position
listlengths
2
53
node_class
listlengths
2
53
unitcell
listlengths
3
3
labels
dict
[ [ 1.0636, -0.1246, 0.1867 ], [ 6.6835, -0.3459, -2.2431 ], [ 5.2622, -0.1661, -2.148 ], [ 7.6696, -1.9725, 0.7499 ], [ 8.9081, -1.726, 0.0256 ], [ 3.1554, -0.8561, 1.396 ], [ 2.5181, -0.4968, 0.2484 ], [ ...
[ 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 ]
[ [ 9.3917, 0, 0 ], [ 0, 3.3845, 0 ], [ 0, 0, 5.54 ] ]
{ "object": { "SMILES": "CC1=CC(=O)[C@H]2C(=C[CH]C3=N[CH]C=C32)N1", "gap": 3.306183283575 }, "node": null }
[ [ 0.9242, 0.1161, 0.1336 ], [ 2.4474, 0.0024, -0.0834 ], [ 2.9833, 1.0569, -1.0744 ], [ 2.6004, 0.7114, -2.5268 ], [ 3.0263, -0.7257, -2.8742 ], [ 2.5094, -1.7493, -1.8455 ], [ 2.9339, -1.3158, -0.5104 ], ...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.4417, 0, 0 ], [ 0, 5.0667, 0 ], [ 0, 0, 4.7524 ] ]
{ "object": { "SMILES": "C[C@H]1N[C@H](O)[C@H](O)[C@H](O)[C@@H]1O", "gap": 7.77157157028 }, "node": null }
[ [ 4.3016, -4.5368, -1.2169 ], [ 11.678, 4.4499, -0.6961 ], [ 10.5238, 5.1849, -0.4215 ], [ 11.5893, 3.07, -0.9104 ], [ 9.2891, 4.5428, -0.3622 ], [ 10.3572, 2.4292, -0.8502 ], [ 7.8593, 2.5411, -0.4965 ], ...
[ 6, 6, 6, 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 ]
[ [ 9.244499999999999, 0, 0 ], [ 0, 11.418700000000001, 0 ], [ 0, 0, 1.7962 ] ]
{ "object": { "SMILES": "Cn1ncc(C(=O)/C=C/c2ccccc2)cc1=O", "gap": 3.736123167365 }, "node": null }
[ [ -2.5895, -0.1389, 0.2791 ], [ -1.9202, 0.7512, -0.8193 ], [ -1.4315, -0.7995, 1.0674 ], [ 0.7116, -3.4738, 1.1032 ], [ 2.9696, -2.5357, 1.4124 ], [ 1.1332, -4.6702, 1.5786 ], [ 3.4057, -3.7237, 1.8931 ], ...
[ 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 ]
[ [ 7.6859, 0, 0 ], [ 0, 8.2434, 0 ], [ 0, 0, 4.2816 ] ]
{ "object": { "SMILES": "O=C1C=CC(=C2NOC=C3CCC[C@@H]32)C=C1", "gap": 3.502105255935 }, "node": null }
[ [ -1.1144, -0.6314, 0.3886 ], [ 4.8114, 0.4075, 2.0115 ], [ -1.3862, 0.6077, 1.0461 ], [ 3.8866, 1.5312, 2.5573 ], [ 0.2582, -0.6594, 0.1949 ], [ 3.9658, -0.7209, 1.4312 ], [ 3.0847, -0.1003, 0.3378 ], [ ...
[ 6, 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 ]
[ [ 7.8294, 0, 0 ], [ 0, 5.643, 0 ], [ 0, 0, 5.1452 ] ]
{ "object": { "SMILES": "O=C1C2=C[CH]N=C2[C]2NCC[C@@H]3NN[C@@H]1[C@@H]23", "gap": 3.978304494310001 }, "node": null }
[ [ 0.9141, -0.0214, -0.0153 ], [ 2.0134, -1.348, 3.2248 ], [ 2.4338, -0.1029, 0.1599 ], [ 2.9606, -1.4172, 0.8083 ], [ 3.347, 0.497, 2.0968 ], [ 3.178, -1.0108, 2.2918 ], [ 2.9486, 1.0033, 0.9968 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.5017, 0, 0 ], [ 0, 3.6472999999999995, 0 ], [ 0, 0, 5.0625 ] ]
{ "object": { "SMILES": "C[C@H]1N=C(O)[C@](C)(O)[C@@H]1O", "gap": 7.16747882217 }, "node": null }
[ [ 1.1938, -0.1566, -0.5364 ], [ -2.0871, -4.5897, -3.0343 ], [ -1.8464, -5.7862, -5.2145 ], [ -1.7649, -7.0667, -3.0399 ], [ 0.988, -6.6105, -4.3329 ], [ 2.3457, -6.564, -4.3505 ], [ 0.812, -4.5422, -3.1218 ...
[ 6, 6, 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 ]
[ [ 7.503, 0, 0 ], [ 0, 9.2117, 0 ], [ 0, 0, 5.9426000000000005 ] ]
{ "object": { "SMILES": "C/C(O)=N\\N/C=C1\\C=C(C(C)(C)C)C=CC1=O", "gap": 3.24903937497 }, "node": null }
[ [ 1.0414, 0.101, 0.0795 ], [ 5.4639, 1.1781, -0.466 ], [ 5.3883, 2.2482, 1.788 ], [ 2.0424, 4.794, -0.2567 ], [ 2.3936, 3.6473, 0.5567 ], [ 4.5137, -1.4609, 0.9423 ], [ 2.9929, -1.3019, 0.8585 ], [ 1....
[ 6, 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, 1, 1 ]
[ [ 5.9515, 0, 0 ], [ 0, 10.5583, 0 ], [ 0, 0, 5.1306 ] ]
{ "object": { "SMILES": "C[C@@H]1CCCC(C)(C)[C@@]1(O)/C=C/C=C/C(=O)O", "gap": 4.723896444679999 }, "node": null }
[ [ -1.2846, 0.1261, -1.5476 ], [ -0.4722, -1.1654, -1.4561 ], [ 1.6504, -5.3493, -1.5916 ], [ 2.6421, -1.7251, -1.8988 ], [ -1.6463, 0.6206, -0.1497 ], [ 1.7922, -1.8623, -0.6211 ], [ 2.2862, -4.1457, -0.8968 ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.9525, 0, 0 ], [ 0, 7.4868, 0 ], [ 0, 0, 4.9514 ] ]
{ "object": { "SMILES": "[NH][C]1CCN([C@@H]2CS[C@H](CO)O2)C(O)=N1", "gap": 6.005552680535 }, "node": null }
[ [ 4.1407, 1.0956, -2.3674 ], [ 4.1068, 0.2851, -1.0691 ], [ 9.1228, -4.6216, 1.279 ], [ 8.2929, -5.6952, 1.6062 ], [ 8.6143, -3.5532, 0.5345 ], [ 6.9658, -5.6985, 1.1862 ], [ 7.2919, -3.5599, 0.1029 ], [ ...
[ 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 ]
[ [ 8.341800000000001, 0, 0 ], [ 0, 8.6584, 0 ], [ 0, 0, 5.5489 ] ]
{ "object": { "SMILES": "CCC/N=C(O)\\C(C#N)=C/c1ccccc1", "gap": 4.446340317170001 }, "node": null }
[ [ 1.2644, -0.9111, -0.0976 ], [ 3.5897, -0.6754, 5.321 ], [ 3.3985, -0.1723, 1.0701 ], [ 2.7298, -0.5541, -0.0307 ], [ 3.744, -1.0507, 3.839 ], [ 3.5595, -0.6303, -1.3005 ], [ 3.3244, -2.4082, 3.4717 ], [...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.0564, 0, 0 ], [ 0, 5.3237000000000005, 0 ], [ 0, 0, 8.349400000000001 ] ]
{ "object": { "SMILES": "C/C(=C\\[P@](=O)(O)[C@@H](C)N)C(=O)O", "gap": 5.080365588835001 }, "node": null }
[ [ 1.1779, -0.8068, 2.8679 ], [ 1.1989, -1.7386, 1.683 ], [ 2.5307, -0.005, 2.4864 ], [ 6.2874, -1.9273, 3.8695 ], [ 1.4173, 0.6375, 3.2787 ], [ 2.5237, -2.2432, 1.6431 ], [ 3.2958, -1.2577, 2.4508 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 7, 7, 8, 1, 1, 1, 1, 1 ]
[ [ 6.8107999999999995, 0, 0 ], [ 0, 6.8298000000000005, 0 ], [ 0, 0, 3.3939999999999997 ] ]
{ "object": { "SMILES": "O=C1N=C2[CH][C@@H]3[C@H](Cl)[C@H]3[C]2N2[N]C=N[C]12", "gap": 1.6462887955249998 }, "node": null }
[ [ 1.0546, 0.1879, 0.344 ], [ 9.0651, -0.2947, -3.322 ], [ 8.6693, 0.5293, -2.2656 ], [ 8.1108, -0.7485, -4.2324 ], [ 7.3303, 0.8909, -2.1233 ], [ 6.771, -0.3821, -4.0846 ], [ 3.968, -1.4108, -1.9472 ], [ ...
[ 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 ]
[ [ 10.183399999999999, 0, 0 ], [ 0, 5.0686, 0 ], [ 0, 0, 6.2565 ] ]
{ "object": { "SMILES": "CN1[C@@H]2CC[C@@H](Cc3ccccc3)[C@H]1CC2", "gap": 5.673573782925 }, "node": null }
[ [ 8.4672, -7.8622, -2.2072 ], [ 7.6981, -6.6653, -1.7298 ], [ -0.1786, -2.0688, -1.8311 ], [ 0.8914, -1.838, -2.9169 ], [ -0.7309, -3.503, -1.7698 ], [ 2.2722, -2.3384, -2.5592 ], [ 0.3158, -4.6052, -2.0468 ...
[ 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 ]
[ [ 10.9454, 0, 0 ], [ 0, 7.7604, 0 ], [ 0, 0, 3.5340000000000003 ] ]
{ "object": { "SMILES": "C/C=C/OC(=O)CC1=CCCCCC1=O", "gap": 5.14295177445 }, "node": null }
[ [ 0.4416, -0.1471, 0.9273 ], [ 3.825, 1.3732, 0.0019 ], [ 2.4785, 1.249, 0.3436 ], [ 4.6113, 0.2372, -0.1768 ], [ 2.6904, -1.1447, 0.3496 ], [ 5.8084, -2.4913, -1.1247 ], [ 1.8924, -0.0116, 0.5267 ], [ ...
[ 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 ]
[ [ 7.2554, 0, 0 ], [ 0, 6.3429, 0 ], [ 0, 0, 5.8769 ] ]
{ "object": { "SMILES": "Cc1cccc(/C(O)=C\\C(=O)C(=O)O)c1", "gap": 4.606887488965 }, "node": null }
[ [ 0.8332, 0.7075, 0.2397 ], [ 4.2283, -2.5448, -1.5973 ], [ 3.311, 1.2317, 0.3035 ], [ 4.6387, 0.8784, 0.0668 ], [ 2.6114, -0.8639, -0.6404 ], [ 7.3072, -0.0123, -1.4244 ], [ 2.2758, 0.3593, -0.0407 ], [ ...
[ 6, 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 ]
[ [ 8.1884, 0, 0 ], [ 0, 5.7955000000000005, 0 ], [ 0, 0, 4.7553 ] ]
{ "object": { "SMILES": "Cc1ccc(/C(O)=C\\C(=O)C(=O)O)c(C)c1", "gap": 4.789203768799999 }, "node": null }
[ [ 1.1585, 0.8468, -1.0236 ], [ 5.6582, -0.6324, 1.0748 ], [ 2.6544, -2.4576, 1.3727 ], [ 3.4672, 1.7883, -0.4258 ], [ 2.561, 0.7825, -0.5022 ], [ 4.478, 0.0514, 0.4773 ], [ 2.6816, -1.7115, 0.2345 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.1208, 0, 0 ], [ 0, 6.347300000000001, 0 ], [ 0, 0, 5.8292 ] ]
{ "object": { "SMILES": "Cc1coc(C)c1/C(O)=C\\C(=O)C(=O)O", "gap": 4.541580164845 }, "node": null }
[ [ 0.0211, -0.4439, 0.7164 ], [ 3.8388, 0.672, 3.4749 ], [ 2.5768, -0.548, 0.1622 ], [ 5.7878, -0.6772, -0.5279 ], [ 1.4873, -0.3151, 0.9317 ], [ 3.2417, 0.1973, 2.193 ], [ 3.7347, -0.2206, 0.9637 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.1205, 0, 0 ], [ 0, 3.6327, 0 ], [ 0, 0, 8.7067 ] ]
{ "object": { "SMILES": "Cc1cc(/C(O)=C\\C(=O)C(=O)O)c(C)o1", "gap": 3.730680890355 }, "node": null }
[ [ 4.5761, -2.0001, 1.9549 ], [ 5.8127, -3.6688, -5.732 ], [ 4.2309, -0.8449, 1.0095 ], [ 6.397, -2.366, -5.1729 ], [ 4.7431, -1.0597, -0.4206 ], [ 4.4013, 0.095, -1.3697 ], [ 6.7042, -2.4057, -3.661 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.282399999999999, 0, 0 ], [ 0, 6.594099999999999, 0 ], [ 0, 0, 9.7608 ] ]
{ "object": { "SMILES": "CCCC[C@H](/N=C(/O)[C@H](N)CC)B(O)O", "gap": 6.957951157285001 }, "node": null }
[ [ 4.381, -2.8733, -0.6725 ], [ 6.2561, 2.9045, -4.812 ], [ 4.117, -1.4502, -0.1698 ], [ 4.6395, -0.3658, -1.1211 ], [ 4.3832, 1.0596, -0.6179 ], [ 6.5337, 1.5957, -4.0591 ], [ 4.9126, 2.1775, -1.5533 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.094899999999999, 0, 0 ], [ 0, 8.007, 0 ], [ 0, 0, 6.6370000000000005 ] ]
{ "object": { "SMILES": "CCCC[C@H](/N=C(/O)[C@@H](C)N)B(O)O", "gap": 6.968835711305 }, "node": null }
[ [ -4.093, 1.4395, -2.1446 ], [ 0.2774, -1.0438, -5.746 ], [ -4.848, 0.1594, -1.696 ], [ -2.8738, 0.9702, -1.3067 ], [ -0.2379, -2.3327, -6.4069 ], [ -0.4747, -1.01, -4.4106 ], [ -1.6763, -1.9553, -1.8777 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.3607, 0, 0 ], [ 0, 7.765000000000001, 0 ], [ 0, 0, 6.966399999999999 ] ]
{ "object": { "SMILES": "O=C(CNC1CCC1)N1CCC[C@H]1B(O)O", "gap": 6.759308046419999 }, "node": null }
[ [ -0.5218, -3.1566, -2.0684 ], [ 0.4101, -2.1179, -1.4252 ], [ -1.8157, -3.3026, -1.252 ], [ 0.6258, -2.4135, 0.0713 ], [ -1.4822, -3.5567, 0.2305 ], [ -2.5837, -1.4545, 1.9082 ], [ -3.1689, -0.2123, 2.6128 ...
[ 6, 6, 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, 1, 1, 1, 1, 1, 1 ]
[ [ 6.5164, 0, 0 ], [ 0, 6.1888, 0 ], [ 0, 0, 7.1248000000000005 ] ]
{ "object": { "SMILES": "N[C@H](C[C@H](N)C(=O)O)N1CCCCC1", "gap": 5.630035566845 }, "node": null }
[ [ 4.5235, -0.4942, -1.6449 ], [ 4.9476, -1.9354, -1.3436 ], [ 4.6917, -2.3327, 0.1175 ], [ 5.0553, -3.7831, 0.4841 ], [ 7.0495, -7.0767, -1.1995 ], [ 6.9653, -8.531, -0.6969 ], [ 6.5519, -4.0664, 0.7214 ], ...
[ 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, 1, 1, 1, 1, 1, 1 ]
[ [ 6.794499999999999, 0, 0 ], [ 0, 9.5727, 0 ], [ 0, 0, 4.1901 ] ]
{ "object": { "SMILES": "CCCCC/N=C(/O)[C@H](N)CCN", "gap": 6.925297495225 }, "node": null }
[ [ -0.3111, -1.2949, -0.68 ], [ 1.0308, -1.1625, 0.0587 ], [ -1.8064, 4.2319, 0.4382 ], [ -3.1572, 4.85, 0.0708 ], [ -1.1072, -0.0612, -0.2185 ], [ -1.5494, 2.8756, -0.2294 ], [ 1.301, 0.3594, 0.0204 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.9874, 0, 0 ], [ 0, 8.806799999999999, 0 ], [ 0, 0, 4.108499999999999 ] ]
{ "object": { "SMILES": "NCC[C@@H](N)C(=O)N1CCC[C@H]1B(O)O", "gap": 6.658625921735 }, "node": null }
[ [ 1.0395, 1.289, -0.304 ], [ 1.6532, -0.0665, 0.0783 ], [ -0.3347, 1.4816, 0.3542 ], [ -2.9213, 0.9436, 4.9786 ], [ 0.7039, -1.2314, -0.2469 ], [ -1.2824, 0.3138, 0.0307 ], [ -3.6571, -0.1157, 4.1083 ], [...
[ 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 ]
[ [ 7.103400000000001, 0, 0 ], [ 0, 5.8052, 0 ], [ 0, 0, 7.4365 ] ]
{ "object": { "SMILES": "N[C@H](C(=O)N1CCC1)C1CCCCC1", "gap": 6.653183644725 }, "node": null }
[ [ 1.7777, 0.7396, -0.582 ], [ 1.8322, 1.8204, 0.5179 ], [ 2.6269, -0.4608, -0.2161 ], [ 2.2931, -1.4818, 0.4869 ], [ 3.9567, -0.3568, -0.5957 ], [ 4.7168, -1.5251, -0.3683 ], [ 1.0618, 4.2538, 1.3872 ], [...
[ 6, 6, 6, 7, 7, 8, 8, 8, 8, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.4129000000000005, 0, 0 ], [ 0, 6.6532, 0 ], [ 0, 0, 3.4013 ] ]
{ "object": { "SMILES": "N=C(CCP(=O)(O)O)NO", "gap": 6.245012868975 }, "node": null }
[ [ 1.8441, -0.0107, -2.4644 ], [ 0.7917, 4.9906, -0.9107 ], [ 2.7844, 1.0715, -0.3448 ], [ 2.309, 2.5131, -0.573 ], [ 1.931, -0.0785, -0.9303 ], [ 0.421, 3.9999, 0.1775 ], [ 0.5187, -0.2018, -0.282 ], [ ...
[ 6, 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, 1, 1, 1, 1 ]
[ [ 4.7972, 0, 0 ], [ 0, 8.4718, 0 ], [ 0, 0, 4.4670000000000005 ] ]
{ "object": { "SMILES": "CC(=N)NCC[C@H](C)[C@H](N)C(=O)O", "gap": 5.774255907610001 }, "node": null }
[ [ 4.4189, -2.4895, 0.3458 ], [ 4.0312, -1.0617, 0.5646 ], [ 7.0126, 4.3657, 1.1642 ], [ 5.6259, 4.3115, 1.8161 ], [ 5.6276, 4.3328, 3.3531 ], [ 5.9977, 2.959, 3.9517 ], [ 5.1275, 1.8652, 3.3126 ], [ 5...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.6253, 0, 0 ], [ 0, 8.472999999999999, 0 ], [ 0, 0, 6.2582 ] ]
{ "object": { "SMILES": "C/C=N/O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O", "gap": 6.4246080103050005 }, "node": null }
[ [ 1.6194, -0.371, 0.5476 ], [ 1.812, 1.999, 1.5884 ], [ 2.8617, 1.6774, 2.3724 ], [ 4.9785, 4.1962, 5.1139 ], [ 5.3469, 2.8633, 4.9409 ], [ 3.2155, 3.9058, 3.4921 ], [ 1.1318, 1.0669, 0.6634 ], [ 3.56...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.000100000000001, 0, 0 ], [ 0, 7.3681, 0 ], [ 0, 0, 5.9945 ] ]
{ "object": { "SMILES": "CC(=O)/C=C/c1cc(O)ccc1O", "gap": 3.93476627823 }, "node": null }
[ [ 2.0616, -0.2151, 1.1693 ], [ 4.6141, -4.5986, -6.6185 ], [ 4.4837, -4.9466, -4.1571 ], [ 2.3721, -4.6539, -5.5328 ], [ 4.5566, -0.4157, -5.8292 ], [ 3.9568, 0.1431, -4.7143 ], [ 4.5277, -1.803, -6.0045 ],...
[ 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 ]
[ [ 4.1865000000000006, 0, 0 ], [ 0, 7.5098, 0 ], [ 0, 0, 9.3869 ] ]
{ "object": { "SMILES": "CC(=O)/C=C/c1cccc(C(C)(C)C)c1O", "gap": 4.182389882185 }, "node": null }
[ [ 0.6552, -0.5807, 0.205 ], [ 7.8014, -3.7411, 1.9719 ], [ 6.8186, -3.7306, 4.2966 ], [ 7.6705, -5.8578, 3.2949 ], [ 2.9064, -1.3841, 1.2192 ], [ 2.6054, -2.6947, 1.1053 ], [ 5.0116, -6.0585, 2.1783 ], [ ...
[ 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 ]
[ [ 8.7873, 0, 0 ], [ 0, 8.1326, 0 ], [ 0, 0, 5.7257 ] ]
{ "object": { "SMILES": "CC(=O)/C=C/c1cc(C(C)(C)C)ccc1O", "gap": 4.22864923677 }, "node": null }
[ [ 1.0566, -0.2632, 0.1455 ], [ 6.3779, -0.7354, 2.09 ], [ 6.0543, -1.7215, 0.9584 ], [ 7.0303, -1.7016, -0.2288 ], [ 6.7897, -0.4967, -1.1663 ], [ 5.2985, -0.413, -1.5455 ], [ 4.4595, -0.3824, -0.2659 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.719, 0, 0 ], [ 0, 3.4432, 0 ], [ 0, 0, 5.6387 ] ]
{ "object": { "SMILES": "C=NO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O", "gap": 6.171542129340001 }, "node": null }
[ [ 0.9911, -0.5006, 1.8556 ], [ 2.4463, -0.836, 2.0432 ], [ 3.3971, -0.4356, 0.9028 ], [ 4.8295, -0.948, 0.9513 ], [ 4.8562, -2.4971, 0.8381 ], [ 2.9093, -1.3867, 3.0244 ], [ 3.0207, 0.27, -0.0151 ], [ ...
[ 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.9552, 0, 0 ], [ 0, 4.3389, 0 ], [ 0, 0, 3.7545 ] ]
{ "object": { "SMILES": "CC(=O)C(=O)[C@H](O)C(O)O", "gap": 4.42457120913 }, "node": null }
[ [ -1.6863, -0.4713, 0.2971 ], [ -0.988, 0.7362, 0.2196 ], [ -0.9884, -1.68, 0.228 ], [ 0.3938, 0.7257, 0.0715 ], [ 0.3954, -1.698, 0.0803 ], [ 7.7692, -0.797, -0.7426 ], [ 7.1203, -2.0356, -0.6678 ], [ ...
[ 6, 6, 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 ]
[ [ 11.617099999999999, 0, 0 ], [ 0, 5.2368, 0 ], [ 0, 0, 1.2737 ] ]
{ "object": { "SMILES": "O=C1Oc2ccc(O)cc2/C1=C/c1ccccc1", "gap": 3.387817438725001 }, "node": null }
[ [ 1.7562, 1.4533, -0.2548 ], [ 2.2962, 0.1637, -0.1732 ], [ 0.3746, 1.6567, -0.2023 ], [ 1.4695, -0.9582, -0.0374 ], [ -4.8331, 2.766, -0.0438 ], [ -5.1731, 0.3836, 0.1928 ], [ -6.2023, 2.9807, 0.0043 ], ...
[ 6, 6, 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 ]
[ [ 12.026399999999999, 0, 0 ], [ 0, 5.9549, 0 ], [ 0, 0, 0.7117 ] ]
{ "object": { "SMILES": "O=C1Oc2ccccc2/C1=C/c1ccc(O)cc1", "gap": 3.4667304553700005 }, "node": null }
[ [ 1.7608, 1.4433, -0.2823 ], [ 2.3005, 0.1556, -0.1717 ], [ 0.3797, 1.6483, -0.23 ], [ 1.4748, -0.963, -0.0066 ], [ -4.8275, 2.7614, -0.0752 ], [ -5.1612, 0.3791, 0.2181 ], [ -6.1977, 2.9791, -0.0252 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 9, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 11.7413, 0, 0 ], [ 0, 5.9399999999999995, 0 ], [ 0, 0, 0.812 ] ]
{ "object": { "SMILES": "O=C1Oc2ccccc2/C1=C/c1ccc(F)cc1", "gap": 3.5402011950050003 }, "node": null }
[ [ 2.823, 1.5295, 2.0063 ], [ 3.4713, -0.3825, 3.5441 ], [ 3.2027, -4.2753, -5.7283 ], [ 4.5073, -4.589, -5.3396 ], [ 2.6307, -3.0736, -5.3111 ], [ 5.2297, -3.7071, -4.5363 ], [ 3.3575, -2.1944, -4.5058 ], ...
[ 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 ]
[ [ 4.8587, 0, 0 ], [ 0, 7.7581, 0 ], [ 0, 0, 10.729299999999999 ] ]
{ "object": { "SMILES": "CC(C)/C=C1/C[C@@H](Cc2ccccc2)OC1=O", "gap": 5.668131505915 }, "node": null }
[ [ 8.9907, 1.0784, -1.3095 ], [ 6.5884, 1.7943, -1.0397 ], [ 6.1139, -3.7382, 2.7553 ], [ 6.4297, -3.8839, 1.4074 ], [ 4.9079, -3.1208, 3.0932 ], [ 7.1778, -0.5535, -1.9365 ], [ 4.3492, -2.8042, 0.899 ], [...
[ 6, 6, 6, 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, 1, 1 ]
[ [ 6.0931, 0, 0 ], [ 0, 8.0442, 0 ], [ 0, 0, 8.4328 ] ]
{ "object": { "SMILES": "CC(C)C[C@@H](CS)/N=C(/O)c1cccnc1", "gap": 4.617772042985 }, "node": null }
[ [ 0.3781, -0.5398, -0.2327 ], [ 2.4405, -0.8917, 1.1696 ], [ 4.6598, -4.3809, -2.5141 ], [ 4.5801, -2.9934, -2.4194 ], [ 5.2101, -5.0975, -1.4502 ], [ 5.5974, -3.1917, -0.2539 ], [ 2.149, 0.3256, -2.5376 ],...
[ 6, 6, 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 ]
[ [ 7.1033, 0, 0 ], [ 0, 7.5747, 0 ], [ 0, 0, 6.185499999999999 ] ]
{ "object": { "SMILES": "CC(C)[C@@H](CS)/N=C(/O)c1cccnc1", "gap": 5.1837688520250005 }, "node": null }
[ [ 3.6826, 2.6477, 0.6469 ], [ 7.7369, -6.7339, -3.8969 ], [ 6.3479, -5.6259, -5.6888 ], [ 8.0005, 1.588, -0.6828 ], [ 4.8462, 2.1784, -0.2313 ], [ 5.702, 1.0956, 0.4562 ], [ 8.9597, -3.9003, -3.5935 ], [ ...
[ 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, 1, 1 ]
[ [ 6.9041999999999994, 0, 0 ], [ 0, 11.0933, 0 ], [ 0, 0, 8 ] ]
{ "object": { "SMILES": "CCC/C(C)=N/OC[C@H](O)CNC(C)C", "gap": 5.983783572495 }, "node": null }
[ [ 6.5064, 8.9911, 4.5782 ], [ 6.3594, 4.3534, 4.3002 ], [ 10.4022, 0.4973, -2.1877 ], [ 8.2538, -0.7604, -2.4518 ], [ 8.7525, 1.1782, -3.9781 ], [ 6.1013, 7.5893, 4.1126 ], [ 7.3196, 6.72, 3.7403 ], [ ...
[ 6, 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, 1, 1, 1, 1 ]
[ [ 5.5858, 0, 0 ], [ 0, 11.0575, 0 ], [ 0, 0, 10.1798 ] ]
{ "object": { "SMILES": "CCC/C(C)=N/OC[C@H](O)CNC(C)(C)C", "gap": 5.793303877145 }, "node": null }
[ [ 8.995, -1.4604, -2.3891 ], [ 5.7517, -1.2978, -0.1187 ], [ 6.2616, -1.4572, -8.1502 ], [ 4.6425, 0.4355, -8.4227 ], [ 6.5608, 0.6596, -6.8061 ], [ 8.1057, -1.1088, -1.196 ], [ 5.2009, -1.5431, -5.2217 ], ...
[ 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, 1, 1 ]
[ [ 6.6452, 0, 0 ], [ 0, 5.4536999999999995, 0 ], [ 0, 0, 9.829699999999999 ] ]
{ "object": { "SMILES": "CC/C(C)=N/OC[C@H](O)CNC(C)(C)C", "gap": 6.604203151635 }, "node": null }
[ [ 0.8451, 1.9728, -1.6846 ], [ 7.8857, 3.1356, -5.1544 ], [ 9.2374, 1.3461, -6.3376 ], [ 3.742, 0.8345, -0.8226 ], [ 1.2897, 0.4999, -1.6645 ], [ 5.5451, 1.1371, -5.4432 ], [ 4.8835, -1.0395, -4.2494 ], [...
[ 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 ]
[ [ 10.127099999999999, 0, 0 ], [ 0, 5.87, 0 ], [ 0, 0, 7.1190999999999995 ] ]
{ "object": { "SMILES": "CC/C(C)=N/OC[C@H](O)CNC(C)C", "gap": 6.348416132165 }, "node": null }
[ [ -2.2924, -0.3038, -1.4373 ], [ -0.5817, -1.6385, -0.2189 ], [ 0.0167, 0.5342, -1.0873 ], [ -0.9449, -0.4328, -0.9339 ], [ -3.1889, -1.3024, -1.2284 ], [ -1.4712, -2.6464, -0.0023 ], [ -2.8437, -2.5394, -0.4...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3179, 0, 0 ], [ 0, 8.6838, 0 ], [ 0, 0, 3.7542 ] ]
{ "object": { "SMILES": "N=C(NO)NNC=C1C=C(O)C(=O)C(O)=C1", "gap": 3.2735296215150003 }, "node": null }
[ [ 2.8468, -2.3283, 0.5646 ], [ 3.4908, 1.4095, 0.4238 ], [ 4.7214, 1.6849, 1.2799 ], [ 7.1024, 1.4023, 1.2699 ], [ 2.8065, -0.8816, 1.0201 ], [ 8.2768, 1.1061, 0.3265 ], [ 8.4225, 2.1495, -0.8101 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.309700000000001, 0, 0 ], [ 0, 5.7341999999999995, 0 ], [ 0, 0, 4.0911 ] ]
{ "object": { "SMILES": "CC(=N)NCCOC[C@H](N)C(=O)O", "gap": 6.718490968845 }, "node": null }
[ [ 7.6042, -1.7972, 1.6876 ], [ 5.3278, -0.6881, -2.3046 ], [ 5.7677, 0.1065, -1.0608 ], [ 6.4452, -1.5567, -2.8868 ], [ 5.7159, -1.2933, -5.6187 ], [ 7.4642, -0.976, 0.4171 ], [ 5.4016, -1.9566, -6.964 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9278, 0, 0 ], [ 0, 4.5065, 0 ], [ 0, 0, 11.8102 ] ]
{ "object": { "SMILES": "CC(=N)NCCCSC[C@H](N)C(=O)O", "gap": 6.255897422995 }, "node": null }
[ [ 3.2944, -2.8356, -1.1197 ], [ 4.8232, -0.8198, 1.5129 ], [ 5.4017, -1.1471, 0.1212 ], [ 5.7338, -1.265, 2.6613 ], [ 4.2084, -1.6894, 4.4558 ], [ 4.5202, -3.4382, -0.4596 ], [ 3.8891, -1.1675, 5.8544 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9681, 0, 0 ], [ 0, 5.4975, 0 ], [ 0, 0, 10.0714 ] ]
{ "object": { "SMILES": "CC(=N)NCCCOC[C@H](N)C(=O)O", "gap": 6.351137270670001 }, "node": null }
[ [ 0.6577, 0.0913, 0.0528 ], [ 3.1336, -2.5975, 2.7833 ], [ 2.4709, 2.5523, 0.1825 ], [ 2.7254, -1.307, 0.6238 ], [ 4.6826, 0.0498, 2.9259 ], [ 2.1895, -0.0126, -0.018 ], [ 2.5735, -1.314, 2.1551 ], [ ...
[ 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 ]
[ [ 4.991300000000001, 0, 0 ], [ 0, 6.7966999999999995, 0 ], [ 0, 0, 5.618399999999999 ] ]
{ "object": { "SMILES": "C[C@@H]1C[C@@H](C)[C@@](O)(CO)O[C@@H]1C", "gap": 8.62600906085 }, "node": null }
[ [ 18.1404, -2.7034, -0.9348 ], [ 16.4229, -0.9741, -1.6251 ], [ 15.1039, -0.5119, -1.751 ], [ 8.8594, -3.0397, 0.7226 ], [ 9.7305, -2.1341, 0.2646 ], [ 15.6544, -3.027, -0.6018 ], [ 12.5644, -1.0704, -1.3113 ...
[ 6, 6, 6, 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 ]
[ [ 10.877399999999998, 0, 0 ], [ 0, 6.2013, 0 ], [ 0, 0, 3.6872 ] ]
{ "object": { "SMILES": "Cc1ccc2c(c1)C1=C(C2)N2C=CN[C@@H]2C(O)=N1", "gap": 4.005515879359999 }, "node": null }
[ [ 0.733, 0.3997, 0.4358 ], [ 0.9478, -0.9206, 0.3185 ], [ -1.5897, 0.2367, -0.3317 ], [ -0.6675, 2.5125, 0.18 ], [ -0.5433, 1.01, 0.0669 ], [ -0.1024, -1.8186, -0.261 ], [ -1.4779, -1.198, -0.4128 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.0637, 0, 0 ], [ 0, 8.2543, 0 ], [ 0, 0, 2.4878 ] ]
{ "object": { "SMILES": "NCC1=CC2=NC(=O)OC(=O)[C@@H]2C=C1", "gap": 4.005515879360001 }, "node": null }
[ [ 3.1334, -1.4241, -0.6062 ], [ 0.683, 6.1322, -4.1951 ], [ 1.5262, 6.5548, -3.1377 ], [ 0.3935, 4.7962, -4.363 ], [ 2.0626, 5.6328, -2.2679 ], [ 0.6656, 2.4322, -3.6219 ], [ 1.207, 1.5154, -2.7556 ], [ ...
[ 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 ]
[ [ 4.417, 0, 0 ], [ 0, 9.9026, 0 ], [ 0, 0, 7.0848 ] ]
{ "object": { "SMILES": "CO/C(=N/O)c1ccc2ccccc2c1", "gap": 4.508926502785 }, "node": null }
[ [ 0.1252, -1.1197, -0.1439 ], [ 0.9039, 2.7063, 2.887 ], [ 2.0491, -0.5019, 1.407 ], [ 4.7146, 0.1436, -1.0977 ], [ 1.6312, -0.8442, -0.0602 ], [ 3.8073, -0.6542, -2.0667 ], [ 4.9769, 1.5406, -1.6472 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.1258, 0, 0 ], [ 0, 6.2927, 0 ], [ 0, 0, 7.6948 ] ]
{ "object": { "SMILES": "COC(=O)C[C@H](C)/N=C(/O)[C@H](N)CC(=O)O", "gap": 5.9484087719300005 }, "node": null }
[ [ 1.7435, 0.9577, -1.379 ], [ 4.2668, -1.3286, -0.2659 ], [ 2.1458, 0.1772, -0.134 ], [ 3.5384, -3.1091, -1.2865 ], [ 2.4087, -2.1153, -1.1881 ], [ 3.5127, -3.7163, -2.6929 ], [ 1.2401, -3.3189, -2.5967 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8349, 0, 0 ], [ 0, 5.9293000000000005, 0 ], [ 0, 0, 4.3264 ] ]
{ "object": { "SMILES": "C[C@H](O)N1C=N[C@H]2[C]1N=C(F)[N]C2=S", "gap": 3.202780020385 }, "node": null }
[ [ 0.5335, -0.8246, 0.4781 ], [ -0.8047, -1.5447, 0.7591 ], [ 1.3341, -1.4403, -0.6789 ], [ -2.5575, 0.3261, 0.6621 ], [ -4.2368, 2.1098, 0.4059 ], [ -2.0386, -0.9811, 0.0252 ], [ 2.4734, -3.5554, -1.2018 ],...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.8838, 0, 0 ], [ 0, 8.5218, 0 ], [ 0, 0, 4.6882 ] ]
{ "object": { "SMILES": "N=C(NCCC[C@H](N)CNCN)N[N+](=O)[O-]", "gap": 4.742944414215 }, "node": null }
[ [ 0.8482, -0.1401, 0.5667 ], [ 4.0483, 5.6124, 2.3262 ], [ 3.4186, -1.4983, 1.5429 ], [ 3.8227, -0.2464, 2.2706 ], [ 3, -1.192, 0.0902 ], [ 2.8908, 1.1849, 0.4356 ], [ 3.5871, 0.984, 1.7786 ], [ 4.024...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.4264, 0, 0 ], [ 0, 8.5603, 0 ], [ 0, 0, 4.1852 ] ]
{ "object": { "SMILES": "CO/N=C(\\F)C1=CCCN(C)C1", "gap": 4.824578569365 }, "node": null }
[ [ 2.3982, 2.2837, -3.1716 ], [ 2.4879, 1.4236, -4.2668 ], [ 2.6101, 1.7902, -1.882 ], [ 2.8005, 0.0761, -4.0784 ], [ 2.8975, 0.4399, -1.6826 ], [ 3.0041, -0.4198, -2.7851 ], [ 4.9633, -2.1632, -1.6719 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.8665, 0, 0 ], [ 0, 10.1121, 0 ], [ 0, 0, 6.7527 ] ]
{ "object": { "SMILES": "N[C@@H]1N[C@@H](N)N=C(O)[C@@H]1Sc1ccccc1", "gap": 5.249076176145 }, "node": null }
[ [ 1.1193, -0.0089, 0.0862 ], [ 5.5974, -2.0531, 0.0141 ], [ 6.6, -0.1407, -0.1433 ], [ 5.2625, 0.133, -0.2074 ], [ 7.7541, 0.8255, -0.1589 ], [ 3.2071, -1.2472, -0.1292 ], [ 6.7859, -1.5123, -0.0041 ], [ ...
[ 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.231499999999999, 0, 0 ], [ 0, 5.1709, 0 ], [ 0, 0, 2.6411 ] ]
{ "object": { "SMILES": "CN1NNc2c(C(O)O)ncn2C1=O", "gap": 4.82185743086 }, "node": null }
[ [ -5.622, -0.9827, -3.5446 ], [ -4.4746, -1.1944, -2.786 ], [ -4.2824, -6.491, 1.8307 ], [ -6.3141, -2.0947, -4.0296 ], [ -4.9135, -5.2005, 2.3912 ], [ -4.8236, -3.542, -3.0755 ], [ -2.8062, -2.8056, -1.7395 ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.223800000000001, 0, 0 ], [ 0, 8.1855, 0 ], [ 0, 0, 8.1115 ] ]
{ "object": { "SMILES": "OC1=N[C@H](SCc2cccnc2)NCC1", "gap": 5.485815226080001 }, "node": null }
[ [ 0.0454, -0.6051, -1.0038 ], [ -0.0196, 0.8715, -1.4333 ], [ -0.4022, -0.854, 0.4321 ], [ 0.5483, 0.947, -2.8685 ], [ -1.4025, 1.3713, -1.4338 ], [ -1.141, -0.1247, 1.0529 ], [ 0.0429, -1.9996, 0.9987 ], ...
[ 6, 6, 6, 6, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.6024000000000003, 0, 0 ], [ 0, 4.8559, 0 ], [ 0, 0, 4.8589 ] ]
{ "object": { "SMILES": "N[C@@H](CC(=O)O)C(=O)O", "gap": 6.69944299931 }, "node": null }
[ [ 3.6714, 0.4749, 0.3471 ], [ -1.8708, 1.3866, -1.6753 ], [ 0.5475, 1.0735, -3.2793 ], [ 2.2341, 0.84, -0.0391 ], [ -0.6374, 0.6896, -1.1237 ], [ 1.783, 0.1358, -1.3382 ], [ 1.7962, -1.4004, -1.225 ], [ ...
[ 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 ]
[ [ 6.9785, 0, 0 ], [ 0, 4.5693, 0 ], [ 0, 0, 5.155 ] ]
{ "object": { "SMILES": "CC[C@@H](C(=N)O)N(C)C(C)=O", "gap": 6.538895827515001 }, "node": null }
[ [ 3.4824, -0.7484, -0.3033 ], [ 5.9862, -0.8607, -0.4983 ], [ 2.8177, 2.3742, -1.8616 ], [ 4.836, -0.145, -0.5543 ], [ 4.2532, 2.2297, -1.4758 ], [ 2.1106, 3.6231, -1.2856 ], [ 7.3168, -0.3432, -0.8988 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.2844999999999995, 0, 0 ], [ 0, 6.6988, 0 ], [ 0, 0, 3.4093999999999998 ] ]
{ "object": { "SMILES": "CC1=CC(=O)O[C@H]2[N]N=C(CC(=O)O)[C]12", "gap": 3.817757322515 }, "node": null }
[ [ -1.3685, 0.0447, 0.0068 ], [ -1.2597, -2.3958, -0.3269 ], [ -0.7846, 1.2967, 0.1934 ], [ -0.705, -3.614, -0.4728 ], [ 0.8141, -0.9733, -0.1015 ], [ -0.5884, -1.1149, -0.136 ], [ 0.6021, 1.4165, 0.2522 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.0918, 0, 0 ], [ 0, 9.3089, 0 ], [ 0, 0, 1.3531 ] ]
{ "object": { "SMILES": "O=C(O)/C=C/c1ccc(O)c(OO)c1", "gap": 4.3973598240800005 }, "node": null }
[ [ 2.1568, -2.1511, -0.5812 ], [ 4.9893, -0.415, 0.813 ], [ 6.4598, -0.1664, 1.1913 ], [ 2.5225, 0.3266, 0.7772 ], [ 1.5456, 1.3394, 1.4105 ], [ 4.3623, 1.9848, 0.5426 ], [ 3.9733, 0.6625, 1.2428 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.2176, 0, 0 ], [ 0, 6.7561, 0 ], [ 0, 0, 4.2582 ] ]
{ "object": { "SMILES": "CS[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O", "gap": 6.14433074429 }, "node": null }
[ [ -1.6323, -1.0132, -0.441 ], [ -0.3542, -1.5177, -0.2443 ], [ -1.8354, 0.3673, -0.4167 ], [ 2.0878, -1.0351, 0.1596 ], [ 0.7012, -0.6116, -0.0392 ], [ -0.7344, 1.1991, -0.1898 ], [ -0.8855, 2.6955, -0.1284 ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.475999999999999, 0, 0 ], [ 0, 11.027000000000001, 0 ], [ 0, 0, 1.6173 ] ]
{ "object": { "SMILES": "N=C(N)N/N=C/c1cccc(C(=N)NN)n1", "gap": 4.138851666104999 }, "node": null }
[ [ 1.0698, 1.0412, 0.5566 ], [ -0.3292, 1.2721, -0.0098 ], [ -2.1909, -3.0309, 0.3089 ], [ 0.5159, -1.1702, 1.2325 ], [ -2.2837, -4.5106, 0.6345 ], [ -0.3066, -1.4304, 0.2046 ], [ -1.6705, -5.2668, -0.5285 ]...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 8, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.3873999999999995, 0, 0 ], [ 0, 8.5996, 0 ], [ 0, 0, 3.1019 ] ]
{ "object": { "SMILES": "O=C1N=C(O)[C@H](F)CN1C1=COCCS1", "gap": 4.503484225775001 }, "node": null }
[ [ -1.1749, 1.193, -0.7884 ], [ 0.2297, 0.5957, -0.8266 ], [ 4.1834, 2.1559, 2.7578 ], [ 3.6179, 0.7666, 3.0367 ], [ 2.9527, 2.2512, 0.2777 ], [ -1.8417, 0.6744, 0.4638 ], [ 2.3705, 0.8287, 0.3902 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 16, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.671800000000001, 0, 0 ], [ 0, 3.7155, 0 ], [ 0, 0, 5.3992 ] ]
{ "object": { "SMILES": "O=C1N=C(O)CCN1[C@H]1CSCCS1", "gap": 5.08308672734 }, "node": null }
[ [ 2.7394, 0.4233, 1.337 ], [ 0.3388, 0.0345, -5.164 ], [ 0.2063, -0.8823, -3.9175 ], [ 1.8722, 0.1928, -5.4294 ], [ 2.0616, 0.1653, -0.0081 ], [ 1.4337, -0.4898, -3.0741 ], [ 2.4928, -0.2952, -4.1536 ], [...
[ 6, 6, 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 ]
[ [ 6.83, 0, 0 ], [ 0, 3.8516, 0 ], [ 0, 0, 8.307500000000001 ] ]
{ "object": { "SMILES": "C[C@H](O)[C@@H]1C(=O)N2[C](C(=O)O)[C]3CCC[C@H]3[C@H]12", "gap": 5.04499078827 }, "node": null }
[ [ -0.1829, 0.8767, 0.1185 ], [ 1.8389, -0.9007, -0.1464 ], [ -1.537, -0.8623, -1.3382 ], [ 5.887, -2.2251, -0.8557 ], [ 3.3049, 1.1823, -0.067 ], [ 0.6491, -0.3242, -0.0527 ], [ -0.8073, -0.5171, -0.0491 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.5482, 0, 0 ], [ 0, 5.1225, 0 ], [ 0, 0, 3.2625 ] ]
{ "object": { "SMILES": "O=C1[N]C=N[C]2[C@@H]1N=CN2/C=C1\\C[C@H]1CO", "gap": 4.14157280461 }, "node": null }
[ [ 0.9481, 1.0087, -1.2769 ], [ 1.7798, -0.1054, -0.6524 ], [ -1.3497, -1.7078, 2.8221 ], [ -1.0541, 0.6544, -0.0642 ], [ -1.6988, -1.2014, 4.2086 ], [ -0.6986, -0.6721, 0.6527 ], [ -0.4162, -0.7029, 4.8404 ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 8, 8, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.9288, 0, 0 ], [ 0, 4.4603, 0 ], [ 0, 0, 8.6416 ] ]
{ "object": { "SMILES": "O=C1N=C(O)[C@H](F)CN1[C@H]1COCCS1", "gap": 5.009615987705 }, "node": null }
[ [ 1.1406, 0.0541, 0.1419 ], [ 0.0875, 0.3867, 1.2252 ], [ 3.5348, 0.0191, -0.6382 ], [ 2.6146, 0.1203, 0.5923 ], [ 0.2277, -0.4035, 2.5234 ], [ 2.8378, 1.3076, 1.4359 ], [ -0.5205, -1.3552, 2.921 ], [ ...
[ 6, 6, 6, 6, 6, 7, 7, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.781700000000001, 0, 0 ], [ 0, 3.6825, 0 ], [ 0, 0, 4.6547 ] ]
{ "object": { "SMILES": "N=C(O)CC[C@H](N)CS", "gap": 6.7565869079150005 }, "node": null }
[ [ 4.0346, 3.0336, -0.1461 ], [ 3.7018, 1.9183, -0.468 ], [ 3.324, 0.5673, -0.8858 ], [ 4.2573, -0.0201, -1.9679 ], [ 10.6275, -1.275, -1.3337 ], [ 5.705, -0.1828, -1.4901 ], [ 9.7017, -2.3587, -1.2989 ], ...
[ 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 ]
[ [ 9.3583, 0, 0 ], [ 0, 7.3642, 0 ], [ 0, 0, 3.6213 ] ]
{ "object": { "SMILES": "C#CCCCCN1[CH]C=CC=C1/C=N/[O]", "gap": 2.995973494005 }, "node": null }
[ [ 3.5316, -0.1823, 1.9339 ], [ 3.6554, -3.6128, -0.0545 ], [ 2.6341, -2.4237, -0.0598 ], [ 3.9044, 2.4546, 0.241 ], [ 3.4486, 1.0765, -0.2656 ], [ 5.8439, -2.4503, 0.9218 ], [ 6.1005, 1.4413, 0.9756 ], [ ...
[ 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 ]
[ [ 6.0486, 0, 0 ], [ 0, 8.3353, 0 ], [ 0, 0, 3.8685 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@H]1[C@H](O)C=C1CC[C@H]12", "gap": 6.642299090705 }, "node": null }
[ [ 1.5787, -0.4317, 1.2339 ], [ 3.0508, -3.4218, -0.8829 ], [ 2.4928, -2.0241, -1.3211 ], [ 3.718, -2.9882, 1.661 ], [ 3.1852, 2.2642, 1.2255 ], [ 3.244, 1.1585, 0.1614 ], [ 3.9277, -1.8429, 2.6302 ], [ ...
[ 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 ]
[ [ 4.482799999999999, 0, 0 ], [ 0, 7.4963999999999995, 0 ], [ 0, 0, 6.139900000000001 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)[C@@H]3O[C@@]31CC=C1CC[C@H]12", "gap": 6.936182049245001 }, "node": null }
[ [ 2.6731, 0.6612, -3.8732 ], [ 2.6018, 0.1448, -0.2631 ], [ 4.1481, -0.9918, -1.894 ], [ 9.6862, -1.1403, -2.2922 ], [ 2.7379, 1.0256, -2.5926 ], [ 8.4307, -0.0027, -0.4094 ], [ 7.3046, 0.7368, -0.3219 ], ...
[ 6, 6, 6, 6, 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, 1, 1, 1, 1 ]
[ [ 8.5706, 0, 0 ], [ 0, 4.7438, 0 ], [ 0, 0, 6.381 ] ]
{ "object": { "SMILES": "C=CC(C)(C)OCN1C=CN(C)[C]1/C=N/[O]", "gap": 3.5973451036100004 }, "node": null }
[ [ 3.571, -0.2147, 1.7612 ], [ 4.0682, -3.5924, -0.0981 ], [ 3.1606, -2.3603, -0.439 ], [ 5.8961, -2.4815, 1.4851 ], [ 4.2827, 2.4458, 0.3915 ], [ 4.0274, 1.1069, -0.3234 ], [ 6.393, -1.1171, 1.9234 ], [ ...
[ 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 ]
[ [ 5.612299999999999, 0, 0 ], [ 0, 8.872800000000002, 0 ], [ 0, 0, 4.9193 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(CO)C[CH][C]1CC[C@H]12", "gap": 6.86815358662 }, "node": null }
[ [ 3.8504, 1.0672, 3.5807 ], [ 4.0419, -2.3538, 0.0855 ], [ 5.5284, -0.4931, -0.7684 ], [ 11.479, -3.7563, 0.058 ], [ 4.3045, 0.216, 2.4836 ], [ 4.6797, -0.4847, 1.5708 ], [ 9.6665, -4.2345, 1.7608 ], [ ...
[ 6, 6, 6, 6, 6, 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, 1, 1, 1, 1 ]
[ [ 9.093700000000002, 0, 0 ], [ 0, 7.1530000000000005, 0 ], [ 0, 0, 5.7994 ] ]
{ "object": { "SMILES": "CC#CC(C)(C)OCN1C=CN(C)[C]1/C=N/[O]", "gap": 3.578297134075 }, "node": null }
[ [ 5.6402, 0.07, -1.8518 ], [ 12.3167, -6.9076, 0.7395 ], [ 6.5126, 0.5444, -0.6768 ], [ 7.0722, -0.5951, 0.1307 ], [ 6.8213, -0.8077, 1.4234 ], [ 11.5445, -4.5777, 0.0974 ], [ 10.5552, -3.7516, 0.5035 ], ...
[ 6, 6, 6, 6, 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, 1, 1, 1, 1 ]
[ [ 8.3387, 0, 0 ], [ 0, 8.9969, 0 ], [ 0, 0, 6.8289 ] ]
{ "object": { "SMILES": "CC/C=C/COCN1C=CN(C)[C]1/C=N/[O]", "gap": 3.68986381278 }, "node": null }
[ [ 3.7062, -0.2267, 1.8193 ], [ 4.2098, -3.6731, -0.0179 ], [ 3.207, -2.4878, -0.2353 ], [ 6.1005, -2.4773, 1.4157 ], [ 4.3227, 2.4044, 0.2791 ], [ 4.0211, 1.0278, -0.3405 ], [ 6.5628, -1.0955, 1.8256 ], [...
[ 6, 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 ]
[ [ 6.1905, 0, 0 ], [ 0, 8.3596, 0 ], [ 0, 0, 4.4065 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(C(=O)O)C[CH][C]1CC[C@H]12", "gap": 6.375627517214999 }, "node": null }
[ [ 3.5554, -0.3121, 1.815 ], [ 3.9712, -3.7709, -0.0119 ], [ 3.0501, -2.5314, -0.2834 ], [ 5.85, -2.6858, 1.5212 ], [ 4.3837, 2.2825, 0.3618 ], [ 4.0599, 0.9364, -0.3102 ], [ 6.3575, -1.3304, 1.9641 ], [ ...
[ 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, 1, 1, 1, 1 ]
[ [ 5.6770000000000005, 0, 0 ], [ 0, 8.8563, 0 ], [ 0, 0, 6.0417 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(/C=N/O)C[CH][C]1CC[C@H]12", "gap": 6.310320193095 }, "node": null }
[ [ 3.6507, -0.2184, 1.879 ], [ 4.0704, -3.6147, 0.0578 ], [ 3.2181, -2.3568, -0.3293 ], [ 5.9026, -2.5503, 1.6708 ], [ 4.399, 2.4036, 0.5633 ], [ 4.1923, 1.0829, -0.2001 ], [ 6.4427, -1.1972, 2.0954 ], [ ...
[ 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, 1, 1, 1, 1 ]
[ [ 5.3881, 0, 0 ], [ 0, 8.796, 0 ], [ 0, 0, 4.6538 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(C(=N)O)CC=C1CC[C@H]12", "gap": 6.767471461935 }, "node": null }
[ [ 7.6464, 5.5263, -3.6479 ], [ 12.8789, 4.2581, 2.1698 ], [ 7.3841, 4.3858, -4.2874 ], [ 7.2462, 3.0107, -3.6812 ], [ 12.1179, 4.4426, -0.244 ], [ 10.9877, 4.134, -0.9176 ], [ 7.2916, 2.9226, -2.1618 ], [...
[ 6, 6, 6, 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, 1, 1 ]
[ [ 7.5125, 0, 0 ], [ 0, 4.569999999999999, 0 ], [ 0, 0, 8.9621 ] ]
{ "object": { "SMILES": "C=CCCOCN1C=CN(C)[C]1/C=N/[O]", "gap": 3.698027228295001 }, "node": null }
[ [ 3.5559, -9.1979, -5.9315 ], [ 12.8784, -3.6355, -4.0808 ], [ 4.4224, -7.9319, -5.8163 ], [ 5.073, -7.7918, -4.467 ], [ 6.3887, -7.7562, -4.2396 ], [ 7.0283, -7.6193, -2.8841 ], [ 12.4324, -5.6027, -2.5484 ...
[ 6, 6, 6, 6, 6, 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, 1, 1, 1, 1, 1, 1 ]
[ [ 11.0551, 0, 0 ], [ 0, 8.6202, 0 ], [ 0, 0, 6.8366 ] ]
{ "object": { "SMILES": "CC/C=C/CCOCN1C=CN(C)[C]1/C=N/[O]", "gap": 3.5810182725800006 }, "node": null }
[ [ 3.6425, -0.2735, 1.8042 ], [ 4.0948, -3.7018, -0.0904 ], [ 3.1117, -2.4976, -0.29 ], [ 6.0117, -2.5645, 1.355 ], [ 4.3218, 2.3573, 0.314 ], [ 4.0005, 1.0048, -0.3436 ], [ 6.499, -1.1961, 1.7822 ], [ ...
[ 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 ]
[ [ 5.5475, 0, 0 ], [ 0, 8.929300000000001, 0 ], [ 0, 0, 4.3726 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(C=O)C[CH][C]1CC[C@H]12", "gap": 5.689900613955 }, "node": null }
[ [ 3.6713, -0.1603, 1.8525 ], [ 3.905, -3.6359, 0.0681 ], [ 2.9613, -2.4063, -0.165 ], [ 5.944, -2.505, 1.3531 ], [ 4.2748, 2.4222, 0.2588 ], [ 3.923, 1.0526, -0.3479 ], [ 6.5118, -1.1394, 1.6725 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.749600000000001, 0, 0 ], [ 0, 8.228, 0 ], [ 0, 0, 4.072900000000001 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(S)C[CH][C]1CC[C@H]12", "gap": 6.6395779522 }, "node": null }
[ [ 3.5354, -0.3445, 1.9968 ], [ 3.789, -3.7576, 0.0469 ], [ 2.8187, -2.5353, -0.0964 ], [ 5.8621, -2.6557, 1.3042 ], [ 4.1305, 2.2912, 0.4371 ], [ 3.743, 0.9372, -0.1814 ], [ 6.4162, -1.2934, 1.659 ], [ ...
[ 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 ]
[ [ 5.3511, 0, 0 ], [ 0, 8.8915, 0 ], [ 0, 0, 3.927 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(O)CC=C1CC[C@H]12", "gap": 6.952508880275 }, "node": null }
[ [ 3.5608, -0.3398, 1.9223 ], [ 3.7166, -3.7023, -0.0884 ], [ 2.7364, -2.4832, -0.1854 ], [ 4.0244, 2.3352, 0.4082 ], [ 3.621, 0.9933, -0.228 ], [ 5.8539, -2.6056, 1.0559 ], [ 6.1452, 1.2718, 1.2848 ], [ ...
[ 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 ]
[ [ 5.9483, 0, 0 ], [ 0, 8.8899, 0 ], [ 0, 0, 3.8884 ] ]
{ "object": { "SMILES": "C[C@@]12CC[C@@H](O)C[C@@]1(O)[C@H](O)C=C1CC[C@H]12", "gap": 6.66134706024 }, "node": null }
[ [ -0.9889, -0.3834, 0.021 ], [ 0.0067, -1.2691, 0.5873 ], [ -0.6658, 0.8518, -0.4399 ], [ 1.2998, -0.8825, 0.6898 ], [ 0.6976, 1.3336, -0.3757 ], [ 1.7311, 0.4304, 0.2394 ], [ 1.0989, 2.5665, -0.838 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 6.602600000000001, 0, 0 ], [ 0, 8.9775, 0 ], [ 0, 0, 3.4121 ] ]
{ "object": { "SMILES": "O=C(O)C(=O)[C]1C(=O)C(=O)[N]c2ccccc21", "gap": 2.236775851109999 }, "node": null }
[ [ 2.119, 2.4108, 0.4963 ], [ 2.9673, 2.3378, -0.6737 ], [ 0.9116, 1.796, 0.5253 ], [ 2.5656, 1.6787, -1.7874 ], [ -1.6806, 0.1582, 0.5754 ], [ -3.0073, 0.9354, 0.4639 ], [ 0.4235, 1.0425, -0.6169 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.4623, 0, 0 ], [ 0, 4.1866, 0 ], [ 0, 0, 5.6579999999999995 ] ]
{ "object": { "SMILES": "O=C(O)CC[C]1C(=O)C(=O)[N]c2ccccc21", "gap": 2.383717330380001 }, "node": null }
[ [ 2.5641, -1.5038, -0.246 ], [ 2.2071, -2.252, 0.9477 ], [ 2.9101, -0.2068, -0.1657 ], [ 2.0853, -1.6489, 2.1558 ], [ 3.0603, 0.4697, 1.1769 ], [ 2.2838, -0.2165, 2.2998 ], [ 2.8942, 1.9586, 1.2401 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 35, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 2.565, 0, 0 ], [ 0, 7.6746, 0 ], [ 0, 0, 5.7241 ] ]
{ "object": { "SMILES": "O=C1N=C2C=CC=C[C@H]2C(Br)=C1O", "gap": 4.040890679925001 }, "node": null }
[ [ 2.7464, -1.5966, -1.1461 ], [ 1.2597, -0.7992, 0.704 ], [ 3.7621, -0.5569, 0.8936 ], [ 5.0665, 4.236, -0.9816 ], [ 4.7606, 3.4578, 1.2758 ], [ -2.0741, 3.1441, 0.3056 ], [ -1.3496, 2.9168, 1.4761 ], [ ...
[ 6, 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, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.2711, 0, 0 ], [ 0, 7.8736999999999995, 0 ], [ 0, 0, 4.4737 ] ]
{ "object": { "SMILES": "CN(C)C[C@@H](c1ccccc1)[C@@H](O)C(C)(C)C", "gap": 6.13344619027 }, "node": null }
[ [ 3.0907, 6.3053, 3.7355 ], [ 0.6245, 6.1517, 3.2063 ], [ 1.814, 1.6863, 1.1613 ], [ 1.9231, 0.2464, 0.6389 ], [ 1.6447, 0.7044, 4.8951 ], [ 1.3018, 2.0893, 5.4691 ], [ 2.1018, 4.0614, 3.1478 ], [ 1.8...
[ 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, 1, 1 ]
[ [ 4.4367, 0, 0 ], [ 0, 9.2657, 0 ], [ 0, 0, 6.6709 ] ]
{ "object": { "SMILES": "CC(C)C[C@@H]1NCC[C@H]2N=C(O)CC[C@H]12", "gap": 6.541616966019999 }, "node": null }
[ [ -1.4264, -1.0966, 1.2594 ], [ 0.0176, -1.5876, 1.0822 ], [ -1.2867, 0.3495, 0.7573 ], [ 0.3917, -0.9363, -0.255 ], [ -1.9341, -1.2321, 2.5644 ], [ 0.1613, -3.0014, 1.0672 ], [ -0.9033, 1.1125, 1.8798 ], ...
[ 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.3804, 0, 0 ], [ 0, 6.202999999999999, 0 ], [ 0, 0, 7.284599999999999 ] ]
{ "object": { "SMILES": "O=P(O)(O)O[C@H]1O[C@H](O)[C@H](O)[C@H]1O", "gap": 8.489952135600001 }, "node": null }
[ [ 1.0698, -0.9259, -0.6337 ], [ 3.3131, 0.1315, -0.7869 ], [ 0.5096, -1.7421, 2.6555 ], [ 2.5885, -3.3344, 0.8283 ], [ 1.7964, 1.2863, 3.2695 ], [ 1.7981, 0.9038, 1.8092 ], [ 3.1482, -2.2664, -0.1172 ], [...
[ 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, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.3109, 0, 0 ], [ 0, 6.571400000000001, 0 ], [ 0, 0, 8.0843 ] ]
{ "object": { "SMILES": "CC1(C)CCC[C@@]2(C)[C@@H]3COCC3=CC[C@H]12", "gap": 6.77563487745 }, "node": null }
[ [ 5.4203, -2.4945, 0.2251 ], [ 3.0241, 0.6033, -3.901 ], [ 4.6502, -1.1789, 0.0754 ], [ 5.1698, 3.0033, -7.0631 ], [ 5.1713, 4.3426, -6.6607 ], [ 4.9348, 2.0079, -6.1181 ], [ 4.9367, 4.6709, -5.3302 ], [ ...
[ 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, 1, 1 ]
[ [ 4.2514, 0, 0 ], [ 0, 8.8461, 0 ], [ 0, 0, 9.2122 ] ]
{ "object": { "SMILES": "CCCN[C@@H]1COc2ccccc2[C@@H]1C", "gap": 5.815072985185 }, "node": null }
[ [ 2.8804, -0.1862, 0.7441 ], [ 3.2772, 0.0035, -5.6832 ], [ 2.5923, -0.1561, -0.7598 ], [ 5.6173, 2.5101, -8.4507 ], [ 6.1173, 3.7228, -7.9617 ], [ 4.9318, 1.6547, -7.597 ], [ 5.9198, 4.0671, -6.6304 ], [...
[ 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 ]
[ [ 5.0913, 0, 0 ], [ 0, 6.1713000000000005, 0 ], [ 0, 0, 10.7591 ] ]
{ "object": { "SMILES": "C=C1c2ccccc2OC[C@H]1NCCC", "gap": 4.949750940595 }, "node": null }
[ [ 2.9761, -0.1008, -0.7757 ], [ 2.9344, -5.0883, -0.8967 ], [ 1.6966, -4.4972, -1.1282 ], [ 1.5849, 0.1704, 5.2065 ], [ 0.4084, -0.0437, 4.5878 ], [ 3.7935, -4.5276, 0.0494 ], [ 1.3409, -3.3429, -0.4282 ], ...
[ 6, 6, 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 ]
[ [ 6.0244, 0, 0 ], [ 0, 6.7494, 0 ], [ 0, 0, 8.059899999999999 ] ]
{ "object": { "SMILES": "C[C@@H]1N[C@H]2Cc3ccccc3[C@H]1C1=CC=CC[C@@H]12", "gap": 4.849068815910001 }, "node": null }
[ [ 4.2229, 1.0932, 1.8748 ], [ 7.7178, -5.2014, 0.5417 ], [ 8.1695, -3.9423, 0.1134 ], [ 6.4102, -5.3594, 0.9841 ], [ 7.321, -2.8423, 0.1251 ], [ 3.4887, 0.4987, 0.658 ], [ 5.5473, -4.2561, 1.0004 ], [ ...
[ 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 ]
[ [ 7.5285, 0, 0 ], [ 0, 8.4085, 0 ], [ 0, 0, 3.3552 ] ]
{ "object": { "SMILES": "C[C@H](N)C(=O)c1nc2ccccc2c(=O)o1", "gap": 3.975583355805001 }, "node": null }
[ [ -10.6738, -6.0512, 2.9035 ], [ -9.4278, -6.5363, 2.1801 ], [ -6.8368, -4.0221, 3.2132 ], [ -7.0679, -6.4158, 2.5577 ], [ -7.6979, -2.8628, 2.7173 ], [ -7.1262, -2.4404, 1.3694 ], [ -6.8038, -4.6777, 0.8221 ...
[ 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 7, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.662800000000001, 0, 0 ], [ 0, 6.9219, 0 ], [ 0, 0, 4.3406 ] ]
{ "object": { "SMILES": "NCCOCN1C[C@@H](Cl)C(O)=NC1=O", "gap": 5.834120954720001 }, "node": null }
[ [ -0.662, -1.8107, -0.2094 ], [ 0.6473, -1.7809, 0.0737 ], [ -1.5254, -0.7088, -0.7842 ], [ 1.6904, -0.7012, -0.1099 ], [ -1.8377, 0.431, 0.2129 ], [ 1.3084, 0.6288, -0.7904 ], [ -0.6234, 1.0387, 0.9345 ], ...
[ 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 ]
[ [ 6.2465, 0, 0 ], [ 0, 7.122, 0 ], [ 0, 0, 4.7256 ] ]
{ "object": { "SMILES": "O=C(O)C(C(=O)O)[C@H]1CCC=CCCC1", "gap": 5.92119738688 }, "node": null }
[ [ 0.245, 0.7817, -0.2227 ], [ 0.6305, -0.6918, -0.0735 ], [ 0.1893, 1.3893, -1.6207 ], [ -0.7769, -0.1942, 0.2307 ], [ 1.4773, -1.0631, 1.0981 ], [ -0.8293, 2.5591, -1.6418 ], [ 1.5272, 1.7743, -2.0488 ], ...
[ 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.7956, 0, 0 ], [ 0, 5.8869, 0 ], [ 0, 0, 5.2138 ] ]
{ "object": { "SMILES": "N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O", "gap": 6.604203151635001 }, "node": null }