position
listlengths
2
53
node_class
listlengths
2
53
unitcell
listlengths
3
3
labels
dict
[ [ 1.7343, 1.1621, -0.0222 ], [ 1.8311, -0.1726, 0.0136 ], [ 5.3082, -0.9515, -3.6106 ], [ 4.6212, -0.8316, -4.9827 ], [ 3.5852, -0.544, -1.7866 ], [ 2.6478, -2.4197, -0.6432 ], [ 4.2217, -2.796, -2.2506 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.098800000000001, 0, 0 ], [ 0, 5.3033, 0 ], [ 0, 0, 7.6486 ] ]
{ "object": { "SMILES": "C=Cc1cncc(CCN)c1", "gap": 5.12118266641 }, "node": null }
[ [ 0.9176, -0.3263, -0.3739 ], [ 2.2486, -0.1826, -0.4362 ], [ 2.3613, 2.3489, -0.5875 ], [ 3.0767, 3.4701, -0.8457 ], [ 2.9792, 1.0517, -0.7544 ], [ 4.2785, 1.0004, -1.2027 ], [ 5.0742, 2.1993, -1.4862 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.4304, 0, 0 ], [ 0, 5.7484, 0 ], [ 0, 0, 1.9112 ] ]
{ "object": { "SMILES": "C=CC1=C[CH]NC([NH])=C1O", "gap": 3.747007721385 }, "node": null }
[ [ 0.8585, -0.5418, -0.3065 ], [ 1.9858, 0.0434, 0.1311 ], [ 4.4977, 0.2166, 2.9688 ], [ 4.5462, -1.0842, 3.369 ], [ 2.8747, -0.397, 1.2089 ], [ 3.6392, 0.5464, 1.8735 ], [ 3.0059, -1.8093, 1.594 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.858, 0, 0 ], [ 0, 5.393000000000001, 0 ], [ 0, 0, 5.3202 ] ]
{ "object": { "SMILES": "C=CC1=C([NH])N[CH]C=C1O", "gap": 3.98374677132 }, "node": null }
[ [ 2.8678, 1.0285, -0.8247 ], [ 2.5272, -0.2008, -0.4118 ], [ 3.5799, -0.1423, 1.8839 ], [ 4.0608, -0.7923, 2.971 ], [ 3.0414, -0.8943, 0.778 ], [ 3.0116, -2.2758, 0.8526 ], [ 3.446, -2.9859, 2.0658 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 2.7139000000000006, 0, 0 ], [ 0, 6.392200000000001, 0 ], [ 0, 0, 5.565799999999999 ] ]
{ "object": { "SMILES": "C=CC1=C[CH]NC([NH])=C1N", "gap": 3.72251747484 }, "node": null }
[ [ 1.2283, 0.7053, -0.8098 ], [ 2.057, 0.1435, 0.0782 ], [ 3.079, 2.24, 1.0789 ], [ 3.9696, 2.7839, 1.9966 ], [ 3.7617, 0.0792, 1.8667 ], [ 2.965, 0.8394, 1.005 ], [ 4.6322, 0.7324, 2.7588 ], [ 5.7907,...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.5589, 0, 0 ], [ 0, 5.7721, 0 ], [ 0, 0, 5.5195 ] ]
{ "object": { "SMILES": "C=Cc1ccnc(NN)c1", "gap": 4.5198110568050005 }, "node": null }
[ [ 1.491, -0.4075, 0.7351 ], [ 2.5767, -0.2589, -0.033 ], [ 4.1872, 1.0612, -1.4103 ], [ 4.6099, 2.2686, -1.9597 ], [ 2.7166, 3.2767, -0.8925 ], [ 3.0337, 1.0111, -0.6157 ], [ 3.8657, 3.4261, -1.7018 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.1699, 0, 0 ], [ 0, 6.7486999999999995, 0 ], [ 0, 0, 5.1216 ] ]
{ "object": { "SMILES": "C=Cc1ccc(NN)cn1", "gap": 4.639541151025 }, "node": null }
[ [ 1.9497, -1.0808, 0.7939 ], [ 2.3232, 0.1073, 0.3064 ], [ 3.8655, 3.4, 1.2606 ], [ 3.2952, 2.3916, 0.4784 ], [ 4.0678, 3.194, 2.6164 ], [ 2.9333, 1.1896, 1.0984 ], [ 3.6761, 1.9476, 3.1472 ], [ 4.030...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.2109999999999994, 0, 0 ], [ 0, 6.186100000000001, 0 ], [ 0, 0, 6.863 ] ]
{ "object": { "SMILES": "C=Cc1cccc(NN)n1", "gap": 4.647704566540001 }, "node": null }
[ [ 2.3318, -0.8026, 0.8287 ], [ 2.6562, 0.2572, 0.0736 ], [ 4.3141, 0.061, -3.8553 ], [ 4.1704, -1.0366, -3.0772 ], [ 3.3633, 1.3769, -2.0118 ], [ 3.2139, 0.2414, -1.2747 ], [ 3.8785, 1.3725, -3.3692 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 2.8813999999999997, 0, 0 ], [ 0, 5.341, 0 ], [ 0, 0, 7.6986 ] ]
{ "object": { "SMILES": "C=CC1=CC([N]N)=C[CH]N1", "gap": 3.496662978925 }, "node": null }
[ [ 2.1772, 1.1944, -0.7368 ], [ 2.4992, 0.0699, -0.0856 ], [ 3.4398, 1.0539, 2.0517 ], [ 3.3944, -1.3248, 1.7515 ], [ 4.2595, -0.4921, 3.696 ], [ 3.1121, -0.0476, 1.2451 ], [ 4.0224, 0.8442, 3.3034 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.2854, 0, 0 ], [ 0, 5.850899999999999, 0 ], [ 0, 0, 6.6162 ] ]
{ "object": { "SMILES": "C=Cc1cncc(NN)c1", "gap": 4.59328179644 }, "node": null }
[ [ 2.0037, 1.2967, 0.4163 ], [ 2.1993, 0.0569, -0.0487 ], [ 3.5077, 0.5944, -2.1568 ], [ 4.1683, 0.1178, -3.2833 ], [ 3.0428, -1.6844, -1.6005 ], [ 3.8578, -3.525, -3.1596 ], [ 2.9206, -0.3267, -1.2733 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.3354999999999997, 0, 0 ], [ 0, 7.5751, 0 ], [ 0, 0, 5.3139 ] ]
{ "object": { "SMILES": "C=Cc1ccnc(CN)c1", "gap": 5.210980237075001 }, "node": null }
[ [ 1.3925, -0.709, -0.7222 ], [ 2.1688, 0.0332, 0.0765 ], [ 4.6026, -1.6674, 3.0839 ], [ 4.609, -0.2824, 2.9459 ], [ 3.7778, -2.4065, 2.2352 ], [ 3.7965, 1.8415, 1.8285 ], [ 3.8036, 0.3267, 1.9799 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.4430000000000005, 0, 0 ], [ 0, 6.9946, 0 ], [ 0, 0, 5.3327 ] ]
{ "object": { "SMILES": "C=Cc1ncccc1CN", "gap": 5.047711926775 }, "node": null }
[ [ 1.4318, -0.1886, 0.7839 ], [ 2.4674, 0.0915, -0.0148 ], [ 4.8992, -1.4419, -2.442 ], [ 4.2573, -0.4947, -1.6473 ], [ 4.4395, -2.7548, -2.4278 ], [ 2.7689, -4.4728, -1.5707 ], [ 3.1668, -0.8924, -0.8596 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.788600000000001, 0, 0 ], [ 0, 6.6245, 0 ], [ 0, 0, 4.4472000000000005 ] ]
{ "object": { "SMILES": "C=Cc1cccc(CN)n1", "gap": 5.09941355837 }, "node": null }
[ [ 2.7127, -1.3703, -0.0029 ], [ 2.2343, -0.1388, 0.205 ], [ 2.3744, 4.8854, 0.01 ], [ 4.2849, 3.411, -0.7779 ], [ 1.5706, 5.3609, -1.2139 ], [ 4.8092, 2.1343, -0.9926 ], [ 2.346, 2.3483, 0.1115 ], [ 3...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.4883999999999995, 0, 0 ], [ 0, 9.295, 0 ], [ 0, 0, 2.959 ] ]
{ "object": { "SMILES": "C=Cc1cc(CCN)ccn1", "gap": 5.15927860548 }, "node": null }
[ [ 0.9967, -0.025, 0.0315 ], [ 2.2054, -0.0804, 0.0269 ], [ 4.3187, -1.3725, 0.0165 ], [ 4.4061, 1.027, 0.0088 ], [ 8.4893, -1.2482, 0.0988 ], [ 3.6307, -0.1441, 0.0187 ], [ 5.7072, -1.384, 0.0096 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 9.4093, 0, 0 ], [ 0, 5.6738, 0 ], [ 0, 0, 1.7636 ] ]
{ "object": { "SMILES": "C#Cc1cnc2c(c1)N=C(O)CO2", "gap": 4.732059860195001 }, "node": null }
[ [ 0.936, 0.0377, 0.0904 ], [ 2.145, 0.0792, 0.0712 ], [ 4.2624, 1.3385, 0.0779 ], [ 7.691, 0.2714, -0.0036 ], [ 4.3065, -1.1033, 0.0056 ], [ 8.977, 2.4911, 0.0423 ], [ 3.5696, 0.1184, 0.0521 ], [ 7.79...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 10.0574, 0, 0 ], [ 0, 5.7446, 0 ], [ 0, 0, 0.15 ] ]
{ "object": { "SMILES": "C#Cc1cnc2cc(C=O)oc2c1", "gap": 4.07082320348 }, "node": null }
[ [ 1.0778, 0.0884, 0.1561 ], [ 2.2817, 0.0807, 0.0508 ], [ 4.3907, 1.3258, -0.1256 ], [ 5.6742, -1.0735, -0.2449 ], [ 3.7096, 0.1011, -0.0718 ], [ 5.7846, 1.3452, -0.2458 ], [ 6.4248, 0.1027, -0.3056 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 8, 8, 1, 1, 1, 1 ]
[ [ 7.7363, 0, 0 ], [ 0, 6.5143, 0 ], [ 0, 0, 0.6799 ] ]
{ "object": { "SMILES": "C#Cc1cc(C(=O)O)c(F)cn1", "gap": 4.644983428035001 }, "node": null }
[ [ 0.8848, -0.0917, 0.0548 ], [ 2.0936, -0.0677, 0.0641 ], [ 4.2353, 1.171, 0.0662 ], [ 4.2724, -1.2253, 0.0936 ], [ 3.519, -0.0382, 0.0755 ], [ 5.6299, 1.1624, 0.0717 ], [ 6.2459, -0.1022, 0.0862 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 8, 8, 1, 1, 1, 1 ]
[ [ 7.7552, 0, 0 ], [ 0, 5.6737, 0 ], [ 0, 0, 1.9469 ] ]
{ "object": { "SMILES": "C#Cc1cnc(F)c(C(=O)O)c1", "gap": 5.0966924198650005 }, "node": null }
[ [ 1.0235, 0.177, -0.2892 ], [ 2.2099, -0.0561, -0.2276 ], [ 4.2319, 1.2242, 0.0286 ], [ 5.5913, 1.315, 0.1418 ], [ 3.6319, -0.0648, -0.1219 ], [ 4.4359, -1.2048, -0.1364 ], [ 5.9051, -1.1251, 0.0137 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.403700000000001, 0, 0 ], [ 0, 5.7773, 0 ], [ 0, 0, 0.8457999999999999 ] ]
{ "object": { "SMILES": "C#CC1=C[CH]NC([NH])=C1[N+](=O)[O-]", "gap": 3.197337743375 }, "node": null }
[ [ 0.8606, -0.0882, -0.0296 ], [ 2.0548, 0.1029, -0.007 ], [ 6.2286, -0.4827, -0.0509 ], [ 5.3243, -1.4873, -0.1554 ], [ 3.48, 0.0529, -0.0074 ], [ 5.7974, 0.896, 0.0858 ], [ 4.3463, 1.1238, 0.1057 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.497800000000001, 0, 0 ], [ 0, 6.0268999999999995, 0 ], [ 0, 0, 0.5972 ] ]
{ "object": { "SMILES": "C#Cc1[nH]ccc(=O)c1C(=O)O", "gap": 4.71301189066 }, "node": null }
[ [ 0.887, -0.1268, -0.0411 ], [ 2.0907, 0.0118, -0.0452 ], [ 4.218, 1.2912, -0.0505 ], [ 6.2481, 0.0263, -0.1287 ], [ 3.5131, 0.0847, -0.0563 ], [ 5.6151, 1.2792, -0.0764 ], [ 4.2763, -1.117, -0.085 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.7866, 0, 0 ], [ 0, 5.9788, 0 ], [ 0, 0, 1.2934999999999999 ] ]
{ "object": { "SMILES": "C#Cc1cc(C(=O)O)cnc1O", "gap": 5.025942818735 }, "node": null }
[ [ 0.8749, 0.0398, 0.1078 ], [ 2.0844, 0.0567, 0.0891 ], [ 4.2391, 1.2653, 0.1482 ], [ 4.2604, -1.1146, -0.0547 ], [ 3.509, 0.0763, 0.0643 ], [ 5.6361, 1.2518, 0.1059 ], [ 6.2731, -0.0221, -0.0298 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 8.1729, 0, 0 ], [ 0, 5.7394, 0 ], [ 0, 0, 0.48419999999999996 ] ]
{ "object": { "SMILES": "C#Cc1cnc(O)c(C(=O)O)c1", "gap": 4.46810942521 }, "node": null }
[ [ 1.0342, 0.0581, -0.069 ], [ 2.2436, 0.0194, -0.0689 ], [ 4.355, -1.2616, -0.0657 ], [ 4.4162, 1.178, -0.0707 ], [ 3.6691, -0.0253, -0.0666 ], [ 5.7241, -1.1528, -0.065 ], [ 6.384, 0.09, -0.0664 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1 ]
[ [ 9.7312, 0, 0 ], [ 0, 4.331300000000001, 0 ], [ 0, 0, 0.021199999999999997 ] ]
{ "object": { "SMILES": "C#Cc1cnc2nc(O)oc2c1", "gap": 4.938866386575 }, "node": null }
[ [ 0.9977, -0.0302, -0.1324 ], [ 2.2059, -0.0798, -0.106 ], [ 4.3036, -1.3712, -0.115 ], [ 4.3847, 1.0634, -0.014 ], [ 3.631, -0.138, -0.076 ], [ 5.6935, -1.3178, -0.0915 ], [ 6.334, -0.0764, 0.0035 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 1, 1, 1, 1, 1, 1 ]
[ [ 8.8679, 0, 0 ], [ 0, 5.117900000000001, 0 ], [ 0, 0, 0.9572 ] ]
{ "object": { "SMILES": "C#Cc1cnc2c(c1)NN[C]2[NH]", "gap": 3.948371970755 }, "node": null }
[ [ 1.0235, -0.0548, -0.0521 ], [ 2.2327, -0.0051, -0.0558 ], [ 4.3613, 1.2604, -0.074 ], [ 4.4374, -1.1278, -0.0565 ], [ 6.476, 2.5393, -0.093 ], [ 3.6564, 0.0531, -0.0617 ], [ 5.7577, 1.27, -0.0795 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3568, 0, 0 ], [ 0, 5.5308, 0 ], [ 0, 0, 0.058699999999999995 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(C=O)c1", "gap": 4.008237017865 }, "node": null }
[ [ 1.0109, -0.0231, 0.0126 ], [ 2.2191, 0.0376, 0.0282 ], [ 4.3312, 1.3252, 0.0543 ], [ 6.4717, 2.5499, 0.0649 ], [ 4.4294, -1.0661, 0.0582 ], [ 3.6423, 0.1047, 0.0503 ], [ 5.7259, 1.3342, 0.077 ], [ 6...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 8.391300000000001, 0, 0 ], [ 0, 5.5428999999999995, 0 ], [ 0, 0, 0.1463 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(C#N)c1", "gap": 4.47899397923 }, "node": null }
[ [ 0.9697, -0.1754, -0.0041 ], [ 2.1739, -0.0966, -0.1011 ], [ 4.2856, 1.2028, 0.0365 ], [ 5.6585, 1.2439, -0.0877 ], [ 4.3684, -1.1104, -0.5841 ], [ 3.5913, -0.003, -0.2154 ], [ 6.3366, 0.0633, -0.4713 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.530800000000001, 0, 0 ], [ 0, 4.224, 0 ], [ 0, 0, 2.0738 ] ]
{ "object": { "SMILES": "C#Cc1ccc(NN)nc1", "gap": 5.012337126209999 }, "node": null }
[ [ 0.8721, 0.4268, -0.21 ], [ 2.0734, 0.3529, -0.0706 ], [ 5.7032, 1.1391, 0.3539 ], [ 4.3307, 1.3246, 0.1794 ], [ 6.174, -0.167, 0.4484 ], [ 3.4818, 0.2193, 0.095 ], [ 4.0806, -1.0771, 0.1932 ], [ 3.7...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4202, 0, 0 ], [ 0, 6.1197, 0 ], [ 0, 0, 1.5611 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1NN", "gap": 4.617772042985 }, "node": null }
[ [ 0.9852, 0.2693, 0.2333 ], [ 2.1809, 0.1788, 0.0783 ], [ 5.5823, -1.3228, -0.0901 ], [ 4.206, -1.2175, 0.0846 ], [ 7.8295, -0.2454, -0.597 ], [ 5.6153, 1.0093, -0.6005 ], [ 6.3249, -0.1917, -0.4343 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.369, 0, 0 ], [ 0, 4.1899999999999995, 0 ], [ 0, 0, 2.954 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CN)cn1", "gap": 5.281729838205 }, "node": null }
[ [ 0.7932, -0.2113, -0.1928 ], [ 1.9949, -0.1033, -0.1044 ], [ 4.0432, 1.2778, 0.0195 ], [ 6.1492, 2.6899, 0.1164 ], [ 4.2346, -1.1167, 0.0913 ], [ 6.1382, 0.1483, 0.2206 ], [ 3.4127, 0.0219, -0.0008 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.0435, 0, 0 ], [ 0, 5.6838999999999995, 0 ], [ 0, 0, 2.9061000000000003 ] ]
{ "object": { "SMILES": "C#Cc1cncc(CN)c1", "gap": 5.357921716345 }, "node": null }
[ [ 0.9559, -0.3363, 0.2916 ], [ 2.1472, -0.1659, 0.1795 ], [ 6.3097, -0.011, -0.2563 ], [ 5.6336, 1.1898, -0.0869 ], [ 5.5509, -1.1844, -0.2695 ], [ 3.5736, 2.5064, 0.2427 ], [ 4.242, 1.1948, 0.0635 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1 ]
[ [ 7.4873, 0, 0 ], [ 0, 5.5137, 0 ], [ 0, 0, 0.7936 ] ]
{ "object": { "SMILES": "C#Cc1ncccc1C=O", "gap": 4.664031397570001 }, "node": null }
[ [ 1.0488, 0.0042, 0.2659 ], [ 2.2518, 0.0199, 0.1509 ], [ 6.4098, 0.0894, -0.2211 ], [ 5.6628, -1.088, -0.1323 ], [ 4.3389, 1.2996, -0.0597 ], [ 6.4747, 2.5944, -0.2749 ], [ 5.73, 1.309, -0.1839 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1 ]
[ [ 7.5898, 0, 0 ], [ 0, 5.7455, 0 ], [ 0, 0, 0.7393000000000001 ] ]
{ "object": { "SMILES": "C#Cc1cc(C=O)ccn1", "gap": 4.54974358036 }, "node": null }
[ [ 0.8359, 0.0662, -0.2814 ], [ 2.038, -0.0207, -0.1743 ], [ 5.5643, 1.0754, 0.2301 ], [ 4.1849, 1.1301, 0.1023 ], [ 6.1891, -0.1784, 0.2103 ], [ 3.4881, -2.5963, -0.1995 ], [ 3.4595, -0.0685, -0.0425 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1 ]
[ [ 7.4949, 0, 0 ], [ 0, 5.7455, 0 ], [ 0, 0, 0.7204999999999999 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1C=O", "gap": 4.62049318149 }, "node": null }
[ [ 0.8678, -0.0004, 0.0027 ], [ 2.0761, 0.0085, -0.0249 ], [ 4.2702, 1.0358, -0.4889 ], [ 5.4648, -1.2804, 0.4511 ], [ 3.5004, -0.0041, -0.0448 ], [ 6.2883, -0.2794, 0.0227 ], [ 5.7223, 0.9686, -0.4856 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 8.7379, 0, 0 ], [ 0, 4.152, 0 ], [ 0, 0, 1.7196 ] ]
{ "object": { "SMILES": "C#Cc1cc(=O)c(C(=O)O)c[nH]1", "gap": 4.726617583185001 }, "node": null }
[ [ 1.0362, 0.0918, 0.2515 ], [ 2.2348, 0.0765, 0.0942 ], [ 4.3412, 1.3192, -0.1573 ], [ 5.6107, -1.063, -0.3576 ], [ 3.6557, 0.0998, -0.089 ], [ 5.7291, 1.3458, -0.3331 ], [ 6.3914, 0.1066, -0.4344 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 8.017, 0, 0 ], [ 0, 6.5251, 0 ], [ 0, 0, 1.0348000000000002 ] ]
{ "object": { "SMILES": "C#Cc1cc(C(=O)O)c(O)cn1", "gap": 4.468109425210001 }, "node": null }
[ [ 1.1637, 0.4011, -0.1795 ], [ 2.3551, 0.1938, -0.1107 ], [ 6.5028, -0.0583, 0.0307 ], [ 5.6818, -1.1703, 0.2091 ], [ 5.9365, 1.1988, -0.2008 ], [ 3.7837, 0.0814, -0.0577 ], [ 4.5376, 1.2632, -0.2473 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.972600000000001, 0, 0 ], [ 0, 5.7316, 0 ], [ 0, 0, 1.0138 ] ]
{ "object": { "SMILES": "C#Cc1nccc(C(=O)O)c1O", "gap": 4.80553059983 }, "node": null }
[ [ 1.1927, -0.1504, -1.0308 ], [ 2.3308, -0.0394, -0.6214 ], [ 5.6908, 0.9853, 0.7046 ], [ 6.2668, -0.2819, 0.6873 ], [ 3.6786, -0.0167, -0.1565 ], [ 4.37, 1.1357, 0.2796 ], [ 4.3794, -1.2595, -0.1267 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.1073, 0, 0 ], [ 0, 5.872199999999999, 0 ], [ 0, 0, 2.4245 ] ]
{ "object": { "SMILES": "C#Cc1c(C(=O)O)ccnc1O", "gap": 4.547022441855001 }, "node": null }
[ [ 0.9674, -0.0689, 0.0035 ], [ 2.1763, -0.0772, -0.0106 ], [ 4.2981, 1.0704, -0.2432 ], [ 6.3908, -0.0516, -0.0571 ], [ 3.5984, -0.0874, -0.0273 ], [ 5.7801, -1.2509, 0.1676 ], [ 4.3227, -1.3542, 0.1926 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 1, 1, 1, 1, 1 ]
[ [ 7.9867, 0, 0 ], [ 0, 5.625299999999999, 0 ], [ 0, 0, 1.0231000000000001 ] ]
{ "object": { "SMILES": "C#Cc1c[nH]cc(C(=O)O)c1=O", "gap": 4.715733029165 }, "node": null }
[ [ 0.811, 0.1027, -0.1779 ], [ 2.0134, -0.0094, -0.1077 ], [ 8.4516, 3.1355, -0.1306 ], [ 7.8619, 1.7396, -0.0368 ], [ 4.2822, 0.9547, -0.1486 ], [ 4.019, -1.4106, 0.2126 ], [ 6.1416, -0.5348, 0.1782 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.793000000000001, 0, 0 ], [ 0, 7.1658, 0 ], [ 0, 0, 2.1309 ] ]
{ "object": { "SMILES": "C#Cc1cncc(OCCN)c1", "gap": 5.21370137558 }, "node": null }
[ [ 0.8516, -0.1225, -0.0046 ], [ 2.0606, -0.0767, 0.0149 ], [ 7.7634, -0.0844, 0.061 ], [ 8.352, -0.0402, 1.4831 ], [ 4.1738, 1.2017, 0.0681 ], [ 4.2589, -1.1961, 0.0245 ], [ 3.4861, -0.0225, 0.0372 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.4218, 0, 0 ], [ 0, 5.2758, 0 ], [ 0, 0, 2.8617999999999997 ] ]
{ "object": { "SMILES": "C#Cc1cnc(CCN)c(O)c1", "gap": 5.044990788270001 }, "node": null }
[ [ 0.9583, 0.1658, 0.1426 ], [ 2.1674, 0.1661, 0.0939 ], [ 5.7079, 1.3617, 0.0183 ], [ 4.3141, 1.3856, 0.0979 ], [ 3.323, -4.4778, -0.5045 ], [ 6.3328, 0.1295, -0.1321 ], [ 4.3696, -3.3813, -0.4175 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.5234000000000005, 0, 0 ], [ 0, 7.7538, 0 ], [ 0, 0, 2.1637 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1OCCN", "gap": 4.993289156675 }, "node": null }
[ [ 0.9933, -0.1837, 0.3314 ], [ 2.1911, -0.0507, 0.1838 ], [ 5.751, 1.1548, -0.1925 ], [ 6.3633, -0.0505, -0.3636 ], [ 3.6004, 0.0185, 0.0044 ], [ 4.3373, 1.1951, -0.0055 ], [ 4.2624, -1.2974, -0.1781 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4939, 0, 0 ], [ 0, 6.035500000000001, 0 ], [ 0, 0, 0.9650000000000001 ] ]
{ "object": { "SMILES": "C#CC1=C([NH])N[CH]C=C1C(=O)O", "gap": 3.317067837595 }, "node": null }
[ [ 0.7652, 0.2041, -0.3208 ], [ 1.9683, 0.1489, -0.2105 ], [ 4.1522, 1.2457, 0.128 ], [ 5.5324, 1.1165, 0.2518 ], [ 4.0692, -1.1426, -0.151 ], [ 7.0347, -2.4985, -1.4477 ], [ 3.3897, 0.0847, -0.08 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.107899999999999, 0, 0 ], [ 0, 6.1792, 0 ], [ 0, 0, 3.6136 ] ]
{ "object": { "SMILES": "C#Cc1ccnc([C@H](N)CN)c1", "gap": 4.5715126884 }, "node": null }
[ [ 0.9337, -1.1529, -0.1666 ], [ 2.1011, -0.8328, -0.1729 ], [ 4.427, -1.5609, -0.1543 ], [ 5.7865, -1.2683, -0.1511 ], [ 2.4312, 2.228, -1.6014 ], [ 5.3761, 0.9728, -0.1715 ], [ 3.4962, -0.5073, -0.1697 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.615, 0, 0 ], [ 0, 6.2853, 0 ], [ 0, 0, 3.4859 ] ]
{ "object": { "SMILES": "C#Cc1ccncc1[C@H](N)CN", "gap": 4.781040353285 }, "node": null }
[ [ 0.8532, -0.0456, 0.355 ], [ 2.0506, -0.0659, 0.1883 ], [ 5.439, -1.3113, -0.7362 ], [ 4.063, -1.2886, -0.5299 ], [ 8.4447, 0.2047, 0.6896 ], [ 5.499, 0.9407, 0.0435 ], [ 6.1993, -0.1777, -0.4378 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.711500000000001, 0, 0 ], [ 0, 4.049799999999999, 0 ], [ 0, 0, 4.1222 ] ]
{ "object": { "SMILES": "C#Cc1ccc([C@H](N)CN)cn1", "gap": 5.363363993355001 }, "node": null }
[ [ 1.0522, -0.2249, 0.5293 ], [ 2.2363, -0.2611, 0.2878 ], [ 6.3122, -0.3193, -0.576 ], [ 5.537, -1.473, -0.4334 ], [ 4.3386, 0.9397, -0.1254 ], [ 6.3897, 3.0733, 0.7626 ], [ 5.708, 0.9293, -0.4127 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.4065, 0, 0 ], [ 0, 6.4891, 0 ], [ 0, 0, 3.9904 ] ]
{ "object": { "SMILES": "C#Cc1cc([C@H](N)CN)ccn1", "gap": 5.50214205711 }, "node": null }
[ [ 0.9125, -0.0796, -0.4269 ], [ 2.1044, -0.0132, -0.236 ], [ 5.4488, 1.4142, 0.5443 ], [ 4.0776, 1.3452, 0.32 ], [ 6.2106, 0.2523, 0.4387 ], [ 6.0037, -3.1641, 1.2127 ], [ 3.5167, 0.0984, -0.0029 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.545299999999999, 0, 0 ], [ 0, 7.4529, 0 ], [ 0, 0, 3.5195 ] ]
{ "object": { "SMILES": "C#Cc1cccc([C@H](N)CN)n1", "gap": 4.775598076274999 }, "node": null }
[ [ 0.9471, 0.7901, 0.2774 ], [ 2.1297, 0.5429, 0.2092 ], [ 5.8132, 1.0705, 0.2103 ], [ 4.4519, 1.3331, 0.2976 ], [ 6.2145, -0.2405, -0.0458 ], [ 2.9782, -2.4735, -1.8446 ], [ 3.5326, 0.2825, 0.134 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.3684, 0, 0 ], [ 0, 6.839499999999999, 0 ], [ 0, 0, 3.5031999999999996 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1[C@H](N)CN", "gap": 4.775598076275 }, "node": null }
[ [ 0.7581, -0.3153, 0.3089 ], [ 1.9657, -0.307, 0.2367 ], [ 4.1207, 0.9009, 0.1516 ], [ 6.1213, 2.9297, -1.2622 ], [ 4.115, -1.5018, 0.0504 ], [ 6.112, -0.3954, -0.0326 ], [ 3.3904, -0.298, 0.1482 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.7177999999999995, 0, 0 ], [ 0, 7.3292, 0 ], [ 0, 0, 3.5197000000000003 ] ]
{ "object": { "SMILES": "C#Cc1cncc([C@H](N)CN)c1", "gap": 5.254518453155001 }, "node": null }
[ [ 0.9775, -0.1932, 0.386 ], [ 2.1749, -0.1111, 0.2334 ], [ 4.3094, 1.1393, 0.3721 ], [ 5.6848, 1.1575, 0.1733 ], [ 8.4715, -0.9923, 0.4752 ], [ 4.3193, -1.1112, -0.4602 ], [ 3.5875, -0.0226, 0.0528 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.5011, 0, 0 ], [ 0, 4.0762, 0 ], [ 0, 0, 3.6353 ] ]
{ "object": { "SMILES": "C#Cc1ccc([C@H](N)CN)nc1", "gap": 4.8300208463750005 }, "node": null }
[ [ 0.4104, -1.1574, -0.6976 ], [ 1.6153, -1.0557, -0.7011 ], [ 8.0234, -1.9835, -0.8914 ], [ 7.3087, -0.6279, -0.6989 ], [ 5.0921, -0.6659, 0.5751 ], [ 3.705, -0.7756, 0.5685 ], [ 7.8999, -2.9358, 0.2998 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.740499999999999, 0, 0 ], [ 0, 4.8083, 0 ], [ 0, 0, 4.2791 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CCCN)cn1", "gap": 5.20825909857 }, "node": null }
[ [ 4.7526, 2.6497, -3.7436 ], [ 5.5836, 2.8386, -2.8852 ], [ 3.8897, 3.674, 0.0975 ], [ 8.5026, 3.4946, 0.0195 ], [ 4.8337, 2.4649, -0.0642 ], [ 7.238, 3.0934, 0.4409 ], [ 2.4782, 3.2634, 0.5225 ], [ 8...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.991, 0, 0 ], [ 0, 3.1395999999999997, 0 ], [ 0, 0, 6.0167 ] ]
{ "object": { "SMILES": "C#Cc1ncccc1CCCN", "gap": 5.221864791094999 }, "node": null }
[ [ 2.5404, -1.9529, 3.4607 ], [ 2.8545, -1.4568, 2.4032 ], [ 4.6673, 3.3117, 0.1306 ], [ 5.3292, 1.9783, -0.2788 ], [ 3.522, 3.7832, -0.7875 ], [ 4.0771, 0.2365, 1.081 ], [ 2.7494, -1.4116, -0.0607 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.1296, 0, 0 ], [ 0, 7.1132, 0 ], [ 0, 0, 7.0477 ] ]
{ "object": { "SMILES": "C#Cc1cncc(CCCN)c1", "gap": 5.178326575014999 }, "node": null }
[ [ 0.9709, -0.1451, -0.0467 ], [ 2.181, -0.085, -0.071 ], [ 6.7263, 2.1902, -0.1135 ], [ 7.9362, 1.5546, -0.1267 ], [ 4.2865, 1.1523, -0.0933 ], [ 3.6032, -0.0445, -0.0901 ], [ 5.7051, 1.1777, -0.109 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.038599999999999, 0, 0 ], [ 0, 5.7963000000000005, 0 ], [ 0, 0, 0.12140000000000001 ] ]
{ "object": { "SMILES": "C#Cc1cc2cc[nH]c2[nH]c1=N", "gap": 3.828641876535 }, "node": null }
[ [ 0.9063, 0.0482, -0.1265 ], [ 2.1119, -0.0272, -0.0681 ], [ 4.2446, 1.1962, 0.1181 ], [ 5.6007, 1.1739, 0.1912 ], [ 3.5354, -0.0564, 0.0078 ], [ 4.2468, -1.2347, -0.0206 ], [ 5.711, -1.2817, 0.0562 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 7.4531, 0, 0 ], [ 0, 5.2837, 0 ], [ 0, 0, 0.4606 ] ]
{ "object": { "SMILES": "C#CC1=C[CH]NC([NH])=C1Cl", "gap": 3.787824798959999 }, "node": null }
[ [ 1.0201, -0.0662, 0.0625 ], [ 2.2278, -0.0705, 0.0083 ], [ 4.3291, 1.1383, -0.0965 ], [ 5.7683, -1.2266, -0.1302 ], [ 3.6529, -0.0561, -0.0535 ], [ 4.4109, -1.2904, -0.0713 ], [ 5.7782, 1.2289, -0.1592 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 7.4666, 0, 0 ], [ 0, 5.962899999999999, 0 ], [ 0, 0, 0.3258 ] ]
{ "object": { "SMILES": "C#CC1=C(Cl)[CH]NC([NH])=C1", "gap": 3.708911782315 }, "node": null }
[ [ 1.0229, -0.0171, 0.1586 ], [ 2.2293, 0.0604, 0.085 ], [ 5.8135, 1.2406, -0.0739 ], [ 6.4397, 0.0319, -0.1589 ], [ 3.645, 0.0816, 0.003 ], [ 4.3911, 1.2404, 0.0073 ], [ 4.3325, -1.2259, -0.0897 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 7.558, 0, 0 ], [ 0, 5.205299999999999, 0 ], [ 0, 0, 0.4511 ] ]
{ "object": { "SMILES": "C#CC1=C([NH])N[CH]C=C1Cl", "gap": 3.83680529205 }, "node": null }
[ [ 0.9781, -0.0846, 0.0629 ], [ 2.1874, -0.0434, 0.08 ], [ 4.3121, 1.2278, 0.0975 ], [ 4.3875, -1.166, 0.1172 ], [ 3.6113, 0.0051, 0.1005 ], [ 5.6923, 1.2147, 0.1199 ], [ 6.3878, -0.0182, 0.1412 ], [ 6...
[ 6, 6, 6, 6, 6, 6, 6, 17, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 8.3869, 0, 0 ], [ 0, 4.8641, 0 ], [ 0, 0, 0.2903 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(Cl)c1", "gap": 4.9524720791000005 }, "node": null }
[ [ 0.828, -0.1407, 0.1525 ], [ 2.0355, -0.0918, 0.113 ], [ 4.1339, 1.2079, 0.0545 ], [ 4.2304, -1.2001, 0.0285 ], [ 6.2873, 2.5378, 0.0593 ], [ 3.4619, -0.0307, 0.0653 ], [ 5.5267, 1.2294, 0.0158 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.5479, 0, 0 ], [ 0, 5.833, 0 ], [ 0, 0, 2.5276 ] ]
{ "object": { "SMILES": "C#Cc1cc(F)nc(CN)c1", "gap": 4.971520048635 }, "node": null }
[ [ 0.888, 0.027, -0.2136 ], [ 2.0909, 0.009, -0.0948 ], [ 4.1832, 1.2587, 0.2279 ], [ 5.5683, 1.2507, 0.3628 ], [ 6.1956, -2.5105, 0.1287 ], [ 3.517, 0.0343, 0.0572 ], [ 6.2066, 0.0229, 0.3237 ], [ 5.4...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.9573, 0, 0 ], [ 0, 5.9031, 0 ], [ 0, 0, 2.1653000000000002 ] ]
{ "object": { "SMILES": "C#Cc1ccc(F)c(CN)n1", "gap": 5.25179731465 }, "node": null }
[ [ 0.9677, -0.1712, -0.07 ], [ 2.1764, -0.122, -0.0776 ], [ 4.2924, 1.1651, -0.1022 ], [ 6.4729, 2.4807, -0.0901 ], [ 4.377, -1.2336, -0.0751 ], [ 3.6018, -0.0641, -0.0867 ], [ 5.6809, 1.1942, -0.1113 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.7898, 0, 0 ], [ 0, 5.7042, 0 ], [ 0, 0, 2.7422 ] ]
{ "object": { "SMILES": "C#Cc1cnc(F)c(CN)c1", "gap": 5.43683473299 }, "node": null }
[ [ 0.9124, 0.2575, -0.2106 ], [ 2.1213, 0.2118, -0.1678 ], [ 4.2909, 1.3536, -0.135 ], [ 3.5027, -2.3935, -0.0374 ], [ 6.2835, 0.0105, -0.0091 ], [ 3.5484, 0.1628, -0.1174 ], [ 5.6704, 1.2564, -0.0805 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.5203, 0, 0 ], [ 0, 6.0237, 0 ], [ 0, 0, 2.3226 ] ]
{ "object": { "SMILES": "C#Cc1cc(F)cnc1CN", "gap": 4.927981832555 }, "node": null }
[ [ 0.9667, 0.0126, -0.0922 ], [ 2.176, 0.0389, -0.0877 ], [ 4.3116, 1.2783, 0.0241 ], [ 7.887, -0.0576, -0.0807 ], [ 4.3554, -1.1149, -0.1858 ], [ 3.6023, 0.0699, -0.0828 ], [ 5.6912, 1.2116, 0.024 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 9.5433, 0, 0 ], [ 0, 4.4282, 0 ], [ 0, 0, 2.2079 ] ]
{ "object": { "SMILES": "C#Cc1cnc(CN)c(F)c1", "gap": 5.102134696875001 }, "node": null }
[ [ 0.8229, -0.2197, -0.3468 ], [ 2.0264, -0.142, -0.2421 ], [ 4.113, 1.1888, -0.1188 ], [ 6.2466, 2.5513, -0.094 ], [ 4.246, -1.1974, 0.0034 ], [ 3.4435, -0.0497, -0.1174 ], [ 5.493, 1.243, 0.0057 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.1828, 0, 0 ], [ 0, 5.5924, 0 ], [ 0, 0, 2.9208 ] ]
{ "object": { "SMILES": "C#Cc1cnc(O)c(CN)c1", "gap": 5.219143652590001 }, "node": null }
[ [ 0.7726, -0.0688, -0.0441 ], [ 1.9824, -0.0848, -0.0514 ], [ 4.1747, 1.0606, -0.1016 ], [ 4.1041, -1.3409, -0.0326 ], [ 6.137, -0.3014, -0.0787 ], [ 6.4298, 2.21, -0.1231 ], [ 3.4093, -0.1154, -0.0605 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.548599999999999, 0, 0 ], [ 0, 6.7057, 0 ], [ 0, 0, 2.5351 ] ]
{ "object": { "SMILES": "C#Cc1cncc(CON)c1", "gap": 5.45860384103 }, "node": null }
[ [ 0.7527, -0.0787, 0.045 ], [ 1.9627, -0.0838, 0.0542 ], [ 4.1396, 1.0382, 0.4208 ], [ 5.5277, 0.962, 0.4251 ], [ 4.1076, -1.2614, -0.2642 ], [ 7.6382, -0.4292, 0.065 ], [ 3.3894, -0.0962, 0.0712 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.3783, 0, 0 ], [ 0, 4.1238, 0 ], [ 0, 0, 2.2108 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CON)nc1", "gap": 5.3497583008300005 }, "node": null }
[ [ 0.9964, -0.1316, -0.053 ], [ 2.2049, -0.0629, -0.0276 ], [ 4.306, 1.2532, 0.0471 ], [ 4.4278, -1.1363, -0.0134 ], [ 6.4483, 2.6028, 0.0597 ], [ 3.6273, 0.0181, 0.0014 ], [ 5.69, 1.2996, 0.0735 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.2872, 0, 0 ], [ 0, 5.5621, 0 ], [ 0, 0, 2.8126 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(CO)c1", "gap": 5.00145257219 }, "node": null }
[ [ 0.9664, -0.0336, 0.2323 ], [ 2.1746, -0.0129, 0.192 ], [ 4.2811, -1.2548, 0.133 ], [ 6.3306, -0.0152, 0.0721 ], [ 6.2547, 2.5129, 0.0313 ], [ 5.6842, -1.2599, 0.0943 ], [ 3.6108, -0.0283, 0.1456 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.8776, 0, 0 ], [ 0, 6.9213000000000005, 0 ], [ 0, 0, 2.2083000000000004 ] ]
{ "object": { "SMILES": "C#Cc1cc(N)cc(CN)n1", "gap": 5.396017655414999 }, "node": null }
[ [ 0.3947, -0.0671, 0.2672 ], [ 1.5966, -0.0505, 0.1365 ], [ 5.0904, -1.3136, -0.1036 ], [ 3.7082, -1.3101, 0.0345 ], [ 4.9842, 1.0617, -0.3264 ], [ 7.2667, -0.0403, -0.4275 ], [ 5.7651, -0.1002, -0.2852 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.264700000000001, 0, 0 ], [ 0, 4.271800000000001, 0 ], [ 0, 0, 2.8354 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CNN)cn1", "gap": 4.48987853325 }, "node": null }
[ [ 0.9552, -0.074, 0.166 ], [ 2.1645, -0.0428, 0.114 ], [ 5.728, 1.1327, 0.0685 ], [ 3.6633, 2.5331, -0.0123 ], [ 4.2822, -1.2165, 0.0925 ], [ 3.5875, -0.032, 0.0752 ], [ 4.3669, 1.1961, 0.0583 ], [ 6....
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3569, 0, 0 ], [ 0, 5.7763, 0 ], [ 0, 0, 2.6611000000000002 ] ]
{ "object": { "SMILES": "C#CC1=C(CN)C=C([NH])N[CH]1", "gap": 4.179668743680001 }, "node": null }
[ [ 0.9399, -0.3487, -0.0885 ], [ 2.1474, -0.3111, -0.0264 ], [ 4.2762, 0.9454, 0.0042 ], [ 4.3244, -1.4554, 0.1541 ], [ 6.301, -0.311, 0.1848 ], [ 6.4696, 2.2137, 0.0196 ], [ 3.5725, -0.2674, 0.0443 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.6698, 0, 0 ], [ 0, 7.3658, 0 ], [ 0, 0, 2.8942 ] ]
{ "object": { "SMILES": "C#Cc1cncc(CNN)c1", "gap": 4.530695610824999 }, "node": null }
[ [ 0.9758, 0.2352, -0.0892 ], [ 2.1831, 0.1652, -0.0846 ], [ 4.4056, 1.2202, 0.1105 ], [ 5.7922, 1.0741, 0.1076 ], [ 4.2654, -1.1488, -0.2642 ], [ 3.6089, 0.0809, -0.0797 ], [ 5.661, -1.209, -0.2564 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 5, 7, 8, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 8.156, 0, 0 ], [ 0, 5.9784, 0 ], [ 0, 0, 0.9557 ] ]
{ "object": { "SMILES": "C#Cc1ccnc(B(O)O)c1", "gap": 5.4722095335550005 }, "node": null }
[ [ 0.8853, 0.3226, 0.2067 ], [ 2.0874, 0.2472, 0.0972 ], [ 6.2719, -2.451, -0.3983 ], [ 4.3072, 1.3137, -0.0687 ], [ 6.6579, -2.7406, -1.8588 ], [ 5.6847, 1.1583, -0.1946 ], [ 4.1504, -1.085, -0.129 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.4499, 0, 0 ], [ 0, 6.5531, 0 ], [ 0, 0, 3.2308000000000003 ] ]
{ "object": { "SMILES": "C#Cc1ccnc(CCN)c1", "gap": 4.987846879665001 }, "node": null }
[ [ 0.9208, -0.1483, 0.0441 ], [ 2.129, -0.0886, 0.0062 ], [ 3.5501, 2.5231, -0.1277 ], [ 4.3025, -1.2304, -0.0303 ], [ 3.1512, 2.9378, -1.5565 ], [ 5.6909, -1.1595, -0.0689 ], [ 5.6526, 1.1209, -0.1099 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.515, 0, 0 ], [ 0, 6.7578, 0 ], [ 0, 0, 2.9811 ] ]
{ "object": { "SMILES": "C#Cc1ccncc1CCN", "gap": 5.07764445033 }, "node": null }
[ [ 0.7117, -0.1411, 0.1673 ], [ 1.9157, -0.1237, 0.0584 ], [ 5.4155, -1.3409, -0.3055 ], [ 4.0314, -1.3595, -0.1759 ], [ 7.5906, -0.0361, -0.5129 ], [ 7.9961, -0.0168, -1.9973 ], [ 5.3088, 1.0368, -0.1988 ],...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.1775, 0, 0 ], [ 0, 4.308199999999999, 0 ], [ 0, 0, 3.3796 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CCN)cn1", "gap": 5.330710331295 }, "node": null }
[ [ 1.8559, -0.5562, 0.8372 ], [ 2.3035, 0.143, -0.2114 ], [ 3.9646, -1.5713, -3.684 ], [ 3.5009, -2.3226, -2.6016 ], [ 3.3322, 0.3817, -2.4657 ], [ 4.4113, 0.6875, -4.7485 ], [ 3.8863, -0.1779, -3.619 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.0299, 0, 0 ], [ 0, 5.9673, 0 ], [ 0, 0, 7.3856 ] ]
{ "object": { "SMILES": "C=Cc1cc(CN)ccn1", "gap": 5.145672912955001 }, "node": null }
[ [ 1.2845, -1.3557, -0.281 ], [ 2.4533, -1.0441, -0.2747 ], [ 6.5043, -0.0529, -0.2503 ], [ 5.5799, 0.9654, -0.0372 ], [ 3.1901, 1.7783, 0.1583 ], [ 2.6738, 2.3591, -1.1711 ], [ 6.0233, -1.3464, -0.4629 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.3122, 0, 0 ], [ 0, 6.0715, 0 ], [ 0, 0, 2.5254000000000003 ] ]
{ "object": { "SMILES": "C#Cc1ncccc1CCN", "gap": 5.24635503764 }, "node": null }
[ [ 0.9787, 1.1012, -0.117 ], [ 2.1497, 0.7992, -0.0728 ], [ 5.8433, 1.1228, 0.2419 ], [ 4.4989, 1.4677, 0.1824 ], [ 3.0244, -2.022, -0.358 ], [ 2.6118, -2.6613, 0.9802 ], [ 6.1827, -0.2224, 0.0974 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.2805, 0, 0 ], [ 0, 7.0462, 0 ], [ 0, 0, 2.6043 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1CCN", "gap": 5.178326575014999 }, "node": null }
[ [ 0.8314, -0.3052, 0.2526 ], [ 2.0301, -0.1795, 0.1475 ], [ 4.0714, 1.2219, 0.0907 ], [ 5.4522, 1.2945, -0.037 ], [ 7.6978, 0.1414, -0.3315 ], [ 8.376, -0.0698, 1.0334 ], [ 4.2749, -1.154, -0.1689 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 10.498099999999999, 0, 0 ], [ 0, 4.3995, 0 ], [ 0, 0, 2.8155 ] ]
{ "object": { "SMILES": "C#Cc1ccc(CCN)nc1", "gap": 5.259960730165 }, "node": null }
[ [ 0.7406, -0.0769, 0.0429 ], [ 1.9487, -0.1376, 0.0194 ], [ 6.4661, 2.0399, 0.0347 ], [ 6.7335, 2.603, -1.373 ], [ 4.1729, 0.9429, 0.0458 ], [ 4.0307, -1.453, -0.1 ], [ 6.0924, -0.4669, -0.0674 ], [ 3...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.2429, 0, 0 ], [ 0, 6.8846, 0 ], [ 0, 0, 2.8886 ] ]
{ "object": { "SMILES": "C#Cc1cncc(CCN)c1", "gap": 5.366085131859999 }, "node": null }
[ [ 0.9014, -0.1103, -0.0961 ], [ 2.1107, -0.0684, -0.0763 ], [ 4.2346, 1.2092, -0.0462 ], [ 4.3074, -1.1911, -0.0464 ], [ 3.5346, -0.0194, -0.0542 ], [ 5.6059, 1.175, -0.0215 ], [ 6.304, -0.0507, -0.0101 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 9, 7, 7, 1, 1, 1, 1, 1 ]
[ [ 8.3357, 0, 0 ], [ 0, 4.4782, 0 ], [ 0, 0, 0.293 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(F)c1", "gap": 4.960635494615 }, "node": null }
[ [ 0.899, 0.0134, -0.1158 ], [ 2.1064, 0.1028, -0.0503 ], [ 4.264, 1.3695, 0.1514 ], [ 5.617, 1.3183, 0.2135 ], [ 3.5307, 0.13, 0.0234 ], [ 4.2117, -1.066, -0.034 ], [ 5.6728, -1.1365, 0.0421 ], [ 6.41...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4524, 0, 0 ], [ 0, 5.33, 0 ], [ 0, 0, 0.4962 ] ]
{ "object": { "SMILES": "C#CC1=C[CH]NC([NH])=C1O", "gap": 3.87490123112 }, "node": null }
[ [ 0.966, -0.1067, 0.1398 ], [ 2.1747, -0.046, 0.0808 ], [ 5.7431, 1.1444, -0.041 ], [ 6.3823, -0.0551, -0.1503 ], [ 3.5916, -0.0365, 0.0048 ], [ 4.3149, 1.1421, 0.0378 ], [ 4.2846, -1.3278, -0.1118 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 7.5594, 0, 0 ], [ 0, 5.5662, 0 ], [ 0, 0, 0.4601 ] ]
{ "object": { "SMILES": "C#CC1=C([NH])N[CH]C=C1O", "gap": 4.008237017865 }, "node": null }
[ [ 1.0332, -0.0168, 0.0416 ], [ 2.2435, 0.0185, 0.0576 ], [ 4.3711, 1.2883, 0.0794 ], [ 4.4338, -1.1119, 0.0832 ], [ 3.6678, 0.0605, 0.0762 ], [ 5.7494, 1.2789, 0.1014 ], [ 6.4285, 0.0319, 0.1187 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3292, 0, 0 ], [ 0, 5.2684999999999995, 0 ], [ 0, 0, 0.3275 ] ]
{ "object": { "SMILES": "C#Cc1cnc(N)c(O)c1", "gap": 4.84906881591 }, "node": null }
[ [ 1.0132, -0.0646, -0.1921 ], [ 2.2217, -0.0397, -0.104 ], [ 4.3614, 1.2064, 0.1189 ], [ 5.7158, 1.183, 0.1472 ], [ 3.6443, -0.0402, -0.0046 ], [ 4.3314, -1.2421, -0.0466 ], [ 5.7987, -1.2717, 0.0494 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4491000000000005, 0, 0 ], [ 0, 5.306, 0 ], [ 0, 0, 0.9454 ] ]
{ "object": { "SMILES": "C#CC1=C[CH]NC([NH])=C1N", "gap": 3.84224756906 }, "node": null }
[ [ 0.9639, 0.2809, -0.0521 ], [ 2.1659, 0.1545, -0.0096 ], [ 4.4271, 1.136, 0.1681 ], [ 5.796, 0.9239, 0.2103 ], [ 4.1748, -1.2542, -0.0446 ], [ 3.5873, 0.0071, 0.0373 ], [ 5.5816, -1.3492, 0.0038 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.1876, 0, 0 ], [ 0, 5.5206, 0 ], [ 0, 0, 1.5433 ] ]
{ "object": { "SMILES": "C#Cc1ccnc(NN)c1", "gap": 4.65858912056 }, "node": null }
[ [ 0.9344, 0.0915, -0.0884 ], [ 2.1426, 0.043, -0.0608 ], [ 4.1884, -1.3296, 0.0271 ], [ 5.5694, -1.4119, 0.0627 ], [ 5.6191, 0.9855, -0.0216 ], [ 3.5714, -0.0641, -0.0276 ], [ 6.3308, -0.2294, 0.0374 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.6884, 0, 0 ], [ 0, 4.309699999999999, 0 ], [ 0, 0, 1.5693 ] ]
{ "object": { "SMILES": "C#Cc1ccc(NN)cn1", "gap": 4.827299707870001 }, "node": null }
[ [ 1.1733, -0.2197, -0.4305 ], [ 2.3683, -0.1496, -0.2607 ], [ 5.7562, 1.2778, 0.2995 ], [ 4.3711, 1.22, 0.1049 ], [ 6.4932, 0.108, 0.341 ], [ 3.7843, -0.0396, -0.0491 ], [ 5.8058, -1.1185, 0.1812 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.449800000000001, 0, 0 ], [ 0, 6.1013, 0 ], [ 0, 0, 1.509 ] ]
{ "object": { "SMILES": "C#Cc1cccc(NN)n1", "gap": 4.67491595159 }, "node": null }
[ [ 1.0327, -0.066, 0.113 ], [ 2.2387, 0.0078, 0.0464 ], [ 6.4539, -0.1435, -0.1179 ], [ 5.6857, -1.2553, -0.0362 ], [ 4.3875, 1.1939, -0.0996 ], [ 3.6599, 0.0455, -0.0303 ], [ 5.8369, 1.184, -0.2002 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.1809, 0, 0 ], [ 0, 5.4189, 0 ], [ 0, 0, 1.321 ] ]
{ "object": { "SMILES": "C#CC1=CC([N]N)=C[CH]N1", "gap": 3.70619064381 }, "node": null }
[ [ 0.8986, -0.0963, 0.1707 ], [ 2.1042, -0.0767, 0.0703 ], [ 4.2326, 1.1564, -0.0882 ], [ 4.2647, -1.2509, -0.1187 ], [ 6.2596, -0.1204, -0.2564 ], [ 3.5272, -0.0536, -0.048 ], [ 5.627, 1.1363, -0.2007 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.3596, 0, 0 ], [ 0, 5.3487, 0 ], [ 0, 0, 1.5796999999999999 ] ]
{ "object": { "SMILES": "C#Cc1cncc(NN)c1", "gap": 4.88172247797 }, "node": null }
[ [ 0.9237, 0.0603, 0.071 ], [ 2.1301, -0.0055, 0.0177 ], [ 4.3504, 1.0737, -0.0247 ], [ 5.7343, 0.927, -0.0821 ], [ 4.2115, -1.3227, -0.1271 ], [ 6.3355, -2.6826, -0.3283 ], [ 3.5554, -0.0833, -0.0454 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4651, 0, 0 ], [ 0, 5.9066, 0 ], [ 0, 0, 2.4181 ] ]
{ "object": { "SMILES": "C#Cc1ccnc(CN)c1", "gap": 5.03954851126 }, "node": null }
[ [ 0.9007, -0.0672, 0.2589 ], [ 2.1004, -0.0161, 0.1194 ], [ 6.2567, 0.0629, -0.2519 ], [ 5.5946, 1.2671, -0.0208 ], [ 5.4893, -1.0971, -0.3546 ], [ 3.4635, 2.5923, 0.3042 ], [ 4.2045, 1.2909, 0.0953 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4972, 0, 0 ], [ 0, 5.9589, 0 ], [ 0, 0, 2.6027 ] ]
{ "object": { "SMILES": "C#Cc1ncccc1CN", "gap": 5.368806270365001 }, "node": null }
[ [ 0.7538, -0.1194, 0.0797 ], [ 1.9585, -0.1671, -0.0125 ], [ 6.2846, 2.2823, -0.4933 ], [ 6.1091, -0.2458, -0.3417 ], [ 6.5246, 2.6496, -1.9692 ], [ 5.3257, -1.3958, -0.2382 ], [ 4.0957, 1.0247, -0.2284 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.8655, 0, 0 ], [ 0, 7.041499999999999, 0 ], [ 0, 0, 3.1969 ] ]
{ "object": { "SMILES": "C#Cc1cc(CCN)ccn1", "gap": 5.42595017897 }, "node": null }
[ [ 0.991, 0.1553, -0.2701 ], [ 2.1927, 0.0872, -0.1387 ], [ 5.741, 1.0878, 0.3641 ], [ 4.3637, 1.1852, 0.2057 ], [ 6.3184, -0.181, 0.3326 ], [ 3.5497, -2.5311, -0.2132 ], [ 3.6117, 0.0147, 0.0169 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 7.4601999999999995, 0, 0 ], [ 0, 5.7418, 0 ], [ 0, 0, 2.291 ] ]
{ "object": { "SMILES": "C#Cc1cccnc1CN", "gap": 5.08308672734 }, "node": null }
[ [ -0.7141, 1.1997, 0.0561 ], [ -0.7236, -1.1822, 0.024 ], [ 1.4487, 2.3697, 0.0453 ], [ 1.429, -2.3684, -0.0534 ], [ -1.4566, 0.0115, 0.0552 ], [ 0.6875, 1.1429, 0.0332 ], [ 0.6782, -1.1359, -0.0106 ], [ ...
[ 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 7, 8, 8, 1, 1, 1, 1 ]
[ [ 5.7971, 0, 0 ], [ 0, 6.7632, 0 ], [ 0, 0, 2.4942 ] ]
{ "object": { "SMILES": "N#Cc1cc(B(O)O)cc(C#N)n1", "gap": 5.45860384103 }, "node": null }
[ [ -1.2312, -0.7567, 0.054 ], [ -0.0474, -1.469, 0.1477 ], [ -1.1764, 0.6364, -0.0657 ], [ 1.1985, -0.8163, 0.1155 ], [ 0.0217, 1.3561, -0.0766 ], [ 1.2186, 0.6029, 0.0173 ], [ 2.4885, -1.5415, 0.1772 ], [...
[ 6, 6, 6, 6, 6, 6, 6, 5, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 5.7581, 0, 0 ], [ 0, 6.915, 0 ], [ 0, 0, 0.7081999999999999 ] ]
{ "object": { "SMILES": "O=C(O)c1cccc(B(O)O)c1O", "gap": 4.81641515385 }, "node": null }
[ [ -1.4783, -0.0569, 0.0356 ], [ -0.8579, 1.1832, 0.1385 ], [ 0.6837, -1.0941, -0.1773 ], [ -0.7117, -1.2162, -0.1376 ], [ 1.3537, 0.1294, -0.079 ], [ 0.5357, 1.2714, 0.0684 ], [ -1.2945, -2.5894, -0.2449 ],...
[ 6, 6, 6, 6, 6, 6, 6, 5, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.6517, 0, 0 ], [ 0, 6.795400000000001, 0 ], [ 0, 0, 1.176 ] ]
{ "object": { "SMILES": "O=C(O)c1ccc(O)c(B(O)O)c1", "gap": 5.444998148505 }, "node": null }
[ [ -1.3801, -0.0119, -0.0753 ], [ -0.7617, 1.2337, -0.068 ], [ 0.7565, -1.0794, -0.1239 ], [ -0.6408, -1.2074, -0.0955 ], [ 1.414, 0.1569, -0.1229 ], [ 0.6356, 1.3335, -0.085 ], [ 2.9141, 0.2169, -0.0877 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 5, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.418100000000001, 0, 0 ], [ 0, 6.9556000000000004, 0 ], [ 0, 0, 2.4848999999999997 ] ]
{ "object": { "SMILES": "O=C(O)c1cc(B(O)O)ccc1O", "gap": 5.35520057784 }, "node": null }
[ [ -0.7933, 1.2255, 0.291 ], [ -1.405, -0.0237, 0.165 ], [ 0.5809, 1.3592, 0.1336 ], [ 3.5302, -0.7413, -2.3717 ], [ 3.6544, -0.5832, -0.8471 ], [ 0.7561, -1.0142, -0.2715 ], [ -0.6321, -1.162, -0.1151 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.336, 0, 0 ], [ 0, 6.0739, 0 ], [ 0, 0, 4.336399999999999 ] ]
{ "object": { "SMILES": "NCCNc1cccc(B(O)O)c1", "gap": 4.944308663585 }, "node": null }
[ [ -0.6668, 1.0751, 0.0578 ], [ 1.3598, -0.1337, -0.4488 ], [ -1.3684, -0.12, 0.1584 ], [ 0.6722, -1.3342, -0.3516 ], [ 1.3913, 2.3943, -0.3429 ], [ 2.6668, 2.6423, -0.7017 ], [ -1.4133, -2.5778, 0.0547 ], ...
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 5, 7, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 6.9811, 0, 0 ], [ 0, 8.727, 0 ], [ 0, 0, 2.8009 ] ]
{ "object": { "SMILES": "N#Cc1ccc(/C=C/B(O)O)cc1", "gap": 4.541580164845 }, "node": null }
[ [ -1.4024, -0.0723, 0.0206 ], [ -0.4177, -1.0336, 0.023 ], [ -0.6375, -2.5152, -0.0434 ], [ 0.9078, 0.7588, 0.0363 ], [ 2.2991, 1.5234, 0.0539 ], [ 0.866, -0.5486, 0.0256 ], [ 0.1479, -3.2821, -0.5341 ], ...
[ 6, 6, 6, 6, 5, 7, 8, 8, 8, 8, 16, 1, 1, 1, 1 ]
[ [ 5.8945, 0, 0 ], [ 0, 6.6468, 0 ], [ 0, 0, 1.5257 ] ]
{ "object": { "SMILES": "O=C(O)c1csc(B(O)O)n1", "gap": 5.474930672060001 }, "node": null }