position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
2.78,
-1.3602,
1.2049
],
[
-2.4074,
-1.1724,
1.5133
],
[
-0.0385,
1.6626,
-4.7469
],
[
-1.3697,
-0.4634,
2.1143
],
[
-2.1123,
-2.1179,
0.5271
],
[
-0.2722,
0.3155,
-4.4608
],
[
0.903,
2.3718,
-3.9989
],
... | [
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
] | [
[
7.4141,
0,
0
],
[
0,
6.4951,
0
],
[
0,
0,
8.424900000000001
]
] | {
"object": {
"SMILES": "C[C@@H](c1ccccc1)N1C[C@H]1c1ccccc1",
"gap": 6.05181203512
},
"node": null
} |
[
[
1.4719,
-2.31,
0.5635
],
[
6.7766,
-4.0996,
2.5906
],
[
2.436,
-1.4282,
1.3654
],
[
3.3974,
-0.5955,
0.5016
],
[
4.4091,
-1.4156,
-0.3307
],
[
10.2397,
-3.5144,
-2.2604
],
[
5.3827,
-2.1935,
0.5083
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.9262,
0,
0
],
[
0,
6.5026,
0
],
[
0,
0,
6.803
]
] | {
"object": {
"SMILES": "C=C(/C=C/CCCC)[S@](=O)c1ccccc1",
"gap": 5.16472088249
},
"node": null
} |
[
[
0.7648,
0.1548,
0.2035
],
[
5.882,
0.59,
-4.0743
],
[
4.5699,
1.0993,
0.1152
],
[
3.0434,
1.2526,
-0.0905
],
[
2.5149,
-2.6,
-0.2552
],
[
3.4765,
-3.4595,
-1.0835
],
[
5.0515,
-0.3514,
-0.1055
],
[
... | [
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
] | [
[
6.6616,
0,
0
],
[
0,
6.4795,
0
],
[
0,
0,
6.0324
]
] | {
"object": {
"SMILES": "COC(=O)[C@@]12CCC[C@@H](C)[C@@H]1CCC2=O",
"gap": 5.776977046115
},
"node": null
} |
[
[
1.4009,
0.0728,
0.76
],
[
5.8205,
0.3881,
-3.1258
],
[
8.7456,
0.2151,
0.1478
],
[
2.8544,
-1.9609,
0.5369
],
[
4.3926,
1.7823,
-1.5788
],
[
3.7898,
1.806,
-0.2
],
[
4.2736,
-2.5095,
0.2425
],
[
2.6... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9266,
0,
0
],
[
0,
6.1747,
0
],
[
0,
0,
5.6476
]
] | {
"object": {
"SMILES": "COC(=O)[C@@]12C(=O)CC[C@@H](C)[C@@H]1CC=C2C",
"gap": 5.200095683054999
},
"node": null
} |
[
[
1.0271,
-0.1024,
-0.5266
],
[
5.1513,
3.2978,
2.6931
],
[
7.5421,
0.3648,
0.3109
],
[
2.4781,
-1.1626,
1.2597
],
[
3.3194,
3.6035,
0.938
],
[
2.641,
2.5796,
-0.0041
],
[
3.7804,
-1.1232,
2.0953
],
[
... | [
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
] | [
[
8.071,
0,
0
],
[
0,
6.5709,
0
],
[
0,
0,
5.1053
]
] | {
"object": {
"SMILES": "C=C1CC[C@H]2[C@H](C)CCC(=O)[C@]12C(=O)OC",
"gap": 5.937524217910001
},
"node": null
} |
[
[
6.528,
-2.1439,
-0.0071
],
[
5.2411,
3.3941,
-0.2232
],
[
1.7445,
0.1994,
4.4857
],
[
6.0831,
-1.3179,
0.9409
],
[
4.6534,
-0.868,
1.0889
],
[
4.4257,
0.6346,
0.7923
],
[
5.8376,
4.0525,
2.128
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4934,
0,
0
],
[
0,
7.6638,
0
],
[
0,
0,
6.1658
]
] | {
"object": {
"SMILES": "C=CCC[C@@H]1[C@H](C(=O)OC)C(=O)CC[C@H]1C",
"gap": 5.80146729266
},
"node": null
} |
[
[
1.7295,
-0.399,
0.1258
],
[
3.6729,
-1.2377,
1.5269
],
[
0.8908,
-1.6622,
-0.1726
],
[
5.0392,
-1.458,
1.7785
],
[
4.1533,
-0.2198,
-0.6308
],
[
7.7318,
-0.5472,
-0.43
],
[
3.2164,
-0.6281,
0.3495
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.5181,
0,
0
],
[
0,
3.5425,
0
],
[
0,
0,
6.1986
]
] | {
"object": {
"SMILES": "O=C(O)[C@@H](O)CCc1ccc2c(c1)OCO2",
"gap": 5.510305472624999
},
"node": null
} |
[
[
0.271,
0.7692,
1.7669
],
[
3.1637,
1.7869,
2.1389
],
[
2.7414,
-1.4033,
-3.7265
],
[
1.5744,
-0.9441,
-2.8419
],
[
3.7883,
-0.2844,
-3.9122
],
[
0.9218,
-0.01,
-0.5448
],
[
3.6715,
1.0166,
-0.2005
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0337,
0,
0
],
[
0,
5.116099999999999,
0
],
[
0,
0,
7.6919
]
] | {
"object": {
"SMILES": "CC1=C(C)C[C@@]2(Cl)C(=O)CCC[C@@H]2C1",
"gap": 5.07764445033
},
"node": null
} |
[
[
-0.3773,
-0.249,
1.1939
],
[
0.6613,
0.4965,
0.3922
],
[
0.0085,
-0.7623,
-0.1676
],
[
-0.96,
-0.6613,
-1.3123
],
[
-1.41,
-1.9055,
-2.0394
],
[
-0.5227,
-0.8983,
-2.7435
],
[
-2.8188,
-2.1275,
-2.5447
],... | [
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
] | [
[
6.5424999999999995,
0,
0
],
[
0,
5.3288,
0
],
[
0,
0,
6.5647
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C1CC1",
"gap": 6.182426683359999
},
"node": null
} |
[
[
1.2117,
-0.3963,
-0.6937
],
[
0.997,
-2.5698,
3.6472
],
[
5.2064,
-0.9505,
-1.9815
],
[
6.0172,
-1.899,
0.1806
],
[
4.4649,
-4.1271,
3.6986
],
[
2.6342,
-4.3916,
5.211
],
[
2.8133,
-2.4896,
1.9611
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5857,
0,
0
],
[
0,
8.1733,
0
],
[
0,
0,
8.4734
]
] | {
"object": {
"SMILES": "CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)N(C)C",
"gap": 4.598724073450001
},
"node": null
} |
[
[
-1.2912,
0.3147,
-1.5401
],
[
-1.6696,
-0.1592,
0.7891
],
[
-1.8557,
-0.9117,
-1.8807
],
[
-2.2405,
-1.3873,
0.461
],
[
-0.607,
2.064,
0.1823
],
[
-1.187,
0.7162,
-0.1993
],
[
-2.3354,
-1.7674,
-0.8811
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.9709,
0,
0
],
[
0,
8.1929,
0
],
[
0,
0,
4.7653
]
] | {
"object": {
"SMILES": "O=C(O)[C@](O)(S)Cc1ccc(O)cc1",
"gap": 5.5728916582400005
},
"node": null
} |
[
[
4.0918,
-0.4573,
0.3092
],
[
3.2622,
0.5912,
0.3802
],
[
3.0532,
-0.8732,
-2.4964
],
[
2.9766,
0.2627,
-3.5412
],
[
4.8508,
-0.872,
-0.898
],
[
2.5839,
0.9102,
1.6773
],
[
3.712,
-0.0868,
-4.8616
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3319,
0,
0
],
[
0,
4.0351,
0
],
[
0,
0,
8.6532
]
] | {
"object": {
"SMILES": "N[C@@H](C/N=C(O)\\C=C\\C(=O)O)C(=O)O",
"gap": 4.100755727035001
},
"node": null
} |
[
[
2.599,
1.678,
-0.7787
],
[
1.431,
1.4197,
-1.7265
],
[
5.5972,
-0.4109,
-0.443
],
[
2.7106,
0.7109,
0.411
],
[
4.2501,
-1.027,
-0.8617
],
[
6.8652,
-1.1095,
-0.9979
],
[
3.0592,
-0.7504,
0.0817
],
[
... | [
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,
1,
1
] | [
[
7.8769,
0,
0
],
[
0,
5.4813,
0
],
[
0,
0,
5.1129999999999995
]
] | {
"object": {
"SMILES": "O=C(O)[C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](O)CCO",
"gap": 7.325304855460001
},
"node": null
} |
[
[
0.6886,
1.3402,
-0.1821
],
[
1.5006,
0.1781,
0.3836
],
[
-0.8001,
1.03,
-0.0481
],
[
1.1487,
-1.1113,
-0.3724
],
[
1.6705,
-2.3454,
0.3707
],
[
-1.1607,
-0.3105,
-0.6863
],
[
1.0204,
1.4759,
-1.5535
],
... | [
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.0415,
0,
0
],
[
0,
5.710000000000001,
0
],
[
0,
0,
4.077999999999999
]
] | {
"object": {
"SMILES": "O=C(O)[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O",
"gap": 7.099450359544999
},
"node": null
} |
[
[
0.4235,
-1.1681,
-0.8309
],
[
5.8158,
-2.8319,
4.6924
],
[
0.9292,
-1.2425,
1.6367
],
[
2.7328,
-0.6303,
0.0232
],
[
4.3302,
-1.1623,
3.4766
],
[
1.4446,
-0.3971,
2.5326
],
[
3.2478,
0.216,
0.9185
],
[
... | [
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
] | [
[
7.9331,
0,
0
],
[
0,
5.0185,
0
],
[
0,
0,
7.4173
]
] | {
"object": {
"SMILES": "C[C@H](CC[C@H]1C=C[C@H](C)C=C1)C(=O)O",
"gap": 6.57971290509
},
"node": null
} |
[
[
0.8954,
-0.8969,
0.0501
],
[
0.2688,
1.4906,
-0.1892
],
[
-1.3306,
-0.3525,
0.0475
],
[
1.7571,
-1.8083,
0.7675
],
[
1.0788,
0.5117,
0.5005
],
[
-0.4808,
-1.2816,
0.2601
],
[
-1.0601,
0.9314,
-0.3557
],
... | [
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.476,
0,
0
],
[
0,
4.2093,
0
],
[
0,
0,
3.8388999999999998
]
] | {
"object": {
"SMILES": "N[C@H]1N=C(O)N[C@H](O)N1",
"gap": 7.65184147606
},
"node": null
} |
[
[
1.4671,
-0.6788,
0.1979
],
[
-1.6567,
0.5572,
-0.4256
],
[
1.5011,
2.6781,
0.9677
],
[
-1.5689,
-2.9787,
0.5151
],
[
0.8581,
0.5257,
-0.4875
],
[
-0.3695,
1.0098,
0.2283
],
[
0.7097,
2.001,
-0.1303
],
[... | [
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
] | [
[
6.0831,
0,
0
],
[
0,
7.4054,
0
],
[
0,
0,
3.5704000000000002
]
] | {
"object": {
"SMILES": "OCC1=NC[C@@H]2[C@H](CO)[C@H]2CN1",
"gap": 6.087186835684999
},
"node": null
} |
[
[
1.6112,
-0.4927,
0.2074
],
[
-1.6006,
0.6003,
-0.338
],
[
1.5046,
2.9087,
0.7294
],
[
-0.5028,
-1.7346,
0.1071
],
[
0.8868,
0.6227,
-0.5066
],
[
-0.3183,
1.1239,
0.2352
],
[
0.7009,
2.1117,
-0.2766
],
[... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.048500000000001,
0,
0
],
[
0,
7.3325,
0
],
[
0,
0,
3.1071999999999997
]
] | {
"object": {
"SMILES": "OC[C@H]1[C@H]2CN=CNC[C@H]12",
"gap": 7.045027589445
},
"node": null
} |
[
[
-0.672,
0.8248,
1.476
],
[
-0.255,
-0.2967,
0.756
],
[
0.2253,
1.8688,
1.7063
],
[
1.0475,
-0.372,
0.2618
],
[
1.5308,
1.7879,
1.2195
],
[
8.2373,
-2.1539,
-0.6504
],
[
6.0757,
-4.3498,
0.8711
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.1704,
0,
0
],
[
0,
8.2013,
0
],
[
0,
0,
4.0673
]
] | {
"object": {
"SMILES": "C1=NC[C@H]2[C@H](CN1)[C@H]2COCc1ccccc1",
"gap": 5.84500550874
},
"node": null
} |
[
[
3.524,
-4.1551,
0.6337
],
[
4.8951,
-0.4556,
2.8216
],
[
7.3757,
3.276,
1.837
],
[
3.9937,
-3.4496,
-0.6288
],
[
6.9901,
0.7527,
1.9659
],
[
5.9732,
-0.3737,
1.7293
],
[
6.3429,
2.1419,
1.8526
],
[
... | [
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
] | [
[
5.145199999999999,
0,
0
],
[
0,
9.279,
0
],
[
0,
0,
5.0712
]
] | {
"object": {
"SMILES": "CCOC(=O)[C@H]1OC(=O)[C@H](C)C[C@H]1C",
"gap": 7.015095065890001
},
"node": null
} |
[
[
4.2013,
-0.0385,
-3.8274
],
[
6.5562,
2.5369,
0.0784
],
[
8.4345,
-1.3505,
1.3784
],
[
3.9618,
1.0824,
-2.8275
],
[
7.446,
0.9542,
1.8596
],
[
6.4677,
1.177,
0.7218
],
[
7.5367,
-0.516,
2.3021
],
[
... | [
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
] | [
[
6.5178,
0,
0
],
[
0,
5.7047,
0
],
[
0,
0,
8.012599999999999
]
] | {
"object": {
"SMILES": "CCOC(=O)C1=C(C)C[C@H](C)[C@@H](O)O1",
"gap": 5.352479439335001
},
"node": null
} |
[
[
1.3314,
0.7414,
-0.1629
],
[
2.7113,
0.2012,
-0.4999
],
[
6.3098,
0.1793,
-1.4903
],
[
7.913,
-0.3089,
0.2388
],
[
7.3225,
0.7071,
-2.2926
],
[
8.9353,
0.2134,
-0.5516
],
[
4.3826,
-2.7611,
1.0813
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.3893,
0,
0
],
[
0,
5.3727,
0
],
[
0,
0,
5.245
]
] | {
"object": {
"SMILES": "CCO[C@@H]1CC(=O)[C@H]1c1ccc(Cl)cc1",
"gap": 5.564728242725
},
"node": null
} |
[
[
2.5717,
0.0644,
0.4621
],
[
2.3713,
0.5586,
-0.7577
],
[
3.3689,
0.5369,
-1.8788
],
[
7.4993,
0.0316,
-0.7767
],
[
5.5635,
-0.0999,
-2.4751
],
[
6.7999,
-0.7753,
-1.8839
],
[
8.5386,
0.8442,
-1.5593
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.158399999999999,
0,
0
],
[
0,
3.5652,
0
],
[
0,
0,
4.7834
]
] | {
"object": {
"SMILES": "C=CCOC[C@@H]1C[C@@H](S)C(=O)O1",
"gap": 6.51440558097
},
"node": null
} |
[
[
2.6738,
-1.3405,
-0.8698
],
[
2.1289,
-1.2548,
-2.0874
],
[
3.2294,
1.0503,
3.493
],
[
3.0734,
3.6536,
2.024
],
[
4.4545,
1.7557,
4.1098
],
[
4.3471,
3.8886,
2.8649
],
[
3.2365,
-0.0769,
1.2775
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.6366000000000005,
0,
0
],
[
0,
7.2495,
0
],
[
0,
0,
9.159400000000002
]
] | {
"object": {
"SMILES": "O=C1C=C[C@@H]2C=C3CCNCCC3=CC2=N1",
"gap": 4.02184271039
},
"node": null
} |
[
[
0.9011,
-1.5511,
0.5372
],
[
1.0034,
1.4408,
0.5031
],
[
2.1951,
-1.3558,
-0.2787
],
[
2.2588,
1.1138,
-0.3356
],
[
-1.3958,
-1.3759,
-0.3977
],
[
-1.3604,
1.4501,
-0.2591
],
[
-4.878,
-0.6344,
-0.7352
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.767100000000001,
0,
0
],
[
0,
5.1445,
0
],
[
0,
0,
3.657
]
] | {
"object": {
"SMILES": "O=C1C=N[C@@H]2C=C3CCNCCC3=CC2=N1",
"gap": 3.65721015072
},
"node": null
} |
[
[
1.738,
0.5129,
0.8118
],
[
-2.1226,
2.4518,
-3.1663
],
[
-0.8031,
2.0554,
-3.3687
],
[
4.2017,
-0.6398,
-1.6475
],
[
4.3015,
0.4064,
-2.7788
],
[
-3.1469,
1.6072,
-3.598
],
[
1.6683,
-0.8188,
-1.9865
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4648,
0,
0
],
[
0,
5.2108,
0
],
[
0,
0,
7.1972000000000005
]
] | {
"object": {
"SMILES": "CO[C@@H]1CC[C@@H]2NN[C@H](c3cccnc3)[C@H]2C1",
"gap": 4.843626538900001
},
"node": null
} |
[
[
3.504,
-2.0426,
-1.1839
],
[
1.6239,
-0.3297,
-1.0562
],
[
2.5794,
-1.3296,
1.0514
],
[
7.5216,
4.6655,
-0.9511
],
[
4.8669,
3.9252,
-0.8181
],
[
7.1425,
3.2558,
-1.3257
],
[
7.0875,
3.7076,
0.1318
],
[... | [
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
] | [
[
7.741699999999999,
0,
0
],
[
0,
8.4026,
0
],
[
0,
0,
4.302300000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)N1O[C@@H]2C[C@H]1[C@H]1C[C@H]12",
"gap": 6.892643833165001
},
"node": null
} |
[
[
0.346,
-0.0442,
-1.1023
],
[
4.9098,
-1.6036,
2.3485
],
[
5.46,
4.7695,
-1.4712
],
[
1.8266,
-0.2227,
-0.933
],
[
4.182,
-1.4277,
1.0052
],
[
5.083,
3.6648,
-2.4477
],
[
2.6915,
0.7754,
-0.6989
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.473,
0,
0
],
[
0,
8.0108,
0
],
[
0,
0,
6.1864
]
] | {
"object": {
"SMILES": "C/C=C/C(=C\\CC)C(=O)OCC",
"gap": 5.15383632847
},
"node": null
} |
[
[
6.9128,
3.7909,
2.4149
],
[
2.4001,
-4.0447,
0.1482
],
[
4.4396,
-4.9645,
2.9585
],
[
8.21,
3.2953,
1.7712
],
[
8.4231,
1.8021,
1.775
],
[
7.6086,
0.8738,
2.2845
],
[
7.8667,
-0.609,
2.2592
],
[
6.7... | [
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,
1,
1
] | [
[
7.4235999999999995,
0,
0
],
[
0,
10.6266,
0
],
[
0,
0,
5.0759
]
] | {
"object": {
"SMILES": "CC/C=C/CC[C@H](O)[C@H](O)C(OC)OC",
"gap": 7.328025993965
},
"node": null
} |
[
[
1.3308,
-0.5782,
0.8618
],
[
7.3816,
0.6078,
1.2371
],
[
6.7197,
-2.9824,
3.0475
],
[
3.8765,
-2.3631,
-0.5111
],
[
3.1778,
-1.0026,
-0.7457
],
[
5.1514,
-2.3343,
0.35
],
[
5.3186,
2.1143,
0.8671
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3284,
0,
0
],
[
0,
6.605700000000001,
0
],
[
0,
0,
6.3162
]
] | {
"object": {
"SMILES": "C=C1CCC[C@H]2C(=C)C(=O)O[C@@]23[C@H](C)CC[C@@H]13",
"gap": 5.679016059935
},
"node": null
} |
[
[
1.0989,
-0.1975,
0.1573
],
[
3.0921,
-1.5602,
-0.5769
],
[
2.6145,
0.8141,
-2.4681
],
[
2.2315,
5.8191,
2.6422
],
[
1.5334,
6.0519,
1.4081
],
[
2.8412,
4.6014,
2.5512
],
[
1.74,
4.9674,
0.6041
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.1942,
0,
0
],
[
0,
9.2451,
0
],
[
0,
0,
6.585699999999999
]
] | {
"object": {
"SMILES": "CC(C)[C@](C)(C#N)CC(=O)n1cccc1",
"gap": 5.080365588835001
},
"node": null
} |
[
[
3.0605,
-1.7877,
-1.2125
],
[
4.7161,
-0.8219,
0.439
],
[
0.9311,
0.024,
0.4711
],
[
4.7473,
5.3169,
-0.246
],
[
3.5564,
6.0412,
-0.5866
],
[
4.4058,
3.9996,
-0.1135
],
[
2.5282,
5.1422,
-0.6411
],
[
... | [
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
] | [
[
5.4071,
0,
0
],
[
0,
9.8554,
0
],
[
0,
0,
3.5533
]
] | {
"object": {
"SMILES": "C/C(=C\\C(=O)n1cccc1)C(C)C",
"gap": 4.39191754707
},
"node": null
} |
[
[
0.9346,
0.0364,
-0.7366
],
[
2.9813,
0.3731,
-2.173
],
[
2.5523,
2.7465,
-0.2644
],
[
1.4178,
-0.7244,
6.4494
],
[
1.0685,
0.4531,
5.7857
],
[
2.2046,
-1.6831,
5.8041
],
[
1.5039,
0.6739,
4.4795
],
[
... | [
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
] | [
[
5.1841,
0,
0
],
[
0,
6.1167,
0
],
[
0,
0,
10.224699999999999
]
] | {
"object": {
"SMILES": "CC(C)[C@](C)(C#N)CC(=O)c1ccccc1",
"gap": 5.2245859296
},
"node": null
} |
[
[
1.1673,
0.8782,
0.0452
],
[
2.546,
-0.1727,
1.9032
],
[
1.5226,
-2.1414,
-0.4051
],
[
8.0887,
-2.9614,
-3.568
],
[
7.0014,
-3.6162,
-4.154
],
[
7.8847,
-2.1198,
-2.4735
],
[
5.7192,
-3.4274,
-3.6473
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8107,
0,
0
],
[
0,
6.0899,
0
],
[
0,
0,
7.4831
]
] | {
"object": {
"SMILES": "C/C(=C\\C(=O)c1ccccc1)C(C)C",
"gap": 4.786482630295
},
"node": null
} |
[
[
1.909,
0.168,
-1.0397
],
[
5.0345,
-3.9532,
-2.3164
],
[
2.9127,
-2.8819,
-3.123
],
[
3.7508,
-2.493,
2.7693
],
[
2.6368,
0.399,
1.3965
],
[
1.4353,
-0.3718,
1.9884
],
[
4.4737,
-1.5752,
-1.5295
],
[
... | [
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
] | [
[
6.4543,
0,
0
],
[
0,
6.4089,
0
],
[
0,
0,
7.8002
]
] | {
"object": {
"SMILES": "C[C@H]1CC[C@@H](CO)[C@@](C)(O)C2=CC(C)(C)C[C@H]21",
"gap": 6.87359586363
},
"node": null
} |
[
[
6.1494,
0.1945,
-6.0723
],
[
10.6982,
-3.557,
-2.7534
],
[
9.321,
-3.3674,
-4.8878
],
[
8.1771,
-7.1011,
-0.4069
],
[
5.5096,
-1.08,
-5.5129
],
[
5.7879,
-1.2913,
-4.0188
],
[
5.1294,
-2.5571,
-3.4528
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.2349,
0,
0
],
[
0,
9.1656,
0
],
[
0,
0,
7.6979999999999995
]
] | {
"object": {
"SMILES": "CCCCCCC1=C(C(C)C)C(=O)C[C@@H](C)C1",
"gap": 5.047711926775
},
"node": null
} |
[
[
2.59,
-3.553,
-4.1676
],
[
7.162,
1.6125,
-3.8354
],
[
6.871,
-0.4231,
0.3995
],
[
8.4515,
-1.4898,
-1.7698
],
[
5.1058,
-3.3286,
-3.889
],
[
6.3112,
-2.3839,
-3.7447
],
[
4.5881,
0.5692,
-1.9606
],
[
... | [
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
] | [
[
7.6199,
0,
0
],
[
0,
6.6363,
0
],
[
0,
0,
6.2607
]
] | {
"object": {
"SMILES": "C[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@]2(C)[C@@H](C)O)C1",
"gap": 6.9116918027
},
"node": null
} |
[
[
2.6287,
-3.3337,
-4.0212
],
[
8.5623,
-1.1909,
-1.505
],
[
5.15,
-3.1248,
-3.7751
],
[
4.9164,
0.5664,
-1.5671
],
[
6.3629,
-2.1859,
-3.6648
],
[
5.9059,
1.4919,
-1.715
],
[
3.6396,
-1.3372,
-2.818
],
[... | [
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
] | [
[
7.7536,
0,
0
],
[
0,
5.8415,
0
],
[
0,
0,
4.9188
]
] | {
"object": {
"SMILES": "C[C@@H]1CC[C@@H]2[C@H]([CH][CH]C(=O)[C@]2(C)C=O)C1",
"gap": 4.699406198135001
},
"node": null
} |
[
[
3.8255,
-2.2623,
2.1654
],
[
2.9977,
-1.5,
1.4481
],
[
3.924,
-5.7781,
-2.0511
],
[
3.2171,
-1.0948,
0.0019
],
[
3.1226,
-4.4703,
-2.0891
],
[
2.7286,
-2.1892,
-0.9865
],
[
3.5329,
-3.5004,
-0.9546
],
[... | [
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
] | [
[
4.2545,
0,
0
],
[
0,
7.0526,
0
],
[
0,
0,
6.3503
]
] | {
"object": {
"SMILES": "C=C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO",
"gap": 6.484473057414999
},
"node": null
} |
[
[
-0.526,
-1.0791,
-3.0031
],
[
0.3649,
-0.239,
-3.673
],
[
-1.2107,
-0.618,
-1.8738
],
[
1.9487,
6.0747,
-2.4506
],
[
0.5884,
1.0563,
-3.2068
],
[
-1.0041,
0.6788,
-1.4164
],
[
1.0805,
5.1589,
-1.9694
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7593,
0,
0
],
[
0,
10.661,
0
],
[
0,
0,
4.007300000000001
]
] | {
"object": {
"SMILES": "N#C/C=C/C(=C\\C#N)C(=O)c1ccccc1",
"gap": 4.08715003451
},
"node": null
} |
[
[
1.1626,
0.1805,
-0.111
],
[
-0.2899,
-0.0073,
-0.031
],
[
2.3708,
0.2326,
-0.138
],
[
-0.6328,
-1.1529,
0.8935
],
[
3.8335,
0.1749,
-0.1379
],
[
-1.5576,
-1.0915,
1.8685
],
[
4.3473,
-1.2079,
0.3255
],
... | [
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
] | [
[
9.276,
0,
0
],
[
0,
6.3269,
0
],
[
0,
0,
6.6109
]
] | {
"object": {
"SMILES": "O=C/C=C/C=C/CC#CCCCCC(=O)O",
"gap": 4.598724073450001
},
"node": null
} |
[
[
1.2726,
0.301,
-0.4896
],
[
0.4897,
1.0183,
0.521
],
[
2.6877,
-0.0769,
0.0108
],
[
-0.1092,
1.5856,
1.4068
],
[
2.6442,
-0.8898,
1.3075
],
[
-0.8333,
2.2378,
2.4972
],
[
4.0171,
-1.1815,
1.9162
],
[
... | [
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
] | [
[
7.7112,
0,
0
],
[
0,
5.3421,
0
],
[
0,
0,
8.215
]
] | {
"object": {
"SMILES": "O=C(O)CCCCC#CC[C@H]1C=CC(=O)O1",
"gap": 5.983783572495
},
"node": null
} |
[
[
4.0684,
0.8734,
-0.3191
],
[
-0.4716,
1.3432,
5.4541
],
[
-1.548,
-1.4106,
2.1649
],
[
0.4432,
2.0587,
4.4334
],
[
-0.4194,
-0.7235,
1.9923
],
[
-1.4219,
0.3167,
4.8103
],
[
-2.6298,
-0.5715,
2.7953
],
... | [
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
] | [
[
9.558,
0,
0
],
[
0,
5.4665,
0
],
[
0,
0,
7.2629
]
] | {
"object": {
"SMILES": "COC(=O)/C=C1/CCC[C@]2(CO)CC=C[C@H]12",
"gap": 5.276287561195
},
"node": null
} |
[
[
4.6316,
0.5624,
2.5885
],
[
-0.5193,
-3.5237,
0.0465
],
[
0.7638,
-3.3836,
0.9037
],
[
0.0037,
0.9939,
1.2788
],
[
-0.9182,
-2.196,
-0.6345
],
[
-0.3837,
0.2814,
-0.034
],
[
-2.6974,
-0.7436,
0.3883
],
... | [
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
] | [
[
9.0645,
0,
0
],
[
0,
5.9274000000000004,
0
],
[
0,
0,
4.6691
]
] | {
"object": {
"SMILES": "COC(=O)C1=C2CCC[C@]3(CO)CC[C@H]1[C@H]23",
"gap": 5.567449381229999
},
"node": null
} |
[
[
0.7889,
-0.3088,
-0.2926
],
[
2.7157,
1.3233,
-0.33
],
[
2.2301,
2.182,
4.2455
],
[
3.0438,
-2.4509,
2.9795
],
[
2.56,
-2.1178,
1.5587
],
[
2.4259,
-1.488,
4.0054
],
[
2.7943,
-0.6321,
1.2662
],
[
2... | [
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
] | [
[
3.8976999999999995,
0,
0
],
[
0,
6.1998,
0
],
[
0,
0,
7.004
]
] | {
"object": {
"SMILES": "CO[C@H]1CCC[C@@H](C(C)(C)O)O1",
"gap": 8.65866272291
},
"node": null
} |
[
[
6.1319,
-3.8759,
1.5994
],
[
3.6884,
-4.4355,
1.8802
],
[
4.8951,
-0.4243,
-1.0007
],
[
5.8252,
1.9794,
-5.1275
],
[
5.382,
-1.7729,
-0.4563
],
[
5.9735,
0.3077,
-1.8086
],
[
4.7189,
1.1231,
-4.5109
],
... | [
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,
1,
1
] | [
[
5.0573,
0,
0
],
[
0,
8.6278,
0
],
[
0,
0,
8.9027
]
] | {
"object": {
"SMILES": "CC(C)(O)[C@H](O)CCCC1OCCCO1",
"gap": 8.177021207525
},
"node": null
} |
[
[
0.2634,
1.466,
-0.6637
],
[
1.6209,
1.9337,
-0.2087
],
[
-0.9028,
1.825,
-0.1169
],
[
2.3918,
0.9614,
0.717
],
[
-2.2423,
1.3024,
-0.5677
],
[
2.6911,
-0.4585,
0.1764
],
[
-2.9045,
0.3401,
0.4592
],
[
... | [
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
] | [
[
7.5121,
0,
0
],
[
0,
6.4969,
0
],
[
0,
0,
3.5888999999999998
]
] | {
"object": {
"SMILES": "O=C1CC/C=C/CCCCC(=O)CC1",
"gap": 5.798746154155
},
"node": null
} |
[
[
-0.8327,
1.8734,
0.2049
],
[
0.3904,
1.7144,
-0.3117
],
[
-2.1067,
1.5266,
-0.5243
],
[
1.7014,
1.9808,
0.3839
],
[
-0.122,
-1.7317,
0.3262
],
[
1.006,
-2.2063,
-0.6068
],
[
-3.0228,
0.5214,
0.2133
],
[... | [
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
] | [
[
7.306699999999999,
0,
0
],
[
0,
5.9033,
0
],
[
0,
0,
3.2640000000000002
]
] | {
"object": {
"SMILES": "O=C1CC/C=C/CCC(=O)CCCC1",
"gap": 5.842284370234999
},
"node": null
} |
[
[
7.661,
3.8201,
5.8922
],
[
7.7216,
2.6454,
5.2646
],
[
8.9132,
2.1294,
4.5039
],
[
8.6655,
1.8391,
3.0387
],
[
7.5955,
2.2101,
2.3299
],
[
7.376,
1.9088,
0.8716
],
[
7.2579,
3.1786,
-0.011
],
[
8.53... | [
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
] | [
[
5.7251,
0,
0
],
[
0,
6.2884,
0
],
[
0,
0,
9.6092
]
] | {
"object": {
"SMILES": "C=CC/C=C/CC/C=C/CCC=O",
"gap": 5.8776591708
},
"node": null
} |
[
[
3.6364,
1.4123,
-3.1118
],
[
2.8333,
2.1446,
-0.1191
],
[
6.8267,
-1.1873,
-1.0177
],
[
7.353,
-0.9889,
0.4104
],
[
5.4176,
-1.804,
-1.0664
],
[
8.9497,
0.9172,
-0.059
],
[
8.8148,
-0.492,
0.5142
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.356,
0,
0
],
[
0,
5.5342,
0
],
[
0,
0,
6.6219
]
] | {
"object": {
"SMILES": "C/N=C(\\NC)NCCC[C@H](N)C=O",
"gap": 5.085807865844999
},
"node": null
} |
[
[
2.2553,
1.0073,
2.3075
],
[
3.5146,
2.6287,
0.8233
],
[
6.5281,
-4.3952,
1.4884
],
[
6.9423,
-3.2611,
2.1879
],
[
6.0855,
-4.2714,
0.1688
],
[
6.908,
-2.0088,
1.5713
],
[
6.0485,
-3.0202,
-0.4448
],
[
... | [
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
] | [
[
5.9178,
0,
0
],
[
0,
8.6781,
0
],
[
0,
0,
5.4726
]
] | {
"object": {
"SMILES": "CC(C)CC(=O)[C@H](O)c1ccccc1",
"gap": 5.597381904785
},
"node": null
} |
[
[
1.0825,
0.6012,
0.1933
],
[
2.9051,
2.0459,
1.1415
],
[
3.0976,
-0.4833,
1.2228
],
[
5.5492,
1.2452,
-0.642
],
[
1.985,
-1.6141,
-5.4425
],
[
3.3429,
-1.8825,
-5.2696
],
[
1.4103,
-0.5199,
-4.7926
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1621999999999995,
0,
0
],
[
0,
5.6211,
0
],
[
0,
0,
8.2838
]
] | {
"object": {
"SMILES": "CC(C)(C)O[C@@](C)(C#N)[C@H](O)c1ccccc1",
"gap": 6.49807874994
},
"node": null
} |
[
[
6.669,
2.3274,
-7.6167
],
[
10.7617,
1.6852,
1.1244
],
[
6.9128,
1.2803,
-6.8304
],
[
10.9244,
0.4713,
0.2207
],
[
6.8163,
0.0082,
-2.2419
],
[
8.1038,
0.3515,
-2.1362
],
[
5.9951,
0.8115,
-5.7411
],
[
... | [
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
] | [
[
6.8336,
0,
0
],
[
0,
3.7946,
0
],
[
0,
0,
10.3913
]
] | {
"object": {
"SMILES": "C=CCOC/C=C/C(=O)OCC",
"gap": 6.119840497745
},
"node": null
} |
[
[
0.5085,
1.3185,
-0.2916
],
[
-1.7119,
1.1815,
0.9676
],
[
1.164,
-1.4416,
0.7651
],
[
-1.0113,
-1.3293,
-0.5694
],
[
1.8057,
0.6341,
-0.6623
],
[
-2.6862,
0.5844,
-0.0232
],
[
2.1256,
-0.7212,
-0.1681
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5242,
0,
0
],
[
0,
4.8633,
0
],
[
0,
0,
3.6633
]
] | {
"object": {
"SMILES": "O[C@]12C[C@@H]3O[C@@H]3C[C@@]1(F)C[C@H]1O[C@H]1C2",
"gap": 8.579749706265
},
"node": null
} |
[
[
2.0881,
-2.0909,
-3.5147
],
[
6.4074,
-2.0078,
-3.7231
],
[
3.5931,
-2.2911,
-3.5694
],
[
4.1424,
5.0428,
-3.4624
],
[
4.0362,
4.3508,
-4.6673
],
[
5.1329,
4.6704,
-2.5572
],
[
4.9374,
3.3113,
-4.9111
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.9982999999999995,
0,
0
],
[
0,
8.9455,
0
],
[
0,
0,
5.2936000000000005
]
] | {
"object": {
"SMILES": "CCO/C(C)=C/C(=O)/C=C(/O)c1ccccn1",
"gap": 4.26130289883
},
"node": null
} |
[
[
4.9774,
-0.7688,
3.4212
],
[
5.4347,
1.7384,
3.45
],
[
7.3188,
0.1029,
3.0693
],
[
1.4183,
4.1181,
-2.9872
],
[
1.8408,
3.8104,
-1.6929
],
[
1.4155,
3.121,
-3.9663
],
[
2.2716,
2.5231,
-1.3742
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8492,
0,
0
],
[
0,
6.8323,
0
],
[
0,
0,
9.497900000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)CN([O])[CH]c1ccccc1",
"gap": 4.264024037335
},
"node": null
} |
[
[
-1.2911,
1.4678,
-0.1449
],
[
1.2706,
1.4869,
-0.1843
],
[
-1.2621,
-1.4738,
0.1542
],
[
1.2992,
-1.4494,
0.167
],
[
-2.5587,
0.7082,
0.2874
],
[
2.5556,
0.7659,
0.27
],
[
-2.5538,
-0.7407,
-0.2483
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.286,
0,
0
],
[
0,
4.9796,
0
],
[
0,
0,
4.2028
]
] | {
"object": {
"SMILES": "O[C@@H]1C[C@@]2(O)C[C@H](O)[C@@H](O)C[C@]2(F)C[C@@H]1O",
"gap": 7.586534151940001
},
"node": null
} |
[
[
-1.5435,
-0.1898,
0.6788
],
[
-0.7801,
-1.3863,
0.5931
],
[
-0.4775,
-6.7309,
0.4242
],
[
-0.0351,
-6.5239,
1.8349
],
[
-0.72,
0.8185,
0.26
],
[
1.668,
-1.7382,
-0.1764
],
[
0.9966,
-6.48,
0.7159
],
[
... | [
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
] | [
[
6.7859,
0,
0
],
[
0,
9.6156,
0
],
[
0,
0,
3.3133
]
] | {
"object": {
"SMILES": "O=C1NC(C2CC2)=N/C1=C\\c1ccco1",
"gap": 3.4041442697550006
},
"node": null
} |
[
[
0.8296,
0.27,
3.4836
],
[
2.2952,
-0.0501,
3.5099
],
[
3.1992,
0.4095,
2.642
],
[
8.8945,
0.0265,
2.6607
],
[
7.5,
0.0012,
2.6851
],
[
4.6498,
0.0424,
2.6747
],
[
8.852,
2.4396,
2.83
],
[
6.681,
... | [
6,
6,
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
] | [
[
11.092500000000001,
0,
0
],
[
0,
7.5935,
0
],
[
0,
0,
2.6817
]
] | {
"object": {
"SMILES": "C/C=C/COc1ccc(Cl)cc1/C=N/O",
"gap": 4.590560657935001
},
"node": null
} |
[
[
0.9461,
-0.3842,
0.6323
],
[
3.1776,
0.6815,
1.247
],
[
2.9239,
1.4078,
-3.8591
],
[
2.4786,
1.5565,
-5.3191
],
[
2.8876,
-0.0428,
-3.3601
],
[
2.5176,
3.009,
-5.8225
],
[
3.2529,
-1.6145,
-1.3377
],
[
... | [
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
] | [
[
3.9286999999999996,
0,
0
],
[
0,
5.8294,
0
],
[
0,
0,
10.0341
]
] | {
"object": {
"SMILES": "CC1(C)OC[C@@H](CCCCN)O1",
"gap": 8.41920253447
},
"node": null
} |
[
[
2.1513,
1.8488,
-1.8727
],
[
8.1706,
-6.6715,
-1.5814
],
[
11.131,
2.2876,
-3.0111
],
[
2.9225,
0.9582,
-0.8934
],
[
8.1423,
-5.6108,
-2.6721
],
[
3.5756,
-0.2537,
-1.5698
],
[
4.3569,
-1.1447,
-0.5791
],... | [
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,
1,
1
] | [
[
10.5726,
0,
0
],
[
0,
10.5418,
0
],
[
0,
0,
3.8627
]
] | {
"object": {
"SMILES": "CCCC/C=C(\\C=C\\CCOC)C(=O)OCC",
"gap": 5.186489990529999
},
"node": null
} |
[
[
2.1252,
1.3981,
1.4244
],
[
2.0249,
-0.6931,
-0.0233
],
[
7.4502,
2.5362,
-0.4302
],
[
6.7257,
0.9065,
-2.2013
],
[
7.2214,
3.2854,
-2.8215
],
[
4.2436,
6.8148,
-0.3879
],
[
4.1474,
6.4121,
-1.7204
],
[... | [
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
] | [
[
7.3287,
0,
0
],
[
0,
9.2085,
0
],
[
0,
0,
6.073
]
] | {
"object": {
"SMILES": "CC(C)C(=O)O[C@@H](c1ccccc1)C(C)(C)C",
"gap": 6.500799888445
},
"node": null
} |
[
[
5.0138,
0.7265,
-0.2731
],
[
7.4878,
1.34,
-0.3317
],
[
8.0612,
-3.082,
-4.7351
],
[
4.2526,
-1.8162,
-4.3515
],
[
8.1132,
-0.251,
-7.291
],
[
7.027,
0.5293,
-6.895
],
[
8.4212,
-1.4135,
-6.5864
],
[
... | [
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
] | [
[
5.6277,
0,
0
],
[
0,
6.0699000000000005,
0
],
[
0,
0,
8.5364
]
] | {
"object": {
"SMILES": "Cc1ccccc1[C@H](C)OC(=O)C(C)C",
"gap": 6.3130413316
},
"node": null
} |
[
[
1.0038,
0.1653,
0.3469
],
[
0.8509,
1.4942,
-0.423
],
[
2.42,
-0.3391,
0.3844
],
[
1.1774,
1.3724,
-1.9158
],
[
2.8288,
-1.5297,
-0.0662
],
[
1.0212,
2.6999,
-2.6895
],
[
4.2403,
-2.0004,
0.0111
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.144,
0,
0
],
[
0,
7.5531,
0
],
[
0,
0,
5.1333
]
] | {
"object": {
"SMILES": "N#CCCCC/C=C/CCl",
"gap": 6.702164137815
},
"node": null
} |
[
[
5.1633,
-2.0488,
-0.0039
],
[
3.0268,
-1.0102,
0.9607
],
[
0.6188,
-1.0433,
3.1213
],
[
-0.1517,
-3.7477,
3.642
],
[
2.5673,
-3.5152,
1.2594
],
[
4.1955,
-0.9457,
0.2857
],
[
2.3686,
-2.1655,
1.518
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.9658999999999995,
0,
0
],
[
0,
6.6264,
0
],
[
0,
0,
6.0887
]
] | {
"object": {
"SMILES": "C/C(=C\\c1c[nH]c2cc(F)c(F)cc12)[N+](=O)[O-]",
"gap": 3.812315045505
},
"node": null
} |
[
[
3.0886,
-0.5775,
-2.121
],
[
3.3604,
6.2746,
-1.2487
],
[
3.5199,
4.9126,
-1.0297
],
[
3.4035,
1.6725,
-0.9334
],
[
1.6138,
5.8724,
-2.9201
],
[
1.6442,
2.2583,
-2.7041
],
[
3.5883,
0.3391,
-1.0495
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4826,
0,
0
],
[
0,
9.9987,
0
],
[
0,
0,
4.8165
]
] | {
"object": {
"SMILES": "C/C(=C\\c1c[nH]c2cc(Cl)ccc12)[N+](=O)[O-]",
"gap": 3.76061341391
},
"node": null
} |
[
[
1.1158,
-0.6441,
-1.0162
],
[
3.0612,
6.4279,
-1.6209
],
[
2.1023,
5.7915,
-2.3985
],
[
2.8723,
1.1883,
-0.6731
],
[
3.6922,
4.3162,
-0.5417
],
[
1.2971,
2.2604,
-2.3888
],
[
2.3992,
-0.0672,
-0.508
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.4075,
0,
0
],
[
0,
9.652,
0
],
[
0,
0,
4.3595999999999995
]
] | {
"object": {
"SMILES": "C/C(=C\\c1c[nH]c2ccc(F)cc12)[N+](=O)[O-]",
"gap": 3.795988214475
},
"node": null
} |
[
[
3.4355,
0.9886,
-1.0921
],
[
-2.2928,
1.8653,
1.7659
],
[
-1.4241,
2.6086,
2.5686
],
[
-1.8055,
0.7707,
1.0494
],
[
-0.0775,
2.2656,
2.6421
],
[
-0.4577,
0.4229,
1.1168
],
[
1.8549,
0.874,
2.0736
],
[
... | [
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
] | [
[
7.7983,
0,
0
],
[
0,
5.4282,
0
],
[
0,
0,
5.4198
]
] | {
"object": {
"SMILES": "C[C@@H](C(=O)O)N([O])[CH]c1ccccc1",
"gap": 4.34837933099
},
"node": null
} |
[
[
2.4841,
1.2081,
2.6802
],
[
1.6227,
1.5247,
0.3041
],
[
2.9056,
3.3697,
1.4517
],
[
7.2026,
1.4535,
4.6358
],
[
6.2952,
0.3942,
4.5897
],
[
7.9278,
1.7897,
3.4905
],
[
6.113,
-0.3218,
3.4045
],
[
7.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.968799999999999,
0,
0
],
[
0,
5.5548,
0
],
[
0,
0,
8.545200000000001
]
] | {
"object": {
"SMILES": "CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO",
"gap": 6.465425087880001
},
"node": null
} |
[
[
1.3206,
-0.8293,
0.3861
],
[
4.1629,
4.7169,
-2.8009
],
[
2.4384,
0.0016,
-4.6131
],
[
0.4083,
0.8559,
-3.3425
],
[
4.409,
-0.2616,
-1.3411
],
[
2.4078,
-0.096,
0.1549
],
[
3.9091,
2.7123,
-1.169
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4074,
0,
0
],
[
0,
7.0725,
0
],
[
0,
0,
6.821400000000001
]
] | {
"object": {
"SMILES": "C=C[C@@]1(C)OC(C)(C)O[C@@H]1CC(C)=O",
"gap": 6.223243760935
},
"node": null
} |
[
[
2.7338,
-0.502,
-1.4573
],
[
6.0613,
2.2718,
1.1052
],
[
5.4417,
1.7821,
-1.3008
],
[
2.4712,
0.0069,
1.9187
],
[
2.199,
0.291,
-0.5313
],
[
2.6222,
2.9366,
2.2467
],
[
2.5661,
4.4516,
2.2376
],
[
2... | [
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
] | [
[
5.7067,
0,
0
],
[
0,
6.1404000000000005,
0
],
[
0,
0,
5.1251999999999995
]
] | {
"object": {
"SMILES": "C=C[C@@]1(C)OC(C)(C)O[C@@H]1CC=O",
"gap": 6.043648619605
},
"node": null
} |
[
[
0.7732,
1.3869,
1.5592
],
[
-0.5948,
-2.7687,
-0.3938
],
[
1.4757,
-3.7223,
0.7448
],
[
-0.5565,
-3.1038,
2.1073
],
[
4.7619,
0.8595,
0.541
],
[
3.8585,
1.5236,
-0.3152
],
[
1.9289,
0.62,
0.9198
],
[
... | [
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
] | [
[
6.9401,
0,
0
],
[
0,
7.0854,
0
],
[
0,
0,
4.2911
]
] | {
"object": {
"SMILES": "C[C@@H](C(=O)OC(C)(C)C)N([O])[CH]C#N",
"gap": 4.617772042985001
},
"node": null
} |
[
[
0.9821,
0.0902,
0.3339
],
[
3.4544,
0.3692,
-4.4423
],
[
1.0981,
-0.4972,
-4.6939
],
[
1.4707,
1.8886,
-3.9663
],
[
5.6734,
-0.2651,
1.5313
],
[
4.7174,
-0.4923,
0.4369
],
[
2.3727,
-0.268,
-0.2144
],
[... | [
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
] | [
[
6.3598,
0,
0
],
[
0,
4.1483,
0
],
[
0,
0,
8.1338
]
] | {
"object": {
"SMILES": "C[C@H](NCC#N)C(=O)OC(C)(C)C",
"gap": 6.6912795837950005
},
"node": null
} |
[
[
0.8706,
-0.0279,
-0.0614
],
[
2.8466,
-0.0475,
1.4391
],
[
2.7439,
2.5765,
-0.4514
],
[
2.5888,
-0.77,
-2.3512
],
[
2.6021,
0.7875,
-2.3339
],
[
3.0577,
-1.1383,
-0.9091
],
[
4.5158,
-0.7297,
-0.8448
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6581,
0,
0
],
[
0,
5.4803999999999995,
0
],
[
0,
0,
5.0849
]
] | {
"object": {
"SMILES": "CC1(C)[C@H]2CC[C@]1(C)C([S]=O)=C2[S]=O",
"gap": 2.8980125078250003
},
"node": null
} |
[
[
-1.5431,
0.6664,
-0.6537
],
[
-1.2296,
0.3223,
0.6625
],
[
-0.5214,
0.8385,
-1.5903
],
[
0.1018,
0.1508,
1.0432
],
[
0.8089,
0.6699,
-1.2083
],
[
3.3004,
-4.6276,
1.491
],
[
2.5732,
0.1398,
0.5112
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5442,
0,
0
],
[
0,
6.7044999999999995,
0
],
[
0,
0,
6.3292
]
] | {
"object": {
"SMILES": "[N][N][CH]C(=O)C(=O)OCc1ccccc1",
"gap": 4.710290752155
},
"node": null
} |
[
[
-1.4457,
0.7166,
-0.2899
],
[
-0.1481,
1.4443,
-0.6808
],
[
-1.3568,
-0.8145,
-0.2109
],
[
0.9548,
1.3169,
0.3861
],
[
-0.1893,
-1.378,
0.6136
],
[
1.8316,
0.0575,
0.3055
],
[
1.9708,
-2.3448,
-0.0816
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7736,
0,
0
],
[
0,
6.1526,
0
],
[
0,
0,
4.068
]
] | {
"object": {
"SMILES": "OC1=NSN[C@H]1N1CCCCCC1",
"gap": 5.175605436510001
},
"node": null
} |
[
[
0.9817,
-2.1127,
-0.0537
],
[
2.5766,
-2.8978,
-1.8505
],
[
5.7667,
0.4694,
1.0711
],
[
6.2207,
-0.9835,
1.2934
],
[
3.1842,
-0.9156,
-0.3452
],
[
6.5275,
0.688,
-1.359
],
[
2.4571,
-2.2726,
-0.4525
],
... | [
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
] | [
[
6.8465,
0,
0
],
[
0,
6.481,
0
],
[
0,
0,
4.9338999999999995
]
] | {
"object": {
"SMILES": "CC(C)C[C@@H]1NCC[C@H]1CO",
"gap": 7.425986980145
},
"node": null
} |
[
[
3.5325,
-1.7402,
-0.6308
],
[
3.0398,
-0.4801,
1.5177
],
[
5.5963,
4.8945,
3.7056
],
[
4.8247,
5.7192,
2.8836
],
[
6.1513,
3.7242,
3.1843
],
[
4.6008,
5.3675,
1.556
],
[
5.9296,
3.3648,
1.8563
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.006399999999999,
0,
0
],
[
0,
9.299199999999999,
0
],
[
0,
0,
7.1773
]
] | {
"object": {
"SMILES": "CC(C)C[C@@H](C(=O)O)N([O])[CH]c1ccccc1",
"gap": 4.334773638465
},
"node": null
} |
[
[
-0.787,
-1.0562,
0.0259
],
[
0.7596,
-1.1198,
-0.0941
],
[
-1.0874,
0.4449,
0.2375
],
[
1.2196,
0.3634,
-0.0975
],
[
-0.1698,
1.5282,
-1.7909
],
[
0.9074,
2.5487,
-2.1803
],
[
-0.1106,
0.457,
-2.8151
],
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.0601,
0,
0
],
[
0,
5.32,
0
],
[
0,
0,
5.1455
]
] | {
"object": {
"SMILES": "OC1=NSN[C@H]1N1CCCC1",
"gap": 5.20825909857
},
"node": null
} |
[
[
1.6563,
-0.1708,
-1.5541
],
[
5.6365,
-0.2057,
-0.1191
],
[
2.5571,
-0.711,
-0.4284
],
[
3.9246,
4.7225,
0.3289
],
[
3.2278,
0.3949,
0.3422
],
[
3.0091,
3.8362,
1.1759
],
[
4.8518,
3.9249,
-0.5908
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4236,
0,
0
],
[
0,
6.786200000000001,
0
],
[
0,
0,
4.6721
]
] | {
"object": {
"SMILES": "CC/C=C(\\C)C1SCCCS1",
"gap": 5.953851048940001
},
"node": null
} |
[
[
-1.0786,
-2.6948,
0.0316
],
[
-0.1707,
-2.9295,
1.0682
],
[
-0.6863,
-1.9367,
-1.0716
],
[
8.0189,
-5.4912,
-0.8069
],
[
1.118,
-2.4029,
1.0025
],
[
0.6086,
-1.4159,
-1.1369
],
[
7.2829,
-4.6676,
-1.8759
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.102699999999999,
0,
0
],
[
0,
7.2875000000000005,
0
],
[
0,
0,
4.7972
]
] | {
"object": {
"SMILES": "c1ccc(COC[C@H]2CCN3CCC[C@H]23)cc1",
"gap": 5.249076176145
},
"node": null
} |
[
[
-1.5835,
-0.064,
-0.1289
],
[
-0.8861,
1.1291,
-0.3305
],
[
0.379,
-0.9939,
0.9396
],
[
1.3496,
4.7523,
-1.0091
],
[
-0.9453,
-1.1274,
0.5114
],
[
0.4368,
1.2943,
0.0814
],
[
1.0547,
0.2051,
0.726
],
[
... | [
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
] | [
[
5.5629,
0,
0
],
[
0,
8.292300000000001,
0
],
[
0,
0,
3.9011000000000005
]
] | {
"object": {
"SMILES": "Oc1ccc([C@H]2NC[C@@H](O)[C@H]2O)c(O)c1",
"gap": 5.83956323173
},
"node": null
} |
[
[
-1.4295,
-0.5353,
0.0356
],
[
-0.3881,
-1.4405,
0.4333
],
[
-0.8432,
0.4144,
-0.7367
],
[
2.0881,
-3.7217,
-0.6674
],
[
2.4961,
-2.9667,
-1.9525
],
[
0.7637,
-0.983,
-0.1275
],
[
2.1953,
-1.4338,
-0.0643
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.4696,
0,
0
],
[
0,
5.916,
0
],
[
0,
0,
4.4300999999999995
]
] | {
"object": {
"SMILES": "O[C@@H]1[C@H](O)CN[C@@H]1c1ccco1",
"gap": 6.20963806841
},
"node": null
} |
[
[
-1.4262,
-0.6227,
-0.2029
],
[
-0.3751,
-1.5049,
0.1864
],
[
-0.8499,
0.4302,
-0.8803
],
[
2.2126,
-3.7544,
-0.6936
],
[
0.8158,
-0.9634,
-0.2684
],
[
2.4408,
-2.9552,
-1.9974
],
[
2.2396,
-1.4372,
-0.1279
... | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.529400000000001,
0,
0
],
[
0,
5.8452,
0
],
[
0,
0,
3.9632
]
] | {
"object": {
"SMILES": "O[C@@H]1[C@H](O)CN[C@@H]1c1ccc[nH]1",
"gap": 6.3674641017
},
"node": null
} |
[
[
2.0974,
-0.9598,
0.0289
],
[
2.288,
0.4286,
0.184
],
[
0.8222,
-1.5026,
-0.0653
],
[
1.2077,
1.3006,
0.2498
],
[
-2.2965,
0.39,
0.0622
],
[
-4.4549,
-3.3633,
-0.295
],
[
-0.292,
-0.6473,
-0.002
],
[
... | [
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
] | [
[
8.808,
0,
0
],
[
0,
7.1301000000000005,
0
],
[
0,
0,
4.2707
]
] | {
"object": {
"SMILES": "O[C@@H]1[C@H](O)CN[C@@H]1c1c[nH]c2ccccc12",
"gap": 5.25179731465
},
"node": null
} |
[
[
1.8717,
-0.6005,
0.8505
],
[
1.022,
0.2602,
1.8006
],
[
1.8563,
-0.1956,
-0.6492
],
[
-0.497,
0.2388,
1.5704
],
[
0.7097,
-0.7604,
-1.4329
],
[
-1.2646,
0.9392,
2.6994
],
[
0.8231,
-1.6007,
-2.4701
],
[... | [
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
] | [
[
7.4792000000000005,
0,
0
],
[
0,
5.1518,
0
],
[
0,
0,
8.772
]
] | {
"object": {
"SMILES": "NC[C@@H](N)CCCCC/C=C/C(=O)O",
"gap": 4.96335663312
},
"node": null
} |
[
[
-0.1324,
0.5277,
0.464
],
[
1.035,
-0.28,
1.0435
],
[
3.7487,
-4.1016,
3.9659
],
[
3.8209,
-3.5766,
2.5184
],
[
4.9511,
-4.9165,
4.3435
],
[
2.5786,
-2.7711,
2.1208
],
[
5.7821,
-4.6442,
5.3587
],
[
... | [
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
] | [
[
8.5471,
0,
0
],
[
0,
7.7038,
0
],
[
0,
0,
7.7259
]
] | {
"object": {
"SMILES": "CC[C@H](O)[C@H](O)CCC/C=C/C(=O)O",
"gap": 6.016437234555
},
"node": null
} |
[
[
-2.0041,
0.3541,
-0.751
],
[
-1.2126,
1.5039,
-0.7948
],
[
-0.3154,
-0.719,
0.6107
],
[
2.4436,
5.1941,
-1.7971
],
[
-1.5505,
-0.7603,
-0.0435
],
[
0.0248,
1.5776,
-0.1546
],
[
1.2028,
5.0557,
-0.9186
],
... | [
6,
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
] | [
[
6.2516,
0,
0
],
[
0,
8.0755,
0
],
[
0,
0,
5.6701
]
] | {
"object": {
"SMILES": "OC[C@H]1N[C@H](c2ccc(O)cc2O)[C@H](O)[C@@H]1O",
"gap": 5.842284370235
},
"node": null
} |
[
[
-1.6746,
-2.2268,
-2.0354
],
[
-0.2585,
-2.4155,
-2.028
],
[
-2.0967,
-1.3417,
-1.0828
],
[
3.4819,
-4.8966,
-0.2422
],
[
2.5971,
-3.8401,
-0.8907
],
[
0.3858,
-1.6715,
-1.0642
],
[
1.852,
-1.6068,
-0.7057
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5569,
0,
0
],
[
0,
4.995,
0
],
[
0,
0,
5.2683
]
] | {
"object": {
"SMILES": "OC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O",
"gap": 5.907591694354999
},
"node": null
} |
[
[
2.8024,
-0.6565,
-1.0119
],
[
6.4801,
2.3425,
0.1834
],
[
5.0492,
2.3603,
0.2894
],
[
6.8714,
1.1048,
0.5863
],
[
0.8805,
-1.5297,
1.3298
],
[
2.4135,
-1.6863,
1.26
],
[
4.6729,
1.1349,
0.7523
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.6087,
0,
0
],
[
0,
5.8956,
0
],
[
0,
0,
5.0339
]
] | {
"object": {
"SMILES": "CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1ccco1",
"gap": 6.168820990835
},
"node": null
} |
[
[
-1.6893,
-1.3096,
-0.2546
],
[
-0.5188,
-2.0101,
0.1932
],
[
-1.2531,
-0.2809,
-1.0248
],
[
3.0594,
-5.0751,
-0.5044
],
[
2.289,
-3.8048,
-0.8365
],
[
0.5534,
-1.3623,
-0.3383
],
[
2.0394,
-1.5428,
-0.2156
... | [
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
] | [
[
6.843,
0,
0
],
[
0,
6.277,
0
],
[
0,
0,
4.8858
]
] | {
"object": {
"SMILES": "OC[C@H]1N[C@H](c2ccco2)[C@H](O)[C@@H]1O",
"gap": 6.23140717645
},
"node": null
} |
[
[
-1.4297,
-0.7899,
-0.1243
],
[
-0.3051,
-1.5681,
0.276
],
[
-0.9667,
0.2024,
-0.9623
],
[
3.0214,
-4.9797,
-0.4074
],
[
0.8154,
-1.0298,
-0.3338
],
[
2.2251,
-3.7109,
-0.6901
],
[
2.2744,
-1.3878,
-0.2393
... | [
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
] | [
[
6.560599999999999,
0,
0
],
[
0,
6.709,
0
],
[
0,
0,
4.6649
]
] | {
"object": {
"SMILES": "OC[C@H]1N[C@H](c2ccc[nH]2)[C@H](O)[C@@H]1O",
"gap": 6.370185240205001
},
"node": null
} |
[
[
4.4289,
0.7359,
-0.6489
],
[
2.4224,
-2.2628,
1.5022
],
[
2.3484,
-6.2547,
0.4655
],
[
2.701,
-3.7654,
1.479
],
[
3.4397,
-1.5997,
0.5559
],
[
1.5694,
-4.6803,
1.9552
],
[
3.0691,
-4.1521,
0.0599
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.5760000000000005,
0,
0
],
[
0,
9.0656,
0
],
[
0,
0,
4.2064
]
] | {
"object": {
"SMILES": "CS[C@H]1C[C@@H]2[C]([N]C=NC2=O)S1",
"gap": 4.2096012672350005
},
"node": null
} |
[
[
1.2821,
3.4007,
-0.1188
],
[
0.6801,
2.9289,
-1.2364
],
[
1.2662,
1.2043,
0.983
],
[
1.592,
2.5152,
0.9939
],
[
0.3284,
1.5261,
-1.3581
],
[
0.5651,
0.6459,
-0.1663
],
[
-0.6127,
-1.0621,
-1.2441
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
4.1371,
0,
0
],
[
0,
7.2337,
0
],
[
0,
0,
6.1417
]
] | {
"object": {
"SMILES": "N[C@H]1[N]c2cc(Br)ccc2[N]C1=O",
"gap": 2.58508157975
},
"node": null
} |
[
[
-1.5042,
0.6211,
0.4987
],
[
-0.4127,
1.141,
1.1013
],
[
-0.3339,
0.3737,
-1.6633
],
[
-1.4426,
0.2207,
-0.8985
],
[
0.8444,
1.286,
0.3779
],
[
0.8603,
0.9559,
-1.0855
],
[
3.1397,
1.7118,
0.2694
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
35,
7,
7,
7,
8,
1,
1,
1,
1,
1,
1
] | [
[
7.831799999999999,
0,
0
],
[
0,
4.0557,
0
],
[
0,
0,
4.8582
]
] | {
"object": {
"SMILES": "N[C@H]1[N]c2ccc(Br)cc2[N]C1=O",
"gap": 2.5878027182550003
},
"node": null
} |
[
[
0.9668,
-0.0907,
-0.0054
],
[
2.3455,
2.5994,
-0.0077
],
[
3.0533,
3.7957,
-0.0077
],
[
3.1416,
-1.127,
-0.0063
],
[
2.3049,
0.0788,
-0.0067
],
[
3.0149,
1.3683,
-0.0071
],
[
4.4409,
3.7623,
-0.0078
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
8,
1,
1,
1,
1,
1
] | [
[
6.2006,
0,
0
],
[
0,
6.9838000000000005,
0
],
[
0,
0,
0.0063
]
] | {
"object": {
"SMILES": "C=C1C=NC(=O)c2c1ccc(F)c2F",
"gap": 4.027284987400001
},
"node": null
} |
[
[
1.4906,
0.9042,
0.688
],
[
4.331,
-2.2807,
6.1686
],
[
4.3925,
-0.937,
5.7966
],
[
3.476,
-3.1539,
5.4979
],
[
3.6014,
-0.4606,
4.753
],
[
0.501,
0.3514,
1.7176
],
[
2.6779,
-2.6781,
4.4574
],
[
2.7... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9925,
0,
0
],
[
0,
6.083,
0
],
[
0,
0,
7.2614
]
] | {
"object": {
"SMILES": "C[C@H](Cl)C(=O)Oc1ccccc1Cl",
"gap": 6.05181203512
},
"node": null
} |
[
[
5.9841,
-3.5897,
-3.2092
],
[
0.7547,
-3.3989,
-3.1737
],
[
0.0281,
-4.5287,
-1.0508
],
[
-0.1014,
-2.0358,
-1.2316
],
[
4.9305,
-0.3925,
-1.2693
],
[
5.694,
-3.2512,
-2.0858
],
[
5.3218,
-2.852,
-0.7288
... | [
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
] | [
[
7.4188,
0,
0
],
[
0,
5.8834,
0
],
[
0,
0,
6.0139000000000005
]
] | {
"object": {
"SMILES": "C#CC[C@](C)(C#N)C[C@H](O)C(C)(C)C",
"gap": 7.78789840131
},
"node": null
} |
[
[
1.0826,
-0.2085,
0.3744
],
[
7.0451,
-4.2565,
2.2224
],
[
6.3239,
-3.4272,
3.0838
],
[
6.8406,
-4.1509,
0.8468
],
[
5.4092,
-2.4986,
2.5927
],
[
5.9288,
-3.232,
0.3294
],
[
4.1798,
1.7347,
-0.6218
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.255,
0,
0
],
[
0,
7.7303,
0
],
[
0,
0,
6.7409
]
] | {
"object": {
"SMILES": "C[C@]12CC[C@@H](O)[C@H]1ON(c1ccccc1)C2=O",
"gap": 5.24635503764
},
"node": null
} |
[
[
6.7297,
2.8793,
-0.9044
],
[
3.9588,
-3.5412,
1.5047
],
[
6.1165,
-2.7665,
2.5455
],
[
3.9128,
-2.2348,
3.6375
],
[
5.4158,
-0.2015,
-2.2539
],
[
6.0771,
1.9849,
-0.1599
],
[
4.6961,
1.4649,
-0.4538
],
... | [
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
] | [
[
5.6015999999999995,
0,
0
],
[
0,
7.7440999999999995,
0
],
[
0,
0,
7.254
]
] | {
"object": {
"SMILES": "C=CC[C@](C)(C#N)C[C@H](O)C(C)(C)C",
"gap": 7.273603223865001
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.