position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.3079,
2.6083,
0.6484
],
[
-1.149,
2.3604,
0.2263
],
[
1.3249,
1.8783,
-0.2462
],
[
-1.6495,
0.9241,
0.4167
],
[
1.631,
0.4222,
0.128
],
[
0.7769,
-1.8498,
0.5219
],
[
-0.8148,
-0.1876,
-0.2332
],
[
... | [
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
] | [
[
4.9609000000000005,
0,
0
],
[
0,
7.2326999999999995,
0
],
[
0,
0,
3.6406
]
] | {
"object": {
"SMILES": "O[C@@H]1[C@H]2CCCCCN2C[C@@H]1O",
"gap": 6.832778786055
},
"node": null
} |
[
[
1.7738,
-1.918,
1.6106
],
[
3.3534,
0.0449,
-2.3544
],
[
3.4406,
-0.0175,
-1.0245
],
[
1.56,
-3.2463,
-2.9924
],
[
1.7375,
-1.9633,
-4.9624
],
[
2.8936,
-1.1578,
-3.1233
],
[
2.013,
-2.017,
-2.2146
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.1315,
0,
0
],
[
0,
4.8244,
0
],
[
0,
0,
8.061499999999999
]
] | {
"object": {
"SMILES": "CO[C@@H]1C=C[C@@H]2OCOC[C@H]2O1",
"gap": 6.718490968845
},
"node": null
} |
[
[
3.6119,
2.6198,
1.9499
],
[
2.3816,
-5.6076,
-2.8177
],
[
2.8176,
-4.3062,
-3.0795
],
[
2.5579,
-6.1525,
-1.5456
],
[
5.0983,
0.7306,
4.5024
],
[
4.1369,
0.7883,
3.5666
],
[
3.4322,
-3.5572,
-2.0771
],
... | [
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
] | [
[
4.2268,
0,
0
],
[
0,
10.532499999999999,
0
],
[
0,
0,
10.8263
]
] | {
"object": {
"SMILES": "C[C@@H](/C=C/C=O)[C@H](O)COCc1ccccc1",
"gap": 5.243633899135
},
"node": null
} |
[
[
0.7549,
0.2004,
0.7344
],
[
8.1894,
-3.5385,
0.7281
],
[
6.9311,
-3.9408,
-0.075
],
[
8.8444,
-2.2041,
0.3287
],
[
5.5872,
-3.5266,
0.5464
],
[
8.0001,
-0.9453,
0.5678
],
[
4.3849,
-4.008,
-0.2807
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.665899999999999,
0,
0
],
[
0,
7.9817,
0
],
[
0,
0,
3.1182
]
] | {
"object": {
"SMILES": "C[C@@H]1CCCCCCCCCCCCCNC1",
"gap": 7.3470739635
},
"node": null
} |
[
[
3.7631,
0.5318,
6.9985
],
[
1.9844,
7.8677,
5.5224
],
[
2.8302,
6.9128,
4.9544
],
[
0.6419,
7.9082,
5.1456
],
[
2.337,
6.0069,
4.0153
],
[
0.1541,
7.0011,
4.2037
],
[
1.2665,
2.8816,
3.6491
],
[
1.4... | [
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
] | [
[
5.5842,
0,
0
],
[
0,
9.033800000000001,
0
],
[
0,
0,
7.247
]
] | {
"object": {
"SMILES": "COC(=O)/C=C/[C@H](O)[C@H](N)c1ccccc1",
"gap": 5.548401411695
},
"node": null
} |
[
[
1.8683,
-0.4232,
4.4803
],
[
10.5278,
-0.9784,
2.073
],
[
2.0344,
0.669,
3.6279
],
[
2.7871,
-1.4743,
4.4392
],
[
9.5752,
-1.8037,
2.6749
],
[
10.2161,
-0.3189,
0.8832
],
[
3.112,
0.7064,
2.7414
],
[
... | [
6,
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
] | [
[
10.4771,
0,
0
],
[
0,
5.4459,
0
],
[
0,
0,
7.7011
]
] | {
"object": {
"SMILES": "c1ccc(CN[C@@H](c2ccccc2)[C@@H]2CO2)cc1",
"gap": 6.010994957545
},
"node": null
} |
[
[
2.9433,
0.8438,
0.5798
],
[
7.2563,
-6.6249,
-0.9196
],
[
6.3406,
-7.7837,
-0.497
],
[
6.6792,
-5.2852,
-0.4413
],
[
4.0409,
-3.8221,
0.957
],
[
4.563,
-2.6901,
-1.0959
],
[
3.5157,
-2.6467,
1.4761
],
[... | [
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
] | [
[
5.9358,
0,
0
],
[
0,
11.0946,
0
],
[
0,
0,
4.5844000000000005
]
] | {
"object": {
"SMILES": "COc1ccc([C@H]2CCC[C@@H](CO)O2)cc1",
"gap": 5.83412095472
},
"node": null
} |
[
[
-0.5651,
-0.0595,
0.4462
],
[
8.2396,
-1.3453,
-0.3146
],
[
2.7874,
-1.916,
-0.1773
],
[
1.3049,
-1.575,
-0.4489
],
[
3.8344,
-0.9441,
-0.789
],
[
4.0562,
0.6999,
1.2696
],
[
6.7551,
-0.7359,
1.42
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.2303,
0,
0
],
[
0,
5.0344999999999995,
0
],
[
0,
0,
3.6860999999999997
]
] | {
"object": {
"SMILES": "COCO[C@H]1CCC[C@@H](C)OC(=O)C1",
"gap": 7.170199960675
},
"node": null
} |
[
[
2.2708,
-1.2236,
-2.5236
],
[
5.3195,
-1.629,
4.8025
],
[
1.0851,
-1.8992,
0.3274
],
[
0.268,
-1.7746,
-0.9766
],
[
2.0238,
-3.1134,
0.3761
],
[
3.6987,
-4.4661,
1.7761
],
[
4.0418,
-1.4081,
2.8392
],
[... | [
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,
1,
1,
1,
1
] | [
[
6.7539,
0,
0
],
[
0,
6.9011,
0
],
[
0,
0,
8.7811
]
] | {
"object": {
"SMILES": "COCO[C@@H](CCC[C@H](C)O)CC(=O)O",
"gap": 7.53211138184
},
"node": null
} |
[
[
0.2633,
0.9905,
0.178
],
[
4.2497,
-3.0378,
-0.9729
],
[
4.4758,
-4.2027,
-0.2218
],
[
3.284,
1.91,
1.9625
],
[
4.6675,
1.5006,
1.3091
],
[
2.0942,
-0.2487,
-0.8847
],
[
4.0143,
-1.8561,
-0.2933
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9456999999999995,
0,
0
],
[
0,
8.5235,
0
],
[
0,
0,
4.9451
]
] | {
"object": {
"SMILES": "CN1C[C@@H]2c3ccc(Cl)nc3O[C@@]23CC[C@H]13",
"gap": 5.300777807739999
},
"node": null
} |
[
[
1.6627,
-1.0648,
-0.7263
],
[
2.936,
-0.5068,
-0.5256
],
[
-2.99,
2.0678,
0.9369
],
[
-2.3898,
1.9628,
-0.5245
],
[
-1.3813,
-1.3239,
1.1297
],
[
0.5592,
-0.3482,
-0.2968
],
[
-0.9184,
-0.5853,
-0.2433
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6532,
0,
0
],
[
0,
4.9161,
0
],
[
0,
0,
3.8143
]
] | {
"object": {
"SMILES": "Clc1ccc2c(n1)O[C@]13CC[C@@H]1NC[C@H]23",
"gap": 5.287172115215
},
"node": null
} |
[
[
0.8474,
0.4083,
-0.6042
],
[
2.5638,
-1.3052,
-0.0808
],
[
9.5146,
-0.2467,
-0.0379
],
[
9.0296,
0.9854,
-0.4493
],
[
8.6029,
-1.2917,
0.1448
],
[
5.228,
2.3137,
0.3827
],
[
3.1256,
1.1072,
-0.1466
],
[... | [
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
] | [
[
10.4183,
0,
0
],
[
0,
6.694,
0
],
[
0,
0,
2.8967
]
] | {
"object": {
"SMILES": "CN(C)[CH][C]1CC(O)=Nc2cccnc2C1=O",
"gap": 4.361985023515
},
"node": null
} |
[
[
-1.5806,
1.2121,
-0.0842
],
[
-1.6156,
-0.1108,
-0.3377
],
[
-0.2824,
-0.6911,
-0.7249
],
[
0.5,
-1.3245,
0.4571
],
[
0.7931,
0.448,
-0.7833
],
[
-2.8201,
-0.9793,
-0.3776
],
[
1.6716,
-0.3053,
0.2787
],
... | [
6,
6,
6,
6,
6,
6,
6,
17,
17,
8,
8,
8,
16,
1,
1,
1,
1
] | [
[
6.959099999999999,
0,
0
],
[
0,
4.1979,
0
],
[
0,
0,
3.4671000000000003
]
] | {
"object": {
"SMILES": "O=C(O)C1=CS[C@@H]2[C@H]1C(=O)C2(Cl)Cl",
"gap": 4.50620536428
},
"node": null
} |
[
[
1.4215,
-0.6847,
0.0568
],
[
-0.1051,
2.29,
3.5227
],
[
6.1483,
-1.4703,
1.8269
],
[
3.0126,
3.9013,
2.271
],
[
2.4715,
3.1737,
1.0141
],
[
1.945,
3.6421,
3.3641
],
[
2.1282,
0.8167,
2.0097
],
[
4.1... | [
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
] | [
[
7.8419,
0,
0
],
[
0,
7.7193000000000005,
0
],
[
0,
0,
4.956
]
] | {
"object": {
"SMILES": "COCO[C@@H](C)C[C@@H]1CCCN1C",
"gap": 7.35795851752
},
"node": null
} |
[
[
3.7864,
-0.4895,
0.1503
],
[
2.4663,
1.0252,
-4.2714
],
[
2.8583,
5.7061,
1.6555
],
[
3.6992,
4.4497,
1.3583
],
[
2.4767,
6.5903,
0.4588
],
[
3.7735,
2.0132,
0.6138
],
[
1.8131,
0.4286,
-2.0865
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8578,
0,
0
],
[
0,
8.8622,
0
],
[
0,
0,
7.5165
]
] | {
"object": {
"SMILES": "COCO[C@@H](C)C[C@H](O)CCCO",
"gap": 8.07089680583
},
"node": null
} |
[
[
0.7983,
-0.0667,
-0.8402
],
[
2.3333,
-0.2023,
1.1791
],
[
5.1066,
-2.0623,
-1.2636
],
[
5.2144,
0.8516,
-3.4686
],
[
4.9893,
1.2359,
-2.2042
],
[
3.668,
-1.1393,
-3.1369
],
[
4.7002,
-0.4339,
-4.0049
],
... | [
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
] | [
[
5.8186,
0,
0
],
[
0,
5.284,
0
],
[
0,
0,
6.6966
]
] | {
"object": {
"SMILES": "CC1(C)O[C@@H]2C=CC(=O)C[C@]2(C)O1",
"gap": 4.889885893485
},
"node": null
} |
[
[
1.4268,
0.516,
-1.2665
],
[
2.4465,
-1.3756,
-0.0355
],
[
7.8533,
-1.0823,
3.5193
],
[
7.8106,
-2.4761,
3.5147
],
[
5.0732,
1.9901,
1.531
],
[
6.3106,
-2.5121,
1.7922
],
[
3.3516,
0.9214,
0.1559
],
[
... | [
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
] | [
[
8.0424,
0,
0
],
[
0,
5.8307,
0
],
[
0,
0,
6.5122
]
] | {
"object": {
"SMILES": "CN(C)[CH][C]1CC(=O)Nc2ccncc2C1=O",
"gap": 3.986467909825
},
"node": null
} |
[
[
0.3522,
0.084,
-0.8895
],
[
6.535,
-0.3533,
-1.1927
],
[
2.9572,
-3.6512,
-1.3296
],
[
2.4615,
1.2814,
-0.0703
],
[
3.144,
1.6561,
-1.3933
],
[
3.6808,
-0.7884,
-1.5558
],
[
6.2841,
2.0831,
-1.7814
],
[... | [
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
] | [
[
7.8029,
0,
0
],
[
0,
7.5668,
0
],
[
0,
0,
4.0783
]
] | {
"object": {
"SMILES": "CC(=O)C1=C[C@H]([C@@H](C)CO)CC[C@H]1C",
"gap": 5.298056669235
},
"node": null
} |
[
[
6.6055,
0.9958,
-2.6668
],
[
4.6694,
1.3086,
-1.0548
],
[
3.4591,
-6.9447,
-3.6344
],
[
4.752,
-5.6582,
-2.0474
],
[
3.235,
-4.5458,
-3.5204
],
[
5.5415,
-4.3677,
-1.8582
],
[
3.9752,
-3.2195,
-3.3409
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9830000000000005,
0,
0
],
[
0,
9.9773,
0
],
[
0,
0,
4.3919
]
] | {
"object": {
"SMILES": "CC(C)/C=N/N1CCN(C)CC1",
"gap": 6.128003913260001
},
"node": null
} |
[
[
2.3897,
-0.3055,
1.0141
],
[
2.6815,
-2.6023,
2.0544
],
[
6.3409,
-2.9768,
-2.2253
],
[
4.0422,
-3.5242,
-2.7429
],
[
6.551,
-4.4261,
-1.7789
],
[
4.3067,
-4.9583,
-2.2707
],
[
3.514,
-2.1447,
-0.2688
],
... | [
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
] | [
[
6.1611,
0,
0
],
[
0,
6.1396,
0
],
[
0,
0,
6.869400000000001
]
] | {
"object": {
"SMILES": "CC(C)/C=N/N1CCOCC1",
"gap": 5.823236400699999
},
"node": null
} |
[
[
-0.501,
0.1136,
4.3174
],
[
1.2655,
1.4206,
3.0061
],
[
0.4877,
-5.7402,
-0.9749
],
[
1.164,
-5.9623,
0.3866
],
[
-0.1384,
-4.3403,
-1.0686
],
[
0.1901,
-5.7074,
1.5487
],
[
-1.1145,
-4.0805,
0.091
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.450699999999999,
0,
0
],
[
0,
9.2786,
0
],
[
0,
0,
7.2706
]
] | {
"object": {
"SMILES": "CC(C)[S@](=O)[N][CH]C1CCCCC1",
"gap": 5.630035566845001
},
"node": null
} |
[
[
-1.2662,
-1.2236,
0.0681
],
[
-0.0998,
-1.8988,
-0.0019
],
[
-0.2257,
1.0424,
0.2007
],
[
-1.3404,
0.2484,
0.1702
],
[
1.1221,
-1.1235,
0.0262
],
[
1.0441,
0.3829,
0.13
],
[
-3.0617,
2.0411,
0.3285
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1
] | [
[
10.3347,
0,
0
],
[
0,
6.3171,
0
],
[
0,
0,
0.5618
]
] | {
"object": {
"SMILES": "O=C1[N]c2ccc(NC(=O)C(=O)O)cc2[N]1",
"gap": 2.79188810613
},
"node": null
} |
[
[
-0.1275,
-1.5155,
-3.2601
],
[
10.3217,
-4.3681,
2.0584
],
[
1.2582,
-0.8766,
-3.3981
],
[
2.3358,
-1.5808,
-2.5633
],
[
3.7261,
-0.9493,
-2.7039
],
[
7.1584,
-2.6492,
-0.2985
],
[
8.2527,
-3.2036,
0.4795
... | [
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
] | [
[
11.7684,
0,
0
],
[
0,
5.1593,
0
],
[
0,
0,
7.2131
]
] | {
"object": {
"SMILES": "CCCCC[C@H](O)/C=C/C=C/OC",
"gap": 5.221864791095
},
"node": null
} |
[
[
1.9445,
0.4805,
-0.7864
],
[
3.4097,
1.0325,
1.5498
],
[
4.6587,
0.0459,
3.4489
],
[
3.13,
-2.6795,
1.8668
],
[
4.1466,
1.2784,
2.79
],
[
3.5025,
-1.3723,
2.0146
],
[
3.0868,
-0.2327,
1.1757
],
[
2.... | [
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0666,
0,
0
],
[
0,
6.5534,
0
],
[
0,
0,
5.899900000000001
]
] | {
"object": {
"SMILES": "COC1=C[C@@H](Br)C=N/C1=C/[N][O]",
"gap": 2.380996191875
},
"node": null
} |
[
[
4.5228,
3.6009,
2.3209
],
[
2.7519,
1.8108,
2.742
],
[
2.5016,
3.4184,
0.8197
],
[
0.0768,
-1.5402,
-1.7503
],
[
5.077,
-0.4313,
-2.1979
],
[
3.1967,
-0.8066,
-3.4731
],
[
4.4546,
-0.4077,
-0.9847
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0573,
0,
0
],
[
0,
6.9471,
0
],
[
0,
0,
7.8468
]
] | {
"object": {
"SMILES": "CO[C@H]1C=NC=C(/N=C(/O)OC(C)(C)C)C1=O",
"gap": 3.893949200655
},
"node": null
} |
[
[
6.7448,
5.5589,
2.1554
],
[
7.8442,
5.6287,
1.2981
],
[
6.077,
4.3441,
2.3216
],
[
8.2691,
4.4898,
0.613
],
[
6.5081,
3.2039,
1.6425
],
[
8.1284,
2.0307,
0.0806
],
[
8.7785,
-2.32,
-2.7052
],
[
8.34... | [
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
] | [
[
5.6755,
0,
0
],
[
0,
9.5598,
0
],
[
0,
0,
7.4711
]
] | {
"object": {
"SMILES": "N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2OCc1ccccc1",
"gap": 6.35657954768
},
"node": null
} |
[
[
1.1813,
-0.1272,
0.6315
],
[
7.5481,
-0.5339,
1.3726
],
[
5.572,
-3.3699,
0.1112
],
[
7.0951,
-2.8998,
1.8868
],
[
2.6503,
-0.2205,
0.3874
],
[
5.9852,
-3.8846,
1.5133
],
[
5.8344,
-1.8461,
0.1603
],
[
... | [
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,
1,
1
] | [
[
7.730600000000001,
0,
0
],
[
0,
6.8005,
0
],
[
0,
0,
3.6814
]
] | {
"object": {
"SMILES": "Cc1noc([C@@H]2C[C@@H](N)CN2C)n1",
"gap": 5.493978641595
},
"node": null
} |
[
[
3.4086,
0.5879,
1.8472
],
[
1.1057,
3.971,
-2.7932
],
[
4.9243,
2.6982,
-4.3435
],
[
5.4356,
1.2128,
-2.4098
],
[
3.0939,
2.4916,
0.1609
],
[
2.7657,
1.8046,
-1.1835
],
[
1.3589,
1.9892,
1.9159
],
[
... | [
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
] | [
[
7.1216,
0,
0
],
[
0,
6.2379999999999995,
0
],
[
0,
0,
7.6288
]
] | {
"object": {
"SMILES": "CC1=CC(=O)CC(C)(C)[C@H]1CC/C(C)=C\\CO",
"gap": 5.08308672734
},
"node": null
} |
[
[
2.4033,
-1.3252,
3.462
],
[
9.2788,
-1.0692,
0.4575
],
[
7.932,
-1.2377,
0.0227
],
[
9.5556,
-0.5698,
1.694
],
[
5.5054,
-1.0024,
0.5474
],
[
4.5058,
-0.6111,
1.3546
],
[
2.281,
-1.68,
1.9842
],
[
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
] | [
[
9.3381,
0,
0
],
[
0,
3.3733,
0
],
[
0,
0,
5.016
]
] | {
"object": {
"SMILES": "C[C@H](O)[C@H](O)/C=C/c1cccc(=O)o1",
"gap": 4.076265480490001
},
"node": null
} |
[
[
4.8911,
4.3425,
-7.9835
],
[
5.4436,
3.2439,
-7.1256
],
[
5.4932,
3.2608,
-5.7832
],
[
6.0325,
2.1852,
-4.9637
],
[
6.07,
2.2089,
-3.6203
],
[
6.6057,
1.1469,
-2.6997
],
[
7.1862,
-0.089,
-3.3849
],
[
... | [
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
] | [
[
9.4999,
0,
0
],
[
0,
9.4399,
0
],
[
0,
0,
8.2636
]
] | {
"object": {
"SMILES": "C/C=C/C=C/CCC(=O)C[C@H](O)CCO",
"gap": 5.042269649765
},
"node": null
} |
[
[
1.0506,
-0.4444,
0.2418
],
[
2.1303,
1.1918,
-2.3668
],
[
2.8158,
2.3201,
-2.5689
],
[
2.521,
4.8148,
-0.4774
],
[
3.033,
3.6389,
0.3751
],
[
2.456,
-0.0116,
-0.169
],
[
2.7371,
-0.0164,
-1.7161
],
[
... | [
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
] | [
[
3.8109,
0,
0
],
[
0,
7.554,
0
],
[
0,
0,
5.318
]
] | {
"object": {
"SMILES": "C[C@@H]1OC(=O)CC[C@H](O)[C@H](O)/C=C/[C@@H]1O",
"gap": 6.370185240205
},
"node": null
} |
[
[
1.3283,
0.2165,
-1.6338
],
[
2.1212,
-0.3328,
-2.8285
],
[
2.0102,
-0.1389,
-0.2923
],
[
3.7531,
-5.4038,
2.0019
],
[
3.2649,
-3.9943,
2.4347
],
[
2.2902,
-1.8773,
-2.7907
],
[
3.1298,
-5.6619,
0.6081
],
... | [
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,
1,
1,
1,
1
] | [
[
4.5305,
0,
0
],
[
0,
7.7039,
0
],
[
0,
0,
6.8441
]
] | {
"object": {
"SMILES": "O=C1C2=C(CC[C@@H]2O)O[C@@H]2CCC[C@@H](O)[C@@H]12",
"gap": 5.21914365259
},
"node": null
} |
[
[
2.7855,
5.4135,
-1.7978
],
[
2.2755,
4.2578,
-0.9303
],
[
3.1399,
2.9784,
-0.9985
],
[
4.5325,
3.1428,
-0.4576
],
[
5.0217,
2.4813,
0.604
],
[
6.3788,
2.6048,
1.1509
],
[
7.4891,
2.9447,
0.4674
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8634,
0,
0
],
[
0,
6.5351,
0
],
[
0,
0,
5.1607
]
] | {
"object": {
"SMILES": "CCC/C=C/C=C/C[C@H](N)CC(=O)O",
"gap": 5.314383500265
},
"node": null
} |
[
[
14.3305,
4.4188,
-1.9659
],
[
5.8776,
1.2667,
-1.963
],
[
14.1763,
5.7156,
-2.768
],
[
13.8151,
5.5066,
-4.2568
],
[
12.4794,
4.8549,
-4.4833
],
[
11.4267,
5.4548,
-5.0631
],
[
10.0978,
4.8692,
-5.2733
],... | [
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,
1,
1
] | [
[
11.1465,
0,
0
],
[
0,
6.5607,
0
],
[
0,
0,
5.1819999999999995
]
] | {
"object": {
"SMILES": "CCC/C=C/C=C/C[C@@H](CC(=O)O)/N=C(\\C)O",
"gap": 5.30077780774
},
"node": null
} |
[
[
0.9116,
0.0079,
-0.1909
],
[
3.0052,
-0.1818,
-1.5318
],
[
3.0859,
-0.514,
2.8581
],
[
2.4646,
-1.6523,
2.0444
],
[
2.6663,
0.8473,
2.28
],
[
2.8204,
-1.5124,
0.5601
],
[
3.7109,
2.0743,
0.4828
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8520000000000003,
0,
0
],
[
0,
5.3984,
0
],
[
0,
0,
6.0368
]
] | {
"object": {
"SMILES": "CC1(C)CCCC/C1=C/Cl",
"gap": 6.7484234924
},
"node": null
} |
[
[
-1.1559,
0.4265,
-0.1058
],
[
-0.1427,
1.5383,
0.2377
],
[
0.797,
-2.658,
-1.6188
],
[
-0.3003,
-0.8791,
-0.0377
],
[
-0.3606,
-1.722,
-1.3109
],
[
1.1406,
0.7473,
0.4164
],
[
1.0824,
-0.5168,
0.2843
],
... | [
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2928,
0,
0
],
[
0,
5.7618,
0
],
[
0,
0,
4.2349
]
] | {
"object": {
"SMILES": "O=C(CO)[C@@H]1CCC(O)=N1",
"gap": 6.1143982207350005
},
"node": null
} |
[
[
1.1097,
0.4903,
-0.28
],
[
6.1703,
-1.1563,
-2.0237
],
[
4.9481,
-0.5801,
-1.5728
],
[
7.1157,
-0.8086,
-1.1026
],
[
5.2366,
0.0905,
-0.4053
],
[
4.4533,
0.847,
0.5514
],
[
5.1761,
1.6501,
1.6005
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5100999999999996,
0,
0
],
[
0,
4.783,
0
],
[
0,
0,
6.9416
]
] | {
"object": {
"SMILES": "CO/N=C(/C(=O)ON)c1ccco1",
"gap": 4.519811056805
},
"node": null
} |
[
[
5.5919,
0.0775,
1.2422
],
[
-1.2409,
-3.0628,
-3.4279
],
[
2.0922,
-4.6223,
-3.6818
],
[
0.9373,
-2.5187,
-0.547
],
[
2.766,
-1.2323,
-2.4923
],
[
4.4152,
-0.4028,
0.7977
],
[
1.908,
-1.4013,
-0.1243
],
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
8.2616,
0,
0
],
[
0,
5.9258,
0
],
[
0,
0,
7.0280000000000005
]
] | {
"object": {
"SMILES": "C=C1N=C(O)[C@@H]2C[C@H](OC)[C@H](OC)C[C@H]2N1",
"gap": 5.0395485112600005
},
"node": null
} |
[
[
-0.1354,
1.7853,
-0.0852
],
[
1.9539,
0.5968,
-0.1225
],
[
-0.8282,
0.5799,
-0.0557
],
[
1.2591,
-0.6086,
-0.0928
],
[
1.9441,
3.1294,
-0.1642
],
[
-3.9706,
-2.2352,
1.7927
],
[
-3.3204,
-2.2362,
0.584
],... | [
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
] | [
[
8.9892,
0,
0
],
[
0,
8.0322,
0
],
[
0,
0,
3.8876999999999997
]
] | {
"object": {
"SMILES": "O/C=C/c1ccc(Cn2ccnc2)cc1",
"gap": 4.82729970787
},
"node": null
} |
[
[
1.0761,
0.2369,
-0.4873
],
[
1.6592,
-2.9123,
-0.1175
],
[
9.2871,
-0.8704,
1.646
],
[
8.4478,
1.385,
1.0442
],
[
3.6171,
1.7853,
-0.0375
],
[
6.954,
-0.5561,
0.9839
],
[
2.3869,
-0.4168,
-0.1426
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8577,
0,
0
],
[
0,
6.5712,
0
],
[
0,
0,
4.0600000000000005
]
] | {
"object": {
"SMILES": "Cc1sc(/N=C/N(C)C)c(C#N)c1C",
"gap": 4.09803458853
},
"node": null
} |
[
[
1.2285,
-0.2163,
0.053
],
[
0.5562,
-0.4366,
-1.3058
],
[
1.5842,
-2.9402,
-1.94
],
[
1.531,
-0.5213,
-2.4965
],
[
2.135,
-1.9003,
-2.566
],
[
0.3324,
-2.8763,
-1.1108
],
[
2.1814,
-4.1638,
-2.0198
],
[... | [
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4548,
0,
0
],
[
0,
4.8978,
0
],
[
0,
0,
4.5066
]
] | {
"object": {
"SMILES": "OC[C@@H]1O[C@@H](O)C(F)=C(O)[C@@H]1O",
"gap": 6.73753893838
},
"node": null
} |
[
[
2.0436,
1.3629,
0.9543
],
[
2.2719,
0.0095,
-1.1722
],
[
0.5878,
-1.4277,
3.3317
],
[
2.8382,
-2.3425,
4.0593
],
[
2.7989,
-4.3725,
1.0801
],
[
0.7737,
-3.2837,
0.0285
],
[
7.4535,
-2.4823,
-0.4909
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
14,
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
] | [
[
8.4465,
0,
0
],
[
0,
7.398199999999999,
0
],
[
0,
0,
6.8246
]
] | {
"object": {
"SMILES": "CO/C=C(\\C#N)[Si](C(C)C)(C(C)C)C(C)C",
"gap": 5.54568027319
},
"node": null
} |
[
[
-0.7742,
0.5356,
1.1688
],
[
-1.5209,
-0.6508,
0.5022
],
[
0.2142,
0.5367,
-0.027
],
[
3.1325,
-1.4653,
-3.4898
],
[
2.0703,
-0.822,
-2.5658
],
[
1.9703,
-3.7832,
-3.2116
],
[
-0.2631,
-0.9066,
-0.3731
],... | [
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
] | [
[
6.7255,
0,
0
],
[
0,
6.2566999999999995,
0
],
[
0,
0,
6.6379
]
] | {
"object": {
"SMILES": "O=C1CC[C@H]2[C@H](C1)NN[C@H]2C1CCC1",
"gap": 5.268124145680001
},
"node": null
} |
[
[
-0.9863,
-0.7754,
1.3563
],
[
-0.8231,
0.6018,
0.761
],
[
-0.4495,
1.2592,
-4.2777
],
[
-0.739,
1.024,
-2.7755
],
[
0.0862,
-1.2737,
-4.5744
],
[
-0.5668,
-0.6276,
-0.0822
],
[
0.4282,
0.1795,
-4.92
],
... | [
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
] | [
[
3.8857999999999997,
0,
0
],
[
0,
5.492,
0
],
[
0,
0,
7.7484
]
] | {
"object": {
"SMILES": "O=C1CC[C@H]2[C@H](C1)NN[C@H]2C1CC1",
"gap": 5.270845284185
},
"node": null
} |
[
[
0.2314,
1.1052,
3.6054
],
[
12.6423,
0.2566,
6.3947
],
[
0.9759,
0.171,
2.6348
],
[
11.7358,
-0.6927,
5.6059
],
[
2.1859,
-0.4702,
3.2527
],
[
3.448,
-0.3351,
2.8114
],
[
4.6104,
-0.9584,
3.4257
],
[
... | [
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
] | [
[
14.292399999999999,
0,
0
],
[
0,
4.1624,
0
],
[
0,
0,
5.6394
]
] | {
"object": {
"SMILES": "CC/C=C/C=C/CCC(=O)CCC",
"gap": 5.314383500265
},
"node": null
} |
[
[
1.5663,
-1.1025,
0.1624
],
[
10.358,
4.5422,
-6.2715
],
[
3.0793,
-1.2514,
-0.0781
],
[
9.8151,
3.5087,
-5.2862
],
[
3.5683,
-0.4399,
-1.244
],
[
4.4923,
0.5337,
-1.1814
],
[
4.9476,
1.3151,
-2.3212
],
... | [
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
] | [
[
10.3693,
0,
0
],
[
0,
7.8491,
0
],
[
0,
0,
8.1448
]
] | {
"object": {
"SMILES": "CC/C=C/C=C/CCC(=O)CC",
"gap": 5.314383500265
},
"node": null
} |
[
[
8.1845,
2.1136,
2.2048
],
[
12.121,
-0.1633,
-6.2915
],
[
7.7338,
2.1011,
0.9497
],
[
11.7202,
-1.5845,
-5.8815
],
[
6.3225,
2.4164,
0.5359
],
[
5.6366,
1.2676,
-0.2472
],
[
6.26,
0.9981,
-1.5903
],
[
... | [
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
] | [
[
8.1955,
0,
0
],
[
0,
6.0075,
0
],
[
0,
0,
10.287700000000001
]
] | {
"object": {
"SMILES": "C=CCC/C=C/CCC(=O)CCC",
"gap": 6.081744558675
},
"node": null
} |
[
[
3.9977,
-2.366,
2.4397
],
[
10.2116,
1.9038,
5.4904
],
[
4.136,
-1.0524,
2.2553
],
[
9.2992,
3.1401,
5.419
],
[
3.5667,
-0.2781,
1.0982
],
[
4.6397,
0.4816,
0.2769
],
[
5.3008,
1.599,
1.0384
],
[
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
] | [
[
8.2377,
0,
0
],
[
0,
7.5281,
0
],
[
0,
0,
7.1245
]
] | {
"object": {
"SMILES": "C=CCC/C=C/CCC(=O)CC",
"gap": 6.005552680535
},
"node": null
} |
[
[
0.6942,
-0.2131,
-0.5197
],
[
12.374,
-3.9388,
3.4768
],
[
1.6568,
-1.1151,
-0.2659
],
[
12.2207,
-2.4739,
3.0538
],
[
2.8144,
-0.871,
0.5718
],
[
3.7783,
-1.7863,
0.8237
],
[
4.9369,
-1.5508,
1.6604
],
... | [
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
] | [
[
13.4217,
0,
0
],
[
0,
5.386,
0
],
[
0,
0,
5.2597000000000005
]
] | {
"object": {
"SMILES": "C=C/C=C/C=C/CCC(=O)CCC",
"gap": 4.389196408565001
},
"node": null
} |
[
[
2.8447,
-4.041,
-1.6977
],
[
2.5921,
-2.1682,
-3.2347
],
[
2.0939,
-1.9097,
-0.7887
],
[
2.5316,
-2.7495,
-1.9285
],
[
2.6995,
-4.5882,
-0.2963
],
[
2.86,
-3.4665,
0.7233
],
[
3.6496,
-5.7256,
0.0524
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1
] | [
[
3.1378999999999997,
0,
0
],
[
0,
5.777900000000001,
0
],
[
0,
0,
8.077300000000001
]
] | {
"object": {
"SMILES": "N#CC1=C[C@H]2C(O)=NC([NH])=NC2=N[CH]1",
"gap": 3.776940244939999
},
"node": null
} |
[
[
1.2509,
-5.33,
-2.1707
],
[
2.3941,
-4.7495,
-2.7287
],
[
0.6988,
-4.7743,
-1.0159
],
[
2.9773,
-3.6308,
-2.1423
],
[
1.2836,
-3.6543,
-0.4288
],
[
2.9972,
-1.8804,
-0.307
],
[
6.4144,
0.5408,
-1.4524
],
... | [
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
] | [
[
7.7338000000000005,
0,
0
],
[
0,
9.7777,
0
],
[
0,
0,
4.2197
]
] | {
"object": {
"SMILES": "OCC/C(O)=N\\C=C\\c1ccccc1",
"gap": 4.247697206305
},
"node": null
} |
[
[
0.6924,
1.9072,
-0.0266
],
[
0.2815,
0.4348,
-6.5121
],
[
1.6288,
0.1157,
-6.3295
],
[
-0.497,
0.798,
-5.4125
],
[
2.199,
0.1678,
-5.0594
],
[
0.0662,
0.8296,
-4.1376
],
[
1.2469,
-0.1634,
-1.4447
],
[
... | [
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
] | [
[
6.1392,
0,
0
],
[
0,
3.7698,
0
],
[
0,
0,
8.4949
]
] | {
"object": {
"SMILES": "C[C@H](O)C/C(=N/O)c1ccccc1",
"gap": 5.455882702525
},
"node": null
} |
[
[
3.0935,
-5.702,
-1.1653
],
[
4.2513,
-4.9795,
-0.8592
],
[
1.8656,
-5.0412,
-1.2172
],
[
4.184,
-3.6126,
-0.6097
],
[
1.7991,
-3.6718,
-0.9681
],
[
2.8214,
-1.4885,
-0.4229
],
[
3.8197,
-0.5962,
-0.266
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8664000000000005,
0,
0
],
[
0,
9.6053,
0
],
[
0,
0,
3.6225
]
] | {
"object": {
"SMILES": "OCCC(/C=C/c1ccccc1)=N\\O",
"gap": 4.220485821255
},
"node": null
} |
[
[
0.8972,
-0.633,
-0.4321
],
[
3.2439,
-0.2087,
-0.083
],
[
1.1387,
-2.001,
-0.4474
],
[
3.5001,
-1.58,
-0.093
],
[
2.7899,
2.7626,
-0.2914
],
[
3.2463,
3.2429,
1.1015
],
[
1.9431,
0.2916,
-0.2502
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2158,
0,
0
],
[
0,
9.1723,
0
],
[
0,
0,
2.5478
]
] | {
"object": {
"SMILES": "OCC/C(=N\\O)c1ccc(Cl)cc1",
"gap": 4.93070297106
},
"node": null
} |
[
[
1.9364,
0.9243,
1.6639
],
[
3.6155,
3.1401,
-1.5233
],
[
3.4978,
1.157,
-2.877
],
[
3.0639,
2.4514,
-0.447
],
[
2.9437,
0.4583,
-1.8125
],
[
4.9536,
2.5544,
-5.1219
],
[
3.9243,
2.484,
-6.267
],
[
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6085,
0,
0
],
[
0,
6.7081,
0
],
[
0,
0,
10.043700000000001
]
] | {
"object": {
"SMILES": "COc1ccc(/C(CCO)=N/O)cc1",
"gap": 4.83818426189
},
"node": null
} |
[
[
2.324,
-0.8949,
2.7879
],
[
4.2679,
3.439,
-0.2746
],
[
3.4861,
-0.5966,
1.8352
],
[
3.7844,
0.9024,
1.7007
],
[
10.7475,
7.8971,
0.8424
],
[
10.8856,
6.7945,
1.6878
],
[
9.4828,
8.4606,
0.6569
],
[
... | [
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
] | [
[
10.4671,
0,
0
],
[
0,
11.2949,
0
],
[
0,
0,
5.1
]
] | {
"object": {
"SMILES": "CCCC/C(C)=C/C/C(O)=N\\c1ccccc1",
"gap": 5.499420918605001
},
"node": null
} |
[
[
2.0603,
1.2749,
2.714
],
[
4.8382,
-0.8944,
1.2493
],
[
4.2938,
7.066,
1.5365
],
[
5.1134,
5.7785,
1.33
],
[
5.0782,
-0.2857,
0.0174
],
[
3.8607,
-0.3772,
2.0979
],
[
3.3756,
7.491,
0.3663
],
[
4.24... | [
6,
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
] | [
[
4.776800000000001,
0,
0
],
[
0,
10.0809,
0
],
[
0,
0,
5.3972
]
] | {
"object": {
"SMILES": "Cc1ccccc1S[C@@H]1CCCCC(=O)C1",
"gap": 5.243633899135
},
"node": null
} |
[
[
0.0922,
-3.9275,
1.0005
],
[
1.4235,
-4.1357,
0.6255
],
[
-0.4245,
-2.6314,
1.0103
],
[
2.2302,
-3.0619,
0.2643
],
[
0.3838,
-1.5559,
0.6481
],
[
2.5252,
-0.5771,
-0.1013
],
[
3.8209,
-0.5601,
-0.4823
],
... | [
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
] | [
[
7.7225,
0,
0
],
[
0,
8.7529,
0
],
[
0,
0,
3.1458
]
] | {
"object": {
"SMILES": "O[C@@H]1C/C(=C\\[CH]c2ccccc2)[N]O1",
"gap": 4.157899635640001
},
"node": null
} |
[
[
0.8217,
-0.1888,
-1.1442
],
[
8.7321,
-0.7086,
-3.6379
],
[
9.3789,
0.0595,
-2.4779
],
[
7.2045,
-0.5548,
-3.6304
],
[
8.7639,
-0.3471,
-1.1311
],
[
5.0424,
-0.8695,
-2.3559
],
[
4.323,
-1.4103,
-1.1235
]... | [
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
] | [
[
10.0815,
0,
0
],
[
0,
4.4437,
0
],
[
0,
0,
5.5047
]
] | {
"object": {
"SMILES": "CC(=O)OCC[C@H]1CCCC[C@H]1CO",
"gap": 7.21645931526
},
"node": null
} |
[
[
6.3857,
-0.6208,
-0.032
],
[
3.1184,
-0.7012,
1.6157
],
[
5.1034,
-0.4474,
0.1459
],
[
3.9359,
2.9658,
-6.7344
],
[
4.9258,
2.5537,
-5.8359
],
[
2.5911,
2.8653,
-6.375
],
[
4.5752,
2.0424,
-4.591
],
[
... | [
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
] | [
[
5.9178,
0,
0
],
[
0,
4.8939,
0
],
[
0,
0,
9.9925
]
] | {
"object": {
"SMILES": "C=C=C(C)C(=O)/C=C/c1ccccc1",
"gap": 4.291235422385
},
"node": null
} |
[
[
-0.0967,
0.757,
-2.4377
],
[
0.8441,
0.1603,
-1.3793
],
[
-3.2674,
-1.1844,
3.0556
],
[
-3.7879,
0.2407,
2.7282
],
[
-4.479,
-2.1439,
2.8842
],
[
-1.5029,
0.9689,
-1.8528
],
[
0.2002,
-1.0713,
-0.7395
],
... | [
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
] | [
[
8.3658,
0,
0
],
[
0,
4.8591999999999995,
0
],
[
0,
0,
7.3644
]
] | {
"object": {
"SMILES": "C1CC[C@H](OC[C@@H]2[C@@H]3CCC[C@@H]32)OC1",
"gap": 9.01241072856
},
"node": null
} |
[
[
0.97,
-0.0679,
0.0864
],
[
2.4545,
-0.4871,
2.9488
],
[
3.0031,
-1.5833,
1.9913
],
[
2.91,
0.8856,
2.3745
],
[
2.8424,
0.2053,
-1.5493
],
[
3.4432,
-0.874,
0.7148
],
[
3.3977,
0.6249,
0.952
],
[
2.4... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.082,
0,
0
],
[
0,
4.0042,
0
],
[
0,
0,
6.1094
]
] | {
"object": {
"SMILES": "C[C@]1(CO)[C@@H]2CCC[C@@H]21",
"gap": 8.66954727693
},
"node": null
} |
[
[
3.0435,
0.4464,
1.0536
],
[
2.0368,
-0.1073,
0.029
],
[
2.7633,
-3.7847,
-0.6728
],
[
3.5436,
-3.7326,
-1.8274
],
[
1.2288,
2.3353,
-5.1939
],
[
2.2767,
-2.6051,
-0.1118
],
[
1.0724,
1.3285,
-6.3513
],
... | [
6,
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
] | [
[
4.2718,
0,
0
],
[
0,
8.088000000000001,
0
],
[
0,
0,
8.849400000000001
]
] | {
"object": {
"SMILES": "CCc1ccccc1S[C@H]1CCCC(=O)C1",
"gap": 5.412344486445
},
"node": null
} |
[
[
2.2078,
0.7451,
3.3527
],
[
3.5663,
1.1661,
2.8192
],
[
3.578,
5.3258,
-1.4235
],
[
2.9426,
4.0938,
-1.267
],
[
4.8263,
5.5438,
-0.8306
],
[
3.5489,
3.0798,
-0.5255
],
[
5.4374,
4.5367,
-0.0915
],
[
... | [
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
] | [
[
6.0549,
0,
0
],
[
0,
7.100099999999999,
0
],
[
0,
0,
6.3483
]
] | {
"object": {
"SMILES": "CCO[C@H]1C(c2ccccc2)=NO[C@@H]1O",
"gap": 4.94158752508
},
"node": null
} |
[
[
1.9951,
-1.4838,
2.2166
],
[
4.7447,
3.022,
-0.4647
],
[
5.8286,
2.1958,
-0.1493
],
[
3.4604,
2.4821,
-0.5357
],
[
5.6317,
0.8398,
0.0883
],
[
3.2552,
1.1232,
-0.297
],
[
4.3397,
0.2869,
0.0163
],
[
... | [
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
] | [
[
5.7908,
0,
0
],
[
0,
8.133700000000001,
0
],
[
0,
0,
4.1867
]
] | {
"object": {
"SMILES": "CO[C@H]1C(c2ccccc2)=NO[C@@H]1O",
"gap": 4.93614524807
},
"node": null
} |
[
[
2.5551,
-0.1296,
-4.0306
],
[
2.8753,
1.0782,
-3.1612
],
[
5.7543,
-2.6118,
4.907
],
[
5.3237,
-2.0595,
3.704
],
[
5.1533,
-0.5497,
0.7583
],
[
5.1266,
0.0567,
-0.4468
],
[
7.1155,
-2.5592,
5.2615
],
[
... | [
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
] | [
[
7.6998,
0,
0
],
[
0,
5.0379000000000005,
0
],
[
0,
0,
10.89
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/c1c[nH]c2ncccc12",
"gap": 4.277629729859999
},
"node": null
} |
[
[
12.0858,
4.2786,
-2.9948
],
[
12.4048,
4.476,
-5.5005
],
[
7.0727,
4.0839,
-4.4104
],
[
7.9762,
3.8141,
-5.6254
],
[
7.2109,
3.0984,
-3.2364
],
[
3.7442,
0.8899,
0.7392
],
[
9.4612,
4.0462,
-5.4578
],
[... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.0438,
0,
0
],
[
0,
6.4383,
0
],
[
0,
0,
8.5309
]
] | {
"object": {
"SMILES": "CC(C)/C=C/CCCCCN1CCCCC1",
"gap": 6.54161696602
},
"node": null
} |
[
[
4.1446,
0.5012,
6.4951
],
[
5.7929,
-1.2973,
7.1749
],
[
5.3246,
-0.66,
2.3364
],
[
6.6269,
-1.4183,
2.037
],
[
7.3116,
-6.6662,
6.2218
],
[
5.0206,
-0.3367,
3.782
],
[
6.5956,
-2.898,
2.4465
],
[
6... | [
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
] | [
[
6.064299999999999,
0,
0
],
[
0,
9.9079,
0
],
[
0,
0,
7.274500000000001
]
] | {
"object": {
"SMILES": "CC(C)/C=C/CCCCC(=O)N1CCCCC1",
"gap": 6.9225763567200005
},
"node": null
} |
[
[
6.8084,
0.689,
0.9229
],
[
6.4076,
-0.4619,
0.3813
],
[
5.3559,
-0.6617,
-0.6809
],
[
10.1655,
-0.7234,
-8.9051
],
[
9.3926,
-1.665,
-8.2239
],
[
10.1819,
0.6039,
-8.4628
],
[
8.644,
-1.2812,
-7.1129
],
... | [
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
] | [
[
6.9769000000000005,
0,
0
],
[
0,
6.2725,
0
],
[
0,
0,
11.4681
]
] | {
"object": {
"SMILES": "C=CCCc1cnc(/C=C/c2ccccc2)o1",
"gap": 3.970141078795
},
"node": null
} |
[
[
1.9063,
0.6849,
-0.1028
],
[
-0.7304,
-2.0594,
3.3057
],
[
-0.9529,
-2.0653,
1.9269
],
[
0.489,
-1.5973,
3.8002
],
[
0.0314,
-1.6112,
1.0487
],
[
1.4738,
-1.147,
2.9185
],
[
4.4686,
-3.1195,
1.1564
],
[... | [
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
] | [
[
7.9021,
0,
0
],
[
0,
6.7019,
0
],
[
0,
0,
7.998
]
] | {
"object": {
"SMILES": "C[C@@H](c1ccccc1)[C@@H]1OCC[C@@H]2OCC[C@@H]12",
"gap": 6.538895827515001
},
"node": null
} |
[
[
3.1684,
3.021,
-1.8836
],
[
2.9872,
1.9247,
-2.7302
],
[
3.0167,
2.858,
-0.5064
],
[
2.6568,
0.676,
-2.2045
],
[
2.6846,
1.6064,
0.0161
],
[
2.6921,
-3.2334,
2.0217
],
[
4.6043,
-4.3831,
-0.977
],
[
... | [
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
] | [
[
4.3584,
0,
0
],
[
0,
9.3457,
0
],
[
0,
0,
7.0817
]
] | {
"object": {
"SMILES": "c1ccc(C[C@@H]2OCC[C@@H]3OCC[C@H]32)cc1",
"gap": 6.53617468901
},
"node": null
} |
[
[
1.2927,
0.5812,
1.3367
],
[
-0.1084,
2.4425,
0.3203
],
[
1.6893,
-0.5118,
-6.7615
],
[
0.0344,
2.7596,
-4.4168
],
[
1.8261,
-0.3039,
-4.2613
],
[
2.0074,
0.4773,
-3.0425
],
[
2.0911,
1.7494,
-5.5605
],
... | [
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
] | [
[
5.0020999999999995,
0,
0
],
[
0,
6.3972999999999995,
0
],
[
0,
0,
9.5504
]
] | {
"object": {
"SMILES": "CC1=CC=C(N2C(=O)OC[C@H]2C(C)C)[C@H](C)C1",
"gap": 4.598724073450001
},
"node": null
} |
[
[
2.6999,
0.3474,
-2.1039
],
[
4.9628,
1.7376,
3.3683
],
[
9.8911,
-0.3807,
1.9801
],
[
2.3862,
0.8608,
-0.688
],
[
3.6149,
1.3206,
0.0483
],
[
4.0667,
0.8115,
1.1969
],
[
7.6785,
-1.5858,
2.1948
],
[
... | [
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
] | [
[
8.7614,
0,
0
],
[
0,
4.8411,
0
],
[
0,
0,
6.665900000000001
]
] | {
"object": {
"SMILES": "CC/C=C/[C@@H](C)N1CCN(C)C1=O",
"gap": 6.511684442465
},
"node": null
} |
[
[
1.0989,
-0.1208,
0.179
],
[
3.0682,
1.1412,
-0.9725
],
[
6.6228,
-0.1971,
-0.7294
],
[
2.5973,
-0.0369,
-0.1079
],
[
4.3072,
0.5669,
-1.6953
],
[
5.606,
0.8368,
-0.9593
],
[
3.1083,
-1.247,
-0.8874
],
[... | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1489,
0,
0
],
[
0,
4.4359,
0
],
[
0,
0,
3.5576
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H]([C@@H]2CO2)OC1=O",
"gap": 7.537553658849999
},
"node": null
} |
[
[
-1.2988,
-2.1986,
0.5454
],
[
-0.1816,
-2.9726,
0.2152
],
[
-1.1554,
-0.8212,
0.7163
],
[
8.1613,
-2.0922,
-1.0507
],
[
8.9887,
-0.9487,
-1.0687
],
[
1.0651,
-2.377,
0.0581
],
[
0.0945,
-0.225,
0.559
],
... | [
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
] | [
[
12.3247,
0,
0
],
[
0,
5.5811,
0
],
[
0,
0,
2.2206
]
] | {
"object": {
"SMILES": "C(=C/c1noc2ccccc12)\\c1ccccc1",
"gap": 4.106198004045
},
"node": null
} |
[
[
-1.5163,
0.6036,
-0.8864
],
[
-1.0277,
0.1599,
0.3438
],
[
-0.6324,
0.7754,
-1.9516
],
[
4.0649,
1.0494,
-2.4992
],
[
0.3322,
-0.1071,
0.4994
],
[
0.7306,
0.5126,
-1.7906
],
[
3.9232,
-0.2781,
-2.5318
],
... | [
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
] | [
[
7.1011,
0,
0
],
[
0,
4.7677,
0
],
[
0,
0,
4.8797
]
] | {
"object": {
"SMILES": "O[C@H]1C=CCN[C@H]1c1ccccc1",
"gap": 5.75792907658
},
"node": null
} |
[
[
-0.9069,
-1.2328,
4.4758
],
[
-1.1007,
-2.2582,
3.5513
],
[
-5.0133,
-3.6797,
0.5751
],
[
-3.8274,
-3.2815,
1.4847
],
[
-4.4044,
-5.65,
-1.1267
],
[
-3.0581,
-5.8551,
-1.8428
],
[
-0.6637,
0.0552,
3.9994
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.154800000000001,
0,
0
],
[
0,
7.7442,
0
],
[
0,
0,
8.4556
]
] | {
"object": {
"SMILES": "O=C1CC[C@H]2CC[C@@H](Cc3cccnc3)N12",
"gap": 5.874938032295
},
"node": null
} |
[
[
-0.6983,
1.3754,
0.1119
],
[
-1.0268,
0.1268,
-0.4167
],
[
-0.1188,
1.4816,
1.3777
],
[
-4.5527,
-3.5739,
1.1197
],
[
-3.2258,
-2.7942,
1.271
],
[
-4.2632,
-5.892,
-0.1824
],
[
-3.3199,
-6.1625,
-1.3674
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0858,
0,
0
],
[
0,
9.489799999999999,
0
],
[
0,
0,
5.6236
]
] | {
"object": {
"SMILES": "O=C1CC[C@H]2CC[C@@H](Cc3cccc(F)c3)N12",
"gap": 6.179705544855
},
"node": null
} |
[
[
1.6497,
-1.2755,
1.1144
],
[
-1.4068,
7.1897,
2.7782
],
[
-1.6832,
5.3633,
4.5029
],
[
2.1077,
2.3013,
0.733
],
[
-0.3514,
3.1223,
0.4479
],
[
-0.6904,
1.5688,
2.3108
],
[
-2.2593,
4.924,
2.0827
],
[
... | [
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
] | [
[
7.087899999999999,
0,
0
],
[
0,
9.711500000000001,
0
],
[
0,
0,
5.9532
]
] | {
"object": {
"SMILES": "C[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3",
"gap": 5.94840877193
},
"node": null
} |
[
[
-0.9019,
-1.813,
-0.4277
],
[
-0.0137,
-1.4922,
0.6019
],
[
-0.5417,
-1.5527,
-1.75
],
[
1.2237,
-0.9203,
0.3068
],
[
0.6992,
-0.9808,
-2.0397
],
[
2.9602,
-0.0621,
-1.3271
],
[
5.9901,
-3.902,
-2.3377
],... | [
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
] | [
[
9.2166,
0,
0
],
[
0,
6.1914,
0
],
[
0,
0,
5.315
]
] | {
"object": {
"SMILES": "O=C1C[C@H]2C[C@@H](O)C[C@H]2[C@@H]1Cc1ccccc1",
"gap": 5.874938032295
},
"node": null
} |
[
[
2.6175,
-0.1024,
-3.4528
],
[
3.1561,
-0.104,
-2.2321
],
[
3.3459,
1.1057,
-1.3606
],
[
8.1229,
2.4678,
-1.8405
],
[
6.3326,
3.0865,
-0.037
],
[
6.6423,
0.8395,
-2.8075
],
[
6.6929,
2.9768,
-1.5342
],
[... | [
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
] | [
[
6.5815,
0,
0
],
[
0,
5.159199999999999,
0
],
[
0,
0,
4.9907
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O)C[C@H]21",
"gap": 6.019158373060001
},
"node": null
} |
[
[
2.6249,
-2.9329,
2.4393
],
[
4.7258,
-0.7826,
3.3582
],
[
3.3952,
-1.9863,
1.5672
],
[
4.3216,
1.2557,
-5.5326
],
[
3.4154,
0.5334,
-4.7487
],
[
5.503,
1.7304,
-4.9616
],
[
3.6873,
0.2878,
-3.4073
],
[
... | [
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
] | [
[
5.1486,
0,
0
],
[
0,
6.2654,
0
],
[
0,
0,
10.665199999999999
]
] | {
"object": {
"SMILES": "C/C=C(\\C)C(=O)/C=C/c1ccccc1",
"gap": 4.31028339192
},
"node": null
} |
[
[
0.9454,
-0.0766,
0.1441
],
[
6.177,
-5.0886,
-0.8999
],
[
6.9091,
-5.4556,
1.4832
],
[
4.4577,
-5.1794,
0.9717
],
[
2.4041,
-0.0685,
0.072
],
[
6.9451,
1.5539,
0.7848
],
[
7.498,
0.3893,
1.6054
],
[
... | [
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
] | [
[
8.0644,
0,
0
],
[
0,
9.0573,
0
],
[
0,
0,
4.1574
]
] | {
"object": {
"SMILES": "CC#C[C@H]1CCCCN1C(=O)OC(C)(C)C",
"gap": 7.32530485546
},
"node": null
} |
[
[
0.8355,
-1.2366,
1.8121
],
[
2.3233,
-6.1373,
-0.8817
],
[
4.3972,
-6.0543,
-2.3571
],
[
4.0685,
-7.9475,
-0.7282
],
[
2.0742,
-1.1202,
2.2919
],
[
3.1403,
-2.1802,
2.2168
],
[
7.4872,
-3.2469,
3.1343
],
... | [
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,
1,
1
] | [
[
8.1776,
0,
0
],
[
0,
8.3735,
0
],
[
0,
0,
7.2522
]
] | {
"object": {
"SMILES": "C=CCC[C@H]1CCCCN1C(=O)OC(C)(C)C",
"gap": 7.208295899745001
},
"node": null
} |
[
[
0.83,
-1.1896,
-1.2428
],
[
2.5882,
-2.9693,
-1.6769
],
[
5.1974,
-1.0942,
4.3853
],
[
6.481,
1.0706,
4.4926
],
[
4.0029,
1.1288,
4.0421
],
[
6.7197,
-0.1777,
-2.3959
],
[
7.2674,
0.6741,
-1.2526
],
[
... | [
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,
1,
1
] | [
[
8.1006,
0,
0
],
[
0,
5.819,
0
],
[
0,
0,
8.9444
]
] | {
"object": {
"SMILES": "CC(C)=C[C@H]1CCCCN1C(=O)OC(C)(C)C",
"gap": 6.85182675559
},
"node": null
} |
[
[
3.2001,
-1.8998,
-0.0195
],
[
1.1534,
-0.8222,
0.8854
],
[
5.7449,
0.243,
3.1452
],
[
4.6091,
2.5134,
3.3253
],
[
3.3267,
0.4035,
3.8237
],
[
2.0926,
2.5988,
-1.8731
],
[
3.5789,
2.998,
-1.873
],
[
... | [
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
] | [
[
6.2901,
0,
0
],
[
0,
6.4338999999999995,
0
],
[
0,
0,
7.7257
]
] | {
"object": {
"SMILES": "C=C(C)[C@H]1CCCCN1C(=O)OC(C)(C)C",
"gap": 6.67767389127
},
"node": null
} |
[
[
0.9022,
0.0762,
0.229
],
[
2.5341,
-2.6017,
-4.4586
],
[
2.9667,
-3.8394,
-0.7701
],
[
2.5596,
-3.8453,
-2.2491
],
[
2.4123,
-2.598,
-0.0605
],
[
2.9272,
1.2169,
-0.8216
],
[
2.5361,
1.1463,
-2.3067
],
... | [
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
] | [
[
3.7782,
0,
0
],
[
0,
6.8978,
0
],
[
0,
0,
5.9799
]
] | {
"object": {
"SMILES": "C[C@@H]1CCN[C@@H]2[C@@H]1CCC[C@H]2C",
"gap": 7.730754492705
},
"node": null
} |
[
[
1.4215,
-0.7721,
-0.2056
],
[
1.7274,
2.9635,
-0.0596
],
[
2.0277,
-0.0115,
0.708
],
[
2.8637,
2.3782,
0.7837
],
[
5.0873,
-0.8909,
0.6897
],
[
5.8274,
-1.3899,
1.9363
],
[
3.1959,
0.9065,
0.4385
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2722,
0,
0
],
[
0,
6.4907,
0
],
[
0,
0,
4.7161
]
] | {
"object": {
"SMILES": "C=C[C@@H](CC)[C@@H]1CCOC1=O",
"gap": 7.2382284233
},
"node": null
} |
[
[
1.8432,
1.0252,
-8.3143
],
[
3.2194,
1.3139,
-7.6894
],
[
3.5567,
0.3651,
-6.5724
],
[
12.8764,
0.3332,
-5.2887
],
[
11.571,
1.1454,
-5.3294
],
[
4.5736,
-0.4996,
-6.5639
],
[
8.0393,
-2.1526,
-3.7396
],
... | [
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
] | [
[
12.6517,
0,
0
],
[
0,
5.7795000000000005,
0
],
[
0,
0,
6.151199999999999
]
] | {
"object": {
"SMILES": "CC/C=C/COCCCC(=O)N1CCCC1",
"gap": 6.5851551821
},
"node": null
} |
[
[
-1.9652,
-1.0081,
0.8282
],
[
-6.1063,
-2.4396,
-5.447
],
[
-4.9812,
-1.6222,
-5.5729
],
[
-6.0821,
-3.5135,
-4.5553
],
[
-3.8352,
-1.8814,
-4.8202
],
[
-4.9381,
-3.766,
-3.7972
],
[
-0.4341,
-3.7434,
-4.01... | [
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
] | [
[
8.6486,
0,
0
],
[
0,
5.2987,
0
],
[
0,
0,
7.9757
]
] | {
"object": {
"SMILES": "COC(=O)CC[C@H]1C=C[C@H](c2ccccc2)O1",
"gap": 6.310320193095
},
"node": null
} |
[
[
-0.3245,
1.6445,
2.4565
],
[
1.5633,
-9.0376,
-5.7175
],
[
1.2451,
-9.1831,
-4.3653
],
[
1.1449,
-7.8982,
-6.4075
],
[
0.3867,
-3.0633,
-1.4918
],
[
0.089,
-1.6274,
-1.1628
],
[
0.5199,
-8.1929,
-3.7034
]... | [
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
] | [
[
3.5542,
0,
0
],
[
0,
12.355899999999998,
0
],
[
0,
0,
11.0079
]
] | {
"object": {
"SMILES": "COC(=O)CC/C=C/[C@H]1O[C@@H]1c1ccccc1",
"gap": 5.918476248375
},
"node": null
} |
[
[
2.0162,
-3.0179,
-0.5576
],
[
2.6657,
-1.9651,
-1.0564
],
[
2.9641,
3.1058,
2.7138
],
[
2.9003,
-0.6682,
-0.3292
],
[
3.9461,
3.9419,
1.8804
],
[
2.9772,
1.7497,
1.9907
],
[
5.7616,
3.1106,
0.1867
],
[
... | [
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
] | [
[
5.255699999999999,
0,
0
],
[
0,
8.7781,
0
],
[
0,
0,
5.8101
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1CC(=O)C[C@@]23CCC[C@@H]2CC(=O)N13",
"gap": 5.8776591708
},
"node": null
} |
[
[
2.0011,
-2.5507,
-1.5741
],
[
2.7825,
-2.4265,
-0.5002
],
[
8.2963,
-1.7653,
-1.4572
],
[
8.3042,
-0.8084,
-2.6761
],
[
3.0753,
-1.1312,
0.2052
],
[
7.7752,
-0.9061,
-0.295
],
[
4.7632,
0.4604,
1.1376
],
... | [
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
] | [
[
7.789999999999999,
0,
0
],
[
0,
6.9838000000000005,
0
],
[
0,
0,
5.6539
]
] | {
"object": {
"SMILES": "C=CC[C@]1(O)C=CN2C(=O)C[C@H]3CCC[C@]32C1",
"gap": 5.570170519735
},
"node": null
} |
[
[
-2.1658,
0.9068,
0.7712
],
[
-2.7418,
-0.2222,
-0.1159
],
[
2.5858,
0.0269,
0.2234
],
[
-0.7794,
0.3912,
1.1857
],
[
2.0037,
-1.1814,
0.4104
],
[
-1.3702,
-2.4482,
-0.3648
],
[
0.4807,
0.7449,
-1.0021
],
... | [
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
] | [
[
7.039,
0,
0
],
[
0,
5.942,
0
],
[
0,
0,
3.9669
]
] | {
"object": {
"SMILES": "O=C1C=CN2C(=O)C[C@H]3CCC[C@]32C1",
"gap": 4.840905400395
},
"node": null
} |
[
[
-2.3495,
-0.6086,
-0.805
],
[
-2.6342,
0.6806,
-0.0214
],
[
2.7545,
0.0664,
0.0037
],
[
-0.8405,
-0.5145,
-1.0947
],
[
1.9064,
1.096,
-0.7812
],
[
-0.9922,
2.2269,
1.2989
],
[
0.5888,
-0.8573,
1.024
],
... | [
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
] | [
[
7.2275,
0,
0
],
[
0,
5.8025,
0
],
[
0,
0,
4.3205
]
] | {
"object": {
"SMILES": "O=C1CCN2C(=O)C[C@H]3CCC[C@]32C1",
"gap": 5.951129910435
},
"node": null
} |
[
[
1.414,
0.5472,
-0.816
],
[
7.4922,
-1.3573,
-1.7993
],
[
6.5582,
-0.6266,
-2.8044
],
[
6.679,
1.444,
-1.3892
],
[
5.7634,
-0.9197,
-0.0478
],
[
2.8967,
0.822,
-0.817
],
[
7.2418,
-0.8081,
-0.3568
],
[
... | [
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
] | [
[
7.6759,
0,
0
],
[
0,
4.652699999999999,
0
],
[
0,
0,
4.3876
]
] | {
"object": {
"SMILES": "CC(=O)OC1=C[C@H]2CC[C@@H]1CC2=O",
"gap": 5.717111999005
},
"node": null
} |
[
[
3.8751,
1.7765,
-2.8953
],
[
3.6179,
1.3062,
-1.8133
],
[
3.3162,
0.7442,
-0.4969
],
[
3.9353,
1.546,
0.6793
],
[
5.4348,
1.5293,
0.6877
],
[
6.2249,
2.6175,
0.6544
],
[
7.6719,
2.5715,
0.6723
],
[
... | [
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
] | [
[
15.270500000000002,
0,
0
],
[
0,
4.949199999999999,
0
],
[
0,
0,
6.9394
]
] | {
"object": {
"SMILES": "C#CCC/C=C/C=C/C#CCCCCC(=O)O",
"gap": 4.451782594180001
},
"node": null
} |
[
[
5.4224,
4.3791,
0.8062
],
[
5.6054,
3.1939,
0.658
],
[
0.8462,
1.5327,
4.072
],
[
0.349,
1.5192,
5.3993
],
[
2.1312,
1.2747,
3.7296
],
[
-0.0992,
1.5122,
6.5285
],
[
2.6136,
1.286,
2.3648
],
[
-0.65... | [
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
] | [
[
10.7216,
0,
0
],
[
0,
5.5366,
0
],
[
0,
0,
10.877899999999999
]
] | {
"object": {
"SMILES": "C#CC[C@H](O)/C=C/C=C/C#CCCC(=O)O",
"gap": 4.451782594180001
},
"node": null
} |
[
[
1.7658,
-0.6496,
0.1607
],
[
4.18,
-1.0806,
-5.0273
],
[
5.159,
-1.3492,
-4.0701
],
[
3.2901,
-0.0237,
-4.8248
],
[
5.2482,
-0.5639,
-2.9199
],
[
3.3782,
0.7547,
-3.6707
],
[
3.0557,
0.1327,
0.2915
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1148,
0,
0
],
[
0,
5.8524,
0
],
[
0,
0,
8.2366
]
] | {
"object": {
"SMILES": "CC(=O)[C@@H]1[C@@H](c2ccccc2)NN[C@@H]1N",
"gap": 5.14839405146
},
"node": null
} |
[
[
2.2117,
0.8218,
0.571
],
[
-2.3278,
-3.5683,
0.4498
],
[
-1.4378,
-4.4531,
0.9411
],
[
2.8209,
-3.9731,
0.4775
],
[
2.2839,
-5.2518,
0.5338
],
[
-3.7276,
-3.671,
0.702
],
[
0.5969,
-3.0458,
0.7137
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7619,
0,
0
],
[
0,
9.1768,
0
],
[
0,
0,
1.8776000000000002
]
] | {
"object": {
"SMILES": "COC(=O)c1ccc([N+](=O)[O-])c(/C=C/C#N)c1",
"gap": 4.149736220125
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.