, -0.035655, -0.181747, 0.032731, -0.361898, 0.130501, 0.124145, 0.119145, 0.120877, 0.115121, 0.137211, 0.079817, 0.046447, 0.382021, 0.089899, 0.093397, 0.123514, 0.125884, 0.118812, 0.428101, 0.096342, 0.106092, 0.420308, 0.088335, 0.103843, 0.084506, 0.084522, 0.073483, 0.070534, 0.090134, 0.087905, 0.078725, 0.109384, 0.115209, 0.111437]"
Clc1cc2c(cc1)C(=C1CC[NH2+]CC1)c1ncccc1CC2,"[-0.154498, 0.16085, -0.223497, 0.088534, 0.018972, -0.108647, -0.173695, -0.105903, 0.066864, -0.204658, 0.008509, -0.201619, 0.000948, -0.198277, 0.190224, -0.450679, 0.088966, -0.146319, -0.09355, 0.034703, -0.16134, -0.152829, 0.134992, 0.115608, 0.135137, 0.109428, 0.11, 0.103547, 0.106743, 0.367383, 0.382507, 0.107096, 0.107079, 0.108293, 0.108217, 0.092849, 0.125647, 0.124929, 0.08957, 0.095999, 0.098123, 0.09379]"
[NH2+]([C@]1(C)C(C)(C)[C@@H]2C[C@H]1CC2)C,"[-0.209747, 0.215226, -0.42254, 0.136671, -0.405154, -0.381179, -0.027327, -0.21856, -0.056161, -0.151089, -0.159177, -0.199842, 0.344876, 0.362976, 0.13463, 0.134814, 0.134504, 0.123863, 0.128287, 0.115989, 0.107835, 0.117469, 0.1126, 0.071937, 0.087842, 0.098587, 0.081133, 0.083351, 0.077333, 0.075012, 0.077921, 0.138092, 0.133671, 0.136156]"
O1c2c(cccc2)/C(=C/CC[NH+](C)C)c2c(cccc2)C1,"[-0.320481, 0.205584, -0.03633, -0.126375, -0.116429, -0.082636, -0.205327, 0.016971, -0.130424, -0.153933, -0.043158, 0.072206, -0.246459, -0.244739, 0.025052, 0.020051, -0.143657, -0.09507, -0.100783, -0.137967, 0.040894, 0.114804, 0.110129, 0.1063, 0.13566, 0.105646, 0.10656, 0.088921, 0.112928, 0.112785, 0.338858, 0.14029, 0.15117, 0.141921, 0.139952, 0.148659, 0.13976, 0.113544, 0.107103, 0.110114, 0.114081, 0.090593, 0.07323]"
S([O-])(=O)(=O)CCS,"[1.339004, -0.799733, -0.787908, -0.786135, -0.310398, -0.066565, -0.308401, 0.157261, 0.15779, 0.105374, 0.105255, 0.194455]"
Clc1c(Cl)cccc1N1CC[NH+](CC[C@H]2CC[C@@H](NC(=O)N(C)C)CC2)CC1,"[-0.064289, 0.002269, 0.099461, -0.1151, -0.14954, -0.064847, -0.163343, 0.128138, -0.237066, -0.04676, -0.063666, -0.00675, -0.041166, -0.196712, 0.03789, -0.148244, -0.184817, 0.188903, -0.485673, 0.632786, -0.730671, -0.186317, -0.213067, -0.223513, -0.174411, -0.155218, -0.053962, -0.054353, 0.139954, 0.122038, 0.128835, 0.091194, 0.07797, 0.131725, 0.114472, 0.337221, 0.116056, 0.106232, 0.084025, 0.094773, 0.054583, 0.074715, 0.073411, 0.082595, 0.074037, 0.050127, 0.328151, 0.098319, 0.107583, 0.110155, 0.121752, 0.100799, 0.116381, 0.087149, 0.082905, 0.071496, 0.075979, 0.130647, 0.119244, 0.106918, 0.058596]"
S([O-])(=O)(=O)Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](C)(C(=O)CC3)CC1)CC2,"[1.465962, -0.729817, -0.729367, -0.734011, -0.426049, 0.299617, -0.281477, 0.086859, -0.007548, -0.115427, -0.250418, -0.030084, -0.027093, -0.044477, 0.034996, -0.368115, 0.504708, -0.581389, -0.276254, -0.154924, -0.162731, -0.15317, -0.149974, -0.159185, 0.136313, 0.107579, 0.121408, 0.061486, 0.06669, 0.063156, 0.123522, 0.12282, 0.120999, 0.130988, 0.128355, 0.081646, 0.086613, 0.079488, 0.074924, 0.082606, 0.076273, 0.076987, 0.076813, 0.084999, 0.085701]"
s1c(-c2ccc(F)cc2)ccc1Cc1c(C)ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"[-0.016618, -0.005837, 0.048689, -0.102123, -0.227919, 0.298575, -0.171892, -0.230931, -0.102542, -0.172145, -0.186792, 0.050352, -0.187756, 0.060025, 0.098449, -0.366173, -0.154407, -0.158089, 0.033253, 0.102935, -0.320224, 0.085403, 0.079, -0.636803, 0.11992, -0.579124, 0.117643, -0.634337, 0.139622, -0.622885, -0.192181, 0.116095, 0.14663, 0.149211, 0.117933, 0.131709, 0.120553, 0.103955, 0.10458, 0.118102, 0.112544, 0.121075, 0.109875, 0.112222, 0.064133, 0.061552, 0.072574, 0.060209, 0.376691, 0.066344, 0.450931, 0.062345, 0.453682, 0.057002, 0.428387, 0.116574]"
[NH3+][C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,"[-0.515626, 0.303601, -0.247903, 0.048946, -0.19789, 0.049931, -0.252757, -0.200413, 0.051526, -0.249541, -0.198675, 0.407689, 0.3912, 0.407337, 0.094922, 0.095133, 0.055792, 0.077757, 0.075578, 0.055737, 0.096608, 0.09691, 0.078458, 0.075845, 0.054619, 0.095703, 0.096666, 0.074576, 0.078269]"
O=C1N(Cc2ccc(-c3c(-c4[n-]nnn4)cccc3)cc2)C(CCCC)=NC12CCCC2,"[-0.592189, 0.473692, -0.20782, -0.047028, 0.065055, -0.131058, -0.130624, 0.058087, 0.039618, -0.025518, 0.298291, -0.422678, -0.246185, -0.249499, -0.42432, -0.122382, -0.098609, -0.088355, -0.137232, -0.122254, -0.139274, 0.391385, -0.222222, -0.108244, -0.071921, -0.328508, -0.576053, 0.167956, -0.170662, -0.11867, -0.114088, -0.167026, 0.100988, 0.103444, 0.108704, 0.114557, 0.120747, 0.112897, 0.112511, 0.11334, 0.110103, 0.117707, 0.110288, 0.118742, 0.07211, 0.066992, 0.066886, 0.065721, 0.099712, 0.095945, 0.099297, 0.091891, 0.095557, 0.067192, 0.077471, 0.073058, 0.074082, 0.084369, 0.094024]"
Clc1ccc(S(=O)(=O)[N-]C(=O)NCCC)cc1,"[-0.133976, 0.176789, -0.152969, -0.050852, -0.121699, 1.252963, -0.725128, -0.727061, -0.878382, 0.753538, -0.776105, -0.492988, 0.044492, -0.097577, -0.325095, -0.056088, -0.150448, 0.15534, 0.132893, 0.323572, 0.061723, 0.052525, 0.076124, 0.069951, 0.100324, 0.100795, 0.099083, 0.137568, 0.150688]"
[O-]C(=O)[C@H]1[NH2+]C[C@@H](O)C1,"[-0.802747, 0.673359, -0.782729, 0.027113, -0.194559, -0.061538, 0.248769, -0.659544, -0.251473, 0.11627, 0.352465, 0.367462, 0.117047, 0.112862, 0.045802, 0.463394, 0.119625, 0.108423]"
O1c2c(OC)ccc3c2[C@@]2(C=C[C@H](O)C[C@H]12)CC[N@H+](C)C3,"[-0.298196, 0.117748, 0.163126, -0.22753, -0.130605, -0.218452, -0.151391, 0.027954, -0.106362, 0.082318, -0.155993, -0.180091, 0.286006, -0.67212, -0.270159, 0.178984, -0.208212, -0.039005, 0.038012, -0.241951, -0.081463, 0.105976, 0.10623, 0.115804, 0.134106, 0.119406, 0.120287, 0.119825, 0.055418, 0.45227, 0.103143, 0.111295, 0.067127, 0.11707, 0.101663, 0.112156, 0.118867, 0.349046, 0.130732, 0.145216, 0.146543, 0.124019, 0.131184]"
O[C@@H](c1ccccc1)[C@@H]([NH2+]C)C,"[-0.599593, 0.15781, 0.029367, -0.146104, -0.092898, -0.103734, -0.094687, -0.137423, 0.127034, -0.161751, -0.20082, -0.395869, 0.444679, 0.061143, 0.109721, 0.107038, 0.105728, 0.108638, 0.1039, 0.089568, 0.339849, 0.35685, 0.131432, 0.137234, 0.132943, 0.133247, 0.130796, 0.125902]"
s1c2c(cc1)C(=C1CC[NH+](C)CC1)c1c(cccc1)CC2=O,"[0.106488, -0.194915, 0.087736, -0.164915, -0.134951, -0.071533, 0.078525, -0.198761, -0.032746, 0.028533, -0.24659, -0.02955, -0.197647, 0.022253, 0.070715, -0.148762, -0.101347, -0.103471, -0.138856, -0.287872, 0.507519, -0.595262, 0.150316, 0.179504, 0.10849, 0.116335, 0.120866, 0.118919, 0.345201, 0.139897, 0.144536, 0.138927, 0.117679, 0.122361, 0.10971, 0.115696, 0.115841, 0.108647, 0.110432, 0.117037, 0.135832, 0.129184]"
O=C(OC[C@@H](OCn1c2nc(N)[nH]c(=O)c2nc1)CO)[C@@H]([NH3+])C(C)C,"[-0.516874, 0.544763, -0.266323, -0.005064, 0.109625, -0.338224, 0.148193, -0.096779, 0.278401, -0.5683, 0.621216, -0.667278, -0.450006, 0.558506, -0.680169, -0.108161, -0.474799, 0.141893, 0.078092, -0.59361, 0.00695, -0.433003, 0.088721, -0.385388, -0.37033, 0.101875, 0.120928, 0.046809, 0.071867, 0.119585, 0.409408, 0.357023, 0.401565, 0.160523, 0.082103, 0.070333, 0.387831, 0.143131, 0.4045, 0.321893, 0.38387, 0.079313, 0.124437, 0.124082, 0.111572, 0.121373, 0.11902, 0.114904]"
S1(=O)(=O)N[C@@H](Cc2ccccc2)Nc2c1cc(S(=O)(=O)N)c(C(F)(F)F)c2,"[1.256659, -0.667904, -0.639883, -0.611348, 0.32323, -0.249892, 0.102027, -0.155961, -0.09223, -0.109552, -0.090571, -0.161364, -0.384482, 0.307121, -0.229886, -0.030232, -0.166083, 1.272297, -0.680013, -0.671558, -0.792425, -0.066986, 0.761706, -0.244086, -0.239631, -0.252809, -0.187973, 0.399993, 0.039353, 0.116244, 0.132429, 0.117067, 0.108742, 0.108464, 0.107455, 0.118382, 0.317743, 0.143262, 0.403571, 0.40359, 0.185535]"
Clc1ccc([C@@H]([N@@H+]2CC[N@H+](CCOCCO)CC2)c2ccccc2)cc1,"[-0.14475, 0.157047, -0.152483, -0.114905, 0.029401, 0.009407, -0.036362, -0.070306, -0.069951, -0.027859, -0.101253, 0.028088, -0.329194, 0.027685, 0.076276, -0.5202, -0.092675, -0.063155, 0.035715, -0.141562, -0.086788, -0.096673, -0.081732, -0.156636, -0.114911, -0.154417, 0.139914, 0.134408, 0.120568, 0.320608, 0.153434, 0.130684, 0.154352, 0.137497, 0.244407, 0.136648, 0.126201, 0.097905, 0.086048, 0.069252, 0.08963, 0.073167, 0.064308, 0.449467, 0.148956, 0.15449, 0.146744, 0.134129, 0.129374, 0.111381, 0.10826, 0.112828, 0.136209, 0.143895, 0.137426]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.675277, 0.665897, -0.18675, 0.311817, -0.345787, 0.137484, 0.053322, -0.609813, 0.109131, -0.331798, 0.399992, -0.259771, -0.271213, 0.037354, -0.082531, -0.344386, 0.567088, -0.655855, -0.46853, 0.058684, 0.066855, 0.065129, 0.071978, 0.441407, 0.085328, 0.126657, 0.131226, 0.12891, 0.119134, 0.119574, 0.133231, 0.401513]"
Clc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)cnc2c(N)n1,"[-0.136795, 0.483345, -0.558828, 0.296796, -0.134266, 0.235744, -0.352827, 0.127336, 0.067893, -0.634352, 0.142466, -0.630069, 0.115376, -0.193026, 0.158261, -0.460391, -0.05071, 0.470789, -0.622817, -0.597408, 0.081567, 0.065338, 0.074334, 0.065352, 0.442693, 0.087485, 0.452356, 0.085583, 0.130351, 0.395754, 0.392671]"
[O-][N+](=O)c1c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cccc1,"[-0.396251, 0.59945, -0.435767, 0.001037, 0.051455, 0.001618, -0.268197, 0.637056, -0.607305, -0.246609, -0.13136, 0.270676, -0.402559, -0.344706, 0.329934, -0.414003, -0.291315, 0.583517, -0.623792, -0.234926, -0.131628, -0.120477, -0.050913, -0.078707, -0.118621, 0.075173, 0.110871, 0.122175, 0.110497, 0.138607, 0.136732, 0.145559, 0.351278, 0.139349, 0.136138, 0.142088, 0.115642, 0.102382, 0.102793, 0.119775, 0.117958, 0.121506, 0.133873]"
Fc1ccc(CNc2cc(N)c(NC(=O)OCC)cc2)cc1,"[-0.173784, 0.294882, -0.234406, -0.111677, 0.049751, -0.009301, -0.412444, 0.256463, -0.364147, 0.237582, -0.69831, 0.061849, -0.465986, 0.74828, -0.724368, -0.347602, 0.13498, -0.367213, -0.162043, -0.283104, -0.111532, -0.235179, 0.147041, 0.116451, 0.059735, 0.078793, 0.309981, 0.142452, 0.342106, 0.358214, 0.368354, 0.063025, 0.067539, 0.11998, 0.116604, 0.117381, 0.127476, 0.114621, 0.121316, 0.146241]"
FC(F)(F)c1nc2c(c([C@H](O)[C@H]3[NH2+]CCCC3)c1)cccc2C(F)(F)F,"[-0.247228, 0.731561, -0.241281, -0.245493, 0.066328, -0.34647, 0.213256, -0.001994, 0.064802, 0.14411, -0.578143, 0.087288, -0.20322, 9.3e-05, -0.1503, -0.115645, -0.197561, -0.179768, -0.109163, -0.076133, -0.054145, -0.202043, 0.78054, -0.26114, -0.255704, -0.259466, 0.087895, 0.445733, 0.105465, 0.363317, 0.345986, 0.101285, 0.107615, 0.091791, 0.081315, 0.083414, 0.080252, 0.088895, 0.104311, 0.14278, 0.137671, 0.130915, 0.13828]"
O=C1N(C)C(=O)[C@@]([C@H](C#CCC)C)(CC=C)C(=O)N1,"[-0.625607, 0.683699, -0.200643, -0.20814, 0.519265, -0.52021, -0.131526, 0.1099, -0.176133, -0.094759, -0.028363, -0.321935, -0.363334, -0.157261, -0.010765, -0.366532, 0.587296, -0.571612, -0.503082, 0.131335, 0.127532, 0.126366, 0.107022, 0.0987, 0.096894, 0.105197, 0.108818, 0.105865, 0.12282, 0.12766, 0.122597, 0.110615, 0.102781, 0.087964, 0.134828, 0.140792, 0.421956]"
Oc1ccccc1,"[-0.576509, 0.335792, -0.260281, -0.07128, -0.156985, -0.075568, -0.246958, 0.461758, 0.139436, 0.106908, 0.104106, 0.10756, 0.132021]"
O=C1[C@@H](CC(C)C)C[N@@H+]2[C@@H](c3c(cc(OC)c(OC)c3)CC2)C1,"[-0.37602, 0.454452, -0.120211, -0.17761, 0.117935, -0.36166, -0.354207, -0.064995, -0.035706, 0.107097, -0.053693, 0.047896, -0.264955, 0.165043, -0.168576, -0.130479, 0.182713, -0.167276, -0.128041, -0.235181, -0.189857, -0.036171, -0.321557, 0.089158, 0.077319, 0.088358, 0.055358, 0.103932, 0.083608, 0.126605, 0.104722, 0.109239, 0.117248, 0.104361, 0.106852, 0.27803, 0.07808, 0.12063, 0.096309, 0.120923, 0.097771, 0.102109, 0.09684, 0.097095, 0.131276, 0.12255, 0.09315, 0.109911, 0.104754, 0.161148, 0.133725]"
FCCOCCOCCOc1ccc(/C=C/c2ccc(NC)cc2)cc1,"[-0.210459, 0.086841, 0.005721, -0.322532, 0.019065, 0.018862, -0.32592, 0.029934, 0.035104, -0.275601, 0.260252, -0.224341, -0.119084, 0.07044, -0.163652, -0.150004, 0.056653, -0.130922, -0.227813, 0.226506, -0.407558, -0.165413, -0.223423, -0.12717, -0.118654, -0.239086, 0.065934, 0.065621, 0.067883, 0.074098, 0.078293, 0.067614, 0.068, 0.080495, 0.073186, 0.066859, 0.076868, 0.07727, 0.133702, 0.111128, 0.105073, 0.1057, 0.11196, 0.114635, 0.323323, 0.108297, 0.091489, 0.081871, 0.123509, 0.107455, 0.114729, 0.127263]"
O=C1NC(=O)C[C@]1(CC)C,"[-0.605086, 0.573458, -0.473143, 0.651921, -0.635161, -0.354265, 0.081161, -0.118105, -0.321665, -0.378434, 0.415033, 0.154652, 0.158587, 0.077891, 0.081107, 0.110668, 0.105104, 0.105505, 0.127438, 0.119145, 0.124187]"
O=c1n(C2CCCC2)c2nc(Nc3ncc(N4CC[NH2+]CC4)cc3)ncc2c(C)c1C(=O)C,"[-0.56947, 0.500289, -0.190593, 0.153134, -0.180546, -0.113062, -0.115845, -0.179729, 0.371473, -0.540615, 0.557306, -0.41333, 0.364699, -0.458684, -0.001899, 0.121439, -0.181057, -0.057057, -0.022374, -0.193195, -0.027579, -0.063576, -0.134055, -0.208061, -0.466248, 0.157765, -0.182023, 0.211023, -0.393506, -0.29283, 0.588938, -0.563001, -0.483396, 0.061803, 0.083418, 0.078487, 0.066786, 0.071414, 0.064426, 0.065766, 0.078813, 0.084757, 0.360319, 0.095885, 0.099165, 0.079964, 0.122216, 0.116895, 0.366479, 0.383512, 0.114126, 0.119551, 0.11895, 0.081607, 0.144298, 0.133285, 0.113534, 0.136338, 0.143345, 0.147192, 0.162893, 0.161127, 0.149315]"
s1c2c(cccc2)cc1[C@H](N(O)C(=O)N)C,"[-0.021808, 0.011306, 0.063934, -0.138574, -0.115256, -0.101679, -0.142147, -0.23435, 0.009001, 0.131468, -0.110613, -0.469158, 0.687625, -0.716298, -0.72115, -0.387197, 0.118902, 0.107689, 0.111015, 0.124338, 0.150865, 0.077863, 0.421363, 0.379116, 0.404218, 0.116573, 0.123499, 0.119453]"
FC(F)(F)c1ccc(O[C@H](c2ccccc2)CC[NH2+]C)cc1,"[-0.254474, 0.764142, -0.267351, -0.262286, -0.182579, -0.055146, -0.228614, 0.284174, -0.283593, 0.157168, 0.019602, -0.145669, -0.091294, -0.103126, -0.090726, -0.131702, -0.219585, 0.003261, -0.135236, -0.202492, -0.204988, -0.064466, 0.124093, 0.137518, 0.075358, 0.119764, 0.108487, 0.107339, 0.107397, 0.112288, 0.109409, 0.11262, 0.106221, 0.09253, 0.3601, 0.360762, 0.130522, 0.132732, 0.133383, 0.141241, 0.123214]"
[O-]C(=O)c1ccccc1,"[-0.829451, 0.690286, -0.829729, -0.063888, -0.099647, -0.104812, -0.09009, -0.103462, -0.103019, 0.102716, 0.109201, 0.107631, 0.108508, 0.105756]"
n1c(/C(c2ccc(C)cc2)=C/C[NH+]2CCCC2)cccc1,"[-0.438271, 0.230443, -0.005985, 0.040131, -0.129236, -0.154409, 0.160622, -0.379338, -0.156134, -0.128695, -0.167615, -0.035694, -0.000648, -0.034087, -0.139436, -0.131647, -0.024488, -0.182514, -0.027297, -0.148225, 0.103608, 0.111888, 0.111268, 0.119251, 0.120435, 0.120771, 0.115727, 0.113687, 0.125528, 0.123987, 0.101186, 0.339859, 0.111037, 0.115242, 0.093365, 0.083736, 0.091744, 0.084826, 0.102348, 0.090741, 0.132802, 0.12323, 0.12468, 0.09158]"
O=C(O[C@@H]1C[C@@H]2[N+]3([C@H](C1)CC2)CCCC3)C(O)(c1ccccc1)c1ccccc1,"[-0.563924, 0.558804, -0.289117, 0.21866, -0.26364, 0.103444, 0.0915, 0.111394, -0.263728, -0.192084, -0.185106, -0.070549, -0.13745, -0.136966, -0.063801, 0.158943, -0.580921, 0.02213, -0.134787, -0.093243, -0.101185, -0.098293, -0.125777, 0.014254, -0.139683, -0.088751, -0.097876, -0.090822, -0.117378, 0.066578, 0.127331, 0.11394, 0.107761, 0.106216, 0.118347, 0.130274, 0.113039, 0.099991, 0.097939, 0.11186, 0.121157, 0.125132, 0.088377, 0.09871, 0.086137, 0.097994, 0.116318, 0.122605, 0.419206, 0.107503, 0.110025, 0.106572, 0.109183, 0.111516, 0.103551, 0.110733, 0.109071, 0.110998, 0.107888]"
OCc1ccccc1,"[-0.6543, 0.096297, 0.044285, -0.143607, -0.096081, -0.102507, -0.092677, -0.145235, 0.437181, 0.059749, 0.052731, 0.110588, 0.107815, 0.108079, 0.104562, 0.113121]"
O=CNc1c(O)ccc([C@H](O)C[NH2+][C@@H](Cc2ccc(OC)cc2)C)c1,"[-0.677934, 0.457963, -0.345878, 0.108802, 0.237122, -0.529895, -0.234698, -0.126961, 0.004378, 0.198785, -0.609158, -0.066705, -0.238423, 0.207094, -0.236519, 0.071048, -0.125788, -0.239105, 0.254251, -0.255686, -0.127607, -0.220242, -0.128115, -0.397796, -0.229578, 0.089132, 0.362918, 0.474346, 0.145779, 0.107638, 0.057374, 0.439412, 0.118793, 0.116087, 0.345874, 0.361656, 0.085563, 0.103033, 0.111571, 0.113946, 0.127909, 0.11273, 0.100568, 0.101827, 0.127776, 0.120544, 0.122599, 0.133204, 0.128534, 0.141836]"
O=C(NO)CCCCCCC(=O)Nc1ccccc1,"[-0.66854, 0.595026, -0.26872, -0.461148, -0.275918, -0.106731, -0.12422, -0.125836, -0.108441, -0.284529, 0.608996, -0.63008, -0.438119, 0.246864, -0.20868, -0.082676, -0.135397, -0.084001, -0.213749, 0.342962, 0.431403, 0.115978, 0.131996, 0.069002, 0.073363, 0.072905, 0.072408, 0.070797, 0.070913, 0.067254, 0.069607, 0.123793, 0.121736, 0.364099, 0.115847, 0.105256, 0.105262, 0.108354, 0.132965]"
[O-]C(=O)C(CCCOc1c(C)ccc(C)c1)(C)C,"[-0.838611, 0.68177, -0.831805, 0.096382, -0.158908, -0.158541, 0.069081, -0.253268, 0.201484, 0.036773, -0.352499, -0.154812, -0.216639, 0.173547, -0.366303, -0.316959, -0.367111, -0.362936, 0.076039, 0.070584, 0.083137, 0.083353, 0.066614, 0.065972, 0.117051, 0.111921, 0.111697, 0.108592, 0.108862, 0.115124, 0.116355, 0.117034, 0.123406, 0.105224, 0.103581, 0.106048, 0.111824, 0.107508, 0.109432]"
Oc1cc2c(cc1)C[C@H]1[N@@H+](CC=C(C)C)CC[C@]2(C)[C@H]1C,"[-0.582323, 0.325674, -0.280641, 0.023971, 0.020436, -0.119293, -0.257922, -0.226638, 0.091143, -0.044584, -0.028542, -0.258159, 0.222404, -0.386455, -0.384222, -0.033572, -0.208495, 0.122347, -0.382855, -0.031175, -0.347433, 0.471915, 0.12902, 0.11574, 0.139226, 0.110109, 0.112726, 0.076659, 0.329904, 0.113072, 0.115454, 0.1173, 0.121331, 0.120898, 0.116989, 0.124887, 0.124307, 0.125654, 0.10614, 0.118248, 0.100407, 0.107144, 0.117604, 0.114907, 0.117202, 0.07846, 0.114554, 0.109038, 0.117441]"
O=C1[C@H](CC(C)C)C[N@H+]2[C@H](c3c(cc(OC)c(OC)c3)CC2)C1,"[-0.542902, 0.535237, -0.132356, -0.175199, 0.120591, -0.363723, -0.362825, -0.061694, -0.032348, 0.103972, -0.020163, 0.060776, -0.276809, 0.152974, -0.187829, -0.135791, 0.14989, -0.240769, -0.1241, -0.249835, -0.18136, -0.048902, -0.34413, 0.131941, 0.083056, 0.079971, 0.041901, 0.103456, 0.105576, 0.103291, 0.104264, 0.10211, 0.10048, 0.126124, 0.133203, 0.345431, 0.120385, 0.132057, 0.102632, 0.104111, 0.11408, 0.09385, 0.095716, 0.101556, 0.140503, 0.114563, 0.102603, 0.128419, 0.12227, 0.157563, 0.166183]"
O=C(OCCCCCC)CCC(=O)C[NH3+],"[-0.618347, 0.66782, -0.310279, 0.076771, -0.164105, -0.121874, -0.12337, -0.072636, -0.325996, -0.277358, -0.255242, 0.519209, -0.511033, -0.114677, -0.438035, 0.070968, 0.071565, 0.084081, 0.083549, 0.070326, 0.070895, 0.063555, 0.066341, 0.059087, 0.056275, 0.095046, 0.0961, 0.097093, 0.138844, 0.137383, 0.139729, 0.138473, 0.155639, 0.157555, 0.403652, 0.404363, 0.408634]"
O=C1C=C2[C@](C)(C=C1)[C@H]1C(=O)C[C@]3(C)[C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2,"[-0.650586, 0.515486, -0.316216, 0.152267, 0.124978, -0.377041, -0.040152, -0.248731, -0.18015, 0.526573, -0.517074, -0.324897, 0.097521, -0.383083, 0.200012, -0.610147, 0.407887, -0.487002, 0.004011, -0.601294, -0.212547, -0.150519, -0.060865, -0.016442, -0.143138, -0.17971, 0.137879, 0.122, 0.127311, 0.124769, 0.117988, 0.134311, 0.125803, 0.109521, 0.136282, 0.125976, 0.119988, 0.124946, 0.435694, 0.108842, 0.101551, 0.415996, 0.092432, 0.106199, 0.087402, 0.083401, 0.079915, 0.071189, 0.090537, 0.086691, 0.103789, 0.100448]"
[O-][N+](=O)c1cc([C@H]2C(C(=O)OCC[N@H+](Cc3ccccc3)C)=C(C)NC(C)=C2C(=O)OC)ccc1,"[-0.424021, 0.60186, -0.433182, 0.053202, -0.155722, 0.076641, 0.002729, -0.281369, 0.601547, -0.60965, -0.268504, 0.035116, -0.0884, 0.044528, -0.09525, 0.063023, -0.146104, -0.092734, -0.095231, -0.093133, -0.151948, -0.243321, 0.321002, -0.413846, -0.336971, 0.333391, -0.409468, -0.279362, 0.592599, -0.636443, -0.239083, -0.127013, -0.088854, -0.075936, -0.114974, 0.11843, 0.070401, 0.098571, 0.09916, 0.122882, 0.133295, 0.321137, 0.134081, 0.13177, 0.118774, 0.111155, 0.11016, 0.111681, 0.13066, 0.14628, 0.156298, 0.132518, 0.142138, 0.144153, 0.140773, 0.357199, 0.143445, 0.143318, 0.142219, 0.104619, 0.104291, 0.11754, 0.125539, 0.124898, 0.137494]"
[O-]C(=O)[C@@H](NC(=O)N)CCC([O-])=O,"[-0.825358, 0.690374, -0.815133, 0.036015, -0.490045, 0.765534, -0.786227, -0.798805, -0.129435, -0.27769, 0.751657, -0.825122, -0.876825, 0.078294, 0.345581, 0.392755, 0.385349, 0.082803, 0.077855, 0.108654, 0.10977]"
O=C(C(c1ccccc1)(c1ccccc1)C[C@H]([NH+](C)C)C)CC,"[-0.503045, 0.475491, -0.037866, 0.050728, -0.138036, -0.09339, -0.100989, -0.092574, -0.138791, 0.052978, -0.138575, -0.086936, -0.105356, -0.08762, -0.132826, -0.241545, 0.158403, 0.041294, -0.249014, -0.243221, -0.397282, -0.22104, -0.30593, 0.122672, 0.108552, 0.107709, 0.110576, 0.104394, 0.112084, 0.107639, 0.108611, 0.107888, 0.111126, 0.095271, 0.112253, 0.078738, 0.336262, 0.137746, 0.15103, 0.152075, 0.154878, 0.137069, 0.140523, 0.121205, 0.122569, 0.140313, 0.106158, 0.126744, 0.101686, 0.113667, 0.105705]"
Clc1c(F)ccc(Nc2ncnc3c2cc(NC(=O)/C=C/C[NH+](C)C)c(O[C@@H]2COCC2)c3)c1,"[-0.099018, 0.040493, 0.221607, -0.149715, -0.193149, -0.168929, 0.231542, -0.37252, 0.405373, -0.50343, 0.285938, -0.552774, 0.271226, -0.115942, -0.198141, 0.150311, -0.401961, 0.606721, -0.621632, -0.267652, -0.059336, -0.049466, 0.075273, -0.243478, -0.249337, 0.208854, -0.253303, 0.19248, -0.003539, -0.357561, 0.082281, -0.221066, -0.320973, -0.232366, 0.154653, 0.147226, 0.348966, 0.084294, 0.141808, 0.343065, 0.169901, 0.135565, 0.130626, 0.136882, 0.3421, 0.148523, 0.140584, 0.142253, 0.152129, 0.140339, 0.144696, 0.072198, 0.072241, 0.086281, 0.068666, 0.04857, 0.103808, 0.112647, 0.148414, 0.146754]"
O=C(Nc1c(C)cccc1C)[C@H]1[N@@H+](CCC)CCCC1,"[-0.629437, 0.525575, -0.394042, 0.094715, 0.087753, -0.367418, -0.171719, -0.089895, -0.168832, 0.088056, -0.364464, -0.000203, -0.033792, -0.044122, -0.114229, -0.323229, -0.024887, -0.156411, -0.116413, -0.192131, 0.342434, 0.127972, 0.125011, 0.118866, 0.112895, 0.108587, 0.111124, 0.121342, 0.117989, 0.123877, 0.149245, 0.343811, 0.114409, 0.095811, 0.093405, 0.067498, 0.105111, 0.109514, 0.114664, 0.108285, 0.117546, 0.091909, 0.098921, 0.078475, 0.079078, 0.0954, 0.121946]"
O=c1n(CCCCC(=O)C)c(=O)c2n(C)cnc2n1C,"[-0.651827, 0.596157, -0.224965, -0.011776, -0.154005, -0.095355, -0.273262, 0.609692, -0.608439, -0.484695, 0.498162, -0.610627, -0.17981, 0.103095, -0.240254, 0.140689, -0.538238, 0.274312, -0.113, -0.203519, 0.093335, 0.093019, 0.087592, 0.087512, 0.080961, 0.082659, 0.117306, 0.111516, 0.160374, 0.164616, 0.14381, 0.146159, 0.127999, 0.126638, 0.163258, 0.12484, 0.131772, 0.124299]"
[O-][N+](=O)c1n(CCO)c(C)nc1,"[-0.461015, 0.583839, -0.423632, 0.02648, -0.051092, -0.070573, 0.106595, -0.623352, 0.405833, -0.440429, -0.499093, 0.018062, 0.105516, 0.111878, 0.062246, 0.055835, 0.444981, 0.16306, 0.159976, 0.163579, 0.161305]"
O([C@H](c1c(C)cccc1)c1ccccc1)CC[NH+](C)C,"[-0.316812, 0.121115, -0.024811, 0.116635, -0.374233, -0.16567, -0.098696, -0.114373, -0.1327, 0.034194, -0.145004, -0.091186, -0.109651, -0.092733, -0.14032, 0.026938, -0.069626, 0.071116, -0.243696, -0.241425, 0.06093, 0.121277, 0.11721, 0.123694, 0.108869, 0.102234, 0.108917, 0.10474, 0.107769, 0.107119, 0.103927, 0.107966, 0.113766, 0.068473, 0.083036, 0.12588, 0.117607, 0.339245, 0.146464, 0.139463, 0.151648, 0.147681, 0.142831, 0.140186]"
S([C@H]1O[C@H]([C@H](NC(=O)[C@H]2[N@@H+](C)C[C@H](CCC)C2)[C@H](O)C)[C@H](O)[C@H](O)[C@H]1O)C,"[-0.190248, 0.121702, -0.271354, 0.07167, 0.035229, -0.418377, 0.549319, -0.64329, -0.005693, 0.078954, -0.246549, -0.095312, 0.025629, -0.164781, -0.075665, -0.325841, -0.228065, 0.256342, -0.61436, -0.41645, 0.122129, -0.554547, 0.107642, -0.618031, 0.113472, -0.590153, -0.335862, 0.09563, 0.079571, 0.086604, 0.330467, 0.116073, 0.34032, 0.140651, 0.131148, 0.136159, 0.125407, 0.115208, 0.066899, 0.081107, 0.08152, 0.065886, 0.066395, 0.098979, 0.098562, 0.09727, 0.127408, 0.104965, 0.043612, 0.428557, 0.126659, 0.126329, 0.115673, 0.085753, 0.396365, 0.066267, 0.427999, 0.069636, 0.424133, 0.129628, 0.131845, 0.15381]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)Cn1cncc1,"[1.310369, -0.980285, -0.983731, -1.017137, -0.135503, 1.296946, -0.972136, -1.006122, -0.995951, -0.543658, -0.035238, 0.093662, 0.148672, -0.535154, -0.15767, -0.128307, 0.338085, 0.033587, 0.057042, 0.094354, 0.018058, 0.100116]"
Clc1cc2c(cc1)N(C)C(=O)[C@H](O)N=C2c1ccccc1,"[-0.133504, 0.152625, -0.171045, -0.046933, 0.135157, -0.148197, -0.126147, -0.101295, -0.225486, 0.447727, -0.602516, 0.259602, -0.63145, -0.470335, 0.245313, 0.014486, -0.120486, -0.096119, -0.088896, -0.088671, -0.124254, 0.142554, 0.148072, 0.144999, 0.124853, 0.120914, 0.132104, 0.095626, 0.442421, 0.114306, 0.114416, 0.111255, 0.109581, 0.119323]"
S1[C@H](CO)O[C@H](n2c(=O)nc(N)cc2)C1,"[-0.186065, 0.152062, 0.073181, -0.620057, -0.325127, 0.309157, -0.170311, 0.668047, -0.73303, -0.711526, 0.548602, -0.627614, -0.352544, 0.109749, -0.229825, 0.067527, 0.07819, 0.070594, 0.447727, 0.069195, 0.393508, 0.390661, 0.166549, 0.13851, 0.130948, 0.141892]"
O=C1Nc2c(c(CC[NH+](CCC)CCC)ccc2)C1,"[-0.688455, 0.623308, -0.418821, 0.185769, -0.037329, 0.080274, -0.194533, -0.041688, -0.018059, -0.051719, -0.10453, -0.318852, -0.042504, -0.102625, -0.320491, -0.191537, -0.079162, -0.214957, -0.319184, 0.399625, 0.107207, 0.102007, 0.112701, 0.109324, 0.332134, 0.116969, 0.109535, 0.08247, 0.087864, 0.105139, 0.107841, 0.103765, 0.102139, 0.111001, 0.080023, 0.091075, 0.104969, 0.104435, 0.108126, 0.113378, 0.106633, 0.13328, 0.163265, 0.16019]"
O(c1ccc(CN(c2ncccc2)CC[NH+](C)C)cc1)C,"[-0.256803, 0.256115, -0.214792, -0.115905, 0.038653, -0.063239, -0.174626, 0.332265, -0.434293, 0.100178, -0.201937, -0.025703, -0.234589, -0.060858, -0.080119, 0.090838, -0.243587, -0.249217, -0.122061, -0.235429, -0.128333, 0.129428, 0.107973, 0.104335, 0.07676, 0.082743, 0.116339, 0.116647, 0.123455, 0.077129, 0.103867, 0.1087, 0.110334, 0.335821, 0.143355, 0.151049, 0.138075, 0.142453, 0.152097, 0.142455, 0.115241, 0.128393, 0.102093, 0.101854, 0.112845]"
O(c1ccc(Cn2c3c(cc(O)cc3)c(C)c2-c2ccc(O)cc2)cc1)CC[NH+]1CCCCCC1,"[-0.258484, 0.257894, -0.21853, -0.112701, 0.042212, -0.059823, -0.104639, 0.076283, -0.020809, -0.290001, 0.30913, -0.59041, -0.258955, -0.158578, -0.038076, -0.333225, 0.037144, 0.012899, -0.103898, -0.250739, 0.337083, -0.575102, -0.23372, -0.098757, -0.121953, -0.237459, 0.027189, -0.091617, -0.006531, -0.053304, -0.14487, -0.130875, -0.128151, -0.15198, -0.033755, 0.133849, 0.101596, 0.096976, 0.088872, 0.130328, 0.460127, 0.136314, 0.120986, 0.109741, 0.115901, 0.107301, 0.114909, 0.144129, 0.468032, 0.135396, 0.111146, 0.108549, 0.130407, 0.093061, 0.102797, 0.128133, 0.139965, 0.291848, 0.114588, 0.122056, 0.097484, 0.096251, 0.068394, 0.076616, 0.072399, 0.07099, 0.090326, 0.094548, 0.119435, 0.113661]"
ClCCN(N=O)C(=O)NC1CCCCC1,"[-0.210158, -0.051313, -0.057956, -0.062638, 0.133156, -0.34032, 0.62534, -0.646536, -0.476854, 0.162908, -0.178823, -0.118219, -0.127937, -0.116627, -0.18937, 0.118471, 0.130975, 0.126074, 0.117881, 0.36277, 0.052212, 0.077114, 0.089533, 0.070278, 0.068745, 0.06861, 0.066073, 0.070332, 0.067791, 0.087745, 0.080742]"
Oc1ccc([C@H](C2(O)CCCCC2)C[NH+](C)C)cc1,"[-0.580724, 0.332254, -0.249865, -0.113617, 0.03516, -0.117602, 0.330225, -0.641018, -0.229728, -0.115825, -0.128962, -0.118841, -0.231546, -0.067021, 0.080838, -0.241565, -0.238543, -0.118317, -0.227081, 0.466217, 0.139781, 0.112211, 0.095269, 0.413983, 0.084806, 0.085369, 0.074313, 0.069748, 0.067796, 0.074202, 0.075647, 0.072368, 0.089326, 0.093224, 0.112182, 0.098771, 0.335867, 0.13666, 0.144416, 0.148014, 0.136968, 0.122109, 0.149365, 0.113404, 0.129762]"
S(=O)(=O)(N=C(N)CCSCc1nc(NC(=[NH2+])N)sc1)N,"[1.412418, -0.69986, -0.682095, -0.759886, 0.582297, -0.646376, -0.228961, -0.123088, -0.169197, -0.197643, 0.244493, -0.449472, 0.328287, -0.42929, 0.70227, -0.670652, -0.69988, 0.065966, -0.289678, -0.836441, 0.379266, 0.393474, 0.120547, 0.1234, 0.116983, 0.102928, 0.13005, 0.13173, 0.395411, 0.354013, 0.432871, 0.413513, 0.424455, 0.194423, 0.412591, 0.421134]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)CC[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CO)[C@H](O)C1)C[C@@H]2O,"[-0.204839, 0.198716, 0.043984, -0.374343, 0.163291, -0.316439, 0.516394, -0.646838, -0.247785, -0.028466, -0.183928, -0.133011, -0.100684, -0.046731, 0.093446, -0.38704, 0.108276, -0.574794, 0.41492, -0.500921, 0.000368, -0.600616, 0.196865, -0.631306, -0.236774, -0.261649, 0.171617, -0.567869, 0.129283, 0.128559, 0.123875, 0.139163, 0.139953, 0.11726, 0.107815, 0.102766, 0.085612, 0.094183, 0.090281, 0.078143, 0.134592, 0.123496, 0.12964, 0.4351, 0.102611, 0.118268, 0.425574, 0.054338, 0.423937, 0.102485, 0.097817, 0.099316, 0.102955, 0.067108, 0.382023]"
Clc1ccc([C@H](O[C@@H]2CC[N@@H+](CCCC([O-])=O)CC2)c2ncccc2)cc1,"[-0.159973, 0.15459, -0.159412, -0.123642, 0.041632, 0.086863, -0.327475, 0.188344, -0.221975, -0.032073, -0.015711, -0.03923, -0.132265, -0.272737, 0.751305, -0.840534, -0.855734, -0.034493, -0.218781, 0.192436, -0.400076, 0.097262, -0.146292, -0.024055, -0.184018, -0.120975, -0.162923, 0.133325, 0.126154, 0.068118, 0.05469, 0.106569, 0.114542, 0.119236, 0.113711, 0.33245, 0.115236, 0.101978, 0.099274, 0.081967, 0.102082, 0.114497, 0.123883, 0.11087, 0.104871, 0.110361, 0.094846, 0.128064, 0.122771, 0.130879, 0.110838, 0.13873]"
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.695287, 0.736835, -0.490492, 0.55662, -0.569092, 0.082201, 0.036143, -0.128633, -0.091259, -0.101975, -0.087021, -0.144475, 0.034814, -0.136681, -0.094023, -0.104093, -0.089304, -0.135802, -0.492951, 0.414442, 0.119197, 0.11237, 0.110161, 0.11073, 0.114122, 0.114141, 0.109657, 0.108675, 0.109866, 0.108166, 0.382949]"
Clc1cc2c(cc1)N=C(C)NS2(=O)=O,"[-0.128482, 0.152223, -0.13996, -0.198337, 0.263786, -0.132988, -0.113937, -0.6061, 0.53714, -0.448265, -0.518721, 1.262505, -0.636938, -0.623063, 0.165283, 0.136672, 0.147625, 0.157802, 0.149031, 0.161154, 0.41357]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4)noc3C)[C@@H]12,"[-0.188646, 0.226813, -0.405587, -0.392889, -0.068305, 0.693048, -0.785908, -0.831109, -0.217614, 0.493674, -0.529476, 0.01101, -0.412565, 0.597962, -0.603327, -0.290107, 0.198294, 0.029303, -0.108823, -0.100783, -0.091258, -0.096456, -0.125993, -0.328579, -0.06771, 0.347618, -0.437358, 0.041729, 0.129967, 0.130262, 0.115719, 0.128588, 0.134951, 0.117879, 0.111981, 0.126984, 0.274776, 0.121378, 0.113378, 0.110476, 0.112249, 0.113788, 0.151335, 0.168017, 0.177993, 0.103323]"
[O-]C(=O)/C=C/c1nc(/C(c2ccc(C)cc2)=C/C[NH+]2CCCC2)ccc1,"[-0.824525, 0.754133, -0.8247, -0.227416, -0.163791, 0.276299, -0.478863, 0.240892, -0.004517, 0.047464, -0.131794, -0.156255, 0.159092, -0.375078, -0.151709, -0.13928, -0.17278, -0.027169, -0.008727, -0.032448, -0.138482, -0.134825, -0.027149, -0.198658, -0.011634, -0.18909, 0.150266, 0.124757, 0.11029, 0.112363, 0.119858, 0.118066, 0.118181, 0.115808, 0.11128, 0.132359, 0.118466, 0.101533, 0.344591, 0.11161, 0.113896, 0.092089, 0.083306, 0.08485, 0.094166, 0.106534, 0.09388, 0.13341, 0.118781, 0.130673]"
s1c2c(c(N3CC[NH+](CCCCOc4cc5[nH]c(=O)ccc5cc4)CC3)ccc2)cc1,"[0.015052, 0.01977, -0.027616, 0.141222, -0.211039, -0.05361, -0.06417, -0.012746, -0.032413, -0.152662, -0.160663, 0.060324, -0.27261, 0.302022, -0.343976, 0.247482, -0.374783, 0.585046, -0.746091, -0.293257, -0.02856, -0.047228, -0.082317, -0.253498, -0.065088, -0.055804, -0.208884, -0.077964, -0.163921, -0.159533, -0.163177, 0.081035, 0.10482, 0.117605, 0.128559, 0.335445, 0.115573, 0.105943, 0.088176, 0.102016, 0.083505, 0.092961, 0.076336, 0.084943, 0.162068, 0.37877, 0.147681, 0.128975, 0.126212, 0.133957, 0.119655, 0.13048, 0.107418, 0.079218, 0.120484, 0.108788, 0.124634, 0.128237, 0.1672]"
O(c1ccc(OCCCC)cc1)CCC[NH+]1CCOCC1,"[-0.286782, 0.248162, -0.198469, -0.186014, 0.219391, -0.35587, 0.073453, -0.161569, -0.071695, -0.32298, -0.183072, -0.220196, 0.076219, -0.194241, -0.041426, -0.002185, -0.092922, 0.032383, -0.337145, 0.034746, -0.093544, 0.131108, 0.137294, 0.058858, 0.05891, 0.078488, 0.080852, 0.065941, 0.065754, 0.097886, 0.09459, 0.098238, 0.139521, 0.126369, 0.073287, 0.075243, 0.101431, 0.111177, 0.115758, 0.122693, 0.332169, 0.13581, 0.132691, 0.078721, 0.103569, 0.101218, 0.07884, 0.136495, 0.130845]"
FC(F)(F)c1cc([N+]([O-])=O)c(C(=O)C2C(=O)CCCC2=O)cc1,"[-0.25239, 0.764505, -0.246991, -0.249868, -0.095994, -0.10734, 0.054525, 0.586733, -0.380492, -0.378953, -0.048365, 0.470621, -0.442921, -0.359125, 0.552369, -0.521046, -0.279388, -0.088558, -0.275925, 0.550794, -0.51401, -0.068906, -0.046767, 0.17649, 0.169997, 0.128125, 0.140537, 0.104253, 0.090558, 0.126963, 0.14187, 0.145223, 0.153477]"
S(=O)(=O)(N(CCC)CCC)c1ccc(C([O-])=O)cc1,"[1.148444, -0.656502, -0.653455, -0.322313, -0.006687, -0.098855, -0.322869, -0.012253, -0.108652, -0.3203, -0.131799, -0.064708, -0.11075, -0.010883, 0.709262, -0.810782, -0.811392, -0.103259, -0.068, 0.080484, 0.072912, 0.073791, 0.074655, 0.102907, 0.10109, 0.101408, 0.067744, 0.090531, 0.074263, 0.074704, 0.10047, 0.10271, 0.1016, 0.134513, 0.13401, 0.132538, 0.135426]"
O=C(OCC[NH+]1CCCCC1)c1c2oc(-c3ccccc3)c(C)c(=O)c2ccc1,"[-0.586432, 0.627305, -0.272776, 0.033205, -0.074024, -0.012683, -0.036867, -0.149287, -0.12524, -0.153774, -0.032531, -0.167228, 0.246577, -0.174419, 0.217291, 0.010728, -0.114511, -0.095936, -0.085338, -0.093948, -0.120986, -0.100462, -0.333984, 0.422957, -0.602982, -0.138278, -0.043872, -0.105975, -0.051694, 0.107332, 0.096809, 0.125838, 0.121241, 0.342572, 0.116096, 0.116259, 0.097607, 0.086946, 0.075694, 0.076069, 0.083696, 0.101356, 0.111089, 0.112802, 0.119725, 0.115613, 0.111764, 0.1143, 0.123909, 0.121402, 0.121077, 0.12717, 0.119299, 0.131116, 0.138382]"
O=C1[C@@H]2Oc3c(O)ccc4c3[C@]23[C@](O)([C@H]([N@@H+](C)CC3)C4)CC1,"[-0.545967, 0.503372, 0.045058, -0.290959, 0.103767, 0.2265, -0.54741, -0.230918, -0.152373, 0.06007, -0.125168, 0.005481, 0.264323, -0.582906, 0.023397, 0.008469, -0.243363, -0.027129, -0.196525, -0.213986, -0.207709, -0.25188, 0.136722, 0.469736, 0.142043, 0.118959, 0.443078, 0.122905, 0.327594, 0.148028, 0.143234, 0.141679, 0.123998, 0.104317, 0.105122, 0.118713, 0.120267, 0.11463, 0.105543, 0.124146, 0.124622, 0.140522]"
Clc1c(S(=O)(=O)N)cc2c(c1)N[C@H](C)N(c1c(C)cccc1)C2=O,"[-0.093166, 0.190711, -0.246622, 1.293306, -0.690966, -0.656987, -0.830723, -0.027651, -0.179667, 0.294919, -0.275028, -0.389856, 0.314926, -0.424654, -0.253488, 0.108848, 0.09339, -0.373499, -0.149702, -0.094005, -0.100436, -0.169593, 0.527907, -0.657864, 0.407486, 0.398213, 0.126251, 0.179809, 0.367657, 0.077462, 0.126871, 0.129375, 0.134626, 0.12035, 0.126403, 0.129269, 0.113629, 0.108246, 0.113443, 0.13081]"
Clc1ccc([C@@H](O[C@@H]2CC[N@@H+](CCCC([O-])=O)CC2)c2ncccc2)cc1,"[-0.157047, 0.14917, -0.157901, -0.117794, 0.043626, 0.080656, -0.318383, 0.191402, -0.217662, -0.036883, -0.012999, -0.042086, -0.129858, -0.274338, 0.750143, -0.853639, -0.843023, -0.03657, -0.225574, 0.200514, -0.449437, 0.109632, -0.152796, -0.026513, -0.168853, -0.109944, -0.162037, 0.136784, 0.117302, 0.066234, 0.050767, 0.112757, 0.112675, 0.122979, 0.1139, 0.330898, 0.12023, 0.10182, 0.082623, 0.100547, 0.100339, 0.114127, 0.117687, 0.116871, 0.1141, 0.110416, 0.090411, 0.12779, 0.122782, 0.127406, 0.118876, 0.137876]"
Clc1c([C@@](O)(c2ccccc2)CC[NH+](C)C)cccc1,"[-0.09692, 0.110064, -0.058328, 0.303436, -0.595386, 0.024457, -0.13611, -0.094021, -0.109239, -0.097057, -0.12924, -0.269113, -0.05262, 0.124273, -0.25811, -0.252265, -0.105732, -0.101034, -0.07616, -0.163487, 0.421426, 0.090153, 0.108658, 0.105325, 0.106917, 0.104295, 0.094363, 0.114946, 0.099796, 0.123621, 0.332775, 0.144859, 0.140237, 0.139256, 0.149248, 0.136126, 0.143654, 0.11382, 0.11424, 0.117548, 0.131331]"
O[C@@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCCC1,"[-0.614957, 0.286682, 0.013004, -0.128796, -0.100355, -0.108877, -0.1005, -0.130277, -0.041247, -0.145082, -0.11702, -0.118103, -0.122574, -0.149731, -0.264798, -0.045262, 0.031113, -0.04718, -0.147764, -0.129355, -0.14809, -0.046593, 0.425625, 0.109562, 0.10489, 0.101887, 0.105642, 0.103011, 0.058713, 0.070163, 0.066345, 0.064321, 0.06351, 0.061422, 0.058787, 0.066796, 0.058472, 0.070755, 0.073837, 0.098038, 0.119223, 0.098432, 0.108557, 0.326284, 0.108984, 0.109305, 0.083622, 0.092261, 0.079924, 0.083714, 0.082109, 0.096127, 0.110456, 0.114989]"
S(=O)(=O)(N)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1,"[1.278708, -0.666177, -0.667793, -0.833954, -0.133351, -0.058021, -0.144002, 0.16316, 0.12057, -0.339383, -0.032171, 0.763293, -0.255508, -0.254568, -0.240726, -0.261709, 0.116153, 0.01674, -0.12005, -0.152408, 0.169737, -0.380875, -0.156064, -0.127391, -0.143407, -0.056436, 0.412743, 0.403554, 0.138633, 0.148203, 0.178937, 0.11656, 0.114051, 0.122619, 0.120755, 0.121383, 0.116508, 0.118039, 0.143421, 0.140226]"
O=C(NCC[NH+](CC)CC)c1ccc(N)cc1,"[-0.693172, 0.558366, -0.392305, 0.004777, -0.080356, -0.017545, 0.010764, -0.359819, 0.016747, -0.362895, -0.11544, -0.096584, -0.229794, 0.313235, -0.720581, -0.231707, -0.096032, 0.348409, 0.080601, 0.099984, 0.109515, 0.12162, 0.339115, 0.104001, 0.11342, 0.126379, 0.116004, 0.130696, 0.101359, 0.108321, 0.137324, 0.119997, 0.118094, 0.115308, 0.126249, 0.365958, 0.366443, 0.129696, 0.113846]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]12,"[-0.195482, 0.230149, -0.393611, -0.40806, -0.064683, 0.694075, -0.833206, -0.785263, -0.226018, 0.496489, -0.538657, 0.010436, -0.406223, 0.588797, -0.650647, -0.082093, -0.261369, 0.263072, -0.248528, -0.068868, -0.146208, -0.073924, -0.221955, 0.049551, 0.133635, 0.128578, 0.117136, 0.123572, 0.129756, 0.12761, 0.108969, 0.128165, 0.323966, 0.12632, 0.133837, 0.135515, 0.109839, 0.105696, 0.105874, 0.130329, 0.103428]"
[O-]C(=O)[C@H](c1ccc(CC(C)C)cc1)C,"[-0.808739, 0.715523, -0.868638, -0.102075, 0.084394, -0.14951, -0.154853, 0.101683, -0.207131, 0.132136, -0.363324, -0.368362, -0.156004, -0.164488, -0.333898, 0.080483, 0.105991, 0.107797, 0.081701, 0.083495, 0.041286, 0.104044, 0.103092, 0.095045, 0.104374, 0.100039, 0.101124, 0.11065, 0.108739, 0.105954, 0.106529, 0.102944]"
ClCCN(c1cc2nc(CCCC([O-])=O)n(C)c2cc1)CCCl,"[-0.230854, -0.045134, -0.041956, -0.214001, 0.159152, -0.239638, 0.167163, -0.632553, 0.339023, -0.220837, -0.087542, -0.280177, 0.753674, -0.833053, -0.87044, -0.02751, -0.221156, 0.066752, -0.161871, -0.184078, -0.042553, -0.045361, -0.223627, 0.113429, 0.112784, 0.084011, 0.069592, 0.135298, 0.114185, 0.110315, 0.067417, 0.08251, 0.104158, 0.116623, 0.133778, 0.1158, 0.130527, 0.126501, 0.127431, 0.086874, 0.061212, 0.109537, 0.114594]"
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H]([NH3+])c2ccccc2)C(C([O-])=O)=C(C)C1,"[-0.156618, 0.029057, -0.16657, 0.506967, -0.526578, -0.00505, -0.394437, 0.534985, -0.626441, 0.023091, -0.446834, 0.028489, -0.144423, -0.081739, -0.086469, -0.088627, -0.138146, -0.061043, 0.691833, -0.799802, -0.807131, 0.076624, -0.36028, -0.173441, 0.117628, 0.106927, 0.366802, 0.137601, 0.400255, 0.40711, 0.402259, 0.12698, 0.112547, 0.110119, 0.114332, 0.133652, 0.127236, 0.12416, 0.121608, 0.119343, 0.144026]"
S(=O)(=O)(C[C@@H](N1C(=O)c2c(NC(=O)C)cccc2C1=O)c1cc(OCC)c(OC)cc1)C,"[1.266811, -0.704179, -0.691893, -0.393515, 0.149374, -0.270928, 0.526861, -0.499373, -0.197685, 0.275304, -0.406259, 0.693774, -0.678462, -0.500072, -0.176986, -0.043036, -0.096059, -0.05459, 0.521118, -0.498891, 0.011683, -0.243001, 0.153618, -0.278005, 0.119191, -0.372628, 0.149968, -0.198869, -0.134488, -0.20774, -0.132189, -0.552151, 0.198989, 0.167401, 0.078781, 0.319839, 0.17858, 0.157572, 0.183726, 0.135665, 0.130665, 0.131291, 0.133884, 0.055734, 0.065609, 0.113942, 0.112688, 0.117113, 0.102711, 0.103729, 0.115612, 0.134059, 0.111228, 0.218281, 0.211335, 0.184861]"
S(Cc1oc(C[NH+](C)C)cc1)CCN/C(NC)=C/[N+]([O-])=O,"[-0.15584, -0.217022, 0.244132, -0.210879, 0.172346, -0.126699, 0.086971, -0.245659, -0.246045, -0.224991, -0.250852, -0.168862, 0.039988, -0.346788, 0.41631, -0.31727, -0.177223, -0.364708, 0.657349, -0.65046, -0.589444, 0.13351, 0.144988, 0.14638, 0.149629, 0.332925, 0.140146, 0.148353, 0.143617, 0.142895, 0.150376, 0.133843, 0.168526, 0.158807, 0.128741, 0.106993, 0.075021, 0.099705, 0.33299, 0.328375, 0.131211, 0.105193, 0.113432, 0.159989]"
[N@H+]([C@H](Cc1ccccc1)C)(Cc1ccccc1)C,"[-0.004724, 0.164434, -0.24181, 0.110299, -0.161156, -0.095158, -0.112786, -0.09142, -0.16083, -0.396988, -0.091224, 0.063171, -0.152121, -0.088799, -0.10115, -0.091821, -0.14784, -0.249243, 0.317089, 0.094255, 0.109827, 0.112734, 0.112084, 0.10679, 0.104627, 0.105519, 0.115334, 0.127953, 0.137465, 0.128925, 0.131537, 0.125877, 0.128984, 0.110515, 0.11131, 0.111242, 0.118652, 0.130233, 0.159484, 0.14873]"
O(c1cc([C@]2(O)[C@@H](C[NH+](C)C)CCCC2)ccc1)C,"[-0.253343, 0.27348, -0.267884, 0.037566, 0.299671, -0.624857, -0.08292, -0.064506, 0.072975, -0.239252, -0.242564, -0.156, -0.119546, -0.110568, -0.227384, -0.179246, -0.061979, -0.247727, -0.127969, 0.137357, 0.419381, 0.07452, 0.102338, 0.099074, 0.317449, 0.142358, 0.14776, 0.142578, 0.146658, 0.142556, 0.149439, 0.088282, 0.084114, 0.064474, 0.07298, 0.070881, 0.066846, 0.088566, 0.096399, 0.112435, 0.110977, 0.128353, 0.101703, 0.102045, 0.112532]"
n1c2c(ncc1)cc1c(c2)[C@@H]2C[NH2+]C[C@H]1C2,"[-0.377203, 0.175156, 0.17991, -0.379645, 0.074092, 0.076594, -0.204463, 0.045781, 0.043571, -0.201029, -0.035995, -0.031075, -0.182904, -0.033377, -0.036491, -0.200708, 0.114141, 0.109995, 0.138887, 0.136478, 0.103549, 0.115546, 0.112086, 0.343466, 0.382152, 0.115225, 0.112855, 0.103865, 0.09957, 0.09997]"
[O-]C(=O)c1c(O)ccc(N=Nc2ccc(C(=O)NCCC([O-])=O)cc2)c1,"[-0.784144, 0.69552, -0.739527, -0.208074, 0.364379, -0.546107, -0.211334, -0.087593, 0.118121, -0.179829, -0.19164, 0.161016, -0.157975, -0.099598, -0.050637, 0.556035, -0.70009, -0.403182, 0.061807, -0.312144, 0.751241, -0.822119, -0.86787, -0.10082, -0.155256, -0.106177, 0.39703, 0.140674, 0.110702, 0.131156, 0.124885, 0.36229, 0.072271, 0.070463, 0.119095, 0.121389, 0.127356, 0.124082, 0.114602]"
[O-]C(=O)[C@@H]([NH3+])[C@H](O)C,"[-0.78659, 0.669471, -0.786199, -0.017224, -0.431958, 0.277835, -0.634176, -0.41555, 0.112426, 0.379869, 0.397045, 0.378283, 0.038001, 0.456625, 0.11822, 0.125476, 0.118445]"
O(c1cc(N[C@H](CCC[NH3+])C)c2ncccc2c1)C,"[-0.242935, 0.281602, -0.308852, 0.193466, -0.516959, 0.219279, -0.182487, -0.16155, 0.055193, -0.446915, -0.376234, 0.104427, -0.403682, 0.100175, -0.150321, -0.091692, 0.060725, -0.302389, -0.131876, 0.148171, 0.289971, 0.021984, 0.08475, 0.086933, 0.085661, 0.086242, 0.091683, 0.089283, 0.396608, 0.392858, 0.397753, 0.103882, 0.111093, 0.110513, 0.086874, 0.124954, 0.127144, 0.140018, 0.10611, 0.11404, 0.104501]"
Clc1c(O)c(O)cc2c1CC[NH2+]C[C@@H]2c1ccc(O)cc1,"[-0.096159, -0.021991, 0.123706, -0.509716, 0.227164, -0.525023, -0.26709, 0.025443, -0.020019, -0.187631, 0.002793, -0.215027, -0.032482, -0.06489, 0.038192, -0.123613, -0.252951, 0.331043, -0.586465, -0.235418, -0.114844, 0.450379, 0.444666, 0.126544, 0.100707, 0.1115, 0.111569, 0.105576, 0.383251, 0.382521, 0.108495, 0.105534, 0.096613, 0.11565, 0.139791, 0.476044, 0.134694, 0.111447]"
O(c1ccc(/C(c2ccccc2)=C(\c2ccccc2)CC)cc1)CC[NH+](C)C,"[-0.267176, 0.256066, -0.23954, -0.109413, 0.04505, -0.061183, 0.079212, -0.147709, -0.094071, -0.113635, -0.097456, -0.14787, 0.011286, 0.071951, -0.149276, -0.098654, -0.115206, -0.100642, -0.140835, -0.11004, -0.315605, -0.115354, -0.219352, 0.032049, -0.073983, 0.078245, -0.251811, -0.239657, 0.129174, 0.109922, 0.10941, 0.103921, 0.104075, 0.106486, 0.108992, 0.111737, 0.105599, 0.105235, 0.104325, 0.107501, 0.072201, 0.07888, 0.100079, 0.102553, 0.096657, 0.111225, 0.131112, 0.094, 0.084036, 0.119052, 0.125868, 0.34061, 0.143272, 0.151424, 0.147007, 0.146022, 0.139494, 0.144742]"
Fc1ccc([C@@]2(CCC[NH+](C)C)OCc3c2ccc(C#N)c3)cc1,"[-0.174327, 0.294235, -0.228988, -0.09535, -0.005213, 0.234379, -0.210679, -0.143765, -0.038659, 0.074332, -0.245676, -0.244447, -0.337771, 0.032473, 0.047755, -0.004738, -0.115342, -0.104228, 0.032927, 0.327016, -0.524286, -0.145134, -0.107409, -0.227791, 0.14486, 0.110833, 0.104768, 0.099078, 0.075262, 0.094501, 0.115976, 0.105842, 0.335118, 0.14091, 0.147746, 0.143785, 0.139319, 0.145922, 0.141224, 0.08631, 0.079654, 0.1388, 0.137236, 0.148627, 0.12648, 0.148434]"
O=C(N(c1c(C)cccc1)CC)/C=C\C,"[-0.670731, 0.564405, -0.191973, 0.11041, 0.085275, -0.367487, -0.158156, -0.101667, -0.10152, -0.175047, 0.028476, -0.360621, -0.297436, 0.053868, -0.34184, 0.125571, 0.122111, 0.121425, 0.11287, 0.105612, 0.109491, 0.126343, 0.086247, 0.076473, 0.11904, 0.109613, 0.103591, 0.138019, 0.099796, 0.115741, 0.123765, 0.128332]"
O(c1ccc(COCCOC(C)C)cc1)C[C@H](O)C[NH2+]C(C)C,"[-0.266892, 0.256706, -0.240277, -0.11931, 0.035732, 0.032508, -0.307488, 0.028078, 0.022222, -0.368883, 0.29207, -0.408721, -0.403202, -0.125724, -0.218483, -0.016217, 0.199033, -0.604611, -0.070235, -0.235865, 0.249803, -0.402334, -0.399063, 0.129633, 0.115376, 0.063952, 0.06593, 0.062225, 0.077134, 0.061619, 0.064933, 0.029615, 0.118608, 0.111199, 0.124026, 0.112654, 0.11938, 0.117096, 0.102701, 0.132582, 0.086961, 0.085135, 0.062888, 0.432543, 0.126674, 0.118322, 0.339565, 0.363366, 0.07765, 0.135279, 0.122185, 0.129273, 0.126457, 0.126113, 0.130085]"
Clc1ccc(Cc2nn([C@@H]3CC[N@@H+](C)CCC3)c(=O)c3c2cccc3)cc1,"[-0.157869, 0.148832, -0.159676, -0.129339, 0.105446, -0.24201, 0.18994, -0.321991, 0.016362, 0.106569, -0.208275, -0.040901, 0.06377, -0.258404, -0.046233, -0.143083, -0.192646, 0.447024, -0.622081, -0.064092, 0.015045, -0.109754, -0.063088, -0.075169, -0.0891, -0.126973, -0.159606, 0.136451, 0.121137, 0.118302, 0.115584, 0.079961, 0.110919, 0.108714, 0.119176, 0.113839, 0.336592, 0.145521, 0.140291, 0.139935, 0.110609, 0.108812, 0.103968, 0.097367, 0.093124, 0.092232, 0.112508, 0.120001, 0.123002, 0.113051, 0.118632, 0.137572]"
S(=O)(=O)([N-]C(=O)NC(C)C)c1c(Nc2cc(C)ccc2)ccnc1,"[1.257984, -0.679032, -0.729413, -0.872925, 0.751772, -0.77135, -0.515635, 0.272947, -0.394377, -0.389301, -0.28495, 0.310214, -0.363662, 0.231499, -0.251942, 0.177582, -0.375119, -0.185603, -0.076465, -0.208178, -0.252297, 0.138554, -0.467483, 0.137881, 0.327487, 0.041917, 0.113966, 0.108511, 0.112961, 0.116074, 0.10693, 0.114503, 0.312321, 0.126529, 0.120236, 0.120694, 0.119451, 0.110006, 0.108626, 0.129989, 0.144648, 0.102255, 0.1022]"
S(=O)(=O)(N)Cc1noc2c1cccc2,"[1.328864, -0.685186, -0.662618, -0.835373, -0.395683, 0.226099, -0.296486, -0.083408, 0.209127, -0.094443, -0.088899, -0.115017, -0.061931, -0.193903, 0.415897, 0.414736, 0.195765, 0.212777, 0.121827, 0.11742, 0.120416, 0.150021]"
O(c1c2c(ccc1)cccc2)C[C@H](O)C[NH2+]C(C)C,"[-0.241135, 0.219268, -0.038499, 0.078908, -0.191802, -0.070901, -0.25883, -0.145798, -0.097546, -0.103281, -0.129795, -0.018065, 0.193201, -0.599563, -0.074382, -0.219081, 0.241764, -0.407313, -0.404614, 0.112426, 0.111321, 0.13189, 0.11276, 0.105245, 0.109025, 0.110339, 0.089361, 0.089021, 0.064454, 0.425904, 0.117114, 0.129647, 0.3635, 0.33998, 0.081725, 0.129027, 0.135498, 0.124082, 0.122106, 0.130168, 0.132869]"
O=C1C=C2C(=C)C[C@@H]3[C@@H]([C@@]2(C)C=C1)CC[C@]1(C)C(=O)CC[C@@H]31,"[-0.646705, 0.514345, -0.295135, 0.102968, 0.12271, -0.37068, -0.200679, -0.029329, -0.044555, 0.106476, -0.377563, -0.026726, -0.253264, -0.152181, -0.164461, 0.032332, -0.36402, 0.512744, -0.577732, -0.279154, -0.157522, -0.040957, 0.1351, 0.142097, 0.142094, 0.098696, 0.098044, 0.069899, 0.068248, 0.128063, 0.11672, 0.128776, 0.117337, 0.1374, 0.080396, 0.086168, 0.080473, 0.083677, 0.124694, 0.120849, 0.122886, 0.131298, 0.132636, 0.089995, 0.086571, 0.066971]"
Clc1cc2c(cc1)N=C(NC)C[N+]([O-])=C2c1ccccc1,"[-0.153197, 0.140815, -0.181288, -0.056034, 0.205682, -0.151673, -0.145256, -0.570754, 0.3989, -0.307106, -0.16128, -0.198806, 0.338812, -0.641638, 0.056274, 0.037415, -0.126712, -0.09149, -0.092794, -0.089167, -0.124369, 0.133653, 0.125464, 0.138388, 0.344521, 0.090394, 0.094146, 0.119507, 0.144739, 0.160275, 0.116518, 0.109588, 0.110759, 0.109742, 0.115972]"
s1nc(N2CC[NH+](C[C@H]3[C@H](CN4C(=O)[C@H]5[C@@H](C4=O)[C@H]4C[C@@H]5CC4)CCCC3)CC2)c2c1cccc2,"[0.110675, -0.487575, 0.310311, -0.210329, -0.051294, -0.06161, -0.006389, -0.087576, -0.018225, -0.021612, -0.043107, -0.211041, 0.538211, -0.570336, -0.167289, -0.170179, 0.542969, -0.575636, 0.020752, -0.214156, 0.015857, -0.154794, -0.157302, -0.160387, -0.121515, -0.125943, -0.166819, -0.065027, -0.046631, -0.057783, 0.015773, -0.133555, -0.070973, -0.104884, -0.109885, 0.108769, 0.089774, 0.126867, 0.139503, 0.333717, 0.111029, 0.11852, 0.073749, 0.06048, 0.095907, 0.091621, 0.125463, 0.127156, 0.072392, 0.109028, 0.079081, 0.07354, 0.079816, 0.082512, 0.079963, 0.082561, 0.067901, 0.086947, 0.063996, 0.075663, 0.073702, 0.069907, 0.084037, 0.084128, 0.138436, 0.12343, 0.089573, 0.109966, 0.131056, 0.113134, 0.114381, 0.1296]"
O=C(Nc1c(C)cccc1C)[C@H]1[N@@H+](C)CCCC1,"[-0.606487, 0.540445, -0.405029, 0.091827, 0.084166, -0.367024, -0.168222, -0.09388, -0.171616, 0.084849, -0.366495, -0.040566, 0.078687, -0.2637, -0.052091, -0.154967, -0.123976, -0.173452, 0.356275, 0.121105, 0.121528, 0.117897, 0.111972, 0.107703, 0.1118, 0.123945, 0.124822, 0.117502, 0.149936, 0.330517, 0.13765, 0.144241, 0.137117, 0.113519, 0.112894, 0.10398, 0.08738, 0.087284, 0.081113, 0.096445, 0.110908]"
N1=C([C@@H]2c3c(cccc3)CCC2)NCC1,"[-0.602833, 0.404057, -0.094785, 0.032059, 0.067852, -0.161638, -0.113688, -0.107905, -0.161813, -0.166886, -0.109469, -0.137409, -0.461206, 0.010995, 0.013567, 0.097349, 0.108242, 0.105082, 0.106614, 0.103733, 0.082828, 0.088549, 0.071701, 0.070277, 0.079249, 0.06355, 0.333272, 0.072087, 0.060415, 0.072725, 0.073427]"
S[C@H](C([O-])=O)[C@H](S)C([O-])=O,"[-0.329813, -0.081348, 0.699699, -0.82302, -0.773057, -0.080362, -0.298297, 0.715797, -0.832672, -0.782611, 0.180824, 0.11276, 0.115931, 0.176169]"
[O-]C(=O)C[N+](C)(C)C,"[-0.803182, 0.722643, -0.803732, -0.225953, 0.285381, -0.275927, -0.274649, -0.279035, 0.142944, 0.139511, 0.152214, 0.158348, 0.144417, 0.152286, 0.15722, 0.14512, 0.1547, 0.153759, 0.153934]"
[O-]C(=O)CC1(C[NH3+])CCCCC1,"[-0.888747, 0.748381, -0.78041, -0.355255, 0.144906, -0.020877, -0.43842, -0.174159, -0.112909, -0.121981, -0.120938, -0.192337, 0.117935, 0.118723, 0.095437, 0.098712, 0.381019, 0.400312, 0.398867, 0.080347, 0.067907, 0.067012, 0.068468, 0.059213, 0.065017, 0.068699, 0.059572, 0.081188, 0.084318]"
O=C(OCC)[C@]1(c2ccccc2)CC[N@@H+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1,"[-0.598755, 0.597624, -0.277158, 0.121547, -0.367895, -0.023887, 0.048482, -0.144071, -0.089932, -0.101419, -0.092741, -0.135724, -0.205162, -0.02925, -0.009243, -0.039292, -0.22334, 0.051991, 0.323341, -0.50415, 0.046939, -0.13731, -0.088896, -0.097258, -0.087788, -0.147376, 0.045585, -0.131721, -0.084058, -0.10038, -0.08423, -0.143987, -0.029215, -0.207541, 0.069364, 0.081432, 0.113479, 0.116859, 0.126512, 0.115625, 0.109531, 0.108216, 0.110465, 0.111077, 0.110592, 0.11553, 0.128, 0.112911, 0.33074, 0.126283, 0.092481, 0.127789, 0.140768, 0.110508, 0.112678, 0.106702, 0.109829, 0.129769, 0.114913, 0.109009, 0.106362, 0.110825, 0.110789, 0.12963, 0.117371, 0.110462, 0.119768]"
Clc1c(Cl)cccc1[C@@H]1C(C(=O)OCOC(=O)CCC)=C(C)NC(C)=C1C(=O)OC,"[-0.090207, 0.042793, 0.097116, -0.126701, -0.155124, -0.071777, -0.133631, 0.027801, 0.011584, -0.274419, 0.615017, -0.600797, -0.305968, 0.241119, -0.319216, 0.67533, -0.615574, -0.297173, -0.0487, -0.33103, 0.320655, -0.414349, -0.337196, 0.332381, -0.411697, -0.278184, 0.594934, -0.641927, -0.237509, -0.120798, 0.137441, 0.117196, 0.114629, 0.065833, 0.08081, 0.097596, 0.13468, 0.123394, 0.068222, 0.078415, 0.104441, 0.107111, 0.100446, 0.141302, 0.144616, 0.136602, 0.355607, 0.144141, 0.142453, 0.14174, 0.10485, 0.109895, 0.101826]"
Oc1c(O)ccc([C@@H](O)C[NH2+]C(C)C)c1,"[-0.548916, 0.212886, 0.195495, -0.534837, -0.231216, -0.151567, 0.007477, 0.211539, -0.606781, -0.06926, -0.236445, 0.246256, -0.398345, -0.39804, -0.265723, 0.456087, 0.463756, 0.143197, 0.104344, 0.05241, 0.439681, 0.119784, 0.111375, 0.360917, 0.339596, 0.076904, 0.133084, 0.120172, 0.130247, 0.12902, 0.125971, 0.126361, 0.134569]"
Clc1cc2c(cc1)Sc1c(cccc1)N2CCC[N@H+]1CC[N@@H+](C)CC1,"[-0.144502, 0.160107, -0.230288, 0.155623, -0.020441, -0.103687, -0.168821, -0.053948, -0.015831, 0.130595, -0.167919, -0.093948, -0.099244, -0.130562, -0.245139, -0.013165, -0.186246, -0.046579, -0.00866, -0.067619, -0.073699, 0.038024, -0.251654, -0.075438, -0.072988, 0.148114, 0.132465, 0.143626, 0.127519, 0.110485, 0.113478, 0.123278, 0.088296, 0.061675, 0.105718, 0.104225, 0.131655, 0.113865, 0.345334, 0.131734, 0.151412, 0.148686, 0.140056, 0.347896, 0.155295, 0.143473, 0.141953, 0.15731, 0.131016, 0.144151, 0.143309]"
Oc1ccc([C@@H](C2(O)CCCCC2)C[NH+](C)C)cc1,"[-0.579435, 0.329831, -0.223091, -0.124603, 0.036874, -0.116916, 0.338003, -0.656457, -0.225914, -0.109611, -0.123013, -0.111112, -0.225941, -0.069161, 0.082434, -0.235121, -0.242524, -0.116196, -0.244752, 0.467833, 0.128674, 0.119852, 0.096352, 0.418021, 0.090171, 0.082642, 0.056947, 0.068894, 0.064558, 0.063626, 0.068084, 0.072803, 0.09373, 0.089317, 0.116035, 0.098703, 0.335452, 0.136253, 0.12113, 0.147603, 0.137153, 0.147877, 0.143681, 0.112385, 0.138927]"
N1=C(N)N2c3c(cccc3)Cc3c(cccc3)[C@@H]2C1,"[-0.721924, 0.541416, -0.712825, -0.280339, 0.121176, 0.041428, -0.144058, -0.098349, -0.098105, -0.165067, -0.199575, 0.071177, -0.008497, -0.147021, -0.104743, -0.104449, -0.157169, 0.096155, 0.006902, 0.365874, 0.387271, 0.113448, 0.110797, 0.108899, 0.123643, 0.10844, 0.097634, 0.112009, 0.106962, 0.107383, 0.111327, 0.060229, 0.073064, 0.076886]"
Brc1c(C)c(NC(=O)C[NH+](CC([O-])=O)CC([O-])=O)c(C)cc1C,"[-0.118348, -0.020166, 0.05347, -0.361735, 0.097067, -0.400324, 0.572981, -0.624785, -0.201369, 0.066229, -0.217122, 0.710863, -0.815047, -0.761547, -0.21744, 0.715386, -0.811314, -0.766714, 0.092835, -0.36691, -0.219634, 0.12918, -0.371191, 0.123533, 0.126316, 0.122608, 0.368457, 0.181262, 0.158432, 0.274, 0.150597, 0.164679, 0.165398, 0.141037, 0.123889, 0.117773, 0.126227, 0.123674, 0.127437, 0.120206, 0.120109]"
O=C1N([C@H]2C(=O)NC(=O)CC2)C(=O)c2c1c(N)ccc2,"[-0.552765, 0.527567, -0.275123, 0.013649, 0.577411, -0.585518, -0.47273, 0.648416, -0.639042, -0.283333, -0.154341, 0.524594, -0.544919, -0.056187, -0.251966, 0.345827, -0.618478, -0.20211, -0.051382, -0.12056, 0.132869, 0.40784, 0.153231, 0.141933, 0.115656, 0.099101, 0.349242, 0.382093, 0.143562, 0.122238, 0.123227]"
O=C(Nc1ccc(O)cc1)C,"[-0.742201, 0.672186, -0.41738, 0.202307, -0.174407, -0.235079, 0.314491, -0.576494, -0.217114, -0.179856, -0.482472, 0.351929, 0.136783, 0.144276, 0.46356, 0.132572, 0.118132, 0.168262, 0.168186, 0.152318]"
[NH3+][C@H]([C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C,"[-0.47318, 0.183328, 0.08877, -0.229357, 0.052917, -0.195235, 0.049941, -0.210232, -0.192243, 0.048033, -0.221409, -0.19412, -0.399403, 0.380667, 0.397804, 0.396416, 0.069143, 0.088989, 0.081189, 0.046143, 0.072563, 0.072163, 0.047632, 0.079735, 0.078428, 0.07223, 0.072978, 0.048318, 0.084136, 0.080165, 0.07143, 0.072134, 0.12976, 0.126558, 0.123607]"
[N@H+](Cc1c2c(ccc1)cccc2)(C/C=C/c1ccccc1)C,"[0.035677, -0.091191, 0.015291, 0.02362, 0.067358, -0.13716, -0.096109, -0.13763, -0.145156, -0.098693, -0.085318, -0.159466, -0.04205, -0.126345, -0.125456, 0.094152, -0.148118, -0.095028, -0.105599, -0.096573, -0.14955, -0.240698, 0.343179, 0.135304, 0.126492, 0.118008, 0.114595, 0.119888, 0.115379, 0.109736, 0.110161, 0.121793, 0.11872, 0.106796, 0.125796, 0.118906, 0.107717, 0.108434, 0.105308, 0.108116, 0.113865, 0.133088, 0.137761, 0.145]"
[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O,"[-0.807708, 0.644872, -0.786762, 0.281938, -0.631815, -0.363631, 0.748559, -0.88397, -0.794428, -0.36703, 0.747674, -0.881911, -0.794846, 0.387559, 0.119527, 0.131627, 0.118007, 0.13234]"
[O-]C(=O)CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@@H]3[C@]4(C)[C@H](C[C@@H](O)[C@H]3[C@@H]2CC1)C[C@H](O)CC4)C,"[-0.857913, 0.752353, -0.858503, -0.283505, -0.133926, 0.049612, -0.050594, 0.063989, -0.370483, 0.214342, -0.635997, -0.236324, -0.036743, 0.126225, -0.389203, -0.003335, -0.245828, 0.242148, -0.636528, -0.112494, -0.037399, -0.151195, -0.15906, -0.221662, 0.274734, -0.683787, -0.196354, -0.17102, -0.362763, 0.098099, 0.099319, 0.076068, 0.069782, 0.048065, 0.05112, 0.113829, 0.113283, 0.104215, 0.040742, 0.396189, 0.086665, 0.081721, 0.057489, 0.107689, 0.10822, 0.110308, 0.058894, 0.087832, 0.088211, 0.042253, 0.413828, 0.06658, 0.057178, 0.067212, 0.073206, 0.072325, 0.070836, 0.084481, 0.085085, 0.020289, 0.43196, 0.086099, 0.078347, 0.079906, 0.075019, 0.097573, 0.107118, 0.104177]"
Oc1c(O)ccc(CC[NH2+][C@@H](CCc2ccc(O)cc2)C)c1,"[-0.448315, 0.235185, 0.195325, -0.475232, -0.207813, -0.156939, 0.079469, -0.193509, -0.012348, -0.212413, 0.181083, -0.206489, -0.147071, 0.054878, -0.11002, -0.239855, 0.336165, -0.467848, -0.196421, -0.124927, -0.397799, -0.258313, 0.395275, 0.400441, 0.122694, 0.100163, 0.090784, 0.089297, 0.099202, 0.100191, 0.298174, 0.300034, 0.071301, 0.093556, 0.083397, 0.084055, 0.081984, 0.094142, 0.11781, 0.378064, 0.135993, 0.094755, 0.158176, 0.130104, 0.127362, 0.12625]"
S1C(=O)NC(=O)[C@H]1Cc1ccc(OCCN(c2ncccc2)C)cc1,"[-0.104824, 0.545168, -0.561757, -0.461902, 0.611068, -0.582609, -0.121043, -0.178173, 0.070456, -0.125058, -0.234246, 0.262425, -0.277621, 0.035097, -0.061656, -0.135406, 0.343108, -0.487037, 0.10582, -0.200779, -0.020405, -0.256238, -0.218635, -0.218841, -0.122497, 0.427114, 0.164602, 0.10291, 0.106391, 0.111922, 0.130476, 0.076282, 0.078212, 0.092807, 0.088141, 0.084048, 0.119235, 0.118515, 0.133252, 0.115221, 0.099428, 0.094761, 0.130788, 0.12148]"
Clc1c(Cl)cc(S(=O)(=O)N)cc1S(=O)(=O)N,"[-0.039258, 0.105498, 0.105716, -0.0697, -0.09274, -0.097771, 1.275023, -0.644319, -0.651002, -0.819683, -0.05934, -0.149353, 1.276495, -0.619223, -0.658377, -0.821785, 0.169264, 0.40723, 0.409671, 0.150507, 0.413228, 0.40992]"
s1c(C(=O)OC)c(NC(=O)[C@@H]([NH2+]CCC)C)c(C)c1,"[0.129798, -0.28048, 0.608482, -0.578775, -0.249583, -0.125105, 0.194343, -0.388974, 0.524978, -0.555333, 0.051144, -0.214431, -0.004613, -0.109984, -0.323654, -0.389618, 0.081656, -0.353851, -0.216531, 0.122098, 0.106903, 0.109081, 0.318962, 0.14433, 0.369267, 0.351241, 0.101052, 0.116044, 0.090111, 0.079764, 0.108027, 0.101824, 0.104293, 0.135178, 0.144015, 0.140818, 0.122859, 0.123574, 0.123886, 0.1872]"
O=C1[C@@H]2Oc3c(OC)ccc4c3[C@]23[C@H]([C@H]([N@@H+](C)CC3)C4)CC1,"[-0.543569, 0.502711, 0.040416, -0.272325, 0.10684, 0.153055, -0.227783, -0.129833, -0.220087, -0.149611, 0.067426, -0.117855, 0.0627, -0.078386, 0.107979, 0.038113, -0.247009, -0.050297, -0.193096, -0.238166, -0.12313, -0.256719, 0.102753, 0.114021, 0.104586, 0.104555, 0.130817, 0.118697, 0.097094, 0.10261, 0.341088, 0.150587, 0.139536, 0.135228, 0.120863, 0.11598, 0.095342, 0.121227, 0.117191, 0.122065, 0.094481, 0.085816, 0.131915, 0.122175]"
O=C(OOC(=O)c1ccccc1)c1ccccc1,"[-0.549564, 0.568617, -0.130546, -0.129885, 0.565023, -0.548579, -0.074949, -0.079548, -0.095333, -0.060691, -0.093484, -0.090319, -0.08065, -0.079515, -0.093777, -0.057793, -0.095242, -0.087619, 0.120603, 0.121695, 0.118642, 0.12139, 0.124844, 0.121254, 0.12125, 0.118047, 0.12135, 0.124778]"
O=C(OCC(=O)c1ccccc1)CCC/C=C1\C[C@H]2[C@H](/C=C/[C@@H](O)[C@@H](CC#CC)C)[C@@H](O)C[C@@H]2C1,"[-0.602374, 0.660913, -0.29174, -0.072803, 0.446628, -0.523871, -0.04869, -0.10733, -0.094712, -0.067166, -0.093189, -0.094567, -0.297237, -0.10201, -0.104667, -0.218378, 0.082036, -0.200908, -0.025499, -0.066461, -0.116342, -0.208337, 0.22645, -0.6741, 0.012302, -0.105007, -0.172579, -0.101466, -0.275769, -0.353406, 0.264382, -0.655333, -0.252415, 0.01551, -0.211947, 0.142841, 0.129927, 0.126059, 0.116734, 0.111555, 0.11628, 0.114093, 0.138716, 0.132797, 0.07234, 0.076462, 0.077332, 0.077101, 0.096849, 0.094082, 0.086136, 0.066588, 0.082635, 0.102428, 0.115943, 0.058114, 0.438617, 0.059202, 0.098845, 0.112383, 0.134146, 0.134012, 0.133273, 0.100582, 0.104524, 0.110682, 0.022086, 0.434068, 0.08834, 0.092571, 0.058257, 0.08775, 0.085732]"
ClCC[N@H+]([C@H](COc1ccccc1)C)Cc1ccccc1,"[-0.176502, -0.072378, -0.056816, -0.041212, 0.13362, -0.019011, -0.263889, 0.262957, -0.223189, -0.078865, -0.143732, -0.07215, -0.246449, -0.39943, -0.100785, 0.060639, -0.139482, -0.092695, -0.096397, -0.090786, -0.148278, 0.130486, 0.142707, 0.137497, 0.098643, 0.304756, 0.106225, 0.104029, 0.100738, 0.129041, 0.1093, 0.104891, 0.109665, 0.137842, 0.143337, 0.138833, 0.136311, 0.137776, 0.145676, 0.124036, 0.110372, 0.11042, 0.110828, 0.131418]"
O=C(O[C@@]1(C(=O)C)[C@]2(C)[C@H]([C@H]3C(=C4C(=CC(=O)CC4)CC3)[C@@H](c3ccc(N(C)C)cc3)C2)CC1)C,"[-0.60765, 0.72059, -0.308893, 0.130458, 0.498319, -0.549352, -0.482753, 0.105471, -0.380804, -0.04184, -0.044567, 0.040881, -0.041658, 0.175992, -0.341041, 0.532977, -0.65311, -0.249758, -0.14038, -0.177546, -0.145523, -0.037931, 0.053411, -0.135673, -0.206592, 0.166775, -0.148859, -0.223225, -0.227099, -0.199034, -0.123729, -0.20515, -0.148997, -0.207307, -0.510697, 0.166407, 0.174491, 0.147982, 0.111906, 0.122901, 0.12242, 0.069802, 0.076521, 0.134729, 0.112584, 0.123744, 0.090511, 0.088959, 0.09737, 0.105553, 0.088124, 0.083651, 0.079448, 0.115422, 0.115215, 0.090702, 0.106563, 0.110305, 0.091519, 0.112278, 0.105832, 0.116193, 0.098809, 0.086706, 0.081991, 0.086028, 0.083092, 0.106727, 0.095576, 0.164176, 0.168725, 0.181334]"
[O-]C(=O)c1c(O)cc(N)cc1,"[-0.768791, 0.685217, -0.816617, -0.286369, 0.359358, -0.591156, -0.402795, 0.351841, -0.696052, -0.296316, -0.051171, 0.390537, 0.146428, 0.37438, 0.371222, 0.127007, 0.103277]"
Clc1ccc([C@@H](C[NH3+])CC([O-])=O)cc1,"[-0.154989, 0.146481, -0.153548, -0.127116, 0.053989, -0.025372, 0.010983, -0.434231, -0.312134, 0.744629, -0.846119, -0.834576, -0.127771, -0.15714, 0.133646, 0.126416, 0.080014, 0.11242, 0.097564, 0.382726, 0.394438, 0.402176, 0.105506, 0.123736, 0.125351, 0.132922]"
[O-]C(=O)[C@@H](N(C(=O)CCCC)Cc1ccc(-c2c(-c3[n-]nnn3)cccc2)cc1)C(C)C,"[-0.858656, 0.695581, -0.789482, -0.043106, -0.17183, 0.530992, -0.634536, -0.268722, -0.102623, -0.066432, -0.326304, -0.070921, 0.072646, -0.134415, -0.121755, 0.054437, 0.039404, -0.027672, 0.302914, -0.428536, -0.247505, -0.24894, -0.42333, -0.122546, -0.100657, -0.087836, -0.135085, -0.117289, -0.138868, 0.101183, -0.358038, -0.358895, 0.091197, 0.095914, 0.118517, 0.072551, 0.065607, 0.061291, 0.066765, 0.097273, 0.089277, 0.096178, 0.110796, 0.089071, 0.10174, 0.110548, 0.120217, 0.112487, 0.111497, 0.108705, 0.106186, 0.112439, 0.043022, 0.104236, 0.104027, 0.092717, 0.098716, 0.100792, 0.105056]"
S([O-])(=O)(=O)OCCCCCCCCCCCC,"[1.452175, -0.761269, -0.760868, -0.757398, -0.442415, 0.101931, -0.159217, -0.121928, -0.125741, -0.127482, -0.124871, -0.126502, -0.122664, -0.129082, -0.122381, -0.074618, -0.327275, 0.06169, 0.060713, 0.085536, 0.084855, 0.071474, 0.071667, 0.068462, 0.067287, 0.06631, 0.064226, 0.06493, 0.060318, 0.06523, 0.060065, 0.060462, 0.063975, 0.06305, 0.060034, 0.062995, 0.063924, 0.059273, 0.060154, 0.092192, 0.09526, 0.095527]"
[NH3+][C@@H]([C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C,"[-0.482468, 0.185338, 0.084268, -0.218961, 0.05061, -0.193916, 0.048109, -0.210263, -0.195148, 0.051586, -0.226909, -0.194356, -0.40035, 0.403015, 0.395394, 0.385002, 0.070669, 0.078938, 0.086086, 0.047489, 0.072622, 0.072862, 0.048963, 0.079489, 0.079877, 0.072356, 0.072232, 0.046664, 0.084725, 0.081225, 0.071793, 0.072785, 0.123653, 0.126128, 0.130494]"
N#CC(c1cc(C(C#N)(C)C)cc(Cn2ncnc2)c1)(C)C,"[-0.530091, 0.326759, 0.165691, 0.062896, -0.182222, 0.064825, 0.164314, 0.328425, -0.527172, -0.388062, -0.382143, -0.190534, 0.096393, -0.103177, 0.166356, -0.402985, 0.167167, -0.517681, 0.109181, -0.199804, -0.384277, -0.384083, 0.115454, 0.140903, 0.135028, 0.130899, 0.131335, 0.138278, 0.128113, 0.116715, 0.128004, 0.129749, 0.144502, 0.16432, 0.135657, 0.137923, 0.129292, 0.134979, 0.137506, 0.130916, 0.130651]"
s1c(CC(=O)N[C@]2(OC)C(=O)N3C(C([O-])=O)=C(COC(=O)N)CS[C@H]23)ccc1,"[0.039171, 0.051216, -0.305398, 0.615724, -0.623286, -0.482855, 0.29183, -0.304164, -0.10558, 0.445049, -0.48845, -0.154151, -0.006984, 0.679781, -0.786492, -0.785677, -0.021087, 0.042009, -0.336332, 0.81295, -0.745424, -0.759235, -0.170493, -0.143617, -0.020484, -0.184623, -0.118576, -0.197507, 0.139951, 0.155884, 0.36554, 0.083515, 0.109202, 0.10123, 0.076145, 0.090621, 0.404598, 0.405506, 0.122759, 0.148223, 0.132192, 0.139442, 0.126746, 0.161134]"
Clc1ccc([C@H]([N@@H+]2CC[N@@H+](C)CC2)c2ccccc2)cc1,"[-0.144533, 0.153443, -0.145236, -0.130886, 0.031802, 0.013419, -0.038692, -0.076718, -0.075711, 0.038447, -0.244175, -0.075692, -0.081084, 0.036935, -0.156999, -0.082997, -0.095723, -0.092371, -0.138609, -0.116161, -0.152186, 0.13902, 0.145199, 0.13654, 0.298913, 0.131759, 0.165009, 0.153465, 0.14807, 0.340183, 0.142547, 0.151805, 0.14394, 0.150698, 0.15165, 0.166243, 0.135634, 0.134528, 0.11164, 0.109995, 0.112043, 0.127227, 0.140119, 0.137502]"
[O-]C(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@H](C([O-])=O)CCC1)CCCC[NH3+])CCc1ccccc1,"[-0.765264, 0.67558, -0.773718, 0.008559, -0.226987, 0.009036, 0.468752, -0.622507, -0.162829, -0.008397, 0.67841, -0.775881, -0.845105, -0.147944, -0.129382, -0.017283, -0.17725, -0.119133, -0.161385, 0.049199, -0.462828, -0.156304, -0.171198, 0.099606, -0.157361, -0.08976, -0.101986, -0.085883, -0.152129, 0.095922, 0.342427, 0.327951, 0.12058, 0.073211, 0.082267, 0.098682, 0.083496, 0.092208, 0.081952, 0.076393, 0.112033, 0.096442, 0.076962, 0.085291, 0.091607, 0.09042, 0.090048, 0.090403, 0.394435, 0.405287, 0.408649, 0.097378, 0.095938, 0.097206, 0.083976, 0.10682, 0.10584, 0.100406, 0.104498, 0.11264]"
[O-]C(=O)CC[C@@H]([NH3+])C=C,"[-0.853158, 0.732653, -0.748764, -0.280643, -0.162839, 0.189924, -0.486532, -0.106697, -0.316911, 0.120127, 0.110347, 0.102806, 0.093489, 0.079365, 0.399288, 0.342202, 0.388481, 0.117799, 0.139715, 0.139348]"
[O-]C(=O)[C@@H](c1cc(Oc2ccccc2)ccc1)C,"[-0.863398, 0.71169, -0.803578, -0.106238, 0.123199, -0.273485, 0.26921, -0.291597, 0.263874, -0.217459, -0.075253, -0.133526, -0.073879, -0.220627, -0.228625, -0.061241, -0.176963, -0.335753, 0.084682, 0.140964, 0.135263, 0.109128, 0.106617, 0.111425, 0.133501, 0.131877, 0.108642, 0.108583, 0.108515, 0.109528, 0.104923]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)[C@@H](F)C[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CO)[C@@H](C)C1)C[C@@H]2O,"[-0.220464, 0.213841, 0.07138, -0.372991, 0.061174, -0.2847, 0.516979, -0.637238, -0.260497, -0.025757, 0.206745, -0.210738, -0.230708, -0.087423, -0.038479, 0.09802, -0.395319, 0.154586, -0.617879, 0.391495, -0.478825, -0.004019, -0.59969, 0.029114, -0.371804, -0.190951, -0.252784, 0.187308, -0.555263, 0.127765, 0.127776, 0.127376, 0.134561, 0.134959, 0.122055, 0.075831, 0.112185, 0.106928, 0.083355, 0.065046, 0.115094, 0.130189, 0.125489, 0.406846, 0.108551, 0.105426, 0.420272, 0.077041, 0.107436, 0.109855, 0.119308, 0.088489, 0.093, 0.099276, 0.10177, 0.049569, 0.429439]"
[O-]C(=O)[C@@H](Oc1nc(C)cc(C)n1)C(OC)(c1ccccc1)c1ccccc1,"[-0.794644, 0.66835, -0.793978, -0.013122, -0.296333, 0.582682, -0.597149, 0.41376, -0.411511, -0.353564, 0.407184, -0.415998, -0.532899, 0.189712, -0.291787, -0.117678, 0.012751, -0.121035, -0.09498, -0.09628, -0.090292, -0.123247, 0.020828, -0.119896, -0.096399, -0.108468, -0.09873, -0.129647, 0.082431, 0.142129, 0.129811, 0.143417, 0.156856, 0.143583, 0.142876, 0.134179, 0.083833, 0.104098, 0.08524, 0.101875, 0.1073, 0.104701, 0.105371, 0.104604, 0.107287, 0.106988, 0.103558, 0.10744, 0.104792]"
Clc1c(C2=NCC(=O)Nc3c2cc([N+]([O-])=O)cc3)cccc1,"[-0.116962, 0.114371, -0.051942, 0.228729, -0.385378, -0.133832, 0.612677, -0.640041, -0.398835, 0.250477, -0.068463, -0.10757, 0.040913, 0.598575, -0.422589, -0.429767, -0.081114, -0.170514, -0.103404, -0.094277, -0.069716, -0.157435, 0.135867, 0.122261, 0.380745, 0.116897, 0.150757, 0.170877, 0.12887, 0.116769, 0.120975, 0.142077]"
FC(F)(F)c1ccc(C(=NOCC[NH3+])CCCCOC)cc1,"[-0.25401, 0.764952, -0.26327, -0.257148, -0.138177, -0.081089, -0.116276, 0.042856, 0.205909, -0.292124, -0.144647, -0.002616, 0.027821, -0.457884, -0.197918, -0.107871, -0.168932, 0.064184, -0.331302, -0.128065, -0.113071, -0.085372, 0.127722, 0.127892, 0.081312, 0.082976, 0.103332, 0.102147, 0.410586, 0.410447, 0.404943, 0.102582, 0.10195, 0.077355, 0.072597, 0.084997, 0.081715, 0.065576, 0.057158, 0.084892, 0.103209, 0.087896, 0.132176, 0.130592]"
O=C1O[C@H](COc2cc(C)cc(C)c2)CN1,"[-0.739068, 0.750651, -0.376199, 0.174394, -0.007573, -0.273908, 0.278202, -0.334278, 0.195498, -0.370791, -0.277936, 0.191661, -0.373032, -0.315375, -0.026111, -0.44794, 0.084982, 0.093238, 0.097909, 0.131297, 0.118794, 0.118627, 0.118932, 0.11381, 0.118744, 0.118993, 0.118205, 0.131685, 0.096112, 0.09312, 0.397358]"
O=C1/C(=C\O)C[C@]2(C)[C@@H]3[C@H]([C@H]4[C@@](C)([C@](O)(C)CC4)CC3)CC[C@H]2C1,"[-0.637007, 0.51193, -0.17437, 0.161932, -0.499188, -0.196892, 0.124692, -0.381763, -0.046404, -0.029564, -0.04458, 0.07426, -0.359464, 0.356164, -0.661349, -0.439989, -0.223153, -0.151797, -0.167532, -0.151523, -0.152488, -0.154324, -0.004732, -0.301211, 0.124436, 0.464243, 0.079608, 0.086712, 0.112814, 0.114862, 0.109385, 0.051146, 0.059819, 0.05199, 0.107014, 0.102728, 0.102518, 0.432318, 0.121043, 0.122201, 0.11399, 0.082434, 0.084275, 0.072912, 0.069528, 0.07317, 0.070293, 0.072186, 0.072641, 0.070323, 0.07189, 0.074619, 0.07442, 0.057928, 0.113785, 0.131116]"
O=C(N)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1,"[-0.711617, 0.593556, -0.649415, 0.175407, -0.36268, 0.103928, 0.187471, -0.353063, 0.114249, 0.044878, -0.617452, 0.14251, -0.607009, 0.130787, -0.611082, 0.134258, -0.452374, 0.376758, 0.404797, 0.100829, 0.063918, 0.083573, 0.076835, 0.434442, 0.084198, 0.447356, 0.086819, 0.430632, 0.147491]"
O=C(OC[C@@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2[C@]1(OC)[C@H]1[NH2+][C@H]1C2)N,"[-0.712199, 0.810156, -0.335679, 0.038456, -0.122856, -0.183817, 0.096013, 0.371265, -0.562082, -0.162463, -0.327272, 0.193056, -0.533706, 0.368621, -0.490074, -0.170205, 0.308803, -0.302775, -0.13246, -0.047075, -0.263313, 0.075851, -0.070884, -0.765173, 0.099246, 0.088779, 0.12301, 0.110548, 0.116012, 0.116825, 0.380293, 0.370044, 0.103606, 0.114725, 0.111571, 0.178592, 0.415448, 0.365202, 0.17576, 0.128018, 0.11819, 0.397947, 0.405996]"
O=C(O[C@@H](C[N+](C)(C)C)C)C,"[-0.635686, 0.727962, -0.324027, 0.246489, -0.153405, 0.273912, -0.284011, -0.273321, -0.277225, -0.426412, -0.51137, 0.076142, 0.138582, 0.148753, 0.154296, 0.152862, 0.154323, 0.146485, 0.148049, 0.145536, 0.148174, 0.151231, 0.1522, 0.141869, 0.128277, 0.141121, 0.17711, 0.157101, 0.174983]"
OC(CCC[C@H]([C@@H]1[C@]2(C)[C@H](/C(=C/C=C3\C(=C)[C@@H](O)C[C@H](O)C3)CCC2)CC1)C)(C)C,"[-0.70388, 0.440772, -0.233781, -0.113897, -0.158611, 0.049069, -0.058905, 0.137523, -0.382465, -0.057194, 0.074485, -0.208597, -0.150576, 0.059156, 0.041173, -0.352259, 0.249257, -0.653034, -0.293846, 0.283932, -0.664367, -0.239628, -0.165974, -0.112579, -0.180807, -0.152223, -0.158456, -0.361473, -0.435893, -0.41868, 0.440824, 0.080694, 0.083229, 0.067706, 0.07039, 0.069276, 0.072132, 0.046156, 0.050005, 0.111136, 0.10775, 0.108132, 0.069172, 0.08742, 0.100247, 0.129187, 0.141806, 0.058352, 0.426928, 0.098311, 0.108157, 0.027388, 0.435595, 0.097522, 0.095164, 0.081912, 0.082039, 0.064374, 0.069467, 0.070045, 0.069602, 0.071641, 0.071536, 0.069746, 0.069023, 0.1037, 0.099384, 0.09839, 0.122281, 0.122257, 0.117858, 0.117772, 0.117366, 0.120687]"
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,"[-0.404065, 0.113969, 0.08117, -0.631732, 0.132712, -0.6185, 0.119017, -0.628725, 0.088012, -0.605136, 0.353971, -0.631381, 0.058392, 0.06699, 0.059203, 0.441315, 0.061664, 0.431741, 0.061868, 0.440816, 0.080097, 0.422982, 0.040524, 0.465097]"
O=C1c2c3c(n(C)c2CC[C@@H]1Cn1c(C)ncc1)cccc3,"[-0.596417, 0.462261, -0.254959, 0.013389, 0.095351, 0.005228, -0.225572, 0.186318, -0.19278, -0.137896, -0.117029, -0.04707, -0.013745, 0.350505, -0.427433, -0.608121, -0.047899, -0.134449, -0.185524, -0.104365, -0.120176, -0.132875, 0.131314, 0.118464, 0.133592, 0.114712, 0.116768, 0.08574, 0.089873, 0.102743, 0.103265, 0.08919, 0.136994, 0.151465, 0.144713, 0.124691, 0.149951, 0.123694, 0.108944, 0.104174, 0.10297]"
O=C1N([C@@H]2C(=O)NC(=O)CC2)Cc2c(N)cccc21,"[-0.658768, 0.503083, -0.178039, -0.013458, 0.584375, -0.582816, -0.472832, 0.647659, -0.639328, -0.285134, -0.156216, -0.061031, -0.053563, 0.258835, -0.7001, -0.20572, -0.08518, -0.143008, -0.087698, 0.128928, 0.406568, 0.141632, 0.15659, 0.112823, 0.105123, 0.100463, 0.114619, 0.348365, 0.359059, 0.130437, 0.113145, 0.111188]"
O=c1[nH]c(N)nc2c1N[C@H]([C@@H](O)[C@@H](O)C)CN2,"[-0.728297, 0.511515, -0.454557, 0.629379, -0.72351, -0.682326, 0.357228, -0.154745, -0.451788, 0.070564, 0.131343, -0.603332, 0.240636, -0.644328, -0.408739, -0.016388, -0.387053, 0.386029, 0.391478, 0.384137, 0.261136, 0.063423, 0.055582, 0.430912, 0.048653, 0.439725, 0.115185, 0.121418, 0.116254, 0.071201, 0.089456, 0.339807]"
Oc1ccc(O)cc1,"[-0.594681, 0.299818, -0.227491, -0.22979, 0.296412, -0.601144, -0.212015, -0.215728, 0.464953, 0.140583, 0.140643, 0.47494, 0.131116, 0.132383]"
Cl[C@@H]([C@H](NC(=O)[C@H]1[N@@H+](C)C[C@H](CCC)C1)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)C,"[-0.227893, 0.130746, 0.071096, -0.403631, 0.533491, -0.638639, 0.009485, 0.029362, -0.235658, -0.069865, 0.022687, -0.168153, -0.076359, -0.3249, -0.20842, 0.089785, -0.289091, 0.112787, -0.210281, -0.334053, 0.141288, -0.59438, 0.123538, -0.597917, 0.133783, -0.588651, -0.377535, 0.111328, 0.077748, 0.332874, 0.135047, 0.347013, 0.144837, 0.141189, 0.122606, 0.114187, 0.11848, 0.068696, 0.0788, 0.079251, 0.06626, 0.065357, 0.09805, 0.096952, 0.098659, 0.12174, 0.09187, 0.061055, 0.090588, 0.145414, 0.132217, 0.154544, 0.067533, 0.445898, 0.05707, 0.427675, 0.053961, 0.412511, 0.130732, 0.128604, 0.12863]"
[O-][N+](=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O,"[-0.360517, 0.719901, -0.377314, -0.234265, 0.134804, -0.039358, -0.202516, 0.725594, -0.372044, -0.390867, -0.027031, -0.203945, 0.72497, -0.371317, -0.389648, 0.126875, 0.132379, 0.136247, 0.137129, 0.130921]"
Oc1c(O)ccc2c1-c1c3c(ccc1)CC[N@@H+](C)[C@@H]3C2,"[-0.486297, 0.171865, 0.190463, -0.539238, -0.23024, -0.171204, 0.056203, -0.111827, 0.053428, -0.056866, 0.064691, -0.155772, -0.09977, -0.147841, -0.194534, -0.03568, 0.012853, -0.250709, 0.100884, -0.228134, 0.437555, 0.468338, 0.141335, 0.113717, 0.113113, 0.109141, 0.112953, 0.103653, 0.120277, 0.114737, 0.116352, 0.335049, 0.149838, 0.139468, 0.153364, 0.105258, 0.104578, 0.118996]"
O=c1[nH]cnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12,"[-0.50984, 0.506293, -0.377508, 0.250259, -0.420811, 0.249473, -0.132042, 0.22607, -0.31117, 0.113204, 0.048206, -0.510841, 0.119979, -0.533104, 0.121014, -0.505418, 0.118108, -0.320125, -0.062471, 0.314235, 0.079474, 0.066615, 0.065715, 0.062797, 0.04418, 0.352109, 0.043922, 0.373854, 0.067946, 0.365874, 0.094002]"
Brc1cc(F)c(Nc2ncnc3c2cc(OC)c(OC[C@H]2CC[N@H+](C)CC2)c3)cc1,"[-0.13218, 0.134061, -0.269603, 0.228701, -0.134013, 0.10484, -0.367879, 0.399728, -0.534973, 0.281689, -0.556057, 0.26436, -0.097877, -0.255157, 0.169264, -0.212461, -0.133993, 0.197585, -0.228037, 0.031042, -0.005061, -0.186255, -0.038498, 0.034126, -0.246006, -0.037979, -0.187302, -0.318294, -0.133494, -0.155185, 0.174304, 0.35342, 0.083839, 0.151979, 0.109873, 0.115286, 0.108855, 0.082569, 0.083668, 0.073214, 0.099779, 0.100835, 0.114316, 0.114274, 0.337799, 0.145909, 0.139801, 0.13846, 0.114605, 0.111544, 0.106038, 0.101811, 0.140069, 0.147608, 0.135051]"
ClCCN=[P@@]1(O)OCCCN1CCCl,"[-0.220488, -0.027823, 0.089967, -0.79757, 1.227339, -0.638023, -0.427528, 0.11588, -0.20156, 0.005362, -0.386649, -0.006261, -0.05797, -0.174318, 0.094021, 0.104637, 0.061699, 0.032806, 0.397381, 0.055417, 0.058773, 0.101507, 0.097549, 0.060438, 0.071072, 0.068347, 0.097991, 0.089856, 0.108151]"
Clc1c(C[N@H+]2Cc3c(scc3)CC2)cccc1,"[-0.120787, 0.107102, -0.000653, -0.088831, 0.002046, -0.065571, 0.00595, -0.026968, 0.045482, -0.19514, -0.167579, -0.164774, -0.036072, -0.126276, -0.098399, -0.068296, -0.159151, 0.125692, 0.141722, 0.318864, 0.142318, 0.137532, 0.164649, 0.142478, 0.124816, 0.111327, 0.125619, 0.107759, 0.142253, 0.115771, 0.121471, 0.135643]"
S1[C@H](CO)O[C@H](n2c(=O)nc(N)c(F)c2)C1,"[-0.166504, 0.164697, 0.070128, -0.624064, -0.330534, 0.319367, -0.159369, 0.660856, -0.731369, -0.670788, 0.436377, -0.606895, 0.065173, -0.124041, -0.036713, -0.225215, 0.064027, 0.064511, 0.084208, 0.441478, 0.072469, 0.398134, 0.397915, 0.165157, 0.1382, 0.132796]"
Clc1c(S(=O)(=O)N)cc2c(c1)N[C@@H](C)N(c1c(C)cccc1)C2=O,"[-0.094252, 0.19117, -0.24992, 1.29107, -0.692123, -0.66025, -0.843452, -0.025748, -0.18268, 0.300069, -0.278591, -0.388937, 0.320067, -0.42114, -0.252283, 0.116302, 0.091464, -0.368245, -0.155151, -0.089737, -0.100657, -0.161684, 0.531425, -0.662176, 0.404871, 0.413292, 0.125305, 0.18048, 0.379044, 0.034075, 0.134265, 0.144402, 0.129305, 0.122423, 0.129237, 0.121518, 0.116341, 0.110247, 0.113391, 0.127262]"
O=C1[C@@H]2Oc3c(OC)ccc4c3[C@]23[C@](O)([C@H]([N@@H+](C)CC3)C4)CC1,"[-0.524129, 0.479977, 0.03879, -0.26423, 0.111086, 0.155456, -0.229544, -0.124805, -0.220778, -0.147281, 0.068612, -0.11405, -0.003669, 0.257658, -0.588397, 0.038369, 0.008595, -0.244779, -0.026894, -0.200318, -0.226672, -0.203381, -0.244187, 0.109358, 0.114661, 0.101711, 0.104074, 0.133145, 0.120375, 0.432565, 0.120291, 0.329768, 0.143089, 0.143441, 0.152517, 0.125762, 0.111641, 0.107708, 0.119517, 0.12235, 0.127888, 0.116399, 0.105988, 0.126311, 0.136011]"
O=C(Nc1c(C)cccc1)[C@H]([NH2+]CCC)C,"[-0.60841, 0.535214, -0.405099, 0.165762, 0.074953, -0.369381, -0.155678, -0.110966, -0.099136, -0.183884, 0.066733, -0.208492, -0.012027, -0.107557, -0.327235, -0.387364, 0.347744, 0.118218, 0.128387, 0.125644, 0.112073, 0.108101, 0.110455, 0.120862, 0.138956, 0.341679, 0.364511, 0.107906, 0.110794, 0.078713, 0.087121, 0.105127, 0.1102, 0.105353, 0.143987, 0.13438, 0.132351]"
O=C(OCC)C1=C[C@@H](OC(CC)CC)[C@H](NC(=O)C)[C@@H]([NH3+])C1,"[-0.606737, 0.605105, -0.298636, 0.126047, -0.370633, -0.055488, -0.131961, 0.143586, -0.3699, 0.211549, -0.134943, -0.327254, -0.159544, -0.31774, 0.055904, -0.449623, 0.65316, -0.684505, -0.490189, 0.151579, -0.445849, -0.210628, 0.068128, 0.078972, 0.112921, 0.12487, 0.119117, 0.126662, 0.093209, 0.040537, 0.07913, 0.075552, 0.099029, 0.101719, 0.102817, 0.079278, 0.081108, 0.103242, 0.102644, 0.101226, 0.090266, 0.351252, 0.153776, 0.156758, 0.166685, 0.111267, 0.393205, 0.362762, 0.40043, 0.107659, 0.122481]"
Clc1c([C@]2([NH2+]C)C(=O)CCCC2)cccc1,"[-0.072664, 0.09827, -0.05583, 0.104431, -0.18499, -0.201426, 0.443622, -0.509891, -0.263868, -0.105943, -0.122326, -0.219678, -0.105234, -0.095969, -0.057899, -0.152304, 0.371868, 0.361378, 0.128391, 0.127531, 0.140698, 0.123091, 0.121957, 0.092771, 0.084778, 0.078679, 0.09388, 0.128343, 0.120377, 0.142492, 0.120344, 0.12501, 0.140112]"
Clc1c(Cl)ccc2c1CN1C(=NC(=O)C1)N2,"[-0.078441, 0.050458, 0.075396, -0.11207, -0.124287, -0.170498, 0.19602, -0.050315, -0.038454, -0.144338, 0.531818, -0.731195, 0.622198, -0.663623, -0.184023, -0.358787, 0.146119, 0.153905, 0.099539, 0.093343, 0.15027, 0.146336, 0.390629]"
Clc1c(-c2ncccc2)cc(NC(=O)c2c(Cl)cc(S(=O)(=O)C)cc2)cc1,"[-0.128964, 0.100816, -0.023928, 0.230993, -0.455417, 0.113518, -0.148012, -0.020391, -0.182842, -0.217326, 0.251949, -0.41061, 0.559511, -0.601466, -0.078657, 0.137528, -0.092982, -0.135327, -0.095134, 1.211086, -0.67834, -0.682883, -0.559762, -0.07942, -0.080902, -0.168773, -0.139192, 0.093284, 0.128661, 0.122822, 0.137221, 0.164806, 0.358332, 0.157404, 0.212131, 0.21312, 0.220726, 0.141161, 0.156853, 0.129143, 0.139264]"
[O-]C(=O)CCC/C=C1\O[C@@H]2[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C2)C1,"[-0.859571, 0.753367, -0.860229, -0.285317, -0.093512, -0.082026, -0.350244, 0.234811, -0.305102, 0.201095, -0.03195, -0.068664, -0.132705, -0.18653, 0.265029, -0.648053, -0.204816, -0.119565, -0.1333, -0.082433, -0.330132, 0.26908, -0.658278, -0.26148, -0.225154, 0.100605, 0.100217, 0.073223, 0.074082, 0.066512, 0.067584, 0.11553, 0.048526, 0.073149, 0.078114, 0.109872, 0.116566, 0.030462, 0.392468, 0.084833, 0.089698, 0.067689, 0.070059, 0.071491, 0.070706, 0.054881, 0.069782, 0.098961, 0.097509, 0.099411, 0.026924, 0.425702, 0.107655, 0.096405, 0.110541, 0.10652]"
Clc1ccc([C@@H]([N@H+]2CC[N@H+](C)CC2)c2ccccc2)cc1,"[-0.144849, 0.154913, -0.153253, -0.116283, 0.030053, 0.01474, -0.042379, -0.073911, -0.07405, 0.036753, -0.24315, -0.070001, -0.081058, 0.037213, -0.153214, -0.079655, -0.098639, -0.091568, -0.141744, -0.127082, -0.14557, 0.137569, 0.14176, 0.131109, 0.308108, 0.131482, 0.162447, 0.14777, 0.15254, 0.342356, 0.143083, 0.15135, 0.142599, 0.152074, 0.145966, 0.136627, 0.16451, 0.130371, 0.110864, 0.109885, 0.112842, 0.128949, 0.139767, 0.138703]"
[O-]C(=O)[C@H]1[NH2+]CCC1,"[-0.774684, 0.670733, -0.804925, 0.018372, -0.200177, 0.005157, -0.153871, -0.166068, 0.116453, 0.365585, 0.33181, 0.101103, 0.098639, 0.092017, 0.102357, 0.106172, 0.091327]"
F[C@@]12[C@]3(C)C(=CC(=O)CC3)CC[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CO)CC1)C[C@@H]2O,"[-0.221123, 0.19478, 0.058398, -0.379618, 0.17532, -0.333377, 0.54938, -0.641182, -0.260745, -0.172901, -0.181534, -0.139916, -0.093171, -0.046536, 0.092591, -0.38572, 0.18538, -0.606093, 0.411329, -0.459932, -0.008574, -0.600414, -0.227534, -0.143037, -0.25291, 0.173063, -0.597033, 0.127661, 0.130757, 0.12044, 0.135127, 0.114469, 0.121822, 0.086611, 0.10238, 0.099105, 0.108799, 0.089342, 0.083293, 0.075863, 0.071627, 0.11642, 0.118074, 0.121237, 0.42567, 0.103815, 0.113106, 0.423579, 0.092423, 0.102283, 0.081671, 0.085761, 0.094842, 0.086112, 0.070352, 0.408472]"
[O-]C(=O)[C@H](O)C,"[-0.809163, 0.659943, -0.793763, 0.177171, -0.653458, -0.388105, 0.05816, 0.392599, 0.118127, 0.118759, 0.11973]"
O=C1N(CCCC[NH+]2CCN(c3ncccn3)CC2)C(=O)CC2(C1)CCCC2,"[-0.604353, 0.585774, -0.218918, -0.018827, -0.145312, -0.149652, -0.044032, -0.00707, -0.074939, -0.051445, -0.197309, 0.48474, -0.487624, 0.170953, -0.244511, 0.171447, -0.486047, -0.049539, -0.070043, 0.591712, -0.608272, -0.358568, 0.189817, -0.349236, -0.182679, -0.115151, -0.116706, -0.192711, 0.091608, 0.093492, 0.08557, 0.088238, 0.091438, 0.102147, 0.11136, 0.121352, 0.331553, 0.137471, 0.123714, 0.106693, 0.096718, 0.103013, 0.141575, 0.102645, 0.096486, 0.105872, 0.135617, 0.124226, 0.136963, 0.151097, 0.151623, 0.14034, 0.08438, 0.083778, 0.065033, 0.069431, 0.071659, 0.065709, 0.087215, 0.080484]"
S1(=O)(=O)N(CCCOC)C[C@H]([NH2+]CC)c2c1sc(S(=O)(=O)N)c2,"[1.168621, -0.623507, -0.600439, -0.294447, 0.00532, -0.197001, 0.070203, -0.321685, -0.129639, -0.098032, 0.082083, -0.209123, 0.039975, -0.359107, 0.069861, -0.233033, 0.279725, -0.194003, 1.29142, -0.637196, -0.659914, -0.831068, -0.131106, 0.079604, 0.092168, 0.095736, 0.10311, 0.070915, 0.058356, 0.0897, 0.086398, 0.103971, 0.114046, 0.133694, 0.14936, 0.360097, 0.33819, 0.116917, 0.122771, 0.120562, 0.119979, 0.127501, 0.413827, 0.416982, 0.198206]"
Clc1cc2nccc(N[C@H](CCC[N@@H+](CCO)CC)C)c2cc1,"[-0.141622, 0.172991, -0.24883, 0.246781, -0.563871, 0.145305, -0.310831, 0.259815, -0.379998, 0.212724, -0.173202, -0.155637, -0.051101, -0.012228, -0.082297, 0.100054, -0.621984, 0.005531, -0.35793, -0.394361, -0.080385, -0.092208, -0.175116, 0.141026, 0.089758, 0.134898, 0.318237, 0.054215, 0.093703, 0.086214, 0.090945, 0.099445, 0.114207, 0.110018, 0.334754, 0.118849, 0.111419, 0.071742, 0.063416, 0.447708, 0.108362, 0.110166, 0.130952, 0.128421, 0.117659, 0.119724, 0.116742, 0.1148, 0.134607, 0.136413]"
Clc1c([C@](O)(c2ccccc2)CC[NH+](C)C)cccc1,"[-0.13784, 0.12443, -0.036616, 0.303361, -0.593561, 0.0092, -0.128983, -0.095184, -0.10856, -0.095902, -0.141186, -0.268986, -0.031826, 0.074637, -0.239182, -0.252003, -0.114909, -0.098684, -0.081303, -0.166518, 0.438027, 0.106166, 0.105136, 0.106254, 0.106083, 0.113156, 0.121554, 0.114135, 0.099306, 0.097869, 0.339144, 0.142275, 0.135964, 0.14741, 0.158034, 0.13556, 0.150253, 0.109708, 0.10907, 0.115985, 0.128527]"
O=C(O[C@H]1C[C@@H]2[N@+](C(C)C)(C)[C@H](C1)CC2)[C@@H](c1ccccc1)CO,"[-0.586559, 0.631093, -0.310307, 0.221242, -0.263202, 0.10283, 0.098067, 0.184267, -0.40287, -0.390642, -0.289824, 0.099641, -0.253465, -0.182708, -0.181554, -0.218616, 0.081944, -0.147417, -0.093665, -0.105828, -0.096499, -0.15331, 0.114304, -0.601624, 0.070322, 0.128661, 0.118922, 0.106342, 0.088356, 0.130459, 0.127632, 0.139069, 0.124411, 0.139444, 0.123459, 0.155865, 0.153979, 0.155388, 0.107063, 0.113078, 0.131098, 0.092862, 0.103749, 0.108329, 0.093158, 0.121073, 0.108879, 0.109329, 0.107904, 0.108465, 0.116586, 0.083488, 0.062303, 0.415028]"
O=C(OCC)c1ccc(N)cc1,"[-0.529264, 0.548831, -0.291664, 0.128249, -0.356539, -0.114691, -0.059294, -0.23696, 0.333466, -0.653462, -0.233098, -0.046818, 0.061096, 0.059354, 0.109888, 0.104944, 0.110267, 0.105374, 0.106189, 0.317548, 0.319165, 0.105615, 0.111804]"
Clc1c([C@H](OCc2c(Cl)scc2)Cn2cncc2)ccc(Cl)c1,"[-0.082413, 0.128397, -0.055893, 0.153362, -0.290637, 0.044109, -0.01763, -0.011182, -0.048566, 0.070784, -0.188014, -0.143912, -0.103075, 0.025099, 0.102513, -0.559392, -0.043758, -0.10732, -0.092373, -0.170924, 0.172353, -0.137777, -0.235563, 0.067493, 0.084199, 0.073757, 0.167695, 0.139283, 0.111591, 0.121022, 0.137883, 0.124322, 0.148427, 0.125475, 0.139073, 0.151592]"
Clc1cc2c(cc1)NC(=O)O[C@]2(C#CC1CC1)C(F)(F)F,"[-0.137243, 0.144095, -0.165967, -0.079199, 0.2205, -0.162831, -0.127764, -0.460217, 0.765538, -0.688111, -0.325667, 0.181028, -0.234345, 0.002124, 0.021618, -0.218595, -0.211672, 0.683769, -0.227073, -0.225209, -0.227785, 0.145048, 0.155023, 0.14324, 0.416416, 0.116255, 0.124315, 0.125554, 0.124579, 0.122576]"
O[C@]1(C#C)[C@]2(CC)[C@H]([C@H]3[C@H](C(=C)C2)[C@@H]2C(=CCCC2)CC3)CC1,"[-0.636678, 0.333248, -0.070352, -0.365233, 0.045134, -0.108685, -0.3231, -0.045239, -0.03316, -0.068516, 0.152856, -0.418824, -0.217795, -0.025736, 0.051268, -0.200758, -0.11032, -0.116991, -0.158855, -0.167288, -0.145423, -0.157009, -0.215265, 0.445192, 0.272027, 0.073799, 0.071131, 0.10242, 0.093903, 0.09867, 0.055024, 0.066467, 0.067028, 0.134604, 0.13621, 0.089017, 0.08118, 0.062843, 0.090182, 0.07177, 0.069628, 0.064794, 0.068655, 0.063382, 0.074056, 0.078793, 0.076956, 0.076573, 0.073985, 0.077742, 0.07879, 0.097097, 0.090801]"
[O-]C(=O)/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)C)C,"[-0.838229, 0.765715, -0.83234, -0.364412, 0.167114, -0.176246, -0.09222, -0.190293, 0.142384, -0.161331, -0.083159, -0.055468, 0.088282, -0.368021, -0.161207, -0.120225, -0.176472, 0.199613, -0.381336, -0.3821, -0.377342, -0.365504, 0.14652, 0.10906, 0.103936, 0.101788, 0.10655, 0.089948, 0.102327, 0.111663, 0.105827, 0.076789, 0.076131, 0.066639, 0.068484, 0.073161, 0.074406, 0.101034, 0.108367, 0.109185, 0.107342, 0.104515, 0.099879, 0.116957, 0.11848, 0.116953, 0.123177, 0.124545, 0.119139]"
O=C(O[C@@H]1C[N+](C)(C)CC1)[C@](O)(c1ccccc1)C1CCCC1,"[-0.549715, 0.558402, -0.321136, 0.211128, -0.150953, 0.238584, -0.281257, -0.283978, -0.058131, -0.209062, 0.158236, -0.580798, 0.03323, -0.123603, -0.100177, -0.104661, -0.097618, -0.139738, -0.046712, -0.140406, -0.112132, -0.113923, -0.15461, 0.086761, 0.154757, 0.150113, 0.158263, 0.147276, 0.153092, 0.150567, 0.152608, 0.153462, 0.120159, 0.131262, 0.120621, 0.11747, 0.4083, 0.106791, 0.106279, 0.106377, 0.108757, 0.110135, 0.070904, 0.072222, 0.067779, 0.064217, 0.064739, 0.066284, 0.067384, 0.077643, 0.074809]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)[C@@H](F)C[C@H]1[C@H]1[C@@](C)([C@]3(C(=O)COC(=O)C)OC(C)(C)O[C@@H]3C1)C[C@@H]2O,"[-0.200307, 0.195774, 0.061081, -0.381417, 0.063198, -0.290694, 0.519762, -0.62943, -0.24418, -0.033176, 0.208565, -0.211382, -0.226121, -0.096319, -0.033517, 0.10766, -0.401454, 0.074331, 0.408573, -0.472821, -0.096236, -0.280376, 0.712088, -0.618375, -0.516681, -0.362617, 0.560142, -0.469959, -0.468506, -0.394226, 0.150075, -0.234756, -0.254908, 0.171759, -0.567182, 0.133517, 0.130386, 0.124844, 0.140055, 0.140675, 0.128568, 0.079605, 0.111654, 0.106079, 0.098466, 0.060685, 0.136499, 0.129612, 0.140466, 0.139221, 0.158989, 0.165548, 0.182142, 0.166341, 0.138574, 0.130984, 0.140682, 0.142452, 0.138369, 0.13893, 0.080704, 0.105804, 0.108317, 0.100212, 0.101757, 0.068614, 0.382883]"
s1c(SCC2=C(C([O-])=O)N3C(=O)[C@@H](NC(=O)Cn4nnnc4)[C@H]3SC2)nnc1C,"[0.052961, 0.109446, -0.01597, -0.182095, 0.016716, -0.008104, 0.688567, -0.791379, -0.789412, -0.1767, 0.501617, -0.518216, 0.023597, -0.403926, 0.59708, -0.629927, -0.220149, 0.174499, -0.177721, -0.130711, -0.343628, 0.099988, 0.038978, -0.147003, -0.17407, -0.306755, -0.308615, 0.265277, -0.400793, 0.117401, 0.141119, 0.13072, 0.355673, 0.181898, 0.185471, 0.199647, 0.112282, 0.151284, 0.115584, 0.155546, 0.154625, 0.155195]"
Clc1c(N)cc(OC)c(C(=O)NCC[NH+](CC)CC)c1,"[-0.134714, -0.008188, 0.297651, -0.635862, -0.37455, 0.26728, -0.198319, -0.132758, -0.226014, 0.56799, -0.675385, -0.407098, 0.007754, -0.076625, -0.018709, 0.01203, -0.359458, 0.007511, -0.360735, -0.133004, 0.353061, 0.378462, 0.153821, 0.104471, 0.105355, 0.116502, 0.323578, 0.102462, 0.0809, 0.11018, 0.115629, 0.332975, 0.106635, 0.107098, 0.122579, 0.124129, 0.131095, 0.108864, 0.106676, 0.120382, 0.138219, 0.112244, 0.125887]"
Clc1c(S(=O)(=O)N)cc2c(c1)N[C@H](CCl)N(C)S2(=O)=O,"[-0.085873, 0.193865, -0.232376, 1.289006, -0.685422, -0.651819, -0.833578, -0.016007, -0.244266, 0.311947, -0.267377, -0.397575, 0.258802, -0.119204, -0.177187, -0.335601, -0.205005, 1.183766, -0.64916, -0.608901, 0.405371, 0.410098, 0.151852, 0.20052, 0.377672, 0.05075, 0.164748, 0.148772, 0.09688, 0.138007, 0.127296]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)O[C@@H](CCC)O[C@@H]4C[C@H]3[C@@H]1CC2,"[-0.655663, 0.520272, -0.326529, 0.15873, 0.110916, -0.379849, -0.035249, -0.254323, -0.121642, 0.246064, -0.591591, -0.256752, 0.105577, -0.389693, 0.070344, 0.40557, -0.464389, -0.017925, -0.596266, -0.348546, 0.36996, -0.235104, -0.062829, -0.323718, -0.372035, 0.132287, -0.235825, -0.039862, -0.03531, -0.142773, -0.179019, 0.13813, 0.121012, 0.125558, 0.118626, 0.121392, 0.13715, 0.079551, 0.045521, 0.382823, 0.086577, 0.093138, 0.128185, 0.128833, 0.120752, 0.114105, 0.109162, 0.427409, 0.031477, 0.101285, 0.098548, 0.065634, 0.06855, 0.098309, 0.100168, 0.101025, 0.079531, 0.104223, 0.107926, 0.061696, 0.070617, 0.084367, 0.089926, 0.099026, 0.104937]"
O=C1C=C2[C@@](C)([C@@H]3[C@H]([C@H]4[C@@](C)([C@@H](O)CC4)CC3)CC2)CC1,"[-0.65277, 0.540166, -0.350833, 0.184174, 0.102948, -0.376449, -0.052444, -0.027997, -0.045952, 0.091418, -0.36497, 0.217455, -0.65297, -0.202585, -0.155123, -0.173344, -0.152122, -0.145236, -0.180594, -0.161445, -0.259199, 0.135032, 0.11741, 0.116101, 0.12094, 0.056334, 0.056097, 0.05756, 0.104549, 0.10831, 0.105093, 0.02197, 0.439159, 0.079454, 0.083207, 0.075496, 0.070764, 0.071127, 0.073016, 0.074594, 0.075457, 0.081099, 0.071954, 0.109753, 0.100276, 0.083992, 0.087863, 0.119262, 0.122003]"
O(c1ccc(CCOCC2CC2)cc1)C[C@H](O)C[NH2+]C(C)C,"[-0.267191, 0.255177, -0.240974, -0.129973, 0.079271, -0.214609, 0.071744, -0.35451, 0.057681, -0.039934, -0.244847, -0.239492, -0.13739, -0.216507, -0.012828, 0.199279, -0.606898, -0.075333, -0.215239, 0.245107, -0.402596, -0.400831, 0.126347, 0.115136, 0.089587, 0.093839, 0.05473, 0.06305, 0.058806, 0.054838, 0.085338, 0.112882, 0.113035, 0.112294, 0.112509, 0.114592, 0.128671, 0.089348, 0.084582, 0.061562, 0.43209, 0.125332, 0.118431, 0.336443, 0.360138, 0.077224, 0.130303, 0.122262, 0.134452, 0.126533, 0.126246, 0.130292]"
S(=O)(=O)(N1CC[NH+](C)CC1)c1cc(-c2nc3c(CCC)nn(C)c3c(=O)[nH]2)c(OCC)cc1,"[1.149016, -0.624966, -0.629854, -0.319429, -0.03871, -0.066058, 0.044892, -0.247621, -0.066089, -0.042096, -0.149757, -0.07604, -0.134421, 0.378137, -0.423364, 0.095921, 0.136631, -0.175719, -0.06432, -0.326025, -0.39572, 0.238195, -0.257818, -0.123013, 0.560827, -0.647096, -0.398194, 0.280493, -0.248732, 0.123876, -0.371692, -0.191747, -0.044804, 0.122227, 0.093021, 0.120505, 0.13663, 0.336754, 0.141597, 0.149164, 0.143918, 0.121739, 0.135546, 0.122077, 0.097852, 0.147354, 0.099693, 0.09749, 0.069759, 0.065117, 0.100634, 0.101827, 0.099793, 0.140373, 0.132879, 0.127603, 0.376977, 0.08213, 0.055214, 0.107699, 0.117799, 0.126458, 0.151232, 0.134237]"
O=C1OC[C@H](Cc2n(C)cnc2)[C@@H]1CC,"[-0.638731, 0.635609, -0.299338, 0.033406, -0.010696, -0.20756, 0.098269, 0.04392, -0.2426, 0.07962, -0.556061, -0.100776, -0.154372, -0.079055, -0.325751, 0.089519, 0.083654, 0.078744, 0.100955, 0.108688, 0.123573, 0.125725, 0.141508, 0.135777, 0.131378, 0.123863, 0.084721, 0.07794, 0.10346, 0.105951, 0.10866]"
O1c2c(OC)ccc3c2[C@@]24[C@@H]1[C@@H](O)CC[C@H]2[C@H]([N@@H+](C)CC4)C3,"[-0.307954, 0.115088, 0.148905, -0.235523, -0.129743, -0.22053, -0.16116, 0.071134, -0.112362, 0.049962, 0.107876, 0.215319, -0.652899, -0.200468, -0.13454, -0.079283, 0.092817, 0.002392, -0.247988, -0.025164, -0.208547, -0.230135, 0.11504, 0.103414, 0.104338, 0.128967, 0.118499, 0.076204, 0.046849, 0.440253, 0.083978, 0.10136, 0.083817, 0.083958, 0.091998, 0.101495, 0.33573, 0.142302, 0.152547, 0.141754, 0.121866, 0.106365, 0.11469, 0.109016, 0.11713, 0.121232]"
Clc1cc2nc(N3CCN(C(=O)c4c(-n5nccn5)ccc(C)c4)[C@H](C)CC3)oc2cc1,"[-0.156975, 0.146477, -0.246315, 0.181039, -0.639741, 0.501664, -0.138579, -0.039632, -0.047455, -0.195596, 0.504786, -0.655589, -0.063008, 0.068962, 0.249983, -0.357527, -0.022772, -0.036338, -0.286771, -0.135246, -0.138951, 0.184189, -0.378669, -0.17233, 0.180717, -0.393375, -0.212277, -0.007111, -0.246374, 0.159751, -0.169273, -0.183465, 0.153257, 0.089169, 0.109797, 0.106953, 0.111881, 0.158632, 0.156584, 0.147369, 0.126634, 0.126491, 0.127946, 0.124187, 0.132603, 0.062974, 0.11271, 0.129147, 0.094433, 0.117469, 0.109775, 0.077175, 0.086324, 0.147818, 0.13647]"
Clc1cc2c(cc1)C(=C1CCN(C(=O)OCC)CC1)c1ncccc1CC2,"[-0.159625, 0.156749, -0.220405, 0.090211, 0.015099, -0.108167, -0.174306, -0.114572, 0.08125, -0.191229, 0.001014, -0.23447, 0.678479, -0.715927, -0.31297, 0.132151, -0.366179, -0.003562, -0.188551, 0.192868, -0.435428, 0.091041, -0.147484, -0.090266, 0.024121, -0.149432, -0.159828, 0.134715, 0.118217, 0.135847, 0.101937, 0.103425, 0.073183, 0.077627, 0.066031, 0.068002, 0.120828, 0.1171, 0.117793, 0.077308, 0.09148, 0.102171, 0.094429, 0.090616, 0.123439, 0.122915, 0.09222, 0.096394, 0.095875, 0.087867]"
[O-]C(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC,"[-0.828764, 0.746478, -0.879388, -0.281832, -0.097604, -0.11761, -0.124545, -0.144053, -0.12279, -0.117471, 0.542263, -0.574528, -0.365993, 0.261808, -0.643127, -0.051345, -0.126511, -0.203317, 0.277794, -0.658678, -0.205771, -0.121503, -0.129589, -0.07115, -0.329791, 0.109152, 0.108876, 0.069521, 0.068916, 0.081619, 0.081518, 0.091169, 0.093489, 0.099872, 0.078074, 0.101152, 0.146009, 0.156583, 0.030513, 0.43607, 0.079735, 0.10871, 0.110364, 0.045328, 0.43355, 0.081563, 0.085089, 0.059764, 0.068129, 0.065973, 0.068072, 0.060931, 0.060741, 0.096014, 0.096953, 0.093568]"
ClCC[N@@H+]([C@@H](COc1ccccc1)C)Cc1ccccc1,"[-0.177104, -0.074945, -0.059277, -0.040942, 0.136336, -0.015561, -0.262673, 0.263762, -0.228872, -0.073281, -0.144916, -0.07178, -0.247389, -0.400781, -0.093897, 0.063795, -0.140091, -0.092911, -0.092642, -0.087497, -0.14825, 0.132293, 0.144746, 0.089855, 0.140953, 0.310646, 0.102187, 0.100676, 0.103105, 0.13205, 0.105485, 0.103486, 0.10951, 0.138434, 0.140634, 0.14352, 0.137863, 0.135548, 0.138347, 0.122897, 0.111343, 0.107612, 0.108735, 0.128995]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)CC[C@H]1[C@H]1[C@@](C)([C@@H](C(=O)CO)[C@H](C)C1)C[C@@H]2O,"[-0.226397, 0.206743, 0.055269, -0.368496, 0.157675, -0.312598, 0.513574, -0.652732, -0.261318, -0.030352, -0.180021, -0.137073, -0.098385, -0.040185, 0.15478, -0.386472, -0.200782, 0.469927, -0.496332, -0.017424, -0.602623, 0.068969, -0.368482, -0.196716, -0.253604, 0.172158, -0.580876, 0.13041, 0.129422, 0.123869, 0.134878, 0.135596, 0.12228, 0.098214, 0.103197, 0.085239, 0.092997, 0.076862, 0.061843, 0.11501, 0.110933, 0.116967, 0.11911, 0.098915, 0.108051, 0.410873, 0.049973, 0.112798, 0.110376, 0.100415, 0.084483, 0.089626, 0.089194, 0.091624, 0.073117, 0.4355]"
Clc1c([C@@H](OCc2ccc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.094547, 0.136346, -0.033847, 0.138567, -0.297105, 0.020802, 0.067062, -0.130067, -0.162668, 0.149472, -0.160095, -0.162149, -0.115983, -0.118837, 0.033867, 0.094318, -0.54884, -0.040921, -0.117318, -0.096546, -0.163217, 0.173621, -0.135091, -0.230496, 0.070112, 0.07366, 0.076071, 0.123236, 0.132285, 0.133452, 0.107248, 0.122131, 0.105246, 0.148895, 0.125919, 0.149087, 0.129238, 0.138398, 0.158695]"
ClC[C@@H]1OC1,"[-0.205599, -0.08806, 0.123877, -0.35877, -0.073683, 0.13214, 0.135531, 0.092917, 0.119409, 0.122238]"
S(=O)(=O)(N(c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC([O-])=O)c(C(C)C)n1)C)C,"[1.314007, -0.666801, -0.659442, -0.288549, 0.496424, -0.499689, 0.242338, 0.005999, -0.085694, -0.22802, 0.302508, -0.170342, -0.234911, -0.088201, -0.110049, -0.105664, -0.153792, 0.270092, -0.635836, -0.28117, 0.284232, -0.611097, -0.369668, 0.745824, -0.837162, -0.779694, 0.24994, 0.060825, -0.354064, -0.349017, -0.46603, -0.20261, -0.572129, 0.113223, 0.148944, 0.15074, 0.120694, 0.101679, 0.116412, 0.033483, 0.367569, 0.116476, 0.097579, 0.033372, 0.374048, 0.124398, 0.133776, 0.055468, 0.109618, 0.099819, 0.104333, 0.110046, 0.105851, 0.107637, 0.132059, 0.119661, 0.111931, 0.221467, 0.244423, 0.222734]"
O(c1c(OC)ccc([C@@](C#N)(C(C)C)CCC[N@H+](CCc2cc(OC)c(OC)cc2)C)c1)C,"[-0.192197, 0.156011, 0.148973, -0.241331, -0.12508, -0.200469, -0.145984, 0.056615, 0.037612, 0.334925, -0.527389, 0.084995, -0.362839, -0.365752, -0.173719, -0.166272, -0.036896, 0.03269, -0.041316, -0.203007, 0.105366, -0.272298, 0.159367, -0.240382, -0.119295, 0.135366, -0.195429, -0.135576, -0.219808, -0.167282, -0.252239, -0.268448, -0.130994, 0.096406, 0.094152, 0.101352, 0.131138, 0.118439, 0.060747, 0.118988, 0.108643, 0.112759, 0.1093, 0.115487, 0.107405, 0.099636, 0.10249, 0.110592, 0.091418, 0.116102, 0.111964, 0.339297, 0.118523, 0.107322, 0.102961, 0.106575, 0.132094, 0.098617, 0.094985, 0.093219, 0.113161, 0.100956, 0.101583, 0.129096, 0.116314, 0.142265, 0.149725, 0.142794, 0.114169, 0.104759, 0.113945, 0.102704]"
[O-]C(=O)[C@@H]1[NH2+]C[C@@H](O)C1,"[-0.802194, 0.677074, -0.783804, 0.033129, -0.214963, -0.059128, 0.263525, -0.666206, -0.247904, 0.118505, 0.353968, 0.369309, 0.119618, 0.114452, 0.047591, 0.45295, 0.12064, 0.103436]"
FC(F)(F)C(OCF)C(F)(F)F,"[-0.241471, 0.752314, -0.235331, -0.246441, -0.191796, -0.285509, 0.252212, -0.210044, 0.751406, -0.246673, -0.243539, -0.237944, 0.207521, 0.087428, 0.087868]"
Clc1c(F)c(Cc2c(OC)cc3n([C@@H](C(C)C)CO)cc(C([O-])=O)c(=O)c3c2)ccc1,"[-0.115013, 0.033672, 0.173962, -0.1395, 0.01315, -0.178394, 0.005833, 0.245081, -0.178851, -0.136236, -0.335384, 0.196922, -0.060111, 0.023842, 0.06766, -0.359312, -0.366602, 0.073177, -0.609685, 0.03669, -0.271329, 0.739752, -0.823341, -0.826473, 0.411279, -0.682932, -0.128906, -0.127722, -0.13315, -0.096654, -0.146597, 0.113837, 0.104174, 0.11107, 0.1107, 0.117044, 0.111963, 0.094618, 0.053904, 0.104281, 0.111577, 0.112351, 0.116314, 0.117225, 0.113702, 0.08267, 0.065662, 0.415733, 0.151772, 0.115272, 0.118719, 0.116961, 0.135621]"
[N@H+](Cc1c2c(ccc1)cccc2)(C/C=C/C#CC(C)(C)C)C,"[0.0349, -0.100136, 0.017438, 0.021076, 0.06614, -0.13506, -0.093251, -0.143806, -0.140243, -0.101196, -0.090424, -0.152091, -0.051715, -0.109492, -0.048211, -0.148787, -0.134976, 0.304848, -0.38407, -0.381454, -0.383389, -0.246164, 0.320137, 0.137383, 0.136354, 0.113674, 0.110698, 0.131089, 0.111723, 0.112129, 0.111075, 0.118369, 0.134149, 0.129719, 0.130748, 0.131106, 0.118966, 0.113773, 0.113864, 0.118801, 0.113661, 0.114091, 0.114816, 0.11417, 0.119031, 0.134478, 0.133085, 0.162972]"
[O-]C(=O)[C@@H]([NH3+])C(C)C,"[-0.804663, 0.664139, -0.770642, 0.029575, -0.457163, 0.080751, -0.372005, -0.35951, 0.107063, 0.38088, 0.407659, 0.384136, 0.060729, 0.111926, 0.110915, 0.110181, 0.106471, 0.105349, 0.104206]"
[NH2+]([C@@]1(C)C(C)(C)[C@@H]2C[C@H]1CC2)C,"[-0.190963, 0.197094, -0.4274, 0.139481, -0.379769, -0.394504, -0.028851, -0.202822, -0.047532, -0.164787, -0.16356, -0.202822, 0.353205, 0.371552, 0.135013, 0.129055, 0.135409, 0.113408, 0.114117, 0.107583, 0.108709, 0.118755, 0.122617, 0.07222, 0.086878, 0.10009, 0.079606, 0.08283, 0.078075, 0.077207, 0.080911, 0.131345, 0.136454, 0.131396]"
O=C(N1CCN(c2nc(N)c3c(n2)cc(OC)c(OC)c3)CC1)c1occc1,"[-0.693506, 0.451029, -0.122274, -0.039148, -0.03424, -0.186422, 0.504859, -0.641096, 0.482434, -0.643172, -0.144837, 0.266804, -0.636815, -0.318715, 0.197552, -0.210685, -0.128738, 0.124233, -0.252294, -0.130575, -0.202167, -0.035665, -0.052326, 0.057227, -0.133267, 0.055338, -0.19655, -0.173477, 0.091339, 0.101784, 0.089212, 0.078266, 0.381618, 0.377402, 0.141564, 0.101412, 0.103242, 0.102969, 0.111864, 0.100964, 0.091361, 0.154664, 0.088792, 0.072555, 0.102277, 0.087895, 0.138447, 0.156781, 0.162085]"
[O-][n+]1c(N)nc(N2CCCCC2)cc1N,"[-0.736235, 0.134268, 0.499741, -0.671335, -0.575601, 0.3734, -0.150647, -0.012669, -0.144645, -0.117435, -0.143316, -0.020566, -0.429105, 0.394076, -0.775056, 0.359504, 0.398024, 0.074651, 0.061669, 0.086061, 0.07946, 0.068951, 0.0672, 0.083848, 0.076047, 0.057158, 0.072405, 0.165193, 0.362517, 0.362438]"
FC(F)(F)c1ccc(NC(=O)c2c(C)onc2)cc1,"[-0.258941, 0.769814, -0.267634, -0.258626, -0.170308, -0.0714, -0.196649, 0.268625, -0.414646, 0.581014, -0.594098, -0.265922, 0.354233, -0.426826, -0.07921, -0.291172, 0.043, -0.19336, -0.071356, 0.124422, 0.149985, 0.355393, 0.157964, 0.157453, 0.158989, 0.184461, 0.126379, 0.128416]"
S([O-])(=O)(=O)ON1C(=O)N2[C@H](C(=O)N)CC[C@@H]1C2,"[1.362575, -0.665539, -0.680831, -0.671579, -0.328018, -0.101851, 0.56427, -0.459052, -0.303083, 0.008759, 0.578462, -0.560613, -0.68096, -0.165155, -0.167329, 0.07429, -0.091841, 0.084525, 0.316012, 0.322, 0.07085, 0.080825, 0.090523, 0.073271, 0.081801, 0.080857, 0.086829]"
Clc1cc2c(cc1)N(C)C(=O)CC(=O)N2c1ccccc1,"[-0.130674, 0.163957, -0.2239, 0.118962, 0.077251, -0.131632, -0.150228, -0.113409, -0.22191, 0.562332, -0.643959, -0.411684, 0.586032, -0.62253, -0.210055, 0.177333, -0.168177, -0.079096, -0.101255, -0.08681, -0.165583, 0.154182, 0.144611, 0.143964, 0.120456, 0.131729, 0.123322, 0.186597, 0.169428, 0.130157, 0.110773, 0.110812, 0.114629, 0.134375]"
O=C(N1c2c(cccc2)[C@@H](OC(=O)C)Cc2c1cccc2)N,"[-0.756382, 0.729245, -0.27845, 0.153413, -0.049435, -0.121023, -0.103174, -0.077333, -0.17416, 0.190344, -0.34668, 0.736618, -0.670797, -0.528072, -0.237199, 0.045046, 0.130272, -0.166023, -0.094996, -0.095057, -0.143129, -0.735405, 0.123026, 0.115153, 0.114749, 0.129375, 0.07864, 0.171629, 0.186229, 0.192154, 0.115851, 0.114391, 0.132965, 0.113355, 0.108177, 0.119067, 0.378572, 0.399045]"
O=C(Oc1cc([C@@H]([NH+](C)C)C)ccc1)N(CC)C,"[-0.678447, 0.689099, -0.310735, 0.273708, -0.25063, 0.049227, 0.110408, 0.050484, -0.247176, -0.242457, -0.394858, -0.150084, -0.062679, -0.197963, -0.192408, 0.029244, -0.357615, -0.212418, 0.1623, 0.11012, 0.320065, 0.144567, 0.147812, 0.145728, 0.129995, 0.147319, 0.151566, 0.130144, 0.130567, 0.143946, 0.122027, 0.117551, 0.144978, 0.076949, 0.083551, 0.121672, 0.110294, 0.110602, 0.116937, 0.119209, 0.107403]"
FC(F)(F)c1cc(N2CC[NH+](CCn3c4c([nH]c3=O)cccc4)CC2)ccc1,"[-0.263942, 0.766661, -0.255445, -0.256917, -0.115152, -0.218353, 0.200312, -0.179903, -0.063087, -0.079161, -0.000629, -0.072532, -0.042788, -0.171712, 0.075002, 0.158409, -0.424712, 0.635593, -0.71198, -0.194475, -0.114706, -0.11666, -0.179062, -0.061012, -0.066597, -0.20295, -0.063568, -0.144812, 0.141888, 0.13473, 0.087145, 0.132964, 0.134891, 0.337153, 0.122782, 0.119988, 0.120249, 0.111812, 0.39883, 0.138268, 0.108919, 0.109653, 0.130714, 0.130923, 0.128935, 0.125111, 0.083707, 0.129565, 0.116337, 0.119619]"
[NH2+](CCC[C@@]12c3c(cccc3)[C@@H](c3c1cccc3)CC2)C,"[-0.153178, -0.006073, -0.167996, -0.172801, 0.081303, 0.00678, 0.040677, -0.160291, -0.108038, -0.116964, -0.145416, -0.048327, 0.041562, 0.005867, -0.148216, -0.113313, -0.110482, -0.153337, -0.142914, -0.171403, -0.209394, 0.375634, 0.362002, 0.102379, 0.102955, 0.08525, 0.091958, 0.085939, 0.080212, 0.111877, 0.103043, 0.105108, 0.10565, 0.08355, 0.112825, 0.103683, 0.101414, 0.109456, 0.078941, 0.079991, 0.083865, 0.086863, 0.131373, 0.133518, 0.134471]"
S(=O)(=O)(Nc1noc(C)c1)c1ccc(N)cc1,"[1.227751, -0.659392, -0.659807, -0.547796, 0.413481, -0.471466, -0.107573, 0.342963, -0.42119, -0.403303, -0.205856, -0.046677, -0.228614, 0.349252, -0.640136, -0.231291, -0.049839, 0.393883, 0.153455, 0.149938, 0.149651, 0.199202, 0.125213, 0.145067, 0.375409, 0.372535, 0.146235, 0.128907]"
S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1,"[1.231102, -0.656196, -0.664096, -0.577481, 0.588291, -0.516552, 0.177711, -0.24598, 0.17546, -0.500556, -0.207249, -0.046655, -0.233658, 0.349281, -0.629043, -0.23323, -0.046981, 0.390236, 0.105072, 0.142909, 0.104504, 0.129585, 0.143608, 0.376079, 0.374035, 0.143577, 0.126228]"
O=C(OC[C@@](COC(=O)N)(CCC)C)NC(C)C,"[-0.724299, 0.739995, -0.315405, 0.021276, 0.12987, 0.015047, -0.314541, 0.816213, -0.75666, -0.760223, -0.183982, -0.074233, -0.323841, -0.382821, -0.504136, 0.278578, -0.395475, -0.390654, 0.070541, 0.070461, 0.074847, 0.075043, 0.402292, 0.40722, 0.080743, 0.076691, 0.065452, 0.068675, 0.098657, 0.098833, 0.096591, 0.116338, 0.112052, 0.11242, 0.363554, 0.046723, 0.115562, 0.115687, 0.110878, 0.11786, 0.110901, 0.117271]"
Clc1c([C@H]([N@@H+]2Cc3c(scc3)CC2)C(=O)OC)cccc1,"[-0.077576, 0.099516, -0.022419, -0.082433, -0.022647, -0.068906, 0.00923, -0.027327, 0.050005, -0.194862, -0.160503, -0.161574, -0.029032, 0.560745, -0.550393, -0.218633, -0.123911, -0.108339, -0.094275, -0.057977, -0.152047, 0.18808, 0.292145, 0.151258, 0.133261, 0.164217, 0.139355, 0.125287, 0.109695, 0.114672, 0.138479, 0.124674, 0.11789, 0.113072, 0.140403, 0.119427, 0.120046, 0.141397]"
[O-]C(=O)CCCCCCCC([O-])=O,"[-0.870328, 0.743413, -0.830094, -0.286074, -0.099146, -0.123541, -0.126749, -0.117697, -0.090248, -0.289399, 0.74747, -0.856323, -0.854418, 0.093288, 0.114661, 0.060732, 0.062393, 0.06304, 0.063177, 0.062208, 0.064595, 0.071097, 0.068251, 0.062335, 0.068587, 0.099528, 0.099241]"
s1c2c(cccc2)cc1[C@@H](N(O)C(=O)N)C,"[-0.017041, 0.008491, 0.063631, -0.13986, -0.114633, -0.100107, -0.141746, -0.227803, -0.000991, 0.125054, -0.121209, -0.453965, 0.684147, -0.742548, -0.708325, -0.382558, 0.120143, 0.107258, 0.108689, 0.124424, 0.146404, 0.085189, 0.425827, 0.405218, 0.3772, 0.129531, 0.122111, 0.117469]"
Oc1cc([C@@H](O)C[NH2+]C)ccc1,"[-0.573854, 0.344902, -0.285947, 0.043836, 0.197911, -0.609366, -0.066911, -0.135098, -0.193651, -0.185742, -0.057252, -0.260946, 0.465748, 0.137406, 0.060786, 0.435226, 0.111937, 0.115936, 0.357435, 0.373004, 0.127905, 0.121604, 0.122854, 0.104218, 0.107387, 0.140673]"
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(C([O-])=O)=C(/C=C\C)C1,"[-0.157731, 0.047732, -0.179727, 0.486543, -0.522745, 0.000102, -0.383337, 0.533651, -0.631623, 0.031218, -0.448328, -0.01802, -0.105688, -0.226892, 0.342836, -0.569281, -0.238446, -0.107215, -0.0264, 0.687972, -0.790197, -0.812886, 0.03629, -0.183742, -0.027465, -0.320319, -0.168757, 0.114586, 0.123295, 0.349379, 0.15396, 0.397757, 0.400222, 0.398283, 0.126843, 0.136935, 0.477846, 0.146324, 0.121104, 0.10691, 0.093772, 0.115977, 0.116446, 0.105473, 0.145928, 0.121413]"
O=C(N)C1=C(O)[C@@H]([NH+](C)C)[C@H]2[C@@](O)(C1=O)C(O)=C1C(=O)c3c(O)cccc3[C@](O)(C)[C@H]1C2,"[-0.517829, 0.621987, -0.613163, -0.419476, 0.410264, -0.523225, -0.031767, 0.058496, -0.242894, -0.251935, -0.090833, 0.134315, -0.533544, 0.39198, -0.510969, 0.287156, -0.467769, -0.26183, 0.44523, -0.553676, -0.201664, 0.350817, -0.543084, -0.259177, -0.029155, -0.179634, 0.017277, 0.332202, -0.623118, -0.41947, -0.066729, -0.173799, 0.410609, 0.379839, 0.42656, 0.143065, 0.298971, 0.143938, 0.145893, 0.144395, 0.156868, 0.150807, 0.14781, 0.117246, 0.454396, 0.417654, 0.477471, 0.146761, 0.116906, 0.116523, 0.399989, 0.129827, 0.131551, 0.12977, 0.0902, 0.07827, 0.109697]"
O=C(OCC[NH+](C)C)[C@H](c1ccccc1)C1(O)CCCC1,"[-0.55653, 0.623533, -0.245084, 0.02667, -0.079066, 0.085567, -0.244959, -0.253523, -0.270664, 0.102616, -0.123423, -0.097172, -0.108253, -0.098892, -0.148518, 0.370157, -0.679456, -0.228, -0.105295, -0.115546, -0.211886, 0.118071, 0.087837, 0.131267, 0.120767, 0.336221, 0.149202, 0.141043, 0.144968, 0.148259, 0.152752, 0.143817, 0.136652, 0.104424, 0.104703, 0.105576, 0.106913, 0.110471, 0.392204, 0.082549, 0.09563, 0.064241, 0.067767, 0.058159, 0.070563, 0.086667, 0.097001]"
O=C(N1CC(=O)N2[C@H](c3c(cccc3)CC2)C1)C1CCCCC1,"[-0.668942, 0.510023, -0.130413, -0.157823, 0.53034, -0.679453, -0.169431, 0.086633, -0.002884, 0.06611, -0.150078, -0.100113, -0.100918, -0.137164, -0.189471, -0.011777, -0.096453, -0.102111, -0.14017, -0.123306, -0.124421, -0.123945, -0.141974, 0.126707, 0.121908, 0.089738, 0.113074, 0.109608, 0.107826, 0.109166, 0.102043, 0.109647, 0.079896, 0.09022, 0.084689, 0.09572, 0.088181, 0.07555, 0.083491, 0.071516, 0.072176, 0.069817, 0.06609, 0.070556, 0.070054, 0.077322, 0.072748]"
OC[C@@H]([NH2+]CC[NH2+][C@H](CO)CC)CC,"[-0.604935, 0.061742, 0.090618, -0.210255, -0.04007, -0.03808, -0.214467, 0.095551, 0.057915, -0.618881, -0.136501, -0.330337, -0.138009, -0.319391, 0.441161, 0.087296, 0.073629, 0.096795, 0.35704, 0.35011, 0.131755, 0.129497, 0.135838, 0.131648, 0.361333, 0.356825, 0.101317, 0.06942, 0.080204, 0.452596, 0.084638, 0.098673, 0.104801, 0.102289, 0.106615, 0.079328, 0.096046, 0.110738, 0.101083, 0.104424]"
O=C(c1ccc(OCCCC)cc1)CC[NH+]1CCCCC1,"[-0.570495, 0.496845, -0.097306, -0.072947, -0.220809, 0.294645, -0.268168, 0.066789, -0.164691, -0.070446, -0.325215, -0.241451, -0.05587, -0.305663, -0.015108, -0.016618, -0.039285, -0.151642, -0.13032, -0.155746, -0.040689, 0.123895, 0.138487, 0.07057, 0.07202, 0.082947, 0.082049, 0.066222, 0.065724, 0.09623, 0.099206, 0.098868, 0.138894, 0.114238, 0.149475, 0.144348, 0.097702, 0.113189, 0.338896, 0.11642, 0.110111, 0.089209, 0.096375, 0.080806, 0.077544, 0.097075, 0.089566, 0.111278, 0.122847]"
O=C1C=C2[C@](C)(C=C1)[C@H]1[C@@H](O)C[C@]3(C)[C@]4(C(=O)CO)OC(C)(C)O[C@@H]4C[C@H]3[C@@H]1CC2,"[-0.652573, 0.515558, -0.323192, 0.154893, 0.115071, -0.381568, -0.03074, -0.254502, -0.120229, 0.241293, -0.588778, -0.259961, 0.111958, -0.396063, 0.077115, 0.401093, -0.486954, -0.029319, -0.592574, -0.363787, 0.560289, -0.476578, -0.46788, -0.394261, 0.139798, -0.234198, -0.044904, -0.033077, -0.143438, -0.173787, 0.136643, 0.123718, 0.1234, 0.119997, 0.116734, 0.137597, 0.07982, 0.047744, 0.379838, 0.092, 0.097066, 0.127822, 0.13394, 0.128326, 0.126304, 0.113285, 0.426809, 0.139234, 0.137091, 0.140427, 0.141247, 0.136263, 0.140322, 0.074515, 0.102972, 0.105501, 0.057203, 0.069967, 0.08445, 0.089522, 0.097923, 0.103613]"
Fc1c(N2CC(=NOC)[C@@H](C[NH3+])C2)nc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.124923, 0.162418, 0.247878, -0.149395, -0.117205, 0.200767, -0.283291, -0.12514, -0.15929, -0.089604, 0.020458, -0.421556, -0.057424, -0.438566, 0.307787, -0.063522, 0.072774, -0.251717, -0.245344, 0.049016, -0.265454, 0.736748, -0.818317, -0.816793, 0.420293, -0.656769, -0.14053, -0.150718, 0.113149, 0.133227, 0.119101, 0.102712, 0.104128, 0.113546, 0.110546, 0.119061, 0.401263, 0.288073, 0.403268, 0.103746, 0.092062, 0.101117, 0.133899, 0.136045, 0.136709, 0.130788, 0.154879, 0.160098]"
FC(F)(F)c1ccc(C(=NOCC[NH3+])CCCCOC)cc1,"[-0.254282, 0.765913, -0.26308, -0.257876, -0.140948, -0.079266, -0.115099, 0.047658, 0.203819, -0.294182, -0.140959, -0.002082, 0.026945, -0.448218, -0.200075, -0.106632, -0.169125, 0.070307, -0.33358, -0.12472, -0.111359, -0.087132, 0.126822, 0.123993, 0.081335, 0.081909, 0.10806, 0.103537, 0.402851, 0.401656, 0.406382, 0.103731, 0.10378, 0.07593, 0.073144, 0.085106, 0.081848, 0.064428, 0.053072, 0.084333, 0.102158, 0.087074, 0.131703, 0.131119]"
O=C(CCc1cc2c(cc(OC)cc2)cc1)C,"[-0.603962, 0.609143, -0.270034, -0.14385, 0.097199, -0.204426, 0.046928, 0.083334, -0.289241, 0.2614, -0.254383, -0.127056, -0.224754, -0.113544, -0.149357, -0.150103, -0.480735, 0.112983, 0.114711, 0.08857, 0.091024, 0.117029, 0.133874, 0.10073, 0.10277, 0.112527, 0.130779, 0.115204, 0.11448, 0.111155, 0.163201, 0.162847, 0.141557]"
S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1,"[1.098457, -0.694522, -0.690965, -0.184161, -0.062881, -0.233303, 0.336557, -0.696161, -0.226136, -0.062298, -0.183732, -0.064029, -0.227563, 0.337681, -0.674511, -0.232351, -0.060558, 0.120709, 0.139225, 0.377812, 0.376313, 0.141147, 0.116543, 0.117465, 0.141178, 0.367696, 0.365812, 0.137331, 0.119246]"
[O-]C(=O)c1c(O)cccc1,"[-0.806633, 0.698776, -0.763136, -0.223562, 0.338619, -0.576347, -0.242133, -0.052556, -0.151455, -0.063451, 0.396933, 0.129159, 0.107533, 0.10519, 0.103062]"
Clc1c(=O)[nH]c(=O)[nH]c1CN1C(=[NH2+])CCC1,"[-0.057016, -0.153606, 0.577429, -0.631216, -0.473295, 0.73317, -0.682767, -0.400075, 0.23643, -0.125947, -0.091196, 0.47339, -0.600438, -0.240996, -0.123399, -0.028499, 0.425249, 0.364959, 0.141584, 0.175243, 0.415767, 0.396196, 0.142918, 0.143611, 0.097695, 0.098297, 0.097886, 0.088623]"
S(=O)(=O)(Nc1ccc(OCC[N@@H+](CCc2ccc(NS(=O)(=O)C)cc2)C)cc1)C,"[1.321788, -0.667384, -0.682457, -0.575036, 0.222962, -0.172782, -0.198051, 0.245238, -0.276872, 0.034072, -0.069855, 0.027939, -0.03869, -0.20146, 0.07985, -0.135789, -0.211325, 0.261072, -0.57174, 1.355642, -0.673683, -0.703298, -0.575292, -0.20461, -0.139489, -0.249105, -0.222337, -0.170011, -0.569593, 0.379647, 0.139146, 0.132452, 0.102541, 0.082068, 0.129599, 0.117045, 0.333217, 0.1113, 0.115592, 0.100532, 0.106561, 0.117472, 0.117509, 0.377189, 0.224652, 0.229103, 0.234534, 0.134913, 0.119111, 0.147593, 0.153231, 0.148182, 0.137812, 0.125203, 0.219136, 0.206553, 0.218399]"
[O-]C(=O)Cc1n(C)c(C(=O)c2ccc(C)cc2)cc1,"[-0.836769, 0.763988, -0.836401, -0.341509, 0.185435, 0.044523, -0.223091, -0.042802, 0.391816, -0.598457, -0.040094, -0.10224, -0.161431, 0.175217, -0.380798, -0.166086, -0.100896, -0.170944, -0.273738, 0.128488, 0.128818, 0.125768, 0.114371, 0.122658, 0.107532, 0.116118, 0.121463, 0.120611, 0.123924, 0.118188, 0.108092, 0.137308, 0.140936]"
[NH+](CCC=C1c2c(cccc2)C=Cc2c1cccc2)(C)C,"[0.066349, -0.038915, -0.151188, -0.141121, 0.007424, 0.03043, 0.065851, -0.14403, -0.101351, -0.094959, -0.141301, -0.148004, -0.14221, 0.060838, 0.027168, -0.145917, -0.095974, -0.104981, -0.142714, -0.242415, -0.247089, 0.340246, 0.108653, 0.114886, 0.087226, 0.103851, 0.108336, 0.113415, 0.106364, 0.108425, 0.115272, 0.111101, 0.107759, 0.111826, 0.106018, 0.108205, 0.113324, 0.140323, 0.137464, 0.14864, 0.140816, 0.14181, 0.15015]"
[O-]C(=O)/C=C(\C=C/C=C(/C=C\C1=C(C)CCCC1(C)C)C)C,"[-0.708899, 0.666411, -0.699601, -0.281789, 0.125351, -0.082551, -0.119466, -0.113518, 0.123177, -0.129696, -0.125791, -0.017139, 0.079404, -0.361134, -0.157231, -0.118645, -0.17385, 0.197532, -0.375976, -0.380625, -0.358364, -0.355902, 0.090964, 0.086862, 0.06781, 0.101479, 0.090977, 0.071653, 0.095197, 0.101013, 0.105163, 0.067622, 0.064272, 0.061424, 0.053657, 0.06458, 0.074194, 0.092428, 0.097631, 0.107728, 0.109264, 0.106921, 0.098844, 0.103103, 0.091937, 0.104875, 0.079767, 0.086279, 0.092657]"
O1[C@@H](c2ccccc2)[C@H](C)[N@@H+](C)CC1,"[-0.338225, 0.098589, 0.036675, -0.138671, -0.093988, -0.101525, -0.093844, -0.142962, 0.093227, -0.390153, 0.003045, -0.243038, -0.086117, 0.033388, 0.07829, 0.112644, 0.110758, 0.108218, 0.108252, 0.115817, 0.104388, 0.139135, 0.128381, 0.131525, 0.337738, 0.145116, 0.142561, 0.153511, 0.130433, 0.131018, 0.103179, 0.082637]"
[NH2+]([C@H](Cc1ccccc1)C)C,"[-0.194404, 0.198809, -0.245087, 0.107627, -0.160623, -0.095514, -0.109655, -0.097959, -0.15527, -0.403376, -0.203134, 0.364897, 0.378593, 0.076449, 0.098494, 0.111852, 0.115103, 0.105583, 0.103962, 0.106476, 0.112042, 0.132763, 0.130362, 0.122485, 0.133495, 0.132196, 0.133834]"
Fc1cc2onc([C@@H]3CC[N@H+](CCCOc4c(OC)cc(C(=O)C)cc4)CC3)c2cc1,"[-0.159171, 0.329811, -0.329989, 0.242551, -0.101917, -0.302835, 0.17413, -0.008498, -0.176238, -0.045134, 0.036157, -0.054249, -0.195852, 0.076787, -0.254235, 0.177832, 0.145479, -0.194274, -0.136465, -0.228634, -0.061125, 0.554348, -0.609511, -0.475223, -0.103235, -0.201342, -0.048137, -0.178664, -0.116841, -0.055847, -0.250009, 0.190035, 0.091016, 0.117319, 0.090759, 0.114257, 0.116534, 0.325673, 0.121752, 0.112204, 0.097022, 0.105069, 0.073469, 0.076175, 0.106369, 0.107074, 0.115637, 0.134823, 0.153886, 0.169497, 0.145541, 0.11072, 0.141499, 0.125187, 0.103583, 0.107455, 0.107941, 0.134141, 0.155693]"
O=C1O[C@@]2([C@]3(C)[C@H]([C@@H]4[C@@H]5[C@H](C6=CC(=O)CC[C@]6(C)[C@H]4CC3)C5)[C@H]3[C@@H]2C3)CC1,"[-0.664927, 0.682842, -0.320724, 0.247523, 0.082168, -0.379612, -0.040905, -0.041778, -0.047546, -0.088663, 0.164317, -0.345869, 0.538395, -0.656392, -0.256596, -0.165195, 0.107769, -0.379635, -0.049364, -0.150095, -0.178164, -0.247145, -0.057128, -0.147049, -0.253334, -0.19181, -0.292317, 0.112311, 0.114264, 0.11221, 0.061983, 0.065091, 0.089585, 0.105327, 0.13451, 0.117683, 0.121947, 0.084646, 0.089659, 0.118085, 0.114322, 0.120044, 0.060417, 0.074351, 0.080974, 0.076466, 0.083367, 0.124004, 0.120613, 0.087116, 0.103719, 0.121781, 0.120941, 0.108769, 0.10119, 0.151991, 0.153868]"
[NH3+][C@@]12C[C@@]3(C)C[C@@](C)(C1)C[C@H](C3)C2,"[-0.497148, 0.315839, -0.275675, 0.202856, -0.387046, -0.241011, 0.200548, -0.385851, -0.27405, -0.217951, 0.050043, -0.222107, -0.253754, 0.394119, 0.394399, 0.393954, 0.101711, 0.101579, 0.109276, 0.107035, 0.106963, 0.084055, 0.085696, 0.107202, 0.109282, 0.106373, 0.101533, 0.100496, 0.079078, 0.083293, 0.056817, 0.083266, 0.081505, 0.098294, 0.099379]"
Oc1cc(O)cc([C@H](O)C[NH2+]C(C)(C)C)c1,"[-0.577584, 0.374392, -0.419209, 0.375044, -0.567125, -0.325711, 0.075425, 0.196393, -0.594577, -0.059059, -0.270076, 0.390861, -0.430335, -0.428628, -0.42154, -0.338052, 0.478473, 0.175427, 0.466024, 0.124556, 0.056954, 0.438813, 0.120686, 0.111879, 0.340384, 0.364419, 0.135012, 0.131478, 0.140581, 0.13302, 0.133706, 0.134309, 0.127049, 0.136479, 0.137354, 0.133177]"
Clc1c([C@H](OCc2ccc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.087082, 0.132892, -0.05413, 0.1483, -0.312586, 0.018677, 0.063158, -0.11558, -0.161372, 0.148371, -0.158332, -0.157251, -0.127956, -0.113512, 0.026556, 0.107106, -0.542675, -0.043655, -0.119376, -0.086377, -0.167538, 0.17828, -0.129067, -0.225629, 0.072117, 0.065304, 0.067569, 0.117887, 0.133776, 0.131886, 0.125054, 0.107402, 0.111405, 0.134355, 0.124366, 0.149093, 0.133825, 0.144257, 0.160481]"
O=C(O[C@H](C[N+](C)(C)C)C)C,"[-0.637527, 0.724912, -0.320078, 0.247583, -0.158123, 0.276221, -0.283207, -0.283082, -0.273233, -0.421777, -0.512859, 0.075981, 0.149681, 0.139738, 0.153649, 0.155196, 0.153848, 0.153962, 0.151073, 0.150827, 0.142305, 0.14902, 0.14863, 0.137566, 0.127317, 0.140098, 0.158404, 0.177866, 0.176008]"
Clc1cc2nccc(N[C@H](CCC[NH+](CC)CC)C)c2cc1,"[-0.141291, 0.17054, -0.247938, 0.247169, -0.565759, 0.144033, -0.312604, 0.262406, -0.377137, 0.211614, -0.173521, -0.155285, -0.045577, -0.020337, 0.008098, -0.360648, 0.001247, -0.363698, -0.392403, -0.083667, -0.095756, -0.169512, 0.141078, 0.090813, 0.135906, 0.317981, 0.056736, 0.086953, 0.092841, 0.086934, 0.097049, 0.115331, 0.104769, 0.318626, 0.106211, 0.108409, 0.131341, 0.118967, 0.126226, 0.109755, 0.115526, 0.132267, 0.122494, 0.12237, 0.116263, 0.114225, 0.120089, 0.136032, 0.134832]"
O=c1n(Cc2c(C#N)cccc2)c(N2C[C@H]([NH3+])CCC2)cc(=O)n1C,"[-0.621618, 0.598804, -0.197941, -0.062848, 0.078232, -0.025534, 0.310269, -0.506256, -0.097825, -0.099103, -0.050878, -0.146344, 0.348137, -0.221203, -0.097947, 0.195813, -0.468243, -0.193082, -0.13333, -0.013242, -0.453236, 0.573008, -0.655592, -0.171366, -0.204661, 0.116346, 0.129484, 0.138254, 0.124108, 0.118755, 0.132937, 0.117045, 0.08873, 0.086909, 0.398203, 0.397511, 0.393688, 0.100321, 0.087363, 0.096333, 0.084583, 0.063861, 0.071578, 0.18997, 0.125852, 0.128712, 0.125442]"
Brc1ccc(C(=O)c2c(N)c(CC([O-])=O)ccc2)cc1,"[-0.13122, 0.134135, -0.14394, -0.062465, -0.052171, 0.458513, -0.552491, -0.171939, 0.235957, -0.6756, 0.020607, -0.309224, 0.752805, -0.842594, -0.843348, -0.126366, -0.137878, -0.109669, -0.067848, -0.14132, 0.140664, 0.119582, 0.348222, 0.33521, 0.117717, 0.114362, 0.105748, 0.109336, 0.113827, 0.121261, 0.140128]"
Fc1c(N2CC[NH2+]CC2)cc2n(C3CC3)cc(C([O-])=O)c(=O)c2c1,"[-0.145821, 0.192294, 0.112493, -0.108522, -0.053131, -0.028081, -0.197173, -0.028597, -0.06281, -0.309115, 0.175184, -0.040762, 0.080482, -0.24614, -0.24649, 0.037885, -0.274717, 0.738489, -0.825112, -0.82723, 0.408379, -0.683652, -0.11784, -0.214962, 0.087727, 0.111829, 0.120156, 0.123703, 0.371791, 0.384758, 0.115872, 0.125995, 0.084376, 0.111211, 0.126665, 0.093604, 0.134407, 0.129668, 0.126805, 0.130307, 0.141944, 0.14413]"
O=C(C(c1ccccc1)(c1ccccc1)C[C@@H]([NH+](C)C)C)CC,"[-0.446386, 0.466787, -0.050877, 0.054596, -0.141943, -0.091638, -0.098794, -0.094083, -0.134115, 0.05715, -0.14669, -0.085078, -0.100406, -0.086252, -0.125971, -0.252817, 0.159868, 0.025538, -0.241129, -0.246594, -0.391339, -0.224295, -0.307438, 0.123544, 0.108861, 0.105225, 0.111153, 0.103048, 0.107241, 0.108857, 0.108714, 0.108724, 0.113374, 0.121345, 0.11279, 0.063135, 0.276916, 0.142609, 0.145177, 0.147524, 0.142149, 0.146484, 0.142344, 0.126435, 0.139734, 0.128394, 0.135675, 0.107853, 0.101691, 0.10764, 0.115272]"
Clc1cc2c(cc1)Oc1c(cccc1)[C@@H]1[C@H]2C[N@@H+](C)C1,"[-0.09775, 0.159698, -0.201609, -0.023962, 0.203658, -0.1526, -0.115168, -0.253243, 0.212342, -0.045673, -0.136723, -0.085338, -0.047153, -0.172998, -0.023128, -0.027158, -0.075681, 0.044626, -0.240391, -0.078712, 0.108349, 0.14148, 0.135494, 0.093156, 0.110958, 0.115295, 0.134199, 0.076563, 0.078203, 0.11092, 0.114202, 0.276638, 0.152855, 0.143719, 0.143791, 0.107967, 0.113174]"
S1[C@H]2N(C(=O)[C@H]2NC(=O)[C@H]([NH3+])c2ccc(O)cc2)C(C([O-])=O)=C(/C=C/C)C1,"[-0.150772, 0.034904, -0.173211, 0.50791, -0.518257, -0.00291, -0.396603, 0.534017, -0.624323, 0.025898, -0.439926, -0.016937, -0.112717, -0.223084, 0.344683, -0.568116, -0.246252, -0.101344, -0.03118, 0.68888, -0.801757, -0.789775, 0.019834, -0.18887, -0.02389, -0.328828, -0.16611, 0.120549, 0.111789, 0.368581, 0.135026, 0.404163, 0.385326, 0.401052, 0.123022, 0.139489, 0.47928, 0.147695, 0.131348, 0.10687, 0.096655, 0.113868, 0.112437, 0.116127, 0.118022, 0.137437]"
[O-]C(=O)[C@@H]([NH3+])CCC([O-])=O,"[-0.815735, 0.679371, -0.789313, 0.047837, -0.458324, -0.146037, -0.284468, 0.735449, -0.750214, -0.847065, 0.102781, 0.333064, 0.368806, 0.390581, 0.096159, 0.098097, 0.121751, 0.117261]"
O=C1NCNC(=O)C1(c1ccccc1)CC,"[-0.669881, 0.558136, -0.441152, 0.174758, -0.437804, 0.558029, -0.680603, -0.128472, 0.070567, -0.152958, -0.093503, -0.105545, -0.09596, -0.143372, -0.101507, -0.320834, 0.387722, 0.05397, 0.115279, 0.387642, 0.114335, 0.108701, 0.110172, 0.111539, 0.111888, 0.094093, 0.09164, 0.100192, 0.115702, 0.107224]"
O=C(c1ccccc1)[C@@H]([NH+](CC)CC)C,"[-0.495492, 0.429207, -0.046192, -0.104834, -0.092595, -0.072061, -0.092465, -0.100558, 0.026689, -0.043277, 0.009907, -0.36524, 0.008335, -0.357334, -0.378006, 0.130903, 0.117173, 0.116717, 0.118004, 0.117828, 0.143517, 0.326171, 0.102463, 0.11209, 0.137973, 0.116306, 0.119153, 0.119018, 0.111367, 0.130191, 0.116176, 0.128561, 0.136219, 0.135734, 0.138352]"
[NH2+](CC[NH2+]CC[NH3+])CC[NH3+],"[-0.168875, -0.044519, -0.04625, -0.167288, -0.050454, 0.006988, -0.459138, -0.055829, 0.009064, -0.450352, 0.360014, 0.360249, 0.125404, 0.139748, 0.13262, 0.13881, 0.35781, 0.360131, 0.133849, 0.129008, 0.116842, 0.118949, 0.404402, 0.416528, 0.409426, 0.130957, 0.133237, 0.120001, 0.116625, 0.408815, 0.408385, 0.404842]"
Clc1c([C@H](OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1,"[-0.083573, 0.133513, -0.054151, 0.147977, -0.295821, 0.017033, 0.015069, 0.120162, -0.108246, -0.23181, 0.16819, -0.139026, -0.165656, -0.102157, -0.117447, 0.028007, 0.107425, -0.544008, -0.047407, -0.119056, -0.084794, -0.159806, 0.179034, -0.12942, -0.225481, 0.075705, 0.069012, 0.063376, 0.159501, 0.135848, 0.120838, 0.11792, 0.107243, 0.134877, 0.126525, 0.150603, 0.130003, 0.139258, 0.160741]"
[O-]C(=O)[C@@](NN)(Cc1cc(O)c(O)cc1)C,"[-0.820072, 0.653732, -0.811589, 0.149609, -0.304805, -0.627922, -0.219836, 0.110318, -0.283108, 0.205213, -0.551195, 0.18853, -0.554543, -0.238234, -0.176614, -0.37429, 0.243328, 0.288246, 0.306449, 0.095168, 0.092759, 0.135765, 0.446551, 0.475393, 0.139331, 0.091625, 0.113335, 0.123101, 0.103755]"
[O-]C(=O)[C@@H]([NH3+])CC(C)C,"[-0.79092, 0.673133, -0.800099, 0.047751, -0.456654, -0.215758, 0.123044, -0.369606, -0.362137, 0.106565, 0.398904, 0.378961, 0.40437, 0.094883, 0.092835, 0.045188, 0.107123, 0.107308, 0.104199, 0.102264, 0.106002, 0.102642]"
O=C(Nc1cc(C(=O)C)c(OC[C@H](O)C[NH2+]C(C)C)cc1)CCC,"[-0.672446, 0.607032, -0.428927, 0.221062, -0.185763, -0.145874, 0.56882, -0.502835, -0.485196, 0.235373, -0.266656, -0.013476, 0.195345, -0.624326, -0.073022, -0.219112, 0.241976, -0.401876, -0.398726, -0.206945, -0.135557, -0.287429, -0.048903, -0.332231, 0.36377, 0.151602, 0.176708, 0.160365, 0.149626, 0.093756, 0.090027, 0.063444, 0.359939, 0.120128, 0.12093, 0.356398, 0.348813, 0.077955, 0.125831, 0.130172, 0.12778, 0.129679, 0.134173, 0.120184, 0.147278, 0.12952, 0.115281, 0.119143, 0.06686, 0.075021, 0.103828, 0.104027, 0.097457]"
Clc1cc2c(cc1)N(C)C(=O)[C@@H](O)N=C2c1ccccc1,"[-0.13365, 0.15189, -0.168033, -0.048932, 0.141477, -0.147915, -0.126651, -0.121994, -0.216526, 0.456967, -0.604591, 0.250038, -0.629181, -0.46536, 0.246816, 0.01549, -0.12177, -0.088036, -0.089057, -0.092262, -0.124405, 0.142359, 0.148357, 0.145136, 0.123945, 0.12065, 0.13118, 0.097283, 0.443058, 0.115436, 0.110042, 0.1091, 0.113626, 0.115509]"
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,"[-0.187752, 0.037049, 0.041588, -0.188214, 0.037954, -0.186941, 0.03733, -0.187567, 0.042104, -0.187697, 0.037739, -0.186761, 0.149958, 0.148723, 0.148075, 0.149543, 0.146938, 0.147929]"
O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,"[-0.600037, 0.115527, 0.140406, -0.593336, 0.151892, -0.634736, 0.051458, -0.630379, 0.131974, -0.598832, 0.067651, -0.630194, 0.411738, 0.048404, 0.065737, 0.408524, 0.04487, 0.424017, 0.057798, 0.065172, 0.455295, 0.057928, 0.441503, 0.062852, 0.07211, 0.412659]"
FC(F)(F)[C@H](F)OC(F)F,"[-0.23072, 0.695793, -0.231864, -0.238761, 0.209164, -0.183214, -0.397358, 0.600654, -0.223501, -0.239758, 0.144603, 0.094962]"
Clc1c(CC[NH+]2CCN(c3nsc4c3cccc4)CC2)cc2c(c1)NC(=O)C2,"[-0.118009, 0.103581, 0.029421, -0.192431, -0.041996, -0.006957, -0.063687, -0.045942, -0.199244, 0.314306, -0.501049, 0.113586, 0.014013, -0.056933, -0.098581, -0.108193, -0.06924, -0.132044, -0.057722, -0.062543, -0.169785, 0.02616, 0.197943, -0.267501, -0.399184, 0.625923, -0.680923, -0.320512, 0.115104, 0.09656, 0.112794, 0.105077, 0.3345, 0.12896, 0.124011, 0.1112, 0.085269, 0.121325, 0.115752, 0.113308, 0.131219, 0.095235, 0.112969, 0.134118, 0.128763, 0.132181, 0.158626, 0.38572, 0.161582, 0.163273]"
O=c1nc(N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.691021, 0.690668, -0.721864, 0.675072, -0.646371, -0.55893, 0.289801, -0.195565, 0.227566, -0.376481, 0.109692, 0.067761, -0.630539, 0.130908, -0.609337, 0.108407, -0.582682, 0.411865, 0.405925, 0.138329, 0.06048, 0.069122, 0.063851, 0.062674, 0.4541, 0.06614, 0.460724, 0.096712, 0.422992]"
[O-]C(=O)[C@@H](c1ccc(CC(C)C)cc1)C,"[-0.805978, 0.71264, -0.866852, -0.104598, 0.081411, -0.163373, -0.154326, 0.100146, -0.210067, 0.135795, -0.361022, -0.369671, -0.158173, -0.144619, -0.334093, 0.081118, 0.108564, 0.10831, 0.084678, 0.082809, 0.040056, 0.10264, 0.094119, 0.101872, 0.10232, 0.100559, 0.102957, 0.11106, 0.1043, 0.104378, 0.106818, 0.106224]"
O=C(OC)[C@@H](c1ccccc1)[C@H]1[NH2+]CCCC1,"[-0.564492, 0.616109, -0.244204, -0.132894, -0.240276, 0.087465, -0.151438, -0.085436, -0.103103, -0.08981, -0.151943, 0.127477, -0.224001, 0.002415, -0.159338, -0.124445, -0.189255, 0.11138, 0.114402, 0.125197, 0.161058, 0.120477, 0.106667, 0.105498, 0.108986, 0.119781, 0.094686, 0.344054, 0.360448, 0.102674, 0.102822, 0.090636, 0.095581, 0.079196, 0.083402, 0.102867, 0.097357]"
ClC[C@H]1OC1,"[-0.206871, -0.084485, 0.127407, -0.360316, -0.071484, 0.134433, 0.130882, 0.091144, 0.118002, 0.121287]"
[O-]C(=O)C[C@@H](C[NH3+])CC(C)C,"[-0.839173, 0.758567, -0.852991, -0.330672, 0.027542, 0.007126, -0.432864, -0.209778, 0.130197, -0.368, -0.36335, 0.118512, 0.109997, 0.062819, 0.08897, 0.098375, 0.385397, 0.402, 0.38479, 0.075637, 0.089123, 0.041402, 0.100889, 0.10512, 0.105923, 0.103102, 0.100726, 0.100612]"
P([O-])([O-])(=O)OP([O-])([O-])=O,"[1.662149, -1.132035, -1.090998, -1.083706, -0.708662, 1.657665, -1.081884, -1.129396, -1.093133]"
Oc1cc(O)cc([C@@H](O)C[NH2+]C(C)(C)C)c1,"[-0.576563, 0.371023, -0.418708, 0.372874, -0.578636, -0.336489, 0.076216, 0.201641, -0.595804, -0.07243, -0.244069, 0.385943, -0.427254, -0.426498, -0.433064, -0.327323, 0.477252, 0.174023, 0.477724, 0.131989, 0.06221, 0.439516, 0.120139, 0.112427, 0.341436, 0.357023, 0.127892, 0.138436, 0.136466, 0.132857, 0.131178, 0.133716, 0.131601, 0.140143, 0.136913, 0.126199]"
Fc1cc2c(cc1)O[C@H]([C@H](O)C[NH2+]C[C@@H](O)[C@H]1Oc3c(cc(F)cc3)CC1)CC2,"[-0.151891, 0.295474, -0.256139, 0.010896, 0.184221, -0.174014, -0.196504, -0.279333, 0.141657, 0.15282, -0.538506, -0.073755, -0.16358, -0.07556, 0.155582, -0.538851, 0.139714, -0.280022, 0.185896, 0.009923, -0.254538, 0.296, -0.15145, -0.199941, -0.1731, -0.137428, -0.200564, -0.198232, -0.139036, 0.143266, 0.120251, 0.138386, 0.058154, 0.046856, 0.381853, 0.123448, 0.119554, 0.300302, 0.30206, 0.119351, 0.124135, 0.045937, 0.381021, 0.058796, 0.14239, 0.141134, 0.118519, 0.090207, 0.101058, 0.086974, 0.094722, 0.092825, 0.087005, 0.090406, 0.101652]"
O=C1N(C)C(=O)[C@]([C@@H](C#CCC)C)(CC=C)C(=O)N1,"[-0.624191, 0.683126, -0.197806, -0.205975, 0.51741, -0.526187, -0.131459, 0.111288, -0.186487, -0.087162, -0.030958, -0.315629, -0.350318, -0.159527, -0.018571, -0.354962, 0.578554, -0.5338, -0.499091, 0.125978, 0.132102, 0.125503, 0.09832, 0.098299, 0.096674, 0.105612, 0.106083, 0.104583, 0.116775, 0.126261, 0.114425, 0.102961, 0.111703, 0.085981, 0.139122, 0.133362, 0.408001]"
P([O-])([O-])(=O)C(P([O-])([O-])=O)(O)C,"[1.303644, -1.02548, -0.994589, -0.989415, -0.05834, 1.314515, -1.030081, -1.006653, -1.036744, -0.573328, -0.307513, 0.327747, 0.060362, -0.000962, 0.016837]"
Clc1c(N2C[C@H]([NH3+])CCCC2)c(F)cc2c1n(C1CC1)cc(C([O-])=O)c2=O,"[-0.060194, -0.006441, 0.023134, -0.156138, -0.111464, 0.188435, -0.485229, -0.195259, -0.119894, -0.144177, -0.029072, 0.219911, -0.133949, -0.218414, -0.081338, 0.105184, -0.030346, 0.068595, -0.242856, -0.247932, 0.04941, -0.26933, 0.73563, -0.818475, -0.819513, 0.418999, -0.655655, 0.115948, 0.077946, 0.073532, 0.400059, 0.406328, 0.397188, 0.092285, 0.102265, 0.076781, 0.07295, 0.08913, 0.078064, 0.051604, 0.08141, 0.147367, 0.086914, 0.129422, 0.127042, 0.129197, 0.130316, 0.150628]"
ON=Cc1[n+](C)cccc1,"[-0.412171, -0.116255, -0.038525, 0.17743, 0.141024, -0.275473, 0.042812, -0.120653, 0.015363, -0.157855, 0.458667, 0.155086, 0.151322, 0.162418, 0.159542, 0.178105, 0.15993, 0.155596, 0.163638]"
[O-]C(=O)[C@H](c1cc(C(=O)c2ccccc2)ccc1)C,"[-0.806371, 0.716475, -0.862543, -0.112009, 0.103112, -0.159549, -0.033778, 0.446481, -0.566465, -0.044287, -0.103474, -0.094586, -0.076955, -0.095033, -0.098015, -0.11804, -0.085891, -0.122743, -0.329162, 0.087896, 0.11809, 0.114684, 0.114935, 0.115453, 0.115131, 0.11307, 0.115913, 0.113935, 0.113701, 0.104478, 0.107312, 0.108237]"
Oc1cc2c(cc1)C[C@H]1[N@@H+](C)CC[C@]23[C@H]1CCCC3,"[-0.576236, 0.334214, -0.281481, 0.028033, 0.011064, -0.117796, -0.26208, -0.22869, 0.114484, -0.002766, -0.226476, -0.035265, -0.201613, 0.085491, -0.073653, -0.150065, -0.123443, -0.119924, -0.177246, 0.461286, 0.128772, 0.11536, 0.140793, 0.10707, 0.107525, 0.087728, 0.347681, 0.147828, 0.127618, 0.135297, 0.111127, 0.110972, 0.111062, 0.085359, 0.076858, 0.078724, 0.07753, 0.071047, 0.072391, 0.071951, 0.066294, 0.082522, 0.080655]"
O=C(OCC)[C@]1(c2ccccc2)CC[N@@H+](C)CC1,"[-0.604545, 0.591259, -0.268038, 0.125995, -0.362759, -0.022556, 0.048334, -0.139768, -0.089406, -0.09965, -0.090263, -0.14135, -0.202381, -0.025402, 0.025934, -0.241087, -0.031516, -0.209676, 0.071677, 0.070273, 0.12175, 0.116308, 0.118151, 0.117537, 0.10715, 0.106313, 0.109739, 0.111782, 0.11112, 0.10825, 0.10699, 0.122485, 0.341864, 0.139055, 0.139665, 0.148147, 0.12332, 0.109308, 0.120947, 0.115043]"
O=C1N([C@H]2C(=O)NC(=O)CC2)Cc2c(N)cccc21,"[-0.641887, 0.497903, -0.17927, -0.012959, 0.576827, -0.588649, -0.461436, 0.649403, -0.640786, -0.286055, -0.150406, -0.065331, -0.054142, 0.258519, -0.698305, -0.208647, -0.08217, -0.145474, -0.090151, 0.15195, 0.393749, 0.139638, 0.150987, 0.110179, 0.095423, 0.106575, 0.116376, 0.357524, 0.346696, 0.130799, 0.111901, 0.11122]"
O=C1OCc2c(=O)n3c(cc2[C@@]1(O)CC)-c1nc2c(c(C[NH+](C)C)c(O)cc2)cc1C3,"[-0.575267, 0.578186, -0.281923, 0.057666, -0.148703, 0.491232, -0.687164, -0.102192, 0.151714, -0.23527, 0.049159, 0.189437, -0.582439, -0.16371, -0.318707, 0.148787, -0.414896, 0.184954, 0.016267, -0.121028, -0.080707, 0.071967, -0.242172, -0.24537, 0.296634, -0.493523, -0.204253, -0.127813, -0.135848, 0.036481, -0.062469, 0.097661, 0.108139, 0.144039, 0.453133, 0.113552, 0.100166, 0.101598, 0.101008, 0.107334, 0.123179, 0.147286, 0.30965, 0.130876, 0.155312, 0.144836, 0.140803, 0.153438, 0.143494, 0.468551, 0.16231, 0.128635, 0.150882, 0.133934, 0.131155]"
O=C(OCC(=O)c1ccccc1)CCC/C=C1\C[C@H]2[C@H](/C=C/[C@@H](O)[C@H](CC#CC)C)[C@@H](O)C[C@@H]2C1,"[-0.618423, 0.655886, -0.280345, -0.076746, 0.443417, -0.528631, -0.058522, -0.098081, -0.099974, -0.062769, -0.099587, -0.081816, -0.294987, -0.092478, -0.103546, -0.212992, 0.082924, -0.204456, -0.025845, -0.067414, -0.119826, -0.21149, 0.229636, -0.636642, 0.012067, -0.101007, -0.183626, -0.09903, -0.274521, -0.359698, 0.27086, -0.659627, -0.254107, 0.015164, -0.212463, 0.129521, 0.146625, 0.127431, 0.117596, 0.116739, 0.11835, 0.111024, 0.124284, 0.127221, 0.075913, 0.079292, 0.078984, 0.079169, 0.095194, 0.093569, 0.088301, 0.068011, 0.081929, 0.102783, 0.115044, 0.056943, 0.402174, 0.069068, 0.106953, 0.104806, 0.132663, 0.132784, 0.134295, 0.109118, 0.10209, 0.111613, 0.021436, 0.432644, 0.089501, 0.092584, 0.059229, 0.087542, 0.086271]"
[O-]C(=O)C1=C[C@H]([NH+]=C(N)N)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O)CO)O1,"[-0.788086, 0.66036, -0.813754, 0.101035, -0.28967, 0.139846, -0.467474, 0.683168, -0.715622, -0.683278, 0.055149, -0.438018, 0.653923, -0.651096, -0.488158, 0.091376, 0.136279, -0.597093, 0.159639, -0.641058, 0.058274, -0.608568, -0.250607, 0.134974, 0.092854, 0.324626, 0.408353, 0.40508, 0.415415, 0.388581, 0.091347, 0.355404, 0.15996, 0.148918, 0.164284, 0.087859, 0.056392, 0.425468, 0.042853, 0.418097, 0.062149, 0.073649, 0.437168]"
O=C(OCC)c1n([C@@H](c2ccccc2)C)cnc1,"[-0.594434, 0.577455, -0.280502, 0.125401, -0.361261, -0.096137, 0.002431, 0.113007, 0.032482, -0.140668, -0.094665, -0.100426, -0.094755, -0.138328, -0.383527, 0.139158, -0.498495, 0.012105, 0.066619, 0.070945, 0.11752, 0.117463, 0.119512, 0.081816, 0.113588, 0.109975, 0.107637, 0.109231, 0.113914, 0.122868, 0.124391, 0.129517, 0.137215, 0.13895]"
S1C(C)(C)[C@H](C([O-])=O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@@H]12,"[-0.179701, 0.227114, -0.407302, -0.393161, -0.067783, 0.691777, -0.787094, -0.830238, -0.226427, 0.500422, -0.530898, 0.004903, -0.394343, 0.540748, -0.603296, 0.016232, -0.449016, 0.031467, -0.140673, -0.086482, -0.090723, -0.081972, -0.154318, 0.04796, 0.127989, 0.131207, 0.122407, 0.13576, 0.118901, 0.12955, 0.110459, 0.132001, 0.291378, 0.159698, 0.406323, 0.401647, 0.398035, 0.127952, 0.111375, 0.109688, 0.111883, 0.130176, 0.106378]"
O1c2c(O)ccc3c2[C@@]24[C@@]5([C@H]([N@@H+](CC6CC6)CC2)C3)C[C@H]([C@](O)(C(C)(C)C)C)[C@@](OC)([C@H]14)CC5,"[-0.277018, 0.10504, 0.222307, -0.554475, -0.235819, -0.159581, 0.05962, -0.113773, 0.03879, 0.049519, 0.067353, -0.034986, -0.053644, -0.035956, -0.229102, -0.239575, -0.03267, -0.197708, -0.221238, -0.211362, -0.102919, 0.325733, -0.626185, 0.184574, -0.377787, -0.385833, -0.385937, -0.445582, 0.210338, -0.28066, -0.135421, 0.062242, -0.208535, -0.160371, 0.467687, 0.140557, 0.115535, 0.110497, 0.30669, 0.10858, 0.122979, 0.097942, 0.118502, 0.118702, 0.118254, 0.12028, 0.114513, 0.124505, 0.109949, 0.119568, 0.116602, 0.105988, 0.093667, 0.092064, 0.066097, 0.41577, 0.105286, 0.105182, 0.111783, 0.108395, 0.107885, 0.114215, 0.106809, 0.100238, 0.110992, 0.123674, 0.124512, 0.118638, 0.108818, 0.093136, 0.085039, 0.082182, 0.100142, 0.093575, 0.086608, 0.088582]"
O=c1n([C@H]2O[C@@H](CO)[C@H](O)C2)cc(C)c(=O)[nH]1,"[-0.678234, 0.672461, -0.208776, 0.322037, -0.349209, 0.094191, 0.051014, -0.613629, 0.231442, -0.659071, -0.289216, 0.04317, -0.086608, -0.340289, 0.568851, -0.656969, -0.468526, 0.06116, 0.064642, 0.079148, 0.071139, 0.433949, 0.063308, 0.452292, 0.12758, 0.12674, 0.116592, 0.119159, 0.131321, 0.120631, 0.3997]"
O=C(Oc1c([C@@H](c2ccccc2)CC[NH+](C(C)C)C(C)C)cc(CO)cc1)C(C)C,"[-0.587523, 0.630972, -0.305747, 0.199282, -0.004496, -0.029914, 0.074691, -0.144344, -0.090118, -0.108589, -0.087393, -0.153107, -0.192083, -0.033417, -0.097029, 0.211121, -0.39717, -0.401994, 0.204628, -0.393613, -0.393564, -0.186436, 0.046916, 0.095268, -0.630564, -0.131288, -0.193788, -0.021521, -0.34533, -0.351471, 0.086264, 0.106798, 0.103918, 0.104625, 0.103888, 0.112795, 0.100633, 0.117112, 0.129482, 0.072991, 0.308896, 0.084451, 0.125996, 0.140248, 0.130023, 0.135697, 0.132329, 0.127365, 0.078989, 0.121923, 0.125131, 0.138487, 0.131749, 0.138167, 0.118895, 0.131588, 0.056348, 0.076519, 0.424051, 0.118388, 0.144887, 0.094162, 0.122674, 0.115213, 0.111373, 0.120164, 0.114564, 0.110839]"
Clc1ccc([C@H](c2ncccc2)CC[NH+](C)C)cc1,"[-0.157311, 0.149055, -0.154983, -0.114848, 0.071633, -0.073977, 0.246106, -0.412696, 0.089745, -0.15544, -0.031106, -0.195814, -0.189115, -0.04197, 0.081466, -0.244413, -0.245071, -0.129644, -0.158646, 0.134511, 0.117779, 0.091423, 0.091357, 0.126195, 0.12134, 0.1329, 0.101649, 0.076181, 0.109471, 0.105441, 0.336398, 0.141451, 0.146854, 0.139221, 0.139036, 0.146637, 0.151544, 0.12038, 0.137261]"
F[C@@]12[C@]3(C)C(=CC(=O)C=C3)CC[C@H]1[C@H]1[C@@](C)([C@@](O)(C(=O)CO)[C@@H](C)C1)C[C@@H]2O,"[-0.228818, 0.221184, 0.061123, -0.367489, 0.156192, -0.315736, 0.52002, -0.655412, -0.264339, -0.032273, -0.182661, -0.136311, -0.099556, -0.039495, 0.110337, -0.396476, 0.15017, -0.609285, 0.395806, -0.482674, -0.003488, -0.598217, 0.012714, -0.369208, -0.18851, -0.243149, 0.179913, -0.559286, 0.12661, 0.120649, 0.127686, 0.137424, 0.135924, 0.119689, 0.099643, 0.103965, 0.093812, 0.086573, 0.075252, 0.06392, 0.111351, 0.125986, 0.119459, 0.421321, 0.111788, 0.107357, 0.418851, 0.079118, 0.108506, 0.120141, 0.109329, 0.091735, 0.08788, 0.098853, 0.095721, 0.041797, 0.424587]"
[O-]C(=O)CC[C@H]([C@@H]1[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)C,"[-0.858033, 0.747228, -0.856386, -0.283189, -0.131609, 0.051259, -0.059925, 0.13098, -0.375228, -0.041413, -0.104874, 0.245181, -0.658328, -0.242258, -0.010029, 0.12698, -0.387254, -0.043969, -0.147143, -0.18455, -0.172672, -0.195645, 0.27623, -0.684613, -0.222355, -0.158951, -0.157392, -0.360746, 0.09882, 0.099461, 0.069947, 0.074779, 0.047439, 0.052296, 0.112209, 0.112447, 0.104626, 0.055531, 0.06724, 0.042134, 0.408632, 0.089501, 0.085816, 0.057952, 0.108881, 0.108795, 0.104831, 0.053085, 0.069125, 0.072289, 0.071008, 0.070078, 0.073086, 0.077524, 0.086274, 0.078842, 0.018981, 0.431229, 0.086136, 0.084475, 0.068123, 0.068829, 0.069881, 0.071092, 0.100924, 0.106025, 0.100364]"
[N@H+]1(C(c2ccccc2)c2ccccc2)CC[N@H+](C)CC1,"[-0.036596, 0.014955, 0.036158, -0.149722, -0.083814, -0.100261, -0.087262, -0.139086, 0.03792, -0.153395, -0.083396, -0.097986, -0.089652, -0.141226, -0.076349, -0.078692, 0.042879, -0.245248, -0.081856, -0.074459, 0.298375, 0.134272, 0.129246, 0.112273, 0.110652, 0.11153, 0.123159, 0.134069, 0.110511, 0.110224, 0.111728, 0.126831, 0.158382, 0.134043, 0.152031, 0.153139, 0.340465, 0.151091, 0.143152, 0.143901, 0.153721, 0.15311, 0.15725, 0.133933]"
[O-]C(=O)/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)C)C,"[-0.846257, 0.759607, -0.828892, -0.381852, 0.201123, -0.167665, -0.081604, -0.170369, 0.161969, -0.148618, -0.107161, -0.050865, 0.102105, -0.372392, -0.165875, -0.125679, -0.177133, 0.198808, -0.384197, -0.385083, -0.37508, -0.372789, 0.145773, 0.103886, 0.091486, 0.100844, 0.085683, 0.092493, 0.109576, 0.103613, 0.107434, 0.082788, 0.078424, 0.069064, 0.069757, 0.074353, 0.073609, 0.105507, 0.104589, 0.110577, 0.102592, 0.107768, 0.103353, 0.116747, 0.111329, 0.114051, 0.114229, 0.118011, 0.120363]"
O=C1N(CC)C(=O)[C@@H](c2ccccc2)N1,"[-0.673515, 0.668198, -0.265733, 0.060483, -0.356573, 0.519482, -0.580218, 0.01301, 0.054095, -0.142365, -0.090368, -0.101685, -0.08966, -0.148155, -0.467406, 0.089063, 0.084838, 0.113683, 0.125793, 0.115499, 0.123094, 0.116743, 0.108812, 0.109782, 0.10903, 0.115526, 0.388547]"
Clc1c(F)ccc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)c1,"[-0.105408, 0.04171, 0.219936, -0.148344, -0.196195, -0.170623, 0.23242, -0.377948, 0.406333, -0.511236, 0.286355, -0.557393, 0.27466, -0.110982, -0.208328, 0.147727, -0.310409, 0.076908, -0.189674, -0.034622, -0.007049, -0.090715, 0.033487, -0.3366, 0.031758, -0.083767, 0.198283, -0.189478, -0.13563, -0.317767, -0.232486, 0.161225, 0.134618, 0.362255, 0.08457, 0.161153, 0.072402, 0.070179, 0.100262, 0.110256, 0.110824, 0.122043, 0.334248, 0.129754, 0.134899, 0.078156, 0.102285, 0.079235, 0.102988, 0.13535, 0.126957, 0.112943, 0.117646, 0.112199, 0.141424, 0.167205]"
O=C1N(CCC[N@H+](C[C@@H]2c3c(cc(OC)c(OC)c3)C2)C)CCc2c(cc(OC)c(OC)c2)C1,"[-0.700241, 0.55136, -0.164017, -0.014965, -0.187943, -0.040871, 0.029862, -0.067232, -0.028928, 0.012568, 0.055677, -0.248983, 0.138098, -0.253638, -0.126704, 0.135923, -0.196164, -0.134179, -0.255893, -0.224436, -0.247232, -0.0307, -0.185678, 0.060099, 0.072878, -0.24642, 0.144651, -0.268332, -0.128734, 0.149438, -0.264863, -0.122806, -0.250187, -0.296283, 0.08653, 0.090165, 0.105345, 0.100191, 0.115469, 0.11911, 0.333013, 0.113622, 0.121596, 0.093813, 0.136047, 0.091136, 0.097103, 0.102105, 0.101904, 0.101394, 0.113327, 0.139102, 0.100794, 0.10274, 0.142147, 0.152163, 0.145515, 0.104236, 0.087972, 0.097427, 0.104077, 0.13654, 0.098899, 0.095512, 0.111147, 0.097764, 0.108638, 0.089874, 0.138332, 0.129788, 0.130343]"
O=C1OC[C@]2(C)[C@@H]3[C@H]([C@H]4[C@@](C)([C@](O)(C)CC4)CC3)CC[C@H]2C1,"[-0.687874, 0.685816, -0.300956, 0.015769, 0.087477, -0.385498, -0.045691, -0.029204, -0.042343, 0.073872, -0.358395, 0.352411, -0.659693, -0.435129, -0.221853, -0.151982, -0.165491, -0.156751, -0.154439, -0.15675, 0.000246, -0.335058, 0.082793, 0.087101, 0.117083, 0.116316, 0.118353, 0.054384, 0.061251, 0.053729, 0.106331, 0.103596, 0.101806, 0.431965, 0.121248, 0.113369, 0.120352, 0.082617, 0.085124, 0.073103, 0.071436, 0.071596, 0.07509, 0.074733, 0.075318, 0.075418, 0.074939, 0.081326, 0.07974, 0.064196, 0.146319, 0.150884]"
O=C1Nc2c(c(OC[C@H](O)C[NH2+]C(C)(C)C)ccc2)CC1,"[-0.718459, 0.627954, -0.413808, 0.1973, -0.107713, 0.224635, -0.241861, -0.019615, 0.19527, -0.597008, -0.062816, -0.267888, 0.394381, -0.427757, -0.428077, -0.433516, -0.271468, -0.060474, -0.242558, -0.120633, -0.268246, 0.38228, 0.093963, 0.090565, 0.064928, 0.416325, 0.126402, 0.119708, 0.342887, 0.364371, 0.134996, 0.133038, 0.132538, 0.139004, 0.137302, 0.127909, 0.141155, 0.135188, 0.131765, 0.128724, 0.113409, 0.131576, 0.100317, 0.092991, 0.133845, 0.127173]"
O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@]1(C)C(c2cnccc2)=CC[C@@H]31,"[-0.677103, 0.278647, -0.252598, 0.038805, -0.18864, -0.138499, -0.033483, -0.047057, 0.124867, -0.381405, -0.171075, -0.192291, -0.149484, -0.179389, 0.129266, -0.375279, -0.019881, 0.034357, 0.060459, -0.434377, 0.093183, -0.14018, -0.079221, -0.150185, -0.161692, -0.042003, 0.432434, 0.024998, 0.096169, 0.088695, 0.092237, 0.079045, 0.082057, 0.060738, 0.053658, 0.10874, 0.110653, 0.111226, 0.081966, 0.073886, 0.082563, 0.084227, 0.072966, 0.075575, 0.075433, 0.070573, 0.115663, 0.106216, 0.110711, 0.092491, 0.089349, 0.128057, 0.11727, 0.109074, 0.08779, 0.087206, 0.052592]"
O=c1nc(N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"[-0.731425, 0.66049, -0.710924, 0.548233, -0.638223, -0.361089, 0.097606, -0.151657, 0.226989, -0.378543, 0.10384, 0.059552, -0.612944, 0.141893, -0.629916, 0.12223, -0.554936, 0.401453, 0.387739, 0.166149, 0.135873, 0.05629, 0.063722, 0.067263, 0.066396, 0.439841, 0.06668, 0.443877, 0.091958, 0.421583]"
Clc1ccc([C@]2(O)CC[N@@H+](CCCC(=O)c3ccc(F)cc3)CC2)cc1,"[-0.158174, 0.150911, -0.164943, -0.108082, -0.002138, 0.321423, -0.619843, -0.235192, -0.019389, -0.018206, -0.043452, -0.138207, -0.261292, 0.49659, -0.560888, -0.090389, -0.061578, -0.233871, 0.327966, -0.162116, -0.235247, -0.047194, -0.023421, -0.256784, -0.117613, -0.161382, 0.133722, 0.113456, 0.433569, 0.116344, 0.117896, 0.103841, 0.113724, 0.335494, 0.106137, 0.116147, 0.087435, 0.098032, 0.132772, 0.133163, 0.127355, 0.15764, 0.15905, 0.1143, 0.115488, 0.109497, 0.121385, 0.117976, 0.125175, 0.132914]"
ClCCN(N=O)C(=O)NCCCl,"[-0.200942, -0.056765, -0.067192, -0.050014, 0.138509, -0.32576, 0.623549, -0.674234, -0.411889, 0.012431, -0.058556, -0.199724, 0.118658, 0.14053, 0.120348, 0.12017, 0.348903, 0.090664, 0.071168, 0.130549, 0.129596]"
[N@@H+](Cc1c2c(ccc1)cccc2)(C/C=C\c1ccccc1)C,"[0.040849, -0.103429, 0.019772, 0.018258, 0.069746, -0.141725, -0.094214, -0.144439, -0.145216, -0.095666, -0.091205, -0.15282, -0.040887, -0.137928, -0.119394, 0.099568, -0.150049, -0.0913, -0.109795, -0.093022, -0.150502, -0.240674, 0.320112, 0.136733, 0.135373, 0.118053, 0.112292, 0.132047, 0.114585, 0.108267, 0.111295, 0.120656, 0.130457, 0.111026, 0.120096, 0.115097, 0.114868, 0.108472, 0.107431, 0.108137, 0.113125, 0.133802, 0.150636, 0.131513]"
Oc1c(O)ccc([C@@H](O)[C@@H]([NH3+])C)c1,"[-0.54833, 0.212314, 0.192824, -0.54741, -0.225766, -0.155803, 0.011874, 0.15773, -0.599448, 0.170601, -0.482185, -0.402743, -0.263304, 0.456876, 0.477097, 0.141837, 0.111641, 0.069774, 0.422062, 0.085137, 0.414747, 0.394595, 0.391154, 0.129464, 0.129851, 0.125443, 0.129967]"
ON=C1C=C2[C@@H]([C@@H]3[C@H]([C@@H]4[C@](CC)([C@](O)(C#C)CC4)CC3)CC2)CC1,"[-0.452114, -0.327526, 0.242837, -0.288326, 0.151265, -0.048685, -0.033766, -0.020776, -0.04368, 0.051981, -0.122668, -0.326276, 0.329497, -0.628062, -0.066074, -0.367628, -0.222466, -0.148762, -0.168636, -0.142766, -0.147198, -0.168478, -0.14054, -0.196677, 0.447166, 0.112289, 0.074288, 0.065645, 0.051741, 0.053485, 0.073582, 0.068514, 0.099628, 0.097777, 0.104205, 0.433661, 0.272144, 0.103623, 0.087796, 0.07996, 0.075929, 0.074257, 0.071724, 0.072883, 0.072511, 0.069611, 0.07585, 0.096293, 0.095871, 0.08238, 0.082484, 0.096465, 0.093762]"
[O-][N+](=O)c1cc([C@@H]2C(C(=O)OCC[N@@H+](Cc3ccccc3)C)=C(C)NC(C)=C2C(=O)OC)ccc1,"[-0.420798, 0.599835, -0.432789, 0.05912, -0.156123, 0.078707, 0.001254, -0.280751, 0.595826, -0.602987, -0.268971, 0.033811, -0.089858, 0.051057, -0.106473, 0.063189, -0.151391, -0.085867, -0.096286, -0.094064, -0.143807, -0.249232, 0.324639, -0.417385, -0.332716, 0.324743, -0.411469, -0.275252, 0.597126, -0.637884, -0.242, -0.128447, -0.094299, -0.071549, -0.120733, 0.116792, 0.069777, 0.104799, 0.086218, 0.136788, 0.120085, 0.326429, 0.142858, 0.133443, 0.129027, 0.106682, 0.107208, 0.110946, 0.119523, 0.145622, 0.157031, 0.133569, 0.144937, 0.143744, 0.140001, 0.356061, 0.14244, 0.144319, 0.144214, 0.105409, 0.104759, 0.118544, 0.124598, 0.127383, 0.138618]"
s1c(C[NH+](C)C)nc(CSCCN/C(NC)=C/[N+]([O-])=O)c1,"[0.109282, 0.159536, -0.127095, 0.131692, -0.253464, -0.253668, -0.439867, 0.238154, -0.205515, -0.157475, -0.182415, 0.022125, -0.344243, 0.440748, -0.289402, -0.170378, -0.359947, 0.651165, -0.636579, -0.689679, -0.258549, 0.154773, 0.158751, 0.323346, 0.150197, 0.13361, 0.146045, 0.142993, 0.151005, 0.145307, 0.125739, 0.136614, 0.131327, 0.124898, 0.076984, 0.095673, 0.364395, 0.364182, 0.097946, 0.105604, 0.124614, 0.163121, 0.198448]"
O=C(NCCCN(c1nc(N)c2c(n1)cc(OC)c(OC)c2)C)[C@H]1OCCC1,"[-0.703483, 0.514369, -0.382607, 0.030183, -0.180021, -0.007428, -0.153492, 0.496557, -0.635633, 0.473593, -0.654046, -0.142692, 0.264805, -0.639795, -0.324165, 0.200154, -0.210855, -0.128403, 0.13396, -0.189534, -0.135044, -0.238556, -0.21821, 0.087813, -0.352678, 0.075762, -0.148188, -0.166889, 0.328734, 0.078306, 0.070997, 0.091092, 0.092553, 0.07087, 0.069152, 0.377353, 0.388119, 0.139391, 0.101908, 0.096281, 0.101692, 0.102373, 0.10251, 0.111334, 0.142789, 0.103214, 0.110667, 0.099878, 0.083476, 0.064078, 0.051774, 0.086582, 0.08628, 0.093188, 0.089931]"
O=C(OC)[C@H]1[C@@H]2[C@@]3(O[C@@H]3C[C@]3(C)[C@@]4(OC(=O)CC4)CC[C@@H]23)[C@]2(C)C(=CC(=O)CC2)C1,"[-0.590186, 0.621223, -0.260687, -0.127605, -0.13207, -0.077843, 0.143568, -0.370465, 0.106414, -0.222193, 0.081647, -0.3762, 0.261832, -0.323391, 0.679624, -0.657899, -0.290677, -0.200328, -0.208696, -0.146261, -0.059623, 0.063596, -0.375233, 0.184233, -0.330794, 0.544904, -0.63503, -0.258695, -0.163355, -0.197089, 0.106853, 0.114059, 0.120634, 0.106511, 0.088564, 0.08892, 0.102374, 0.103444, 0.120168, 0.116569, 0.113646, 0.153082, 0.153183, 0.105387, 0.11282, 0.096434, 0.099016, 0.085682, 0.073865, 0.060057, 0.127589, 0.124726, 0.1283, 0.145371, 0.122734, 0.129519, 0.094692, 0.08472, 0.116181, 0.12218]"
O[C@@H]1C/C(=C/C=C2/[C@H]3[C@@](C)([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)CCC2)C(=C)CC1,"[-0.671584, 0.278216, -0.233883, 0.05001, -0.150193, -0.20797, 0.067455, -0.057444, 0.136745, -0.378474, -0.056994, 0.051145, -0.132086, -0.160219, 0.050478, 0.095877, -0.363641, -0.359822, -0.354977, -0.356356, -0.158814, -0.14909, -0.179904, -0.115315, -0.161862, 0.131741, -0.399678, -0.16002, -0.210122, 0.433377, 0.024955, 0.092294, 0.094339, 0.095972, 0.089625, 0.068268, 0.107012, 0.111101, 0.108911, 0.051793, 0.053683, 0.094222, 0.090502, 0.048882, 0.037672, 0.101192, 0.097746, 0.099401, 0.10106, 0.096138, 0.102202, 0.102564, 0.104433, 0.100588, 0.104576, 0.099122, 0.100876, 0.066685, 0.069525, 0.07051, 0.070836, 0.069356, 0.071032, 0.070141, 0.065008, 0.079708, 0.0819, 0.136952, 0.136718, 0.093393, 0.083606, 0.094371, 0.084534]"
S=C(Oc1cc2c(cc1)cccc2)N(c1cc(C)ccc1)C,"[-0.674233, 0.441237, -0.222022, 0.253406, -0.258106, 0.084935, 0.053617, -0.114362, -0.202822, -0.143124, -0.103532, -0.095555, -0.149035, -0.091879, 0.170959, -0.243066, 0.179602, -0.378277, -0.16453, -0.07099, -0.194972, -0.210383, 0.155789, 0.123037, 0.144589, 0.115193, 0.111359, 0.110738, 0.118185, 0.140117, 0.122041, 0.122527, 0.122561, 0.117204, 0.111862, 0.13723, 0.121901, 0.124815, 0.133984]"
[S@@](=O)(C(c1ccccc1)c1ccccc1)CC(=O)N,"[0.595977, -0.669498, -0.172784, 0.08183, -0.143987, -0.092817, -0.09908, -0.085057, -0.14888, 0.07748, -0.146249, -0.095626, -0.103988, -0.086501, -0.141115, -0.401383, 0.699595, -0.728356, -0.664775, 0.141722, 0.117724, 0.110479, 0.105418, 0.108389, 0.118677, 0.117961, 0.109603, 0.108487, 0.10658, 0.105684, 0.172771, 0.168049, 0.338426, 0.395244]"
Brc1c(Oc2c(C)cc(C#N)cc2C)nc(Nc2ccc(C#N)cc2)nc1N,"[-0.030174, -0.258075, 0.414828, -0.230142, 0.139522, 0.073341, -0.364167, -0.161177, 0.027309, 0.331654, -0.535577, -0.161893, 0.078, -0.357652, -0.544366, 0.569137, -0.392203, 0.275169, -0.200041, -0.085543, -0.006017, 0.333888, -0.560744, -0.083179, -0.193526, -0.627576, 0.485445, -0.632858, 0.135343, 0.124012, 0.128621, 0.141716, 0.13975, 0.126643, 0.130018, 0.120713, 0.362807, 0.148831, 0.130565, 0.132413, 0.119024, 0.390917, 0.365243]"
[O-]C(=O)[C@@H](NC(=O)c1ccc(N(Cc2nc3c(nc(N)nc3N)nc2)C)cc1)CCC([O-])=O,"[-0.819227, 0.688257, -0.800668, 0.033934, -0.407068, 0.5578, -0.707366, -0.101826, -0.082909, -0.212992, 0.193854, -0.10143, -0.109824, 0.177536, -0.337302, -0.011099, 0.368512, -0.706683, 0.647225, -0.666932, -0.653176, 0.467862, -0.611287, -0.437248, 0.083053, -0.225075, -0.211181, -0.088871, -0.138647, -0.280133, 0.750834, -0.869322, -0.828797, 0.077968, 0.313492, 0.113818, 0.118375, 0.092149, 0.120667, 0.386973, 0.386308, 0.394353, 0.368083, 0.111793, 0.118083, 0.100016, 0.111095, 0.125612, 0.112779, 0.087105, 0.08228, 0.118327, 0.100921]"
O=C(NNCc1ccccc1)c1noc(C)c1,"[-0.647089, 0.508749, -0.269408, -0.304632, -0.050271, 0.079679, -0.147746, -0.097115, -0.10675, -0.09861, -0.152342, 0.085533, -0.283087, -0.073668, 0.330171, -0.422946, -0.329387, 0.344986, 0.298642, 0.074153, 0.077203, 0.102877, 0.108017, 0.106201, 0.106734, 0.111829, 0.151917, 0.151466, 0.157006, 0.187888]"
Clc1cc2c(cc1)-n1c(nnc1C)CN=C2c1ccccc1,"[-0.123164, 0.158379, -0.163936, -0.034144, 0.151817, -0.133962, -0.123782, -0.135522, 0.291579, -0.397149, -0.412009, 0.378877, -0.435082, -0.068147, -0.406343, 0.231525, 0.010101, -0.12854, -0.089395, -0.094072, -0.088483, -0.123262, 0.147511, 0.14928, 0.15066, 0.162248, 0.16016, 0.157352, 0.1208, 0.120894, 0.115945, 0.112302, 0.110057, 0.110257, 0.117251]"
FC(F)([C@]1(O)O[C@H]2[C@@H]([C@H](CCCCCCC([O-])=O)C(=O)C2)CC1)CCCC,"[-0.247319, 0.436975, -0.219533, 0.385634, -0.650813, -0.38728, 0.204051, -0.066853, -0.124346, -0.130044, -0.120242, -0.131096, -0.120974, -0.095082, -0.284579, 0.750311, -0.854469, -0.86229, 0.528412, -0.553946, -0.345195, -0.131263, -0.237564, -0.283201, -0.109971, -0.069433, -0.326295, 0.451288, 0.053444, 0.073951, 0.099044, 0.078498, 0.080815, 0.070183, 0.069215, 0.067899, 0.060863, 0.0685, 0.064715, 0.070766, 0.062722, 0.094856, 0.103742, 0.158419, 0.141919, 0.079094, 0.085549, 0.105767, 0.110949, 0.108472, 0.113422, 0.074534, 0.074392, 0.065866, 0.06599, 0.098164, 0.095553, 0.097814]"
O=C(NO)N,"[-0.785181, 0.734035, -0.333829, -0.455039, -0.715002, 0.338855, 0.435346, 0.378293, 0.402522]"
Fc1c(N2CCOCC2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.148083, 0.221811, 0.039836, -0.17858, -0.074744, 0.055347, -0.363641, 0.049443, -0.064269, -0.153401, -0.198545, 0.215048, -0.207512, 0.693947, -0.658827, -0.352013, 0.18129, -0.049475, -0.417458, 0.662075, -0.751923, -0.489215, -0.084975, -0.324639, 0.09643, 0.070602, 0.05657, 0.078545, 0.084256, 0.060025, 0.069601, 0.094967, 0.131466, 0.122424, 0.081602, 0.099661, 0.117481, 0.363245, 0.165934, 0.161776, 0.154929, 0.116952, 0.113233, 0.158807]"
[O-][N+](=O)c1c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OC)cccc1,"[-0.398615, 0.605663, -0.461381, 0.006408, 0.058736, -0.001793, -0.273025, 0.587134, -0.609942, -0.273614, 0.034311, 0.093713, -0.365838, -0.364626, 0.326849, -0.417624, -0.346962, 0.332568, -0.411317, -0.278091, 0.590604, -0.642338, -0.234344, -0.124933, -0.132912, -0.04601, -0.089104, -0.115988, 0.075868, 0.073833, 0.072163, 0.055389, 0.103198, 0.108847, 0.107279, 0.109333, 0.10773, 0.102809, 0.138833, 0.143259, 0.137132, 0.368702, 0.141463, 0.14262, 0.142648, 0.11323, 0.104436, 0.104789, 0.121133, 0.117235, 0.124374, 0.136166]"
[O-]C(=O)C[C@@H](O)C[N+](C)(C)C,"[-0.794811, 0.745194, -0.830266, -0.360872, 0.261098, -0.623351, -0.146421, 0.271452, -0.263732, -0.284151, -0.278945, 0.126051, 0.131223, 0.050368, 0.378379, 0.134858, 0.135399, 0.143643, 0.143824, 0.140013, 0.15613, 0.157711, 0.152499, 0.151677, 0.149784, 0.153247]"
Clc1ccc([C@@]2(O)CC[N@H+](CCC(c3ccccc3)(c3ccccc3)C(=O)N(C)C)CC2)cc1,"[-0.158224, 0.151252, -0.161135, -0.118717, -0.000972, 0.320991, -0.634084, -0.240091, -0.024893, -0.014883, -0.040197, -0.204168, -0.02616, 0.054254, -0.135035, -0.090296, -0.101857, -0.089002, -0.135355, 0.05772, -0.145067, -0.085883, -0.108063, -0.091586, -0.133944, 0.458978, -0.653779, -0.060251, -0.228148, -0.215521, -0.016516, -0.259111, -0.112585, -0.161264, 0.133004, 0.125434, 0.446162, 0.117923, 0.117217, 0.124738, 0.113067, 0.335551, 0.105348, 0.09347, 0.088004, 0.114761, 0.106366, 0.107327, 0.107423, 0.106772, 0.113082, 0.111799, 0.108436, 0.108881, 0.1103, 0.112039, 0.108825, 0.104797, 0.125148, 0.115478, 0.116979, 0.110936, 0.116459, 0.111529, 0.116655, 0.123862, 0.113105, 0.132716]"
Oc1c(O)ccc(CC[NH2+][C@H](CCc2ccc(O)cc2)C)c1,"[-0.557538, 0.218511, 0.205368, -0.561786, -0.235561, -0.174497, 0.097794, -0.200933, -0.000615, -0.219472, 0.192732, -0.191256, -0.161464, 0.069835, -0.13434, -0.252967, 0.324825, -0.584206, -0.234874, -0.137639, -0.397733, -0.298256, 0.468021, 0.467916, 0.141653, 0.113753, 0.106245, 0.094277, 0.104673, 0.100193, 0.354147, 0.354678, 0.080517, 0.093316, 0.096428, 0.088249, 0.082181, 0.112066, 0.137933, 0.466607, 0.128078, 0.114591, 0.13005, 0.119709, 0.132036, 0.146757]"
[NH2+]=C(N)N,"[-0.749081, 0.739236, -0.735481, -0.744858, 0.418091, 0.417547, 0.415969, 0.405741, 0.415387, 0.417447]"
Clc1ccc(C(=O)n2c3c(cc(OC)cc3)c(CC([O-])=O)c2C)cc1,"[-0.144059, 0.162945, -0.15823, -0.090261, -0.057052, 0.53076, -0.575222, -0.155867, 0.09014, 0.004971, -0.257428, 0.254116, -0.256216, -0.1236, -0.237731, -0.14785, -0.04742, -0.281282, 0.749768, -0.819852, -0.851314, 0.172159, -0.381802, -0.087526, -0.15417, 0.14835, 0.138056, 0.127315, 0.100289, 0.099975, 0.110307, 0.128415, 0.106158, 0.117369, 0.113827, 0.131029, 0.128912, 0.132229, 0.132955, 0.146839]"
Fc1c(NC(=O)OCCCCC)nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1,"[-0.116636, 0.083924, 0.395374, -0.446649, 0.751113, -0.641515, -0.318148, 0.075084, -0.160354, -0.12502, -0.069504, -0.330381, -0.598139, 0.639591, -0.656419, -0.150021, 0.229283, -0.368492, 0.199165, -0.405649, 0.135966, -0.626885, 0.14124, -0.61589, -0.018984, 0.395299, 0.076783, 0.077008, 0.085386, 0.083076, 0.067103, 0.071751, 0.06303, 0.059329, 0.098621, 0.096992, 0.097693, 0.094454, 0.054584, 0.118505, 0.124572, 0.11915, 0.063226, 0.446823, 0.080026, 0.42739, 0.197145]"
S=C(N)c1cc(CC)ncc1,"[-0.716354, 0.399073, -0.521616, 0.068423, -0.20926, 0.286809, -0.152252, -0.312631, -0.450904, 0.119901, -0.182461, 0.386029, 0.412176, 0.130023, 0.094721, 0.086847, 0.104208, 0.107925, 0.105165, 0.095423, 0.148755]"
s1c(N)nc2c1C[C@@H]([NH2+]CCC)CC2,"[-0.056382, 0.420492, -0.661093, -0.623941, 0.1738, -0.083793, -0.196125, 0.15265, -0.228704, -0.007866, -0.105053, -0.325218, -0.180905, -0.163072, 0.391736, 0.386891, 0.112012, 0.108556, 0.089015, 0.356213, 0.356759, 0.107587, 0.098525, 0.084539, 0.08492, 0.106949, 0.103928, 0.104876, 0.095228, 0.101539, 0.102026, 0.093911]"
P([O-])([O-])(=O)[C@H]1O[C@H]1C,"[1.316192, -0.979038, -0.973302, -0.950766, -0.146453, -0.323229, 0.163643, -0.340488, 0.021722, -0.035352, 0.132369, 0.022477, 0.092225]"
[O-]C(=O)[C@H]1N(C(=O)[C@@H]([NH2+][C@H](C(=O)OCC)CCc2ccccc2)C)[C@@H]2[C@H](C1)CCC2,"[-0.838003, 0.671292, -0.764204, 0.00876, -0.177506, 0.486934, -0.648543, 0.065782, -0.227405, 0.011993, 0.585583, -0.557208, -0.269505, 0.124593, -0.374872, -0.174642, -0.176675, 0.108509, -0.162518, -0.094394, -0.116978, -0.096999, -0.160607, -0.391882, 0.094412, 0.010364, -0.18631, -0.14975, -0.116058, -0.187688, 0.086044, 0.119888, 0.367812, 0.34479, 0.134912, 0.08492, 0.072471, 0.129013, 0.122319, 0.114911, 0.108614, 0.111866, 0.086354, 0.09489, 0.111945, 0.102432, 0.104416, 0.104935, 0.112684, 0.137064, 0.139214, 0.146003, 0.069616, 0.060238, 0.089306, 0.088544, 0.072346, 0.073457, 0.072969, 0.066322, 0.08493, 0.088299]"
[O-]C(=O)[C@H]([NH3+])[C@@H](O)c1cc(O)c(O)cc1,"[-0.79514, 0.668882, -0.776722, -0.010104, -0.435084, 0.195845, -0.613529, 0.002808, -0.254538, 0.209109, -0.542346, 0.199173, -0.543153, -0.231052, -0.15834, 0.114098, 0.383921, 0.372224, 0.399703, 0.06202, 0.446406, 0.128917, 0.448194, 0.477828, 0.141073, 0.109806]"
Fc1ccc(C(c2ccc(F)cc2)CCC[N@@H+]2CC[C@@H](n3c4c([nH]c3=O)cccc4)CC2)cc1,"[-0.175862, 0.288573, -0.233573, -0.11368, 0.056051, -0.04319, 0.054687, -0.10719, -0.230684, 0.285539, -0.174511, -0.23263, -0.122313, -0.145289, -0.160999, -0.047714, -0.016807, -0.037126, -0.216425, 0.138498, -0.202736, 0.083345, 0.154922, -0.421291, 0.631999, -0.720247, -0.189564, -0.116031, -0.117618, -0.189367, -0.214321, -0.038065, -0.114717, -0.229212, 0.143099, 0.11208, 0.076065, 0.115485, 0.145789, 0.14482, 0.11636, 0.080137, 0.077158, 0.094972, 0.091838, 0.119116, 0.111862, 0.332823, 0.125367, 0.120551, 0.118154, 0.113274, 0.074537, 0.396453, 0.135527, 0.106517, 0.109495, 0.136271, 0.111161, 0.117311, 0.125399, 0.120404, 0.104267, 0.141254]"
[N+](=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1)(C)C,"[0.002242, 0.20959, -0.218652, -0.076636, -0.005183, 0.06203, -0.004536, -0.079677, -0.220836, 0.212127, 0.000641, -0.228588, -0.23124, -0.220031, -0.081942, -0.003173, -0.081845, -0.218545, 0.202703, 0.025541, -0.235234, -0.239362, -0.22131, -0.080179, -0.076128, -0.217882, -0.231632, -0.228808, 0.123465, 0.109378, 0.113887, 0.12402, 0.128897, 0.108242, 0.106449, 0.107138, 0.108602, 0.129615, 0.124694, 0.114586, 0.113056, 0.124674, 0.107184, 0.129412, 0.106716, 0.129863, 0.108456, 0.108126, 0.124161, 0.114114, 0.110139, 0.120871, 0.109571, 0.129634, 0.107123, 0.10762, 0.107461, 0.129391]"
O1c2c(cccc2)/C(=C\CC[NH+](C)C)c2c(cccc2)C1,"[-0.32185, 0.21209, -0.033197, -0.12083, -0.113666, -0.082776, -0.206911, 0.019024, -0.134171, -0.148761, -0.040185, 0.068359, -0.245009, -0.2427, 0.017155, 0.016281, -0.144494, -0.100976, -0.103139, -0.137746, 0.037073, 0.119505, 0.110242, 0.109853, 0.13735, 0.107636, 0.105776, 0.086893, 0.110138, 0.114275, 0.340053, 0.139972, 0.149849, 0.141477, 0.14039, 0.147841, 0.137747, 0.112532, 0.109617, 0.10962, 0.10912, 0.093265, 0.073282]"
s1c(CC[N@@H+]([C@H]2Cc3c(c(O)ccc3)CC2)CCC)ccc1,"[0.032286, 0.040886, -0.183097, -0.044654, -0.052153, 0.124381, -0.222977, 0.085618, -0.078731, 0.282676, -0.552461, -0.267947, -0.078013, -0.209524, -0.128922, -0.195088, -0.052017, -0.104554, -0.320535, -0.190885, -0.123033, -0.200175, 0.110325, 0.124725, 0.115872, 0.115095, 0.321324, 0.095178, 0.108529, 0.110017, 0.461891, 0.137701, 0.105009, 0.111725, 0.083429, 0.087279, 0.108314, 0.091891, 0.122087, 0.110452, 0.093263, 0.079253, 0.104962, 0.108236, 0.106767, 0.135476, 0.129963, 0.160153]"
O=Cc1n2c(nc1)C(=C1CC[NH+](C)CC1)c1c(cccc1)CC2,"[-0.358035, 0.259489, -0.018203, -0.068898, 0.245818, -0.393698, 0.025919, -0.061232, 0.050954, -0.199467, -0.034502, 0.035084, -0.250423, -0.034852, -0.19993, 0.006374, 0.057283, -0.1348, -0.072404, -0.080526, -0.122264, -0.181153, -0.011145, 0.036441, 0.131457, 0.09246, 0.142035, 0.109194, 0.105374, 0.27181, 0.148012, 0.142568, 0.143908, 0.10939, 0.103867, 0.097243, 0.12364, 0.108003, 0.110477, 0.109034, 0.103967, 0.075361, 0.10785, 0.081454, 0.087066]"
[O-]C(=O)[C@@H]([NH3+])CC([O-])=O,"[-0.787942, 0.674682, -0.811671, 0.086879, -0.451075, -0.331936, 0.738121, -0.78399, -0.832548, 0.102312, 0.357323, 0.382463, 0.394979, 0.125033, 0.137372]"
n1c([C@H](c2ccccc2)CC[NH+](C)C)cccc1,"[-0.461238, 0.252696, -0.074176, 0.073483, -0.148725, -0.09222, -0.11116, -0.092203, -0.152813, -0.19229, -0.042583, 0.119733, -0.253352, -0.254097, -0.190643, -0.022662, -0.156915, 0.105072, 0.080055, 0.109466, 0.107089, 0.106089, 0.107269, 0.112287, 0.100624, 0.096119, 0.094885, 0.112348, 0.338548, 0.140016, 0.148127, 0.139691, 0.141092, 0.139881, 0.150262, 0.135916, 0.117719, 0.12427, 0.092341]"
s1c([C@@H](Oc2c3c(ccc2)cccc3)CC[NH2+]C)ccc1,"[0.070169, -0.043239, 0.180971, -0.262785, 0.224492, -0.034045, 0.080422, -0.194029, -0.071738, -0.251398, -0.146494, -0.098221, -0.102183, -0.125683, -0.233808, 0.000666, -0.149168, -0.210724, -0.173915, -0.119213, -0.203449, 0.086293, 0.112102, 0.111138, 0.136283, 0.110946, 0.107773, 0.10974, 0.098532, 0.113038, 0.095631, 0.110818, 0.095736, 0.356113, 0.383962, 0.137772, 0.137474, 0.130472, 0.137855, 0.130022, 0.161669]"
Ic1c(O)c2ncccc2c(Cl)c1,"[-0.034878, -0.08204, 0.230007, -0.506154, 0.133003, -0.41359, 0.129454, -0.136367, -0.059444, -0.014273, 0.094421, -0.118265, -0.162574, 0.435963, 0.096706, 0.137031, 0.118852, 0.152144]"
s1c(C(c2sccc2C)=CCC[N@H+]2C[C@H](C([O-])=O)CCC2)c(C)cc1,"[0.024388, -0.070881, 0.04336, -0.090522, 0.027574, -0.1996, -0.182748, 0.10717, -0.350577, -0.109461, -0.157498, -0.051437, 0.023197, -0.058659, -0.140648, 0.716205, -0.81036, -0.839825, -0.138513, -0.148623, -0.045372, 0.106738, -0.358887, -0.180029, -0.188506, 0.159254, 0.133027, 0.116202, 0.113781, 0.122519, 0.114302, 0.099979, 0.10233, 0.121067, 0.103417, 0.325229, 0.108223, 0.111258, 0.095992, 0.085359, 0.083602, 0.092266, 0.102301, 0.121175, 0.112188, 0.112114, 0.119977, 0.12326, 0.135136, 0.15955]"
Clc1c(S(=O)(=O)N)cc2c(c1)N[C@@H](CCl)N(C)S2(=O)=O,"[-0.0854, 0.194352, -0.234728, 1.29126, -0.651273, -0.685623, -0.824494, -0.017078, -0.24153, 0.313581, -0.258551, -0.386358, 0.261887, -0.127064, -0.176797, -0.334155, -0.208018, 1.184082, -0.648988, -0.611649, 0.398596, 0.406296, 0.152848, 0.193409, 0.359969, 0.048043, 0.148614, 0.174287, 0.136781, 0.099663, 0.128039]"
O=C(NC(C)C)c1ccc(CNNC)cc1,"[-0.707207, 0.55283, -0.423135, 0.273024, -0.396766, -0.394443, -0.059994, -0.098797, -0.148284, 0.081673, -0.054108, -0.382399, -0.350767, -0.199632, -0.144238, -0.110305, 0.340651, 0.048141, 0.11674, 0.117096, 0.112642, 0.118136, 0.112179, 0.118655, 0.115082, 0.121775, 0.08356, 0.058605, 0.28128, 0.286791, 0.097047, 0.074115, 0.106548, 0.129588, 0.123919]"
Clc1c(Cl)cccc1[C@H]1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OC,"[-0.091295, 0.037742, 0.095444, -0.126789, -0.155945, -0.07482, -0.135668, 0.03769, 0.034498, -0.28512, 0.632565, -0.607407, -0.307761, 0.125773, -0.366898, 0.280925, -0.403034, -0.358226, 0.289687, -0.411688, -0.29068, 0.631776, -0.598238, -0.274104, -0.130186, 0.136491, 0.114158, 0.114545, 0.076912, 0.07009, 0.067176, 0.117365, 0.121415, 0.117091, 0.14131, 0.134901, 0.137808, 0.350116, 0.135264, 0.139342, 0.143128, 0.107124, 0.107736, 0.119789]"
Clc1ccc([C@H](C[NH3+])CC([O-])=O)cc1,"[-0.153986, 0.146783, -0.159461, -0.124004, 0.052759, -0.021621, 0.014083, -0.434896, -0.311388, 0.738086, -0.841626, -0.833098, -0.12633, -0.157032, 0.137207, 0.126282, 0.081618, 0.104337, 0.098711, 0.394644, 0.383665, 0.402147, 0.120607, 0.106136, 0.122886, 0.133493]"