position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
1.1736,
1.1117,
-1.3368
],
[
8.719,
1.4674,
-0.0643
],
[
8.4299,
2.3098,
-2.4486
],
[
2.6378,
0.8932,
-0.9946
],
[
5.812,
2.9081,
1.989
],
[
4.803,
3.2121,
0.8811
],
[
4.5045,
2.0206,
-0.0403
],
[
5... | [
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
] | [
[
9.0234,
0,
0
],
[
0,
4.2788,
0
],
[
0,
0,
5.6859
]
] | {
"object": {
"SMILES": "CCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1C=O",
"gap": 5.99194698801
},
"node": null
} |
[
[
-0.3488,
-0.6263,
-0.4825
],
[
3.3088,
2.5354,
-0.0402
],
[
9.1221,
0.0538,
0.8986
],
[
1.106,
-0.9784,
-0.2228
],
[
4.4833,
1.5366,
1.938
],
[
4.8618,
0.39,
2.8369
],
[
5.7401,
-1.3524,
1.1751
],
[
... | [
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,
1,
1,
1,
1
] | [
[
10.8265,
0,
0
],
[
0,
6.352399999999999,
0
],
[
0,
0,
4.948
]
] | {
"object": {
"SMILES": "CCO[C@@H]1O[C@@H](COCOC)CC=C1C",
"gap": 7.05863328197
},
"node": null
} |
[
[
1.6319,
0.5431,
0.8077
],
[
6.8378,
4.5153,
1.7057
],
[
6.8076,
-3.2544,
-0.023
],
[
2.7297,
0.7975,
-0.2111
],
[
7.4426,
3.956,
0.4263
],
[
6.642,
-0.8038,
0.5494
],
[
5.2363,
-1.694,
-1.2836
],
[
... | [
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,
1,
1
] | [
[
7.5136,
0,
0
],
[
0,
9.5991,
0
],
[
0,
0,
4.7551000000000005
]
] | {
"object": {
"SMILES": "CCOC(=O)C1=C[C@H](C)C[C@@H](OCC)O1",
"gap": 5.406902209435
},
"node": null
} |
[
[
1.5344,
-2.8122,
0.115
],
[
5.2027,
0.4972,
2.7699
],
[
6.3022,
-4.2155,
-2.5856
],
[
3.0007,
-2.4138,
0.0914
],
[
4.3825,
0.4714,
1.4907
],
[
5.7187,
0.0449,
-2.2351
],
[
4.4304,
0.6256,
-1.6003
],
[
... | [
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
] | [
[
7.9086,
0,
0
],
[
0,
6.882300000000001,
0
],
[
0,
0,
6.9523
]
] | {
"object": {
"SMILES": "CCOC1(OCC)CC[C@H]1/C=C(\\C)CO",
"gap": 6.68855844529
},
"node": null
} |
[
[
4.6042,
-2.8305,
5.1269
],
[
5.4028,
5.6496,
2.2667
],
[
10.8426,
3.602,
2.7791
],
[
4.3788,
-2.5785,
3.6311
],
[
6.2717,
4.4138,
2.1128
],
[
5.0868,
-1.3287,
3.0811
],
[
4.5606,
-0.0014,
3.6458
],
[
... | [
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
] | [
[
8.3154,
0,
0
],
[
0,
10.169799999999999,
0
],
[
0,
0,
4.4603
]
] | {
"object": {
"SMILES": "CCCCC[C@@H]1C[C@@]1(OCC)OC(C)=O",
"gap": 7.083123528515
},
"node": null
} |
[
[
1.2847,
-0.6195,
0.8566
],
[
7.7776,
-0.5361,
2.491
],
[
2.5533,
-1.4001,
0.5684
],
[
5.4978,
-0.1507,
-1.0338
],
[
4.8616,
-1.014,
0.0272
],
[
5.6947,
-1.1181,
1.305
],
[
4.6957,
-0.0497,
-2.3137
],
[
... | [
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
] | [
[
8.301599999999999,
0,
0
],
[
0,
3.139,
0
],
[
0,
0,
6.9984
]
] | {
"object": {
"SMILES": "CCO[C@@H]1C(=O)N(C)C(=O)N=C1C(=O)O",
"gap": 4.304841114909999
},
"node": null
} |
[
[
2.8274,
0.6978,
-4.4461
],
[
9.818,
3.9879,
-1.9101
],
[
7.8505,
5.3229,
-1.0598
],
[
3.4311,
0.8087,
-3.0566
],
[
6.7049,
-1.9786,
-1.9695
],
[
7.4056,
-0.9229,
-2.3814
],
[
5.3464,
-1.8377,
-1.3358
],
... | [
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
] | [
[
8.3121,
0,
0
],
[
0,
9.029,
0
],
[
0,
0,
5.2955000000000005
]
] | {
"object": {
"SMILES": "CCO[C@H]1CC=C[C@H]([C@H](O)CC(C)C)O1",
"gap": 7.186526791705
},
"node": null
} |
[
[
3.3766,
-0.1026,
-1.3364
],
[
6.2135,
-0.9256,
3.5666
],
[
4.0821,
-3.8416,
0.7243
],
[
3.8758,
0.6042,
-0.0859
],
[
6.8239,
2.2817,
0.8599
],
[
5.6337,
1.9279,
1.8276
],
[
7.8333,
-0.4456,
0.5076
],
[
... | [
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,
1,
1
] | [
[
6.5775,
0,
0
],
[
0,
7.7534,
0
],
[
0,
0,
6.2698
]
] | {
"object": {
"SMILES": "CCO[C@]12CC[C@@H]1CO[C@]2(C)C(=O)OC",
"gap": 6.90080724868
},
"node": null
} |
[
[
1.2325,
-0.0193,
1.7043
],
[
5.4172,
3.1765,
-3.0203
],
[
7.8025,
2.4619,
-2.7256
],
[
2.7481,
-0.0939,
1.632
],
[
5.2655,
3.6581,
0.7318
],
[
6.8513,
4.2638,
-1.2379
],
[
5.7088,
0.4865,
-1.2252
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8203,
0,
0
],
[
0,
6.8917,
0
],
[
0,
0,
6.4094999999999995
]
] | {
"object": {
"SMILES": "CCO[C@H]1OC[C@@H]2[C@@H]1CC(=O)CC2(C)C",
"gap": 6.021879511565
},
"node": null
} |
[
[
3.5148,
3.0305,
4.2298
],
[
6.9678,
-0.7588,
-3.7605
],
[
5.964,
1.5188,
3.1563
],
[
3.5367,
2.1395,
3.0098
],
[
7.287,
-0.3956,
-2.3208
],
[
5.7927,
3.4715,
-0.7072
],
[
4.8357,
2.6416,
-0.2914
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8407,
0,
0
],
[
0,
6.3397,
0
],
[
0,
0,
9.5948
]
] | {
"object": {
"SMILES": "C/C=C(\\C)[C@H](O)[C@H]1C=CC[C@H](OCC)O1",
"gap": 6.71032755333
},
"node": null
} |
[
[
1.2714,
1.364,
0.7688
],
[
7.2945,
-0.6497,
5.3478
],
[
2.5945,
2.0475,
0.4792
],
[
6.1239,
-1.2419,
4.5798
],
[
5.361,
2.7139,
0.226
],
[
7.3265,
0.9618,
1.112
],
[
5.8778,
0.555,
1.3267
],
[
4.917... | [
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
] | [
[
7.804300000000001,
0,
0
],
[
0,
6.401999999999999,
0
],
[
0,
0,
6.9806
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@@H]1C=NC(=O)C=C1OCC",
"gap": 4.93614524807
},
"node": null
} |
[
[
0.916,
1.7028,
-1.7774
],
[
8.4049,
3.336,
-8.2874
],
[
2.2359,
1.9999,
-1.0883
],
[
6.8487,
1.2112,
-4.2886
],
[
6.001,
-0.0908,
-2.2915
],
[
6.9688,
2.2792,
-5.0939
],
[
5.2032,
-0.1482,
-1.2188
],
[
... | [
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
] | [
[
9.289,
0,
0
],
[
0,
5.4033,
0
],
[
0,
0,
9.189599999999999
]
] | {
"object": {
"SMILES": "CCO[C@H]1C=CC(/C=C/C(=O)OC)=NO1",
"gap": 4.26130289883
},
"node": null
} |
[
[
1.5572,
0.1498,
1.2201
],
[
2.8392,
0.5393,
0.5029
],
[
7.249,
-1.1778,
1.2201
],
[
6.1367,
-2.1688,
0.8644
],
[
6.7448,
0.237,
1.0192
],
[
4.9014,
-0.4282,
-0.2602
],
[
6.6812,
-3.5803,
0.7057
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
9,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3704,
0,
0
],
[
0,
5.8024,
0
],
[
0,
0,
3.5284999999999997
]
] | {
"object": {
"SMILES": "CCO[C@H]1N=C(O)C[C@H](C(F)(F)F)N1",
"gap": 6.952508880275
},
"node": null
} |
[
[
1.5005,
-0.1584,
0.7118
],
[
2.9986,
-0.2916,
0.9141
],
[
6.3102,
4.3148,
4.7581
],
[
6.7888,
4.4521,
3.4128
],
[
5.7506,
3.0776,
4.8307
],
[
5.4093,
2.5256,
0.5887
],
[
5.7999,
0.1602,
1.1672
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1004000000000005,
0,
0
],
[
0,
6.6205,
0
],
[
0,
0,
6.1099000000000006
]
] | {
"object": {
"SMILES": "CCOC1=CC(O)=N[C@H](c2ccco2)C1",
"gap": 5.2273070681050005
},
"node": null
} |
[
[
1.5391,
-2.6362,
-0.4386
],
[
5.4648,
0.1092,
2.4117
],
[
3.0019,
-2.2356,
-0.5335
],
[
4.5576,
0.3533,
1.2168
],
[
6.6057,
-2.9705,
-2.5809
],
[
6.3612,
-1.8172,
-1.9476
],
[
5.5431,
0.5894,
-2.6255
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3798,
0,
0
],
[
0,
7.1228,
0
],
[
0,
0,
6.981
]
] | {
"object": {
"SMILES": "CCOC1(OCC)CC[C@H]1/C=C/CO",
"gap": 6.704885276320001
},
"node": null
} |
[
[
0.9333,
1.2671,
-0.3078
],
[
5.3652,
1.0921,
1.1683
],
[
2.3039,
1.02,
-0.9113
],
[
5.745,
-0.0847,
-1.8729
],
[
5.701,
1.4107,
-2.2008
],
[
7.1453,
-0.569,
-1.457
],
[
4.8956,
1.7386,
-3.4681
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9831,
0,
0
],
[
0,
4.614,
0
],
[
0,
0,
6.3433
]
] | {
"object": {
"SMILES": "CCOC1(C)O[C@H](C(=O)O)[C@@H](C(=O)O)O1",
"gap": 7.213738176755
},
"node": null
} |
[
[
1.88,
-0.3173,
-1.461
],
[
8.3668,
-1.3561,
-1.3342
],
[
6.8176,
-1.4181,
-1.3189
],
[
8.3447,
-1.3207,
0.2158
],
[
2.2196,
-1.1183,
-0.1931
],
[
6.8474,
-0.8932,
0.1499
],
[
3.6579,
-1.6414,
-0.1114
],
... | [
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
] | [
[
9.2733,
0,
0
],
[
0,
4.5828999999999995,
0
],
[
0,
0,
5.174300000000001
]
] | {
"object": {
"SMILES": "C[C@H]1C(O)=NC(=O)[C@@H]1C(=O)[C@H](N)C1CCC1",
"gap": 4.982404602655
},
"node": null
} |
[
[
2.4724,
1.1459,
0.9723
],
[
0.6413,
-3.0528,
4.0513
],
[
1.1429,
-4.3376,
3.8766
],
[
1.0609,
-2.0342,
3.2019
],
[
2.6105,
-6.0488,
2.7704
],
[
3.2745,
-6.3548,
1.4259
],
[
2.073,
-4.631,
2.8691
],
[
... | [
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
] | [
[
5.1007,
0,
0
],
[
0,
9.3352,
0
],
[
0,
0,
5.6533999999999995
]
] | {
"object": {
"SMILES": "COC(=O)c1cccc2c1[C@H](O)[C@H](O)CC2",
"gap": 5.178326575014999
},
"node": null
} |
[
[
4.2424,
2.6343,
-2.647
],
[
9.001,
3.2806,
3.3649
],
[
5.8724,
1.946,
1.7004
],
[
8.3795,
1.9646,
3.8405
],
[
7.379,
1.7332,
1.4808
],
[
8.1976,
3.879,
2.2178
],
[
8.0817,
1.0165,
2.6658
],
[
5.0619... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5343,
0,
0
],
[
0,
5.4031,
0
],
[
0,
0,
8.550799999999999
]
] | {
"object": {
"SMILES": "COC(=O)OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O",
"gap": 7.823273201875001
},
"node": null
} |
[
[
1.2575,
-1.5268,
1.1332
],
[
2.53,
0.101,
-1.1927
],
[
3.2209,
0.7773,
1.7707
],
[
7.0072,
-0.2903,
-0.7207
],
[
8.0376,
-1.3425,
-0.3036
],
[
7.4518,
-2.7572,
-0.4831
],
[
6.0885,
-2.8523,
0.2253
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
14,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5359,
0,
0
],
[
0,
5.3260000000000005,
0
],
[
0,
0,
4.672
]
] | {
"object": {
"SMILES": "C[Si](C)(C)O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O",
"gap": 8.242328531645
},
"node": null
} |
[
[
2.9025,
1.9605,
-3.3048
],
[
1.9287,
1.6973,
-2.3398
],
[
4.0374,
1.1515,
-3.358
],
[
2.0937,
0.6507,
-1.4358
],
[
4.6561,
-4.3673,
1.0388
],
[
4.1757,
0.1067,
-2.4592
],
[
3.2281,
-0.1836,
-1.4656
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.161300000000001,
0,
0
],
[
0,
7.9609000000000005,
0
],
[
0,
0,
7.4422
]
] | {
"object": {
"SMILES": "OC1=N[C@H](Nc2ccccc2F)N[C@@H](O)C1",
"gap": 5.548401411695
},
"node": null
} |
[
[
1.8128,
2.0448,
2.4621
],
[
0.4316,
2.1917,
2.3293
],
[
2.4941,
0.9656,
1.8999
],
[
0.3912,
0.1301,
1.0292
],
[
5.2879,
-3.4765,
0.7172
],
[
-0.2471,
1.2137,
1.6115
],
[
1.7848,
-0.0064,
1.1697
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0954,
0,
0
],
[
0,
7.3896999999999995,
0
],
[
0,
0,
4.9123
]
] | {
"object": {
"SMILES": "OC1=N[C@H](Nc2cccc(F)c2)N[C@@H](O)C1",
"gap": 5.60010304329
},
"node": null
} |
[
[
0.8871,
0.2488,
0.2914
],
[
5.5706,
2.7543,
1.3684
],
[
5.5539,
2.207,
-0.0761
],
[
4.1466,
2.9938,
1.9098
],
[
2.1176,
-2.4636,
-0.5466
],
[
2.0712,
-3.4941,
0.612
],
[
2.3548,
-0.0093,
0.0837
],
[
... | [
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
] | [
[
6.3050999999999995,
0,
0
],
[
0,
8.1801,
0
],
[
0,
0,
4.3837
]
] | {
"object": {
"SMILES": "CC1=C(CCO)C(=O)N=C2CCCC(=O)[C@@H]21",
"gap": 4.291235422385
},
"node": null
} |
[
[
2.0832,
-0.7288,
2.0951
],
[
2.2194,
-3.0062,
1.2621
],
[
4.4602,
1.5324,
0.2878
],
[
1.6755,
-2.1141,
2.1225
],
[
3.0207,
-0.2587,
1.2215
],
[
3.2141,
-2.616,
0.198
],
[
4.9658,
0.5782,
-0.5338
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0023,
0,
0
],
[
0,
6.6078,
0
],
[
0,
0,
5.3889
]
] | {
"object": {
"SMILES": "N[C@@H]1C=C(O)C=C2C(=O)C=C(C(=O)O)N=C21",
"gap": 2.946993000914999
},
"node": null
} |
[
[
1.4608,
0.4717,
-0.3965
],
[
-3.3639,
-2.1574,
0.518
],
[
-3.8327,
-0.8182,
1.011
],
[
0.1735,
0.3375,
-0.0172
],
[
3.9023,
0.5895,
-0.0851
],
[
2.4907,
1.0799,
1.8202
],
[
4.9107,
1.1548,
2.0486
],
[
... | [
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
] | [
[
10.788799999999998,
0,
0
],
[
0,
4.6656,
0
],
[
0,
0,
6.4307
]
] | {
"object": {
"SMILES": "OC(/C=C/c1cc(O)cc(O)c1)=N/C1CC1",
"gap": 4.17422646667
},
"node": null
} |
[
[
8.055,
-0.3766,
-0.0897
],
[
6.8381,
0.1427,
-0.2521
],
[
5.2106,
-8.1895,
0.027
],
[
6.1875,
-7.2002,
-0.0315
],
[
3.8636,
-7.8437,
0.091
],
[
3.9833,
-4.0725,
0.0425
],
[
4.6858,
-2.9175,
0.0249
],
[
... | [
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
] | [
[
7.1675,
0,
0
],
[
0,
10.2963,
0
],
[
0,
0,
3.1700999999999997
]
] | {
"object": {
"SMILES": "C=CC/N=C(O)\\C=C\\c1c(O)cccc1O",
"gap": 4.43545576315
},
"node": null
} |
[
[
5.8786,
2.472,
3.6628
],
[
2.3073,
-2.0793,
2.6556
],
[
-0.7271,
0.3907,
5.4336
],
[
5.4028,
1.1168,
4.2038
],
[
4.054,
-0.9618,
4.1807
],
[
2.7076,
-1.7017,
4.0883
],
[
4.0449,
0.5241,
3.7308
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.2699,
0,
0
],
[
0,
6.0943000000000005,
0
],
[
0,
0,
4.1382
]
] | {
"object": {
"SMILES": "CC[C@H]1C[C@H](C)N[C@@H]2[C@@H]1C(O)=NC(=O)N2C",
"gap": 5.73615996854
},
"node": null
} |
[
[
1.3263,
0.2891,
1.1015
],
[
3.2214,
1.2803,
-0.2666
],
[
3.514,
-0.9027,
0.7574
],
[
6.2911,
2.3003,
-2.1795
],
[
2.7184,
0.1765,
0.5412
],
[
4.4639,
1.2935,
-0.8284
],
[
7.0057,
1.1781,
-1.9084
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3924,
0,
0
],
[
0,
5.4176,
0
],
[
0,
0,
4.8674
]
] | {
"object": {
"SMILES": "CC1=CC(=O)C2=NC(C(=O)O)=CC(=O)C2=C1",
"gap": 2.712975089484999
},
"node": null
} |
[
[
5.7159,
4.1564,
-3.831
],
[
3.6365,
4.2069,
-5.1732
],
[
2.5168,
6.2123,
-3.4707
],
[
4.5024,
5.7587,
-1.9208
],
[
4.4155,
4.6868,
-4.1746
],
[
3.967,
5.8598,
-3.3371
],
[
6.2537,
4.422,
-2.6145
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.796100000000001,
0,
0
],
[
0,
4.3697,
0
],
[
0,
0,
5.9608
]
] | {
"object": {
"SMILES": "NNC(=O)C1=CC2=CC(=O)C(O)=C[C@H]2C=N1",
"gap": 3.79870935298
},
"node": null
} |
[
[
1.074,
0.7576,
1.1073
],
[
3.1396,
-0.5931,
1.6294
],
[
6.7148,
-0.1316,
0.3138
],
[
5.3497,
2.2188,
-0.5186
],
[
2.5312,
0.4244,
0.9635
],
[
5.2269,
-0.1483,
0.2667
],
[
7.4565,
0.9034,
-0.1245
],
[
... | [
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
] | [
[
9.1035,
0,
0
],
[
0,
4.9016,
0
],
[
0,
0,
3.3890000000000002
]
] | {
"object": {
"SMILES": "CC1=CC(=O)[C@@H]2C=C(C(=O)O)C(=O)C=C2N1",
"gap": 4.264024037335
},
"node": null
} |
[
[
1.9656,
-1.7472,
1.8804
],
[
2.4409,
-2.8284,
0.9039
],
[
3.4209,
-2.3259,
-0.1684
],
[
4.7698,
-1.8248,
0.3608
],
[
6.8209,
-2.453,
1.5441
],
[
7.7425,
-5.3958,
5.0139
],
[
7.4621,
-3.4818,
2.4812
],
[... | [
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,
1,
1
] | [
[
8.0361,
0,
0
],
[
0,
6.7997000000000005,
0
],
[
0,
0,
7.0298
]
] | {
"object": {
"SMILES": "CCCCNC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.415102426125
},
"node": null
} |
[
[
1.8849,
1.9412,
-1.6441
],
[
3.7799,
-1.0997,
-1.2648
],
[
-3.5592,
-2.033,
-0.9451
],
[
-2.9532,
-0.6187,
-0.9862
],
[
0.8509,
-1.5729,
-1.1944
],
[
-2.627,
-3.0861,
-1.5147
],
[
-1.4683,
-0.5989,
-0.5952
... | [
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
] | [
[
9.2861,
0,
0
],
[
0,
6.4259,
0
],
[
0,
0,
3.6471
]
] | {
"object": {
"SMILES": "COC(C[C@]1(O)[C@H](O)CC[C@@H]2O[C@@H]21)OC",
"gap": 8.58791312178
},
"node": null
} |
[
[
0.6845,
-0.966,
-3.4128
],
[
0.8345,
-0.7129,
-2.0513
],
[
1.8251,
-1.1372,
-4.2049
],
[
2.104,
-0.6286,
-1.4705
],
[
3.0943,
-1.0561,
-3.6428
],
[
8.235,
-1.9383,
1.3141
],
[
4.7508,
-0.4967,
-0.4252
],
... | [
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
] | [
[
9.5826,
0,
0
],
[
0,
3.461,
0
],
[
0,
0,
8.769300000000001
]
] | {
"object": {
"SMILES": "OC1=N[C@H](COc2ccccc2)N[C@@H](O)C1",
"gap": 5.981062433990001
},
"node": null
} |
[
[
4.7441,
-4.4873,
1.6424
],
[
3.9426,
-3.2415,
2.0342
],
[
-1.6423,
-3.8247,
-0.7599
],
[
-0.3849,
-4.4793,
-0.1844
],
[
1.7418,
-3.9997,
0.9561
],
[
-4.4575,
-6.2356,
-0.9872
],
[
2.8151,
-2.901,
1.0621
]... | [
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,
1,
1
] | [
[
11.5474,
0,
0
],
[
0,
5.4673,
0
],
[
0,
0,
6.1493
]
] | {
"object": {
"SMILES": "CC[C@H](O)CNCC[C@H]1NC[C@@H](O)[C@H]1O",
"gap": 7.79334067832
},
"node": null
} |
[
[
1.2004,
0.8303,
-0.0071
],
[
-0.1697,
1.3248,
-0.0789
],
[
1.4735,
-0.4877,
0.041
],
[
-2.5985,
1.0537,
0.0312
],
[
-3.7071,
0.3689,
0.3446
],
[
-1.2472,
0.5119,
0.0778
],
[
0.3581,
-1.4931,
-0.0753
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9415,
0,
0
],
[
0,
4.768800000000001,
0
],
[
0,
0,
4.2867
]
] | {
"object": {
"SMILES": "O[C@H]1C=CC=C(/C=C/Br)[C@@H]1O",
"gap": 4.051775233945
},
"node": null
} |
[
[
0.7631,
0.3053,
-0.1518
],
[
7.9591,
-4.0501,
2.2304
],
[
8.5736,
-2.7963,
2.1675
],
[
6.5774,
-4.151,
2.0448
],
[
7.8104,
-1.6598,
1.9262
],
[
5.8089,
-3.0217,
1.7767
],
[
2.0972,
0.1461,
-0.0327
],
[
... | [
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
] | [
[
9.548300000000001,
0,
0
],
[
0,
7.6962,
0
],
[
0,
0,
3.8107999999999995
]
] | {
"object": {
"SMILES": "C=C1C(O)=NC(=Nc2ccccc2)N=C1O",
"gap": 2.81365721417
},
"node": null
} |
[
[
4.5115,
1.805,
2.0922
],
[
3.8437,
-1.5589,
3.7564
],
[
3.9486,
-0.1825,
3.5613
],
[
4.2045,
-2.4603,
2.756
],
[
4.7786,
-0.5875,
1.3368
],
[
5.15,
-6.7937,
-0.6411
],
[
4.4217,
0.3159,
2.3395
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2.7695,
0,
0
],
[
0,
10.0282,
0
],
[
0,
0,
7.7178
]
] | {
"object": {
"SMILES": "Cc1cccc(N[C@H]2N=C(O)C[C@H](O)N2)c1",
"gap": 5.53479571917
},
"node": null
} |
[
[
1.0395,
-0.7091,
1.5725
],
[
2.7368,
-0.9521,
-0.3008
],
[
3.4817,
-0.0737,
1.8025
],
[
4.0308,
-0.8341,
-0.8092
],
[
4.7754,
0.0434,
1.2963
],
[
6.4829,
-0.2354,
-0.5666
],
[
9.7332,
-2.5402,
0.663
],
... | [
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
] | [
[
11.1754,
0,
0
],
[
0,
4.804399999999999,
0
],
[
0,
0,
4.665699999999999
]
] | {
"object": {
"SMILES": "Cc1ccc(C[C@H]2N=C(O)C[C@H](O)N2)cc1",
"gap": 6.1361673287750005
},
"node": null
} |
[
[
7.4528,
3.6174,
-0.4884
],
[
7.1119,
-0.1904,
-0.8322
],
[
4.868,
3.1084,
0.7274
],
[
6.8571,
2.2416,
-0.3723
],
[
5.6387,
2.0195,
0.204
],
[
7.6177,
1.0868,
-0.894
],
[
5.8412,
-0.4754,
-0.26
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.7955000000000005,
0,
0
],
[
0,
7.3494,
0
],
[
0,
0,
3.7500999999999998
]
] | {
"object": {
"SMILES": "Cc1c(N)cc2c(c1C#N)[N]C(=O)C(=O)[N]2",
"gap": 2.19323763503
},
"node": null
} |
[
[
2.3067,
0.6587,
1.5828
],
[
1.9393,
1.1396,
0.3201
],
[
0.7181,
-1.1787,
1.4045
],
[
1.7084,
-0.4849,
2.1231
],
[
0.3797,
-0.7109,
0.1447
],
[
0.9737,
0.4497,
-0.4031
],
[
-0.6433,
-1.1644,
-0.8651
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.5678,
0,
0
],
[
0,
5.598,
0
],
[
0,
0,
8.7287
]
] | {
"object": {
"SMILES": "N=C1N=C(O)[C@@H]2C(=Nc3ccc(O)cc32)N1",
"gap": 4.31572566893
},
"node": null
} |
[
[
5.5742,
2.4996,
-0.364
],
[
3.716,
-1.1832,
1.0889
],
[
2.9644,
-0.0743,
0.9218
],
[
5.8306,
-3.6115,
1.3505
],
[
4.9877,
1.1911,
0.0762
],
[
5.1121,
-1.1994,
0.7093
],
[
5.9118,
-2.3062,
0.7495
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2246,
0,
0
],
[
0,
7.4448,
0
],
[
0,
0,
2.9991
]
] | {
"object": {
"SMILES": "CC1=C2OC(=O)[C@H]3N[N]C=C3[C]2C=CC1=O",
"gap": 2.987810078489999
},
"node": null
} |
[
[
4.0177,
-3.9434,
6.9397
],
[
3.385,
-5.1654,
6.2631
],
[
3.1992,
-5.0272,
4.7429
],
[
4.5056,
-4.9471,
3.9395
],
[
4.2675,
-4.8666,
2.4245
],
[
5.5375,
-4.683,
1.5766
],
[
6.4994,
-5.8796,
1.5975
],
[
... | [
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
] | [
[
9.2977,
0,
0
],
[
0,
6.439299999999999,
0
],
[
0,
0,
9.4389
]
] | {
"object": {
"SMILES": "CCCCCCCCN1C[C@@H](O)[C@@H](O)C1",
"gap": 8.323962686795
},
"node": null
} |
[
[
-1.8706,
-1.381,
-1.2035
],
[
-0.8389,
-2.2251,
-0.9987
],
[
3.3369,
-4.8839,
-0.4377
],
[
2.2221,
-4.1006,
-1.1259
],
[
2.6854,
-3.136,
-2.2153
],
[
2.7739,
-1.7858,
-1.4707
],
[
1.6415,
-1.9164,
-0.4178
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0708,
0,
0
],
[
0,
7.3654,
0
],
[
0,
0,
4.736
]
] | {
"object": {
"SMILES": "N=c1[nH]ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"gap": 6.1579364368150005
},
"node": null
} |
[
[
0.881,
0.6149,
-0.0649
],
[
1.9435,
1.3711,
-0.8472
],
[
6.1181,
-2.0459,
1.0641
],
[
7.2671,
-1.3622,
1.8612
],
[
4.8843,
-1.1221,
1.0622
],
[
6.8384,
0.075,
2.2151
],
[
5.2744,
0.1874,
0.3225
],
[
... | [
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
] | [
[
8.2716,
0,
0
],
[
0,
5.4054,
0
],
[
0,
0,
6.0726
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H]1N[C@@H]2CC[C@H]1[C@H](O)[C@@H]2O",
"gap": 6.685837306785
},
"node": null
} |
[
[
1.1816,
-0.0125,
-0.3614
],
[
3.1573,
-3.8452,
0.475
],
[
2.5448,
-2.6677,
0.2172
],
[
3.4811,
0.9498,
-0.4229
],
[
5.3823,
-2.7268,
0.3839
],
[
2.672,
-0.217,
-0.2428
],
[
4.6246,
-3.9604,
0.5774
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1522,
0,
0
],
[
0,
6.9604,
0
],
[
0,
0,
2.1656
]
] | {
"object": {
"SMILES": "Cc1cc2n(c3cc(=O)ccc1-3)C(=O)N=N2",
"gap": 2.22044902008
},
"node": null
} |
[
[
5.2187,
3.984,
0.1021
],
[
6.2519,
3.3517,
1.0396
],
[
5.6555,
2.2636,
1.9416
],
[
6.68,
1.6265,
2.8817
],
[
6.1949,
-1.3891,
5.1163
],
[
8.2785,
-2.1603,
6.3804
],
[
6.755,
-1.9817,
6.4185
],
[
6.9... | [
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
] | [
[
4.846699999999999,
0,
0
],
[
0,
7.6722,
0
],
[
0,
0,
9.065199999999999
]
] | {
"object": {
"SMILES": "CCCCN[C@@H]1C[C@H]2CO[C@@H]([C@H]1O)[C@H]2O",
"gap": 7.616466675495
},
"node": null
} |
[
[
0.9921,
0.9886,
1.9496
],
[
2.1362,
2.7302,
-2.2556
],
[
2.1294,
0.4488,
1.5105
],
[
6.1802,
3.2577,
2.0559
],
[
6.2535,
1.9468,
2.8575
],
[
4.8843,
3.3555,
1.2326
],
[
3.4752,
0.6482,
2.1565
],
[
3... | [
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,
1,
1
] | [
[
7.1967,
0,
0
],
[
0,
5.2821,
0
],
[
0,
0,
6.779
]
] | {
"object": {
"SMILES": "C=CC[C@]1(O)[C@H](O)CCC[C@@H]1OC(C)=O",
"gap": 6.971556849810001
},
"node": null
} |
[
[
0.7975,
0.5621,
0.6747
],
[
3.3957,
-3.4619,
-1.4546
],
[
4.7768,
-2.8345,
-1.2355
],
[
4.1964,
-0.911,
0.1614
],
[
2.7714,
-0.5795,
-0.3341
],
[
4.9397,
0.433,
0.3017
],
[
3.0194,
1.5598,
0.9453
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0703,
0,
0
],
[
0,
7.146100000000001,
0
],
[
0,
0,
4.6833
]
] | {
"object": {
"SMILES": "CN1C(=O)N=C(O)[C@H](/N=C(/O)CO)[C@@H]1N",
"gap": 5.874938032295
},
"node": null
} |
[
[
4.7233,
-2.6854,
1.4824
],
[
2.9512,
2.5965,
3.3135
],
[
4.7629,
-1.7381,
0.2967
],
[
3.4994,
2.5919,
1.8849
],
[
5.7593,
1.5745,
1.69
],
[
7.2058,
1.389,
1.9913
],
[
7.0581,
-0.0611,
1.4567
],
[
5.... | [
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
] | [
[
6.348199999999999,
0,
0
],
[
0,
7.9887999999999995,
0
],
[
0,
0,
4.26
]
] | {
"object": {
"SMILES": "CCOc1c(N[C@@H](C)C(=O)O)c(=O)c1=O",
"gap": 5.1402306359450005
},
"node": null
} |
[
[
2.8931,
2.5038,
-1.6079
],
[
2.7142,
1.1988,
-3.7681
],
[
6.1717,
3.0557,
-0.6523
],
[
3.4328,
1.3103,
-2.4167
],
[
6.6915,
-0.2604,
-2.4458
],
[
5.8498,
0.8078,
-1.7319
],
[
8.0172,
-0.5418,
-1.7704
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0404,
0,
0
],
[
0,
5.7055,
0
],
[
0,
0,
4.8597
]
] | {
"object": {
"SMILES": "CC(C)N[C@H]1[C@@H]([N][O])C(O)=NC(=O)N1C",
"gap": 2.9932523555
},
"node": null
} |
[
[
1.2817,
-0.3903,
0.2958
],
[
0.5265,
-1.5098,
-0.3789
],
[
-0.9152,
-1.685,
0.1731
],
[
-1.1628,
-3.1731,
-0.0895
],
[
0.2474,
-3.7732,
-0.0095
],
[
3.0412,
-0.0411,
-0.5348
],
[
-1.8536,
-0.8139,
-0.3966
... | [
6,
6,
6,
6,
6,
35,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.164,
0,
0
],
[
0,
5.473800000000001,
0
],
[
0,
0,
3.013
]
] | {
"object": {
"SMILES": "O=C1O[C@H](CBr)[C@@H](O)[C@H]1O",
"gap": 6.811009678015001
},
"node": null
} |
[
[
5.4003,
0.261,
0.5433
],
[
3.6411,
-1.0617,
1.7092
],
[
3.1723,
1.3114,
0.8957
],
[
-1.2558,
-0.4685,
-2.211
],
[
-0.4626,
-1.7743,
-2.0726
],
[
-0.5645,
0.6765,
-1.502
],
[
3.3583,
-0.6116,
-0.7628
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.249600000000001,
0,
0
],
[
0,
5.0654,
0
],
[
0,
0,
5.920999999999999
]
] | {
"object": {
"SMILES": "CC(C)(C)/C(O)=N\\[C@H]1N=C(O)C[C@H](O)N1",
"gap": 6.6559047832300005
},
"node": null
} |
[
[
1.405,
-0.5003,
-0.9461
],
[
2.2856,
2.3929,
4.5548
],
[
1.176,
-2.0086,
2.1379
],
[
3.5123,
-2.5114,
2.8949
],
[
3.2079,
-1.1895,
0.7863
],
[
2.5359,
-0.0497,
0.0017
],
[
2.0079,
2.2647,
3.0836
],
[
... | [
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
] | [
[
4.0785,
0,
0
],
[
0,
8.3016,
0
],
[
0,
0,
6.7882
]
] | {
"object": {
"SMILES": "C/C(NO)=C1/C(=O)[C@H](C)CC(C)(C)C1=O",
"gap": 4.89260703199
},
"node": null
} |
[
[
0.3484,
-1.0131,
-0.435
],
[
2.4696,
0.3814,
-0.3452
],
[
4.5251,
1.8837,
-0.2712
],
[
4.5993,
-0.609,
0.1685
],
[
1.8381,
-0.8677,
-0.2272
],
[
3.8458,
0.5334,
-0.1523
],
[
5.4176,
2.0769,
-1.5297
],
[... | [
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
] | [
[
7.0756000000000006,
0,
0
],
[
0,
7.2724,
0
],
[
0,
0,
4.2678
]
] | {
"object": {
"SMILES": "Cc1cc(C[C@H](N)C(=O)O)cc(O)c1O",
"gap": 5.559285965715
},
"node": null
} |
[
[
-0.9567,
-1.8368,
-0.5576
],
[
5.5258,
-2.3727,
-1.6696
],
[
5.7667,
-4.2715,
2.8038
],
[
3.5313,
-5.1713,
-0.1533
],
[
1.3684,
-2.9283,
-0.893
],
[
0.434,
-2.0946,
-0.0168
],
[
3.6737,
-3.8203,
-0.8657
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.385,
0,
0
],
[
0,
4.8678,
0
],
[
0,
0,
6.1434
]
] | {
"object": {
"SMILES": "CC(=O)CN[C@@H]1CC(=O)N(C)C(=O)N1C",
"gap": 5.79058273864
},
"node": null
} |
[
[
2.4562,
-1.1341,
1.1856
],
[
2.6607,
2.402,
-2.5372
],
[
4.1444,
0.6669,
1.0325
],
[
3.0177,
0.1188,
0.5716
],
[
3.3347,
1.5847,
-1.4292
],
[
1.7399,
1.5415,
-3.4096
],
[
2.3029,
0.8303,
-0.5625
],
[
... | [
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
] | [
[
4.7516,
0,
0
],
[
0,
5.4839,
0
],
[
0,
0,
6.2825999999999995
]
] | {
"object": {
"SMILES": "CC1=COC(=O)[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]12",
"gap": 6.08990797419
},
"node": null
} |
[
[
-1.2483,
0.4477,
0.2748
],
[
-0.679,
1.7112,
0.1242
],
[
-2.4153,
-2.3063,
0.59
],
[
-2.9074,
-3.5455,
0.7125
],
[
0.9583,
-0.5325,
0.1385
],
[
-0.4344,
-0.6933,
0.2832
],
[
-0.9445,
-2.08,
0.434
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5196,
0,
0
],
[
0,
9.4236,
0
],
[
0,
0,
1.1379
]
] | {
"object": {
"SMILES": "O=C(O)/C=C/C(=O)c1ccc(O)c(O)c1",
"gap": 3.5728548570650003
},
"node": null
} |
[
[
0.9694,
2.5662,
-2.3124
],
[
1.4539,
4.0027,
-2.0535
],
[
1.6108,
0.0781,
1.2078
],
[
-0.7444,
0.6107,
0.7474
],
[
0.3927,
-0.0793,
0.4024
],
[
0.8471,
1.8348,
-0.9712
],
[
0.5549,
4.7618,
-1.0708
],
[
... | [
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
] | [
[
4.4758,
0,
0
],
[
0,
5.946,
0
],
[
0,
0,
5.2962
]
] | {
"object": {
"SMILES": "O=C[C]1[CH]O[C@H]2[C@H](O)[C@H](O)CC[C@@H]2C1=O",
"gap": 3.39598085424
},
"node": null
} |
[
[
2.0923,
1.4053,
0.3165
],
[
3.2632,
0.7758,
0.1347
],
[
-0.4061,
1.417,
0.1618
],
[
-0.4054,
-1.431,
0.0955
],
[
-3.7021,
0.0001,
-0.1016
],
[
0.8083,
0.6965,
0.2158
],
[
0.8017,
-0.7153,
0.1798
],
[
... | [
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
] | [
[
8.913,
0,
0
],
[
0,
5.018,
0
],
[
0,
0,
3.5657
]
] | {
"object": {
"SMILES": "O[C@@H]1C=Cc2cc3c(cc2[C@@H]1O)OCO3",
"gap": 4.54430130335
},
"node": null
} |
[
[
2.8207,
0.7205,
1.7094
],
[
2.1537,
0.6786,
4.1603
],
[
6.2782,
-2.3,
3.5338
],
[
5.062,
-2.3208,
4.1296
],
[
7.6773,
-1.1815,
1.8343
],
[
6.1072,
1.2207,
2.035
],
[
3.318,
0.8159,
3.1716
],
[
6.656... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4557,
0,
0
],
[
0,
5.327500000000001,
0
],
[
0,
0,
5.4376999999999995
]
] | {
"object": {
"SMILES": "CC(C)C1=NC=CC2=CC(=O)C(O)=C[C@H]21",
"gap": 3.834084153545
},
"node": null
} |
[
[
3.0984,
1.5004,
-0.3941
],
[
3.2965,
-3.0586,
1.7083
],
[
2.8576,
-2.2044,
0.7052
],
[
4.5908,
-3.4734,
3.8154
],
[
5.5481,
-3.0853,
4.673
],
[
4.0176,
-0.3696,
1.765
],
[
2.7109,
0.0306,
-0.3884
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0837,
0,
0
],
[
0,
6.4776,
0
],
[
0,
0,
7.4681999999999995
]
] | {
"object": {
"SMILES": "CC(=O)c1ccc2c(c1)[C@@H](O)[C@@H](O)C=C2",
"gap": 4.44634031717
},
"node": null
} |
[
[
3.0311,
-0.8811,
0.2724
],
[
1.6143,
-1.3912,
-0.0317
],
[
-3.2528,
-0.3445,
0.1018
],
[
3.2369,
0.5286,
-0.2865
],
[
-2.7481,
-1.3843,
-0.9538
],
[
0.5746,
-0.379,
0.4737
],
[
-1.9628,
0.2281,
0.7169
],
... | [
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
] | [
[
8.086500000000001,
0,
0
],
[
0,
5.4265,
0
],
[
0,
0,
3.9446000000000003
]
] | {
"object": {
"SMILES": "O=C1[C@@H](O)[C@H]2NCCC[C@@H]2[C@@H]2NCC[C@H]12",
"gap": 5.57833393525
},
"node": null
} |
[
[
1.299,
-0.0115,
1.3036
],
[
1.7471,
-2.416,
-0.6594
],
[
3.9205,
1.6516,
-0.7759
],
[
1.7362,
-0.9269,
-1.0311
],
[
4.5958,
0.2833,
-0.603
],
[
3.9169,
-1.9385,
0.4849
],
[
3.3266,
-4.3059,
0.1269
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3086,
0,
0
],
[
0,
7.482200000000001,
0
],
[
0,
0,
4.1463
]
] | {
"object": {
"SMILES": "C[C@]12CCC(C[N+](=O)[O-])=C[C@@]1(O)CCC2=O",
"gap": 4.552464718865
},
"node": null
} |
[
[
0.5282,
-0.4052,
-0.5583
],
[
5.6468,
-3.0884,
0.493
],
[
3.0287,
-0.3377,
-0.0795
],
[
5.4946,
-0.0886,
0.4063
],
[
1.8592,
-1.0751,
-0.312
],
[
4.3611,
-2.3593,
0.1768
],
[
4.2691,
-0.9479,
0.1537
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.610999999999999,
0,
0
],
[
0,
6.8512,
0
],
[
0,
0,
3.9681
]
] | {
"object": {
"SMILES": "Cc1cc(C[C@H](N)C(=O)O)c(C)c(O)c1O",
"gap": 5.684458336945
},
"node": null
} |
[
[
1.1768,
-0.1444,
0.0189
],
[
2.9489,
-3.0403,
-1.1503
],
[
2.6591,
0.0149,
0.1182
],
[
3.7018,
-1.086,
-0.0035
],
[
4.9278,
-0.2085,
0.1212
],
[
3.2159,
1.1361,
0.42
],
[
4.6647,
1.0123,
0.4062
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4703,
0,
0
],
[
0,
4.7911,
0
],
[
0,
0,
2.9421
]
] | {
"object": {
"SMILES": "CO[C@@H]1C(C)=NN=C1O",
"gap": 5.3878542399
},
"node": null
} |
[
[
1.064,
0.029,
0.0316
],
[
5.3264,
0.0199,
-0.0265
],
[
2.5618,
-0.0195,
0.0127
],
[
4.7484,
-1.3474,
0.023
],
[
3.2159,
-1.3735,
0.0449
],
[
4.646,
1.1106,
-0.05
],
[
3.2224,
1.0906,
-0.0298
],
[
5.... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1
] | [
[
5.7607,
0,
0
],
[
0,
3.5195999999999996,
0
],
[
0,
0,
1.7563
]
] | {
"object": {
"SMILES": "CC1=NN=CC(=O)C1=O",
"gap": 2.8027726601500005
},
"node": null
} |
[
[
2.1044,
3.7752,
-1.3512
],
[
0.0628,
4.0856,
0.3023
],
[
-0.8887,
0.6077,
0.2202
],
[
0.6779,
4.1847,
-1.0951
],
[
0.9861,
2.8642,
-1.7906
],
[
0.7244,
1.5696,
-1.0449
],
[
-0.9649,
-0.0393,
-0.8853
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2141,
0,
0
],
[
0,
5.018,
0
],
[
0,
0,
3.9484
]
] | {
"object": {
"SMILES": "[CH]1[N]N[C@H]2[C@@H]3C[C@@H]3CNN12",
"gap": 6.000110403525
},
"node": null
} |
[
[
-0.4877,
-0.0283,
-0.5457
],
[
-0.4006,
0.6681,
0.5978
],
[
2.0659,
4.0292,
-1.3086
],
[
-0.1361,
4.2453,
0.1226
],
[
0.5816,
4.2798,
-1.2299
],
[
1.1116,
2.9542,
-1.7607
],
[
0.9368,
1.699,
-0.9336
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0936,
0,
0
],
[
0,
6.0012,
0
],
[
0,
0,
4.4062
]
] | {
"object": {
"SMILES": "C1=CN2NC[C@H]3C[C@H]3[C@@H]2N1",
"gap": 6.22052262243
},
"node": null
} |
[
[
2.1204,
0.9279,
0.961
],
[
2.4905,
2.3386,
0.8634
],
[
2.3955,
0.049,
-0.0395
],
[
2.9595,
2.878,
-0.2787
],
[
5.2226,
1.2589,
-4.0914
],
[
5.1583,
2.6685,
-4.2001
],
[
3.8337,
-0.0581,
-2.1574
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0794999999999995,
0,
0
],
[
0,
5.0377,
0
],
[
0,
0,
6.8111
]
] | {
"object": {
"SMILES": "C1=CC2=Cc3ccnn3[C@@H]2C=C1",
"gap": 3.578297134075
},
"node": null
} |
[
[
-0.4049,
4.4211,
1.885
],
[
0.952,
3.6769,
2.1276
],
[
-1.8291,
2.3934,
-2.4524
],
[
-0.5529,
1.5565,
-2.7592
],
[
-0.8622,
2.1727,
2.5767
],
[
-1.4167,
3.2644,
1.6079
],
[
0.5849,
2.1606,
1.9918
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5158,
0,
0
],
[
0,
4.0064,
0
],
[
0,
0,
7.3093
]
] | {
"object": {
"SMILES": "[CH]1CC2=C1N=C1[C]2[C@@H]2CC[C@H]1C2",
"gap": 4.71845416767
},
"node": null
} |
[
[
-1.9913,
-0.5299,
-0.1352
],
[
-1.9156,
0.9523,
-0.6244
],
[
3.4633,
0.6881,
-0.772
],
[
2.7605,
1.8261,
-0.6628
],
[
-1.3345,
0.8601,
1.7004
],
[
1.5148,
-1.004,
0.0776
],
[
-1.0431,
-0.5511,
1.1156
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5192,
0,
0
],
[
0,
4.8956,
0
],
[
0,
0,
4.2014
]
] | {
"object": {
"SMILES": "[CH]1[C]2[C]([C@H]3CC[C@@H]2C3)N2C=C[C]12",
"gap": 4.215043544245
},
"node": null
} |
[
[
0.8788,
-0.0794,
0.0823
],
[
0.4319,
-1.2987,
-0.7331
],
[
2.3927,
-0.0275,
0.3399
],
[
3.6932,
-1.1548,
1.9517
],
[
3.5964,
1.1863,
1.9414
],
[
2.8276,
-1.2632,
1.0291
],
[
2.7264,
1.228,
1.0227
],
[
... | [
6,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.362500000000001,
0,
0
],
[
0,
6.0167,
0
],
[
0,
0,
4.9279
]
] | {
"object": {
"SMILES": "OCCC1N=C(O)NC(O)=N1",
"gap": 6.500799888445001
},
"node": null
} |
[
[
1.2772,
-1.173,
-0.1623
],
[
1.3138,
1.1608,
0.4245
],
[
-0.0811,
-0.6995,
0.3218
],
[
-0.0321,
0.7541,
-0.1428
],
[
-2.0878,
-0.0431,
-0.0042
],
[
-1.4275,
-1.1481,
-0.0553
],
[
-1.3863,
1.15,
0.2568
],
... | [
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.8706,
0,
0
],
[
0,
4.041600000000001,
0
],
[
0,
0,
2.75
]
] | {
"object": {
"SMILES": "OC1=N[C@H]2COC[C@@H]2N1",
"gap": 7.377006487055
},
"node": null
} |
[
[
2.0119,
0.5726,
0.0654
],
[
1.918,
-0.8219,
-0.6405
],
[
-1.4893,
1.026,
0.0458
],
[
-2.1018,
0.0707,
-0.8084
],
[
1.164,
-1.0279,
1.6332
],
[
0.9596,
0.46,
1.2235
],
[
0.8593,
-1.572,
0.2177
],
[
-... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.029999999999999,
0,
0
],
[
0,
4.6817,
0
],
[
0,
0,
4.0673
]
] | {
"object": {
"SMILES": "c1cc2n(n1)[C@H]1CC[C@@H]2C1",
"gap": 6.98788368084
},
"node": null
} |
[
[
1.79,
0.4168,
1.6136
],
[
2.8242,
-4.428,
2.5452
],
[
1.8579,
-0.5398,
0.6894
],
[
4.0095,
-3.7632,
0.2934
],
[
4.1458,
-2.1838,
2.3107
],
[
2.8147,
-2.8462,
0.4003
],
[
3.0995,
-1.3379,
0.3477
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.2883000000000004,
0,
0
],
[
0,
6.1312,
0
],
[
0,
0,
3.894
]
] | {
"object": {
"SMILES": "C=C[C@H]1NC[C@]2(C)C[C@H]12",
"gap": 6.9225763567200005
},
"node": null
} |
[
[
1.1825,
-0.356,
0.8538
],
[
2.4774,
-0.209,
0.5282
],
[
3.2193,
-1.1328,
-0.3082
],
[
5.3301,
-1.9553,
-1.5196
],
[
6.7275,
-1.2986,
-1.5577
],
[
4.5204,
-0.9935,
-0.6408
],
[
6.4936,
-0.0736,
-0.6924
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6884,
0,
0
],
[
0,
3.7808,
0
],
[
0,
0,
4.0539000000000005
]
] | {
"object": {
"SMILES": "C=C/C=C1/CCC(O)=N1",
"gap": 4.61505090448
},
"node": null
} |
[
[
0.789,
0.6834,
0.0132
],
[
1.2546,
0.5751,
-2.4593
],
[
2.6896,
2.0362,
-0.9372
],
[
4.4494,
-3.9367,
0.0413
],
[
3.9962,
-1.9963,
1.431
],
[
4.2782,
-2.5865,
0.1212
],
[
3.8152,
-0.8131,
-1.3634
],
[
... | [
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
] | [
[
5.098199999999999,
0,
0
],
[
0,
8.4088,
0
],
[
0,
0,
5.6998999999999995
]
] | {
"object": {
"SMILES": "CC(C)(C)O/C(O)=N\\C(C=O)=C/N",
"gap": 4.547022441855
},
"node": null
} |
[
[
1.3691,
0.0878,
-1.4289
],
[
5.5192,
2.3536,
1.9567
],
[
3.9652,
4.3346,
1.9013
],
[
3.0233,
-0.0673,
1.6839
],
[
1.6203,
0.6417,
-0.2445
],
[
4.0552,
2.8018,
1.8213
],
[
3.3714,
2.3095,
0.5171
],
[
... | [
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
] | [
[
5.7801,
0,
0
],
[
0,
5.9072,
0
],
[
0,
0,
5.3613
]
] | {
"object": {
"SMILES": "C=C[C@@]1(C)OC(O)=N[C@@H]1C(C)C",
"gap": 6.908970664195
},
"node": null
} |
[
[
1.3339,
1.7585,
-0.3824
],
[
0.6167,
-0.5613,
0.2919
],
[
1.2329,
-0.1197,
-2.11
],
[
5.0174,
-2.613,
0.0771
],
[
4.0832,
-3.4205,
0.5626
],
[
5.2429,
-1.2246,
0.6227
],
[
6.6511,
-1.1355,
1.2676
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9379,
0,
0
],
[
0,
7.0214,
0
],
[
0,
0,
5.0479
]
] | {
"object": {
"SMILES": "CC(C)(C)O/C(O)=N\\[C@@H](/C=C/F)C(=O)O",
"gap": 6.911691802700001
},
"node": null
} |
[
[
5.1392,
-3.3895,
-0.7996
],
[
3.0339,
-2.5601,
-1.9603
],
[
2.8856,
-3.7062,
0.2789
],
[
7.1185,
1.4025,
2.1025
],
[
7.7063,
1.0699,
-0.3351
],
[
7.4513,
3.4088,
0.5659
],
[
4.357,
2.9845,
1.3727
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.880599999999999,
0,
0
],
[
0,
8.747499999999999,
0
],
[
0,
0,
5.4457
]
] | {
"object": {
"SMILES": "C[S]([N]C(=O)OC(C)(C)C)C(C)(C)C",
"gap": 6.402838902265
},
"node": null
} |
[
[
3.9053,
-2.7889,
-0.5194
],
[
8.7428,
2.6996,
-3.5935
],
[
8.3847,
3.3358,
-1.1452
],
[
10.3435,
1.9143,
-1.8256
],
[
3.5108,
-1.325,
-0.4315
],
[
4.009,
2.806,
-3.0051
],
[
3.8013,
0.7732,
-1.5622
],
[... | [
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
] | [
[
8.5682,
0,
0
],
[
0,
7.589700000000001,
0
],
[
0,
0,
4.7631000000000006
]
] | {
"object": {
"SMILES": "CCOC[C@@H](CO)/N=C(\\O)OC(C)(C)C",
"gap": 7.771571570280001
},
"node": null
} |
[
[
1.2325,
-0.8073,
-0.0336
],
[
2.8497,
-0.0599,
1.6814
],
[
3.6562,
-1.3343,
-0.3673
],
[
3.9501,
1.3426,
-3.405
],
[
2.2025,
3.2461,
-3.3223
],
[
1.0739,
2.7303,
-1.3276
],
[
2.5221,
1.7521,
-3.0803
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9451,
0,
0
],
[
0,
6.1689,
0
],
[
0,
0,
6.984
]
] | {
"object": {
"SMILES": "CC(C)(C)N(C(=O)O)[C@H]1CNC[C@H]1CF",
"gap": 7.273603223865001
},
"node": null
} |
[
[
3.2371,
2.0597,
-1.4014
],
[
1.3942,
3.7003,
5.5157
],
[
3.7913,
2.8478,
5.3795
],
[
3.2256,
4.8338,
6.823
],
[
2.0352,
2.2991,
0.8239
],
[
2.5325,
3.6656,
1.22
],
[
2.3418,
1.598,
-0.2804
],
[
1.68... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0651,
0,
0
],
[
0,
6.4248,
0
],
[
0,
0,
10.0211
]
] | {
"object": {
"SMILES": "C/C(=C\\C/N=C(\\O)OC(C)(C)C)C(=O)O",
"gap": 5.809630708175
},
"node": null
} |
[
[
4.9423,
-2.5148,
-0.4024
],
[
3.9457,
3.3129,
-3.2472
],
[
4.8003,
0.9669,
-3.5927
],
[
2.419,
1.3646,
-2.7763
],
[
2.6875,
-2.7086,
4.5011
],
[
3.5976,
-1.2008,
1.3165
],
[
4.2095,
-1.2993,
0.0995
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.1724,
0,
0
],
[
0,
7.59,
0
],
[
0,
0,
9.8905
]
] | {
"object": {
"SMILES": "COC(=O)/C=C(C)/N=C(\\O)OC(C)(C)C",
"gap": 5.3334314698
},
"node": null
} |
[
[
3.0709,
-3.2261,
-0.6694
],
[
2.3298,
1.8166,
-1.4314
],
[
10.6431,
0.1371,
-2.9088
],
[
8.9689,
1.453,
-1.5588
],
[
9.3344,
-1.0254,
-1.0943
],
[
2.5218,
-1.8965,
-0.1425
],
[
2.1457,
0.5944,
-0.5262
],
... | [
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
] | [
[
10.3798,
0,
0
],
[
0,
6.7333,
0
],
[
0,
0,
5.0661
]
] | {
"object": {
"SMILES": "CCC(/C=N/[N][C](O)OC(C)(C)C)CC",
"gap": 5.83956323173
},
"node": null
} |
[
[
2.5388,
0.8324,
-2.4606
],
[
4.382,
2.5482,
-2.3967
],
[
2.9063,
2.1635,
-0.3548
],
[
7.4266,
-5.0214,
-1.4971
],
[
5.5682,
-2.8388,
0.89
],
[
6.8839,
-2.5635,
-1.1127
],
[
5.7559,
-1.8793,
-0.2999
],
[... | [
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
] | [
[
6.695399999999999,
0,
0
],
[
0,
9.274899999999999,
0
],
[
0,
0,
5.0239
]
] | {
"object": {
"SMILES": "CN1C[C@H](/N=C(/O)OC(C)(C)C)CC1=O",
"gap": 7.289930054895
},
"node": null
} |
[
[
5.5811,
4.3148,
-5.2733
],
[
5.8354,
-1.4495,
1.8274
],
[
4.4478,
-2.1326,
-0.1954
],
[
6.3352,
-3.5979,
0.607
],
[
5.3649,
3.0879,
-6.1641
],
[
5.2152,
1.7666,
-5.3778
],
[
6.4656,
1.3586,
-4.6539
],
[... | [
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
] | [
[
5.2415,
0,
0
],
[
0,
9.3979,
0
],
[
0,
0,
9.3971
]
] | {
"object": {
"SMILES": "CCC/C=C/C(O)=N\\C(=O)OC(C)(C)C",
"gap": 5.178326575014999
},
"node": null
} |
[
[
4.1855,
1.803,
2.1565
],
[
10.7078,
-1.9921,
2.3748
],
[
9.2091,
-3.5868,
1.1201
],
[
8.9363,
-1.0722,
0.8349
],
[
3.6097,
0.861,
1.0924
],
[
4.3187,
-0.4987,
0.9948
],
[
2.772,
-1.7078,
2.5199
],
[
... | [
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
] | [
[
9.799800000000001,
0,
0
],
[
0,
7.1493,
0
],
[
0,
0,
4.8216
]
] | {
"object": {
"SMILES": "CCC[C@@H](C#N)C/N=C(\\O)OC(C)(C)C",
"gap": 7.730754492705
},
"node": null
} |
[
[
1.3675,
1.0098,
-1.1913
],
[
2.7787,
1.5946,
-3.1922
],
[
2.7098,
3.1401,
-1.1634
],
[
5.8356,
-1.2935,
2.4637
],
[
5.5728,
-0.9886,
3.8531
],
[
5.2058,
-0.688,
1.44
],
[
6.1735,
-1.5777,
4.9117
],
[
... | [
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
] | [
[
6.4338999999999995,
0,
0
],
[
0,
6.0502,
0
],
[
0,
0,
10.9459
]
] | {
"object": {
"SMILES": "CC(C)(C)O/C(O)=N\\C/C=C/C=C/C=O",
"gap": 4.522532195309999
},
"node": null
} |
[
[
1.9372,
-1.5895,
-2.5232
],
[
6.0427,
-1.6676,
-4.4692
],
[
8.4202,
-1.1036,
-3.8587
],
[
7.4032,
-3.244,
-3.0031
],
[
2.515,
-1.3851,
-1.1196
],
[
3.3713,
-3.8057,
-0.8017
],
[
3.7012,
-2.3074,
-0.7552
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.031400000000001,
0,
0
],
[
0,
4.3379,
0
],
[
0,
0,
5.7604999999999995
]
] | {
"object": {
"SMILES": "CC[C@@H](CCl)/N=C(\\O)OC(C)(C)C",
"gap": 7.523947966325
},
"node": null
} |
[
[
3.3622,
-3.7126,
4.661
],
[
2.4674,
0.5685,
3.0904
],
[
3.7959,
2.3529,
1.9072
],
[
2.8657,
0.4255,
0.576
],
[
4.5922,
-3.8668,
3.7628
],
[
4.3803,
-3.3922,
2.2984
],
[
3.3033,
-4.2366,
1.6064
],
[
... | [
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
] | [
[
5.159800000000001,
0,
0
],
[
0,
8.6182,
0
],
[
0,
0,
5.8963
]
] | {
"object": {
"SMILES": "CC[C@H](/N=C(\\O)OC(C)(C)C)[C]([NH])O",
"gap": 7.548438212870001
},
"node": null
} |
[
[
0.9876,
0.1187,
0.0017
],
[
5.5854,
3.4804,
3.2521
],
[
3.8349,
3.9531,
1.5007
],
[
3.3465,
2.3376,
3.4099
],
[
2.5061,
0.0074,
-0.1384
],
[
2.9856,
0.0757,
-1.5832
],
[
4.4018,
0.984,
0.8967
],
[
4... | [
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
] | [
[
5.8945,
0,
0
],
[
0,
5.7951,
0
],
[
0,
0,
7.617800000000001
]
] | {
"object": {
"SMILES": "C[C@H](/N=C(\\O)OC(C)(C)C)C(=O)[N][O]",
"gap": 2.8980125078250003
},
"node": null
} |
[
[
6.4748,
-1.4914,
-1.1412
],
[
3.1669,
1.859,
1.7562
],
[
4.3437,
1.7363,
3.9831
],
[
5.6954,
2.1407,
1.8928
],
[
4.061,
-1.2122,
-1.9006
],
[
5.0513,
-1.0237,
-0.9935
],
[
4.177,
-1.9318,
-3.1818
],
[
... | [
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
] | [
[
4.8608,
0,
0
],
[
0,
5.6523,
0
],
[
0,
0,
8.3876
]
] | {
"object": {
"SMILES": "CC(=C\\C(=O)O)/N=C(\\O)OC(C)(C)C",
"gap": 5.556564827210001
},
"node": null
} |
[
[
2.3595,
4.8926,
0.9844
],
[
7.41,
3.7773,
-5.6891
],
[
6.5209,
5.8102,
-4.441
],
[
8.719,
5.9303,
-5.6655
],
[
2.2629,
4.1589,
-0.3643
],
[
3.2878,
3.0664,
-0.5116
],
[
4.2294,
3.0129,
-1.4577
],
[
... | [
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
] | [
[
8.3729,
0,
0
],
[
0,
5.6241,
0
],
[
0,
0,
8.4418
]
] | {
"object": {
"SMILES": "CC/C=C/CC/N=C(\\O)OC(C)(C)C",
"gap": 7.162036545159999
},
"node": null
} |
[
[
4.1093,
4.8078,
-3.5528
],
[
5.005,
2.7458,
0.7603
],
[
6.3981,
-1.8172,
-1.1697
],
[
4.0039,
-1.2092,
-1.7877
],
[
5.3245,
-2.8036,
-3.2242
],
[
4.7333,
3.6284,
-2.8626
],
[
6.4188,
2.7407,
0.1764
],
[... | [
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
] | [
[
4.475,
0,
0
],
[
0,
9.4019,
0
],
[
0,
0,
6.4868
]
] | {
"object": {
"SMILES": "C/C=C/[C@@H](CC)/N=C(\\O)OC(C)(C)C",
"gap": 6.925297495225
},
"node": null
} |
[
[
7.7958,
1.6813,
0.4778
],
[
5.5846,
-1.0838,
-4.5912
],
[
3.4946,
-2.4617,
-4.8614
],
[
3.369,
-0.2665,
-3.6363
],
[
7.0636,
0.8798,
-0.5596
],
[
5.6279,
-0.4798,
0.9782
],
[
6.1222,
-0.0765,
-0.3938
],
... | [
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
] | [
[
6.4299,
0,
0
],
[
0,
6.1071,
0
],
[
0,
0,
7.551
]
] | {
"object": {
"SMILES": "C/C=C(CO)/N=C(\\O)OC(C)(C)C",
"gap": 5.60010304329
},
"node": null
} |
[
[
1.161,
0.1326,
0.0088
],
[
2.6144,
2.5801,
-1.5803
],
[
2.6962,
2.497,
0.9231
],
[
4.692,
1.8188,
-0.4007
],
[
1.646,
-1.7148,
-3.1436
],
[
2.3024,
-2.6852,
-2.2577
],
[
2.0176,
-0.4668,
-2.7922
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.604799999999999,
0,
0
],
[
0,
7.3941,
0
],
[
0,
0,
5.7707999999999995
]
] | {
"object": {
"SMILES": "C[C@@H](C1C=CC=C1)C(C)(C)C",
"gap": 5.39329651691
},
"node": null
} |
[
[
-0.7351,
0.3408,
1.2305
],
[
-1.57,
-0.7311,
0.481
],
[
0.2663,
0.3405,
0.0452
],
[
0.775,
-1.4737,
-2.6652
],
[
-0.777,
-3.7186,
-1.7557
],
[
-0.3243,
-1.0296,
-0.4032
],
[
-0.5476,
-1.2846,
-1.9012
],
... | [
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
] | [
[
5.355700000000001,
0,
0
],
[
0,
5.8241,
0
],
[
0,
0,
5.8748000000000005
]
] | {
"object": {
"SMILES": "OC1=NCN[C@@H](C2CCC2)C1",
"gap": 6.80828853951
},
"node": null
} |
[
[
1.1951,
-0.2863,
0.4605
],
[
6.2836,
0.4607,
2.3762
],
[
6.3417,
1.7903,
2.4676
],
[
3.2484,
-0.3713,
-1.0406
],
[
5.7589,
-0.2157,
1.1355
],
[
4.6446,
0.1878,
-1.133
],
[
5.8987,
2.6801,
1.3398
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.108700000000001,
0,
0
],
[
0,
4.5029,
0
],
[
0,
0,
5.2317
]
] | {
"object": {
"SMILES": "CC1=CC[C@]2(CC=CCO2)C1",
"gap": 6.816451955025
},
"node": null
} |
[
[
1.0532,
0.2521,
-0.7207
],
[
3.5803,
1.0322,
1.9367
],
[
2.8548,
1.1703,
0.816
],
[
4.0306,
-0.2996,
2.4878
],
[
2.4167,
0.0061,
-0.051
],
[
3.8533,
-1.4563,
1.4867
],
[
2.4875,
-1.3314,
0.7265
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.885199999999999,
0,
0
],
[
0,
4.8727,
0
],
[
0,
0,
4.7937
]
] | {
"object": {
"SMILES": "C[C@H]1C=CC[C@H](N)[C@H]1C(=O)O",
"gap": 6.337531578145001
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.