position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
-2.5592,
-0.8048,
0.049
],
[
-2.2311,
0.5038,
-0.3098
],
[
-1.5387,
-1.7141,
0.3334
],
[
-0.8963,
0.8994,
-0.381
],
[
-0.2041,
-1.3189,
0.2579
],
[
2.5179,
-0.0651,
0.7344
],
[
2.0103,
1.3113,
-1.1634
],
... | [
6,
6,
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
] | [
[
11.5778,
0,
0
],
[
0,
5.222300000000001,
0
],
[
0,
0,
4.9792000000000005
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1ccc(-c2ccccc2)cc1",
"gap": 2.6122929647999995
},
"node": null
} |
[
[
-0.6554,
1.1286,
0.3829
],
[
1.3359,
0.3011,
-0.7002
],
[
-1.2142,
-0.1455,
0.3494
],
[
0.7852,
-0.9734,
-0.7409
],
[
0.6192,
1.3625,
-0.1386
],
[
-0.4936,
-1.2079,
-0.2118
],
[
-2.871,
-3.5765,
0.8029
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1274,
0,
0
],
[
0,
7.8665,
0
],
[
0,
0,
3.0021
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1ccc(C(F)(F)F)cc1",
"gap": 3.0748865106499994
},
"node": null
} |
[
[
-1.9227,
-0.1359,
0.4525
],
[
-1.1186,
-1.0971,
1.0639
],
[
-1.3311,
0.8819,
-0.3022
],
[
0.2719,
-1.0537,
0.9352
],
[
0.0463,
0.9102,
-0.4206
],
[
0.8779,
-0.0394,
0.1867
],
[
3.8002,
-1.2425,
1.2798
],
... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3661,
0,
0
],
[
0,
5.2533,
0
],
[
0,
0,
3.3858
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1ccccc1F",
"gap": 2.990531216995
},
"node": null
} |
[
[
-0.9822,
1.3405,
-0.0491
],
[
-1.7268,
0.2269,
0.3438
],
[
0.3895,
1.2463,
-0.2711
],
[
0.3169,
-1.1107,
0.3005
],
[
-1.0502,
-0.9754,
0.5084
],
[
1.0441,
0.0178,
-0.0924
],
[
4.0776,
-1.7113,
0.19
],
[... | [
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5319,
0,
0
],
[
0,
5.6019000000000005,
0
],
[
0,
0,
3.0143
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1cccc(F)c1",
"gap": 2.9769255244699995
},
"node": null
} |
[
[
-2.5716,
-0.1168,
0.4475
],
[
-1.4938,
-0.6667,
1.1428
],
[
-2.3476,
0.508,
-0.7787
],
[
-0.2032,
-0.5954,
0.625
],
[
-1.057,
0.576,
-1.2945
],
[
0.0401,
0.0304,
-0.6061
],
[
3.5044,
-0.2721,
-0.2397
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1268,
0,
0
],
[
0,
3.9716000000000005,
0
],
[
0,
0,
4.9544999999999995
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1ccccc1Cl",
"gap": 2.98236780148
},
"node": null
} |
[
[
-1.1218,
1.0673,
-0.3808
],
[
-1.7678,
-0.0713,
0.1014
],
[
0.2635,
1.1099,
-0.5291
],
[
0.3983,
-1.1638,
0.3046
],
[
-0.9864,
-1.1762,
0.4366
],
[
1.0284,
-0.0115,
-0.1861
],
[
3.9672,
1.453,
-1.4056
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6472,
0,
0
],
[
0,
5.7886,
0
],
[
0,
0,
3.634
]
] | {
"object": {
"SMILES": "N=C([N][O])NNc1cccc(Cl)c1",
"gap": 3.0095791865299995
},
"node": null
} |
[
[
2.5863,
-5.9136,
-3.2547
],
[
9.1142,
-2.1815,
2.2328
],
[
6.3125,
-3.4558,
2.6572
],
[
8.7153,
-5.2312,
1.8095
],
[
2.4468,
-4.4693,
-2.7429
],
[
3.5707,
-3.5774,
-3.1953
],
[
4.4115,
-2.9164,
-2.3904
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.548399999999999,
0,
0
],
[
0,
5.4099,
0
],
[
0,
0,
8.0725
]
] | {
"object": {
"SMILES": "CC/C=C/C[C@H](O)C#C[Si](C)(C)C",
"gap": 6.996047096355
},
"node": null
} |
[
[
5.7043,
-2.3073,
-3.6718
],
[
3.0344,
-4.2155,
3.4577
],
[
5.8872,
-0.8246,
-3.4013
],
[
4.1268,
0.2134,
1.9576
],
[
4.7174,
-1.6488,
0.5445
],
[
3.5817,
-0.6506,
2.8906
],
[
4.173,
-2.5283,
1.4773
],
[... | [
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
] | [
[
4.457800000000001,
0,
0
],
[
0,
7.336600000000001,
0
],
[
0,
0,
9.0996
]
] | {
"object": {
"SMILES": "CCO/C(C=O)=C\\c1ccc(OC)cc1",
"gap": 3.80415162999
},
"node": null
} |
[
[
2.2154,
1.1697,
-2.5224
],
[
6.8534,
-3.0159,
-2.4609
],
[
6.1325,
-1.9373,
-2.0756
],
[
6.1988,
-4.2029,
-2.9659
],
[
4.679,
-1.948,
-2.1713
],
[
4.8519,
-4.2721,
-3.1076
],
[
3.9962,
-3.1226,
-2.8231
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7915,
0,
0
],
[
0,
8.3095,
0
],
[
0,
0,
3.4274
]
] | {
"object": {
"SMILES": "CO[C@@H]1[N]c2cccc([N+](=O)[O-])c2[N]C1=O",
"gap": 2.598687272275
},
"node": null
} |
[
[
3.5735,
0.3348,
1.4461
],
[
0.244,
4.0523,
-3.2476
],
[
2.7485,
-0.0787,
0.2217
],
[
2.6736,
2.2123,
-0.9394
],
[
2.327,
0.099,
-2.2743
],
[
2.9395,
2.9787,
-2.246
],
[
2.5626,
0.8826,
-3.5756
],
[
... | [
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
] | [
[
5.4851,
0,
0
],
[
0,
5.855,
0
],
[
0,
0,
7.6752
]
] | {
"object": {
"SMILES": "CC[C@H]1CC[C@@](O)([C@@H](C)O)CC1",
"gap": 8.62056678384
},
"node": null
} |
[
[
-0.7875,
0.2084,
0.2841
],
[
0.4354,
-0.387,
-0.4357
],
[
-0.8629,
1.7203,
0.2074
],
[
1.7463,
0.026,
0.2289
],
[
-2.1343,
2.3329,
0.7373
],
[
0.1836,
2.2831,
-0.2673
],
[
2.0241,
-0.2423,
1.3673
],
[
... | [
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
8,
8,
8,
15,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9381,
0,
0
],
[
0,
7.0803,
0
],
[
0,
0,
4.3136
]
] | {
"object": {
"SMILES": "O=C(O)CC/C(=N/OP(=O)(O)O)C(=O)O",
"gap": 5.562007104220001
},
"node": null
} |
[
[
2.6543,
4.0077,
1.0553
],
[
1.0424,
-0.9464,
2.3899
],
[
1.2915,
-2.2546,
2.8114
],
[
1.9437,
-0.2878,
1.5566
],
[
2.4491,
-2.9064,
2.3872
],
[
5.0183,
1.7376,
-2.5579
],
[
5.8464,
0.5171,
-2.2474
],
[
... | [
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,
1,
1,
1,
1
] | [
[
6.7689,
0,
0
],
[
0,
8.8583,
0
],
[
0,
0,
6.4695
]
] | {
"object": {
"SMILES": "CC(=O)O/C(=C\\c1ccccc1F)C1CC1",
"gap": 4.889885893485
},
"node": null
} |
[
[
4.9387,
0.7622,
4.2196
],
[
4.4227,
-0.3754,
3.3495
],
[
3.9301,
1.8713,
-1.5363
],
[
5.9126,
0.6674,
-2.5219
],
[
3.8159,
2.5979,
-2.6646
],
[
6.1459,
1.9455,
-3.3388
],
[
5.2844,
0.299,
-0.1469
],
[
... | [
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
] | [
[
3.9158,
0,
0
],
[
0,
4.9681,
0
],
[
0,
0,
10.98
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C1\\C=C[C@H](N)CC1",
"gap": 4.78376149179
},
"node": null
} |
[
[
-0.9469,
1.1664,
-0.3839
],
[
1.1367,
0.0009,
-0.62
],
[
-1.6433,
-0.0331,
-0.5508
],
[
0.4619,
-1.2055,
-0.7857
],
[
1.991,
2.5865,
1.1615
],
[
0.0715,
4.02,
1.2184
],
[
0.4521,
1.2093,
-0.412
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8063,
0,
0
],
[
0,
8.3098,
0
],
[
0,
0,
4.8291
]
] | {
"object": {
"SMILES": "OC1=N[C@H]2C[C@@H]1[C@H](c1ccc(Cl)cc1)C2",
"gap": 6.03548520409
},
"node": null
} |
[
[
-0.9019,
1.1946,
-0.552
],
[
1.0794,
-0.1479,
-0.3874
],
[
-1.6682,
0.0484,
-0.7755
],
[
0.3332,
-1.304,
-0.6044
],
[
1.7823,
2.5202,
1.4044
],
[
0.068,
4.1227,
0.9378
],
[
0.4821,
1.1224,
-0.3503
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1353,
0,
0
],
[
0,
8.2236,
0
],
[
0,
0,
4.055
]
] | {
"object": {
"SMILES": "OC1=N[C@@H]2C[C@H]1C[C@H]2c1ccc(Cl)cc1",
"gap": 6.05725431213
},
"node": null
} |
[
[
0.6597,
1.5478,
0.2699
],
[
2.6333,
1.9759,
-5.0757
],
[
0.6749,
-1.3535,
-2.3367
],
[
1.8899,
1.4944,
-3.8394
],
[
1.8978,
-0.4563,
-2.5047
],
[
2.527,
1.8735,
-2.4879
],
[
1.977,
0.7619,
-1.5649
],
[
... | [
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
] | [
[
4.0647,
0,
0
],
[
0,
6.3335,
0
],
[
0,
0,
7.2216000000000005
]
] | {
"object": {
"SMILES": "CO[C@@H]1[C@H](N)[C@@H](CO)O[C@@H]1CO",
"gap": 7.981099235165
},
"node": null
} |
[
[
0.9044,
0.1814,
0.3321
],
[
3.586,
-3.2379,
-1.5655
],
[
2.5551,
0.5194,
-2.4015
],
[
2.4357,
0.1438,
0.1497
],
[
2.964,
1.0294,
-1.0083
],
[
2.6916,
-0.9846,
-2.559
],
[
2.9648,
-1.2805,
-0.0204
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2833,
0,
0
],
[
0,
6.4495000000000005,
0
],
[
0,
0,
4.7186
]
] | {
"object": {
"SMILES": "C[C@H]1C(=O)[C@@]2(C)O[C@H]2C[C@H]1O",
"gap": 5.69262175246
},
"node": null
} |
[
[
0.514,
-0.7713,
-0.1346
],
[
2.0722,
1.0505,
-0.7601
],
[
1.8013,
0.6485,
3.0995
],
[
5.7149,
-1.9127,
3.9515
],
[
2.5021,
-2.0692,
1.5963
],
[
1.6941,
-0.169,
0.051
],
[
3.0104,
0.3799,
2.1813
],
[
... | [
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
] | [
[
6.733,
0,
0
],
[
0,
5.4479,
0
],
[
0,
0,
6.3676
]
] | {
"object": {
"SMILES": "C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1C",
"gap": 5.71983313751
},
"node": null
} |
[
[
1.0401,
0.0413,
-0.0997
],
[
3.1454,
0.0839,
1.3377
],
[
5.4624,
-0.6592,
-3.6921
],
[
4.3685,
-1.4223,
-2.9015
],
[
5.1261,
0.8265,
-3.9578
],
[
4.0751,
-0.6103,
-1.6525
],
[
4.6849,
1.5503,
-2.6551
],
... | [
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
] | [
[
5.7646,
0,
0
],
[
0,
4.9663,
0
],
[
0,
0,
6.87
]
] | {
"object": {
"SMILES": "CC1(C)O[C@H]2CC[C@@H](O)C(=O)[C@@H]2O1",
"gap": 5.766092492095
},
"node": null
} |
[
[
1.0393,
-0.0259,
-0.1871
],
[
3.0532,
-0.0752,
1.3739
],
[
4.994,
0.7719,
-3.8346
],
[
5.0575,
-0.7431,
-3.9595
],
[
4.5357,
1.4368,
-2.7641
],
[
4.7291,
-1.5315,
-2.6575
],
[
4.1519,
0.644,
-1.553
],
[... | [
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
] | [
[
5.7459999999999996,
0,
0
],
[
0,
5.0542,
0
],
[
0,
0,
6.6871
]
] | {
"object": {
"SMILES": "CC1(C)O[C@@H]2[C@H](O)CC=C[C@H]2O1",
"gap": 6.77019260044
},
"node": null
} |
[
[
1.0291,
0.1932,
2.8413
],
[
-2.6188,
5.1868,
-3.3312
],
[
-1.4422,
5.269,
-2.6964
],
[
-3.754,
4.5377,
-2.6679
],
[
1.2654,
2.7563,
0.2121
],
[
-1.3258,
4.7721,
-1.2868
],
[
0.0498,
3.274,
-0.0365
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.411099999999999,
0,
0
],
[
0,
6.3041,
0
],
[
0,
0,
8.056899999999999
]
] | {
"object": {
"SMILES": "COC(=O)/C=C1/O[C@H]2[CH]C=CN=C2[N]C1=O",
"gap": 3.39053857723
},
"node": null
} |
[
[
0.7844,
-0.6798,
-1.1284
],
[
1.9468,
-0.7165,
-1.4534
],
[
3.3597,
-0.7673,
-1.8265
],
[
4.2867,
-1.0154,
-0.6093
],
[
6.7755,
-0.3712,
-0.5968
],
[
5.7242,
-1.1191,
-1.0115
],
[
7.9716,
-0.83,
-1.3895
]... | [
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
] | [
[
10.693200000000001,
0,
0
],
[
0,
4.321,
0
],
[
0,
0,
4.867
]
] | {
"object": {
"SMILES": "C#CCCC1=C[C@H]2C(O)=NC(=N)NC2=N1",
"gap": 4.65314684355
},
"node": null
} |
[
[
0.8088,
0.4456,
-0.3528
],
[
2.0097,
0.3249,
-0.3129
],
[
3.4668,
0.1953,
-0.2826
],
[
4.175,
1.0626,
-1.3454
],
[
5.6958,
0.8795,
-1.3194
],
[
6.4114,
1.7633,
-2.3435
],
[
8.7429,
2.4412,
-3.1844
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.067599999999999,
0,
0
],
[
0,
5.1325,
0
],
[
0,
0,
5.1714
]
] | {
"object": {
"SMILES": "C#CCCCCC(=O)[CH][N][N]",
"gap": 4.666752536074999
},
"node": null
} |
[
[
0.6986,
0.2107,
-0.1363
],
[
8.5836,
0.4195,
4.8453
],
[
1.8925,
0.0676,
-0.0404
],
[
5.4485,
1.4759,
-3.3595
],
[
5.435,
0.0996,
-3.1366
],
[
4.7794,
2.3314,
-2.4784
],
[
4.7557,
-0.4214,
-2.0328
],
[
... | [
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
] | [
[
9.6769,
0,
0
],
[
0,
4.8995,
0
],
[
0,
0,
10.045200000000001
]
] | {
"object": {
"SMILES": "C#C[C@H](O/C=C/C(=O)OC)c1ccccc1",
"gap": 5.700785167975001
},
"node": null
} |
[
[
1.8635,
1.0182,
-1.6083
],
[
6.0666,
2.3146,
3.8807
],
[
3.8587,
2.3408,
2.6154
],
[
2.8038,
-0.1531,
-1.3731
],
[
4.7661,
-1.5486,
0.6261
],
[
6.2952,
0.2085,
-0.3388
],
[
6.2598,
-0.7473,
2.6374
],
[
... | [
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
] | [
[
6.204,
0,
0
],
[
0,
5.4588,
0
],
[
0,
0,
7.0267
]
] | {
"object": {
"SMILES": "CCO[C@H]1CC(=O)[C@]2(C(C)C)C[C@@H]2C1",
"gap": 6.059975450635
},
"node": null
} |
[
[
1.4736,
-2.2462,
1.0113
],
[
8.5441,
1.6286,
1.9931
],
[
2.3082,
1.0093,
3.0786
],
[
4.3798,
-0.4285,
3.297
],
[
1.9239,
-1.0629,
0.5902
],
[
7.5213,
1.6114,
0.8697
],
[
3.3801,
-0.7165,
0.4161
],
[
... | [
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
] | [
[
9.1071,
0,
0
],
[
0,
6.3231,
0
],
[
0,
0,
5.4327
]
] | {
"object": {
"SMILES": "C=CC[C@]1(C(C)C)C(=O)C[C@H]1OCC",
"gap": 5.76337135359
},
"node": null
} |
[
[
1.0842,
-0.8315,
2.9236
],
[
2.5276,
-0.3894,
3.1051
],
[
6.7729,
5.0546,
0.8349
],
[
5.7196,
5.0769,
-0.2804
],
[
8.2019,
5.3659,
0.3411
],
[
9.1939,
4.5325,
-1.8283
],
[
2.7744,
3.3535,
1.7199
],
[
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
9.1629,
0,
0
],
[
0,
7.8145999999999995,
0
],
[
0,
0,
6.4456
]
] | {
"object": {
"SMILES": "C=CCCCC[C@]12C[C@H]1C[C@@H](OCC)CC2=O",
"gap": 6.08990797419
},
"node": null
} |
[
[
-0.0311,
-0.1929,
-1.3441
],
[
10.6433,
0.7726,
0.364
],
[
1.4487,
-0.4159,
-1.2408
],
[
10.3262,
0.4665,
-1.11
],
[
2.3673,
0.5617,
-1.2498
],
[
4.4915,
-0.8137,
-1.0714
],
[
4.6217,
1.5851,
-1.1497
],
... | [
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
] | [
[
12.2272,
0,
0
],
[
0,
4.3946000000000005,
0
],
[
0,
0,
3.3136
]
] | {
"object": {
"SMILES": "C/C=C/c1ccc(OC(=O)CC)cc1",
"gap": 4.91981841704
},
"node": null
} |
[
[
4.8083,
1.6254,
4.1091
],
[
5.2961,
1.2266,
2.8621
],
[
3.4353,
1.7841,
4.299
],
[
4.4169,
0.9899,
1.8065
],
[
2.5546,
1.5446,
3.2429
],
[
-2.4088,
0.9146,
0.7803
],
[
-2.7084,
-1.018,
2.2158
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.993400000000001,
0,
0
],
[
0,
4.4376,
0
],
[
0,
0,
5.5027
]
] | {
"object": {
"SMILES": "N#Cc1ccc([CH]N([O])Cc2ccccc2)cc1",
"gap": 3.839526430555
},
"node": null
} |
[
[
-0.673,
1.1453,
-0.2674
],
[
1.3504,
-0.1125,
0.0002
],
[
-1.413,
-0.0347,
-0.2599
],
[
0.6232,
-1.2989,
0.0125
],
[
0.7182,
1.1274,
-0.1383
],
[
-0.7759,
-1.2783,
-0.1173
],
[
1.5442,
2.408,
-0.0989
],
... | [
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
] | [
[
4.9998000000000005,
0,
0
],
[
0,
9.2782,
0
],
[
0,
0,
5.7646
]
] | {
"object": {
"SMILES": "Nc1ccc([C@@H]2N=C(O)NC(S)=N2)cc1",
"gap": 5.13206722043
},
"node": null
} |
[
[
1.2644,
-0.3929,
1.0975
],
[
2.4293,
-1.0829,
1.7817
],
[
9.9985,
-0.2848,
0.5094
],
[
9.4859,
-0.6232,
1.7632
],
[
9.1275,
0.0543,
-0.5306
],
[
8.1084,
-0.6493,
1.9911
],
[
6.6591,
0.4036,
-1.2708
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.6916,
0,
0
],
[
0,
3.7408,
0
],
[
0,
0,
5.4199
]
] | {
"object": {
"SMILES": "CCO[C](S)[C]1C(=O)Cc2ccccc21",
"gap": 4.138851666104999
},
"node": null
} |
[
[
0.714,
1.2679,
-0.2371
],
[
0.7194,
-1.2946,
-0.1832
],
[
1.45,
-0.0062,
0.2139
],
[
-0.756,
1.1991,
0.2194
],
[
-0.7661,
-1.2159,
0.2612
],
[
0.8144,
1.3992,
-2.0505
],
[
1.5258,
-2.7614,
0.4512
],
[
... | [
6,
6,
6,
6,
6,
17,
17,
9,
9,
7,
8,
1,
1,
1,
1,
1
] | [
[
4.0877,
0,
0
],
[
0,
5.032,
0
],
[
0,
0,
3.6950000000000003
]
] | {
"object": {
"SMILES": "O=C1[C@@H](Cl)[C@@H](F)N[C@H](F)[C@@H]1Cl",
"gap": 5.5728916582400005
},
"node": null
} |
[
[
1.3176,
-2.3461,
-1.0685
],
[
6.3612,
5.0425,
4.318
],
[
4.0766,
-3.8856,
-1.4828
],
[
5.3796,
2.9755,
1.459
],
[
4.9353,
3.0439,
0.1983
],
[
4.6161,
-0.4823,
-0.7783
],
[
3.16,
-0.8318,
-0.4439
],
[
... | [
6,
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
] | [
[
6.3636,
0,
0
],
[
0,
10.267800000000001,
0
],
[
0,
0,
7.5936
]
] | {
"object": {
"SMILES": "COC(=O)/C=C/C(=O)OCC(=O)N(C)OC",
"gap": 4.830020846375
},
"node": null
} |
[
[
1.9724,
-0.8332,
0.4812
],
[
4.9447,
2.3678,
0.6182
],
[
3.3329,
-0.8855,
0.3856
],
[
3.8174,
0.43,
0.678
],
[
2.5998,
1.2081,
1.1096
],
[
2.6338,
2.5939,
0.4552
],
[
4.3554,
-2.3634,
-0.1667
],
[
4... | [
6,
6,
6,
6,
6,
6,
35,
7,
7,
8,
8,
1,
1,
1
] | [
[
4.6853,
0,
0
],
[
0,
5.5268999999999995,
0
],
[
0,
0,
2.3625000000000003
]
] | {
"object": {
"SMILES": "O=C1[N]C=NC2=C(Br)[CH]O[C@H]12",
"gap": 3.839526430555
},
"node": null
} |
[
[
-0.7946,
0.6444,
-1.2526
],
[
5.4211,
1.3469,
-3.2461
],
[
4.3142,
4.9405,
-3.272
],
[
2.1734,
4.8554,
-1.9871
],
[
5.7461,
3.8973,
-0.698
],
[
5.6804,
2.3829,
-0.9796
],
[
1.5931,
1.1845,
-1.8124
],
[
... | [
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,
1,
1,
1,
1
] | [
[
8.1304,
0,
0
],
[
0,
7.2587,
0
],
[
0,
0,
5.9368
]
] | {
"object": {
"SMILES": "C=C1CCCC(C)(C)[C@@H]1/C=C/C(C)=C\\C(=O)O",
"gap": 5.151115189965001
},
"node": null
} |
[
[
0.9329,
0.601,
-1.0152
],
[
3.8209,
1.949,
-2.8851
],
[
5.5562,
2.339,
-1.1456
],
[
1.9488,
1.4374,
4.4333
],
[
3.9077,
-1.0728,
-2.1279
],
[
2.775,
-1.0817,
-1.0823
],
[
3.7748,
1.1656,
0.9658
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0596,
0,
0
],
[
0,
5.628500000000001,
0
],
[
0,
0,
9.1593
]
] | {
"object": {
"SMILES": "C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)CCO",
"gap": 7.162036545159999
},
"node": null
} |
[
[
1.5568,
0.2176,
-0.3692
],
[
4.8262,
-1.3846,
4.1012
],
[
2.5057,
0.0312,
6.6029
],
[
0.8774,
1.3487,
5.2597
],
[
1.5521,
-2.5015,
5.0467
],
[
2.5916,
-2.4797,
3.9082
],
[
3.209,
0.4832,
1.5709
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8196,
0,
0
],
[
0,
6.6081,
0
],
[
0,
0,
9.2346
]
] | {
"object": {
"SMILES": "C=C1CCCC(C)(C)[C@@H]1CC[C@H](C)CC(=O)O",
"gap": 6.75930804642
},
"node": null
} |
[
[
2.2751,
-0.1563,
-0.1763
],
[
2.1869,
4.4413,
3.8108
],
[
5.1156,
5.7021,
1.9645
],
[
5.2316,
4.2932,
-0.0781
],
[
2.3134,
6.6671,
0.9992
],
[
1.4479,
5.6337,
1.7462
],
[
1.9174,
1.7774,
1.4677
],
[
... | [
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,
1,
1,
1,
1
] | [
[
8.033,
0,
0
],
[
0,
8.3348,
0
],
[
0,
0,
5.62
]
] | {
"object": {
"SMILES": "C=C1CCCC(C)(C)[C@@H]1CC[C@H](C)CCO",
"gap": 7.14570971413
},
"node": null
} |
[
[
1.9255,
0.2227,
-0.1499
],
[
0.9244,
1.397,
-0.1225
],
[
4.186,
-0.7761,
0.6818
],
[
3.2937,
0.4377,
0.4555
],
[
1.1453,
2.4828,
-1.1814
],
[
4.3854,
-1.1492,
2.0858
],
[
3.6282,
1.6312,
0.7852
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.246700000000001,
0,
0
],
[
0,
4.8736,
0
],
[
0,
0,
4.668200000000001
]
] | {
"object": {
"SMILES": "NC/C(CCC(=O)O)=N\\O",
"gap": 5.983783572495
},
"node": null
} |
[
[
5.3379,
-0.5984,
0.7846
],
[
1.2295,
-5.7461,
-2.0224
],
[
4.2668,
-1.6615,
1.0178
],
[
6.3068,
-4.2285,
-2.6956
],
[
6.1288,
-5.0167,
-1.5595
],
[
5.2664,
-3.4032,
-3.131
],
[
4.9182,
-4.9748,
-0.863
],
... | [
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
] | [
[
7.726,
0,
0
],
[
0,
6.9238,
0
],
[
0,
0,
6.034
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(=O)CC)[C@@H]1c1ccccc1",
"gap": 5.387854239899999
},
"node": null
} |
[
[
0.7013,
-1.2621,
-6.1533
],
[
9.4518,
0.5532,
-3.5154
],
[
8.7208,
-5.3127,
-3.9018
],
[
2.224,
-1.0941,
-6.1355
],
[
2.8318,
-1.24,
-4.734
],
[
4.3561,
-1.0709,
-4.7037
],
[
4.954,
-1.2409,
-3.2991
],
... | [
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
] | [
[
10.3452,
0,
0
],
[
0,
7.5011,
0
],
[
0,
0,
5.0196000000000005
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(C)=O)[C@@H]1CCCCCCC",
"gap": 5.41506562495
},
"node": null
} |
[
[
2.7714,
1.9274,
-1.0406
],
[
5.4959,
-3.2714,
-2.7613
],
[
4.6253,
-1.4865,
2.745
],
[
1.5338,
-1.6451,
-0.4869
],
[
1.5392,
-0.2631,
-0.6954
],
[
2.7302,
-2.348,
-0.3777
],
[
5.4805,
-4.7887,
-0.7674
],
... | [
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
] | [
[
5.927199999999999,
0,
0
],
[
0,
8.176,
0
],
[
0,
0,
7.2822
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(C)=O)[C@@H]1c1cccc(C)c1",
"gap": 5.36064285485
},
"node": null
} |
[
[
0.919,
1.192,
-3.9525
],
[
6.8607,
2.3542,
-0.9506
],
[
4.6912,
-3.1006,
-1.6061
],
[
3.4075,
0.7031,
-3.8919
],
[
2.2169,
0.7861,
-1.8123
],
[
8.0899,
0.4153,
-1.9519
],
[
4.5868,
0.4055,
-3.2142
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7469,
0,
0
],
[
0,
6.7999,
0
],
[
0,
0,
4.9907
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1",
"gap": 5.374248547375
},
"node": null
} |
[
[
4.0267,
2.4479,
-1.125
],
[
-1.6348,
2.2226,
-1.4084
],
[
1.2009,
4.9568,
2.6231
],
[
1.8427,
5.7673,
1.4214
],
[
0.864,
2.1351,
1.9586
],
[
3.5685,
1.2218,
-0.3558
],
[
0.8409,
3.6895,
1.8568
],
[
... | [
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
] | [
[
7.771599999999999,
0,
0
],
[
0,
6.347300000000001,
0
],
[
0,
0,
5.4387
]
] | {
"object": {
"SMILES": "COC(=O)[C@]1(/N=C(\\C)O)C[C@H]2CCO[C@@H]21",
"gap": 6.3810697942250005
},
"node": null
} |
[
[
2.9679,
-1.0262,
0.9062
],
[
2.985,
4.1477,
0.3095
],
[
1.4102,
1.1342,
4.9482
],
[
2.3236,
5.3138,
3.0153
],
[
0.7324,
3.3221,
1.2631
],
[
0.9574,
1.851,
0.8419
],
[
3.7091,
0.1951,
0.4013
],
[
2.5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6825,
0,
0
],
[
0,
7.7994,
0
],
[
0,
0,
6.1154
]
] | {
"object": {
"SMILES": "COC(=O)[C@@]1(/N=C(\\C)O)CC[C@@]1(C)OC",
"gap": 6.617808844160001
},
"node": null
} |
[
[
1.12,
0.2331,
-0.1958
],
[
6.4566,
-2.1756,
-1.1574
],
[
3.2219,
0.7526,
1.0609
],
[
3.7805,
0.1115,
-2.6778
],
[
2.9575,
-2.1468,
-2.7799
],
[
3.8266,
0.1642,
-4.0688
],
[
2.9925,
-2.1106,
-4.1756
],
[... | [
6,
6,
6,
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
] | [
[
6.712999999999999,
0,
0
],
[
0,
4.664,
0
],
[
0,
0,
8.3424
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1",
"gap": 5.357921716345
},
"node": null
} |
[
[
0.9773,
0.2288,
-0.1981
],
[
6.2179,
-2.5096,
-0.2828
],
[
3.3568,
-2.2075,
-4.335
],
[
3.816,
-0.9547,
-3.9196
],
[
2.8471,
-3.0993,
-3.3924
],
[
3.763,
-0.5942,
-2.5744
],
[
2.799,
-2.7378,
-2.0436
],
... | [
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
] | [
[
6.6888,
0,
0
],
[
0,
6.277,
0
],
[
0,
0,
6.8904000000000005
]
] | {
"object": {
"SMILES": "C=C1C=C[C@H](C(C)=O)[C@@H]1c1ccccc1",
"gap": 5.390575378405
},
"node": null
} |
[
[
-0.8866,
-1.8327,
-0.4159
],
[
5.3257,
-7.381,
4.3559
],
[
5.6114,
-6.086,
4.7896
],
[
4.8617,
-7.5837,
3.0523
],
[
5.4349,
-5.0054,
3.927
],
[
4.6847,
-6.5048,
2.1915
],
[
1.5749,
-2.5028,
-0.5665
],
[... | [
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
] | [
[
7.4990000000000006,
0,
0
],
[
0,
8.3614,
0
],
[
0,
0,
7.1272
]
] | {
"object": {
"SMILES": "CC(=O)/C=C/[C@@H]1C/C1=C\\c1ccccc1",
"gap": 4.66947367458
},
"node": null
} |
[
[
0.6928,
0.512,
-0.6394
],
[
7.1436,
1.2489,
-2.9354
],
[
2.1878,
0.3628,
-0.6934
],
[
3.0583,
1.2059,
-0.1303
],
[
5.1803,
2.4151,
-0.7259
],
[
6.7153,
2.3825,
-0.6918
],
[
5.1306,
-0.1074,
-0.8731
],
[... | [
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
] | [
[
9.0207,
0,
0
],
[
0,
4.3289,
0
],
[
0,
0,
4.3286999999999995
]
] | {
"object": {
"SMILES": "C/C=C/[C@@H]1CC[C@@](C)(N)[C@@H](O)C1",
"gap": 7.311699162935
},
"node": null
} |
[
[
1.7089,
-1.0369,
-0.2119
],
[
2.5916,
0.9289,
-1.5133
],
[
3.4786,
-1.1859,
2.6696
],
[
2.4294,
0.9008,
3.2328
],
[
3.2827,
-1.6361,
3.9763
],
[
2.2246,
0.4684,
4.5415
],
[
5.6599,
0.4162,
0.6548
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6707,
0,
0
],
[
0,
4.5252,
0
],
[
0,
0,
9.034099999999999
]
] | {
"object": {
"SMILES": "CC1(C)[C@@H](c2ccc(Cl)cc2)OC[C@H]2O[C@H]21",
"gap": 6.14433074429
},
"node": null
} |
[
[
1.3961,
-0.5749,
-0.7664
],
[
2.4077,
1.7105,
-1.067
],
[
3.2999,
-5.503,
3.9712
],
[
3.0438,
-0.8259,
2.9153
],
[
3.5177,
-2.3624,
1.1386
],
[
2.9807,
-1.8712,
3.8257
],
[
3.4568,
-3.4287,
2.0414
],
[
... | [
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
] | [
[
5.8164,
0,
0
],
[
0,
8.415000000000001,
0
],
[
0,
0,
7.7471
]
] | {
"object": {
"SMILES": "COc1ccc([C@H]2OC[C@H]3O[C@H]3C2(C)C)cc1",
"gap": 5.891264863325
},
"node": null
} |
[
[
1.1102,
-0.6499,
0.7756
],
[
3.4609,
-0.1592,
1.5
],
[
3.7739,
-0.8094,
-1.7866
],
[
0.7052,
2.8496,
-1.097
],
[
0.7787,
0.7525,
-2.2638
],
[
-0.3444,
3.283,
-1.9064
],
[
-0.2705,
1.1672,
-3.0846
],
[
... | [
6,
6,
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
] | [
[
7.271699999999999,
0,
0
],
[
0,
6.511799999999999,
0
],
[
0,
0,
6.2326999999999995
]
] | {
"object": {
"SMILES": "CC1(C)C=CCO[C@H]1c1ccc(Cl)cc1",
"gap": 6.08990797419
},
"node": null
} |
[
[
1.4272,
-0.7058,
1.0644
],
[
3.63,
0.3001,
1.7221
],
[
-2.2166,
1.8032,
-4.8042
],
[
4.3292,
-1.3125,
-1.147
],
[
0.8214,
1.9211,
-1.8613
],
[
1.2351,
-0.3997,
-2.2817
],
[
-0.1886,
1.9375,
-2.8261
],
[... | [
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
] | [
[
8.4531,
0,
0
],
[
0,
5.2405,
0
],
[
0,
0,
7.9994
]
] | {
"object": {
"SMILES": "COc1ccc([C@@H]2OCC=CC2(C)C)cc1",
"gap": 5.858611201265
},
"node": null
} |
[
[
2.6797,
1.7893,
2.2238
],
[
6.6223,
0.0754,
1.4467
],
[
6.5734,
1.8276,
-0.3615
],
[
4.1174,
1.3078,
2.3469
],
[
6.943,
2.5304,
2.0788
],
[
8.4644,
2.5839,
1.8228
],
[
6.2385,
1.5183,
1.1032
],
[
6.... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1356,
0,
0
],
[
0,
4.996,
0
],
[
0,
0,
4.2691
]
] | {
"object": {
"SMILES": "CCOC(C)(C)[C@H](N)C(=O)O",
"gap": 7.300814608915
},
"node": null
} |
[
[
0.5792,
1.257,
-0.2406
],
[
-2.9382,
-0.0078,
0.1403
],
[
-1.4676,
-0.0572,
-0.2511
],
[
1.4336,
0.074,
0.2266
],
[
-0.7519,
-1.2826,
0.3553
],
[
0.7165,
-1.2435,
-0.0957
],
[
0.7674,
-1.4445,
-1.4568
],
... | [
6,
6,
6,
6,
6,
6,
9,
9,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7452000000000005,
0,
0
],
[
0,
4.4531,
0
],
[
0,
0,
3.5037000000000003
]
] | {
"object": {
"SMILES": "OC[C@H]1NC[C@@H](O)C(F)(F)[C@H]1O",
"gap": 8.133482991445
},
"node": null
} |
[
[
1.2165,
-0.3221,
0.5549
],
[
5.5024,
-1.9697,
-1.5247
],
[
3.4502,
-3.2091,
0.9743
],
[
2.6504,
1.9273,
-1.176
],
[
2.6446,
-0.1457,
0.1398
],
[
4.8162,
-0.8707,
-0.7632
],
[
3.1914,
1.2709,
0.0239
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8432,
0,
0
],
[
0,
6.6558,
0
],
[
0,
0,
4.1575
]
] | {
"object": {
"SMILES": "COC1=C(C)[C@H](C#N)C(=O)N=C1C",
"gap": 4.541580164845
},
"node": null
} |
[
[
0.5771,
2.0708,
1.6398
],
[
1.2145,
1.4044,
0.414
],
[
1.3455,
3.7486,
-6.3043
],
[
2.6942,
3.9913,
-6.045
],
[
0.538,
3.181,
-5.314
],
[
3.2329,
3.6672,
-4.798
],
[
1.0772,
2.8586,
-4.0703
],
[
3.2... | [
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
] | [
[
6.2625,
0,
0
],
[
0,
6.6943,
0
],
[
0,
0,
9.8302
]
] | {
"object": {
"SMILES": "CC[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1CCO",
"gap": 6.560664935555
},
"node": null
} |
[
[
0.8599,
-0.0852,
-0.638
],
[
2.3423,
-0.1538,
-0.87
],
[
7.4257,
-0.144,
-1.4127
],
[
6.4387,
0.3757,
-2.2517
],
[
7.0836,
-0.5414,
-0.1192
],
[
2.3322,
3.5772,
4.6533
],
[
3.7049,
3.3054,
4.9173
],
[
... | [
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
] | [
[
8.0662,
0,
0
],
[
0,
5.0518,
0
],
[
0,
0,
9.107
]
] | {
"object": {
"SMILES": "C/C=C(\\CCn1cccc1)c1ccccc1",
"gap": 4.851789954415
},
"node": null
} |
[
[
0.9885,
-3.4687,
0.2579
],
[
2.7344,
-1.3897,
1.83
],
[
2.3078,
-2.8833,
-0.1619
],
[
7.3024,
1.9552,
-0.3053
],
[
7.6919,
1.739,
1.0467
],
[
5.6343,
-2.1308,
0.5824
],
[
4.3927,
-1.5399,
-0.1132
],
[
... | [
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
] | [
[
7.7894,
0,
0
],
[
0,
7.468299999999999,
0
],
[
0,
0,
4.4127
]
] | {
"object": {
"SMILES": "C/C=C(\\C)CCCn1cccc1",
"gap": 6.299435639075001
},
"node": null
} |
[
[
0.8294,
3.1373,
0.8409
],
[
1.3943,
0.2169,
1.6155
],
[
2.1845,
2.5611,
1.181
],
[
2.6421,
-1.6211,
5.295
],
[
1.8646,
-0.4874,
5.6665
],
[
3.8715,
0.8798,
1.8687
],
[
3.6237,
-1.1783,
4.4337
],
[
2... | [
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
] | [
[
5.182,
0,
0
],
[
0,
6.8297,
0
],
[
0,
0,
6.337
]
] | {
"object": {
"SMILES": "C/C=C(\\C)CCn1cccc1",
"gap": 6.021879511565
},
"node": null
} |
[
[
1.2638,
1.8756,
1.0684
],
[
1.8147,
0.8446,
3.987
],
[
2.5727,
1.8751,
1.8071
],
[
7.3221,
4.0918,
7.731
],
[
7.4303,
4.1516,
6.3264
],
[
4.976,
0.1652,
3.6578
],
[
4.2518,
1.5239,
3.596
],
[
6.934,... | [
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
] | [
[
7.2936000000000005,
0,
0
],
[
0,
6.3325000000000005,
0
],
[
0,
0,
9.3208
]
] | {
"object": {
"SMILES": "C/C=C(\\C)CCCn1ccc2ccccc21",
"gap": 5.24091276063
},
"node": null
} |
[
[
0.9101,
1.394,
-1.8159
],
[
3.0006,
2.8428,
0.0329
],
[
2.3156,
0.9598,
-1.5091
],
[
8.9622,
-2.0578,
-2.9501
],
[
7.6851,
-1.732,
-3.4511
],
[
9.5274,
-1.3362,
-1.9067
],
[
6.9483,
-0.6802,
-2.9179
],
... | [
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
] | [
[
10.325700000000001,
0,
0
],
[
0,
6.5266,
0
],
[
0,
0,
5.3726
]
] | {
"object": {
"SMILES": "C/C=C(\\C)CCn1ccc2ccccc21",
"gap": 5.205537960065
},
"node": null
} |
[
[
1.1959,
-1.0756,
0.395
],
[
2.9145,
0.5984,
7.5616
],
[
6.2827,
0.6982,
-0.7332
],
[
2.3571,
-0.3767,
-0.3318
],
[
3.0022,
0.6782,
0.5292
],
[
3.2131,
2.2654,
5.6755
],
[
3.9219,
0.0028,
5.3105
],
[
... | [
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
] | [
[
6.6707,
0,
0
],
[
0,
5.4237,
0
],
[
0,
0,
9.8938
]
] | {
"object": {
"SMILES": "CC/C=C(/Sc1ccc(C)cc1)[C@@H](C)O",
"gap": 5.521190026645001
},
"node": null
} |
[
[
7.2779,
-1.387,
-3.4463
],
[
8.0797,
-0.4507,
-2.5359
],
[
7.1816,
0.447,
-1.6754
],
[
7.588,
6.3503,
4.7087
],
[
7.9677,
1.4022,
-0.7543
],
[
8.1861,
5.2189,
4.151
],
[
6.4,
6.8407,
4.163
],
[
7.59... | [
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
] | [
[
4.2067000000000005,
0,
0
],
[
0,
9.77,
0
],
[
0,
0,
9.6908
]
] | {
"object": {
"SMILES": "CCCC/C=C(\\CO)Sc1ccccc1",
"gap": 5.548401411695
},
"node": null
} |
[
[
0.6706,
-0.0395,
1.5596
],
[
7.6323,
-5.124,
6.4513
],
[
2.1305,
-0.4853,
1.6817
],
[
2.6177,
-1.2646,
0.4418
],
[
4.0746,
-1.6316,
0.5281
],
[
6.4715,
-3.5091,
4.8768
],
[
7.8526,
-5.2265,
3.9275
],
[
... | [
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
] | [
[
8.6118,
0,
0
],
[
0,
6.7088,
0
],
[
0,
0,
7.6474
]
] | {
"object": {
"SMILES": "CCC/C=C(\\CO)Sc1ccc(C)cc1",
"gap": 5.20281682156
},
"node": null
} |
[
[
0.871,
0.1708,
-0.0369
],
[
3.0314,
0.0688,
1.2323
],
[
3.3359,
-2.3592,
-0.381
],
[
1.9561,
-1.4156,
-2.2515
],
[
7.0965,
1.7193,
2.0308
],
[
7.3254,
0.6887,
1.1162
],
[
6.216,
2.7499,
1.6983
],
[
... | [
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
] | [
[
7.620299999999999,
0,
0
],
[
0,
6.6393,
0
],
[
0,
0,
5.9747
]
] | {
"object": {
"SMILES": "CC1(C)OC([C@H](N)c2ccccc2)OC1(C)C",
"gap": 6.2368494534600005
},
"node": null
} |
[
[
2.9923,
3.2063,
-1.8357
],
[
2.1625,
2.0968,
-1.1815
],
[
2.3764,
0.7083,
-1.832
],
[
7.5156,
-4.4023,
-3.6375
],
[
6.1646,
-4.1039,
-3.4499
],
[
8.488,
-3.5125,
-3.1776
],
[
3.7076,
0.1062,
-1.4657
],
... | [
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
] | [
[
8.446299999999999,
0,
0
],
[
0,
9.469899999999999,
0
],
[
0,
0,
4.1596
]
] | {
"object": {
"SMILES": "CCC/C=C(\\CO)Sc1ccccc1",
"gap": 5.521190026645
},
"node": null
} |
[
[
0.7245,
-0.0268,
1.1397
],
[
1.9339,
-0.5934,
0.4526
],
[
5.48,
1.8979,
-2.4682
],
[
6.2323,
0.1547,
-3.9781
],
[
4.6579,
0.9774,
-1.8198
],
[
5.3911,
-0.7547,
-3.3387
],
[
1.2604,
-0.1785,
-1.9801
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3547,
0,
0
],
[
0,
4.7222,
0
],
[
0,
0,
6.6099
]
] | {
"object": {
"SMILES": "C/C=C(\\CO)Sc1ccc(Cl)cc1",
"gap": 5.390575378405
},
"node": null
} |
[
[
1.1137,
0.1633,
-1.097
],
[
1.2261,
1.8032,
4.0555
],
[
1.8224,
-0.7177,
-0.0497
],
[
5.295,
2.7762,
-3.1984
],
[
5.5246,
3.127,
-1.8654
],
[
4.8735,
1.4842,
-3.5109
],
[
5.3395,
2.1918,
-0.8486
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4733,
0,
0
],
[
0,
5.5348,
0
],
[
0,
0,
9.2949
]
] | {
"object": {
"SMILES": "CC[C](C(=O)OC)N([O])Cc1ccccc1",
"gap": 4.52797447232
},
"node": null
} |
[
[
4.8889,
0.6006,
0.0717
],
[
3.1487,
2.0434,
-0.9679
],
[
2.795,
-0.4694,
-0.7357
],
[
-1.9542,
-1.7073,
1.4686
],
[
-1.0372,
3.036,
2.0665
],
[
-2.7691,
-0.4956,
2.0083
],
[
-2.2562,
2.1026,
2.1419
],
[... | [
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
] | [
[
9.1359,
0,
0
],
[
0,
6.5052,
0
],
[
0,
0,
5.0845
]
] | {
"object": {
"SMILES": "CC(C)(C)/C(O)=N\\[C@@H]1CCCC2=C1CCC2",
"gap": 6.40556004077
},
"node": null
} |
[
[
0.4281,
0.2742,
-2.2745
],
[
6.1241,
7.1302,
0.5777
],
[
1.9119,
0.6209,
-2.4331
],
[
2.6648,
0.6455,
-1.0977
],
[
4.7722,
2.1467,
1.0158
],
[
4.9186,
0.8904,
0.1269
],
[
5.2847,
4.7394,
0.9062
],
[
... | [
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,
1,
1
] | [
[
7.0066,
0,
0
],
[
0,
8.5464,
0
],
[
0,
0,
5.3283000000000005
]
] | {
"object": {
"SMILES": "CCC[C@@H]1CC[C@@H]2C[C@H](C)C[C@H]3OC(=O)N1[C@@H]23",
"gap": 7.83143661739
},
"node": null
} |
[
[
1.7848,
-1.3352,
-0.023
],
[
9.9804,
3.0076,
-0.1521
],
[
6.866,
-1.3319,
-2.9969
],
[
3.295,
-1.076,
-0.0136
],
[
9.7266,
-0.8438,
0.4114
],
[
3.6427,
0.3812,
-0.3417
],
[
10.3341,
0.516,
0.0513
],
[
... | [
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,
1,
1
] | [
[
9.957799999999999,
0,
0
],
[
0,
6.249499999999999,
0
],
[
0,
0,
5.3887
]
] | {
"object": {
"SMILES": "CCC[C@@H]1CC[C@H]2[C@H](C)CCC[C@@H]2N1C(C)=O",
"gap": 6.77563487745
},
"node": null
} |
[
[
0.974,
-0.4884,
0.2646
],
[
2.5057,
-0.4896,
0.2248
],
[
3.0416,
0.3131,
-0.97
],
[
5.3385,
-0.8314,
-1.048
],
[
6.8557,
-0.6283,
-1.1555
],
[
6.4371,
-0.3168,
2.3731
],
[
7.648,
2.0516,
2.3068
],
[
... | [
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
] | [
[
8.135399999999999,
0,
0
],
[
0,
5.1067,
0
],
[
0,
0,
5.4252
]
] | {
"object": {
"SMILES": "CCC[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]3C[C@@H]3OC(=O)N1[C@H]23",
"gap": 7.668168307090001
},
"node": null
} |
[
[
0.9048,
1.9732,
-0.2581
],
[
3.1578,
-1.2147,
2.6702
],
[
-2.9418,
-0.9917,
-3.1501
],
[
-1.9978,
-1.9178,
-2.6981
],
[
-2.5597,
0.3296,
-3.3805
],
[
-0.6771,
-1.5292,
-2.4814
],
[
-1.2387,
0.723,
-3.1558
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8746,
0,
0
],
[
0,
5.623200000000001,
0
],
[
0,
0,
7.1246
]
] | {
"object": {
"SMILES": "COC(=O)[C](C)N([O])Cc1ccccc1",
"gap": 4.5198110568050005
},
"node": null
} |
[
[
3.8237,
0.5325,
-3.9634
],
[
5.6721,
3.9334,
4.9153
],
[
4.6336,
0.1869,
-2.952
],
[
6.0085,
3.6583,
3.4455
],
[
5.5154,
1.1075,
-2.2484
],
[
6.3255,
0.7536,
-1.2368
],
[
7.2378,
1.6829,
-0.4883
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0132,
0,
0
],
[
0,
5.4590000000000005,
0
],
[
0,
0,
9.9409
]
] | {
"object": {
"SMILES": "C=C/C=C/CC[C@@H](CCC)N1C(=O)COC1=O",
"gap": 5.374248547375
},
"node": null
} |
[
[
2.4722,
-3.4254,
3.1745
],
[
3.5497,
-2.663,
3.9303
],
[
6.3155,
-0.3508,
0.6146
],
[
10.5247,
1.1301,
-0.5718
],
[
7.4523,
-0.233,
-0.1022
],
[
9.5461,
0.697,
-1.6629
],
[
6.1549,
-1.5035,
1.5095
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.7821,
0,
0
],
[
0,
6.5943000000000005,
0
],
[
0,
0,
7.4133
]
] | {
"object": {
"SMILES": "CCOC(=O)C(=O)/C=C/SCCS",
"gap": 4.15245735863
},
"node": null
} |
[
[
3.7777,
-1.0757,
-0.4989
],
[
5.6863,
1.8506,
-3.2159
],
[
-0.8227,
2.3349,
-2.484
],
[
0.5156,
2.779,
-2.2162
],
[
-1.2167,
1.6389,
-1.385
],
[
2.6628,
1.0778,
0.2772
],
[
3.218,
0.2843,
-0.9035
],
[
... | [
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
] | [
[
8.658,
0,
0
],
[
0,
5.0591,
0
],
[
0,
0,
5.7444
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C)C[C@H](O)c1ccco1",
"gap": 6.356579547680001
},
"node": null
} |
[
[
0.9904,
-0.184,
-0.4174
],
[
3.4408,
2.2973,
2.6575
],
[
1.0861,
1.3935,
2.5489
],
[
4.3924,
-3.7476,
4.3203
],
[
4.2121,
-2.3657,
3.9717
],
[
3.5404,
-4.4543,
3.5315
],
[
3.0303,
-1.2725,
0.7165
],
[
... | [
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
] | [
[
4.7261999999999995,
0,
0
],
[
0,
8.751,
0
],
[
0,
0,
6.2776
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](c2ccco2)OC(C)(C)O1",
"gap": 6.3810697942250005
},
"node": null
} |
[
[
4.5644,
-0.269,
0.9815
],
[
-1.2268,
-3.5149,
0.2943
],
[
-0.1352,
-3.0089,
1.0768
],
[
-0.7449,
-3.6745,
-0.9668
],
[
2.6952,
-1.2413,
-0.4872
],
[
4.1579,
-0.7754,
-0.4031
],
[
2.3521,
-2.4528,
0.4002
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.824300000000001,
0,
0
],
[
0,
5.0147,
0
],
[
0,
0,
4.0242
]
] | {
"object": {
"SMILES": "C[C@H](O)C[C@H](O)c1ccco1",
"gap": 6.353858409175
},
"node": null
} |
[
[
0.6252,
0.2735,
-0.4784
],
[
3.0235,
2.5967,
2.7554
],
[
0.7949,
1.4138,
2.6804
],
[
6.9897,
-5.1544,
4.272
],
[
4.7258,
-1.8523,
2.8909
],
[
2.9538,
-3.3826,
2.3568
],
[
5.5099,
-2.9104,
3.3592
],
[
... | [
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
] | [
[
7.5821,
0,
0
],
[
0,
9.7014,
0
],
[
0,
0,
6.5333
]
] | {
"object": {
"SMILES": "COc1ccc([C@@H]2C[C@@H](C)OC(C)(C)O2)cc1",
"gap": 5.82867867771
},
"node": null
} |
[
[
1.4211,
2.5475,
-0.3052
],
[
1.9445,
1.5353,
-1.3107
],
[
6.2317,
0.4855,
2.1386
],
[
6.1357,
0.8726,
0.861
],
[
7.087,
1.138,
3.0784
],
[
4.2188,
1.1634,
-0.7483
],
[
5.2358,
0.1792,
-0.1221
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1783,
0,
0
],
[
0,
4.136,
0
],
[
0,
0,
6.0557
]
] | {
"object": {
"SMILES": "CCOC(=O)C(F)(F)/C=C/C#N",
"gap": 5.888543724820001
},
"node": null
} |
[
[
2.5708,
0.0786,
1.8202
],
[
4.0024,
-2.0438,
-1.789
],
[
2.8847,
5.5619,
-2.3032
],
[
-1.8917,
1.2833,
-1.9574
],
[
-0.8765,
1.6829,
-1.0297
],
[
-1.2668,
1.1425,
-3.1588
],
[
2.1158,
1.8343,
0.0384
],
... | [
6,
6,
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,
1,
1,
1,
1,
1,
1
] | [
[
7.9422,
0,
0
],
[
0,
9.1613,
0
],
[
0,
0,
6.6613
]
] | {
"object": {
"SMILES": "CC(=O)O[C@@H](C[C@H](C)OC(C)=O)c1ccco1",
"gap": 6.228686037945
},
"node": null
} |
[
[
2.2772,
-0.3645,
-1.7209
],
[
11.3258,
2.1473,
-0.1683
],
[
10.2859,
3.2255,
-0.3315
],
[
10.7117,
0.8436,
0.3642
],
[
8.9619,
2.9856,
-0.3412
],
[
9.4083,
0.5119,
-0.3793
],
[
3.2896,
1.8998,
-2.5793
],
... | [
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
] | [
[
10.5481,
0,
0
],
[
0,
5.5527999999999995,
0
],
[
0,
0,
4.8828
]
] | {
"object": {
"SMILES": "Cc1ccc(C/C=C2\\C=CCCC2)o1",
"gap": 5.12118266641
},
"node": null
} |
[
[
1.3693,
0.7756,
2.6481
],
[
8.248,
-2.4452,
-2.0785
],
[
7.9498,
-2.8023,
-0.7433
],
[
7.5288,
-1.4477,
-2.6956
],
[
6.9635,
-2.1442,
-0.0397
],
[
5.6898,
0.2026,
-2.6811
],
[
4.6234,
0.8052,
-2.0521
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1888,
0,
0
],
[
0,
5.6493,
0
],
[
0,
0,
7.3841
]
] | {
"object": {
"SMILES": "CO[C@H]1Cc2ccc3ccccc3c2/C1=N\\N",
"gap": 4.073544341985
},
"node": null
} |
[
[
3.0422,
0.3874,
1.5203
],
[
2.7141,
-2.0072,
-6.9252
],
[
2.0919,
-0.8389,
-6.4831
],
[
3.1684,
-2.9394,
-5.9892
],
[
1.926,
-0.6042,
-5.1186
],
[
3.0042,
-2.7038,
-4.6263
],
[
2.4238,
1.1551,
-0.7861
],
... | [
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
] | [
[
4.6238,
0,
0
],
[
0,
6.0509,
0
],
[
0,
0,
10.0885
]
] | {
"object": {
"SMILES": "C[C@@H]1C=C[C@@H]2CO[C@H]1C=C2c1ccccc1",
"gap": 5.172884298005
},
"node": null
} |
[
[
1.3065,
0.3696,
-2.8739
],
[
0.7395,
-0.5274,
0.0933
],
[
2.2261,
-0.4773,
-1.9872
],
[
3.4435,
-7.3008,
0.2961
],
[
4.5424,
-6.8284,
-0.4232
],
[
2.5908,
-6.3924,
0.9268
],
[
4.7828,
-5.4568,
-0.5098
],
... | [
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
] | [
[
5.6922,
0,
0
],
[
0,
10.5458,
0
],
[
0,
0,
7.0812
]
] | {
"object": {
"SMILES": "CC[C@@H](C)[C@@H](CCO)OCc1ccccc1",
"gap": 6.44365597984
},
"node": null
} |
[
[
-1.2674,
-1.7004,
0.7495
],
[
-0.8248,
-0.5158,
1.3436
],
[
-0.4451,
-2.3707,
-0.1574
],
[
0.4363,
-0.0077,
1.0411
],
[
0.8178,
-1.8648,
-0.4646
],
[
5.5501,
-4.1776,
-0.9281
],
[
5.8475,
-3.9243,
0.5071
... | [
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
] | [
[
9.128499999999999,
0,
0
],
[
0,
6.105700000000001,
0
],
[
0,
0,
3.6575999999999995
]
] | {
"object": {
"SMILES": "O=C1ON=C(c2ccccc2)/C1=C/C1CC1",
"gap": 4.247697206305
},
"node": null
} |
[
[
1.0846,
-1.1435,
1.0575
],
[
9.1546,
3.6501,
-0.3988
],
[
1.6142,
-0.8944,
-0.347
],
[
11.4752,
0.8078,
0.6303
],
[
10.5871,
-0.2492,
0.8435
],
[
10.9876,
2.0523,
0.2324
],
[
9.2258,
-0.0473,
0.6542
],
... | [
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
] | [
[
12.297600000000001,
0,
0
],
[
0,
6.1695,
0
],
[
0,
0,
3.0523
]
] | {
"object": {
"SMILES": "CCOC(=O)C(=O)/C=C/c1ccccc1C",
"gap": 3.899391477665
},
"node": null
} |
[
[
5.7703,
-1.8534,
-2.0931
],
[
7.7725,
-6.2662,
7.7479
],
[
4.6634,
-1.8218,
-1.3519
],
[
5.2019,
-4.4623,
4.9139
],
[
7.1479,
-3.5713,
3.809
],
[
6.0101,
-5.076,
5.8706
],
[
7.9554,
-4.179,
4.7595
],
[
... | [
6,
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,
1,
1
] | [
[
6.578799999999999,
0,
0
],
[
0,
6.8362,
0
],
[
0,
0,
11.3829
]
] | {
"object": {
"SMILES": "C=CCOC(=O)[C]([N][N])c1ccc(OC)cc1",
"gap": 3.5619703030449994
},
"node": null
} |
[
[
0.9491,
-0.1296,
-0.2713
],
[
4.9636,
2.5038,
-1.4309
],
[
2.7124,
2.7182,
0.4714
],
[
2.4262,
0.1089,
0.0548
],
[
4.4728,
1.3316,
-0.5915
],
[
2.9563,
1.496,
-0.3873
],
[
4.4518,
3.8515,
-0.9069
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7466,
0,
0
],
[
0,
6.5954,
0
],
[
0,
0,
3.9574
]
] | {
"object": {
"SMILES": "C[C@@H]1[C@H]2COC(=O)C[C@@H]2[C@H]2O[C@@H]12",
"gap": 7.273603223864999
},
"node": null
} |
[
[
2.1839,
-0.8759,
-2.1483
],
[
6.6814,
3.7043,
-6.3138
],
[
7.5349,
3.9687,
-5.2428
],
[
5.6379,
2.7882,
-6.1562
],
[
7.3436,
3.3212,
-4.0202
],
[
5.4544,
2.1371,
-4.9375
],
[
0.5914,
0.9135,
-1.3359
],
... | [
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
] | [
[
8.4843,
0,
0
],
[
0,
6.2148,
0
],
[
0,
0,
7.5165
]
] | {
"object": {
"SMILES": "C[C@@H](CC=O)CCOCc1ccccc1",
"gap": 6.070860004655
},
"node": null
} |
[
[
1.3013,
0.415,
0.7042
],
[
6.0393,
-1.3659,
0.2592
],
[
4.7002,
-1.5471,
-1.8591
],
[
3.6985,
-2.7083,
4.3303
],
[
3.3349,
-3.5311,
3.2639
],
[
3.9628,
-1.3572,
4.0959
],
[
3.2386,
-3.0042,
1.9748
],
[
... | [
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
] | [
[
6.286499999999999,
0,
0
],
[
0,
7.3295,
0
],
[
0,
0,
7.793900000000001
]
] | {
"object": {
"SMILES": "CC1=C(O)C(=O)C(C)(C)[C@H]1c1ccccc1",
"gap": 5.238191622125001
},
"node": null
} |
[
[
0.3466,
-1.0736,
0.4744
],
[
1.9654,
-2.3113,
-1.0653
],
[
0.9488,
-0.0683,
-4.6984
],
[
3.9948,
1.8264,
-8.8477
],
[
4.4651,
2.6937,
-7.8584
],
[
3.2731,
0.6884,
-8.4821
],
[
4.2085,
2.4242,
-6.5176
],
... | [
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
] | [
[
5.5756,
0,
0
],
[
0,
6.54,
0
],
[
0,
0,
11.2029
]
] | {
"object": {
"SMILES": "C/C(=C\\c1ccccc1)C(=O)C(=O)C(C)C",
"gap": 4.00551587936
},
"node": null
} |
[
[
5.1866,
-2.1696,
0.1431
],
[
5.07,
7.1758,
2.7268
],
[
5.8522,
6.3867,
1.8519
],
[
3.9289,
6.6547,
3.2968
],
[
5.4891,
5.0891,
1.5542
],
[
2.3477,
4.7628,
3.5932
],
[
1.9479,
3.4715,
3.3258
],
[
2.4... | [
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,
1,
1
] | [
[
5.7018,
0,
0
],
[
0,
11.0238,
0
],
[
0,
0,
5.4502
]
] | {
"object": {
"SMILES": "CC(=O)O[C@H]1Cc2ccc3ccccc3c2C1=O",
"gap": 4.258581760324999
},
"node": null
} |
[
[
0.7999,
-0.1268,
-0.1062
],
[
6.5654,
-1.0834,
3.5774
],
[
3.062,
-1.1958,
-0.3171
],
[
2.9459,
1.1857,
0.1462
],
[
6.804,
1.7297,
-0.1999
],
[
2.3074,
-0.0725,
-0.0935
],
[
6.5007,
0.254,
0.093
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8169,
0,
0
],
[
0,
4.808999999999999,
0
],
[
0,
0,
5.388400000000001
]
] | {
"object": {
"SMILES": "COC(=O)[C@@H]1CSc2cc(C)cc(=O)n21",
"gap": 4.704848475145
},
"node": null
} |
[
[
0.7239,
0.973,
0.903
],
[
5.5937,
-4.4782,
4.8619
],
[
2.2161,
0.919,
1.2487
],
[
2.8392,
-0.4531,
0.9552
],
[
5.6845,
-5.411,
2.5026
],
[
4.809,
-0.42,
2.6679
],
[
4.5843,
-1.7044,
3.5082
],
[
5.32... | [
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,
1,
1
] | [
[
6.6248000000000005,
0,
0
],
[
0,
8.363,
0
],
[
0,
0,
7.2042
]
] | {
"object": {
"SMILES": "CCC[C@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@H]2C)OC(=O)N13",
"gap": 7.763408154765
},
"node": null
} |
[
[
1.0056,
-0.6156,
0.7593
],
[
3.3925,
-0.2979,
1.4649
],
[
3.6262,
-0.8544,
-1.8428
],
[
-0.2322,
3.4804,
-1.767
],
[
-0.289,
1.4093,
-3.0263
],
[
0.7915,
2.9585,
-0.9833
],
[
0.7348,
0.9018,
-2.2317
],
... | [
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
] | [
[
7.7688,
0,
0
],
[
0,
6.7559000000000005,
0
],
[
0,
0,
6.574300000000001
]
] | {
"object": {
"SMILES": "CC1(C)C=CCO[C@H]1c1ccc(C#N)cc1",
"gap": 5.466767256544999
},
"node": null
} |
[
[
1.0303,
-0.4656,
0.9515
],
[
3.3627,
0.1819,
1.6176
],
[
3.7865,
-1.289,
-1.3762
],
[
0.7582,
2.4499,
-1.7638
],
[
0.8499,
0.1178,
-2.366
],
[
-0.2386,
2.6723,
-2.7085
],
[
-0.1465,
0.3192,
-3.318
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.362399999999999,
0,
0
],
[
0,
6.0055,
0
],
[
0,
0,
7.4099
]
] | {
"object": {
"SMILES": "CC1(C)C=CCO[C@H]1c1ccc([N+](=O)[O-])cc1",
"gap": 4.582397242420001
},
"node": null
} |
[
[
1.4993,
0.9245,
-0.6504
],
[
-0.9253,
-0.5388,
1.1925
],
[
-0.1918,
-2.8099,
1.3775
],
[
1.5686,
-0.1923,
0.3886
],
[
0.5119,
-0.1204,
1.5173
],
[
0.8223,
-2.4714,
2.1942
],
[
1.0899,
-1.051,
2.6042
],
... | [
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
] | [
[
5.6645,
0,
0
],
[
0,
6.3568999999999996,
0
],
[
0,
0,
4.9704999999999995
]
] | {
"object": {
"SMILES": "C[C@H]1[C@H](O)[C@@H]2OC(=O)[C]3[CH]OC[C@H]1[C@@H]32",
"gap": 5.7824193231250005
},
"node": null
} |
[
[
0.5771,
-1.9165,
0.0036
],
[
1.5163,
0.4889,
-0.9475
],
[
7.726,
-4.2459,
1.6427
],
[
7.1952,
-3.5937,
-1.3271
],
[
8.7546,
-1.6141,
0.4511
],
[
4.6194,
-1.9068,
0.0762
],
[
3.379,
-1.2607,
0.3955
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
16,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9552,
0,
0
],
[
0,
6.0801,
0
],
[
0,
0,
4.754300000000001
]
] | {
"object": {
"SMILES": "C[S](C)[CH]/C=C/[Si](C)(C)C",
"gap": 4.732059860195
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.