position
listlengths
2
53
node_class
listlengths
2
53
unitcell
listlengths
3
3
labels
dict
[ [ 0.2852, 0.5404, -0.2652 ], [ 2.1923, -0.2593, 1.1216 ], [ 2.5372, 2.7123, -0.1484 ], [ 1.8936, -0.0472, -2.7277 ], [ 3.9004, -2.5768, -1.4265 ], [ 2.2841, 1.4107, -2.362 ], [ 5.2233, -3.1089, -1.3738 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.5327, 0, 0 ], [ 0, 7.117100000000001, 0 ], [ 0, 0, 5.3986 ] ]
{ "object": { "SMILES": "CC1(C)[C@H]2CC[C@]1(C)OC(=O)/C2=C\\C#N", "gap": 5.194653406045001 }, "node": null }
[ [ 0.7699, -0.0687, 0.5025 ], [ 5.819, 5.1619, -1.3988 ], [ 8.2193, 5.7258, -1.5731 ], [ 3.1633, -0.8767, 0.7051 ], [ 2.7012, 0.9474, -0.7883 ], [ 4.5124, -0.8026, 0.3785 ], [ 4.0548, 1.0404, -1.1088 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.0259, 0, 0 ], [ 0, 8.2771, 0 ], [ 0, 0, 3.5504999999999995 ] ]
{ "object": { "SMILES": "Cc1ccc(C(=O)N/N=C/N(C)C)cc1", "gap": 4.68580050561 }, "node": null }
[ [ 1.3725, 0.8921, -0.451 ], [ -0.7702, -2.5211, -0.7069 ], [ 0.5336, -2.5188, -1.5517 ], [ 0.0875, -2.3569, 0.5784 ], [ 3.7837, 1.5441, -0.0257 ], [ 2.7677, 0.4274, -0.1542 ], [ 1.3402, -2.7985, -0.2434 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.6129999999999995, 0, 0 ], [ 0, 6.842499999999999, 0 ], [ 0, 0, 3.7851 ] ]
{ "object": { "SMILES": "C[C]1CC(O)=N[C]2N=NC(C3CCC3)=C12", "gap": 3.74428658288 }, "node": null }
[ [ 1.4036, 0.4022, 0.6278 ], [ 4.7154, -1.1249, -6.8561 ], [ 4.5764, 1.0467, -0.6338 ], [ 2.3801, -0.0295, -0.1683 ], [ 3.1925, 2.7732, -2.7558 ], [ 2.4464, 2.0723, -1.6146 ], [ 4.3399, 1.2551, -6.0824 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.6401, 0, 0 ], [ 0, 5.4955, 0 ], [ 0, 0, 9.1432 ] ]
{ "object": { "SMILES": "C=C[C@]1(C)CCc2c(O)cc(C)cc2O1", "gap": 5.885822586314999 }, "node": null }
[ [ 1.8577, -1.0173, -0.6758 ], [ 4.2123, 1.3965, 0.5098 ], [ 5.7618, 4.8498, -6.2234 ], [ 2.1658, 0.0441, 0.0665 ], [ 4.9253, 2.7113, -4.5591 ], [ 4.4918, 1.7138, -3.6865 ], [ 2.8074, 3.727, -0.9228 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.5187, 0, 0 ], [ 0, 7.6589, 0 ], [ 0, 0, 8.4726 ] ]
{ "object": { "SMILES": "C=C[C@]1(C)CCc2cc(OC)ccc2O1", "gap": 5.249076176145 }, "node": null }
[ [ 0.8373, 0.0324, 0.2707 ], [ 8.012, 3.6212, 2.2012 ], [ 3.1451, -1.6253, -2.3406 ], [ 1.9801, -1.5398, -1.388 ], [ 3.9651, -0.592, -2.5455 ], [ 5.0417, 2.4935, -0.5915 ], [ 5.7118, 0.2104, -0.2874 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.7894, 0, 0 ], [ 0, 6.7966, 0 ], [ 0, 0, 6.1441 ] ]
{ "object": { "SMILES": "COc1ccc([C@H]2C=CC[C@H](C)O2)cc1", "gap": 5.815072985185 }, "node": null }
[ [ 0.9901, -0.4179, 0.1203 ], [ 4.6568, 3.4168, -0.7628 ], [ 3.7297, 3.7622, -3.0452 ], [ 6.793, 3.1709, -3.2114 ], [ 2.1915, -0.3437, -0.021 ], [ 3.6011, -0.2822, -0.157 ], [ 3.7939, 0.8014, -3.4721 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.7345, 0, 0 ], [ 0, 5.6098, 0 ], [ 0, 0, 5.3621 ] ]
{ "object": { "SMILES": "C#C/C=C1/C(=O)O[C@@]2(C)CC[C@@H]1C2(C)C", "gap": 4.89260703199 }, "node": null }
[ [ 0.7176, 0.3774, 0.1933 ], [ 9.5713, 1.1565, -0.1568 ], [ 2.0621, -1.5753, 1.1582 ], [ 5.5074, 1.4533, 0.9826 ], [ 5.0691, -0.5277, -0.2938 ], [ 6.8567, 1.3999, 0.6313 ], [ 6.4107, -0.5955, -0.6554 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.5436, 0, 0 ], [ 0, 4.4853000000000005, 0 ], [ 0, 0, 4.6841 ] ]
{ "object": { "SMILES": "COc1ccc([C@@H]2C(=O)CC[C@H]2C)cc1", "gap": 5.10485583538 }, "node": null }
[ [ 0.6864, -0.786, 0.609 ], [ 8.0514, 2.2541, -2.5189 ], [ 6.4028, -1.0878, -0.5252 ], [ 5.1028, -1.0005, -0.0315 ], [ 6.9975, -0.0186, -1.1971 ], [ 2.5587, -0.9628, 2.344 ], [ 2.622, 0.5017, 2.8049 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.623000000000001, 0, 0 ], [ 0, 5.238899999999999, 0 ], [ 0, 0, 6.8758 ] ]
{ "object": { "SMILES": "COc1cccc([C@@H]2C(=O)CC[C@H]2C)c1", "gap": 5.221864791095 }, "node": null }
[ [ -1.8069, 3.0331, 2.7746 ], [ -3.1117, -0.622, 3.0257 ], [ -1.2555, 1.1989, 1.0749 ], [ -0.7907, 0.1282, 3.8139 ], [ 3.039, 1.2226, 2.0454 ], [ 1.965, -1.0331, 1.8475 ], [ -2.174, 1.6353, 2.245 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.0672, 0, 0 ], [ 0, 5.6485, 0 ], [ 0, 0, 5.241499999999999 ] ]
{ "object": { "SMILES": "C[C@H]1C[C@@H]2O[CH][C](CN)C(=O)[C@H]2C[C@@H]1C", "gap": 4.040890679925 }, "node": null }
[ [ 1.0006, 0.2305, 0.5582 ], [ 3.1148, 1.4278, 0.2118 ], [ 4.4443, 1.3665, 0.022 ], [ 6.6516, -2.1651, -0.2665 ], [ 7.2008, -0.8882, -0.3508 ], [ 2.3415, 0.2158, 0.4009 ], [ 5.287, -2.3396, -0.0299 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.822499999999999, 0, 0 ], [ 0, 7.020300000000001, 0 ], [ 0, 0, 1.2448 ] ]
{ "object": { "SMILES": "C=C1C=Cc2nccc(C(=O)O)c2C1=O", "gap": 3.4830572864 }, "node": null }
[ [ 1.5231, 0.7811, 0.602 ], [ 0.7598, 4.8977, 0.2719 ], [ 1.8655, 4.4273, 1.2536 ], [ 1.5607, 4.2515, -0.8899 ], [ 3.515, -0.635, 0.1391 ], [ 2.9371, 0.5857, 0.1437 ], [ 2.8214, 4.2594, 0.0261 ], [ 4.8...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.2262, 0, 0 ], [ 0, 8.7129, 0 ], [ 0, 0, 3.8670999999999998 ] ]
{ "object": { "SMILES": "CC1=CC(O)=NC2=NN=C(C3CCC3)[C@H]12", "gap": 4.179668743680001 }, "node": null }
[ [ 2.4567, -3.2648, -1.6827 ], [ 3.7565, -1.7222, 1.1861 ], [ 3.4819, -1.0884, -0.9097 ], [ 1.493, 0.9857, 1.692 ], [ 3.9518, -0.6224, 0.3102 ], [ 2.6112, 2.0371, 1.7028 ], [ 4.5934, 0.7075, 0.5696 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0813, 0, 0 ], [ 0, 7.045, 0 ], [ 0, 0, 6.2382 ] ]
{ "object": { "SMILES": "Cn1cc([C@H](O)[C@H](O)[C@H](O)CO)cn1", "gap": 6.82461537054 }, "node": null }
[ [ 1.1593, -0.0834, 0.1125 ], [ 3.3449, 0.0931, 1.4123 ], [ 5.2294, -0.8645, -3.7712 ], [ 4.2276, -1.6267, -2.8614 ], [ 4.064, -0.7819, -1.6142 ], [ 3.4832, 0.5675, -2.0022 ], [ 4.4687, 1.3786, -2.8215 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.6896, 0, 0 ], [ 0, 5.530200000000001, 0 ], [ 0, 0, 7.4346000000000005 ] ]
{ "object": { "SMILES": "CC1(C)O[C@H]2[C@H](O)CN(N)C(=O)[C@@H]2O1", "gap": 6.925297495225 }, "node": null }
[ [ 1.0404, -0.6915, -0.3515 ], [ 4.2221, 3.5455, -1.1089 ], [ 3.0747, -0.9874, 2.8493 ], [ 2.7546, -2.1853, 1.937 ], [ 2.436, 0.3019, 2.3184 ], [ 3.2706, -0.2853, -1.4622 ], [ 2.9176, 2.9891, 0.7937 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.770899999999999, 0, 0 ], [ 0, 7.5199, 0 ], [ 0, 0, 6.3191 ] ]
{ "object": { "SMILES": "COCO[C@H]1CCCC(=O)[C@]1(C)CO", "gap": 5.81235184668 }, "node": null }
[ [ -0.3901, -0.3796, -0.9487 ], [ 1.9494, 2.8647, -0.472 ], [ 2.67, 3.3613, 0.7503 ], [ 2.2526, 1.3786, -0.7504 ], [ 4.4621, 4.8644, -0.3545 ], [ 0.4234, 0.1489, -2.0804 ], [ 3.7091, 4.1941, 0.7562 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.7375, 0, 0 ], [ 0, 7.526999999999999, 0 ], [ 0, 0, 6.033799999999999 ] ]
{ "object": { "SMILES": "Cc1noc(=O)n1CC/C=C(/F)CO", "gap": 6.7130486918350005 }, "node": null }
[ [ 3.9484, 3.0213, -1.1667 ], [ 4.682, -3.0914, -4.216 ], [ 5.6388, -2.5611, -5.1771 ], [ 3.7697, -2.2895, -3.6407 ], [ 5.732, -1.2361, -5.4542 ], [ 2.2587, 1.0498, -1.2154 ], [ 2.971, 2.1985, -2.0032 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3116, 0, 0 ], [ 0, 7.9096, 0 ], [ 0, 0, 5.9054 ] ]
{ "object": { "SMILES": "C[C@@H]1CN=C2[C@@H]3C=CC=CC3=NC(=O)N21", "gap": 3.92932400122 }, "node": null }
[ [ 1.2466, 1.6673, 1.3212 ], [ 1.7129, -1.507, 1.4517 ], [ 3.2794, 2.8112, -0.8385 ], [ 5.0589, -4.0406, -2.6533 ], [ 4.1163, -5.3008, 0.6282 ], [ 3.8395, -3.9299, 0.7902 ], [ 4.5936, -5.4687, -0.6605 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3889000000000005, 0, 0 ], [ 0, 9.799, 0 ], [ 0, 0, 5.6067 ] ]
{ "object": { "SMILES": "C[C]1C([CH]c2cccn2C)=NC(C)=C1C", "gap": 3.56469144155 }, "node": null }
[ [ 1.2154, -0.1243, 0.7054 ], [ 3.6194, -0.7215, 1.2646 ], [ 3.3028, -3.2917, -5.6577 ], [ 3.4642, -2.0497, -5.1768 ], [ 3.5192, -0.2417, -3.4817 ], [ 2.7858, -2.4112, -2.7603 ], [ 3.3376, 0.2489, -2.1896 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8376, 0, 0 ], [ 0, 6.4066, 0 ], [ 0, 0, 10.392 ] ]
{ "object": { "SMILES": "CC(C)c1ccc(/C=C/CN)cc1", "gap": 5.01233712621 }, "node": null }
[ [ 3.2136, -0.5473, 1.6156 ], [ 2.794, 1.5334, 0.228 ], [ 4.3166, -4.8812, -0.0599 ], [ 2.6031, 0.0141, 0.3241 ], [ 3.1643, -0.6805, -0.9386 ], [ 2.8492, -2.1822, -0.9864 ], [ 5.0559, -1.7716, -1.2122 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3191, 0, 0 ], [ 0, 7.9776, 0 ], [ 0, 0, 4.4192 ] ]
{ "object": { "SMILES": "CNN1C(=O)[C@@H](C(C)C)N=C1O", "gap": 6.228686037945 }, "node": null }
[ [ 2.7128, 1.1636, 0.5689 ], [ 1.7327, 0.0529, -1.4793 ], [ 5.4401, -3.8725, 3.2098 ], [ 4.1011, -2.0069, 4.3007 ], [ 2.5354, -2.6556, -0.3771 ], [ 2.12, -0.1311, -0.0039 ], [ 4.0708, -3.1669, 3.2982 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1574, 0, 0 ], [ 0, 6.7135, 0 ], [ 0, 0, 7.3873999999999995 ] ]
{ "object": { "SMILES": "CC(C)[C]1[N][C@H](C(C)C)CS1", "gap": 6.204195791399999 }, "node": null }
[ [ 1.3915, -0.6941, -0.0634 ], [ 4.6597, 1.8751, -3.4407 ], [ 6.075, -0.2251, -3.3676 ], [ 2.567, -0.0977, 0.1314 ], [ 4.7679, 0.4392, -2.9048 ], [ 3.2109, 0.8607, -0.8382 ], [ 4.594, 0.3327, -1.3719 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.1629000000000005, 0, 0 ], [ 0, 5.7137, 0 ], [ 0, 0, 5.5745000000000005 ] ]
{ "object": { "SMILES": "C=C[C@H]1[N][C](S)N[C@@H]1C(C)C", "gap": 6.223243760935 }, "node": null }
[ [ 2.475, 0.6882, 0.9528 ], [ 0.5173, 0.4036, -0.6379 ], [ 2.5161, 4.8735, -1.5723 ], [ 1.8528, 2.0712, -3.8936 ], [ 2.0151, 0.161, -0.4126 ], [ 2.2949, 2.7638, -2.6256 ], [ 2.8869, 0.7657, -1.5598 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.0057, 0, 0 ], [ 0, 7.4374, 0 ], [ 0, 0, 6.509 ] ]
{ "object": { "SMILES": "COC1=N[C@@H](C(C)C)C(O)=NC1", "gap": 6.838221063065 }, "node": null }
[ [ 0.7609, 0.1312, -0.775 ], [ 2.7861, -0.8868, 0.3621 ], [ 3.6917, 0.3492, -4.0393 ], [ 3.178, -0.436, -2.8081 ], [ 4.3465, 1.4447, -1.5148 ], [ 1.8655, 2.0622, -4.501 ], [ 2.2507, 0.3115, -0.4399 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1008, 0, 0 ], [ 0, 5.6951, 0 ], [ 0, 0, 6.858 ] ]
{ "object": { "SMILES": "CC(C)[C@@]12CC[C@@H](CS)[C@@H]1C2", "gap": 7.08584466702 }, "node": null }
[ [ 3.4236, -1.4293, 0.2397 ], [ 2.6208, 0.7211, 1.2721 ], [ 0.1384, 3.2047, -2.0557 ], [ 2.2387, 1.917, -1.5171 ], [ 2.9953, -0.2955, -2.5311 ], [ 0.4922, 0.9755, -3.1367 ], [ 2.567, -0.1687, 0.019 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.431699999999999, 0, 0 ], [ 0, 6.133900000000001, 0 ], [ 0, 0, 6.1097 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1CC(=O)OC[C@H](C)C1", "gap": 7.382448764065 }, "node": null }
[ [ 2.1826, 0.1761, 1.6046 ], [ 2.5877, 0.9637, -0.7498 ], [ 3.1202, -3.1007, -3.4616 ], [ 3.8171, -1.7963, -1.4216 ], [ 2.4875, -3.9858, -1.1855 ], [ 3.4743, -2.4407, 1.0112 ], [ 2.3918, -0.2705, 0.1472 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.233, 0, 0 ], [ 0, 6.3895, 0 ], [ 0, 0, 6.328100000000001 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1COC(=O)C[C@H](C)C1", "gap": 7.39061217958 }, "node": null }
[ [ 1.1606, -0.0172, 0.6515 ], [ 7.8676, 1.347, -1.198 ], [ 7.3375, -1.1182, -1.4553 ], [ 2.4547, 0.2326, 0.4394 ], [ 6.8169, 0.3158, -1.6338 ], [ 3.0712, 0.4375, -0.9196 ], [ 5.5001, 0.5285, -0.8645 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3301, 0, 0 ], [ 0, 4.7863999999999995, 0 ], [ 0, 0, 4.7968 ] ]
{ "object": { "SMILES": "C=C[C@H]1C(O)=N[C@H](C(C)C)[C@@H]1O", "gap": 6.4218868718 }, "node": null }
[ [ 2.8506, -1.2887, 0.2127 ], [ 1.3418, 0.4352, 1.2891 ], [ 3.7311, 4.278, 2.5328 ], [ 4.7299, 1.3318, 2.568 ], [ 2.6134, 3.4098, 0.4906 ], [ 2.4015, 2.5222, -0.7091 ], [ 4.496, 1.3536, 0.0092 ], [ 2.1...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0126, 0, 0 ], [ 0, 7.1691, 0 ], [ 0, 0, 5.1109 ] ]
{ "object": { "SMILES": "CC1=CC[C@H](C(C)C)C[C@@]1(C)O", "gap": 7.00421051187 }, "node": null }
[ [ 1.2496, 1.2043, 1.2665 ], [ 2.7972, 0.6181, -0.6406 ], [ 3.9947, 0.3165, 2.4939 ], [ 3.7907, -1.8264, 1.1184 ], [ 2.405, -2.8365, 4.2985 ], [ 2.1083, 0.0992, 0.6347 ], [ 3.4772, -1.9529, 3.6176 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.5259, 0, 0 ], [ 0, 6.4693000000000005, 0 ], [ 0, 0, 6.4955 ] ]
{ "object": { "SMILES": "CC(C)[C@]12CC(=O)[C@H](CO)[C@H]1C2", "gap": 5.951129910435001 }, "node": null }
[ [ 1.3182, 0.3002, -0.9106 ], [ 2.5128, 1.1826, 1.1012 ], [ 4.3974, -2.5365, 2.002 ], [ 4.3117, -1.3573, 1.0642 ], [ 3.9769, -3.7958, 1.7821 ], [ 2.8422, -2.2162, -0.8556 ], [ 2.6204, 0.2177, -0.0933 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.652, 0, 0 ], [ 0, 7.625, 0 ], [ 0, 0, 4.8754 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1CC=CC(=O)[C@@H](O)C1", "gap": 5.336152608305 }, "node": null }
[ [ 2.5339, -1.2347, -0.9349 ], [ 0.7689, 0.3979, -0.1338 ], [ 2.9501, 1.4344, 1.84 ], [ 2.2247, -1.0021, 2.2183 ], [ 2.8169, 1.891, 3.0954 ], [ 3.026, -1.3394, 3.4859 ], [ 2.2669, 0.0557, -0.1456 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.3161, 0, 0 ], [ 0, 5.0583, 0 ], [ 0, 0, 7.1915 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1C=C[C@@H](O)C(=O)CC1", "gap": 5.771534769105 }, "node": null }
[ [ 3.1438, 0.2278, -0.9815 ], [ 2.6658, -2.2577, -1.0752 ], [ 3.9736, -3.9852, 3.6928 ], [ 5.2808, -2.2347, 2.2676 ], [ 4.9131, -1.3625, 1.0486 ], [ 2.6303, -0.993, -0.203 ], [ 3.9775, -2.9057, 2.6487 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.415, 0, 0 ], [ 0, 6.0238, 0 ], [ 0, 0, 6.5596 ] ]
{ "object": { "SMILES": "CC1=C(C(=O)O)[C@H](C(C)C)CC1", "gap": 5.942966494919999 }, "node": null }
[ [ 1.003, -1.075, -1.5936 ], [ 2.6312, -1.9775, -3.3139 ], [ 6.5542, -0.154, -4.1404 ], [ 4.9927, 1.8122, -3.8775 ], [ 7.0126, -0.036, -1.0102 ], [ 3.391, -0.3066, -1.5421 ], [ 5.4167, -1.5365, -0.86 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.558, 0, 0 ], [ 0, 5.471, 0 ], [ 0, 0, 4.9162 ] ]
{ "object": { "SMILES": "CC(C)CN1C=NC[C@H]1C(C)C", "gap": 6.419165733295 }, "node": null }
[ [ 1.2889, 0.737, 0.3151 ], [ 3.7431, 1.232, -0.0002 ], [ 3.7609, -3.8891, 1.8429 ], [ 4.7447, -2.8661, 1.3394 ], [ 2.7382, -3.7553, 2.7084 ], [ 4.1712, -1.9152, 0.268 ], [ 2.4165, -1.0994, 3.158 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1199, 0, 0 ], [ 0, 6.9842, 0 ], [ 0, 0, 5.4988 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1CCC=CC(=O)CO1", "gap": 4.870837923950001 }, "node": null }
[ [ 2.9268, -0.2075, -1.3636 ], [ -0.6654, -4.9216, 2.4325 ], [ -0.9632, -4.6705, -0.0756 ], [ 3.8135, -0.304, -0.1192 ], [ 1.1457, -2.5242, 1.1674 ], [ 2.5089, -4.2543, 0.8448 ], [ 0.0405, -4.9338, 1.0631 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.487, 0, 0 ], [ 0, 6.5976, 0 ], [ 0, 0, 5.4818999999999996 ] ]
{ "object": { "SMILES": "CC[C@H](N)c1cc(C(C)C)co1", "gap": 6.217801483925 }, "node": null }
[ [ 4.0335, 0.4639, 0.7394 ], [ 2.1341, 1.1995, -0.7878 ], [ 5.0423, -4.0173, -1.3603 ], [ 2.5226, -3.6384, -1.4382 ], [ 2.3724, -2.3555, -0.6651 ], [ 4.0147, -2.3602, -2.9993 ], [ 2.7773, 0.0178, -0.0351 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7454, 0, 0 ], [ 0, 6.9883, 0 ], [ 0, 0, 5.2123 ] ]
{ "object": { "SMILES": "CC(C)C1=CC[C@H](C)C/C1=N\\O", "gap": 5.29533553073 }, "node": null }
[ [ 0.724, 0.225, -0.3819 ], [ 3.1165, 1.0357, -0.6236 ], [ 1.1365, -0.8988, 3.8473 ], [ 3.265, -2.3033, 3.65 ], [ 2.2039, -0.103, -0.1505 ], [ 1.8457, -2.0364, 3.0996 ], [ 1.5504, 0.4445, 3.2804 ], [ 2...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8476, 0, 0 ], [ 0, 6.2126, 0 ], [ 0, 0, 6.6014 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1N=C(O)C[C@H](CN)N1", "gap": 6.683116168280001 }, "node": null }
[ [ 3.1019, -0.9344, 1.2576 ], [ 1.1249, -0.4097, -0.2221 ], [ 3.5313, 4.2469, -2.3652 ], [ 3.4209, 5.7413, 0.3463 ], [ 2.842, 2.1384, -1.1531 ], [ 2.1763, 2.1337, 1.2435 ], [ 2.6141, -0.1312, 0.0406 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.9989000000000003, 0, 0 ], [ 0, 8.2985, 0 ], [ 0, 0, 5.5717 ] ]
{ "object": { "SMILES": "CC1=C(C)C(=O)C[C@@H](C(C)C)C1", "gap": 5.238191622125001 }, "node": null }
[ [ 3.3459, -1.4808, -0.2556 ], [ 1.622, -0.3875, 1.169 ], [ 3.6464, 0.5723, -2.7604 ], [ 3.7038, 3.4492, -3.3937 ], [ 2.6809, 2.2184, 0.6512 ], [ 3.4955, 3.5008, 0.514 ], [ 2.4365, -0.2438, -0.1305 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.8051000000000004, 0, 0 ], [ 0, 7.5686, 0 ], [ 0, 0, 6.1247 ] ]
{ "object": { "SMILES": "CC1=C(C)[C@H](C(C)C)CCC1=O", "gap": 5.172884298005 }, "node": null }
[ [ 2.3801, 0.4022, 2.4203 ], [ 1.0937, -0.2093, 0.3293 ], [ 5.589, 1.5071, -0.6822 ], [ 2.4749, 0.118, 0.9147 ], [ 4.6281, 1.5396, 0.4978 ], [ 3.1352, 1.2745, 0.1284 ], [ 3.3568, 3.3397, 0.8372 ], [ 2....
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.4793, 0, 0 ], [ 0, 5.868399999999999, 0 ], [ 0, 0, 4.428100000000001 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1N=C(O)O[C@@H]1CO", "gap": 7.839600032905 }, "node": null }
[ [ 2.9726, -1.7441, 1.5284 ], [ 2.8484, 0.7441, 1.0895 ], [ 2.7664, -2.9255, -3.735 ], [ 2.6812, -0.6566, 0.4839 ], [ 3.548, -0.7971, -0.7879 ], [ 3.3103, -2.1077, -1.5879 ], [ 5.4181, -1.9247, -0.9031 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.5512, 0, 0 ], [ 0, 5.0903, 0 ], [ 0, 0, 7.1 ] ]
{ "object": { "SMILES": "CO[C@H]1OC(O)=N[C@@H]1C(C)C", "gap": 8.02191631274 }, "node": null }
[ [ 2.4071, 1.8159, 0.1116 ], [ 3.3015, -0.0126, -1.3546 ], [ 1.6502, -3.1005, -0.1631 ], [ 1.5431, -2.5679, 2.3163 ], [ 2.1552, -0.3196, 2.3948 ], [ 2.4824, 0.2918, -0.0899 ], [ 2.4563, -2.8594, 1.1224 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.6849000000000003, 0, 0 ], [ 0, 6.2582, 0 ], [ 0, 0, 5.5186 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1COC[C@@H](CO)N1", "gap": 7.41782356463 }, "node": null }
[ [ 1.0182, 0.0832, 0.0992 ], [ 3.0881, -0.2464, 1.5319 ], [ 4.9342, -2.1154, -2.0301 ], [ 2.5987, -2.6289, -0.44 ], [ 5.3352, -4.1596, -0.5165 ], [ 2.545, -0.0864, 0.1029 ], [ 4.5287, -3.5548, -1.6786 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.8704, 0, 0 ], [ 0, 6.4087000000000005, 0 ], [ 0, 0, 5.1489 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1CN[C@H](CO)CN1", "gap": 7.63007236802 }, "node": null }
[ [ 3.5438, 1.3276, 0.5136 ], [ 1.2563, 0.8773, -0.4804 ], [ 3.2379, -3.1366, -2.7318 ], [ 3.2706, -3.6155, -0.2281 ], [ 2.3241, 0.3952, 0.5154 ], [ 3.7162, -2.6635, -1.3578 ], [ 2.761, -1.0652, 0.2747 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.4251000000000005, 0, 0 ], [ 0, 7.0226, 0 ], [ 0, 0, 5.0164 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1N[C@H](C)COC1=O", "gap": 6.370185240205001 }, "node": null }
[ [ 1.4059, 0.3093, -1.113 ], [ 1.7028, 0.1584, 1.4092 ], [ 4.5376, -5.0373, 1.2786 ], [ 2.9403, -3.6757, -0.1631 ], [ 2.3935, 0.0671, 0.0381 ], [ 3.6374, -3.8007, 1.1994 ], [ 3.1718, -1.2638, -0.1686 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7044, 0, 0 ], [ 0, 7.238700000000001, 0 ], [ 0, 0, 4.3469999999999995 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1NC[C@@H](C)N=C1O", "gap": 6.364742963195001 }, "node": null }
[ [ 1.037, -0.8391, -0.6471 ], [ 1.188, 1.507, 0.236 ], [ 5.0464, 1.2888, 0.5689 ], [ 3.9105, 0.836, 1.5029 ], [ 5.9657, 0.141, 0.0643 ], [ 3.7192, -1.4834, 0.4666 ], [ 1.9993, 0.2701, -0.1819 ], [ 2.94...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.6645, 0, 0 ], [ 0, 4.762499999999999, 0 ], [ 0, 0, 3.8485 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1CCCC(=O)OC1", "gap": 7.39605445659 }, "node": null }
[ [ 2.9804, -0.7976, 1.2592 ], [ 2.8982, 1.4053, 0.0533 ], [ 4.37, -0.4407, -4.1817 ], [ 2.3808, -0.1437, -2.5782 ], [ 2.6133, -2.2629, -1.3397 ], [ 2.4817, -0.0742, -0.0036 ], [ 2.9236, -0.8057, -3.8472 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.7686, 0, 0 ], [ 0, 6.1753, 0 ], [ 0, 0, 7.2471000000000005 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1CC(=O)O[C@H](C)C1", "gap": 7.377006487055 }, "node": null }
[ [ 2.1256, -1.6293, 0.0171 ], [ 3.2479, 0.3309, 1.1004 ], [ 1.5278, 2.7213, -0.7224 ], [ 3.8003, 2.5415, -3.7756 ], [ 2.2653, -0.094, -0.0064 ], [ 2.6827, 2.0544, -1.4848 ], [ 2.4939, 2.2635, -3.0214 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.9799, 0, 0 ], [ 0, 5.9254999999999995, 0 ], [ 0, 0, 6.9345 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1C(O)=N[C@H](C)[C@H]1C", "gap": 7.33618940948 }, "node": null }
[ [ 3.3266, -1.0227, 0.1211 ], [ 1.0227, -0.1202, -0.3518 ], [ 0.6817, 2.7675, 1.2509 ], [ 2.4589, 3.6447, -0.2522 ], [ 3.8419, 3.5956, -0.8425 ], [ 2.515, 0.226, -0.2567 ], [ 1.9873, 2.649, 0.5057 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.234400000000001, 0, 0 ], [ 0, 6.4076, 0 ], [ 0, 0, 4.2445 ] ]
{ "object": { "SMILES": "CC1=CCC(O)=N[C@@H]1C(C)C", "gap": 6.816451955025 }, "node": null }
[ [ 3.3185, -0.1267, -1.3936 ], [ 0.9892, -0.0181, -0.3879 ], [ 3.2263, -2.8061, 5.1463 ], [ 3.4723, -0.5525, 2.2725 ], [ 2.8804, -2.255, 0.967 ], [ 2.5007, 0.0707, -0.1033 ], [ 4.2657, -2.058, 4.2852 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.4693000000000005, 0, 0 ], [ 0, 4.8373, 0 ], [ 0, 0, 8.2875 ] ]
{ "object": { "SMILES": "CC(C)c1coc([C@@H](C)N)c1", "gap": 6.288551085055 }, "node": null }
[ [ 3.7351, 0.985, -0.0326 ], [ 3.5172, -4.0688, 2.1339 ], [ 2.5877, -0.0231, 0.0953 ], [ 1.7023, -2.1985, -5.4153 ], [ 1.3737, -1.069, -4.6303 ], [ 2.4234, -4.5742, -0.1072 ], [ 1.9004, -3.9858, -1.4237 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.010199999999999, 0, 0 ], [ 0, 6.9581, 0 ], [ 0, 0, 9.278599999999999 ] ]
{ "object": { "SMILES": "CCN1C(=O)c2cccn2[C@@H]2CC[C@@H](C)C[C@@H]21", "gap": 5.450440425515 }, "node": null }
[ [ 0.9801, 0.4316, 0.2578 ], [ 2.3517, 0.0213, -0.2922 ], [ 7.3338, -2.0449, 0.0228 ], [ 6.7673, -0.6262, -0.2282 ], [ 2.0143, -2.4957, -0.0705 ], [ 3.9696, -4.0777, -0.1448 ], [ 1.6253, -5.0039, 0.0471 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.058399999999999, 0, 0 ], [ 0, 7.3667, 0 ], [ 0, 0, 2.9287 ] ]
{ "object": { "SMILES": "CC[C@H]1C[C@@H](CO)C[C@H]2C(=O)CCC(=O)[C@H]12", "gap": 5.73615996854 }, "node": null }
[ [ 4.2372, 1.255, -0.6748 ], [ 3.805, 0.6419, -2.021 ], [ 0.4264, -5.4811, -1.6375 ], [ 1.9361, -5.4653, -1.9226 ], [ -0.0838, -4.0826, -1.2573 ], [ 2.7289, -4.8725, -0.746 ], [ 0.7164, -3.4992, -0.0804 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.978199999999999, 0, 0 ], [ 0, 8.7406, 0 ], [ 0, 0, 5.6995 ] ]
{ "object": { "SMILES": "CC[C]1N=C(S)[N][C@@H]1CC1CCCCC1", "gap": 5.314383500265 }, "node": null }
[ [ 1.2754, 0.9639, 0.3372 ], [ 4.6128, -6.5472, -2.1343 ], [ 4.864, -1.009, 2.4702 ], [ 2.7555, 0.6562, 0.583 ], [ 6.854, -1.4328, -0.0717 ], [ 6.5461, -2.7855, -0.7586 ], [ 2.2618, -1.8457, 0.5912 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.965400000000001, 0, 0 ], [ 0, 9.0917, 0 ], [ 0, 0, 6.2908 ] ]
{ "object": { "SMILES": "CCC1=CC[C@H]2[C@H](OC(C)=O)CCC[C@@]12C", "gap": 6.685837306784999 }, "node": null }
[ [ 0.0452, -3.3248, -0.778 ], [ 0.042, -2.1647, 0.2231 ], [ 4.0572, -6.0685, -4.9325 ], [ 5.2614, -6.0449, -4.2295 ], [ 3.0795, -5.1068, -4.6636 ], [ 5.4843, -5.0638, -3.2614 ], [ 3.3081, -4.1225, -3.7029 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.2658, 0, 0 ], [ 0, 7.6315, 0 ], [ 0, 0, 7.2893 ] ]
{ "object": { "SMILES": "CC[C@H]1C(=O)O[C@@H]1COCc1ccccc1", "gap": 6.49263647293 }, "node": null }
[ [ 3.334, -1.051, 0.8672 ], [ 1.2209, -1.5131, -5.0014 ], [ 3.2338, 0.3423, 0.2226 ], [ 7.5117, 1.9126, -2.8281 ], [ 7.544, 0.5341, -2.6144 ], [ 6.2832, 2.5761, -2.87 ], [ 6.3537, -0.1761, -2.4439 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.0737, 0, 0 ], [ 0, 6.1932, 0 ], [ 0, 0, 7.8597 ] ]
{ "object": { "SMILES": "CC[C]1[N]O[C@H]([C@@H](C)O)[C@H]1c1ccccc1", "gap": 6.01371609605 }, "node": null }
[ [ 3.7301, -0.2694, 1.1098 ], [ 2.5464, -0.2311, 0.125 ], [ 2.9076, -1.9453, -1.715 ], [ 3.3106, -2.3113, -2.9974 ], [ 3.4037, 0.3565, -2.1869 ], [ 4.6064, -0.9407, -6.0263 ], [ 2.9471, -0.6084, -1.2847 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1882, 0, 0 ], [ 0, 5.5804, 0 ], [ 0, 0, 9.3078 ] ]
{ "object": { "SMILES": "CCc1ccc2c(c1)C(=O)[C@@H]([N+](=O)[O-])C=N2", "gap": 4.19599557471 }, "node": null }
[ [ 2.3396, -1.0936, 0.429 ], [ 1.9724, 0.0077, -0.5788 ], [ 4.7896, 1.4123, -2.7221 ], [ 3.8226, 1.3324, -1.7152 ], [ 4.9327, 0.3768, -3.6328 ], [ 3.6124, -4.0018, -5.2244 ], [ 4.8388, -3.6957, -3.0836 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.8426, 0, 0 ], [ 0, 7.006399999999999, 0 ], [ 0, 0, 8.026900000000001 ] ]
{ "object": { "SMILES": "CCc1cccc(N2O[C@@H]3C=C[C@H]2CC3)n1", "gap": 4.86539564694 }, "node": null }
[ [ 0.7651, 1.3844, 0.6153 ], [ 1.7354, 0.4261, -2.1801 ], [ 1.8143, 0.2936, 0.3789 ], [ 8.2624, -3.9895, -1.7943 ], [ 6.8914, -3.9659, -1.5266 ], [ 8.9635, -2.7871, -1.907 ], [ 6.222, -2.7543, -1.3753 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.0728, 0, 0 ], [ 0, 7.4757, 0 ], [ 0, 0, 4.684 ] ]
{ "object": { "SMILES": "CC[C@]1(C)C/C(=C\\c2ccccc2)C(=O)O1", "gap": 4.590560657935001 }, "node": null }
[ [ 1.9427, -1.2211, 0.8773 ], [ 4.9558, 4.9639, 3.0679 ], [ 6.5509, 3.194, -1.3399 ], [ 2.3771, 0.0365, 0.117 ], [ 1.7958, 1.8971, 1.8259 ], [ 1.4637, 3.1163, 0.9486 ], [ 2.8968, 1.1517, 1.0413 ], [ 2....
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.4889, 0, 0 ], [ 0, 7.756200000000001, 0 ], [ 0, 0, 5.888199999999999 ] ]
{ "object": { "SMILES": "CC[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)OC", "gap": 6.620529982665 }, "node": null }
[ [ 3.869, 0.8577, -0.5082 ], [ 1.4979, -0.7057, -1.8489 ], [ 3.3408, -0.5186, -0.0902 ], [ 5.6593, -3.6939, -1.1547 ], [ 4.6943, -3.7068, 0.0335 ], [ 4.3808, -3.4275, -2.0013 ], [ 2.3579, -2.8241, -0.704 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9361999999999995, 0, 0 ], [ 0, 6.141299999999999, 0 ], [ 0, 0, 4.5649 ] ]
{ "object": { "SMILES": "CC[C@@]1(C)S[C@H]2CC(=O)N2[C@H]1C(=O)O", "gap": 6.00283154203 }, "node": null }
[ [ 3.2501, 1.1135, -2.5939 ], [ 3.2723, 0.4603, -1.198 ], [ 4.195, -5.5745, -1.3674 ], [ 5.5172, -5.1504, -1.6095 ], [ 0.8887, -1.6655, 0.6563 ], [ 0.0719, -0.6848, 1.0498 ], [ 3.1702, -4.6557, -1.175 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.1905, 0, 0 ], [ 0, 8.827399999999999, 0 ], [ 0, 0, 6.6530000000000005 ] ]
{ "object": { "SMILES": "CCc1[nH]c2ccccc2c1C/C=C/CO", "gap": 5.113019250895 }, "node": null }
[ [ 3.1004, -0.5023, 1.8154 ], [ 2.2463, 0.2574, 0.7986 ], [ 6.1206, 7.9675, -1.8648 ], [ 6.1737, 6.6789, -2.4026 ], [ 5.3723, 8.2032, -0.7099 ], [ 5.4859, 5.6319, -1.7954 ], [ 4.6848, 7.157, -0.1018 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3937, 0, 0 ], [ 0, 10.5275, 0 ], [ 0, 0, 5.9289 ] ]
{ "object": { "SMILES": "CCN1C(=O)C/C(=C\\c2ccccc2)C1=O", "gap": 4.530695610824999 }, "node": null }
[ [ 2.9269, 2.4923, -0.4506 ], [ 2.4444, 1.0477, -0.2964 ], [ 7.3059, -3.7497, 2.7904 ], [ 7.9277, -2.5038, 2.8334 ], [ 5.925, -3.8222, 2.6002 ], [ 7.1593, -1.3492, 2.6776 ], [ 3.7665, -2.1472, -0.2088 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.7233, 0, 0 ], [ 0, 7.8459, 0 ], [ 0, 0, 4.4768 ] ]
{ "object": { "SMILES": "CCN1C[C@H]2CC[C@@H]1Cc1ccccc1C2", "gap": 5.3334314698 }, "node": null }
[ [ 4.0835, 2.0605, 0.1911 ], [ -2.2414, -6.8789, 0.1842 ], [ 3.0471, 0.971, 0.4863 ], [ 0.2782, -6.7943, 0.4694 ], [ -0.9241, -4.7204, 0.3723 ], [ 1.4726, -6.0931, 0.5966 ], [ 0.2678, -4.0134, 0.4944 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.5984, 0, 0 ], [ 0, 10.922, 0 ], [ 0, 0, 2.7496 ] ]
{ "object": { "SMILES": "CC[C@@H]1C/C(=C\\c2ccc(C)cc2)C(=O)N1", "gap": 4.59328179644 }, "node": null }
[ [ 2.8563, -1.2789, -1.7813 ], [ -1.5256, 3.3379, 4.2011 ], [ 2.1742, -1.6675, -0.4678 ], [ -1.5655, 2.3661, 3.0141 ], [ 1.7483, -1.1019, 1.9752 ], [ 0.7827, 2.8231, 2.1624 ], [ 0.1363, 0.7184, 0.2938 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.4699, 0, 0 ], [ 0, 6.8455, 0 ], [ 0, 0, 7.5989 ] ]
{ "object": { "SMILES": "CC[C@@H]1COC[N@@]2C[N@]1COC[C@H]2CC", "gap": 7.523947966325 }, "node": null }
[ [ 3.7056, -0.6751, -1.2902 ], [ 0.1496, 2.9025, 4.0899 ], [ 5.6466, 1.0367, 2.435 ], [ 3.5033, -0.0407, 3.1488 ], [ 3.8643, -0.5192, 0.2247 ], [ 3.3591, 1.922, 0.0149 ], [ 3.8794, 3.5971, 1.8157 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.4655, 0, 0 ], [ 0, 6.2693, 0 ], [ 0, 0, 6.744800000000001 ] ]
{ "object": { "SMILES": "CCC1=C[C@H](O)C[C@@H](OC(C)=O)C1(C)C", "gap": 6.816451955025 }, "node": null }
[ [ 3.5833, 1.2052, 0.0502 ], [ 4.115, -7.7891, -1.5793 ], [ 2.1727, -1.3756, 2.3229 ], [ 2.4998, 0.201, -0.3569 ], [ 2.8759, -7.4959, -0.7473 ], [ 3.5914, -3.1582, 1.2714 ], [ 3.2724, -1.6886, 1.2856 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.0896, 0, 0 ], [ 0, 11.0989, 0 ], [ 0, 0, 5.8759 ] ]
{ "object": { "SMILES": "CCOC(=O)C1=C[C@H](C)[C@H](CC)C(=O)O1", "gap": 5.51302661113 }, "node": null }
[ [ 1.6622, 0.4895, 1.3563 ], [ 3.9509, -2.817, -1.8981 ], [ 7.9607, -0.0165, 1.9895 ], [ 7.7616, -0.8928, -0.3937 ], [ 1.8977, -0.0001, -0.0771 ], [ 3.7344, -1.4271, -1.3395 ], [ 2.8939, -1.1409, -0.1606 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.7520999999999995, 0, 0 ], [ 0, 4.9432, 0 ], [ 0, 0, 5.4541 ] ]
{ "object": { "SMILES": "CC[C@H]1[C@H](C)C12C(=O)OC(C)(C)OC2=O", "gap": 7.01509506589 }, "node": null }
[ [ -0.1086, 0.1176, 1.3408 ], [ 0.464, -1.3027, 1.184 ], [ 5.2129, -5.188, 8.6404 ], [ 4.0336, -4.6589, 8.1071 ], [ 6.4408, -4.8001, 8.1041 ], [ 4.4338, -1.7284, 4.7738 ], [ 4.0805, -3.7528, 7.052 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.648299999999999, 0, 0 ], [ 0, 6.681500000000001, 0 ], [ 0, 0, 10.0374 ] ]
{ "object": { "SMILES": "CCc1ccc(C/C=C/c2ccccc2)o1", "gap": 4.81641515385 }, "node": null }
[ [ 3.6705, 0.7124, -0.5569 ], [ 2.4716, -0.075, -0.0154 ], [ 2.1875, -1.5544, 3.1891 ], [ 1.9367, -3.0541, 3.3992 ], [ 3.4809, -5.7766, -1.5477 ], [ 3.5213, -1.3184, 2.4663 ], [ 2.02, -3.8171, 2.0697 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.7073, 0, 0 ], [ 0, 8.4911, 0 ], [ 0, 0, 7.2856000000000005 ] ]
{ "object": { "SMILES": "CCN1C(=O)c2cccn2[C@@H]2CCCC[C@@H]21", "gap": 5.444998148505 }, "node": null }
[ [ 2.561, 0.8989, 1.1395 ], [ 2.1359, 0.1734, -3.3972 ], [ 1.846, 0.3328, -0.0934 ], [ 0.1865, -3.5826, 1.3799 ], [ 2.0249, -3.3749, 2.9485 ], [ 0.9706, -2.9945, 0.3933 ], [ 2.7946, -2.7868, 1.9494 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9998000000000005, 0, 0 ], [ 0, 6.4510000000000005, 0 ], [ 0, 0, 8.869900000000001 ] ]
{ "object": { "SMILES": "CC[C@H]1[C@@H](c2ccc(C#N)cc2)NN[C@@H]1C", "gap": 4.644983428035 }, "node": null }
[ [ 1.1973, 0.9617, 0.4423 ], [ 2.5343, -5.086, 0.7679 ], [ 0.0299, -2.6295, 4.962 ], [ 2.3161, -0.0136, 0.0321 ], [ 3.5283, -0.2199, 2.3204 ], [ 4.2894, -1.2435, 3.1737 ], [ 2.6276, -2.2126, 1.1364 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9662999999999995, 0, 0 ], [ 0, 7.8232, 0 ], [ 0, 0, 6.7739 ] ]
{ "object": { "SMILES": "CCC1=CN(C(C)=O)[C@H](C(=O)OC)CC1", "gap": 5.662689228904999 }, "node": null }
[ [ 1.2788, 0.3014, -2.8193 ], [ 7.31, -0.8024, -0.5855 ], [ 7.1573, 0.8263, 3.452 ], [ 4.6873, 0.4311, 3.3937 ], [ 2.3158, -0.2314, -1.8823 ], [ 7.2953, 0.0649, 0.671 ], [ 3.1601, 0.5243, -1.1649 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.0641, 0, 0 ], [ 0, 4.8082, 0 ], [ 0, 0, 8.2203 ] ]
{ "object": { "SMILES": "C/C=C/C(=O)N1C(=O)CC(C)(C)N1CC", "gap": 4.908933863020001 }, "node": null }
[ [ 3.5579, 0.5672, -1.2807 ], [ 3.1068, 0.571, 5.7008 ], [ 6.5651, -3.016, 0.9359 ], [ 5.1981, 1.6386, 3.8979 ], [ 2.6333, 0.1244, -0.1307 ], [ 2.8432, 0.802, 4.4153 ], [ 5.0758, -3.0825, 1.2431 ], [ 3...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.4787, 0, 0 ], [ 0, 7.2214, 0 ], [ 0, 0, 8.6112 ] ]
{ "object": { "SMILES": "C=C[C@]1(C)COC(CC)=C1C(=O)OCC", "gap": 5.341594885315001 }, "node": null }
[ [ 5.3955, 3.0436, -2.5565 ], [ 4.9707, -1.6561, -3.9512 ], [ 5.5232, -5.1851, -1.1093 ], [ 3.0246, 0.3176, 0.744 ], [ 5.3784, 2.1869, -1.3225 ], [ 5.6077, -2.5274, -2.8658 ], [ 5.4599, -3.3654, 0.5974 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.155799999999999, 0, 0 ], [ 0, 9.9198, 0 ], [ 0, 0, 6.4822 ] ]
{ "object": { "SMILES": "C/C=C/[C@](C)(O)[C@H]1CC=C(C)[C@H](CC)O1", "gap": 6.971556849810001 }, "node": null }
[ [ 1.5471, 1.8895, -0.2472 ], [ 5.5517, -4.5398, -1.0285 ], [ 0.7104, -1.4312, -5.1457 ], [ 1.5594, 0.4509, -0.7688 ], [ 4.0583, -4.4569, -0.7534 ], [ 1.5809, -0.7931, -4.1077 ], [ 2.7115, 0.1825, -1.7961 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0666, 0, 0 ], [ 0, 8.0104, 0 ], [ 0, 0, 6.2695 ] ]
{ "object": { "SMILES": "CCOC(=O)[C]1N=C(C)[N]C(=O)[C@H]1CC", "gap": 3.78238252195 }, "node": null }
[ [ 3.3337, -1.4139, -0.0028 ], [ 2.5552, -0.1478, -0.3719 ], [ 2.4718, 2.3807, -0.4096 ], [ 2.5512, 3.5738, 0.201 ], [ 3.643, 5.027, 1.9231 ], [ 4.5386, 2.7579, 3.2889 ], [ 3.1985, 1.1634, 0.1197 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.1307, 0, 0 ], [ 0, 8.672799999999999, 0 ], [ 0, 0, 6.3359 ] ]
{ "object": { "SMILES": "CC[C@H]1C=Cc2cc(F)c(F)cc2[C@H]1O", "gap": 4.998731433685 }, "node": null }
[ [ 1.5159, -1.3193, -0.3206 ], [ 5.3467, -6.018, 0.5556 ], [ 7.0159, -4.154, 5.8102 ], [ 2.1956, -1.1865, 0.8198 ], [ 4.9363, -5.4046, 1.6666 ], [ 6.8662, -3.8676, 4.3134 ], [ 3.2783, -0.1732, 1.0665 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.2695, 0, 0 ], [ 0, 7.544499999999999, 0 ], [ 0, 0, 7.5718 ] ]
{ "object": { "SMILES": "C=CCCN1C(=O)O[C@H](CC)[C@H]1CC=C", "gap": 6.65046250622 }, "node": null }
[ [ 2.5711, -2.2643, 3.6489 ], [ 6.5623, -3.3668, -0.4597 ], [ 5.7911, 4.0539, 2.1361 ], [ 3.091, -1.1262, 3.1856 ], [ 5.6723, -2.1209, -0.4423 ], [ 5.9812, 2.7332, 2.217 ], [ 2.9502, -0.6317, 1.7722 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.438000000000001, 0, 0 ], [ 0, 9.004999999999999, 0 ], [ 0, 0, 6.1533 ] ]
{ "object": { "SMILES": "C=CC[C@@H]1[C@@H](CC)OC(=O)N1C(=O)C=C", "gap": 5.57289165824 }, "node": null }
[ [ 1.6926, 0.8852, -0.6475 ], [ -1.3202, -1.8018, -2.3686 ], [ 3.0626, 0.835, -0.032 ], [ -0.831, -3.1997, -2.7992 ], [ 5.8439, -1.6024, 0.3616 ], [ 5.2482, -0.2227, 0.7038 ], [ 4.6077, -2.5142, 0.3104 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.9452, 0, 0 ], [ 0, 6.014, 0 ], [ 0, 0, 6.3168999999999995 ] ]
{ "object": { "SMILES": "C/C=C1/CCC[C@@H]1/N=C(/O)CC(=O)CC", "gap": 4.781040353284999 }, "node": null }
[ [ 7.6788, 1.4124, 0.4823 ], [ 8.2597, 1.0852, -6.0558 ], [ 3.3287, 4.5516, -6.178 ], [ 6.4398, 2.3116, 0.395 ], [ 7.4355, 1.0202, -5.0094 ], [ 3.4603, 3.6486, -4.9478 ], [ 5.1969, 1.62, -0.1888 ], [ 7...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.6617, 0, 0 ], [ 0, 5.066, 0 ], [ 0, 0, 8.421899999999999 ] ]
{ "object": { "SMILES": "C=CCC1=C(CCCC)C[C@H](CC)OC1", "gap": 6.397396625255 }, "node": null }
[ [ 0.7878, -0.1607, -0.0013 ], [ 2.3034, -0.0856, 0.1918 ], [ 1.5332, 3.397, -5.827 ], [ 1.3887, 3.729, -4.4438 ], [ 2.1504, 2.5129, -2.3077 ], [ 2.7613, 1.4624, -1.7385 ], [ 2.2064, 2.2137, -5.8606 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8317, 0, 0 ], [ 0, 5.722700000000001, 0 ], [ 0, 0, 8.7588 ] ]
{ "object": { "SMILES": "CC[C@]1(/C=C/c2ccco2)COC(O)=N1", "gap": 4.87628020096 }, "node": null }
[ [ 0.3574, 0.567, 0.1328 ], [ 1.8056, 0.1202, 0.4035 ], [ 1.9673, -9.314, -2.9571 ], [ 1.6557, -8.4292, -1.7334 ], [ 2.9084, -8.4171, -3.7792 ], [ 1.9878, -2.4286, 0.4782 ], [ 2.6117, -1.3632, -1.5182 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.2869, 0, 0 ], [ 0, 11.8232, 0 ], [ 0, 0, 6.3521 ] ]
{ "object": { "SMILES": "CCc1cnc(NC[C@@H]2CCCN2)nc1", "gap": 4.8953281704950005 }, "node": null }
[ [ 1.1779, -0.5735, 0.2568 ], [ 3.3887, 6.2426, 3.4695 ], [ 4.4651, 5.5422, 5.6552 ], [ 2.6712, -0.2008, 0.223 ], [ 3.9116, 5.1266, 4.321 ], [ 2.9864, 0.9471, 1.1471 ], [ 3.4629, 3.0696, 2.7749 ], [ 3....
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7241, 0, 0 ], [ 0, 8.3812, 0 ], [ 0, 0, 7.030600000000001 ] ]
{ "object": { "SMILES": "CC[C]1N=C(O)[C]2C(=N1)N=NC2=C(C)C", "gap": 3.953814247765001 }, "node": null }
[ [ 1.4039, 5.9236, 9.2045 ], [ 0.8176, 1.4398, 6.9689 ], [ 1.8722, 6.2352, 7.7707 ], [ 5.594, 1.2019, 6.3667 ], [ 5.891, 2.6119, 6.4677 ], [ 4.3185, 0.7687, 6.4259 ], [ 4.9205, 3.5498, 6.6769 ], [ 3.14...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.727, 0, 0 ], [ 0, 7.5582, 0 ], [ 0, 0, 4.4815 ] ]
{ "object": { "SMILES": "CCC1=NC2=C([CH]C=C[C@H]2OC)C(=O)[N]1", "gap": 3.09665561869 }, "node": null }
[ [ 5.1077, 2.1196, 0.0566 ], [ 4.2083, 1.969, -1.1761 ], [ 3.6334, -3.8915, 2.6626 ], [ 4.8766, -3.5824, 2.1093 ], [ 2.5139, -3.9845, 1.8326 ], [ 4.9988, -3.3664, 0.7351 ], [ 2.6405, -3.7671, 0.4605 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3292, 0, 0 ], [ 0, 7.2707999999999995, 0 ], [ 0, 0, 6.8422 ] ]
{ "object": { "SMILES": "CC[C@H]1C(=O)O[C@@H]1CCc1ccccc1", "gap": 6.530732412000001 }, "node": null }
[ [ 5.4487, -5.4342, 0.9283 ], [ 5.9869, -4.3951, -0.0623 ], [ 5.6299, -3.1145, -2.2569 ], [ 5.965, -1.6775, -1.8154 ], [ 3.7429, -3.2083, -0.5795 ], [ 1.9998, 1.2653, 1.165 ], [ 4.1266, 1.0054, -0.1647 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.3084, 0, 0 ], [ 0, 8.666699999999999, 0 ], [ 0, 0, 5.359 ] ]
{ "object": { "SMILES": "CC[C@@H]1CC[C@@H]2OC=C(CO)C(=O)[C@H]2C1", "gap": 5.2245859296 }, "node": null }
[ [ 2.5626, -1.9171, -1.5723 ], [ 2.4031, -0.6999, -0.6524 ], [ 2.6771, 1.5831, 3.9043 ], [ 3.819, 2.0151, 3.2286 ], [ 1.5291, 1.2674, 3.1759 ], [ 3.8155, 2.1225, 1.8368 ], [ 1.5312, 1.3764, 1.7852 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.6832, 0, 0 ], [ 0, 6.9033999999999995, 0 ], [ 0, 0, 7.8866000000000005 ] ]
{ "object": { "SMILES": "CC[C@@H]1CCC(O)=N[C@@H]1c1ccccc1", "gap": 6.250455145985 }, "node": null }
[ [ 6.8381, 3.8012, -2.7042 ], [ 6.5493, 3.7149, -1.2006 ], [ 4.8966, 4.162, 0.71 ], [ 4.9626, 2.823, 1.468 ], [ 4.0742, 2.9708, -1.3614 ], [ 2.0094, -1.6566, -0.6387 ], [ 3.3648, -0.4324, 1.0779 ], [ 5...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.8892999999999995, 0, 0 ], [ 0, 8.140699999999999, 0 ], [ 0, 0, 5.8087 ] ]
{ "object": { "SMILES": "CC[C@@H]1CC[C@@H]2OC=C(CN)C(=O)[C@H]2C1", "gap": 4.982404602655 }, "node": null }
[ [ 0.9328, -0.5121, -0.0254 ], [ 6.3614, -3.0799, -0.1047 ], [ 2.3226, 0.0761, -0.2882 ], [ 5.1147, -3.9412, 0.034 ], [ 1.9221, 0.5902, -2.8042 ], [ 2.8243, -0.0588, -1.7364 ], [ 3.8595, -3.5016, -1.9595 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.9688, 0, 0 ], [ 0, 6.2071000000000005, 0 ], [ 0, 0, 4.6246 ] ]
{ "object": { "SMILES": "CCO/C(O)=N/N1C(=O)OC[C@H]1CC", "gap": 6.631414536685 }, "node": null }
[ [ 2.8258, 1.5565, 0.4976 ], [ 2.655, 0.1679, -0.1319 ], [ 0.7249, -0.8255, 2.0512 ], [ 3.0657, -3.3469, 1.1744 ], [ 2.7194, -0.8418, 3.3474 ], [ 3.068, -2.3745, 0.0024 ], [ 0.4173, -0.7727, 3.5461 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.6356, 0, 0 ], [ 0, 6.6913, 0 ], [ 0, 0, 5.2779 ] ]
{ "object": { "SMILES": "CC[C@]1(O)[C@H](O)CO[C@@]12COC(=O)C2", "gap": 7.406939010609999 }, "node": null }
[ [ 3.4619, -0.654, 0.6745 ], [ 3.197, 0.8474, 0.8103 ], [ -0.0729, -1.5491, -5.3316 ], [ 0.9991, -1.6224, -4.438 ], [ -0.7981, -0.3602, -5.4413 ], [ 1.348, -0.5241, -3.6567 ], [ -0.4525, 0.7407, -4.6638 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.225, 0, 0 ], [ 0, 6.9145, 0 ], [ 0, 0, 7.7761 ] ]
{ "object": { "SMILES": "CC[C@@H]1CC(=O)/C(=C/c2ccccc2)O1", "gap": 3.844968707564999 }, "node": null }
[ [ 1.399, 0.8918, 0.4419 ], [ 5.8549, -1.1157, 0.834 ], [ 2.543, -4.2335, 1.2428 ], [ 2.632, -3.594, -1.2203 ], [ 4.0368, 0.7678, 3.979 ], [ 2.7761, 0.3701, 0.0187 ], [ 4.5369, -1.5155, 0.1916 ], [ 3.3...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.042, 0, 0 ], [ 0, 6.920999999999999, 0 ], [ 0, 0, 6.422000000000001 ] ]
{ "object": { "SMILES": "CC[C@@]1(C(=O)OC)OC(C)(C)O[C@@H]1C", "gap": 6.990604819345 }, "node": null }
[ [ 4.0638, -1.4808, -0.3234 ], [ 3.1194, -0.2857, -0.4748 ], [ -0.7505, 6.5871, 1.4821 ], [ 0.4652, 7.1493, 1.8775 ], [ -0.7611, 5.3241, 0.8863 ], [ 1.6526, 6.4504, 1.6815 ], [ 0.4266, 4.622, 0.6935 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4013, 0, 0 ], [ 0, 10.359200000000001, 0 ], [ 0, 0, 3.8074 ] ]
{ "object": { "SMILES": "CC[C@@H]1C/C(=C\\c2ccccc2)C(O)=N1", "gap": 4.468109425210001 }, "node": null }
[ [ 0.8216, 0.1766, -0.3989 ], [ 4.1651, -0.2985, 1.582 ], [ 2.2072, -0.3278, 0.0063 ], [ 2.7016, 3.4586, 2.8926 ], [ 4.0795, 2.5821, 1.1271 ], [ 3.7069, 3.9066, 1.8198 ], [ 1.8994, 2.3959, 2.1124 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.565799999999999, 0, 0 ], [ 0, 6.3349, 0 ], [ 0, 0, 5.3957 ] ]
{ "object": { "SMILES": "CC[C@]1(C)N=C(O)[C@H]2C[C@@H](S)CN21", "gap": 6.171542129340001 }, "node": null }
[ [ 3.5295, 0.7748, 0.7136 ], [ 2.3102, -1.6927, -3.6802 ], [ 2.5597, 0.1023, -0.2621 ], [ 6.0856, 1.303, -3.7909 ], [ 6.4614, 0.1188, -3.1597 ], [ 4.7892, 1.7882, -3.6101 ], [ 5.5553, -0.5776, -2.3557 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.455, 0, 0 ], [ 0, 6.798, 0 ], [ 0, 0, 5.8393999999999995 ] ]
{ "object": { "SMILES": "CC[C@@]1(c2ccccc2)C(=O)C=C[C@@H]1C", "gap": 5.06675989631 }, "node": null }
[ [ 7.6603, -1.2076, 2.4673 ], [ 4.9041, 3.2707, -0.7602 ], [ 6.5655, -0.3568, 3.0892 ], [ 5.4787, 7.1951, 2.4788 ], [ 4.2577, 6.5753, 2.199 ], [ 6.6709, 6.5328, 2.1873 ], [ 4.227, 5.3028, 1.6298 ], [ 6...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.148700000000001, 0, 0 ], [ 0, 10.0443, 0 ], [ 0, 0, 5.2375 ] ]
{ "object": { "SMILES": "CCO[C@@H]1CC(=O)N1[C@@H](C)c1ccccc1", "gap": 6.43277142582 }, "node": null }
[ [ 1.1244, 0.7011, 2.0911 ], [ 2.4967, 1.3188, 1.9014 ], [ 7.864, 1.8754, -2.6804 ], [ 6.5167, 1.7153, -2.3619 ], [ 8.796, 2.0558, -1.6551 ], [ 6.1005, 1.7296, -1.0281 ], [ 8.3837, 2.0724, -0.3241 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.4904, 0, 0 ], [ 0, 4.3338, 0 ], [ 0, 0, 6.7795 ] ]
{ "object": { "SMILES": "CCOC1=N[C@H](c2ccccc2)C(=O)OC1", "gap": 6.212359206915001 }, "node": null }
[ [ 2.2448, 2.6867, 4.1461 ], [ 2.9521, 1.8681, 3.0797 ], [ 7.2801, 3.6115, 5.2855 ], [ 6.8981, 4.9203, 4.9933 ], [ 4.2122, 4.3616, 0.0556 ], [ 7.3062, 2.6629, 4.2635 ], [ 4.6361, 2.9228, 0.1792 ], [ 6....
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.138, 0, 0 ], [ 0, 5.8255, 0 ], [ 0, 0, 7.2484 ] ]
{ "object": { "SMILES": "CCO[C]1[CH]CCOc2ccccc2CC1", "gap": 5.809630708175001 }, "node": null }