position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
10.4472,
-5.5661,
-4.2577
],
[
8.9153,
-5.5059,
-4.2836
],
[
8.3362,
-4.2467,
-4.9495
],
[
8.6363,
-2.9493,
-4.1953
],
[
6.6807,
3.8111,
-4.0065
],
[
7.4629,
2.6843,
-3.318
],
[
8.1573,
-0.5427,
-4.1592
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
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,
1
] | [
[
5.6903999999999995,
0,
0
],
[
0,
11.0434,
0
],
[
0,
0,
3.5448999999999997
]
] | {
"object": {
"SMILES": "CCCCN[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.202853622735001
},
"node": null
} |
[
[
2.6597,
0.023,
3.4907
],
[
1.0892,
-1.4582,
2.1638
],
[
7.7809,
0.8822,
1.4289
],
[
2.548,
-1.0613,
2.4068
],
[
7.6642,
0.5314,
-0.0641
],
[
4.5985,
-0.5453,
1.0667
],
[
5.0405,
0.2389,
-0.184
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.1491,
0,
0
],
[
0,
4.6688,
0
],
[
0,
0,
5.9931
]
] | {
"object": {
"SMILES": "CC(C)N[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 8.038243143770002
},
"node": null
} |
[
[
2.668,
-0.4411,
0.8183
],
[
2.6326,
1.0409,
0.4268
],
[
3.0434,
1.3251,
-1.0206
],
[
8.2405,
2.1712,
-5.9421
],
[
7.4405,
1.1209,
-5.1759
],
[
4.8732,
1.226,
-2.6581
],
[
6.1978,
0.5122,
-2.9929
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4849000000000006,
0,
0
],
[
0,
4.3872,
0
],
[
0,
0,
9.611
]
] | {
"object": {
"SMILES": "CCCN[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.975656958155
},
"node": null
} |
[
[
1.9362,
-1.72,
2.8468
],
[
2.3103,
-0.6097,
-0.0168
],
[
2.8413,
-0.599,
2.3384
],
[
7.6472,
1.93,
-1.9644
],
[
7.2308,
1.4129,
-0.5815
],
[
4.574,
-0.0345,
0.7378
],
[
5.0565,
-0.0333,
-0.7272
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3796,
0,
0
],
[
0,
6.3498,
0
],
[
0,
0,
6.5132
]
] | {
"object": {
"SMILES": "CCN(C)[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.540274797355
},
"node": null
} |
[
[
2.7307,
2.543,
-0.9743
],
[
0.94,
-0.5363,
1.2872
],
[
2.4554,
2.1646,
0.4899
],
[
2.1944,
-0.2828,
0.4478
],
[
8.0606,
-0.3524,
0.1125
],
[
7.6643,
-0.7418,
1.546
],
[
4.4333,
0.7512,
0.8557
],
[
5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
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,
1
] | [
[
9.5977,
0,
0
],
[
0,
5.3244,
0
],
[
0,
0,
4.8179
]
] | {
"object": {
"SMILES": "CCN(CC)[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.777013847289999
},
"node": null
} |
[
[
2.31,
0.4928,
-1.9632
],
[
0.5157,
-0.1975,
-0.5168
],
[
4.3172,
0.6722,
3.4489
],
[
3.3665,
1.8537,
3.6789
],
[
2.4139,
1.088,
0.3811
],
[
1.6725,
1.3576,
1.7129
],
[
2.5918,
2.36,
2.4558
],
[
3.18... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.496099999999999,
0,
0
],
[
0,
4.5489,
0
],
[
0,
0,
7.755
]
] | {
"object": {
"SMILES": "CN(C)[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.59197642895
},
"node": null
} |
[
[
1.2994,
0.9625,
1.3358
],
[
2.7355,
0.7425,
0.8689
],
[
9.0385,
-2.5634,
2.2537
],
[
7.6592,
-2.7701,
1.6331
],
[
4.7113,
-0.7009,
1.1412
],
[
5.1669,
-2.0966,
1.6149
],
[
6.5911,
-1.843,
2.1989
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5128,
0,
0
],
[
0,
6.481999999999999,
0
],
[
0,
0,
3.5667999999999997
]
] | {
"object": {
"SMILES": "CCN[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 8.013752897225
},
"node": null
} |
[
[
1.1418,
0.6645,
1.6753
],
[
5.6838,
-2.4021,
0.3383
],
[
4.79,
-3.5593,
-0.1246
],
[
2.3808,
-1.2764,
0.8286
],
[
2.5707,
-2.1606,
-0.4093
],
[
3.2869,
-3.4198,
0.1431
],
[
2.2014,
-2.3399,
1.9354
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8447000000000005,
0,
0
],
[
0,
6.0672999999999995,
0
],
[
0,
0,
5.183
]
] | {
"object": {
"SMILES": "CN[C@@H]1[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]1O",
"gap": 7.70082196915
},
"node": null
} |
[
[
3.5522,
-0.0212,
-2.2366
],
[
5.4914,
-0.4391,
-3.8389
],
[
5.063,
1.8772,
-2.9353
],
[
7.9145,
-2.9894,
2.7975
],
[
7.2666,
-2.8429,
1.422
],
[
8.2326,
-3.0448,
0.2445
],
[
8.5155,
-1.5975,
-0.2541
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4905,
0,
0
],
[
0,
6.4944999999999995,
0
],
[
0,
0,
8.561499999999999
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.530732412
},
"node": null
} |
[
[
5.712,
3.0914,
0.115
],
[
5.3618,
0.7042,
-1.9012
],
[
6.5876,
2.8433,
-1.1182
],
[
2.8447,
7.165,
-3.2233
],
[
5.9115,
2.0801,
-2.2589
],
[
3.8133,
5.997,
-3.3741
],
[
4.5933,
5.9762,
-4.6922
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8287,
0,
0
],
[
0,
8.023800000000001,
0
],
[
0,
0,
7.3641000000000005
]
] | {
"object": {
"SMILES": "CC[C@@H](C)OC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.791961708480001
},
"node": null
} |
[
[
6.4328,
-1.5419,
2.5979
],
[
4.2886,
-2.774,
1.9959
],
[
5.1151,
-5.4831,
-5.4218
],
[
5.5954,
-1.4657,
0.2516
],
[
5.6757,
-2.3267,
1.5155
],
[
5.6339,
-4.9692,
-4.0807
],
[
5.3144,
-5.881,
-2.8859
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.242699999999999,
0,
0
],
[
0,
6.3553999999999995,
0
],
[
0,
0,
9.9417
]
] | {
"object": {
"SMILES": "CC(C)COC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.522568996484999
},
"node": null
} |
[
[
5.5199,
0.3145,
5.9029
],
[
6.6514,
1.134,
5.2739
],
[
7.1927,
0.5025,
3.9835
],
[
8.3135,
1.3344,
3.3712
],
[
7.7205,
-0.7535,
-3.2176
],
[
7.5731,
0.1611,
-2.0038
],
[
8.3711,
1.4713,
-2.0976
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7225,
0,
0
],
[
0,
5.403499999999999,
0
],
[
0,
0,
10.9015
]
] | {
"object": {
"SMILES": "CCCCOC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.511684442465
},
"node": null
} |
[
[
1.6857,
-0.032,
0.0755
],
[
-0.2114,
1.6145,
3.9478
],
[
0.6552,
0.523,
1.0542
],
[
1.0556,
1.6272,
3.1021
],
[
0.3059,
2.0055,
0.8456
],
[
1.0478,
2.7085,
1.9953
],
[
-1.0305,
0.4243,
5.8179
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2496,
0,
0
],
[
0,
5.6228,
0
],
[
0,
0,
7.7475
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@H](COC(F)(F)F)[C@H](O)[C@@H]1O",
"gap": 8.084502498355
},
"node": null
} |
[
[
2.9366,
1.342,
2.0564
],
[
3.2134,
-1.0023,
1.6216
],
[
4.2731,
0.6402,
0.1746
],
[
8.0807,
0.1925,
-2.4792
],
[
5.5175,
-0.1469,
-0.2677
],
[
7.0356,
1.0035,
-1.7002
],
[
6.7681,
0.1593,
0.5601
],
[
... | [
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
] | [
[
7.0905000000000005,
0,
0
],
[
0,
4.0959,
0
],
[
0,
0,
6.6517
]
] | {
"object": {
"SMILES": "CN(C)C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.668168307090001
},
"node": null
} |
[
[
5.2801,
0.0808,
0.9127
],
[
4.5666,
-1.2689,
0.8833
],
[
4.0639,
-3.2084,
-0.5065
],
[
6.3339,
-5.3636,
-3.9391
],
[
4.3251,
-3.8448,
-1.867
],
[
6.133,
-5.2748,
-2.4182
],
[
3.7523,
-5.2592,
-2.019
],
... | [
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
] | [
[
4.6988,
0,
0
],
[
0,
8.2209,
0
],
[
0,
0,
6.3408999999999995
]
] | {
"object": {
"SMILES": "CCNC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 6.936182049245001
},
"node": null
} |
[
[
1.0618,
4.6053,
1.4066
],
[
2.7248,
3.8795,
4.8022
],
[
1.9533,
3.4154,
1.7667
],
[
3.2233,
4.5911,
3.5311
],
[
4.1746,
2.652,
2.3336
],
[
8.7846,
2.193,
2.5605
],
[
5.6361,
3.0234,
2.6088
],
[
7.52... | [
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,
1,
1,
1,
1
] | [
[
9.9386,
0,
0
],
[
0,
4.5406,
0
],
[
0,
0,
5.7223
]
] | {
"object": {
"SMILES": "CCN(CC)C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 6.66678933725
},
"node": null
} |
[
[
6.7379,
1.779,
2.1308
],
[
5.3105,
0.1313,
-0.9464
],
[
5.819,
0.8983,
1.2837
],
[
5.1065,
2.4873,
-0.4407
],
[
5.8111,
5.1063,
-4.0934
],
[
5.6876,
3.1721,
-1.6776
],
[
5.7285,
5.3269,
-2.5831
],
[
... | [
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,
1,
1
] | [
[
4.655499999999999,
0,
0
],
[
0,
7.0404,
0
],
[
0,
0,
7.8226
]
] | {
"object": {
"SMILES": "CCN(C)C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.518505689315
},
"node": null
} |
[
[
4.2391,
0.2067,
-2.1308
],
[
3.4722,
-0.981,
-1.5369
],
[
4.052,
-1.5066,
-0.2196
],
[
5.953,
-2.6111,
0.8325
],
[
10.3139,
-3.0163,
-0.4294
],
[
7.3647,
-3.1282,
0.5909
],
[
9.5224,
-2.1973,
0.5926
],
... | [
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,
1,
1
] | [
[
8.9348,
0,
0
],
[
0,
6.544499999999999,
0
],
[
0,
0,
5.7585
]
] | {
"object": {
"SMILES": "CCCNC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.05863328197
},
"node": null
} |
[
[
6.4834,
0.3259,
1.3243
],
[
6.4877,
2.7569,
1.9981
],
[
5.0277,
1.4275,
-1.2104
],
[
5.5641,
4.3088,
-4.7992
],
[
5.8222,
1.6939,
1.1193
],
[
5.2401,
1.9348,
-2.6335
],
[
6.0038,
4.0645,
-3.3542
],
[
... | [
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,
1,
1
] | [
[
4.9804,
0,
0
],
[
0,
5.4940999999999995,
0
],
[
0,
0,
8.3858
]
] | {
"object": {
"SMILES": "CC(C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.28176663938
},
"node": null
} |
[
[
2.6395,
-0.2623,
0.5697
],
[
3.7914,
-0.7862,
-0.2936
],
[
5.0644,
-1.0651,
0.519
],
[
6.2738,
-1.5013,
-0.3125
],
[
7.2173,
-3.2668,
-1.7513
],
[
7.8835,
-7.3725,
-4.0299
],
[
6.9775,
-4.7238,
-2.1238
],... | [
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,
1,
1,
1,
1
] | [
[
7.392199999999999,
0,
0
],
[
0,
9.1295,
0
],
[
0,
0,
6.3282
]
] | {
"object": {
"SMILES": "CCCCNC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 8.198790315565
},
"node": null
} |
[
[
6.35,
2.6364,
-1.2557
],
[
3.8739,
2.5121,
-1.7873
],
[
5.3204,
0.459,
-2.0615
],
[
6.6727,
-1.5711,
-2.2476
],
[
8.6908,
-3.9282,
1.3595
],
[
5.0971,
1.7512,
-1.2578
],
[
7.7869,
-2.3665,
-1.5919
],
[
... | [
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,
1,
1,
1,
1
] | [
[
7.7328,
0,
0
],
[
0,
9.0781,
0
],
[
0,
0,
5.8094
]
] | {
"object": {
"SMILES": "CC(C)CNC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 6.9116918027
},
"node": null
} |
[
[
1.2787,
-1.9382,
-1.2839
],
[
0.8691,
-2.1908,
-3.7529
],
[
2.2302,
-0.2613,
-2.9138
],
[
4.2088,
-2.4367,
-1.9745
],
[
6.6586,
-6.0487,
-3.5411
],
[
5.3909,
-3.2815,
-2.4449
],
[
5.3612,
-5.2646,
-3.7514
... | [
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,
1,
1,
1,
1
] | [
[
7.7269,
0,
0
],
[
0,
7.3688,
0
],
[
0,
0,
5.978000000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.191969068714999
},
"node": null
} |
[
[
1.2567,
0.4859,
0.4372
],
[
3.511,
1.0378,
-0.2993
],
[
7.9968,
0.9112,
-1.5368
],
[
4.8036,
0.4639,
-0.8847
],
[
6.9654,
1.3752,
-0.5049
],
[
5.5451,
-0.5011,
0.0467
],
[
6.6629,
0.3818,
0.6345
],
[
... | [
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
] | [
[
8.4627,
0,
0
],
[
0,
4.2712,
0
],
[
0,
0,
4.3776
]
] | {
"object": {
"SMILES": "CNC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.205574761240001
},
"node": null
} |
[
[
5.1114,
4.2377,
-0.9606
],
[
4.1322,
3.109,
-0.6806
],
[
6.9672,
-3.2133,
-1.3463
],
[
6.5634,
-1.8016,
-1.7673
],
[
7.7363,
-0.8172,
-1.8844
],
[
7.6411,
0.0255,
-0.5795
],
[
6.1221,
-0.0273,
-0.2586
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.2912,
0,
0
],
[
0,
9.129100000000001,
0
],
[
0,
0,
3.8670999999999998
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.50896330396
},
"node": null
} |
[
[
9.7938,
-0.9929,
5.5621
],
[
8.4401,
-1.2333,
6.2432
],
[
7.2186,
-0.8053,
5.4154
],
[
7.0176,
-1.6102,
4.1213
],
[
7.8211,
0.0595,
-1.6528
],
[
6.6294,
0.4817,
-0.7898
],
[
6.9158,
1.5573,
0.2528
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.226000000000001,
0,
0
],
[
0,
5.5092,
0
],
[
0,
0,
9.6619
]
] | {
"object": {
"SMILES": "CCCC/N=C(/O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.84094220157
},
"node": null
} |
[
[
1.1365,
0.0835,
2.2434
],
[
4.317,
-0.1013,
3.2192
],
[
2.271,
1.0926,
2.4391
],
[
6.2904,
-3.446,
0.0112
],
[
5.0858,
-2.5138,
0.1293
],
[
4.6426,
-1.8572,
-1.1844
],
[
5.3617,
-0.4871,
-1.1238
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.907,
0,
0
],
[
0,
6.3233,
0
],
[
0,
0,
6.1594
]
] | {
"object": {
"SMILES": "CCN(C)C(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.827336509045001
},
"node": null
} |
[
[
1.977,
-0.6869,
-1.3787
],
[
2.1583,
3.5639,
-0.2885
],
[
2.6259,
0.2806,
-0.3875
],
[
2.3844,
2.5481,
-1.4112
],
[
6.3003,
-2.5702,
-2.1836
],
[
5.7388,
-1.1653,
-2.3707
],
[
6.7641,
-0.1016,
-2.755
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4637,
0,
0
],
[
0,
7.79,
0
],
[
0,
0,
4.3308
]
] | {
"object": {
"SMILES": "CCN(CC)C(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.79740398549
},
"node": null
} |
[
[
2.2806,
-2.781,
5.629
],
[
3.3974,
-1.4189,
3.9177
],
[
0.8163,
-0.3219,
3.0794
],
[
-3.533,
-1.8979,
1.856
],
[
-0.6101,
0.0172,
2.6422
],
[
-2.5676,
-1.2774,
2.8571
],
[
0.9031,
-1.3227,
4.2383
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6372,
0,
0
],
[
0,
6.081099999999999,
0
],
[
0,
0,
5.4036
]
] | {
"object": {
"SMILES": "CN(C)C(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.20557476124
},
"node": null
} |
[
[
3.7042,
0.9989,
4.3884
],
[
4.1199,
1.2629,
2.9427
],
[
10.1592,
0.9437,
-0.6958
],
[
6.6851,
3.3627,
1.2735
],
[
9.0058,
1.9502,
-0.6545
],
[
8.04,
2.6685,
1.3981
],
[
5.2779,
2.2361,
2.8317
],
[
9... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9664,
0,
0
],
[
0,
5.7865,
0
],
[
0,
0,
6.9768
]
] | {
"object": {
"SMILES": "CCC(=O)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 7.349795102005
},
"node": null
} |
[
[
3.4496,
-4.8331,
3.2514
],
[
3.551,
-3.3049,
3.2525
],
[
3.9536,
-2.7041,
1.8895
],
[
7.373,
-7.5411,
2.2981
],
[
7.6521,
-2.8652,
1.9973
],
[
7.1915,
-6.1997,
1.5864
],
[
8.107,
-4.2283,
2.5723
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4496,
0,
0
],
[
0,
6.7516,
0
],
[
0,
0,
4.6519
]
] | {
"object": {
"SMILES": "CCCC(=O)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.87359586363
},
"node": null
} |
[
[
3.2173,
-1.4046,
2.9226
],
[
3.4988,
-1.9605,
0.4536
],
[
9.1179,
-0.9689,
-1.4604
],
[
7.2672,
-2.5736,
2.3634
],
[
3.5762,
-2.4935,
1.8965
],
[
8.9155,
-1.4396,
-0.0259
],
[
7.8816,
-3.1947,
1.1072
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6707,
0,
0
],
[
0,
4.1237,
0
],
[
0,
0,
6.0293
]
] | {
"object": {
"SMILES": "CC(C)C(=O)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 7.415102426125
},
"node": null
} |
[
[
0.4874,
-0.6952,
1.8237
],
[
1.8105,
0.0753,
1.7492
],
[
2.7491,
-0.1543,
2.9555
],
[
5.2179,
-1.4073,
1.8554
],
[
7.8022,
-0.0016,
5.4683
],
[
6.4816,
-1.1203,
2.6733
],
[
6.5249,
-0.7102,
5.0082
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.0755,
0,
0
],
[
0,
4.4326,
0
],
[
0,
0,
6.2565
]
] | {
"object": {
"SMILES": "CCC/C(O)=N\\C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.074960113
},
"node": null
} |
[
[
1.5136,
-3.5693,
-1.5649
],
[
0.7981,
-5.617,
-0.2205
],
[
0.4585,
-2.1827,
2.0966
],
[
-1.1184,
-6.2902,
3.9308
],
[
1.001,
-4.0891,
-0.2065
],
[
-0.3101,
-2.8588,
3.2393
],
[
-0.1341,
-5.128,
3.8782
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.299300000000001,
0,
0
],
[
0,
5.9544,
0
],
[
0,
0,
8.850200000000001
]
] | {
"object": {
"SMILES": "CC(C)/C(O)=N\\C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.126661744595
},
"node": null
} |
[
[
3.8018,
-0.9713,
-0.49
],
[
3.0171,
-2.1961,
0.0131
],
[
0.3046,
-1.7723,
1.2342
],
[
-0.5176,
-6.2414,
-0.1173
],
[
-0.4773,
-3.0856,
1.1734
],
[
0.0252,
-5.3797,
1.024
],
[
2.6392,
-2.0894,
1.4818
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4493,
0,
0
],
[
0,
7.9792000000000005,
0
],
[
0,
0,
4.7620000000000005
]
] | {
"object": {
"SMILES": "CC/C(O)=N\\C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.0232584814050005
},
"node": null
} |
[
[
5.5796,
1.634,
-7.6888
],
[
4.4874,
0.752,
-4.8847
],
[
5.2722,
2.5749,
-6.5171
],
[
11.126,
-0.2689,
-5.468
],
[
7.1971,
1.4452,
-3.5756
],
[
5.4008,
1.9579,
-5.1174
],
[
9.7712,
0.4394,
-5.4488
],
[
... | [
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
] | [
[
8.3539,
0,
0
],
[
0,
5.5863,
0
],
[
0,
0,
6.2249
]
] | {
"object": {
"SMILES": "CC[C@@H](C)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.362058625865
},
"node": null
} |
[
[
2.6493,
-2.2214,
-6.2385
],
[
1.0621,
-0.3283,
-5.6551
],
[
8.5406,
-3.2169,
-5.1532
],
[
3.0527,
-0.7757,
-4.1976
],
[
5.0088,
-1.1533,
-2.8857
],
[
2.5173,
-0.819,
-5.6288
],
[
7.2482,
-2.4216,
-4.9761
... | [
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
] | [
[
8.9264,
0,
0
],
[
0,
5.6811,
0
],
[
0,
0,
5.3811
]
] | {
"object": {
"SMILES": "CC(C)COC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.525326936165
},
"node": null
} |
[
[
3.3106,
5.7162,
4.0634
],
[
4.2256,
5.0663,
3.0215
],
[
3.6169,
5.0593,
1.6134
],
[
4.5029,
4.4017,
0.5636
],
[
10.3454,
5.8359,
-3.0368
],
[
6.6437,
4.5832,
-0.481
],
[
9.0203,
6.0438,
-2.3258
],
[
... | [
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
] | [
[
8.8024,
0,
0
],
[
0,
5.1769,
0
],
[
0,
0,
8.84
]
] | {
"object": {
"SMILES": "CCCCOC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.26137650118
},
"node": null
} |
[
[
1.7559,
0.5203,
1.2678
],
[
2.0952,
-0.9508,
-0.7723
],
[
2.8885,
4.8384,
-3.4591
],
[
4.4418,
1.0782,
-1.1698
],
[
2.7332,
0.0444,
0.1982
],
[
2.9686,
3.7693,
-2.3721
],
[
4.8178,
2.3589,
-1.9114
],
[
... | [
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
] | [
[
4.844799999999999,
0,
0
],
[
0,
7.4228,
0
],
[
0,
0,
6.7834
]
] | {
"object": {
"SMILES": "CC(C)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.47362530457
},
"node": null
} |
[
[
5.4384,
-3.0572,
-3.1335
],
[
5.0861,
-1.6615,
-2.6093
],
[
5.1447,
-1.5393,
-1.0917
],
[
10.5565,
-4.0715,
-0.1007
],
[
6.6202,
-1.7108,
0.7728
],
[
9.3107,
-3.2371,
-0.391
],
[
8.0522,
-2.014,
1.2051
],... | [
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
] | [
[
7.1057999999999995,
0,
0
],
[
0,
5.7208000000000006,
0
],
[
0,
0,
6.5268999999999995
]
] | {
"object": {
"SMILES": "CCCOC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.489952135600001
},
"node": null
} |
[
[
1.6256,
1.6501,
0.0077
],
[
3.4148,
0.4121,
-1.1351
],
[
-1.4134,
0.1754,
3.4292
],
[
-0.558,
-0.0071,
2.1778
],
[
-0.3853,
-1.4506,
1.7209
],
[
0.9608,
-1.8628,
2.3508
],
[
1.762,
-0.5218,
2.2551
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.546,
0,
0
],
[
0,
5.5213,
0
],
[
0,
0,
6.2312
]
] | {
"object": {
"SMILES": "CN(C)C(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.990604819345
},
"node": null
} |
[
[
4.4565,
-1.22,
-2.4526
],
[
4.3492,
-0.598,
-1.0707
],
[
4.8814,
-5.6764,
2.0699
],
[
4.6502,
-1.0944,
1.243
],
[
5.0036,
-4.3576,
1.3107
],
[
5.0603,
-2.1779,
2.237
],
[
6.4497,
-3.8529,
1.1503
],
[
... | [
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
] | [
[
4.4917,
0,
0
],
[
0,
6.8025,
0
],
[
0,
0,
6.4471
]
] | {
"object": {
"SMILES": "CCOC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.547096044205
},
"node": null
} |
[
[
5.7474,
-3.7005,
-3.845
],
[
5.9749,
-1.5386,
-2.5724
],
[
3.8687,
-2.9403,
-2.3548
],
[
6.1179,
-7.8394,
0.8517
],
[
5.9955,
-3.2748,
-0.1701
],
[
6.2093,
-6.592,
-0.0265
],
[
6.4127,
-4.3761,
0.8041
],
... | [
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
] | [
[
5.5128,
0,
0
],
[
0,
7.7463,
0
],
[
0,
0,
6.5195
]
] | {
"object": {
"SMILES": "CC(C)(C)OC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.351174071845
},
"node": null
} |
[
[
2.566,
1.3283,
-0.8479
],
[
6.7523,
-4.1969,
-1.5429
],
[
3.7538,
-0.7313,
-0.8162
],
[
5.591,
-3.26,
-1.8702
],
[
5.1731,
-1.2779,
-0.6265
],
[
5.9633,
-2.081,
-2.7689
],
[
6.1528,
-0.914,
-1.7674
],
[... | [
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
] | [
[
5.767799999999999,
0,
0
],
[
0,
7.5346,
0
],
[
0,
0,
4.1687
]
] | {
"object": {
"SMILES": "COC[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 8.264097639685
},
"node": null
} |
[
[
1.2361,
-0.4611,
-0.1968
],
[
-0.6267,
-3.693,
2.5934
],
[
0.3905,
-0.9545,
0.9619
],
[
0.5281,
-3.206,
1.7141
],
[
1.124,
-0.9385,
2.3087
],
[
1.6196,
-2.3894,
2.4388
],
[
2.4906,
-1.0771,
-0.1799
],
[... | [
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3828,
0,
0
],
[
0,
5.0674,
0
],
[
0,
0,
5.2978
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O",
"gap": 7.738917908219999
},
"node": null
} |
[
[
1.3218,
-0.0081,
-0.331
],
[
-1.5944,
3.4761,
-1.5968
],
[
0.9992,
1.4069,
-0.7779
],
[
-0.7524,
2.9526,
-0.4328
],
[
1.5605,
2.5307,
0.1085
],
[
0.5889,
3.6877,
-0.2034
],
[
0.7031,
-0.9778,
-1.1601
],
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.6083,
0,
0
],
[
0,
6.2297,
0
],
[
0,
0,
3.6829
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@H](CS)[C@H](O)[C@@H]1O",
"gap": 7.104892636555
},
"node": null
} |
[
[
-4.7369,
1.1052,
-1.5851
],
[
-3.5368,
0.4057,
-1.4506
],
[
-5.3226,
4.6404,
1.0393
],
[
-4.9492,
2.2475,
-0.8213
],
[
-4.1885,
3.9193,
0.896
],
[
-2.5558,
0.8445,
-0.5608
],
[
1.574,
2.3552,
2.3607
],
... | [
6,
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
] | [
[
9.7196,
0,
0
],
[
0,
6.843299999999999,
0
],
[
0,
0,
7.3156
]
] | {
"object": {
"SMILES": "O=C/C=C/c1ccccc1OCc1ccncc1",
"gap": 4.09803458853
},
"node": null
} |
[
[
0.9178,
0.3929,
0.0273
],
[
3.2951,
1.2231,
0.2679
],
[
4.7104,
1.0236,
0.2908
],
[
4.8852,
-2.6384,
-0.2236
],
[
6.7604,
-0.3796,
0.0904
],
[
2.4079,
0.2023,
0.0642
],
[
5.2558,
-0.2197,
0.1147
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.841100000000001,
0,
0
],
[
0,
9.2651,
0
],
[
0,
0,
3.8735
]
] | {
"object": {
"SMILES": "CC1=CC=C(CO)/C(=C/NNC(=N)N)C1=O",
"gap": 3.551085749025
},
"node": null
} |
[
[
1.1991,
-0.0921,
0.211
],
[
0.5267,
3.6769,
0.7482
],
[
0.7819,
1.3204,
-0.1999
],
[
1.4783,
2.4853,
0.535
],
[
0.6416,
-0.4276,
1.591
],
[
-0.0041,
1.5212,
-1.1004
],
[
2.1458,
2.0599,
1.7046
],
[
... | [
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.4574999999999996,
0,
0
],
[
0,
6.2379,
0
],
[
0,
0,
3.5461
]
] | {
"object": {
"SMILES": "O=C(O)CC(=O)[C@H](O)CS",
"gap": 5.62731442834
},
"node": null
} |
[
[
0.9067,
-0.1149,
0.0912
],
[
10.8305,
2.1697,
0.0929
],
[
8.6825,
3.5231,
0.0923
],
[
3.0653,
-1.3109,
0.0931
],
[
7.2953,
3.6122,
0.0913
],
[
4.4153,
-1.2633,
0.0934
],
[
2.9813,
1.171,
0.0909
],
[
... | [
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
] | [
[
10.9738,
0,
0
],
[
0,
6.8383,
0
],
[
0,
0,
1.7635
]
] | {
"object": {
"SMILES": "[CH2]c1ccc2c(c1)C(=O)c1ccc(C)cc1[N]2",
"gap": 2.838147460715
},
"node": null
} |
[
[
0.9725,
-0.1055,
0.1431
],
[
3.5945,
-2.1941,
-0.0767
],
[
3.2411,
-3.4373,
0.3012
],
[
2.834,
-1.309,
2.1418
],
[
1.7959,
-5.0574,
3.2256
],
[
2.468,
0.012,
-0.0316
],
[
3.3765,
-0.9895,
0.7933
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8526,
0,
0
],
[
0,
6.8755999999999995,
0
],
[
0,
0,
5.742
]
] | {
"object": {
"SMILES": "CC(=O)[C@H]1[CH]C2=C(C=C1)N=C[N]C2=O",
"gap": 3.4776150093900005
},
"node": null
} |
[
[
0.7336,
1.3361,
-0.3198
],
[
-0.5778,
1.5694,
-0.4828
],
[
2.5309,
-0.2512,
0.3258
],
[
-0.9396,
-0.8251,
0.1689
],
[
1.2119,
0.0276,
0.1116
],
[
-1.5742,
0.5066,
-0.17
],
[
0.3137,
-1.0361,
0.3118
],
[... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1
] | [
[
8.0952,
0,
0
],
[
0,
4.1959,
0
],
[
0,
0,
3.0065999999999997
]
] | {
"object": {
"SMILES": "[O][N]/C=C1\\C=C[C@@H]([N+](=O)[O-])C=N1",
"gap": 2.62861979583
},
"node": null
} |
[
[
3.3679,
-7.997,
3.7961
],
[
10.6485,
-5.242,
2.0363
],
[
3.9094,
-6.9335,
3.6125
],
[
4.5854,
-5.6558,
3.3896
],
[
6.096,
-5.8327,
3.1573
],
[
12.7811,
-1.5796,
1.3621
],
[
11.951,
-0.5078,
1.5458
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.9481,
0,
0
],
[
0,
9.4745,
0
],
[
0,
0,
3.1594999999999995
]
] | {
"object": {
"SMILES": "C#CCCC(=O)O[N][C](C)c1nccs1",
"gap": 4.63137773551
},
"node": null
} |
[
[
3.2135,
0.4378,
1.4146
],
[
-1.3146,
-4.2581,
4.3002
],
[
-0.2023,
-5.2398,
3.905
],
[
-0.7668,
-2.8299,
4.4049
],
[
4.3395,
-2.6097,
-2.6256
],
[
4.5194,
-1.2471,
-2.8752
],
[
0.6735,
-4.7088,
2.8021
],
... | [
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
] | [
[
7.2117,
0,
0
],
[
0,
8.0198,
0
],
[
0,
0,
8.9788
]
] | {
"object": {
"SMILES": "C/C(=N/O)c1ccccc1C#CC1=CCCCC1",
"gap": 4.454503732685
},
"node": null
} |
[
[
0.9994,
-0.1417,
0.0044
],
[
4.0923,
3.0119,
0.7579
],
[
2.456,
-0.0513,
-0.0071
],
[
7.1771,
-1.1974,
-0.0563
],
[
7.9017,
-0.012,
-0.1963
],
[
3.6652,
0.041,
-0.0175
],
[
5.7894,
-1.1523,
0.0182
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.4437,
0,
0
],
[
0,
7.3094,
0
],
[
0,
0,
3.2443999999999997
]
] | {
"object": {
"SMILES": "CC#Cc1ccccc1/C(C)=N/O",
"gap": 4.993289156675
},
"node": null
} |
[
[
4.9063,
-2.9891,
0.9273
],
[
9.2532,
0.2173,
-2.7545
],
[
4.3228,
-1.8957,
1.4192
],
[
5.0336,
-0.6255,
1.8011
],
[
4.5474,
0.5919,
0.9894
],
[
5.1513,
1.9324,
1.437
],
[
6.6761,
2.0724,
1.2191
],
[
... | [
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
] | [
[
6.970099999999999,
0,
0
],
[
0,
6.914899999999999,
0
],
[
0,
0,
6.6952
]
] | {
"object": {
"SMILES": "C=CCCCC/C=C/C(C)=O",
"gap": 5.2790086997
},
"node": null
} |
[
[
2.2119,
-0.4566,
-1.3218
],
[
2.0867,
3.2743,
1.4979
],
[
4.3091,
4.6867,
-0.2946
],
[
2.0589,
0.3137,
-0.2465
],
[
2.7664,
2.7334,
0.2433
],
[
3.1106,
1.221,
0.3202
],
[
4.9377,
2.3292,
-0.5267
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.909,
0,
0
],
[
0,
6.3936,
0
],
[
0,
0,
4.2456
]
] | {
"object": {
"SMILES": "C=C[C@H]1OC(=O)N(C)[C@@H]1C",
"gap": 6.936182049245
},
"node": null
} |
[
[
1.456,
0.4853,
0.2657
],
[
2.922,
-0.0021,
-2.4082
],
[
3.6064,
1.3341,
-2.2365
],
[
3.4512,
0.3957,
2.4459
],
[
2.9662,
-0.9158,
-1.1589
],
[
3.8364,
1.6289,
1.5594
],
[
4.7527,
3.1799,
-1.0354
],
[
... | [
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
] | [
[
5.355,
0,
0
],
[
0,
5.841100000000001,
0
],
[
0,
0,
6.4741
]
] | {
"object": {
"SMILES": "C[C@@]12CCC=C(CO)[C@@]13CC[C@@H]2OC3",
"gap": 6.61236656715
},
"node": null
} |
[
[
1.4013,
0.267,
0.2896
],
[
6.6656,
4.6699,
1.9469
],
[
2.9257,
-0.0627,
-2.3587
],
[
3.5998,
1.2672,
-2.1099
],
[
3.3436,
0.1017,
2.5154
],
[
2.9699,
-1.0407,
-1.16
],
[
3.7236,
1.3812,
1.6937
],
[
... | [
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
] | [
[
7.1501,
0,
0
],
[
0,
7.4498999999999995,
0
],
[
0,
0,
6.519
]
] | {
"object": {
"SMILES": "COCOCC1=CCC[C@@]2(C)[C@@H]3CC[C@]12CO3",
"gap": 6.67223161426
},
"node": null
} |
[
[
5.3824,
-0.1792,
2.1189
],
[
8.7495,
-2.7395,
-2.624
],
[
7.3658,
-3.3773,
-2.8586
],
[
9.8939,
-3.5939,
-3.1879
],
[
6.2408,
-2.5095,
-2.3685
],
[
11.302,
-2.9712,
-3.0389
],
[
5.3675,
-2.8429,
-1.4144
]... | [
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
] | [
[
9.4369,
0,
0
],
[
0,
5.3049,
0
],
[
0,
0,
6.8616
]
] | {
"object": {
"SMILES": "CC(=O)OC/C=C/CCCCC=O",
"gap": 6.119840497745
},
"node": null
} |
[
[
1.9101,
1.0637,
-1.4607
],
[
0.4365,
0.9263,
-1.8761
],
[
2.0949,
0.7217,
0.0241
],
[
-1.9229,
-8.6634,
2.1738
],
[
-0.1981,
-0.3229,
-1.3185
],
[
1.6842,
-0.7336,
0.3055
],
[
-0.8091,
-8.0936,
1.4908
],
... | [
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
] | [
[
6.8781,
0,
0
],
[
0,
11.7791,
0
],
[
0,
0,
5.8742
]
] | {
"object": {
"SMILES": "O=C(/C=C/c1ccco1)OC1=CCCCC1",
"gap": 4.23953379079
},
"node": null
} |
[
[
-0.2878,
1.1677,
0.0508
],
[
-0.5227,
-1.2488,
0.0122
],
[
1.6898,
-0.2384,
-0.0012
],
[
-2.5557,
0.2091,
0.0662
],
[
-1.1039,
0.0276,
0.0422
],
[
1.1044,
1.0262,
0.0288
],
[
0.8671,
-1.3696,
-0.0091
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.5963,
0,
0
],
[
0,
6.1975999999999996,
0
],
[
0,
0,
0.49319999999999997
]
] | {
"object": {
"SMILES": "N=C(S)N/N=C/c1cc(O)cc(O)c1",
"gap": 4.424571209130001
},
"node": null
} |
[
[
2.3638,
1.301,
2.3626
],
[
7.2267,
3.2565,
0.8024
],
[
5.4346,
4.4629,
-0.5223
],
[
2.9745,
2.2191,
1.6116
],
[
3.526,
1.967,
0.2338
],
[
5.5491,
1.5088,
-1.1974
],
[
5.7181,
3.3729,
0.5244
],
[
5.0... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8152,
0,
0
],
[
0,
5.1475,
0
],
[
0,
0,
5.4726
]
] | {
"object": {
"SMILES": "C=CC[C@@H](C=O)C(C)C",
"gap": 6.016437234555
},
"node": null
} |
[
[
5.4705,
2.3009,
-2.0742
],
[
4.6323,
-4.1473,
2.0944
],
[
5.4984,
-3.0217,
4.1813
],
[
3.7921,
-1.8573,
2.7314
],
[
5.8833,
2.566,
-0.6356
],
[
7.3789,
-2.9404,
1.8162
],
[
6.1541,
-2.171,
1.9218
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.7348,
0,
0
],
[
0,
8.0863,
0
],
[
0,
0,
7.3759999999999994
]
] | {
"object": {
"SMILES": "CCO[C](O)[N][N][C](C#N)C(C)(C)C",
"gap": 5.074923311825001
},
"node": null
} |
[
[
0.6435,
-1.475,
-0.4028
],
[
1.9991,
-0.0228,
-1.9992
],
[
3.5653,
3.3177,
4.9547
],
[
5.7066,
3.5554,
3.639
],
[
3.4802,
3.7186,
2.4665
],
[
4.984,
0.7188,
4.3671
],
[
2.0267,
-1.0053,
-0.8379
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2656,
0,
0
],
[
0,
7.3696,
0
],
[
0,
0,
8.6625
]
] | {
"object": {
"SMILES": "CC(C)O[C](O)[N][N][C](C#N)C(C)(C)C",
"gap": 5.0613176193000005
},
"node": null
} |
[
[
1.6631,
-0.3646,
1.1478
],
[
3.5512,
3.9931,
0.2699
],
[
3.8885,
3.8144,
-2.2382
],
[
2.5405,
0.5836,
0.8221
],
[
4.9705,
0.2153,
-2.1016
],
[
2.9898,
0.8515,
-0.5896
],
[
4.5249,
0.833,
-0.7686
],
[
... | [
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
] | [
[
5.877800000000001,
0,
0
],
[
0,
5.6534,
0
],
[
0,
0,
5.244400000000001
]
] | {
"object": {
"SMILES": "C=C[C@H]1OC(C)(C)O[C@@H]1CC(=O)O",
"gap": 6.79740398549
},
"node": null
} |
[
[
0.6019,
0.9813,
0.6953
],
[
4.5916,
-4.9637,
2.8512
],
[
1.834,
0.569,
0.4008
],
[
5.1456,
-3.6141,
2.4489
],
[
2.6021,
-0.4755,
1.1506
],
[
3.1701,
-2.7895,
1.4189
],
[
2.9379,
-1.7343,
0.3121
],
[
... | [
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
] | [
[
6.7364,
0,
0
],
[
0,
7.449,
0
],
[
0,
0,
4.4672
]
] | {
"object": {
"SMILES": "C=C[C@H]1O[C@H](O)[C@H](/N=C(\\C)O)[C@@H]1O",
"gap": 6.283108808045
},
"node": null
} |
[
[
-0.6843,
1.2862,
-0.0855
],
[
-1.3403,
0.0563,
-0.0417
],
[
0.7085,
1.3481,
-0.067
],
[
-1.3666,
-2.4125,
0.069
],
[
-0.8402,
-3.6377,
0.1556
],
[
0.7877,
-1.0852,
0.0404
],
[
-0.6175,
-1.1482,
0.0229
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
9,
1,
1,
1,
1,
1,
1
] | [
[
5.212199999999999,
0,
0
],
[
0,
7.505,
0
],
[
0,
0,
0.3438
]
] | {
"object": {
"SMILES": "Fc1cccc(/C=C/Br)c1",
"gap": 4.870837923950001
},
"node": null
} |
[
[
2.4325,
1.6404,
-0.3565
],
[
6.6871,
0.0356,
2.1335
],
[
3.8822,
1.1465,
-0.4371
],
[
7.2162,
-1.7067,
-2.068
],
[
7.874,
-0.7246,
-2.8115
],
[
6.5881,
-1.3887,
-0.8533
],
[
7.9355,
0.5974,
-2.3568
],
[... | [
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
] | [
[
6.7263,
0,
0
],
[
0,
5.7788,
0
],
[
0,
0,
6.7721
]
] | {
"object": {
"SMILES": "CC[C@@H](CC=O)[C@]1(C)C(O)=Nc2ccccc21",
"gap": 4.726617583185
},
"node": null
} |
[
[
4.0236,
-2.6679,
-5.7356
],
[
3.1969,
-0.3334,
-5.1813
],
[
7.9762,
-2.7028,
-4.1934
],
[
8.0944,
-2.3606,
-1.687
],
[
2.3319,
-2.8236,
-1.0272
],
[
3.5152,
-0.5847,
-1.0257
],
[
4.888,
-1.093,
-1.3496
],... | [
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
] | [
[
8.638399999999999,
0,
0
],
[
0,
4.2861,
0
],
[
0,
0,
6.6128
]
] | {
"object": {
"SMILES": "C/C(C=O)=C\\CC(OC(C)C)OC(C)C",
"gap": 5.186489990530001
},
"node": null
} |
[
[
4.2026,
0.4314,
-0.003
],
[
3.7394,
-1.0255,
-0.1445
],
[
3.1058,
1.4051,
-0.4559
],
[
-3.5933,
-1.0195,
-0.4926
],
[
-4.2157,
0.3414,
-0.1325
],
[
2.421,
-1.2656,
0.6063
],
[
1.7806,
1.1505,
0.2821
],
... | [
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
] | [
[
10.1477,
0,
0
],
[
0,
4.8842,
0
],
[
0,
0,
4.172
]
] | {
"object": {
"SMILES": "O=C1CCC[C@@]2(C1)CC1(CCCCC1)CC2=O",
"gap": 5.51846888814
},
"node": null
} |
[
[
4.4892,
2.4534,
2.3203
],
[
6.081,
-0.2116,
-3.2786
],
[
8.2183,
3.8297,
-2.02
],
[
4.0977,
2.4214,
1.1779
],
[
3.6406,
2.3742,
-0.2126
],
[
4.2404,
1.203,
-1.0231
],
[
6.3123,
-0.0294,
-1.8011
],
[
... | [
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
] | [
[
6.6960999999999995,
0,
0
],
[
0,
7.2811,
0
],
[
0,
0,
7.1365
]
] | {
"object": {
"SMILES": "C#CCC[C@H](C(=O)OC)/C(C)=N/O",
"gap": 6.378348655720001
},
"node": null
} |
[
[
2.6662,
0.8283,
2.2876
],
[
4.3337,
-4.653,
-2.6394
],
[
8.0281,
-0.6054,
2.1086
],
[
8.6092,
-0.4207,
-0.365
],
[
7.9042,
1.6204,
0.9358
],
[
3.138,
0.532,
1.2166
],
[
4.2698,
-3.1142,
-2.5717
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9422,
0,
0
],
[
0,
7.218300000000001,
0
],
[
0,
0,
6.8011
]
] | {
"object": {
"SMILES": "C#CCN(C/C(CC)=N/O)C(=O)OC(C)(C)C",
"gap": 6.702164137814999
},
"node": null
} |
[
[
0.9513,
0.2295,
-0.0422
],
[
0.442,
1.4802,
-0.7925
],
[
2.4085,
0.1201,
-0.0507
],
[
-1.0972,
1.5699,
-0.8184
],
[
3.6202,
0.0581,
-0.0712
],
[
5.6688,
-1.0827,
-0.8184
],
[
5.8456,
0.9135,
0.5567
],
[... | [
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
] | [
[
13.4902,
0,
0
],
[
0,
4.5184999999999995,
0
],
[
0,
0,
3.8116
]
] | {
"object": {
"SMILES": "O=[N+]([O-])c1ccc(C#CCCC/C=N/O)cc1",
"gap": 4.18511102069
},
"node": null
} |
[
[
1.3661,
-0.2457,
3.6663
],
[
1.7516,
-2.2032,
2.093
],
[
4.1534,
-1.5396,
-1.4033
],
[
8.7919,
0.936,
2.2363
],
[
7.9221,
1.9622,
-0.5609
],
[
7.2557,
3.6105,
1.9827
],
[
5.0911,
0.4054,
0.4686
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4728,
0,
0
],
[
0,
6.9956,
0
],
[
0,
0,
6.7507
]
] | {
"object": {
"SMILES": "C/N=C(C=C(C)C)\\C=C\\[Si](C)(C)C",
"gap": 4.77287693777
},
"node": null
} |
[
[
1.0077,
0.002,
0.1821
],
[
4.1145,
2.5909,
1.984
],
[
2.4672,
0.0185,
0.1874
],
[
7.1449,
-1.3282,
0.1309
],
[
7.904,
-0.178,
-0.103
],
[
3.6799,
0.042,
0.1891
],
[
5.7639,
-1.2302,
0.2551
],
[
7.27... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.383,
0,
0
],
[
0,
6.6064,
0
],
[
0,
0,
3.7217000000000002
]
] | {
"object": {
"SMILES": "CC#Cc1ccccc1[CH]N(C)[O]",
"gap": 4.258581760325001
},
"node": null
} |
[
[
1.5704,
1.385,
0.6907
],
[
6.7712,
-0.4068,
-0.5394
],
[
-1.0118,
-1.5016,
-3.1845
],
[
0.0439,
-0.5544,
-3.3037
],
[
-0.743,
-2.2254,
-2.0559
],
[
3.826,
0.2191,
1.1868
],
[
2.3289,
0.064,
0.7952
],
[
... | [
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
] | [
[
9.381,
0,
0
],
[
0,
5.145,
0
],
[
0,
0,
5.9193
]
] | {
"object": {
"SMILES": "CC(=O)[C@@H]1C[C@@H](C)[C@H]1C(=O)c1ccco1",
"gap": 5.015058264715
},
"node": null
} |
[
[
4.9465,
1.4693,
-1.8622
],
[
2.5886,
-0.2726,
0.2053
],
[
4.4645,
1.136,
-0.6655
],
[
5.4453,
8.2912,
0.6817
],
[
4.7588,
7.6517,
-0.3552
],
[
5.6344,
7.6238,
1.8921
],
[
4.2653,
6.3619,
-0.1841
],
[
... | [
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
] | [
[
5.2981,
0,
0
],
[
0,
10.3026,
0
],
[
0,
0,
5.6718
]
] | {
"object": {
"SMILES": "C=C[C@](C)(O)[C@H](O)/C=C/c1ccccc1",
"gap": 5.06675989631
},
"node": null
} |
[
[
3.1573,
1.0732,
1.1308
],
[
4.7895,
-3.1413,
-0.9406
],
[
3.4734,
0.034,
2.2113
],
[
7.4682,
-3.1141,
4.2874
],
[
8.0592,
-3.0119,
2.8606
],
[
5.9514,
-3.4004,
4.276
],
[
9.2188,
-2.0095,
2.7152
],
[
... | [
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
] | [
[
8.3847,
0,
0
],
[
0,
6.2657,
0
],
[
0,
0,
7.2943
]
] | {
"object": {
"SMILES": "CC[C@@H]1CCCCCCCCc2cc1c(C)[nH]2",
"gap": 6.128003913260001
},
"node": null
} |
[
[
1.9325,
0.0897,
-3.3338
],
[
2.9389,
0.153,
-2.2796
],
[
2.2685,
4.1698,
3.8606
],
[
2.9194,
5.0415,
2.985
],
[
2.2678,
2.7992,
3.5955
],
[
6.4758,
-1.052,
0.8121
],
[
6.6733,
0.018,
1.6878
],
[
3.7... | [
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
] | [
[
6.3791,
0,
0
],
[
0,
8.0754,
0
],
[
0,
0,
8.956800000000001
]
] | {
"object": {
"SMILES": "CC#Cc1ccccc1/C(=N/O)c1ccccc1",
"gap": 4.791924907305
},
"node": null
} |
[
[
1.4186,
0.4951,
1.4531
],
[
5.4475,
5.3455,
1.2277
],
[
2.7633,
0.3768,
0.8978
],
[
5.8486,
4.3425,
0.1418
],
[
7.1258,
-1.3372,
-0.4344
],
[
7.6993,
-0.3894,
-1.2836
],
[
3.878,
0.2765,
0.431
],
[
... | [
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
] | [
[
7.8549999999999995,
0,
0
],
[
0,
8.3244,
0
],
[
0,
0,
6.2568
]
] | {
"object": {
"SMILES": "CC#Cc1ccccc1/C(CCC)=N/O",
"gap": 5.08308672734
},
"node": null
} |
[
[
0.9819,
-0.6258,
0.3525
],
[
7.3898,
1.3399,
-2.0628
],
[
7.8439,
1.2785,
1.0092
],
[
3.1335,
-0.8824,
-0.9675
],
[
3.2088,
0.3103,
1.1139
],
[
4.4984,
-0.6579,
-1.1444
],
[
4.573,
0.5343,
0.936
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4755,
0,
0
],
[
0,
6.2730999999999995,
0
],
[
0,
0,
4.9439
]
] | {
"object": {
"SMILES": "Cc1ccc([Si](C)(C)/C=C/C(=O)O)cc1",
"gap": 5.08308672734
},
"node": null
} |
[
[
1.9041,
1.2415,
0.7843
],
[
9.9405,
0.7295,
-0.2453
],
[
2.6093,
0.265,
0.2103
],
[
3.4804,
-0.7012,
0.9681
],
[
8.0986,
-2.3026,
0.3149
],
[
8.8929,
-0.308,
0.0037
],
[
7.5383,
-0.1622,
0.1301
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.5041,
0,
0
],
[
0,
5.2727,
0
],
[
0,
0,
3.3127
]
] | {
"object": {
"SMILES": "C=CCN1NNc2c(C)ncn2C1=O",
"gap": 4.84906881591
},
"node": null
} |
[
[
0.9975,
0.164,
0.1579
],
[
4.5293,
0.6504,
-0.2992
],
[
6.2054,
-3.985,
0.0901
],
[
2.4724,
0.0031,
-0.0271
],
[
3.2284,
-1.1375,
-0.0459
],
[
5.6509,
-1.6183,
-0.1634
],
[
3.3145,
1.1071,
-0.1946
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6706,
0,
0
],
[
0,
6.1427,
0
],
[
0,
0,
3.1319
]
] | {
"object": {
"SMILES": "Cc1ncn2c1NNN(CO)C2=O",
"gap": 5.025942818735
},
"node": null
} |
[
[
1.2562,
-2.021,
2.4537
],
[
3.2144,
-3.4859,
3.1647
],
[
0.6769,
-4.1707,
-2.8018
],
[
2.2117,
-9.3744,
-0.6108
],
[
3.0054,
-8.6171,
-1.6844
],
[
0.9215,
-8.6185,
-0.2646
],
[
3.2563,
-7.1669,
-1.2613
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6751,
0,
0
],
[
0,
9.4794,
0
],
[
0,
0,
7.8621
]
] | {
"object": {
"SMILES": "Cc1nc([C@@H](O)C(C)C)oc1N1CCCCC1",
"gap": 6.32392588562
},
"node": null
} |
[
[
2.8213,
-0.0875,
1.6632
],
[
3.772,
-0.5125,
-0.6448
],
[
3.6089,
5.8244,
2.6646
],
[
-0.4807,
4.8603,
3.0079
],
[
0.6896,
3.5129,
4.6694
],
[
-1.4808,
3.7123,
2.8428
],
[
-0.3482,
2.4096,
4.4453
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.081200000000001,
0,
0
],
[
0,
7.917999999999999,
0
],
[
0,
0,
7.01
]
] | {
"object": {
"SMILES": "Cc1nc([C@@H](O)C(C)C)oc1N1CCOCC1",
"gap": 6.10079252821
},
"node": null
} |
[
[
1.8156,
-0.7948,
-1.0302
],
[
3.3477,
-3.4405,
3.0502
],
[
2.79,
-0.045,
-0.1022
],
[
7.0033,
-2.9595,
4.3053
],
[
3.3843,
-0.9585,
0.932
],
[
5.6869,
-3.6982,
4.036
],
[
7.7064,
-2.6067,
2.9881
],
[
... | [
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
] | [
[
7.6021,
0,
0
],
[
0,
5.4717,
0
],
[
0,
0,
6.7087
]
] | {
"object": {
"SMILES": "CC/C=C1\\C(=O)C=C2CCCC(C)=C21",
"gap": 4.383754131555
},
"node": null
} |
[
[
2.2289,
-2.4048,
0.1829
],
[
8.4237,
-2.3382,
0.12
],
[
2.3306,
-1.186,
0.7148
],
[
3.362,
-0.7571,
1.7231
],
[
6.4066,
0.9633,
0.2957
],
[
6.2946,
-1.9835,
-0.8392
],
[
4.2652,
0.374,
1.2086
],
[
5... | [
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
] | [
[
8.023,
0,
0
],
[
0,
5.3568,
0
],
[
0,
0,
4.4167000000000005
]
] | {
"object": {
"SMILES": "C=CC[C@H]1N=C(O)C[C@H]1OCOC",
"gap": 7.27632436237
},
"node": null
} |
[
[
5.9752,
1.4656,
0.757
],
[
2.651,
6.777,
-0.9562
],
[
2.9867,
7.89,
-0.2967
],
[
3.6185,
5.6427,
-1.2058
],
[
4.3695,
8.1517,
0.2431
],
[
7.0068,
5.9463,
-1.2074
],
[
7.4674,
3.2567,
0.3731
],
[
4.7... | [
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
] | [
[
6.611300000000001,
0,
0
],
[
0,
8.5034,
0
],
[
0,
0,
3.9783999999999997
]
] | {
"object": {
"SMILES": "COCO[C@@H]1CC(=O)N2CC=CC[C@@H]12",
"gap": 6.821894232035
},
"node": null
} |
[
[
1.7647,
-1.1288,
1.1889
],
[
2.5716,
-2.7978,
-3.302
],
[
1.5666,
4.389,
-1.7833
],
[
2.1913,
-0.9964,
-0.0684
],
[
3.4688,
-1.8121,
-3.3295
],
[
2.691,
0.2962,
-0.6608
],
[
4.6021,
-1.6506,
-2.3461
],
... | [
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
] | [
[
6.0255,
0,
0
],
[
0,
8.570699999999999,
0
],
[
0,
0,
6.01
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1[C@H](OCOC)CC(=O)N1CC=C",
"gap": 6.723933245855
},
"node": null
} |
[
[
2.5497,
3.3636,
-1.1165
],
[
3.362,
2.7676,
-1.99
],
[
3.4473,
-2.1513,
2.6866
],
[
2.4174,
-1.7311,
1.8456
],
[
4.7077,
-2.432,
2.151
],
[
3.516,
1.2759,
-2.135
],
[
2.6497,
-1.587,
0.4754
],
[
4.9... | [
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
] | [
[
6.521199999999999,
0,
0
],
[
0,
7.2148,
0
],
[
0,
0,
7.9031
]
] | {
"object": {
"SMILES": "C=CC[C@@H]1[C@H](O)CC(=O)N1Cc1ccccc1",
"gap": 6.29127222356
},
"node": null
} |
[
[
-0.0267,
5.8181,
3.2719
],
[
-2.9985,
5.8689,
3.3353
],
[
2.8872,
1.6829,
6.6909
],
[
1.2039,
0.2796,
5.4305
],
[
3.5871,
0.4431,
4.6027
],
[
-0.215,
3.4162,
2.4959
],
[
1.2467,
3.1341,
2.3278
],
[
... | [
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
] | [
[
8.5428,
0,
0
],
[
0,
7.3246,
0
],
[
0,
0,
5.9863
]
] | {
"object": {
"SMILES": "CC(=O)/C(C)=C/COC(=O)C(C)(C)C",
"gap": 5.221864791094999
},
"node": null
} |
[
[
2.6163,
-0.0034,
-1.7437
],
[
11.0966,
-0.564,
1.0034
],
[
10.0694,
-0.3676,
0.0761
],
[
10.8016,
-1.0853,
2.2631
],
[
8.7564,
-0.6959,
0.4088
],
[
9.4837,
-1.4067,
2.5943
],
[
3.6286,
-2.2593,
-1.1143
],... | [
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
] | [
[
10.3948,
0,
0
],
[
0,
4.4148,
0
],
[
0,
0,
6.5929
]
] | {
"object": {
"SMILES": "C[C@@H](CC=O)COCOCc1ccccc1",
"gap": 6.171542129340001
},
"node": null
} |
[
[
2.0926,
1.6177,
-0.0157
],
[
11.0717,
0.0466,
-1.4435
],
[
10.525,
-0.139,
-2.7168
],
[
10.2418,
0.0178,
-0.3232
],
[
9.1572,
-0.3597,
-2.8636
],
[
8.8687,
-0.1975,
-0.471
],
[
4.4,
1.2533,
0.9732
],
[
... | [
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
] | [
[
10.6434,
0,
0
],
[
0,
4.7469,
0
],
[
0,
0,
6.7208000000000006
]
] | {
"object": {
"SMILES": "C[C@@H](CCO)COCOCc1ccccc1",
"gap": 6.49263647293
},
"node": null
} |
[
[
0.966,
-0.3278,
-0.1017
],
[
2.4657,
-0.5731,
-0.2873
],
[
3.1585,
-0.975,
1.0345
],
[
5.2153,
-2.4709,
0.8985
],
[
6.621,
-2.5874,
0.715
],
[
4.6335,
-1.2273,
0.8852
],
[
7.4057,
-1.4776,
0.529
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.4154,
0,
0
],
[
0,
6.4236,
0
],
[
0,
0,
2.8338
]
] | {
"object": {
"SMILES": "CCC[C]1C=CC2=C(N1)[C](O)C(=O)C(=O)C2=O",
"gap": 2.119766895395
},
"node": null
} |
[
[
0.9679,
1.4437,
-0.3363
],
[
-1.9854,
-2.3591,
0.9601
],
[
-0.2481,
0.8913,
0.4004
],
[
-1.5881,
-1.1512,
0.0812
],
[
2.1722,
0.6471,
0.1273
],
[
-1.6278,
1.2674,
-0.1832
],
[
-2.5027,
0.0712,
0.2454
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7706,
0,
0
],
[
0,
6.104699999999999,
0
],
[
0,
0,
3.6283000000000003
]
] | {
"object": {
"SMILES": "O=C1N=C(O)C[C@H]2[C@H](O)[C@H](O)[C@H](CO)N12",
"gap": 5.657246951895001
},
"node": null
} |
[
[
2.8131,
0.5651,
-3.6195
],
[
0.9652,
0.6178,
-1.9476
],
[
1.3351,
-1.4404,
-3.3353
],
[
2.0015,
1.1024,
4.4935
],
[
3.8535,
-0.5411,
4.9598
],
[
4.2714,
1.4401,
3.4507
],
[
4.2103,
-1.6337,
-2.0033
],
[... | [
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
] | [
[
5.6201,
0,
0
],
[
0,
4.9033,
0
],
[
0,
0,
10.1636
]
] | {
"object": {
"SMILES": "CC(C)(C)C(=O)C[C@H]1C[C@H](C(C)(C)C)CCO1",
"gap": 6.05725431213
},
"node": null
} |
[
[
2.9244,
-0.5664,
1.3266
],
[
2.6456,
3.7444,
0.6043
],
[
1.9086,
4.2854,
-2.1233
],
[
2.1812,
2.6358,
-0.3767
],
[
1.9401,
5.305,
-0.9941
],
[
2.908,
1.3452,
-0.0497
],
[
2.4522,
2.9802,
-1.772
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.113,
0,
0
],
[
0,
7.8591,
0
],
[
0,
0,
5.0708
]
] | {
"object": {
"SMILES": "COC(=O)[C@H]1CN=C(O)CN1",
"gap": 6.05725431213
},
"node": null
} |
[
[
1.7262,
-1.7919,
-0.8762
],
[
3.9064,
-2.7798,
-0.0189
],
[
6.1505,
-0.4376,
-0.3143
],
[
4.8774,
4.4311,
3.094
],
[
4.8073,
4.3324,
1.5629
],
[
5.2017,
3.0699,
3.7278
],
[
3.7643,
3.2931,
1.1261
],
[
... | [
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
] | [
[
5.6533999999999995,
0,
0
],
[
0,
8.7826,
0
],
[
0,
0,
6.6422
]
] | {
"object": {
"SMILES": "C[C](C=C(C)C)N([O])C1CCCCC1",
"gap": 4.337494776970001
},
"node": null
} |
[
[
1.0341,
0.4514,
1.0352
],
[
5.1139,
-0.9999,
-4.9466
],
[
4.1468,
-0.1114,
-4.4715
],
[
5.7961,
-1.8193,
-4.0477
],
[
3.8631,
-0.0459,
-3.1085
],
[
5.5105,
-1.7493,
-2.6831
],
[
2.7359,
-0.9995,
-0.3545
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.2599,
0,
0
],
[
0,
4.9493,
0
],
[
0,
0,
7.7206
]
] | {
"object": {
"SMILES": "CC1=N[C@H](C#N)[C@H](c2ccccc2)C1",
"gap": 6.25317628449
},
"node": null
} |
[
[
1.7011,
2.6837,
-0.5148
],
[
2.1486,
0.3896,
-1.3631
],
[
6.2718,
5.2994,
2.6132
],
[
7.6996,
4.0631,
0.9635
],
[
5.5588,
5.1447,
0.2301
],
[
5.9591,
2.2669,
2.908
],
[
5.0634,
1.0571,
3.1826
],
[
2... | [
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
] | [
[
7.0453,
0,
0
],
[
0,
6.7543,
0
],
[
0,
0,
6.2221
]
] | {
"object": {
"SMILES": "C=C(C)C[C@H]1C[C@H](C(C)(C)C)CCO1",
"gap": 6.957951157285001
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.