position listlengths 2 53 | node_class listlengths 2 53 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
3.9625,
3.2031,
-1.6696
],
[
3.3425,
2.4434,
-0.5061
],
[
5.7632,
-0.0286,
0.7346
],
[
6.256,
-1.241,
0.4603
],
[
8.6224,
-2.354,
2.6699
],
[
4.7309,
0.5407,
-0.1618
],
[
8.571,
-3.4129,
1.8148
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.6566,
0,
0
],
[
0,
7.325699999999999,
0
],
[
0,
0,
5.9091000000000005
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/N1[N]C=N[N]1",
"gap": 5.129346081924999
},
"node": null
} |
[
[
0.9034,
-1.7407,
0.3468
],
[
2.4013,
-1.6635,
0.283
],
[
3.0926,
-1.1748,
-0.748
],
[
8.5117,
-1.6101,
1.8212
],
[
7.1294,
-1.533,
1.7142
],
[
8.7107,
-1.801,
-0.5845
],
[
5.1509,
-1.9593,
-1.9884
],
[
... | [
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
] | [
[
10.6119,
0,
0
],
[
0,
2.9512,
0
],
[
0,
0,
5.863099999999999
]
] | {
"object": {
"SMILES": "C/C=C/[C@@H]1CC(=O)c2cc(Cl)ccc2O1",
"gap": 4.574233826905
},
"node": null
} |
[
[
0.0007,
2.3432,
2.1893
],
[
1.2731,
1.7239,
1.6028
],
[
2.5424,
2.14,
2.3569
],
[
3.8252,
1.5198,
1.7793
],
[
5.0775,
1.9746,
2.5362
],
[
6.4755,
1.5208,
2.1874
],
[
7.0728,
0.7017,
1.29
],
[
6.5957... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.987400000000001,
0,
0
],
[
0,
4.8078,
0
],
[
0,
0,
4.2973
]
] | {
"object": {
"SMILES": "CCCCC/C=C1/SC(=S)N=C1O",
"gap": 3.1674052198200005
},
"node": null
} |
[
[
0.8065,
-0.0415,
0.0348
],
[
2.3376,
-0.0204,
0.0135
],
[
2.9044,
0.7365,
-1.2133
],
[
4.4075,
0.8637,
-1.2015
],
[
5.3366,
0.0228,
-1.7063
],
[
5.1684,
-1.2709,
-2.4107
],
[
7.386,
-1.1901,
-2.6036
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.500499999999999,
0,
0
],
[
0,
3.6223,
0
],
[
0,
0,
3.9672
]
] | {
"object": {
"SMILES": "CCC/C=C1/SC(=S)N=C1O",
"gap": 3.170126358325
},
"node": null
} |
[
[
-1.6335,
-1.3893,
1.0406
],
[
-1.1971,
-1.7514,
-0.2362
],
[
-0.8187,
-0.5976,
1.8504
],
[
0.0477,
-1.325,
-0.6971
],
[
0.4268,
-0.1702,
1.3855
],
[
2.2365,
-0.0792,
-0.4042
],
[
3.2346,
-1.2029,
-0.3134
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
16,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.9148,
0,
0
],
[
0,
5.139,
0
],
[
0,
0,
7.0892
]
] | {
"object": {
"SMILES": "OC1=NC(=S)S/C1=C/Cc1ccccc1",
"gap": 3.24903937497
},
"node": null
} |
[
[
1.0256,
1.5595,
0.3716
],
[
2.5557,
0.4525,
-2.1504
],
[
2.51,
1.5106,
0.1529
],
[
8.5419,
-1.6558,
-1.0902
],
[
7.1657,
-1.5013,
-0.991
],
[
8.7842,
0.6776,
-1.69
],
[
5.2496,
2.1225,
-1.9911
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.640199999999998,
0,
0
],
[
0,
5.76,
0
],
[
0,
0,
4.2909999999999995
]
] | {
"object": {
"SMILES": "C/C=C(\\C)[C@@H]1CC(=O)c2cc(Cl)ccc2O1",
"gap": 4.555185857370001
},
"node": null
} |
[
[
-1.6944,
0.7492,
1.1814
],
[
-2.2892,
-0.1225,
2.2987
],
[
-0.5431,
0.0126,
0.4813
],
[
-1.1953,
-0.6062,
3.2623
],
[
0.4962,
-0.4679,
1.5044
],
[
-0.2585,
-4.9172,
4.6048
],
[
-0.5263,
-6.2104,
3.8277
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.3353,
0,
0
],
[
0,
9.1258,
0
],
[
0,
0,
5.800800000000001
]
] | {
"object": {
"SMILES": "O[C@H]1[C@@H](ON2CCCCC2)OC[C@@H](O)[C@H]1O",
"gap": 7.562043905395
},
"node": null
} |
[
[
2.5154,
-0.7703,
0.0381
],
[
2.515,
0.6278,
-0.0172
],
[
1.3107,
-1.4866,
0.0542
],
[
1.3155,
1.3425,
-0.0579
],
[
-1.316,
-1.2771,
0.0188
],
[
-3.567,
0.0465,
-0.0597
],
[
0.114,
-0.7854,
0.0142
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.681,
0,
0
],
[
0,
6.795,
0
],
[
0,
0,
1.7567
]
] | {
"object": {
"SMILES": "N=C(N)N/N=C/C1=C(Cl)c2ccccc2C1",
"gap": 3.66265242773
},
"node": null
} |
[
[
3.6765,
1.5197,
-1.036
],
[
6.2471,
-6.1491,
5.7977
],
[
5.0834,
-6.5593,
5.1471
],
[
6.686,
-4.8306,
5.6547
],
[
4.3662,
-5.6566,
4.3585
],
[
5.966,
-3.9334,
4.8662
],
[
4.0473,
-3.359,
3.3187
],
[
... | [
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
] | [
[
6.405399999999999,
0,
0
],
[
0,
10.1014,
0
],
[
0,
0,
8.4235
]
] | {
"object": {
"SMILES": "C[C@H](N)/C(O)=N\\C[C@H](N)Cc1ccccc1",
"gap": 6.163378713825001
},
"node": null
} |
[
[
3.9383,
1.0125,
3.7288
],
[
3.0699,
0.6792,
0.0233
],
[
3.176,
1.1948,
1.3173
],
[
3.6245,
-0.5594,
-0.2889
],
[
4.3921,
-0.7687,
1.9876
],
[
4.9211,
-2.643,
0.348
],
[
3.8375,
0.4774,
2.3193
],
[
4... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.551,
0,
0
],
[
0,
8.9095,
0
],
[
0,
0,
7.0897
]
] | {
"object": {
"SMILES": "Cc1cccc(C[C@H](C(=O)O)[C@H](N)C(=O)O)c1",
"gap": 5.97562015698
},
"node": null
} |
[
[
0.073,
-4.1568,
2.7776
],
[
-0.3269,
-3.9657,
1.4506
],
[
-0.1715,
-3.1796,
3.7395
],
[
-1.2271,
-1.8008,
2.0307
],
[
-1.4083,
-2.5519,
-0.3753
],
[
-0.98,
-2.7856,
1.0593
],
[
-0.8203,
-2.0141,
3.3403
],... | [
6,
6,
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
] | [
[
6.2457,
0,
0
],
[
0,
5.2711,
0
],
[
0,
0,
7.6922
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)O",
"gap": 5.8477266472450005
},
"node": null
} |
[
[
0.4,
-3.5835,
-4.3826
],
[
-0.2204,
-2.8844,
-3.3457
],
[
0.6536,
-4.9506,
-4.268
],
[
-0.3473,
-4.9177,
-2.0486
],
[
-1.2755,
-2.7828,
-1.0434
],
[
-0.6033,
-3.5447,
-2.1685
],
[
0.2719,
-5.5903,
-3.0949
... | [
6,
6,
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
] | [
[
6.8914,
0,
0
],
[
0,
6.8229999999999995,
0
],
[
0,
0,
6.0625
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@H](Cc1cccc(F)c1)C(=O)O",
"gap": 5.893986001829999
},
"node": null
} |
[
[
3.1631,
2.1526,
3.3866
],
[
3.787,
2.6855,
2.2594
],
[
2.4751,
0.94,
3.2866
],
[
3.7247,
2.0087,
1.0377
],
[
2.4137,
0.2668,
2.0677
],
[
2.9505,
0.0541,
-0.4018
],
[
3.0384,
0.7895,
0.9213
],
[
3.75... | [
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
] | [
[
4.510199999999999,
0,
0
],
[
0,
8.199100000000001,
0
],
[
0,
0,
6.8864
]
] | {
"object": {
"SMILES": "N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O",
"gap": 5.972899018475001
},
"node": null
} |
[
[
2.4972,
1.4222,
-0.7093
],
[
5.0435,
-2.8258,
4.5922
],
[
1.2203,
-0.744,
-0.3502
],
[
0.3447,
-0.7129,
-1.5713
],
[
3.2711,
-1.3364,
1.7615
],
[
4.4733,
-0.2539,
3.5805
],
[
2.1725,
0.1365,
0.0168
],
[... | [
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
] | [
[
6.7478,
0,
0
],
[
0,
6.1905,
0
],
[
0,
0,
7.9651
]
] | {
"object": {
"SMILES": "COc1cc(/C(C)=C/CO)oc(=O)c1",
"gap": 4.427292347635001
},
"node": null
} |
[
[
4.7221,
-2.6156,
-3.6217
],
[
4.2576,
-1.5459,
-3.3035
],
[
3.7305,
-0.2431,
-2.9249
],
[
8.3201,
-0.753,
-3.0857
],
[
7.8641,
0.6648,
-2.7162
],
[
8.6334,
1.2946,
-1.5405
],
[
8.1341,
0.7909,
-0.1669
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.059899999999999,
0,
0
],
[
0,
6.508800000000001,
0
],
[
0,
0,
5.0988999999999995
]
] | {
"object": {
"SMILES": "C#CCS[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O",
"gap": 6.451819395355001
},
"node": null
} |
[
[
0.521,
-0.2595,
-3.0445
],
[
6.7523,
0.8354,
-5.5668
],
[
7.7373,
0.4748,
-0.4384
],
[
1.907,
0.0605,
-2.4782
],
[
3.0434,
-0.4948,
-3.3543
],
[
4.3973,
-0.2439,
-2.7648
],
[
5.6776,
0.0003,
-4.8983
],
... | [
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
] | [
[
8.6425,
0,
0
],
[
0,
3.4021999999999997,
0
],
[
0,
0,
7.1996
]
] | {
"object": {
"SMILES": "CCC/C=C(\\C(C)=O)C(=O)OC",
"gap": 4.966077771625
},
"node": null
} |
[
[
1.014,
0.6459,
-0.3836
],
[
8.2532,
0.1743,
-1.3286
],
[
9.2049,
-0.7842,
-0.8779
],
[
5.7287,
0.3656,
-0.9034
],
[
8.8268,
-2.8681,
0.7572
],
[
2.3224,
-0.0335,
-0.1955
],
[
7.0397,
-0.1768,
-0.7694
],
... | [
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
] | [
[
10.060599999999999,
0,
0
],
[
0,
5.4990000000000006,
0
],
[
0,
0,
3.8177000000000003
]
] | {
"object": {
"SMILES": "CC1=C(O)C(=O)/C(=C\\c2ccc(CO)o2)O1",
"gap": 3.366048330685
},
"node": null
} |
[
[
0.7328,
-2.5129,
-0.466
],
[
2.2239,
-2.3423,
-0.4239
],
[
2.9117,
-1.4563,
-1.1488
],
[
5.8792,
-4.5101,
-0.2327
],
[
4.4083,
-1.2345,
-1.0742
],
[
5.1958,
-3.5197,
-1.1715
],
[
5.0536,
-0.9232,
-2.4388
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.36,
0,
0
],
[
0,
5.3121,
0
],
[
0,
0,
5.782500000000001
]
] | {
"object": {
"SMILES": "C/C=C/[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O",
"gap": 7.061354420475001
},
"node": null
} |
[
[
0.9943,
0.8627,
0.7757
],
[
0.7372,
-0.1434,
1.9263
],
[
2.4842,
1.1101,
0.4626
],
[
0.3812,
-1.5682,
1.4542
],
[
2.7528,
1.6185,
-0.9753
],
[
1.4854,
-2.2453,
0.6316
],
[
3.0291,
-0.6506,
-2.2727
],
[
... | [
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
] | [
[
5.1686,
0,
0
],
[
0,
7.5633,
0
],
[
0,
0,
6.7639000000000005
]
] | {
"object": {
"SMILES": "N[C@@H](CCCCCCc1cnc[nH]1)C(=O)O",
"gap": 6.451819395355001
},
"node": null
} |
[
[
1.0657,
0.2111,
-0.1103
],
[
0.5151,
-0.9932,
-0.8861
],
[
2.5408,
0.0682,
0.3062
],
[
-0.9627,
-0.8217,
-1.2627
],
[
3.4892,
0.5682,
-2.1131
],
[
5.3733,
-0.4299,
-1.9616
],
[
3.5042,
0.0294,
-0.8457
],
... | [
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
] | [
[
9.8652,
0,
0
],
[
0,
5.1407,
0
],
[
0,
0,
4.234999999999999
]
] | {
"object": {
"SMILES": "N[C@@H](CCCCc1cnc[nH]1)C(=O)O",
"gap": 6.133446190270001
},
"node": null
} |
[
[
-2.4298,
0.7577,
-0.48
],
[
-2.5434,
-0.6466,
0.1121
],
[
1.2537,
1.3791,
0.0598
],
[
2.4742,
-0.7049,
-0.0573
],
[
2.4665,
0.6871,
0.0209
],
[
0.0499,
0.6796,
0.0227
],
[
-1.2327,
1.4957,
0.1175
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.044499999999999,
0,
0
],
[
0,
5.5251,
0
],
[
0,
0,
3.6102
]
] | {
"object": {
"SMILES": "O=C1CC[C@@H](O)c2cc(O)cc(O)c21",
"gap": 4.971520048635
},
"node": null
} |
[
[
2.3185,
4.4088,
-0.9026
],
[
5.2501,
1.1901,
-2.2542
],
[
2.7195,
4.2066,
-2.3682
],
[
3.3887,
2.8544,
-2.6595
],
[
6.9947,
3.689,
-1.7695
],
[
9.0501,
6.931,
-4.3518
],
[
4.7588,
2.6268,
-1.9936
],
[
... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.3102,
0,
0
],
[
0,
8.1017,
0
],
[
0,
0,
4.9559
]
] | {
"object": {
"SMILES": "CCC[C@@H](C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.16747882217
},
"node": null
} |
[
[
-0.7445,
5.3283,
-2.4739
],
[
-2.1738,
4.7353,
-2.6448
],
[
0.0749,
4.2373,
-1.7471
],
[
-2.1023,
3.302,
-2.0627
],
[
1.0515,
1.8991,
-3.6324
],
[
0.4665,
0.1073,
-7.868
],
[
-0.6149,
2.9123,
-2.1242
],
... | [
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,
1,
1,
1,
1,
1,
1
] | [
[
5.311299999999999,
0,
0
],
[
0,
7.6707,
0
],
[
0,
0,
8.182699999999999
]
] | {
"object": {
"SMILES": "OC[C@H]1O[C@H](CNC2CCCC2)[C@@H](O)[C@H]1O",
"gap": 7.25999753134
},
"node": null
} |
[
[
1.854,
0.3361,
1.7583
],
[
2.3742,
-2.1477,
1.706
],
[
6.7207,
1.6342,
-6.3956
],
[
6.3882,
0.2806,
-6.4657
],
[
6.6725,
2.2954,
-5.1664
],
[
6.0086,
-0.4053,
-5.3112
],
[
6.2841,
1.6119,
-4.0143
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1855,
0,
0
],
[
0,
6.2668,
0
],
[
0,
0,
10.2685
]
] | {
"object": {
"SMILES": "CC(C)/C=C1/C[C@@H](c2ccccc2)OC1=O",
"gap": 5.608266458805
},
"node": null
} |
[
[
4.2679,
0.3409,
-0.8739
],
[
0.9815,
-1.6574,
0.8236
],
[
5.4199,
-1.1378,
-3.291
],
[
5.1549,
-2.9805,
-7.4728
],
[
2.4388,
-1.3877,
-1.006
],
[
3.8944,
-1.0631,
-1.3564
],
[
5.4629,
-1.3576,
-4.7995
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.222,
0,
0
],
[
0,
5.4588,
0
],
[
0,
0,
10.3289
]
] | {
"object": {
"SMILES": "COC[C@H](C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.371564210045001
},
"node": null
} |
[
[
3.0047,
1.519,
-0.4332
],
[
4.4601,
0.1309,
1.9409
],
[
3.7083,
2.2465,
0.7165
],
[
6.8168,
2.4053,
0.1188
],
[
10.5831,
-0.1841,
-1.2833
],
[
4.888,
1.4805,
1.3537
],
[
7.9318,
2.0476,
-0.8556
],
[
... | [
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
] | [
[
8.8756,
0,
0
],
[
0,
4.1241,
0
],
[
0,
0,
6.434200000000001
]
] | {
"object": {
"SMILES": "CC[C@@H](C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 6.996047096354999
},
"node": null
} |
[
[
5.7145,
-1.443,
1.001
],
[
3.3841,
-0.4707,
0.864
],
[
5.263,
1.1329,
2.7852
],
[
7.1478,
2.8045,
0.9027
],
[
11.5576,
2.2702,
-0.3923
],
[
4.8768,
-0.2172,
0.6036
],
[
5.3669,
1.1064,
1.2489
],
[
8... | [
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.4856,
0,
0
],
[
0,
6.4037,
0
],
[
0,
0,
6.0646
]
] | {
"object": {
"SMILES": "CC(C)[C@@H](C)NC[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O",
"gap": 7.175642237685
},
"node": null
} |
[
[
1.4934,
0.3111,
0.7472
],
[
3.686,
2.6351,
-0.486
],
[
3.1198,
1.2803,
-0.9617
],
[
5.1838,
2.6258,
-0.1004
],
[
6.562,
0.912,
1.3851
],
[
5.5612,
-0.8691,
-0.1831
],
[
2.9058,
0.2559,
0.1757
],
[
5... | [
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
] | [
[
6.8675999999999995,
0,
0
],
[
0,
6.5611999999999995,
0
],
[
0,
0,
4.1075
]
] | {
"object": {
"SMILES": "C[C@@H]1CCCC(=O)C[C@H](O)CC(=O)O1",
"gap": 5.847726647245
},
"node": null
} |
[
[
-1.3069,
-1.3636,
-0.1684
],
[
-3.5805,
-0.3202,
0.1842
],
[
-1.3302,
1.6794,
1.4448
],
[
2.0599,
2.103,
-1.0052
],
[
-2.0986,
-0.2774,
-0.0591
],
[
-1.2928,
1.0393,
0.038
],
[
1.5189,
0.9131,
-0.2313
],
... | [
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
] | [
[
7.3918,
0,
0
],
[
0,
6.4278,
0
],
[
0,
0,
4.6325
]
] | {
"object": {
"SMILES": "O=C1O[C@@H]2C=C(CO)[C@@H](CO)[C@H]2[C@@H]1CO",
"gap": 6.3810697942250005
},
"node": null
} |
[
[
0.6289,
0.108,
-0.3699
],
[
1.7665,
-1.8351,
0.7145
],
[
7.0745,
0.5915,
-0.2185
],
[
5.4008,
3.1159,
-2.2907
],
[
5.0903,
-0.6692,
0.776
],
[
4.4059,
-1.1457,
-0.5434
],
[
5.4251,
1.7383,
1.3062
],
[
... | [
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
] | [
[
7.7793,
0,
0
],
[
0,
7.388199999999999,
0
],
[
0,
0,
5.8277
]
] | {
"object": {
"SMILES": "C[C]1[CH][C@H](O)C/C(C)=C/[C@H](O)[C@H](C(C)C)CC1",
"gap": 6.11711935924
},
"node": null
} |
[
[
1.3025,
-0.5828,
0.5721
],
[
3.5579,
0.2875,
1.3344
],
[
6.835,
-0.2118,
-3.4714
],
[
4.095,
-4.8929,
-1.941
],
[
4.5116,
0.8421,
-3.1941
],
[
4.2194,
0.7752,
-1.6663
],
[
4.7084,
-1.3739,
-4.2514
],
[
... | [
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
] | [
[
6.802099999999999,
0,
0
],
[
0,
7.509499999999999,
0
],
[
0,
0,
7.834200000000001
]
] | {
"object": {
"SMILES": "C=C1C[C@H](O)/C=C(\\C)CC[C@H](C(C)C)[C@H](O)C1",
"gap": 6.5851551821
},
"node": null
} |
[
[
0.9833,
0.0044,
-0.0473
],
[
2.4753,
0.089,
0.0395
],
[
3.2777,
-0.9402,
0.3773
],
[
4.687,
-0.8648,
0.459
],
[
5.9075,
-0.8492,
0.5409
],
[
7.2608,
-0.8184,
0.6259
],
[
8.4819,
-0.805,
0.7075
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
13.9216,
0,
0
],
[
0,
4.2649,
0
],
[
0,
0,
2.7741
]
] | {
"object": {
"SMILES": "C/C=C/C#CC#Cc1ccc(CO)s1",
"gap": 3.722517474840001
},
"node": null
} |
[
[
0.7192,
1.1632,
-0.0646
],
[
-1.2454,
-0.3321,
-0.6349
],
[
1.3462,
-0.0305,
0.6661
],
[
-0.5345,
-1.4606,
0.1223
],
[
-1.3808,
2.5094,
-2.0707
],
[
-0.813,
1.0294,
-0.067
],
[
-2.1653,
3.64,
-2.1554
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.670400000000001,
0,
0
],
[
0,
7.9388,
0
],
[
0,
0,
8.1982
]
] | {
"object": {
"SMILES": "OC1=N[C@H](c2cn(C3CCNCC3)nn2)NO1",
"gap": 6.459982810870001
},
"node": null
} |
[
[
1.7232,
0.5503,
-1.162
],
[
8.0453,
1.7078,
4.6849
],
[
2.4945,
-0.0704,
0.0073
],
[
3.2395,
0.974,
0.847
],
[
4.0134,
0.3511,
2.0292
],
[
4.751,
1.3446,
2.8127
],
[
5.3235,
2.2044,
3.4459
],
[
7.57... | [
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
] | [
[
8.169699999999999,
0,
0
],
[
0,
5.4827,
0
],
[
0,
0,
7.5594
]
] | {
"object": {
"SMILES": "CCCCC#C[C@H](O)[C@@H](C)N",
"gap": 7.964772404135
},
"node": null
} |
[
[
2.8886,
4.4313,
-0.3778
],
[
4.3773,
2.4367,
-0.8971
],
[
5.8763,
0.5658,
-1.4809
],
[
7.047,
1.0242,
1.3576
],
[
4.0131,
3.4865,
-0.0447
],
[
5.433,
1.6035,
-0.5469
],
[
6.0084,
1.8529,
0.7298
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
6.207299999999999,
0,
0
],
[
0,
6.5669,
0
],
[
0,
0,
4.4226
]
] | {
"object": {
"SMILES": "Cc1cc(C=C=O)c(C=C=O)nn1",
"gap": 4.160620774145
},
"node": null
} |
[
[
-1.2796,
0.3456,
-0.1426
],
[
0.1364,
0.4526,
-0.2403
],
[
-1.551,
-0.9929,
-0.0769
],
[
4.2335,
-2.8789,
-1.432
],
[
6.1711,
-2.994,
0.0321
],
[
5.5653,
-2.8454,
-1.2964
],
[
0.621,
-0.8297,
-0.2253
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1
] | [
[
9.7243,
0,
0
],
[
0,
5.6237,
0
],
[
0,
0,
4.733499999999999
]
] | {
"object": {
"SMILES": "O=C(O[C@H]1C=C(Cl)C=NC1=O)c1ccco1",
"gap": 4.078986618995
},
"node": null
} |
[
[
1.3529,
-2.3059,
2.4193
],
[
-1.7351,
0.1043,
-4.6226
],
[
1.2706,
-2.0639,
1.1021
],
[
-1.6302,
-1.2043,
-4.0711
],
[
0.1802,
-2.849,
3.1118
],
[
-1.2411,
0.9527,
-3.6713
],
[
0.0117,
-2.4261,
0.3772
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.574199999999999,
0,
0
],
[
0,
5.4671,
0
],
[
0,
0,
9.7368
]
] | {
"object": {
"SMILES": "O=C(O[C@H]1C=CC=NC1=O)c1ccco1",
"gap": 4.111640281055001
},
"node": null
} |
[
[
-0.0621,
-0.2799,
0.1804
],
[
2.2178,
-1.2123,
-0.4074
],
[
2.1068,
0.9525,
0.6378
],
[
3.6056,
-1.1153,
-0.469
],
[
3.4914,
1.0554,
0.5796
],
[
6.595,
-0.9277,
-0.6258
],
[
8.0656,
-0.6569,
-0.5265
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.1333,
0,
0
],
[
0,
4.0347,
0
],
[
0,
0,
2.7576
]
] | {
"object": {
"SMILES": "Cc1ccc(C(=O)C/C=N/O)cc1",
"gap": 5.123903804915001
},
"node": null
} |
[
[
1.6326,
0.2648,
1.4273
],
[
3.9203,
1.4553,
1.0282
],
[
0.673,
-0.8208,
0.9129
],
[
1.2314,
-2.2158,
1.2038
],
[
2.8879,
3.5247,
1.9674
],
[
2.8925,
0.4044,
0.5932
],
[
3.5557,
-0.8045,
0.549
],
[
2... | [
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.1084,
0,
0
],
[
0,
9.4636,
0
],
[
0,
0,
4.1368
]
] | {
"object": {
"SMILES": "N=C(NO)NCC(F)(F)C[C@H](N)C(=O)O",
"gap": 6.12256163625
},
"node": null
} |
[
[
0.8049,
0.4188,
0.491
],
[
2.8976,
0.9058,
1.9009
],
[
0.2466,
-0.1265,
-0.858
],
[
-0.3402,
-1.5472,
-0.6849
],
[
5.1053,
1.3605,
2.8904
],
[
2.3185,
0.3653,
0.5986
],
[
2.7443,
-0.9764,
0.4876
],
[
... | [
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
7,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.8961,
0,
0
],
[
0,
4.8681,
0
],
[
0,
0,
6.4938
]
] | {
"object": {
"SMILES": "N=C(NO)NCC(F)(F)C[C@H](N)C(=O)O",
"gap": 6.288551085055
},
"node": null
} |
[
[
1.4504,
0.7577,
1.0358
],
[
3.4356,
-0.9793,
0.7983
],
[
1.9355,
1.6093,
2.24
],
[
2.194,
3.0944,
1.8813
],
[
2.5833,
-2.1099,
2.8122
],
[
2.4843,
0.0449,
0.1779
],
[
1.7947,
-0.5907,
-0.8325
],
[
3... | [
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
3.8728,
0,
0
],
[
0,
8.0354,
0
],
[
0,
0,
5.377000000000001
]
] | {
"object": {
"SMILES": "N=C(N)NCC(F)(F)C[C@H](N)C(=O)O",
"gap": 7.00421051187
},
"node": null
} |
[
[
1.3751,
0.5975,
0.1198
],
[
3.5715,
2.051,
0.2607
],
[
0.2986,
1.6618,
-0.1853
],
[
0.2183,
2.0382,
-1.6863
],
[
3.4024,
4.4865,
0.3821
],
[
2.822,
0.8507,
-0.3018
],
[
3.5282,
-0.2716,
0.076
],
[
2... | [
6,
6,
6,
6,
6,
6,
9,
9,
7,
7,
7,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.3,
0,
0
],
[
0,
6.8117,
0
],
[
0,
0,
4.058
]
] | {
"object": {
"SMILES": "N=C(N)NCC(F)(F)C[C@H](N)C(=O)O",
"gap": 5.87221689379
},
"node": null
} |
[
[
1.5247,
0.7711,
0.55
],
[
1.6394,
-0.5497,
0.9954
],
[
0.3008,
1.2548,
0.0809
],
[
0.5295,
-1.3984,
0.9782
],
[
-2.2113,
0.7019,
-0.4137
],
[
-2.4139,
-2.3968,
1.7205
],
[
-3.9676,
-0.2154,
1.2346
],
[
... | [
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
] | [
[
7.3105,
0,
0
],
[
0,
6.5185,
0
],
[
0,
0,
4.0869
]
] | {
"object": {
"SMILES": "OC1=NC[C@H]2Cc3ccccc3[C@H]2C1",
"gap": 6.171542129340001
},
"node": null
} |
[
[
5.5244,
-1.1217,
-2.3414
],
[
4.5886,
-2.6728,
-0.5803
],
[
1.9233,
0.5171,
-4.8518
],
[
2.2796,
-0.3504,
-3.8187
],
[
2.0806,
1.8928,
-4.7152
],
[
3.5276,
4.35,
-2.2791
],
[
1.5761,
4.668,
-3.6641
],
[... | [
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,
1,
1,
1,
1
] | [
[
5.4121,
0,
0
],
[
0,
10.207799999999999,
0
],
[
0,
0,
6.0089999999999995
]
] | {
"object": {
"SMILES": "CC(C)[C@H](N)c1cccc(N2CCOCC2)c1",
"gap": 5.461324979535
},
"node": null
} |
[
[
2.7923,
-0.6431,
1.3293
],
[
2.1342,
-1.5972,
0.316
],
[
-0.0617,
8.2492,
-2.976
],
[
-1.664,
6.5782,
-3.7189
],
[
0.6186,
7.2626,
-2.2665
],
[
-0.9774,
5.6012,
-3.0083
],
[
1.2652,
2.9357,
-0.8107
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.391299999999999,
0,
0
],
[
0,
11.8255,
0
],
[
0,
0,
6.879300000000001
]
] | {
"object": {
"SMILES": "Clc1ccc([N][N]/C=C/N2CCCC2)cc1",
"gap": 3.5782971340750005
},
"node": null
} |
[
[
0.6712,
-1.2747,
0.9159
],
[
5.784,
8.8616,
-0.854
],
[
3.9724,
-2.182,
-0.5781
],
[
3.9335,
-0.6542,
-0.7869
],
[
3.3189,
5.5906,
0.2005
],
[
4.9395,
4.1275,
-0.8298
],
[
4.0957,
6.7036,
-0.124
],
[
... | [
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
] | [
[
6.7391,
0,
0
],
[
0,
12.8978,
0
],
[
0,
0,
3.6144
]
] | {
"object": {
"SMILES": "COc1ccc([N][N]/C=C2\\CCCN2C)cc1",
"gap": 3.534758917995001
},
"node": null
} |
[
[
0.8042,
-0.2933,
-0.4845
],
[
7.687,
-4.4019,
-1.818
],
[
11.3527,
-3.7064,
-1.8175
],
[
10.818,
-2.5151,
-1.0028
],
[
2.9651,
-1.6129,
-0.6911
],
[
3.1048,
0.7606,
-0.3422
],
[
4.3532,
-1.704,
-0.7167
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
11.9417,
0,
0
],
[
0,
7.083699999999999,
0
],
[
0,
0,
3.3163
]
] | {
"object": {
"SMILES": "Cc1ccc([N][N]/C=C2/CCCN2C)cc1",
"gap": 3.523874363975
},
"node": null
} |
[
[
0.9863,
0.043,
0.375
],
[
4.2822,
-1.6692,
-0.0429
],
[
4.632,
-0.2085,
-0.3939
],
[
6.2569,
6.9803,
-0.3628
],
[
7.7242,
5.0737,
-0.7109
],
[
5.1874,
6.1074,
-0.18
],
[
6.6502,
4.2114,
-0.5264
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
17,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.462,
0,
0
],
[
0,
10.4714,
0
],
[
0,
0,
2.5987999999999998
]
] | {
"object": {
"SMILES": "CN1CCC/C1=C\\[N][N]c1ccc(Cl)cc1",
"gap": 3.5510857490250007
},
"node": null
} |
[
[
1.1814,
-0.0146,
0.5582
],
[
4.319,
-1.1864,
-1.1018
],
[
4.7148,
0.2252,
-0.6219
],
[
5.665,
7.488,
0.2302
],
[
7.2458,
5.8108,
-0.5528
],
[
4.7038,
6.4911,
0.3832
],
[
6.2787,
4.8241,
-0.3975
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.672599999999999,
0,
0
],
[
0,
10.6831,
0
],
[
0,
0,
3.8139
]
] | {
"object": {
"SMILES": "CN1CCC/C1=C\\[N][N]c1ccc(F)cc1",
"gap": 3.600066242115
},
"node": null
} |
[
[
1.1475,
-0.0053,
0.7605
],
[
6.2854,
7.3314,
-1.4669
],
[
6.6381,
5.9913,
-1.668
],
[
5.0641,
7.6399,
-0.8642
],
[
4.4358,
-1.2107,
-0.5408
],
[
5.784,
4.9673,
-1.2731
],
[
4.2041,
6.618,
-0.467
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.1604,
0,
0
],
[
0,
10.9345,
0
],
[
0,
0,
3.6857999999999995
]
] | {
"object": {
"SMILES": "CN1CCC/C1=C\\[N][N]c1ccccc1",
"gap": 3.627277627165
},
"node": null
} |
[
[
0.5701,
0.6869,
0.2096
],
[
3.0077,
1.1289,
-0.5344
],
[
1.5354,
-1.6453,
-1.448
],
[
5.702,
-0.5973,
1.251
],
[
2.037,
0.2541,
0.2815
],
[
2.3526,
-1.1607,
-0.2501
],
[
4.2234,
0.2159,
-0.6781
],
[
... | [
6,
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
] | [
[
8.7204,
0,
0
],
[
0,
6.3937,
0
],
[
0,
0,
6.2535
]
] | {
"object": {
"SMILES": "C[C@@H]1C[C@@H](N2[CH]N=C(C(N)=O)[N]2)O[C@@H]1CO",
"gap": 6.059975450635
},
"node": null
} |
[
[
0.1451,
-1.4639,
0.1665
],
[
3.7754,
0.8502,
0.5112
],
[
3.2436,
-4.0268,
1.4766
],
[
2.2106,
-3.2109,
1.009
],
[
4.5257,
-2.0762,
2.0589
],
[
6.9293,
-4.2434,
2.1676
],
[
4.4085,
-3.4727,
2.0083
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.1243,
0,
0
],
[
0,
9.006,
0
],
[
0,
0,
4.6554
]
] | {
"object": {
"SMILES": "COc1ccc([C@]2(F)C[C@H]2N)cc1OC",
"gap": 5.801467292660001
},
"node": null
} |
[
[
3.1108,
-0.9779,
0.2921
],
[
3.3917,
3.8094,
-0.0198
],
[
5.4381,
2.5474,
0.0523
],
[
2.6563,
2.6357,
0.0605
],
[
4.7148,
1.3555,
0.1323
],
[
5.4094,
6.1152,
-1.1079
],
[
4.7953,
3.7849,
-0.0274
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.680300000000001,
0,
0
],
[
0,
8.8362,
0
],
[
0,
0,
3.1568
]
] | {
"object": {
"SMILES": "COc1ccc([C@]2(F)C[C@H]2N)cc1",
"gap": 5.83956323173
},
"node": null
} |
[
[
0.7043,
1.2612,
-0.1656
],
[
-0.7367,
-1.2426,
0.2146
],
[
1.4656,
-0.0013,
0.252
],
[
-0.779,
1.2848,
0.2158
],
[
0.7337,
-1.2757,
-0.2098
],
[
-1.4933,
-0.0033,
-0.2626
],
[
0.7465,
1.3198,
-1.5795
],
... | [
6,
6,
6,
6,
6,
6,
9,
9,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3184000000000005,
0,
0
],
[
0,
4.9291,
0
],
[
0,
0,
3.6668
]
] | {
"object": {
"SMILES": "O[C@@H]1[C@H](O)[C@@H](F)[C@@H](O)[C@H](O)[C@@H]1F",
"gap": 8.318520409785
},
"node": null
} |
[
[
0.911,
0.6359,
-1.2095
],
[
2.597,
0.0865,
0.6251
],
[
1.6711,
0.0421,
1.7286
],
[
2.2845,
0.3388,
-0.6685
],
[
1.5373,
-0.2902,
5.2593
],
[
5.2388,
1.5575,
-1.6602
],
[
0.636,
-0.0235,
6.1367
],
[
... | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.074800000000001,
0,
0
],
[
0,
4.0588999999999995,
0
],
[
0,
0,
9.5213
]
] | {
"object": {
"SMILES": "C/C(=C\\C=N\\NC(=N)N)NNC(=N)N",
"gap": 4.39191754707
},
"node": null
} |
[
[
2.1154,
0.3782,
1.2772
],
[
1.5453,
-2.719,
0.5813
],
[
2.1358,
-0.7467,
-1.0363
],
[
2.3847,
0.2918,
-0.2033
],
[
1.5527,
-2.0613,
-0.7812
],
[
3.8539,
3.5832,
-0.0658
],
[
-0.0163,
-4.5278,
-2.828
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.0813999999999995,
0,
0
],
[
0,
11.122,
0
],
[
0,
0,
6.6855
]
] | {
"object": {
"SMILES": "C/C(=C\\C(C)=N\\NC(=N)N)NNC(=N)N",
"gap": 4.400080962585
},
"node": null
} |
[
[
0.9955,
0.1025,
0.1149
],
[
2.2642,
4.8479,
-4.4783
],
[
3.9764,
-0.6281,
3.6785
],
[
2.2023,
0.1242,
0.0661
],
[
3.9959,
3.2827,
-3.4856
],
[
2.1174,
3.8947,
-2.1315
],
[
4.4762,
2.4845,
-2.4483
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.973,
0,
0
],
[
0,
7.2865,
0
],
[
0,
0,
9.7125
]
] | {
"object": {
"SMILES": "C#C[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C",
"gap": 5.885822586315
},
"node": null
} |
[
[
7.4656,
0.2003,
1.5781
],
[
6.8018,
-0.1594,
-8.6317
],
[
7.1023,
0.8241,
0.2269
],
[
6.759,
-0.2219,
-0.8397
],
[
6.3972,
0.3664,
-2.2095
],
[
8.6904,
-0.2216,
-3.7692
],
[
8.1304,
-0.7949,
-5.0698
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.997799999999999,
0,
0
],
[
0,
4.5304,
0
],
[
0,
0,
11.6222
]
] | {
"object": {
"SMILES": "CCCCSC[C@H]1O[C@H](OC)[C@H](O)[C@@H]1O",
"gap": 7.142988575625
},
"node": null
} |
[
[
-0.7981,
1.3288,
-0.2892
],
[
-1.6792,
0.2676,
-0.0817
],
[
0.5741,
1.1435,
-0.1547
],
[
0.2089,
-1.1647,
0.4465
],
[
3.6151,
-1.5321,
-1.438
],
[
-1.168,
-0.9857,
0.2781
],
[
1.0961,
-0.1076,
0.2183
],
... | [
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
] | [
[
8.7562,
0,
0
],
[
0,
5.4291,
0
],
[
0,
0,
4.192
]
] | {
"object": {
"SMILES": "O=C(O)c1cccc(N[C@@H](CO)C(=O)O)c1",
"gap": 4.933424109564999
},
"node": null
} |
[
[
0.8802,
0.2166,
-0.3235
],
[
0.1808,
-0.7897,
-0.8388
],
[
3.1439,
1.2803,
-0.8918
],
[
2.3705,
0.1755,
-0.11
],
[
4.2996,
0.4997,
-1.5432
],
[
3.6519,
-0.8768,
-1.763
],
[
-1.1532,
-0.7043,
-1.0136
],
... | [
6,
6,
6,
6,
6,
6,
9,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.5828,
0,
0
],
[
0,
3.8148999999999997,
0
],
[
0,
0,
3.8703000000000003
]
] | {
"object": {
"SMILES": "O[C@@H]1C[C@@H](/C=C/F)O[C@H]1O",
"gap": 7.287208916390001
},
"node": null
} |
[
[
1.7917,
-0.9257,
-0.7358
],
[
3.1336,
-0.2465,
-0.4441
],
[
3.5463,
-0.3455,
1.0003
],
[
4.6868,
-0.5016,
4.0678
],
[
5.3183,
-0.2626,
5.2308
],
[
5.1937,
0.1537,
2.8727
],
[
6.4332,
0.7624,
5.3637
],
[... | [
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
] | [
[
7.937499999999999,
0,
0
],
[
0,
3.9358000000000004,
0
],
[
0,
0,
8.2533
]
] | {
"object": {
"SMILES": "CC/C=C1\\OC(=O)C2=C1C=C[C@@H](O)[C@H]2O",
"gap": 4.030006125905
},
"node": null
} |
[
[
-1.1092,
-0.5537,
0.103
],
[
-1.2143,
0.8131,
-0.1402
],
[
0.1202,
-2.6398,
0.5576
],
[
1.1559,
-3.4755,
0.7862
],
[
1.916,
-5.5973,
1.213
],
[
0.1255,
-1.2017,
0.3108
],
[
-0.0548,
1.5858,
-0.1796
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.3522,
0,
0
],
[
0,
10.379,
0
],
[
0,
0,
1.9485000000000001
]
] | {
"object": {
"SMILES": "O/C=N/C=C/c1ccc(O)c(O)c1O",
"gap": 4.34837933099
},
"node": null
} |
[
[
0.727,
-0.39,
-0.3927
],
[
8.9516,
4.3147,
1.0371
],
[
2.7701,
0.8141,
0.562
],
[
5.1045,
1.7574,
0.7812
],
[
7.0116,
0.2928,
1.1227
],
[
2.2354,
-0.3916,
-0.2032
],
[
8.5623,
2.8574,
1.0794
],
[
4.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.8177,
0,
0
],
[
0,
7.7464,
0
],
[
0,
0,
3.043
]
] | {
"object": {
"SMILES": "CC(=O)Oc1cc(O)c2c(c1)C[C@H](C)OC2=O",
"gap": 5.091250142854999
},
"node": null
} |
[
[
1.2025,
0.8198,
0.5539
],
[
2.6714,
-1.2025,
0.6612
],
[
1.8049,
4.1401,
-1.6246
],
[
2.105,
-0.968,
-4.703
],
[
3.6367,
0.9321,
-0.2435
],
[
4.1741,
3.0725,
-1.7099
],
[
1.9157,
-0.3929,
-1.5639
],
[
... | [
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
] | [
[
5.2056000000000004,
0,
0
],
[
0,
6.725300000000001,
0
],
[
0,
0,
7.4063
]
] | {
"object": {
"SMILES": "CC1(C)CC2=C(C(=O)O[C@]2(C)O)[C@]2(C)C[C@@H]2C1",
"gap": 5.77969818462
},
"node": null
} |
[
[
1.3741,
0.7789,
0.0913
],
[
3.7151,
0.7688,
0.9044
],
[
4.7686,
-1.2347,
-3.8919
],
[
4.5578,
-2.5504,
-0.9191
],
[
3.1146,
1.2986,
-3.9832
],
[
2.9957,
-3.7978,
-3.4543
],
[
2.7321,
1.4636,
-2.5121
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.6849,
0,
0
],
[
0,
7.0801,
0
],
[
0,
0,
7.4018999999999995
]
] | {
"object": {
"SMILES": "C=C(C)[C@@H]1CCC[C@]2(C)CCC[C@](C)(C#N)[C@@H]12",
"gap": 6.816451955025
},
"node": null
} |
[
[
0.9315,
-0.2239,
0.0273
],
[
0.9799,
4.4943,
0.5725
],
[
3.0738,
-0.8788,
1.1689
],
[
4.1455,
-0.5081,
1.8874
],
[
2.4663,
-0.0911,
0.0329
],
[
1.6589,
3.4309,
0.1467
],
[
4.8266,
0.7561,
1.6004
],
[
... | [
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
] | [
[
5.1871,
0,
0
],
[
0,
7.0747,
0
],
[
0,
0,
5.1467
]
] | {
"object": {
"SMILES": "C=C1OC(=O)[C@@]2(C1=O)[C@H](C)C=CC(=O)[C@@H]2O",
"gap": 4.742944414215
},
"node": null
} |
[
[
0.284,
-0.3685,
-1.4836
],
[
7.441,
0.5761,
-2.0373
],
[
6.7897,
1.404,
-4.289
],
[
4.6066,
-0.0161,
-0.234
],
[
5.4345,
-1.8649,
-2.6778
],
[
3.5517,
3.0995,
-1.8675
],
[
4.9667,
2.4913,
-2.0157
],
[
... | [
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
] | [
[
8.8787,
0,
0
],
[
0,
6.8995999999999995,
0
],
[
0,
0,
5.5411
]
] | {
"object": {
"SMILES": "C[C@@H]1OC=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21",
"gap": 6.41100231778
},
"node": null
} |
[
[
0.6517,
-0.4889,
1.7303
],
[
8.5946,
5.2825,
3.8786
],
[
2.1812,
-0.5292,
1.7984
],
[
2.8324,
0.7417,
1.2144
],
[
4.33,
0.687,
1.2298
],
[
7.5717,
0.6247,
1.3336
],
[
8.9406,
0.7509,
2.0294
],
[
6.5... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.1325,
0,
0
],
[
0,
7.6803,
0
],
[
0,
0,
4.464799999999999
]
] | {
"object": {
"SMILES": "CCC/C=C1\\OC(=O)C2=C1CC[C@@H](O)[C@H]2OC",
"gap": 4.566070411389999
},
"node": null
} |
[
[
4.145,
-0.0489,
-2.1824
],
[
4.836,
-0.3355,
0.2141
],
[
0.7781,
2.7638,
1.2905
],
[
0.082,
-1.2966,
0.2586
],
[
2.5822,
-1.2655,
-0.5663
],
[
2.8651,
1.1943,
-0.3432
],
[
-2.434,
-0.9381,
0.6722
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.7121,
0,
0
],
[
0,
5.8816,
0
],
[
0,
0,
5.5837
]
] | {
"object": {
"SMILES": "CC1(C)C[C@@H]2C=C3CO[C@H](O)[C@]34C[C@]4(C)[C@H]2C1",
"gap": 6.430050287315001
},
"node": null
} |
[
[
1.064,
0.3721,
-0.8212
],
[
1.5693,
0.6246,
2.9125
],
[
2.4716,
0.1833,
-0.3301
],
[
4.4469,
0.4062,
1.2349
],
[
3.5993,
2.6732,
3.9302
],
[
2.3109,
1.4928,
1.8771
],
[
2.9952,
0.6395,
0.811
],
[
3.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.068199999999999,
0,
0
],
[
0,
4.2209,
0
],
[
0,
0,
6.3956
]
] | {
"object": {
"SMILES": "C/C=C1/CN2C(=O)OC[C@@H]2[C@@H]1C",
"gap": 6.81373081652
},
"node": null
} |
[
[
0.985,
0.2666,
0.0385
],
[
5.5526,
3.6879,
0.3664
],
[
2.4368,
0.1046,
0.0469
],
[
6.2025,
2.6523,
0.8969
],
[
3.6374,
-0.042,
0.0608
],
[
5.0969,
-0.2179,
0.0806
],
[
6.2452,
1.4917,
3.1674
],
[
5.... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.8119,
0,
0
],
[
0,
6.2468,
0
],
[
0,
0,
4.9335
]
] | {
"object": {
"SMILES": "C=C[C@@H]1COC(=O)N1CC#CC",
"gap": 6.650462506220001
},
"node": null
} |
[
[
6.9478,
4.1652,
-0.5607
],
[
2.9347,
1.1438,
0.0158
],
[
5.1675,
0.2577,
-0.5292
],
[
4.0249,
3.8065,
-0.0835
],
[
6.3349,
2.7944,
-0.6674
],
[
4.3133,
1.2983,
-0.4
],
[
4.8064,
2.6949,
-0.7458
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
9,
7,
8,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0603,
0,
0
],
[
0,
5.6101,
0
],
[
0,
0,
2.7572
]
] | {
"object": {
"SMILES": "CC1=NC(=O)C=C2C=C(F)C(F)=C[C@H]21",
"gap": 3.84768984607
},
"node": null
} |
[
[
2.2559,
1.0444,
0.0453
],
[
2.3214,
-0.2901,
-0.3704
],
[
1.0284,
1.6092,
0.402
],
[
1.1713,
-1.0759,
-0.4353
],
[
-3.2753,
-4.4231,
-0.021
],
[
-3.5031,
-3.971,
-1.4333
],
[
-1.5422,
1.2425,
0.6716
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.8001000000000005,
0,
0
],
[
0,
7.6335,
0
],
[
0,
0,
3.8754
]
] | {
"object": {
"SMILES": "F/C(=C1/CCc2ccccc21)C1CC1",
"gap": 4.770155799265
},
"node": null
} |
[
[
2.9627,
-0.6915,
-1.5777
],
[
2.4458,
-2.5877,
2.827
],
[
2.407,
-0.1322,
-0.2553
],
[
-2.3815,
-1.1229,
1.7444
],
[
-1.5407,
-0.0206,
1.9025
],
[
-1.8257,
-2.3948,
1.5908
],
[
-0.1553,
-0.1894,
1.9041
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.5207,
0,
0
],
[
0,
4.5644,
0
],
[
0,
0,
6.2330000000000005
]
] | {
"object": {
"SMILES": "CC/C(F)=C(/C)c1ccccc1",
"gap": 5.700785167975001
},
"node": null
} |
[
[
6.5695,
-1.0499,
5.1438
],
[
6.463,
5.7859,
-1.2548
],
[
8.1154,
2.3534,
-4.5912
],
[
6.6938,
-0.4276,
-3.0162
],
[
5.3726,
-0.9911,
4.2048
],
[
6.863,
0.9241,
0.0409
],
[
6.2214,
0.9778,
1.2235
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.569,
0,
0
],
[
0,
8.4032,
0
],
[
0,
0,
11.08
]
] | {
"object": {
"SMILES": "CCOC(=O)/C=C/c1cc(C)cc(C)c1OC",
"gap": 4.52253219531
},
"node": null
} |
[
[
1.4514,
-1.4951,
0.9456
],
[
4.0461,
2.1645,
-3.4118
],
[
3.4151,
-1.6077,
-3.6731
],
[
2.6522,
-1.3377,
0.0583
],
[
2.8238,
-0.3722,
-0.8481
],
[
4.0488,
-0.2245,
-1.7181
],
[
3.7113,
0.7953,
-3.9976
],
... | [
6,
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.384399999999999,
0,
0
],
[
0,
5.369400000000001,
0
],
[
0,
0,
7.191700000000001
]
] | {
"object": {
"SMILES": "C/C=C/CN(C)C(C)=O",
"gap": 6.631414536685
},
"node": null
} |
[
[
2.6231,
-0.407,
-1.7882
],
[
7.8063,
-5.9995,
4.2314
],
[
9.5612,
-6.8261,
2.653
],
[
2.5097,
0.1528,
-0.3649
],
[
3.044,
-0.7829,
0.7326
],
[
4.56,
-1.0218,
0.6901
],
[
5.0628,
-1.9127,
1.8338
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.163499999999999,
0,
0
],
[
0,
8.924900000000001,
0
],
[
0,
0,
7.3192
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\CCCCCCC",
"gap": 5.673573782925001
},
"node": null
} |
[
[
0.9229,
0.5196,
0.2592
],
[
2.4524,
0.4356,
0.24
],
[
3.0108,
-0.6578,
1.1602
],
[
4.542,
-0.7499,
1.1452
],
[
5.0999,
-1.8457,
2.0627
],
[
6.6308,
-1.9377,
2.0446
],
[
7.1825,
-3.0499,
2.958
],
[
8... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.3398,
0,
0
],
[
0,
8.3188,
0
],
[
0,
0,
4.7674
]
] | {
"object": {
"SMILES": "CCCCCCC/C=C(/F)C1CC1",
"gap": 6.976999126820001
},
"node": null
} |
[
[
2.9536,
-6.5669,
2.789
],
[
5.8437,
-5.9953,
-2.496
],
[
3.3259,
-5.1147,
3.1028
],
[
6.9158,
-6.3157,
-1.4396
],
[
4.7808,
-4.7785,
2.7468
],
[
5.1593,
-3.3196,
3.0344
],
[
6.6418,
-2.9528,
2.8338
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.261699999999999,
0,
0
],
[
0,
5.356999999999999,
0
],
[
0,
0,
7.652100000000001
]
] | {
"object": {
"SMILES": "CCCCCCC/C=C(/F)CC",
"gap": 7.15659426815
},
"node": null
} |
[
[
4.3575,
2.4434,
-3.2396
],
[
4.3176,
2.8695,
-5.706
],
[
-0.6668,
-1.4616,
0.9104
],
[
-1.5661,
-0.4018,
0.7837
],
[
0.4976,
-1.4705,
0.1359
],
[
1.1788,
1.9823,
-2.5892
],
[
-1.3006,
0.6372,
-0.1059
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.819699999999999,
0,
0
],
[
0,
6.7996,
0
],
[
0,
0,
8.012500000000001
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\C=C\\c1ccccc1",
"gap": 3.8640166771
},
"node": null
} |
[
[
-0.8781,
-3.1416,
0.5474
],
[
0.3842,
-3.6329,
0.1996
],
[
-1.0859,
-1.7625,
0.5923
],
[
3.5672,
-0.6476,
-0.7195
],
[
1.4245,
-2.7591,
-0.0996
],
[
-0.0435,
-0.888,
0.2929
],
[
2.2876,
-0.3928,
-0.3628
]... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.5556,
0,
0
],
[
0,
6.1274,
0
],
[
0,
0,
4.0756
]
] | {
"object": {
"SMILES": "F/C(=C/C=C/c1ccccc1)C1CC1",
"gap": 4.089871173015
},
"node": null
} |
[
[
0.5198,
-0.4,
1.5309
],
[
2.665,
0.8831,
1.6672
],
[
-2.4936,
1.1302,
-1.6027
],
[
-1.2314,
0.9213,
-0.9803
],
[
-2.5517,
0.6426,
-2.8806
],
[
1.0792,
-0.0935,
-1.6103
],
[
1.6,
0.1099,
0.9225
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.0103,
0,
0
],
[
0,
2.8647,
0
],
[
0,
0,
6.2865
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\c1cccs1",
"gap": 4.16878418966
},
"node": null
} |
[
[
-2.6776,
-1.0041,
1.4161
],
[
-1.5528,
-1.7938,
1.0427
],
[
0.6649,
-4.872,
-1.4396
],
[
-0.6476,
-4.21,
-1.1245
],
[
-2.4853,
0.3352,
1.2125
],
[
0.8188,
-1.4365,
0.0682
],
[
0.5544,
-3.9711,
-0.23
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.149,
0,
0
],
[
0,
7.09,
0
],
[
0,
0,
4.1132
]
] | {
"object": {
"SMILES": "F/C(=C/c1cccs1)C1CC1",
"gap": 4.6640313975700005
},
"node": null
} |
[
[
1.3779,
-0.1191,
-1.7124
],
[
0.4119,
0.9929,
1.7518
],
[
0.2006,
-0.445,
1.251
],
[
1.051,
1.8583,
0.6603
],
[
3.4865,
-2.3631,
-0.9796
],
[
3.5738,
-0.8544,
-0.7212
],
[
5.1215,
2.7973,
0.6193
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
6.7627,
0,
0
],
[
0,
8.4733,
0
],
[
0,
0,
5.084099999999999
]
] | {
"object": {
"SMILES": "C[C@]12CCC(=O)C=C1CCC[C@H]2C1OCCO1",
"gap": 5.02866395724
},
"node": null
} |
[
[
-1.8949,
-0.0386,
0.018
],
[
-1.1273,
-0.0956,
1.1841
],
[
-1.2666,
-0.0626,
-1.2277
],
[
0.2626,
-0.1738,
1.105
],
[
0.1249,
-0.1446,
-1.3069
],
[
2.411,
-0.2982,
-0.2225
],
[
2.8459,
-4.5756,
1.876
],
... | [
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
] | [
[
7.7144,
0,
0
],
[
0,
6.304799999999999,
0
],
[
0,
0,
5.5549
]
] | {
"object": {
"SMILES": "O=C1[C@@H](CO)N=C(O)N1Cc1ccccc1",
"gap": 6.234128314955001
},
"node": null
} |
[
[
3.9926,
0.8734,
-0.8057
],
[
2.9467,
0.07,
-0.013
],
[
-1.6899,
0.1126,
0.799
],
[
-0.2941,
-0.145,
0.9368
],
[
-2.1019,
1.2094,
1.5036
],
[
1.7586,
0.8512,
2.1436
],
[
2.8309,
0.523,
1.4075
],
[
0.... | [
6,
6,
6,
6,
6,
6,
6,
6,
9,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.0798,
0,
0
],
[
0,
2.9573,
0
],
[
0,
0,
4.9776
]
] | {
"object": {
"SMILES": "CC/C(F)=C\\c1cccs1",
"gap": 4.911655001525
},
"node": null
} |
[
[
1.4656,
-0.8143,
-6.1789
],
[
3.2483,
0.947,
-6.0867
],
[
-0.0536,
-1.5704,
-1.8158
],
[
-0.3548,
0.0951,
-3.5414
],
[
-1.4151,
-1.5506,
-1.54
],
[
-1.7159,
0.13,
-3.2736
],
[
1.9596,
-0.8217,
-3.0223
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
8.6756,
0,
0
],
[
0,
4.0935,
0
],
[
0,
0,
6.4398
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\c1ccc([N+](=O)[O-])cc1",
"gap": 3.888506923645
},
"node": null
} |
[
[
-0.6756,
0.4736,
-0.3762
],
[
1.2039,
-0.5982,
0.7015
],
[
1.3279,
3.7458,
-3.1895
],
[
0.1131,
4.2576,
-2.4805
],
[
-1.3829,
-0.722,
-0.3413
],
[
0.5084,
-1.7984,
0.7469
],
[
1.4302,
1.7935,
0.1151
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
4.9308,
0,
0
],
[
0,
9.167200000000001,
0
],
[
0,
0,
5.3801
]
] | {
"object": {
"SMILES": "O=[N+]([O-])c1ccc(/C=C(/F)C2CC2)cc1",
"gap": 3.95109310926
},
"node": null
} |
[
[
4.1156,
-0.4288,
-0.1553
],
[
3.0709,
0.3888,
0.6256
],
[
-0.1231,
0.7762,
1.4253
],
[
-0.638,
-1.2604,
2.6204
],
[
-1.4517,
0.886,
1.0309
],
[
-1.9686,
-1.1635,
2.2367
],
[
1.7072,
-0.4751,
2.6539
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6167,
0,
0
],
[
0,
3.8135,
0
],
[
0,
0,
4.7658000000000005
]
] | {
"object": {
"SMILES": "CC/C(F)=C\\c1ccc([N+](=O)[O-])cc1",
"gap": 4.138851666104999
},
"node": null
} |
[
[
2.8198,
-3.3726,
4.4229
],
[
0.0665,
1.606,
1.487
],
[
2.1411,
-1.9912,
4.4324
],
[
-2.3968,
-1.3093,
1.4972
],
[
-1.5793,
-2.3784,
1.8589
],
[
-1.8452,
-0.0331,
1.3747
],
[
-0.2239,
-2.1589,
2.0998
],
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.3613,
0,
0
],
[
0,
6.290699999999999,
0
],
[
0,
0,
4.6370000000000005
]
] | {
"object": {
"SMILES": "CC/C(F)=C\\c1ccccc1C",
"gap": 5.417786763455
},
"node": null
} |
[
[
1.9366,
5.0659,
0.1026
],
[
3.8838,
5.2199,
1.6677
],
[
-4.3025,
2.6572,
2.1354
],
[
-0.1069,
0.8929,
0.5988
],
[
-0.1022,
2.9998,
1.7489
],
[
-1.4851,
0.8099,
0.7328
],
[
-1.487,
2.9295,
1.896
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.237400000000001,
0,
0
],
[
0,
6.3382000000000005,
0
],
[
0,
0,
3.6902999999999997
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\c1ccc(OC)cc1",
"gap": 4.372869577535
},
"node": null
} |
[
[
1.4489,
0.6368,
0.9736
],
[
3.5886,
1.603,
-2.5514
],
[
4.0347,
-0.7383,
-2.8364
],
[
6.3271,
4.3773,
-4.6271
],
[
7.5699,
3.615,
-4.2748
],
[
2.8766,
1.3333,
-1.3797
],
[
3.3271,
-1.0233,
-1.6787
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
7.4767,
0,
0
],
[
0,
7.2691,
0
],
[
0,
0,
7.8884
]
] | {
"object": {
"SMILES": "COc1ccc(/C=C(/F)C2CC2)cc1",
"gap": 5.053154203785001
},
"node": null
} |
[
[
2.9484,
0.9739,
-5.2591
],
[
-4.4149,
2.4077,
-1.4556
],
[
2.4025,
2.0137,
-4.2652
],
[
-0.1875,
2.6158,
-1.5293
],
[
-0.1477,
0.261,
-1.9949
],
[
-1.5849,
2.5982,
-1.4958
],
[
-1.5359,
0.2249,
-1.9661
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.6101,
0,
0
],
[
0,
4.2535,
0
],
[
0,
0,
5.8213
]
] | {
"object": {
"SMILES": "CC/C(F)=C\\c1ccc(OC)cc1",
"gap": 5.850447785750001
},
"node": null
} |
[
[
2.0774,
-0.1578,
5.7835
],
[
3.9366,
1.4118,
5.1923
],
[
-4.3744,
0.8266,
3.3665
],
[
-3.6152,
1.7929,
4.0726
],
[
-3.7419,
-0.1846,
2.6782
],
[
-2.2405,
1.7283,
4.0787
],
[
-0.2594,
-1.354,
1.9668
],
[... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.414200000000001,
0,
0
],
[
0,
4.7271,
0
],
[
0,
0,
5.3972
]
] | {
"object": {
"SMILES": "C=C(C)/C(F)=C\\c1ccc2ccccc2c1",
"gap": 4.133409389094999
},
"node": null
} |
[
[
3.1817,
0.7467,
0.0468
],
[
2.7767,
-0.2666,
0.9502
],
[
2.2617,
1.333,
-0.794
],
[
1.4616,
-0.6712,
0.9978
],
[
-1.3899,
1.0985,
-1.5788
],
[
-0.0795,
1.5048,
-1.631
],
[
-4.2525,
-1.7569,
2.709
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
10.0631,
0,
0
],
[
0,
4.7946,
0
],
[
0,
0,
6.035
]
] | {
"object": {
"SMILES": "F/C(=C/c1ccc2ccccc2c1)C1CC1",
"gap": 4.4191289321200005
},
"node": null
} |
[
[
4.8256,
4.6413,
-4.6863
],
[
5.3083,
5.3957,
3.0571
],
[
6.1561,
7.7681,
2.7532
],
[
4.3028,
3.5647,
-4.0987
],
[
3.4631,
3.5837,
-2.8514
],
[
4.0468,
2.7287,
-1.697
],
[
6.581,
2.5677,
-1.3716
],
[
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.4986999999999995,
0,
0
],
[
0,
7.054500000000001,
0
],
[
0,
0,
9.6702
]
] | {
"object": {
"SMILES": "C=CCCC1=CSC2=N[C@H](C(C)C)C(=O)N12",
"gap": 4.911655001525
},
"node": null
} |
[
[
7.8412,
0.6338,
0.8603
],
[
7.6136,
-8.1535,
-1.0403
],
[
5.7795,
-6.6307,
-1.8597
],
[
6.567,
0.8187,
0.5146
],
[
6.0289,
0.6831,
-0.8841
],
[
4.9278,
-0.3997,
-1.0099
],
[
7.2945,
-6.788,
-1.6669
],
[... | [
6,
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,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
5.9754000000000005,
0,
0
],
[
0,
10.5882,
0
],
[
0,
0,
4.5463
]
] | {
"object": {
"SMILES": "C=CCCc1n[nH]/c(=N\\[C@H](C(=O)O)C(C)C)o1",
"gap": 5.978341295485
},
"node": null
} |
[
[
2.6111,
-1.4773,
-0.2804
],
[
2.7142,
-0.3211,
-0.9371
],
[
9.0963,
2.3849,
0.3206
],
[
8.9385,
1.2493,
1.3432
],
[
3.597,
0.8161,
-0.4944
],
[
7.7188,
2.8823,
-0.1496
],
[
8.0042,
0.1709,
0.7921
],
[
... | [
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
] | [
[
7.954899999999999,
0,
0
],
[
0,
5.8807,
0
],
[
0,
0,
5.807
]
] | {
"object": {
"SMILES": "C=CC[C@H](O[C@H]1CCCCO1)C(=O)O",
"gap": 7.066796697485
},
"node": null
} |
[
[
3.6277,
0.2123,
0.1206
],
[
2.9252,
-1.0044,
0.75
],
[
-4.255,
-0.0906,
-0.1426
],
[
-3.2974,
0.9507,
-0.2176
],
[
-3.8537,
-1.4067,
-0.2037
],
[
-1.9588,
0.6567,
-0.3489
],
[
-0.6899,
-3.3744,
-0.5525
],... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
9.9167,
0,
0
],
[
0,
6.3951,
0
],
[
0,
0,
2.9336
]
] | {
"object": {
"SMILES": "CC/C(F)=C\\c1ccc2ccccc2c1",
"gap": 4.49532081026
},
"node": null
} |
[
[
0.9853,
-0.4905,
1.0428
],
[
6.3254,
-1.6827,
0.4564
],
[
4.6243,
-2.4612,
-1.1063
],
[
6.5231,
-3.1396,
0.8774
],
[
4.8912,
-3.8857,
-0.6315
],
[
2.0467,
-0.9671,
0.0323
],
[
1.429,
-1.1179,
-1.3556
],
... | [
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,
1,
1
] | [
[
7.406,
0,
0
],
[
0,
6.1045,
0
],
[
0,
0,
4.112399999999999
]
] | {
"object": {
"SMILES": "C[C@H](/N=C(/O)N1CCOCC1)[C](O)[N]N",
"gap": 6.03004292708
},
"node": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.