position
listlengths
2
53
node_class
listlengths
2
53
unitcell
listlengths
3
3
labels
dict
[ [ -1.5415, 0.9156, 0.1745 ], [ -2.6679, -1.2563, -0.1567 ], [ 0.7723, -1.2029, 0.5717 ], [ -1.4796, -0.3784, -0.2037 ], [ -0.3052, 1.7416, 0.1503 ], [ -0.1487, -0.9484, -0.6418 ], [ 0.9419, 0.9357, -0.2587 ...
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3917, 0, 0 ], [ 0, 5.3608, 0 ], [ 0, 0, 2.7709 ] ]
{ "object": { "SMILES": "O=CC1=CC(=O)[C@H]2OC[C@@H]1O2", "gap": 3.744286582880001 }, "node": null }
[ [ 1.5484, -0.8248, 0.9368 ], [ 4.4346, 1.859, -1.3546 ], [ 2.0177, 0.3556, 0.0812 ], [ 3.5501, 3.5833, 0.2148 ], [ 2.8051, 4.0457, 1.4371 ], [ 1.3801, 3.1551, 3.3558 ], [ 3.6835, 2.2944, -0.1212 ], [ ...
[ 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 ]
[ [ 4.4742, 0, 0 ], [ 0, 6.4373, 0 ], [ 0, 0, 6.0763 ] ]
{ "object": { "SMILES": "CC[C@@H]1O[C@@H](C=O)CC=C1C", "gap": 5.82867867771 }, "node": null }
[ [ 0.7675, 0.6604, 0.4603 ], [ 2.2498, 0.8127, 0.2663 ], [ 6.6674, 1.403, -0.4933 ], [ 7.4275, 0.1209, -0.1251 ], [ 3.0123, -0.0134, -0.4566 ], [ 5.1856, 1.3238, -0.0929 ], [ 6.7518, -1.1281, -0.7133 ], [ ...
[ 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 ]
[ [ 8.239799999999999, 0, 0 ], [ 0, 4.3054, 0 ], [ 0, 0, 3.6877 ] ]
{ "object": { "SMILES": "C/C=C/[C@H]1CCCC[C@H]1C=O", "gap": 5.823236400700001 }, "node": null }
[ [ 0.997, -1.5041, -0.5343 ], [ 0.2778, -0.8999, 0.4376 ], [ 2.4658, -1.4392, -0.543 ], [ -1.5403, 0.4408, 2.642 ], [ -2.0615, -1.6066, -0.4784 ], [ -3.3977, -0.604, 1.1643 ], [ -1.165, -0.9135, 0.5243 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.1258, 0, 0 ], [ 0, 3.5967, 0 ], [ 0, 0, 4.9234 ] ]
{ "object": { "SMILES": "O=C/C=C/C1=C(C=O)COC1", "gap": 3.81503618401 }, "node": null }
[ [ 0.9087, 1.1879, -0.3824 ], [ -1.4528, 0.2629, 0.0064 ], [ 1.8693, 0.0426, 1.6727 ], [ -0.9717, -1.2822, 1.9957 ], [ 1.4696, -0.1185, 0.199 ], [ -0.8214, -1.0615, 0.4876 ], [ -0.515, 1.4664, 0.0728 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7600999999999996, 0, 0 ], [ 0, 4.6696, 0 ], [ 0, 0, 4.1665 ] ]
{ "object": { "SMILES": "O=C[C@@H]1CC(=O)C[C@H](C=O)N1", "gap": 5.1701631595 }, "node": null }
[ [ -1.4672, -1.1282, -0.0914 ], [ -2.025, -0.0237, -0.6006 ], [ 1.8958, 0.0291, -0.2934 ], [ 1.1943, 1.1562, 0.4942 ], [ 1.9538, -2.0131, 1.2135 ], [ 1.1502, -1.2666, 0.1614 ], [ -0.2299, -0.7734, 0.6929 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9027, 0, 0 ], [ 0, 4.6173, 0 ], [ 0, 0, 3.7066 ] ]
{ "object": { "SMILES": "O=C[C@@H]1CCN2C(=O)C=C[C@@H]12", "gap": 5.472209533555 }, "node": null }
[ [ 1.0965, 0.3308, -0.1869 ], [ 0.8849, 2.1987, 1.4747 ], [ -0.8824, 0.547, 1.3232 ], [ 4.739, -0.2458, -1.5041 ], [ 0.5665, 0.7841, 1.2092 ], [ 2.6011, 0.453, -0.2613 ], [ 3.416, -0.6061, -0.9004 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 7.3581, 0, 0 ], [ 0, 4.7844999999999995, 0 ], [ 0, 0, 4.5352 ] ]
{ "object": { "SMILES": "N#CC(C#N)C[C@H]1O[C@@H]1C=O", "gap": 5.9320819409 }, "node": null }
[ [ 1.8701, 1.0607, 1.3897 ], [ 2.7936, 0.5218, 0.5764 ], [ 3.6151, -0.6235, 0.9134 ], [ 4.5412, -1.1666, 0.0892 ], [ 5.359, -2.3125, 0.4229 ], [ 6.2748, -2.8558, -0.4039 ], [ 7.3919, -4.5303, 1.2709 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.3662, 0, 0 ], [ 0, 7.616999999999999, 0 ], [ 0, 0, 3.7767 ] ]
{ "object": { "SMILES": "C=C/C=C/C=C/[C@@H]1C[C@H]1C=O", "gap": 4.163341912649999 }, "node": null }
[ [ 3.2916, 2.0269, 0.8358 ], [ 3.1508, 0.7855, 0.3485 ], [ 4.1168, 0.1306, -0.5214 ], [ 4.8804, -4.1848, -1.9756 ], [ 3.9755, -1.1125, -1.0128 ], [ 5.3791, -3.1531, -1.2927 ], [ 4.0963, -3.7415, -3.1892 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.6785000000000005, 0, 0 ], [ 0, 7.8661, 0 ], [ 0, 0, 6.3078 ] ]
{ "object": { "SMILES": "C=C/C=C/[C@H]1C=CC[C@H]1C=O", "gap": 5.287172115215 }, "node": null }
[ [ 0.9679, -0.2379, 0.1843 ], [ 2.6991, 2.4737, 0.1493 ], [ 2.311, -0.172, 0.1491 ], [ 3.1637, 1.0448, 0.0832 ], [ 4.3474, -0.7288, 0.0337 ], [ 3.1735, -1.2803, 0.1255 ], [ 4.4109, 0.6941, 0.0049 ], [ ...
[ 6, 6, 6, 6, 6, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1 ]
[ [ 5.5268, 0, 0 ], [ 0, 5.9294, 0 ], [ 0, 0, 2.3118 ] ]
{ "object": { "SMILES": "C=C1N=C(S)N=C1CO", "gap": 3.9728622173 }, "node": null }
[ [ 0.6505, 2.3688, -0.8747 ], [ 2.4583, 2.9784, 0.6919 ], [ 1.9887, -0.7558, 4.4251 ], [ 1.2344, 0.1478, 3.5023 ], [ 1.9006, 0.6441, 2.2857 ], [ 1.0392, 0.9512, 1.064 ], [ 1.4063, 2.0413, 0.3269 ], [ 1...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.3242000000000003, 0, 0 ], [ 0, 5.6995000000000005, 0 ], [ 0, 0, 6.7182 ] ]
{ "object": { "SMILES": "CN(C)C(=O)[C@H]1O[C@@H]1C=O", "gap": 5.6599680904 }, "node": null }
[ [ 0.6714, -0.8247, 0.5166 ], [ 5.0459, -2.3951, 0.0461 ], [ 4.5109, -3.7685, -0.2645 ], [ 4.263, -1.3146, 0.038 ], [ 2.3171, -4.9947, -0.7174 ], [ 2.9863, -3.7471, -0.1693 ], [ 2.8075, -1.3834, -0.3458 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.918699999999999, 0, 0 ], [ 0, 6.1056, 0 ], [ 0, 0, 2.7337 ] ]
{ "object": { "SMILES": "CO[C@H]1C=CC[C@H](C=O)O1", "gap": 6.17154212934 }, "node": null }
[ [ 0.7589, -0.6626, -0.0743 ], [ 2.1533, 1.218, -1.0532 ], [ 3.2061, -0.633, 0.3149 ], [ 4.6428, -0.1797, 0.2642 ], [ 5.1019, 1.7749, 3.6293 ], [ 2.1303, -0.0511, -0.2372 ], [ 5.1834, 0.1461, 1.6455 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.3332, 0, 0 ], [ 0, 4.225, 0 ], [ 0, 0, 6.3009 ] ]
{ "object": { "SMILES": "CC(C)=CC[C@H]1O[C@@H]1C=O", "gap": 5.57289165824 }, "node": null }
[ [ -0.9776, 0.9956, 0.3966 ], [ 0.3501, 1.3816, -0.2497 ], [ 2.6487, 0.7253, 0.3243 ], [ -1.2949, -0.4105, -0.0625 ], [ 0.9552, -1.0359, -0.155 ], [ -0.4195, -1.2919, -0.3539 ], [ 1.3401, 0.334, 0.0053 ], ...
[ 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 6.7559000000000005, 0, 0 ], [ 0, 4.2620000000000005, 0 ], [ 0, 0, 2.8222 ] ]
{ "object": { "SMILES": "O=CN1CCC(O)=NC1=O", "gap": 5.39329651691 }, "node": null }
[ [ 4.0917, -0.728, 2.4807 ], [ 3.8914, -1.386, -0.0121 ], [ 3.3095, -2.4034, -1.0019 ], [ 3.1489, -4.9961, -1.3393 ], [ 4.2551, -5.6565, 0.8871 ], [ 3.3199, -1.4678, 1.4022 ], [ 3.8878, -3.7978, -0.8587 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.1309, 0, 0 ], [ 0, 6.393000000000001, 0 ], [ 0, 0, 5.4242 ] ]
{ "object": { "SMILES": "CC(=O)CC[C@@H]1C[C@H]1C=O", "gap": 6.10079252821 }, "node": null }
[ [ 1.0643, -0.9508, 2.3234 ], [ 2.5156, -1.3026, 1.9831 ], [ 3.3076, -0.1035, 1.4469 ], [ 5.584, 0.7266, 0.5173 ], [ 5.8025, -1.5668, -2.0974 ], [ 4.7537, -0.4255, 1.0936 ], [ 6.7115, -0.0015, -0.2352 ], [...
[ 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 ]
[ [ 7.3826, 0, 0 ], [ 0, 3.9867, 0 ], [ 0, 0, 5.7440999999999995 ] ]
{ "object": { "SMILES": "CCC[C@@H]1C[C@@H](O)[C@H](CO)O1", "gap": 8.65866272291 }, "node": null }
[ [ 0.8399, -0.2675, -0.8078 ], [ 1.5091, 3.1438, -0.7812 ], [ 2.2953, -0.0555, -0.3656 ], [ 4.5507, 1.0473, -0.3586 ], [ 3.8098, 3.3335, -0.03 ], [ 3.0415, 1.1921, -2.4264 ], [ 5.0939, 2.4777, -0.1677 ], [...
[ 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 ]
[ [ 5.7646, 0, 0 ], [ 0, 5.358099999999999, 0 ], [ 0, 0, 4.8621 ] ]
{ "object": { "SMILES": "CC[C@]1(CO)C[C@@H](O)CN1C", "gap": 6.691279583795 }, "node": null }
[ [ 0.6913, 1.1459, -0.7108 ], [ 1.4825, -0.0201, -0.1007 ], [ -1.4714, 0.0447, -0.0156 ], [ -0.6436, 1.3508, 0.0207 ], [ 0.6757, -1.3256, -0.1003 ], [ -0.6969, -1.1301, 0.5817 ], [ -1.4608, 2.526, -0.5065 ],...
[ 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 ]
[ [ 4.942500000000001, 0, 0 ], [ 0, 6.4752, 0 ], [ 0, 0, 4.3015 ] ]
{ "object": { "SMILES": "N=C(O)[C@@H]1CC[C@@H](N)[C@@H](O)C1", "gap": 7.8368788944 }, "node": null }
[ [ 3.3158, 1.3802, 0.1645 ], [ 1.9684, -0.1626, 1.5933 ], [ 1.0307, 0.7038, -0.5637 ], [ 4.3354, -3.3108, 0.5358 ], [ 2.8023, -3.2458, 0.5197 ], [ 4.9176, -1.8921, 0.4917 ], [ 2.2904, -2.3901, -0.6504 ], [...
[ 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, 1, 1 ]
[ [ 5.7077, 0, 0 ], [ 0, 6.4990000000000006, 0 ], [ 0, 0, 3.9198000000000004 ] ]
{ "object": { "SMILES": "CC(C)(C)[C@H]1NCCC[C@H]1O", "gap": 7.338910547985 }, "node": null }
[ [ 3.2516, -1.2347, -0.2501 ], [ 1.0286, -0.0831, 0.0239 ], [ 2.4412, 2.1749, 1.5783 ], [ 4.5087, 3.3799, 0.9004 ], [ 2.552, 0.1155, -0.0272 ], [ 2.9901, 3.2952, 0.6989 ], [ 3.1017, 0.8151, 1.252 ], [ ...
[ 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 ]
[ [ 6.3532, 0, 0 ], [ 0, 6.6533, 0 ], [ 0, 0, 3.8106 ] ]
{ "object": { "SMILES": "CC(C)[C@@H]1C[C@@H](O)CC(O)=N1", "gap": 7.164757683665 }, "node": null }
[ [ 0.9633, 0.0893, 0.0106 ], [ 0.3537, -1.0152, 0.757 ], [ 3.0973, 1.3084, -0.6315 ], [ 4.9859, -0.1613, -1.4261 ], [ 4.622, 1.1767, -0.7764 ], [ 2.4991, 0.0613, 0.0355 ], [ 4.3086, -1.3322, -0.6957 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.2184, 0, 0 ], [ 0, 4.4732, 0 ], [ 0, 0, 3.8308 ] ]
{ "object": { "SMILES": "N#CC[C@@H]1C[C@@H](O)C[C@@H](O)O1", "gap": 8.013752897225 }, "node": null }
[ [ 0.9127, -0.1511, 0.1167 ], [ 2.8133, -0.0864, -1.5023 ], [ 4.5771, -1.2998, 0.833 ], [ 3.0478, -1.3454, 0.7003 ], [ 2.9638, 1.1702, 0.7084 ], [ 4.9397, 2.4908, 1.5873 ], [ 4.4916, 1.2362, 0.8555 ], [ ...
[ 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 ]
[ [ 6.3924, 0, 0 ], [ 0, 5.6607, 0 ], [ 0, 0, 4.5873 ] ]
{ "object": { "SMILES": "CC1(C)CC[C@@H](O)[C@H](C=O)C1", "gap": 6.03548520409 }, "node": null }
[ [ 0.9805, -0.0269, -0.347 ], [ 3.2268, -2.5402, 2.8068 ], [ 3.0159, -1.2223, 0.6572 ], [ 2.9352, 1.3002, 0.6804 ], [ 2.7606, 0.0427, 4.3354 ], [ 2.4945, 0.0296, -0.0793 ], [ 2.6511, -1.2757, 2.153 ], [ ...
[ 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 ]
[ [ 3.9213, 0, 0 ], [ 0, 5.6358999999999995, 0 ], [ 0, 0, 6.2691 ] ]
{ "object": { "SMILES": "C[C@@H]1C[C@@H](C)[C@H](C=O)[C@H](O)C1", "gap": 6.059975450635 }, "node": null }
[ [ 2.4847, -1.2045, -0.05 ], [ 0.9522, 0.3964, 1.1194 ], [ 1.4457, 3.3149, -0.456 ], [ 4.6637, 1.7472, -1.8117 ], [ 1.9715, 0.2456, -0.0236 ], [ 2.8472, 2.7068, -0.5292 ], [ 3.3843, 2.5749, -1.9745 ], [ ...
[ 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 ]
[ [ 5.4211, 0, 0 ], [ 0, 6.1791, 0 ], [ 0, 0, 5.7283 ] ]
{ "object": { "SMILES": "CC(C)[C@H]1C(=O)C[C@@H](O)[C@H]1C", "gap": 5.831399816215001 }, "node": null }
[ [ 2.2458, 0.8687, 0.2689 ], [ -2.0716, 0.6023, 0.9023 ], [ 2.2791, -0.6625, 0.5359 ], [ -2.4719, -0.1962, -0.3435 ], [ 0.897, 1.1363, -0.4581 ], [ -0.6764, 0.0404, 1.2229 ], [ 1.0727, -1.2222, -0.2459 ], ...
[ 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 ]
[ [ 6.5288, 0, 0 ], [ 0, 5.3408, 0 ], [ 0, 0, 3.8765 ] ]
{ "object": { "SMILES": "N[C@@H]1CCC[C@]12CCC[C@@H]2O", "gap": 8.157973237990001 }, "node": null }
[ [ 1.9525, 0.8034, 1.2811 ], [ 2.7809, -0.033, 0.2972 ], [ 5.6252, 0.4656, -0.542 ], [ 4.3959, 1.0055, -1.1723 ], [ 4.6162, 1.9054, -2.3586 ], [ 7.0599, 1.5414, -2.0536 ], [ 3.7129, 2.4837, -3.0463 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.0733, 0, 0 ], [ 0, 3.5061, 0 ], [ 0, 0, 5.5596 ] ]
{ "object": { "SMILES": "CC[N]c1cnc(=O)[nH]c1[NH]", "gap": 3.945650832250001 }, "node": null }
[ [ 0.8306, 0.1175, 0.2509 ], [ 2.3557, 0.1508, 0.1096 ], [ 6.5343, -1.2587, 1.6854 ], [ 7.7861, -0.5388, 1.1459 ], [ 3.0724, 0.3669, 1.4582 ], [ 5.2278, -0.9272, 0.9405 ], [ 7.545, 0.8818, 0.6134 ], [ ...
[ 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 ]
[ [ 8.202399999999999, 0, 0 ], [ 0, 5.170299999999999, 0 ], [ 0, 0, 4.0745 ] ]
{ "object": { "SMILES": "CCCC1=C[C@@H](O)CCCC1", "gap": 6.78651943147 }, "node": null }
[ [ 0.9937, 0.1498, -0.0569 ], [ 5.2497, 2.3025, -0.0566 ], [ 2.3949, -2.5014, 0.142 ], [ 2.4952, 0.0976, 0.0076 ], [ 4.5515, 1.1518, 0.0251 ], [ 3.1951, -1.2122, 0.1514 ], [ 5.2687, -0.1533, 0.2015 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9335, 0, 0 ], [ 0, 6.7699, 0 ], [ 0, 0, 2.7129 ] ]
{ "object": { "SMILES": "C=C1N=C(C)C(CN)=NC1=O", "gap": 3.4286345163000003 }, "node": null }
[ [ 1.9894, -1.3977, 0.9712 ], [ -0.5027, -0.9636, -3.8175 ], [ 0.0788, 0.4094, -3.4725 ], [ 1.3192, -0.1375, 0.4672 ], [ -0.08, -1.9723, -2.77 ], [ 1.5669, -0.5721, -1.8545 ], [ 1.4763, 0.1925, -3.0988 ], ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.5268999999999995, 0, 0 ], [ 0, 4.2585999999999995, 0 ], [ 0, 0, 7.1122 ] ]
{ "object": { "SMILES": "C/C(O)=N\\[C@H]1N=C(O)CCN1", "gap": 6.69944299931 }, "node": null }
[ [ 2.5696, 0.117, 0.3372 ], [ 1.9144, 1.223, -0.4473 ], [ -2.2262, 0.9298, 0.8313 ], [ -2.7358, -0.2761, 0.0314 ], [ 1.9777, -1.0573, 0.5745 ], [ 0.5969, 0.7773, -1.1099 ], [ -0.7458, 0.5853, 1.0713 ], [ ...
[ 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 ]
[ [ 7.268000000000001, 0, 0 ], [ 0, 4.4196, 0 ], [ 0, 0, 3.9848 ] ]
{ "object": { "SMILES": "O[C@@H]1C=CCCC12CCCC2", "gap": 6.903528387185 }, "node": null }
[ [ 1.361, -0.2851, 0.2059 ], [ 1.0672, 1.014, 0.0792 ], [ 0.4412, -1.9548, -1.2962 ], [ 0.2716, -1.3226, 0.0235 ], [ -0.3111, 1.382, -0.2712 ], [ -1.1495, -0.7135, 0.1719 ], [ 0.6006, -2.4376, -2.3398 ], [...
[ 6, 6, 6, 6, 6, 6, 7, 7, 8, 16, 1, 1, 1, 1 ]
[ [ 4.7443, 0, 0 ], [ 0, 5.5875, 0 ], [ 0, 0, 3.1172 ] ]
{ "object": { "SMILES": "N#C[C@H]1C=CC(O)=NC1=S", "gap": 3.15107838879 }, "node": null }
[ [ 2.2524, 1.2613, 0.7839 ], [ 3.8943, -3.6271, 3.0247 ], [ 4.0803, -2.0986, 3.1557 ], [ 2.0526, -3.1359, 1.324 ], [ 3.3115, -3.9255, 1.6587 ], [ 2.2711, -1.6194, 1.5432 ], [ 3.1292, -0.9343, 0.456 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.6268, 0, 0 ], [ 0, 6.6365, 0 ], [ 0, 0, 4.3548 ] ]
{ "object": { "SMILES": "C/N=C(/O)[C@H]1CC(=O)CCN1", "gap": 5.20281682156 }, "node": null }
[ [ 2.4335, -0.1864, -0.3939 ], [ 4.9774, 2.0141, -0.4275 ], [ 3.0834, 0.619, 0.6849 ], [ 4.24, 1.4852, 0.5693 ], [ 4.5011, 1.9181, 1.9695 ], [ 4.9212, 3.3684, 1.991 ], [ 5.8827, 3.0755, -0.1712 ], [ 5....
[ 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 4.3424000000000005, 0, 0 ], [ 0, 5.1475, 0 ], [ 0, 0, 4.2475000000000005 ] ]
{ "object": { "SMILES": "CC1=NO[C@@H]2C(=O)N=NC=C12", "gap": 2.827262906695 }, "node": null }
[ [ -0.6952, -0.9077, 0.0797 ], [ 1.5529, 0.7079, 1.5845 ], [ 0.8154, -1.1462, -0.0607 ], [ 0.2858, 1.0984, -0.5713 ], [ 1.3997, 0.2804, 0.1203 ], [ 2.1146, 2.0048, 1.6738 ], [ 1.1961, -1.6548, -1.3387 ], [...
[ 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.1794, 0, 0 ], [ 0, 4.0142, 0 ], [ 0, 0, 4.498900000000001 ] ]
{ "object": { "SMILES": "OC[C@@]1(O)[C@H](O)CO[C@@H]1O", "gap": 8.568865152245 }, "node": null }
[ [ 0.9577, -0.0492, -0.2469 ], [ 2.9162, -1.2378, 0.8888 ], [ 3.1669, -0.0657, 2.9839 ], [ 2.4544, 0.0057, 0.0979 ], [ 2.9071, 1.2869, 0.8546 ], [ 2.6517, 1.2381, 2.3788 ], [ 2.4731, -1.1519, 2.2884 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.9402, 0, 0 ], [ 0, 5.2274, 0 ], [ 0, 0, 4.9881 ] ]
{ "object": { "SMILES": "C[C@@H]1CNCC(O)(O)[C@@H]1O", "gap": 8.43008708849 }, "node": null }
[ [ -0.3218, -1.298, 0.2623 ], [ 1.5911, 0.1053, 0.0423 ], [ -1.7797, 1.8647, 2.1046 ], [ 1.0005, -1.2002, -0.5152 ], [ -0.7607, 0.1807, 0.4776 ], [ -1.2916, 0.4314, 1.8909 ], [ 0.4448, 1.019, 0.2241 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2016, 0, 0 ], [ 0, 4.6411, 0 ], [ 0, 0, 6.1732 ] ]
{ "object": { "SMILES": "OC[C@@H](O)[C@@H]1C[C@@H](O)CN1", "gap": 7.396054456590001 }, "node": null }
[ [ 1.0684, -0.1914, 0.3452 ], [ 4.162, 0.9688, -1.6545 ], [ 2.7945, 1.2366, -0.9807 ], [ 4.2809, -0.5546, -1.6818 ], [ 2.5032, -0.0396, -0.1374 ], [ 2.9901, -1.1609, -1.0856 ], [ 5.2063, -1.2284, -2.0758 ], ...
[ 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8331, 0, 0 ], [ 0, 4.9204, 0 ], [ 0, 0, 4.2351 ] ]
{ "object": { "SMILES": "C[C@]1(O)CCC(=O)C1(O)O", "gap": 5.630035566845 }, "node": null }
[ [ 0.7682, 1.2625, -0.2539 ], [ 0.7721, -1.2695, -0.1681 ], [ 1.4997, 0.0155, 0.2719 ], [ -0.7104, 1.2806, 0.1313 ], [ -0.7148, -1.2642, 0.2333 ], [ -1.4226, -0.006, -0.3182 ], [ 1.5389, 0.0445, 1.7563 ], ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9208, 0, 0 ], [ 0, 4.5616, 0 ], [ 0, 0, 3.5137 ] ]
{ "object": { "SMILES": "N[C@H]1C[C@@H](O)[C@@H](N)[C@H](O)C1", "gap": 7.706264246160001 }, "node": null }
[ [ 1.399, 0.2703, 0.2281 ], [ 2.809, 0.7846, -0.0769 ], [ 3.8548, 0.3092, 0.9425 ], [ 8.3683, 0.9371, 0.2233 ], [ 5.2638, 0.7762, 0.6031 ], [ 7.2181, -0.063, 0.3628 ], [ 6.0017, 0.1093, -0.5905 ], [ 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 ]
[ [ 8.4093, 0, 0 ], [ 0, 2.9989, 0 ], [ 0, 0, 3.9321 ] ]
{ "object": { "SMILES": "CCC[C@H]1N[C@H](CO)[C@@H]1O", "gap": 7.926676465065 }, "node": null }
[ [ 2.4665, -0.2507, 0.128 ], [ 1.7218, 1.121, 0.0551 ], [ 1.3623, -1.3513, 0.0985 ], [ -0.8578, 1.7199, -0.0892 ], [ -2.2217, 1.0689, 0.2127 ], [ 0.2573, 0.7783, 0.3634 ], [ 0.0999, -0.5899, -0.3175 ], [ ...
[ 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 ]
[ [ 6.4056999999999995, 0, 0 ], [ 0, 4.877800000000001, 0 ], [ 0, 0, 3.8777 ] ]
{ "object": { "SMILES": "O=C(O)[C@@H]1CC[C@@H]2CCC[C@H]2N1", "gap": 7.045027589445 }, "node": null }
[ [ 1.79, 1.5274, 1.4642 ], [ 3.5588, -2.783, 2.2476 ], [ 4.0076, -1.8973, 3.2601 ], [ 2.9703, -2.0063, 1.2781 ], [ 4.0058, 0.6415, 3.6401 ], [ 2.5027, 0.3658, 0.7595 ], [ 3.6809, -0.6067, 2.8856 ], [ 3...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.839099999999999, 0, 0 ], [ 0, 6.2143999999999995, 0 ], [ 0, 0, 6.0853 ] ]
{ "object": { "SMILES": "C[C@@H](C(=O)O)n1cccc1CN", "gap": 6.157936436815 }, "node": null }
[ [ 2.4895, -0.9981, -0.7754 ], [ 2.025, 2.6723, 3.8518 ], [ 2.7162, 2.4801, 2.6918 ], [ 0.139, 1.2627, 4.8741 ], [ 1.0837, 1.5707, 3.9302 ], [ 2.1735, 1.2676, 2.1034 ], [ 2.6704, 0.7061, 0.8251 ], [ -0...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2447, 0, 0 ], [ 0, 5.37, 0 ], [ 0, 0, 8.6866 ] ]
{ "object": { "SMILES": "COC(=O)C1=N/C(=C/NO)C=C1", "gap": 4.171505328164999 }, "node": null }
[ [ 3.1212, -0.7795, 3.4085 ], [ 3.1383, -1.4672, 2.0518 ], [ 7.0951, -0.2919, 0.8464 ], [ 7.3001, 0.9536, 1.7206 ], [ 5.8829, -0.1014, -0.0831 ], [ 4.5348, -0.1318, 0.6546 ], [ 6.6126, 2.2084, -0.1294 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0936, 0, 0 ], [ 0, 6.5931999999999995, 0 ], [ 0, 0, 5.4533000000000005 ] ]
{ "object": { "SMILES": "CCOC(=O)[C@@H]1CCN=C(O)N1", "gap": 6.05725431213 }, "node": null }
[ [ 0.7994, 1.2975, -0.537 ], [ -1.3007, -0.1198, -0.5728 ], [ 1.7077, 0.6106, 1.7693 ], [ 1.5164, 0.1911, 0.294 ], [ -0.683, 1.2269, -0.2568 ], [ -0.6075, -1.1465, 0.352 ], [ -0.9831, -1.0351, 1.8574 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2029, 0, 0 ], [ 0, 4.4422, 0 ], [ 0, 0, 4.9325 ] ]
{ "object": { "SMILES": "NC[C@@H]1CC(=O)C[C@H](C(=O)O)N1", "gap": 5.01233712621 }, "node": null }
[ [ 4.1513, -0.291, -1.8395 ], [ 3.1835, -3.1287, 1.1583 ], [ -0.5216, -2.2346, -1.8496 ], [ 2.755, 1.1844, 1.3024 ], [ 3.4641, 1.334, 0.0764 ], [ 2.4099, -0.141, 1.4137 ], [ 3.533, 0.0983, -0.5333 ], [ ...
[ 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 ]
[ [ 6.0684000000000005, 0, 0 ], [ 0, 6.4284, 0 ], [ 0, 0, 5.0778 ] ]
{ "object": { "SMILES": "COC(=O)[C@H](C)n1cccc1C", "gap": 5.249076176145 }, "node": null }
[ [ 1.3243, 1.1005, -0.8541 ], [ 5.8669, -3.9877, 2.0188 ], [ 2.7725, 1.2336, -0.51 ], [ 6.7653, 0.0383, 1.0496 ], [ 6.6044, 1.3655, 0.6165 ], [ 5.5256, -0.5538, 0.8552 ], [ 5.115, -1.9521, 1.1062 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.9134, 0, 0 ], [ 0, 6.7153, 0 ], [ 0, 0, 4.599 ] ]
{ "object": { "SMILES": "C/C=N/n1nccc1C(=O)OC", "gap": 5.19737454455 }, "node": null }
[ [ 2.0361, 1.6428, 1.3914 ], [ 2.6517, 0.8536, 0.7158 ], [ 3.2437, -3.2532, 1.6263 ], [ 3.4037, -0.1101, -0.0863 ], [ 3.3684, -1.9249, 1.7171 ], [ 3.8904, -4.0735, 0.5364 ], [ 4.2278, -1.106, 0.7772 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.5885, 0, 0 ], [ 0, 7.3633999999999995, 0 ], [ 0, 0, 4.7722999999999995 ] ]
{ "object": { "SMILES": "C#CC[C@H]1C=CC[C@H](C(=O)O)N1", "gap": 7.13482516011 }, "node": null }
[ [ 0.8885, 1.2041, -0.4318 ], [ 1.4676, -0.0908, 0.1518 ], [ -1.425, 0.2088, -0.006 ], [ -0.7538, -1.1102, 0.43 ], [ -0.6819, -1.4488, 1.9439 ], [ -0.5192, 1.4276, 0.0832 ], [ -0.4294, 1.8226, 1.4341 ], [ ...
[ 6, 6, 6, 6, 6, 6, 9, 9, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7915, 0, 0 ], [ 0, 5.0792, 0 ], [ 0, 0, 4.3876 ] ]
{ "object": { "SMILES": "O=C(O)[C@H]1CC(F)(F)CCN1", "gap": 6.653183644725 }, "node": null }
[ [ 1.4096, -0.2771, -0.0184 ], [ 1.0602, 1.0143, 0.0413 ], [ 0.2954, -1.9181, -1.449 ], [ 0.3383, -1.3452, -0.0954 ], [ -0.3616, 1.3708, -0.0343 ], [ -1.0596, -0.8027, 0.322 ], [ -0.6546, 2.842, -0.2608 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1 ]
[ [ 4.4751, 0, 0 ], [ 0, 6.4235999999999995, 0 ], [ 0, 0, 3.3912000000000004 ] ]
{ "object": { "SMILES": "N#C[C@H]1C=CC(C(=O)O)=NC1=O", "gap": 3.959256524775 }, "node": null }
[ [ 2.7761, 1.4126, -0.0429 ], [ 2.604, -2.498, -0.4775 ], [ 2.9232, -1.017, -0.7254 ], [ 3.1849, -3.4007, -1.5664 ], [ 3.0285, -0.3896, 1.6954 ], [ 2.3794, -0.0235, 0.3303 ], [ 0.9116, -0.1925, 0.4718 ], [...
[ 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 ]
[ [ 3.7999, 0, 0 ], [ 0, 7.6949, 0 ], [ 0, 0, 5.0825 ] ]
{ "object": { "SMILES": "C[C@@](N)(CCCNO)C(=O)O", "gap": 7.219180453764999 }, "node": null }
[ [ 3.5126, 2.8531, -1.8059 ], [ 3.7426, 1.9608, -0.603 ], [ 6.8662, 1.9278, 1.3781 ], [ 5.4546, 1.5568, 0.9772 ], [ 7.2434, 2.6573, 2.3504 ], [ 7.9426, 1.2922, 0.5899 ], [ 4.7951, 0.7525, 1.5892 ], [ 6...
[ 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 6.5811, 0, 0 ], [ 0, 3.4133, 0 ], [ 0, 0, 6.3169 ] ]
{ "object": { "SMILES": "CCOC(=O)/C(=N\\O)[N+](=O)[O-]", "gap": 4.998731433685 }, "node": null }
[ [ 3.7814, 2.2942, 2.4316 ], [ 2.2375, 0.2985, 2.1647 ], [ 3.4793, 1.0237, 1.6225 ], [ 3.3257, 1.2787, 0.0908 ], [ 2.2992, 2.3931, -0.226 ], [ 5.0188, 0.7341, -1.5833 ], [ 4.6092, 1.4767, -0.5773 ], [ ...
[ 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9392, 0, 0 ], [ 0, 4.2681000000000004, 0 ], [ 0, 0, 5.598 ] ]
{ "object": { "SMILES": "CC(C)[C@@H](C(=O)O)N(O)[N][O]", "gap": 5.5157477496350005 }, "node": null }
[ [ 1.3545, -1.0165, 0.3771 ], [ 4.369, 4.0927, 0.2681 ], [ 2.3169, 1.106, -0.5889 ], [ 3.4458, 2.125, -0.7204 ], [ 2.4624, 0.0394, 0.5181 ], [ 2.5409, 0.5992, 1.9747 ], [ 1.2623, 1.378, 2.3561 ], [ 2.7...
[ 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 ]
[ [ 5.027900000000001, 0, 0 ], [ 0, 6.5745, 0 ], [ 0, 0, 5.4409 ] ]
{ "object": { "SMILES": "COCC[C@H](C)[C@H](N)C(=O)O", "gap": 7.05319100496 }, "node": null }
[ [ -1.3181, -0.3538, 0.4157 ], [ -0.6381, 1.9006, 1.4738 ], [ -0.4544, 0.9204, 0.3252 ], [ -0.3329, -1.4773, -0.0088 ], [ 0.9497, 0.3249, 0.2494 ], [ -0.6024, -2.0214, -1.4252 ], [ 0.2677, 2.9718, 1.3042 ], ...
[ 6, 6, 6, 6, 6, 6, 9, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.2348, 0, 0 ], [ 0, 5.316800000000001, 0 ], [ 0, 0, 4.5501000000000005 ] ]
{ "object": { "SMILES": "O=C(O)[C@@H]1C[C@@H](CF)C(O)=N1", "gap": 6.72121210735 }, "node": null }
[ [ 0.6462, -0.1157, -0.4771 ], [ 3.4658, -0.0805, -1.7979 ], [ 3.1025, -1.4856, 1.0155 ], [ 3.0792, 1.3024, 1.0261 ], [ 3.5292, -0.6966, 2.2791 ], [ 4.5484, -1.3705, 3.2047 ], [ 4.0756, 0.5781, 1.8264 ], [...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2307, 0, 0 ], [ 0, 5.2013, 0 ], [ 0, 0, 6.3174 ] ]
{ "object": { "SMILES": "C[Si]1(C)CN[C@H](C(=O)O)C1", "gap": 6.405560040769999 }, "node": null }
[ [ 3.0584, 1.4447, 0.002 ], [ 1.1194, -1.3122, -4.9234 ], [ -0.6742, -0.0547, -3.6171 ], [ 2.42, -2.3926, -0.5807 ], [ 2.4855, 0.031, 0.139 ], [ 0.814, -0.2856, -3.838 ], [ 2.6378, -0.5285, -2.2913 ], [ ...
[ 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 ]
[ [ 6.0791, 0, 0 ], [ 0, 5.2318, 0 ], [ 0, 0, 7.0249999999999995 ] ]
{ "object": { "SMILES": "CC[C@](C)(N)C(=O)OC(C)C", "gap": 6.628693398179999 }, "node": null }
[ [ -1.5167, -0.6098, 0.6416 ], [ -0.2913, -1.4759, 0.2833 ], [ -1.0076, 0.8134, 0.3614 ], [ 3.9977, 1.1553, -2.2585 ], [ 4.0844, -0.1492, -1.4599 ], [ 0.9284, -0.5344, 0.5213 ], [ 1.8084, -0.3984, -0.7188 ],...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4369, 0, 0 ], [ 0, 4.3468, 0 ], [ 0, 0, 5.2231 ] ]
{ "object": { "SMILES": "O=C(OCCO)[C@@H]1CCCN1", "gap": 6.34569499366 }, "node": null }
[ [ 1.9857, 1.4112, -1.2028 ], [ 2.3361, -3.0692, -2.2186 ], [ 6.4612, 0.6916, -0.1208 ], [ 1.8581, 0.2749, -0.1817 ], [ 1.842, -1.6548, -1.8983 ], [ 6.164, -0.8218, -0.2201 ], [ 2.445, -1.0728, -0.621 ], [...
[ 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 ]
[ [ 7.216, 0, 0 ], [ 0, 6.1175, 0 ], [ 0, 0, 4.7197000000000005 ] ]
{ "object": { "SMILES": "CCC(CC)OC(=O)[C@@H](C)N", "gap": 6.718490968845 }, "node": null }
[ [ 1.0698, 0.214, -0.1388 ], [ 0.3058, 1.1987, 0.7752 ], [ 4.3624, -1.3144, -0.0306 ], [ 2.5944, 0.1495, 0.0404 ], [ 0.852, 2.6215, 0.7321 ], [ 3.0856, -0.1728, 1.4629 ], [ 0.4317, 3.5806, 0.0094 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9695, 0, 0 ], [ 0, 5.9481, 0 ], [ 0, 0, 3.7008 ] ]
{ "object": { "SMILES": "N=C(O)CC[C@@H]1NCOC1=O", "gap": 6.329368162630001 }, "node": null }
[ [ 0.7212, 0.2038, -0.0843 ], [ 2.4878, -1.6044, -0.1675 ], [ 2.9946, 0.7623, -1.0011 ], [ 6.1712, 0.5124, 0.9239 ], [ 2.2236, -0.1026, 0.0169 ], [ 4.5306, 0.6407, -0.9613 ], [ 5.1241, 1.3891, -2.1764 ], [...
[ 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 ]
[ [ 6.896999999999999, 0, 0 ], [ 0, 4.7222, 0 ], [ 0, 0, 5.2874 ] ]
{ "object": { "SMILES": "CC(C)C[C@H](NC=N)C(=O)O", "gap": 7.077681251505001 }, "node": null }
[ [ 2.1279, 2.0141, 2.3421 ], [ 7.0569, 3.3178, -0.1592 ], [ 8.2174, 2.3013, -2.0477 ], [ 2.0575, 1.4069, 0.9482 ], [ 6.5535, 1.0093, -0.9033 ], [ 5.4331, 0.5807, -0.2458 ], [ 4.2936, 1.4363, 0.1104 ], [ ...
[ 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 ]
[ [ 7.9864999999999995, 0, 0 ], [ 0, 5.646599999999999, 0 ], [ 0, 0, 5.9559 ] ]
{ "object": { "SMILES": "CCOC(=O)/C(N)=C\\N(C)C", "gap": 4.16878418966 }, "node": null }
[ [ 4.0207, 0.6706, 1.486 ], [ 3.223, 3.0405, -3.5053 ], [ 2.7905, 1.6033, -3.1655 ], [ 0.9442, 4.2125, -3.3159 ], [ 2.2951, 3.9079, -2.6407 ], [ 2.3902, 1.6833, -1.68 ], [ 3.5145, 1.2281, -0.747 ], [ 1...
[ 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 ]
[ [ 4.4857000000000005, 0, 0 ], [ 0, 6.2448, 0 ], [ 0, 0, 7.376200000000001 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1CC[C@@H](CN)N1", "gap": 6.31848360861 }, "node": null }
[ [ 2.913, -0.7177, -1.3063 ], [ 1.4694, -4.2179, 1.3015 ], [ 2.6843, -3.4693, 1.876 ], [ 0.294, -3.5217, 1.9933 ], [ 2.6364, -1.4461, 3.4727 ], [ 2.6541, -1.0432, 1.0115 ], [ 2.185, -2.0158, 2.1097 ], [ ...
[ 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 ]
[ [ 4.5931, 0, 0 ], [ 0, 5.435300000000001, 0 ], [ 0, 0, 7.6548 ] ]
{ "object": { "SMILES": "COC(=O)[C@]1(CN)CCCN1", "gap": 6.255897422995001 }, "node": null }
[ [ 0.6434, 0.455, 0.1145 ], [ 2.2965, -1.3544, 2.0595 ], [ 3.2029, -1.3943, 3.0415 ], [ 2.6217, -1.1088, 0.6123 ], [ 2.8908, -1.5784, 4.5015 ], [ 2.684, 0.3897, -1.3609 ], [ 2.1706, 0.2977, 0.1023 ], [ ...
[ 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 ]
[ [ 4.1496, 0, 0 ], [ 0, 4.7105999999999995, 0 ], [ 0, 0, 8.532399999999999 ] ]
{ "object": { "SMILES": "C[C@@](N)(C/C=C/CN)C(=O)O", "gap": 6.533453550505 }, "node": null }
[ [ 1.0389, -0.2374, -0.0248 ], [ 3.1159, -1.4321, -0.3359 ], [ 4.3365, 1.4314, -0.9628 ], [ 2.916, 0.8044, -1.1466 ], [ 2.5588, 2.2759, -1.0283 ], [ 5.3556, 1.2083, -2.0693 ], [ 3.7306, 2.8044, -0.9593 ], ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2524999999999995, 0, 0 ], [ 0, 5.1402, 0 ], [ 0, 0, 3.4699 ] ]
{ "object": { "SMILES": "CN(C)[C@H]1C(O)=N[C@@H]1C(=O)O", "gap": 6.168820990835 }, "node": null }
[ [ 3.0307, -2.8261, 2.3493 ], [ 3.4567, -3.005, 0.9003 ], [ 6.0679, 1.0275, 0.6554 ], [ 5.5413, 2.0139, -0.4072 ], [ 5.9167, -0.356, -0.0233 ], [ 5.817, 1.2815, -1.6989 ], [ 4.5595, -0.9899, 0.2734 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.979, 0, 0 ], [ 0, 7.0335, 0 ], [ 0, 0, 5.667 ] ]
{ "object": { "SMILES": "CCOC(=O)[C@@H]1CC[C@H]2O[N@@]21", "gap": 6.645020229210001 }, "node": null }
[ [ 2.0789, 0.4418, -2.1312 ], [ 5.7016, -2.1726, 0.7838 ], [ 2.7961, 1.4336, -1.2281 ], [ 7.312, -1.9709, -1.2236 ], [ 8.2855, -0.827, -0.8824 ], [ 5.9791, -1.5227, -0.5756 ], [ 6.1571, 0.0491, -0.4488 ], ...
[ 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 ]
[ [ 7.952699999999999, 0, 0 ], [ 0, 5.5563, 0 ], [ 0, 0, 4.4364 ] ]
{ "object": { "SMILES": "CCOC(=O)[C@@H]1NCC[C@H]1C", "gap": 6.329368162630001 }, "node": null }
[ [ 0.7366, -0.0907, 0.4802 ], [ 2.852, 2.4449, 1.1687 ], [ 2.3612, -0.8015, -3.37 ], [ 3.1209, -1.0781, 0.9598 ], [ 3.7233, 0.1001, 1.7561 ], [ 2.5736, 0.1815, -1.2361 ], [ 2.2476, 0.0115, 0.2481 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.3315, 0, 0 ], [ 0, 4.697900000000001, 0 ], [ 0, 0, 6.434699999999999 ] ]
{ "object": { "SMILES": "COC(=O)[C@@]1(C)CC(=O)N1C", "gap": 6.528011273495 }, "node": null }
[ [ 0.8494, 0.0394, 0.0527 ], [ 2.7589, -0.1198, -1.5664 ], [ 5.598, 2.7957, -1.3551 ], [ 2.9159, -1.2974, 0.7002 ], [ 2.8924, -0.8326, 2.1609 ], [ 3.0371, 1.1038, 0.7336 ], [ 4.4203, 1.4848, 0.212 ], [ ...
[ 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 ]
[ [ 5.8881, 0, 0 ], [ 0, 5.734299999999999, 0 ], [ 0, 0, 4.8898 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1NCCC1(C)C", "gap": 6.059975450635 }, "node": null }
[ [ 1.203, 1.4315, -0.738 ], [ 2.8234, 2.1612, 1.0548 ], [ 6.324, 1.0217, -0.6633 ], [ 6.6087, -3.3574, 0.8125 ], [ 3.1, -0.1008, -0.1143 ], [ 2.6587, 1.3683, -0.2513 ], [ 4.592, -0.3072, 0.1823 ], [ 4....
[ 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 ]
[ [ 7.1598999999999995, 0, 0 ], [ 0, 7.1311, 0 ], [ 0, 0, 3.5549 ] ]
{ "object": { "SMILES": "C=N[C@@H](CC(C)C)C(=O)OC", "gap": 6.530732412000001 }, "node": null }
[ [ 0.102, -1.2554, -0.2054 ], [ 0.7762, -1.6925, -3.3771 ], [ 3.1603, -1.041, -3.8 ], [ 2.6432, -3.0532, -2.3699 ], [ 1.4864, -0.662, -0.3822 ], [ 1.7207, 0.4952, -1.3238 ], [ 2.6582, 1.6178, -0.9478 ], [ ...
[ 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 ]
[ [ 4.7424, 0, 0 ], [ 0, 6.4904, 0 ], [ 0, 0, 5.4028 ] ]
{ "object": { "SMILES": "C[C@@H]1[C@@H](C(=O)O)N1C(C)(C)C", "gap": 6.996047096355 }, "node": null }
[ [ 1.0573, 0.0085, -0.374 ], [ 2.6295, -0.112, 1.5892 ], [ 7.9677, 0.1228, -1.4382 ], [ 3.7658, 1.1233, -1.7489 ], [ 3.1637, 1.441, -0.3745 ], [ 4.2809, -0.323, -1.5579 ], [ 5.7002, -0.3444, -0.9833 ], [ ...
[ 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 ]
[ [ 8.1086, 0, 0 ], [ 0, 3.8069, 0 ], [ 0, 0, 4.656000000000001 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1CCC(C)(C)N1", "gap": 6.076302281665001 }, "node": null }
[ [ 0.6963, 0.1741, -0.3741 ], [ 2.7742, 1.8575, -1.9939 ], [ 4.3496, 1.5763, -0.0415 ], [ 5.5234, -2.2155, 1.2684 ], [ 2.1877, 0.1277, -0.107 ], [ 4.2293, -1.4767, -0.5604 ], [ 3.205, 0.9664, -0.8381 ], [ ...
[ 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 ]
[ [ 6.2633, 0, 0 ], [ 0, 6.0637, 0 ], [ 0, 0, 5.3248 ] ]
{ "object": { "SMILES": "COC(=O)[C@@]1(N)[C@H](C)C1(C)C", "gap": 6.767471461935 }, "node": null }
[ [ 2.7751, -0.4798, -1.0364 ], [ 0.7814, -0.3544, 0.5264 ], [ 2.3982, 3.7708, -2.8036 ], [ 2.2876, 2.5847, 1.3194 ], [ 1.8735, 0.4453, -0.2034 ], [ 2.6926, 1.2363, 0.8063 ], [ 3.596, 3.0273, -0.9124 ], [ ...
[ 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 ]
[ [ 5.4051, 0, 0 ], [ 0, 5.9334, 0 ], [ 0, 0, 5.848000000000001 ] ]
{ "object": { "SMILES": "COC(=O)[C@@]1(N)C[C@H]1C(C)C", "gap": 6.8790381406400005 }, "node": null }
[ [ 1.2216, 0.8267, -0.2504 ], [ 2.752, 0.7904, -0.2538 ], [ 3.333, 0.6856, 1.171 ], [ 6.8708, 1.5397, 0.8055 ], [ 6.9607, 0.1417, 1.4615 ], [ 4.828, 0.6581, 1.1893 ], [ 7.6735, 0.1471, 2.8234 ], [ 5.56...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.8763000000000005, 0, 0 ], [ 0, 3.3, 0 ], [ 0, 0, 5.0153 ] ]
{ "object": { "SMILES": "CCCC1=N[C@H](C(=O)O)CO1", "gap": 6.846384478579999 }, "node": null }
[ [ 0.7644, -0.4228, -0.148 ], [ 5.1174, -1.3816, -2.3583 ], [ 5.7411, 2.5628, 1.0531 ], [ 2.2668, -0.554, -0.086 ], [ 3.9609, -1.7588, -1.4615 ], [ 3.1858, 0.532, -0.6209 ], [ 4.4319, 0.8224, 0.1535 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.3564, 0, 0 ], [ 0, 7.2149, 0 ], [ 0, 0, 5.2964 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1[C@@H](C)N1C(C)=N", "gap": 6.119840497745 }, "node": null }
[ [ 1.0094, 0.7425, -0.037 ], [ 3.1672, -2.9865, 2.9348 ], [ 4.2432, -0.95, -0.8711 ], [ 4.6634, 0.5242, -0.7555 ], [ 2.8585, -0.9741, -0.169 ], [ 3.3437, 1.2854, -0.6672 ], [ 3.0234, -1.2642, 1.3293 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9983, 0, 0 ], [ 0, 7.1165, 0 ], [ 0, 0, 5.5006 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1CCC(=N)N1C", "gap": 5.752486799570001 }, "node": null }
[ [ 0.815, -0.2748, 0.5163 ], [ 3.4282, 3.1809, -2.9822 ], [ 3.0514, -1.1768, -0.1406 ], [ 4.5438, -1.1115, -0.3076 ], [ 2.9481, 1.1434, 0.715 ], [ 2.3049, -0.1702, 0.3278 ], [ 4.3528, 1.2963, 0.1098 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.7792, 0, 0 ], [ 0, 6.063000000000001, 0 ], [ 0, 0, 5.4916 ] ]
{ "object": { "SMILES": "COC(=O)[C@H]1CC(C)=CCN1", "gap": 6.212359206915 }, "node": null }
[ [ 3.7353, -0.4102, 0.6522 ], [ 3.1035, 4.5096, 1.3673 ], [ 1.8112, 3.9316, 0.8584 ], [ 3.5713, 4.1257, 2.5631 ], [ 1.5774, 2.5322, 1.4695 ], [ 2.7785, 3.16, 3.3531 ], [ 2.3565, 1.4883, 0.6418 ], [ 1.8...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.9739999999999998, 0, 0 ], [ 0, 6.2942, 0 ], [ 0, 0, 5.486 ] ]
{ "object": { "SMILES": "COC(=O)[C@@H]1CC=CC(O)=N1", "gap": 5.308941223255 }, "node": null }
[ [ 0.9888, 0.0811, 0.7695 ], [ 4.1301, 1.414, 0.6226 ], [ 4.46, -1.0539, -0.0338 ], [ 3.6139, -0.0252, 0.7492 ], [ 3.3356, 1.8793, -0.5904 ], [ 2.3089, -1.3153, -0.8562 ], [ 2.2763, -0.0035, -0.0501 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.085, 0, 0 ], [ 0, 5.319100000000001, 0 ], [ 0, 0, 3.24 ] ]
{ "object": { "SMILES": "C[C@@]12N=C(O)C[C@@H]1COC2=O", "gap": 6.783798292965 }, "node": null }
[ [ 1.351, -0.7775, 0.4679 ], [ 5.0918, 0.3689, 1.3368 ], [ 2.6256, 0.1938, -2.6963 ], [ 2.1317, 0.0096, -0.2728 ], [ 3.237, -1.9259, -1.5213 ], [ 5.1521, -0.4803, 0.0545 ], [ 4.7581, -1.9301, 0.3842 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.5395, 0, 0 ], [ 0, 3.9347, 0 ], [ 0, 0, 5.6356 ] ]
{ "object": { "SMILES": "C=C[C@]1(C)COC(=O)[C@H](C)N1", "gap": 6.30759905459 }, "node": null }
[ [ 2.2712, -0.4726, -3.8614 ], [ 3.2855, -0.1056, -2.8176 ], [ 3.571, -0.8268, -1.73 ], [ 7.3605, 0.0561, 0.6714 ], [ 8.0978, -1.1228, 0.1177 ], [ 4.5828, -0.4308, -0.6925 ], [ 6.3346, -2.0671, 1.7136 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.3094, 0, 0 ], [ 0, 3.8154, 0 ], [ 0, 0, 7.6016 ] ]
{ "object": { "SMILES": "C/C=C/CNC1(C(=O)O)CC1", "gap": 6.781077154459999 }, "node": null }
[ [ -2.4025, 0.1294, 0.5671 ], [ -1.2694, 1.1666, 0.4742 ], [ 0.9394, 1.0456, -0.9722 ], [ 2.1956, 0.1944, -0.7542 ], [ -1.8917, -0.9215, -0.4034 ], [ 0.81, -0.2358, 1.0334 ], [ -0.0881, 0.3338, -0.0883 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.7012, 0, 0 ], [ 0, 3.9983000000000004, 0 ], [ 0, 0, 4.1486 ] ]
{ "object": { "SMILES": "O=C1OCC[C@]12CCC(O)=N2", "gap": 6.60148201313 }, "node": null }
[ [ 4.726, -2.7976, -0.4364 ], [ 4.1504, -1.6903, 0.3987 ], [ 4.7866, -0.5632, 0.7307 ], [ 4.2, 0.5493, 1.558 ], [ 5.2019, 2.3563, 4.708 ], [ 4.9254, -0.3385, 3.8117 ], [ 4.9832, 0.8405, 2.8503 ], [ 5.5...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.0384, 0, 0 ], [ 0, 6.8228, 0 ], [ 0, 0, 8.0716 ] ]
{ "object": { "SMILES": "C/C=C/C[C@@H]1COC(=O)CN1", "gap": 6.898086110175 }, "node": null }
[ [ 5.5467, -0.4859, 3.96 ], [ 5.4119, -0.4973, 2.5042 ], [ 5.2952, -0.5234, 1.2998 ], [ 5.1657, -0.5426, -0.1608 ], [ 5.6002, 0.7747, -0.8399 ], [ 7.0802, 1.0988, -0.6175 ], [ 7.5149, 2.4293, -1.2707 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.763600000000001, 0, 0 ], [ 0, 4.6664, 0 ], [ 0, 0, 7.561400000000001 ] ]
{ "object": { "SMILES": "CC#CCCC[C@H](N)C(=O)O", "gap": 6.979720265325001 }, "node": null }
[ [ 2.9306, 1.2761, 0.4995 ], [ 0.9447, -0.2028, 0.2532 ], [ 3.8373, -3.3141, 1.2284 ], [ 4.9029, -2.3526, 1.7729 ], [ 2.6199, -2.4008, 1.0796 ], [ 2.4188, 0.0325, 0.4823 ], [ 4.6108, -1.0252, 1.0297 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.3174, 0, 0 ], [ 0, 6.290100000000001, 0 ], [ 0, 0, 4.2191 ] ]
{ "object": { "SMILES": "C=C(C)N1CCC[C@H]1C(=O)O", "gap": 6.24229173047 }, "node": null }
[ [ 0.9103, 0.0099, -0.2004 ], [ 2.9252, -1.074, 0.863 ], [ 5.4366, 0.8148, -1.5439 ], [ 4.6065, 1.9943, -2.0729 ], [ 4.4188, -0.3366, -1.5681 ], [ 3.2189, 1.73, -1.4643 ], [ 3.0857, 2.3032, -0.048 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.94, 0, 0 ], [ 0, 5.4552, 0 ], [ 0, 0, 4.9428 ] ]
{ "object": { "SMILES": "CC1(C)OC(=O)[C@H]2CCCN21", "gap": 6.473588503395 }, "node": null }
[ [ 1.2796, 0.0955, 0.3133 ], [ 2.6017, 0.2504, -0.3843 ], [ 7.0213, -1.1801, -1.4715 ], [ 6.8831, 0.3442, -1.3268 ], [ 3.4995, -0.7404, -0.4884 ], [ 5.7642, -1.6889, -0.7638 ], [ 5.361, 0.59, -1.4781 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.5011, 0, 0 ], [ 0, 4.8438, 0 ], [ 0, 0, 4.7841000000000005 ] ]
{ "object": { "SMILES": "C/C=C/N1CCC[C@H]1C(=O)O", "gap": 6.114398220735 }, "node": null }
[ [ -1.4853, -0.244, -0.5254 ], [ -0.7896, -1.3929, -0.7924 ], [ 3.9941, 0.9306, 0.2455 ], [ 5.3028, 0.267, 0.1698 ], [ 0.5637, 0.2425, -0.2265 ], [ -0.6308, 0.784, -0.1683 ], [ 0.5465, -1.0653, -0.5952 ], ...
[ 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 8.9023, 0, 0 ], [ 0, 4.3647, 0 ], [ 0, 0, 1.6373 ] ]
{ "object": { "SMILES": "O=C(O)/C=N/Nc1ncc[nH]1", "gap": 3.910276031685 }, "node": null }
[ [ -2.2888, -1.1916, 0.5248 ], [ -1.7081, -2.4206, 0.7674 ], [ -2.3532, 2.8257, -0.8337 ], [ -1.2434, -0.4408, -0.063 ], [ -3.5423, 3.6826, -0.7498 ], [ -0.4241, -2.3415, 0.3377 ], [ -2.3724, 1.6058, -0.4087 ...
[ 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 5.6093, 0, 0 ], [ 0, 8.1595, 0 ], [ 0, 0, 2.4839 ] ]
{ "object": { "SMILES": "O=C(O)/C=N/Nc1cc[nH]n1", "gap": 4.46810942521 }, "node": null }
[ [ 1.7401, 0.6391, -2.2717 ], [ 2.1686, 1.3033, -0.9731 ], [ 5.1476, -0.4848, 0.4198 ], [ 6.121, 0.3984, 1.216 ], [ 4.3283, 0.441, -0.4793 ], [ 5.4102, 1.1998, 2.0712 ], [ 6.9198, -0.411, 1.9802 ], [ 4...
[ 6, 6, 6, 6, 6, 9, 9, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.885400000000001, 0, 0 ], [ 0, 4.1235, 0 ], [ 0, 0, 4.9934 ] ]
{ "object": { "SMILES": "CCOC(=O)[C@H](N)C(F)F", "gap": 6.821894232035001 }, "node": null }
[ [ 0.969, 0.1907, 0.2059 ], [ 2.9147, -1.0281, 1.248 ], [ 2.9265, -0.5283, -1.2508 ], [ 4.4558, -0.7465, -1.386 ], [ 2.4794, -0.048, 0.1566 ], [ 2.6623, -0.4128, 2.4866 ], [ 2.2394, -1.7663, -1.6026 ], [ ...
[ 6, 6, 6, 6, 6, 9, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8131, 0, 0 ], [ 0, 3.7298, 0 ], [ 0, 0, 4.727 ] ]
{ "object": { "SMILES": "C[C@@](O)(CF)[C@H](N)C(=O)O", "gap": 7.088565805525 }, "node": null }
[ [ 0.6452, 1.2364, -0.4362 ], [ 1.4217, 0.0676, 0.2031 ], [ -0.811, 1.301, 0.0598 ], [ 0.5914, -1.2179, 0.0142 ], [ 1.3628, -2.4172, 0.5582 ], [ -1.4892, -0.0818, -0.0349 ], [ 0.6836, -3.1862, 2.0366 ], [ ...
[ 6, 6, 6, 6, 6, 6, 17, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.153700000000001, 0, 0 ], [ 0, 5.4826, 0 ], [ 0, 0, 4.316599999999999 ] ]
{ "object": { "SMILES": "O=C(Cl)[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O", "gap": 5.942966494920001 }, "node": null }
[ [ -2.3408, -0.7555, 0.1338 ], [ -1.1678, -1.4086, 0.1081 ], [ 2.5505, 0.6407, -0.1479 ], [ 2.4087, -0.7094, -0.0837 ], [ -1.0914, 1.4321, 0.0142 ], [ -2.4224, 0.7503, 0.0741 ], [ 0.0775, 0.7608, -0.0322 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 7.9867, 0, 0 ], [ 0, 5.2267, 0 ], [ 0, 0, 3.6392 ] ]
{ "object": { "SMILES": "O=C1C=CN=C2C=C[C@@H](C(=O)Cl)C=C12", "gap": 3.415028823775 }, "node": null }
[ [ -1.5816, 0.9965, 0.2284 ], [ -0.102, 1.3869, 0.4167 ], [ -1.0433, -0.1395, -0.6769 ], [ 1.417, -0.5211, -0.4595 ], [ 2.4354, -0.1427, 0.6315 ], [ 0.8116, -1.9267, -0.1083 ], [ 3.9444, 0.5701, -0.0328 ], ...
[ 6, 6, 6, 6, 6, 6, 17, 7, 8, 8, 8, 16, 1, 1, 1, 1 ]
[ [ 6.151, 0, 0 ], [ 0, 5.081099999999999, 0 ], [ 0, 0, 3.5038 ] ]
{ "object": { "SMILES": "O=C(Cl)[C@H]1C(=O)S[C@H]2CC(=O)N12", "gap": 5.62187215133 }, "node": null }
[ [ 2.1528, -1.0177, 0.7788 ], [ 3.0464, 0.144, 0.3291 ], [ 4.3122, -0.9087, -1.644 ], [ 5.6638, -0.1898, -1.5108 ], [ 3.2842, 0.147, -1.1944 ], [ 5.363, 1.2183, -2.0297 ], [ 5.5948, 1.3172, -3.5657 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 17, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.2817, 0, 0 ], [ 0, 5.6437, 0 ], [ 0, 0, 6.0847 ] ]
{ "object": { "SMILES": "CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)Cl", "gap": 6.623251121170001 }, "node": null }
[ [ 0.7894, 0.2456, 0.7711 ], [ 5.1143, 2.8087, 0.9708 ], [ 6.7635, 1.9646, -0.7324 ], [ 2.2571, 0.1788, 0.4625 ], [ 3.1771, 3.1488, -1.5454 ], [ 2.4167, 2.1984, -0.9774 ], [ 4.6811, 3.1456, -1.5007 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.0118, 0, 0 ], [ 0, 5.8925, 0 ], [ 0, 0, 4.3499 ] ]
{ "object": { "SMILES": "C/C=C1\\C=CCC(C)(C)[C@H]1C(=O)Cl", "gap": 4.955193217605 }, "node": null }
[ [ 0.6343, 1.3787, -0.311 ], [ 1.4904, 0.1924, 0.1581 ], [ -0.7899, 1.3249, 0.2619 ], [ 0.8104, -1.1553, -0.1393 ], [ -1.4585, -0.0178, -0.0751 ], [ -0.6387, -1.2554, 0.3902 ], [ -2.9086, -0.0542, 0.3562 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 9, 9, 9, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0103, 0, 0 ], [ 0, 4.9664, 0 ], [ 0, 0, 4.0403 ] ]
{ "object": { "SMILES": "O=C(F)[C@H]1CCCC[C@H]1C(F)(F)F", "gap": 7.839600032904999 }, "node": null }
[ [ 0.8782, 0.1007, 0.022 ], [ 2.9223, 0.1295, 1.4626 ], [ 2.893, -2.4969, -0.4449 ], [ 2.579, -0.6875, -2.3012 ], [ 2.5765, 0.8688, -2.3166 ], [ 2.9651, 2.6086, -0.4201 ], [ 4.5144, -0.5659, -0.8504 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1067, 0, 0 ], [ 0, 6.4666, 0 ], [ 0, 0, 5.0667 ] ]
{ "object": { "SMILES": "CC1(C)[C@@]2(C)CC[C@]1(C(=O)F)OC2=O", "gap": 6.522568996485 }, "node": null }
[ [ 1.0675, -2.4685, 1.0688 ], [ 2.5116, -2.1033, 0.8995 ], [ 6.4064, -0.0365, 0.1341 ], [ 3.2124, -1.3246, 1.7369 ], [ 5.0977, -0.4932, 0.2952 ], [ 7.2495, 0.016, 1.2349 ], [ 4.6167, -0.9075, 1.5421 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.2676, 0, 0 ], [ 0, 4.0024999999999995, 0 ], [ 0, 0, 5.6616 ] ]
{ "object": { "SMILES": "C/C=C/c1cccc(C(=O)Cl)c1O", "gap": 4.650425705045 }, "node": null }