position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-4.30592155456543,
-0.03834448382258415,
0.5092674493789673
],
[
-3.889880657196045,
0.6889591217041016,
1.2121230363845825
],
[
-4.60098934173584,
-0.9427977204322815,
1.0479074716567993
],
[
-5.179018974304199,
0.389... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
7,
1,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.85318374633789,
0,
0
],
[
0,
6.606911659240723,
0
],
[
0,
0,
4.689022064208984
]
]
] | [
{
"SMILES": "COc1ccc(CC[NH2+]CC(O)c2ccccc2)cc1",
"geom_id": 131154800,
"energy": -58.25794485,
"charge": 1,
"totalconfs": 385,
"uniqueconfs": 165,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.24973
}
] |
[
[
[
2.386176109313965,
1.784826397895813,
-2.1187121868133545
],
[
1.0229521989822388,
1.6827083826065063,
-1.5118194818496704
],
[
0.03751394525170326,
0.9023895859718323,
-2.108354091644287
],
[
-1.2288028001785278,
0.81... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.969829559326172,
0,
0
],
[
0,
7.140102386474609,
0
],
[
0,
0,
5.500665664672852
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1",
"geom_id": 119218641,
"energy": -72.04091355,
"charge": 0,
"totalconfs": 220,
"uniqueconfs": 30,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.63662
}
] |
[
[
[
0.5845451951026917,
2.7315618991851807,
-0.7482455968856812
],
[
0.3730613887310028,
1.764507532119751,
-0.044430188834667206
],
[
1.1963917016983032,
0.6693786382675171,
-0.006474511232227087
],
[
1.084549903869629,
0... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
1,
6,
1,
6,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.439962387084961,
0,
0
],
[
0,
6.900811195373535,
0
],
[
0,
0,
4.018421649932861
]
]
] | [
{
"SMILES": "O=C(NCCCN1CCOCC1)NC1CCCCC1",
"geom_id": 108238192,
"energy": -60.72247887,
"charge": 0,
"totalconfs": 170,
"uniqueconfs": 132,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.5834
}
] |
[
[
[
3.486943244934082,
3.521315336227417,
0.7781001925468445
],
[
4.182944297790527,
2.4904086589813232,
1.6573381423950195
],
[
3.2797136306762695,
1.3010915517807007,
1.9848136901855469
],
[
2.8892688751220703,
0.5779516... | [
[
6,
6,
6,
7,
6,
7,
6,
7,
6,
6,
6,
8,
7,
6,
8,
6,
1,
1,
1,
16,
6,
6,
8,
7,
1,
6,
1,
1,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1... | [
[
[
10.60891342163086,
0,
0
],
[
0,
8.702235221862793,
0
],
[
0,
0,
7.728364944458008
]
]
] | [
{
"SMILES": "CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCC(c3ccccc3)N(C)C)nc(CC(C)C)nc21",
"geom_id": 119006789,
"energy": -107.17054623,
"charge": 0,
"totalconfs": 2258,
"uniqueconfs": 337,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.08526
}
] |
[
[
[
-3.7768938541412354,
-2.104764699935913,
-0.41782310605049133
],
[
-3.596252202987671,
-0.8227199912071228,
-0.042168065905570984
],
[
-4.64861536026001,
-0.16212746500968933,
0.5615817308425903
],
[
-4.473962783813477,
... | [
[
9,
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
6,
7,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
17,
1,
1,
1
]
] | [
[
[
11.738224029541016,
0,
0
],
[
0,
4.921327590942383,
0
],
[
0,
0,
4.498115539550781
]
]
] | [
{
"SMILES": "Fc1cccc(Cl)c1CSc1nnc2ccccn12",
"geom_id": 99578424,
"energy": -53.72350369,
"charge": 0,
"totalconfs": 36,
"uniqueconfs": 24,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.17605
}
] |
[
[
[
-3.0364444255828857,
-2.1573939323425293,
0.6295586824417114
],
[
-3.4542834758758545,
-0.9357803463935852,
-0.01071462407708168
],
[
-2.6062378883361816,
0.07507570832967758,
-0.18530043959617615
],
[
-1.3669313192367554,
... | [
[
6,
7,
6,
7,
6,
7,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.643949508666992,
0,
0
],
[
0,
6.487183570861816,
0
],
[
0,
0,
2.6779069900512695
]
]
] | [
{
"SMILES": "CN(C)C=Nc1nonc1-c1ccccc1",
"geom_id": 105261934,
"energy": -45.36133959,
"charge": 0,
"totalconfs": 68,
"uniqueconfs": 4,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.93355
}
] |
[
[
[
-4.114799976348877,
-1.452043056488037,
-1.880403995513916
],
[
-3.833871603012085,
-0.07895531505346298,
-1.2777692079544067
],
[
-3.631566047668457,
-0.12899324297904968,
0.12329774349927902
],
[
-2.444500207901001,
... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
7,
6,
1,
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
10.343175888061523,
0,
0
],
[
0,
5.91059684753418,
0
],
[
0,
0,
6.64819860458374
]
]
] | [
{
"SMILES": "CCOc1cccc(C(=O)N2CCCCC2c2cccnc2)c1",
"geom_id": 100747247,
"energy": -65.91135649,
"charge": 0,
"totalconfs": 260,
"uniqueconfs": 153,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.08387
}
] |
[
[
[
-0.4269818961620331,
-0.5920843482017517,
2.25097918510437
],
[
-1.0787279605865479,
-0.8699681758880615,
1.2724121809005737
],
[
-0.7673683166503906,
-1.8432897329330444,
0.41835930943489075
],
[
0.41591203212738037,
... | [
[
8,
6,
8,
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.637252807617188,
0,
0
],
[
0,
6.884173393249512,
0
],
[
0,
0,
5.564092636108398
]
]
] | [
{
"SMILES": "O=C(OCc1cc(-c2ccccc2)no1)c1ccc2ccccc2n1",
"geom_id": 122977802,
"energy": -67.96737287,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 44,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.33559
}
] |
[
[
[
-3.1373603343963623,
-2.508730411529541,
-0.14369787275791168
],
[
-2.751499652862549,
-1.0687155723571777,
-0.043515756726264954
],
[
-1.4718375205993652,
-0.6490721106529236,
-0.337070494890213
],
[
-1.1872695684432983,
... | [
[
6,
6,
6,
6,
7,
16,
7,
6,
6,
6,
1,
1,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.721796989440918,
0,
0
],
[
0,
6.643250465393066,
0
],
[
0,
0,
4.689443588256836
]
]
] | [
{
"SMILES": "Cc1ccc2nsnc2c1NC(=O)COc1ccccc1",
"geom_id": 111496868,
"energy": -58.90988294,
"charge": 0,
"totalconfs": 101,
"uniqueconfs": 9,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.79854
}
] |
[
[
[
-3.4336984157562256,
-3.7779788970947266,
-1.3287527561187744
],
[
-3.014693260192871,
-2.86118221282959,
-1.7355250120162964
],
[
-3.241532325744629,
-4.578670978546143,
-2.039041042327881
],
[
-2.7861876487731934,
-4... | [
[
6,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
8,
7,
6,
7,
8,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,... | [
[
[
11.875581741333008,
0,
0
],
[
0,
11.194369316101074,
0
],
[
0,
0,
8.569828987121582
]
]
] | [
{
"SMILES": "CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(Cc1cccnc1)C(=O)CCC(=O)Nc1cc(C)on1",
"geom_id": 96881770,
"energy": -109.62585081,
"charge": 0,
"totalconfs": 616,
"uniqueconfs": 133,
"degeneracy": 45,
"relativeenergy": 0,
"boltzmannweight": 0.43352
}
] |
[
[
[
-5.948796272277832,
-0.23714685440063477,
-0.0009343242272734642
],
[
-6.037383556365967,
-0.8606061935424805,
0.8856702446937561
],
[
-6.0370917320251465,
-0.8602010011672974,
-0.8878535628318787
],
[
-6.774909019470215,
... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
14.358034133911133,
0,
0
],
[
0,
4.422501564025879,
0
],
[
0,
0,
4.300468921661377
]
]
] | [
{
"SMILES": "CC(C)(C)n1cnc2cc(NC(=O)c3ccco3)ccc21",
"geom_id": 91824908,
"energy": -59.88357385,
"charge": 0,
"totalconfs": 392,
"uniqueconfs": 15,
"degeneracy": 63,
"relativeenergy": 0,
"boltzmannweight": 0.86628
}
] |
[
[
[
-7.076869487762451,
-3.943171977996826,
0.5235487818717957
],
[
-6.8656721115112305,
-2.6894373893737793,
1.3598859310150146
],
[
-7.74587345123291,
-2.041361093521118,
1.2949141263961792
],
[
-6.663812160491943,
-2.94... | [
[
6,
6,
1,
1,
8,
6,
8,
7,
6,
1,
1,
6,
7,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
14.542362213134766,
0,
0
],
[
0,
9.877700805664062,
0
],
[
0,
0,
6.010808944702148
]
]
] | [
{
"SMILES": "CCOC(=O)N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)CC1",
"geom_id": 96625011,
"energy": -104.9037794,
"charge": 0,
"totalconfs": 684,
"uniqueconfs": 181,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.13675
}
] |
[
[
[
-3.5644593238830566,
-1.0209901332855225,
1.8043158054351807
],
[
-3.336851119995117,
-0.9917715191841125,
0.6168265342712402
],
[
-3.5667226314544678,
0.0746338963508606,
-0.17655682563781738
],
[
-3.239867925643921,
... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
10.556787490844727,
0,
0
],
[
0,
7.766719818115234,
0
],
[
0,
0,
4.260615825653076
]
]
] | [
{
"SMILES": "O=C(CN1C(=O)NC2(CCc3ccccc3C2)C1=O)NCc1ccco1",
"geom_id": 96494836,
"energy": -75.50310101,
"charge": 0,
"totalconfs": 169,
"uniqueconfs": 162,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.08859
}
] |
[
[
[
-7.184711933135986,
-2.882788896560669,
0.36174851655960083
],
[
-6.3156585693359375,
-1.6700501441955566,
0.2224314659833908
],
[
-5.1393723487854,
-1.5546462535858154,
0.955108642578125
],
[
-4.346320629119873,
-0.42... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
16.19208335876465,
0,
0
],
[
0,
6.384146690368652,
0
],
[
0,
0,
3.7807934284210205
]
]
] | [
{
"SMILES": "Cc1ccc(CNC(=O)c2ccc(OCC3CCCO3)cc2)cc1",
"geom_id": 98600184,
"energy": -69.69348025,
"charge": 0,
"totalconfs": 1000,
"uniqueconfs": 205,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.05448
}
] |
[
[
[
-0.6892142295837402,
-4.059397220611572,
0.3063856363296509
],
[
-0.9319340586662292,
-3.0881946086883545,
1.16538667678833
],
[
0.05857139825820923,
-2.620850086212158,
2.19075345993042
],
[
0.16364307701587677,
-1.17... | [
[
6,
6,
6,
7,
6,
8,
7,
6,
8,
6,
1,
1,
8,
7,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
16,
8,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.652809143066406,
0,
0
],
[
0,
8.288204193115234,
0
],
[
0,
0,
5.941104888916016
]
]
] | [
{
"SMILES": "C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21",
"geom_id": 111131660,
"energy": -80.22829531,
"charge": 0,
"totalconfs": 455,
"uniqueconfs": 97,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.45326
}
] |
[
[
[
1.4878034591674805,
2.2487893104553223,
1.8361504077911377
],
[
1.4765948057174683,
3.276780605316162,
1.4698725938796997
],
[
1.7536277770996094,
2.217623710632324,
2.888944149017334
],
[
0.5061680674552917,
1.7978740... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
16,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.58560562133789,
0,
0
],
[
0,
6.195317268371582,
0
],
[
0,
0,
4.919078826904297
]
]
] | [
{
"SMILES": "COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1",
"geom_id": 103737701,
"energy": -60.11902584,
"charge": 0,
"totalconfs": 573,
"uniqueconfs": 112,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.48833
}
] |
[
[
[
-2.129329204559326,
-0.6474158763885498,
1.7944456338882446
],
[
-2.0629844665527344,
-1.1113934516906738,
0.6751609444618225
],
[
-1.0988612174987793,
-2.040309429168701,
0.32884928584098816
],
[
-0.5119861960411072,
... | [
[
8,
6,
7,
6,
1,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
... | [
[
[
13.002023696899414,
0,
0
],
[
0,
7.921945571899414,
0
],
[
0,
0,
4.535363674163818
]
]
] | [
{
"SMILES": "O=C(Nc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"geom_id": 95468555,
"energy": -70.82092614,
"charge": 0,
"totalconfs": 73,
"uniqueconfs": 42,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.13031
}
] |
[
[
[
-3.085655450820923,
-0.39264628291130066,
-0.7063422799110413
],
[
-3.0402095317840576,
-0.4859403669834137,
0.489936500787735
],
[
-3.2122957706451416,
0.5667352080345154,
1.308139443397522
],
[
-3.461742877960205,
1.... | [
[
8,
6,
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
1,
1,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.90271520614624,
0,
0
],
[
0,
6.555724143981934,
0
],
[
0,
0,
5.137458324432373
]
]
] | [
{
"SMILES": "O=C(CCc1ccccc1)OCC(=O)c1ccc(Br)cc1",
"geom_id": 112496801,
"energy": -60.3247099,
"charge": 0,
"totalconfs": 283,
"uniqueconfs": 101,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.38209
}
] |
[
[
[
-6.024607181549072,
-0.42316967248916626,
0.22943609952926636
],
[
-5.884422779083252,
-0.8593010306358337,
1.2231866121292114
],
[
-5.092216968536377,
0.6036758422851562,
-0.019671931862831116
],
[
-3.773141860961914,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.825567245483398,
0,
0
],
[
0,
4.45870304107666,
0
],
[
0,
0,
1.77630615234375
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)Nc2nccs2)cc1",
"geom_id": 98928942,
"energy": -45.88350068,
"charge": 0,
"totalconfs": 75,
"uniqueconfs": 9,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.58228
}
] |
[
[
[
-1.4615929126739502,
0.7100610733032227,
2.3874449729919434
],
[
-0.8281380534172058,
1.5571364164352417,
2.639113426208496
],
[
-1.7264492511749268,
0.143230602145195,
3.281916379928589
],
[
-2.37402081489563,
1.04858... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
16,
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
8,
1,
1,
1,
1,
16,
1,
1
]
] | [
[
[
9.427593231201172,
0,
0
],
[
0,
8.831500053405762,
0
],
[
0,
0,
6.3098320960998535
]
]
] | [
{
"SMILES": "COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1",
"geom_id": 106968703,
"energy": -81.38621698,
"charge": 0,
"totalconfs": 540,
"uniqueconfs": 112,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.65192
}
] |
[
[
[
0.9934325814247131,
3.199016571044922,
-1.4246556758880615
],
[
-0.013866209425032139,
3.620105743408203,
-0.3550098240375519
],
[
-0.31787484884262085,
2.5476441383361816,
0.5620444416999817
],
[
-1.2803720235824585,
... | [
[
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.382644653320312,
0,
0
],
[
0,
7.793481826782227,
0
],
[
0,
0,
4.629969596862793
]
]
] | [
{
"SMILES": "CCN/N=C(\\Cc1nc2ccccc2[nH]1)c1ccccc1",
"geom_id": 112828708,
"energy": -57.26548032,
"charge": 0,
"totalconfs": 198,
"uniqueconfs": 41,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.53185
}
] |
[
[
[
-0.1871805638074875,
-5.282674789428711,
-0.4218945801258087
],
[
-0.18247273564338684,
-5.908652305603027,
-1.3105251789093018
],
[
-0.22875048220157623,
-3.8094584941864014,
-0.8076194524765015
],
[
-0.24185168743133545,
... | [
[
6,
1,
6,
6,
1,
1,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
8,
7,
6,
8,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
12.507234573364258,
0,
0
],
[
0,
9.309700012207031,
0
],
[
0,
0,
5.4918012619018555
]
]
] | [
{
"SMILES": "CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(Cc3ccccc3)C(=O)C21",
"geom_id": 95900996,
"energy": -87.75038996,
"charge": 0,
"totalconfs": 324,
"uniqueconfs": 148,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.40811
}
] |
[
[
[
0.870841920375824,
-2.0730996131896973,
2.0160350799560547
],
[
2.1034553050994873,
-1.561937689781189,
1.2831120491027832
],
[
2.3221397399902344,
-2.1698355674743652,
0.39869630336761475
],
[
2.9717864990234375,
-1.5... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
1,
1,
16,
6,
7,
6,
7,
6,
6,
1,
6,
1,
1,
1,
7,
1,
1,
1,
1,
1
]
] | [
[
[
7.674632549285889,
0,
0
],
[
0,
5.451033115386963,
0
],
[
0,
0,
4.660874366760254
]
]
] | [
{
"SMILES": "CCOC(=O)CSc1cc(C)nc(N)n1",
"geom_id": 104188120,
"energy": -46.08929902,
"charge": 0,
"totalconfs": 167,
"uniqueconfs": 38,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.44072
}
] |
[
[
[
2.5726470947265625,
1.7561891078948975,
1.2283505201339722
],
[
1.9050525426864624,
2.0961999893188477,
0.26665279269218445
],
[
0.5826409459114075,
2.328559398651123,
0.35772809386253357
],
[
-0.3441077768802643,
2.65... | [
[
8,
6,
7,
6,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
9,
1,
8,
1,
6,
1,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,... | [
[
[
12.772647857666016,
0,
0
],
[
0,
6.971014976501465,
0
],
[
0,
0,
5.139771938323975
]
]
] | [
{
"SMILES": "O=C(CCn1nnc2ccccc21)N1CCC(O)(c2cccc(F)c2)CC1",
"geom_id": 104736898,
"energy": -78.12532729,
"charge": 0,
"totalconfs": 123,
"uniqueconfs": 116,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.19141
}
] |
[
[
[
-2.860091209411621,
-2.6880714893341064,
-0.00009552339906804264
],
[
-1.8331681489944458,
-2.044484853744507,
-0.00014167030167300254
],
[
-1.7101367712020874,
-0.6926729679107666,
0.0006625112146139145
],
[
-2.743494510650... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
12.261689186096191,
0,
0
],
[
0,
7.532367706298828,
0
],
[
0,
0,
1.7805132865905762
]
]
] | [
{
"SMILES": "O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1F",
"geom_id": 104618984,
"energy": -62.42768415,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 8,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.99577
}
] |
[
[
[
2.6557915210723877,
3.031132459640503,
1.314676284790039
],
[
2.298208236694336,
2.167837142944336,
0.5338735580444336
],
[
3.1498749256134033,
1.2774474620819092,
-0.014505142346024513
],
[
2.8503096103668213,
0.27770... | [
[
8,
6,
7,
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
8,
6,
1,
6,
1,
8,
1,
1,
1,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
17,
1,
1,
6,
6,
1,
1... | [
[
[
14.349742889404297,
0,
0
],
[
0,
8.112987518310547,
0
],
[
0,
0,
3.9699134826660156
]
]
] | [
{
"SMILES": "O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2",
"geom_id": 112456360,
"energy": -81.68315444,
"charge": 0,
"totalconfs": 121,
"uniqueconfs": 55,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.19313
}
] |
[
[
[
-0.23405322432518005,
-2.4250612258911133,
-0.7598232626914978
],
[
0.00214966363273561,
-1.6523231267929077,
0.1467667520046234
],
[
1.1795966625213623,
-1.7003705501556396,
0.8395793437957764
],
[
1.642996907234192,
... | [
[
8,
6,
7,
6,
1,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
1,
17,
17,
1,
... | [
[
[
14.643491744995117,
0,
0
],
[
0,
6.170832633972168,
0
],
[
0,
0,
4.7511725425720215
]
]
] | [
{
"SMILES": "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1",
"geom_id": 123724146,
"energy": -70.15543472,
"charge": 0,
"totalconfs": 216,
"uniqueconfs": 179,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.21487
}
] |
[
[
[
-7.332646369934082,
-1.129772663116455,
-0.44887545704841614
],
[
-6.9233856201171875,
0.2235765904188156,
-1.022817611694336
],
[
-6.091907024383545,
0.9585102200508118,
-0.1459033191204071
],
[
-4.781251430511475,
0.... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
8,
1,
6,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.377520561218262,
0,
0
],
[
0,
6.070356369018555,
0
],
[
0,
0,
5.703605651855469
]
]
] | [
{
"SMILES": "CCOc1ccc(N=CC2=C(O)CC(c3ccco3)CC2=O)cc1",
"geom_id": 111537304,
"energy": -69.56737004,
"charge": 0,
"totalconfs": 162,
"uniqueconfs": 13,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.19538
}
] |
[
[
[
-0.4962690472602844,
-1.506885051727295,
2.3494434356689453
],
[
-0.10250292718410492,
-1.4878005981445312,
0.9183180332183838
],
[
1.121146321296692,
-1.5571303367614746,
0.3454916477203369
],
[
0.9430932998657227,
-1... | [
[
6,
6,
6,
6,
8,
7,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.025306701660156,
0,
0
],
[
0,
6.283902645111084,
0
],
[
0,
0,
5.129542350769043
]
]
] | [
{
"SMILES": "Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1",
"geom_id": 96628570,
"energy": -58.17845696,
"charge": 0,
"totalconfs": 186,
"uniqueconfs": 35,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.46524
}
] |
[
[
[
-7.024973392486572,
-0.1814068853855133,
0.6232929229736328
],
[
-7.17596435546875,
0.755893886089325,
0.07876387238502502
],
[
-5.947790622711182,
-0.9174247980117798,
0.09485192596912384
],
[
-4.709240913391113,
-0.3... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
6,
8,
7,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,... | [
[
[
12.617359161376953,
0,
0
],
[
0,
11.197486877441406,
0
],
[
0,
0,
5.289600372314453
]
]
] | [
{
"SMILES": "COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)c(OC)c1",
"geom_id": 105019134,
"energy": -83.63179016,
"charge": 0,
"totalconfs": 641,
"uniqueconfs": 279,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.19169
}
] |
[
[
[
-2.9067773818969727,
-2.8435800075531006,
-1.1859815120697021
],
[
-2.8208792209625244,
-1.9091169834136963,
-1.7493157386779785
],
[
-2.297585964202881,
-2.7165443897247314,
0.07884782552719116
],
[
-0.9739674925804138,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
7,
7,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,... | [
[
[
11.950699806213379,
0,
0
],
[
0,
7.301473140716553,
0
],
[
0,
0,
6.119091987609863
]
]
] | [
{
"SMILES": "COc1ccc(CC2(CO)CCN(Cc3c(C)nn(C(C)C)c3C)CC2)cc1",
"geom_id": 101657218,
"energy": -84.0500256,
"charge": 0,
"totalconfs": 812,
"uniqueconfs": 207,
"degeneracy": 48,
"relativeenergy": 0,
"boltzmannweight": 0.5509
}
] |
[
[
[
3.5225486755371094,
0.539237380027771,
2.877139091491699
],
[
4.602116107940674,
0.5120376348495483,
3.0168402194976807
],
[
3.233668327331543,
-0.4919404089450836,
1.9681875705718994
],
[
1.9217023849487305,
-0.738109... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
8,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,... | [
[
[
13.17735481262207,
0,
0
],
[
0,
8.670848846435547,
0
],
[
0,
0,
6.855034828186035
]
]
] | [
{
"SMILES": "COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N2CCCC2)cc1OC",
"geom_id": 100573000,
"energy": -96.6205103,
"charge": 0,
"totalconfs": 334,
"uniqueconfs": 47,
"degeneracy": 41,
"relativeenergy": 0,
"boltzmannweight": 0.60636
}
] |
[
[
[
-4.446529388427734,
-1.1836140155792236,
0.4881168603897095
],
[
-3.3038923740386963,
-0.4716682732105255,
0.17607472836971283
],
[
-2.0506064891815186,
-1.0702433586120605,
0.25598713755607605
],
[
-0.8887306451797485,
... | [
[
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.17754077911377,
0,
0
],
[
0,
6.700360298156738,
0
],
[
0,
0,
2.747913360595703
]
]
] | [
{
"SMILES": "Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2",
"geom_id": 91135088,
"energy": -48.01675496,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.461700201034546,
-3.8062024116516113,
-1.212414026260376
],
[
-1.711434245109558,
-2.586516857147217,
-1.2673397064208984
],
[
-2.090172052383423,
-1.4101914167404175,
-1.8029356002807617
],
[
-1.0555704832077026,
-... | [
[
6,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
6,
7,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,... | [
[
[
11.841041564941406,
0,
0
],
[
0,
8.442498207092285,
0
],
[
0,
0,
6.38408088684082
]
]
] | [
{
"SMILES": "Cn1cc(CN2CCCCC2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1",
"geom_id": 104136424,
"energy": -82.37346808,
"charge": 0,
"totalconfs": 275,
"uniqueconfs": 144,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.16973
}
] |
[
[
[
-0.6889082193374634,
-3.6839659214019775,
-1.330752968788147
],
[
-0.9148171544075012,
-2.4330992698669434,
-0.5673156380653381
],
[
-0.04806004837155342,
-1.5915629863739014,
0.06277791410684586
],
[
1.3181308507919312,
... | [
[
6,
6,
6,
7,
6,
8,
6,
7,
6,
8,
6,
7,
6,
8,
1,
1,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,... | [
[
[
10.727865219116211,
0,
0
],
[
0,
8.483892440795898,
0
],
[
0,
0,
6.031708717346191
]
]
] | [
{
"SMILES": "Cc1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C",
"geom_id": 99111752,
"energy": -95.11829765,
"charge": 0,
"totalconfs": 582,
"uniqueconfs": 177,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.24404
}
] |
[
[
[
-4.673278331756592,
-0.4596801996231079,
-0.40829142928123474
],
[
-3.5106852054595947,
-0.7908288240432739,
-0.26621192693710327
],
[
-2.381596803665161,
0.10067791491746902,
-0.23054243624210358
],
[
-1.215126872062683,
... | [
[
8,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
9,
9,
9,
1,
6,
6,
6,
6,
6,
16,
1,
1,
1,
8,
1,
6,
9,
9,
9
]
] | [
[
[
10.429186820983887,
0,
0
],
[
0,
7.801155090332031,
0
],
[
0,
0,
3.740419387817383
]
]
] | [
{
"SMILES": "O=C(/C(N=Nc1cccc(C(F)(F)F)c1)=C(/O)c1cccs1)C(F)(F)F",
"geom_id": 106266240,
"energy": -81.78664224,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 6,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.76386
}
] |
[
[
[
-5.972239971160889,
-0.053657203912734985,
-1.2647862434387207
],
[
-5.791177272796631,
1.0174182653427124,
-1.3062994480133057
],
[
-5.538409233093262,
-0.5130154490470886,
-2.149662494659424
],
[
-7.0453410148620605,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
7,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
12.765840530395508,
0,
0
],
[
0,
4.7582550048828125,
0
],
[
0,
0,
4.307252883911133
]
]
] | [
{
"SMILES": "CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1",
"geom_id": 92117236,
"energy": -52.98658331,
"charge": 0,
"totalconfs": 91,
"uniqueconfs": 17,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.41683
}
] |
[
[
[
-0.5764418244361877,
-3.614255666732788,
-0.41913744807243347
],
[
0.5924767255783081,
-3.5668864250183105,
-0.09548470377922058
],
[
1.5605254173278809,
-3.0817620754241943,
-0.89780592918396
],
[
2.499537467956543,
-... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
6,
1,
1,
16,
6,
7,
6,
6,
6,
7,
6,
9,
9,
9,
1,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1... | [
[
[
10.790301322937012,
0,
0
],
[
0,
8.675047874450684,
0
],
[
0,
0,
6.208748817443848
]
]
] | [
{
"SMILES": "O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1",
"geom_id": 109811048,
"energy": -93.51061539,
"charge": 0,
"totalconfs": 215,
"uniqueconfs": 113,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.48301
}
] |
[
[
[
6.052789211273193,
1.5459320545196533,
-0.19024352729320526
],
[
5.126835823059082,
0.40032342076301575,
-0.455642968416214
],
[
5.568554401397705,
-0.7937986850738525,
-0.9943429231643677
],
[
4.690236568450928,
-1.84... | [
[
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
7,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.752622604370117,
0,
0
],
[
0,
6.477397918701172,
0
],
[
0,
0,
4.975981712341309
]
]
] | [
{
"SMILES": "Cc1cccc2c1OCC/C2=N\\NC(=O)COc1ccccc1Cl",
"geom_id": 102888100,
"energy": -69.80672351,
"charge": 0,
"totalconfs": 173,
"uniqueconfs": 59,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.40205
}
] |
[
[
[
1.8283536434173584,
2.4544458389282227,
-0.5369470715522766
],
[
1.6891318559646606,
1.2811545133590698,
-0.259971559047699
],
[
2.820594549179077,
0.4003933072090149,
0.09446483850479126
],
[
2.6828854084014893,
-0.62... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
8,
1,
1,
1,
1
]
] | [
[
[
11.872200965881348,
0,
0
],
[
0,
4.717632293701172,
0
],
[
0,
0,
3.347532033920288
]
]
] | [
{
"SMILES": "O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O",
"geom_id": 107651360,
"energy": -55.6129186,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.76081
}
] |
[
[
[
-0.3259914815425873,
-2.2441823482513428,
-1.3623541593551636
],
[
-0.700145423412323,
-1.5262532234191895,
-0.4586092531681061
],
[
-1.9160068035125732,
-0.7676082849502563,
-0.35790756344795227
],
[
-2.199561357498169,
... | [
[
8,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
12.560297012329102,
0,
0
],
[
0,
5.366966247558594,
0
],
[
0,
0,
4.900135040283203
]
]
] | [
{
"SMILES": "O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1",
"geom_id": 106163137,
"energy": -60.58455592,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.84269
}
] |
[
[
[
-5.19102144241333,
-1.789156436920166,
-0.8899319767951965
],
[
-3.8951356410980225,
-1.2923696041107178,
-0.6737191677093506
],
[
-3.7469003200531006,
0.013738756999373436,
-0.27274271845817566
],
[
-4.816211700439453,
... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.944687843322754,
0,
0
],
[
0,
6.5117597579956055,
0
],
[
0,
0,
4.539881706237793
]
]
] | [
{
"SMILES": "COc1ccccc1N1CCN(/N=C\\c2ccccc2)CC1",
"geom_id": 108325939,
"energy": -62.05115719,
"charge": 0,
"totalconfs": 447,
"uniqueconfs": 90,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.12575
}
] |
[
[
[
0.48937076330184937,
1.1241551637649536,
2.6983442306518555
],
[
-0.5207118988037109,
2.22432279586792,
2.409796953201294
],
[
-1.2430492639541626,
2.318962812423706,
3.223207712173462
],
[
-0.006675072014331818,
3.177... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
1,
1,
1,
1,
16,
6,
7,
6,
6,
6,
6,
6,
7,
1,
1,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.83950138092041,
0,
0
],
[
0,
7.032751083374023,
0
],
[
0,
0,
6.821686744689941
]
]
] | [
{
"SMILES": "CCOC(=O)C(C)Sc1nc(-c2cccs2)ccc1C#N",
"geom_id": 92775298,
"energy": -59.70348238,
"charge": 0,
"totalconfs": 235,
"uniqueconfs": 66,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.54738
}
] |
[
[
[
4.231815814971924,
2.3098509311676025,
1.118074655532837
],
[
4.123950958251953,
0.9635401368141174,
0.6336453557014465
],
[
3.047879695892334,
0.39506995677948,
0.03936413303017616
],
[
3.438950300216675,
-0.907764136... | [
[
6,
7,
6,
6,
6,
7,
1,
17,
6,
8,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.70266056060791,
0,
0
],
[
0,
5.124078750610352,
0
],
[
0,
0,
3.9813907146453857
]
]
] | [
{
"SMILES": "Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2ccco2)CC1",
"geom_id": 102619664,
"energy": -66.11730657,
"charge": 0,
"totalconfs": 80,
"uniqueconfs": 21,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.27769
}
] |
[
[
[
-4.831485271453857,
-0.9993374347686768,
-0.00010223130084341392
],
[
-3.7399368286132812,
-1.852217674255371,
0.0031785492319613695
],
[
-2.4577720165252686,
-1.3390064239501953,
0.0032279090955853462
],
[
-2.24580311775207... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
6,
7,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.470958709716797,
0,
0
],
[
0,
5.664447784423828,
0
],
[
0,
0,
0.011851752176880836
]
]
] | [
{
"SMILES": "c1ccc(-c2csc(-n3cccn3)n2)cc1",
"geom_id": 116405558,
"energy": -42.28429629,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.98662
}
] |
[
[
[
-0.3574632406234741,
-2.555259943008423,
0.14490166306495667
],
[
-0.33658602833747864,
-1.329343318939209,
0.17917940020561218
],
[
0.887478768825531,
-0.5624280571937561,
0.3782726228237152
],
[
0.8690391778945923,
0... | [
[
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.571773529052734,
0,
0
],
[
0,
5.261058330535889,
0
],
[
0,
0,
3.112062931060791
]
]
] | [
{
"SMILES": "O=c1c2c([nH]c3ccccc13)CCCCC2",
"geom_id": 122571551,
"energy": -44.64848793,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.98496
}
] |
[
[
[
-3.068966865539551,
-4.061901569366455,
0.014308220706880093
],
[
-3.4544458389282227,
-5.054013729095459,
0.23486904799938202
],
[
-2.0321056842803955,
-4.155125617980957,
-0.3017262816429138
],
[
-3.1019299030303955,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
9,
6,
8,
6,
6,
7,
6,
7,
6,
6,
6,
6,
1,
17,
1,
1,
1,
9,
1,
1,
1,
1,
1
]
] | [
[
[
11.48381519317627,
0,
0
],
[
0,
9.668184280395508,
0
],
[
0,
0,
4.220568656921387
]
]
] | [
{
"SMILES": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F",
"geom_id": 85188780,
"energy": -81.79876474,
"charge": 0,
"totalconfs": 334,
"uniqueconfs": 158,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.19603
}
] |
[
[
[
-2.2812886238098145,
-2.6878209114074707,
1.3209484815597534
],
[
-2.8485124111175537,
-3.138503074645996,
0.5017083883285522
],
[
-1.5597490072250366,
-1.560987949371338,
0.8844479918479919
],
[
-2.2403218746185303,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.759145736694336,
0,
0
],
[
0,
5.999321937561035,
0
],
[
0,
0,
3.5805680751800537
]
]
] | [
{
"SMILES": "COc1ccccc1N1C(=O)c2cccnc2C1=O",
"geom_id": 117847701,
"energy": -53.13216893,
"charge": 0,
"totalconfs": 20,
"uniqueconfs": 3,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.93478
}
] |
[
[
[
-3.6527047157287598,
-0.7603596448898315,
-0.44903141260147095
],
[
-2.6436007022857666,
0.04469044879078865,
-0.11295654624700546
],
[
-2.3313398361206055,
1.1150444746017456,
-0.9344139099121094
],
[
-1.2689896821975708,
... | [
[
9,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
7,
1,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.462528228759766,
0,
0
],
[
0,
6.923336029052734,
0
],
[
0,
0,
4.619263172149658
]
]
] | [
{
"SMILES": "Fc1ccc(C[NH2+]CCc2ccccc2)cc1",
"geom_id": 131231078,
"energy": -48.01250571,
"charge": 1,
"totalconfs": 109,
"uniqueconfs": 31,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.75575
}
] |
[
[
[
3.4403152465820312,
1.222448706626892,
2.3650622367858887
],
[
4.502918720245361,
1.45354425907135,
2.4227793216705322
],
[
2.997023582458496,
1.7918940782546997,
1.1543469429016113
],
[
1.6700201034545898,
1.719509243... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
1,
6,
7,
6,
8,
6,
1,
1,
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
9.762535095214844,
0,
0
],
[
0,
6.160417556762695,
0
],
[
0,
0,
6.851511001586914
]
]
] | [
{
"SMILES": "COc1ccc(N2CCN(C(=O)COc3ncnc4ccccc34)CC2)cc1",
"geom_id": 98676193,
"energy": -80.12692008,
"charge": 0,
"totalconfs": 403,
"uniqueconfs": 156,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.2334
}
] |
[
[
[
-0.22017860412597656,
-3.0874528884887695,
1.7390893697738647
],
[
0.24889472126960754,
-2.491288661956787,
0.5011448264122009
],
[
-0.5853083729743958,
-2.205049514770508,
-0.5382281541824341
],
[
-0.11568217724561691,
... | [
[
6,
7,
6,
6,
6,
8,
7,
6,
8,
6,
1,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
8.755346298217773,
0,
0
],
[
0,
8.005302429199219,
0
],
[
0,
0,
5.250566482543945
]
]
] | [
{
"SMILES": "Cn1c(CNC(=O)CNC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O",
"geom_id": 113231786,
"energy": -78.70169706,
"charge": 0,
"totalconfs": 723,
"uniqueconfs": 191,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.14903
}
] |
[
[
[
-1.7787848711013794,
-2.9956369400024414,
0.026327861472964287
],
[
-0.9863055348396301,
-1.7294691801071167,
0.09139984846115112
],
[
0.2992452085018158,
-1.8575044870376587,
0.23891451954841614
],
[
1.1014280319213867,
... | [
[
6,
6,
7,
7,
6,
7,
1,
6,
1,
1,
6,
1,
8,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.245981216430664,
0,
0
],
[
0,
6.951079368591309,
0
],
[
0,
0,
2.992326021194458
]
]
] | [
{
"SMILES": "Cc1nnc(NCCO)c2ccccc12",
"geom_id": 94012111,
"energy": -43.00415003,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 16,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.65589
}
] |
[
[
[
-2.848396062850952,
0.33111512660980225,
-3.0039284229278564
],
[
-1.8406994342803955,
0.6472784876823425,
-2.717425584793091
],
[
-3.684962749481201,
0.19379569590091705,
-1.8772932291030884
],
[
-3.3013246059417725,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,... | [
[
[
10.432741165161133,
0,
0
],
[
0,
6.8237152099609375,
0
],
[
0,
0,
6.217092514038086
]
]
] | [
{
"SMILES": "COc1cc(/C=C(\\C#N)C(=O)NCc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1",
"geom_id": 103129240,
"energy": -93.02700695,
"charge": 0,
"totalconfs": 713,
"uniqueconfs": 63,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.00871
}
] |
[
[
[
-4.280277729034424,
-1.8044017553329468,
-1.4336267709732056
],
[
-5.297161102294922,
-1.9185141324996948,
-1.804769515991211
],
[
-3.9870805740356445,
-3.00512957572937,
-0.7550831437110901
],
[
-2.769676446914673,
-3... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
8,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
11.654451370239258,
0,
0
],
[
0,
10.788718223571777,
0
],
[
0,
0,
5.400824069976807
]
]
] | [
{
"SMILES": "COc1cccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)c1",
"geom_id": 91972847,
"energy": -85.2036789,
"charge": 0,
"totalconfs": 172,
"uniqueconfs": 39,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.54181
}
] |
[
[
[
3.3438079357147217,
1.842685580253601,
-0.9409934878349304
],
[
3.2947211265563965,
1.494953989982605,
-1.977961778640747
],
[
3.422022581100464,
0.7640456557273865,
-0.0415879525244236
],
[
2.4118192195892334,
-0.1630... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.657544136047363,
0,
0
],
[
0,
7.066220760345459,
0
],
[
0,
0,
5.839460372924805
]
]
] | [
{
"SMILES": "COc1ccc2[nH]cc(CCN3C(=O)CCC3=O)c2c1",
"geom_id": 103925537,
"energy": -58.39546081,
"charge": 0,
"totalconfs": 86,
"uniqueconfs": 14,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.78684
}
] |
[
[
[
-0.6194952130317688,
-3.4971327781677246,
0.6485768556594849
],
[
-0.6707586050033569,
-3.954331159591675,
-0.3374969959259033
],
[
0.3304370045661926,
-3.768024444580078,
1.1023550033569336
],
[
-1.422071099281311,
-3... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
7,
7,
6,
1,
6,... | [
[
[
14.875141143798828,
0,
0
],
[
0,
7.050890922546387,
0
],
[
0,
0,
5.560935020446777
]
]
] | [
{
"SMILES": "CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCCN2CCCC2=O)C1",
"geom_id": 105861644,
"energy": -84.47546341,
"charge": 0,
"totalconfs": 336,
"uniqueconfs": 152,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.2924
}
] |
[
[
[
-4.493575096130371,
-0.2196616530418396,
1.1048413515090942
],
[
-5.475363254547119,
-0.680084228515625,
1.0478715896606445
],
[
-3.8295512199401855,
-0.881335437297821,
1.6547240018844604
],
[
-3.9445745944976807,
0.0... | [
[
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
16,
7,
1,
1,
1,
1,
1
]
] | [
[
[
10.528823852539062,
0,
0
],
[
0,
4.586100101470947,
0
],
[
0,
0,
2.620906114578247
]
]
] | [
{
"SMILES": "CCN(N)C(=S)Nc1ccc(F)cc1",
"geom_id": 107559354,
"energy": -42.12250563,
"charge": 0,
"totalconfs": 102,
"uniqueconfs": 9,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.98585
}
] |
[
[
[
2.286428213119507,
2.7310426235198975,
0.0006888944772072136
],
[
2.8947107791900635,
1.4243429899215698,
0.000057509598264005035
],
[
2.172621726989746,
0.2970161736011505,
-0.00003583899888326414
],
[
0.867774486541748,
... | [
[
6,
7,
6,
7,
6,
8,
6,
6,
6,
6,
7,
8,
8,
8,
1,
1,
16,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
10.841211318969727,
0,
0
],
[
0,
6.365996360778809,
0
],
[
0,
0,
1.7781989574432373
]
]
] | [
{
"SMILES": "Cn1ccsc1=NC(=O)c1ccc([N+](=O)[O-])o1",
"geom_id": 101688875,
"energy": -51.03735403,
"charge": 0,
"totalconfs": 15,
"uniqueconfs": 3,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.97232
}
] |
[
[
[
-0.049041274935007095,
-3.221590995788574,
-2.0317459106445312
],
[
0.6697455048561096,
-3.3446545600891113,
-2.8489980697631836
],
[
0.6017478704452515,
-3.0991461277008057,
-0.7878880500793457
],
[
1.4467371702194214,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1... | [
[
[
10.299615859985352,
0,
0
],
[
0,
8.668899536132812,
0
],
[
0,
0,
5.76555061340332
]
]
] | [
{
"SMILES": "COc1ccc(CCN(C)c2ccc(S(=O)(=O)N3CCCC3)cn2)cc1OC",
"geom_id": 98625664,
"energy": -84.91346224,
"charge": 0,
"totalconfs": 669,
"uniqueconfs": 113,
"degeneracy": 37,
"relativeenergy": 0,
"boltzmannweight": 0.4416
}
] |
[
[
[
0.6412337422370911,
3.8070802688598633,
0.00750407949090004
],
[
1.0932154655456543,
2.6929452419281006,
0.005102269351482391
],
[
0.3859778642654419,
1.5015864372253418,
0.001760199200361967
],
[
1.2803884744644165,
0... | [
[
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
9,
9,
9,
1
]
] | [
[
[
11.156181335449219,
0,
0
],
[
0,
7.5255842208862305,
0
],
[
0,
0,
2.1481356620788574
]
]
] | [
{
"SMILES": "O=C1Cn2c(nc3ccccc32)N1c1cccc(C(F)(F)F)c1",
"geom_id": 106576811,
"energy": -66.46766553,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.5132
}
] |
[
[
[
1.2674051523208618,
0.7089887261390686,
-3.080173969268799
],
[
0.7282169461250305,
1.4091728925704956,
-1.881954312324524
],
[
1.4358232021331787,
2.027498960494995,
-0.8966307044029236
],
[
0.597627580165863,
2.55398... | [
[
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
8.28179931640625,
0,
0
],
[
0,
7.538071155548096,
0
],
[
0,
0,
7.3112945556640625
]
]
] | [
{
"SMILES": "Cc1cn(CCC(=O)Nc2ccccc2N2CCOCC2)c2ccccc12",
"geom_id": 105160465,
"energy": -76.81747938,
"charge": 0,
"totalconfs": 145,
"uniqueconfs": 58,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.40981
}
] |
[
[
[
-0.08494605123996735,
-1.6386631727218628,
-2.132166624069214
],
[
-1.0958203077316284,
-2.0100350379943848,
-1.1063354015350342
],
[
-2.317976713180542,
-1.4976894855499268,
-1.1226462125778198
],
[
-2.9560256004333496,
... | [
[
6,
6,
7,
7,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
7,
7,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,... | [
[
[
12.405845642089844,
0,
0
],
[
0,
7.410636901855469,
0
],
[
0,
0,
5.383782386779785
]
]
] | [
{
"SMILES": "Cc1ccn(CCC(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n1",
"geom_id": 92996037,
"energy": -79.62386862,
"charge": 0,
"totalconfs": 638,
"uniqueconfs": 131,
"degeneracy": 26,
"relativeenergy": 0,
"boltzmannweight": 0.27174
}
] |
[
[
[
-0.6488593220710754,
-1.107364296913147,
1.512758493423462
],
[
-0.624575674533844,
-1.0807139873504639,
0.2970232367515564
],
[
-1.4092947244644165,
-0.27073800563812256,
-0.43348804116249084
],
[
-1.3595032691955566,
... | [
[
8,
6,
7,
1,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
8,
7,
6,
1,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,... | [
[
[
12.447559356689453,
0,
0
],
[
0,
7.388506889343262,
0
],
[
0,
0,
6.0151519775390625
]
]
] | [
{
"SMILES": "O=C(NCC1CCCCC1)C1CCC(=O)N(CCc2cccc(F)c2)C1",
"geom_id": 95960059,
"energy": -78.56256279,
"charge": 0,
"totalconfs": 587,
"uniqueconfs": 568,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.08357
}
] |
[
[
[
2.904071807861328,
2.914684772491455,
1.0904020071029663
],
[
2.028438091278076,
2.5697782039642334,
1.6474766731262207
],
[
3.6578774452209473,
1.83266282081604,
0.5974740982055664
],
[
3.0380215644836426,
0.968493223... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
6,
7,
7,
6,
8,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.612800598144531,
0,
0
],
[
0,
7.326354503631592,
0
],
[
0,
0,
5.333035469055176
]
]
] | [
{
"SMILES": "COc1cc(/C=N/NC(=O)CCNC(=O)c2ccccc2Cl)ccc1O",
"geom_id": 104223463,
"energy": -77.30576835,
"charge": 0,
"totalconfs": 304,
"uniqueconfs": 166,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.26964
}
] |
[
[
[
0.1388780176639557,
2.0024306774139404,
1.5293515920639038
],
[
0.24992333352565765,
1.5528815984725952,
0.4062112271785736
],
[
-0.6904556751251221,
1.6562634706497192,
-0.5543832778930664
],
[
-0.5218748450279236,
1.... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
6,
7,
8,
6,
6,
1,
6,
6,
6,
6,
8,
1,
1,
1
]
] | [
[
[
13.74296760559082,
0,
0
],
[
0,
5.017179489135742,
0
],
[
0,
0,
3.910672187805176
]
]
] | [
{
"SMILES": "O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccco2)on1",
"geom_id": 107965663,
"energy": -60.2936802,
"charge": 0,
"totalconfs": 24,
"uniqueconfs": 10,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.50193
}
] |
[
[
[
5.4424896240234375,
0.8821446299552917,
0.6109041571617126
],
[
6.112509250640869,
1.7322274446487427,
0.49540844559669495
],
[
6.034455299377441,
-0.03374892845749855,
0.6922094821929932
],
[
4.827497959136963,
1.0119... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
1,
1,
6,
6,
7,
7,
6,
6,
6,
6,
7,
7,
16,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
... | [
[
[
11.258878707885742,
0,
0
],
[
0,
7.282150745391846,
0
],
[
0,
0,
6.398444175720215
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cccnc4)nn23)cc1",
"geom_id": 113310474,
"energy": -89.24377282,
"charge": 0,
"totalconfs": 319,
"uniqueconfs": 133,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.35042
}
] |
[
[
[
-5.971526622772217,
-1.2553459405899048,
0.11852192878723145
],
[
-5.534709453582764,
-2.201465129852295,
-0.18809804320335388
],
[
-6.11330509185791,
-1.2629034519195557,
1.1958657503128052
],
[
-5.064831733703613,
-0... | [
[
6,
1,
1,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
6,
16,
7,
6,
7,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
13.512420654296875,
0,
0
],
[
0,
6.634089469909668,
0
],
[
0,
0,
4.387164115905762
]
]
] | [
{
"SMILES": "CCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1",
"geom_id": 121263359,
"energy": -64.31671174,
"charge": 0,
"totalconfs": 133,
"uniqueconfs": 11,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.21268
}
] |
[
[
[
6.5051493644714355,
3.5497653484344482,
0.4106127917766571
],
[
6.088812351226807,
3.74691104888916,
1.403818130493164
],
[
6.4418840408325195,
2.182281494140625,
0.08550175279378891
],
[
5.221395492553711,
1.586192965... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
13.22774887084961,
0,
0
],
[
0,
9.752300262451172,
0
],
[
0,
0,
6.276238441467285
]
]
] | [
{
"SMILES": "COc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1",
"geom_id": 102780224,
"energy": -81.43369154,
"charge": 0,
"totalconfs": 366,
"uniqueconfs": 60,
"degeneracy": 29,
"relativeenergy": 0,
"boltzmannweight": 0.23333
}
] |
[
[
[
5.262120723724365,
1.1791341304779053,
0.04509511962532997
],
[
3.895939826965332,
0.5647462010383606,
0.03753601759672165
],
[
2.7847962379455566,
1.2791566848754883,
0.4685194194316864
],
[
1.5302293300628662,
0.7037... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
8,
6,
1,
1,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.5595703125,
0,
0
],
[
0,
5.632198810577393,
0
],
[
0,
0,
3.15048885345459
]
]
] | [
{
"SMILES": "Cc1ccc(-c2ccc(CCC(=O)O)o2)cc1",
"geom_id": 116412505,
"energy": -49.33075305,
"charge": 0,
"totalconfs": 285,
"uniqueconfs": 54,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.17008
}
] |
[
[
[
-4.5339531898498535,
-2.7590513229370117,
-0.7345240712165833
],
[
-5.4626784324646,
-3.3235621452331543,
-0.6667672395706177
],
[
-4.734792232513428,
-1.6018284559249878,
0.03858140483498573
],
[
-3.717801094055176,
-... | [
[
6,
1,
8,
6,
6,
6,
7,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
11.810774803161621,
0,
0
],
[
0,
5.725357532501221,
0
],
[
0,
0,
4.420782089233398
]
]
] | [
{
"SMILES": "COc1ccc2sc(NCc3ccccc3)nc2c1",
"geom_id": 115599512,
"energy": -52.4310325,
"charge": 0,
"totalconfs": 115,
"uniqueconfs": 41,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.27867
}
] |
[
[
[
-0.436072438955307,
-0.9779089689254761,
1.6702954769134521
],
[
0.2351544052362442,
-0.10110839456319809,
2.3923351764678955
],
[
0.7521840333938599,
1.2233637571334839,
1.8980284929275513
],
[
0.42897677421569824,
1.... | [
[
6,
6,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
16,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.411603927612305,
0,
0
],
[
0,
7.325511932373047,
0
],
[
0,
0,
6.054042339324951
]
]
] | [
{
"SMILES": "C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1",
"geom_id": 121774983,
"energy": -67.7632477,
"charge": 0,
"totalconfs": 162,
"uniqueconfs": 102,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.10367
}
] |
[
[
[
-6.533313751220703,
-1.230236291885376,
-1.4675389528274536
],
[
-5.865412712097168,
-1.9931186437606812,
-1.8630650043487549
],
[
-5.859245300292969,
-0.45150527358055115,
-0.3449583351612091
],
[
-4.5895094871521,
0.... | [
[
6,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
12.388256072998047,
0,
0
],
[
0,
6.402399063110352,
0
],
[
0,
0,
6.9949750900268555
]
]
] | [
{
"SMILES": "CCCCCCCCCCCCOCn1c[n+](C)c2ccccc21",
"geom_id": 131119753,
"energy": -72.40490553,
"charge": 1,
"totalconfs": 2013,
"uniqueconfs": 1253,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.11679
}
] |
[
[
[
-2.6293280124664307,
-3.556074380874634,
1.2079198360443115
],
[
-2.0103721618652344,
-2.906721353530884,
0.3870190680027008
],
[
-2.5406768321990967,
-1.9440584182739258,
-0.3791901171207428
],
[
-1.9185194969177246,
... | [
[
8,
6,
7,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,... | [
[
[
11.486654281616211,
0,
0
],
[
0,
7.328566551208496,
0
],
[
0,
0,
6.952578544616699
]
]
] | [
{
"SMILES": "O=C(CCC(=O)N1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1",
"geom_id": 110721799,
"energy": -87.22066993,
"charge": 0,
"totalconfs": 250,
"uniqueconfs": 162,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.42176
}
] |
[
[
[
-3.0384132862091064,
-2.9333410263061523,
-1.0293868780136108
],
[
-2.2560958862304688,
-1.7986804246902466,
-1.6609563827514648
],
[
-2.7357897758483887,
-0.831548810005188,
-1.4727797508239746
],
[
-2.1628873348236084,
... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
7,
1,
1,
16,
6,
7,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.544910430908203,
0,
0
],
[
0,
6.972304344177246,
0
],
[
0,
0,
5.17054557800293
]
]
] | [
{
"SMILES": "CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(C)cc2[nH]1",
"geom_id": 100354621,
"energy": -70.89409089,
"charge": 0,
"totalconfs": 421,
"uniqueconfs": 115,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.43225
}
] |
[
[
[
-2.8646652698516846,
-3.0106160640716553,
1.3707396984100342
],
[
-2.5071356296539307,
-1.8482517004013062,
0.5946887135505676
],
[
-1.2061570882797241,
-1.5465996265411377,
0.355948805809021
],
[
-0.18726085126399994,
... | [
[
6,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
10.514527320861816,
0,
0
],
[
0,
8.047048568725586,
0
],
[
0,
0,
4.9167327880859375
]
]
] | [
{
"SMILES": "CN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]",
"geom_id": 118078729,
"energy": -75.3585997,
"charge": 0,
"totalconfs": 290,
"uniqueconfs": 19,
"degeneracy": 45,
"relativeenergy": 0,
"boltzmannweight": 0.4531
}
] |
[
[
[
-2.2370553016662598,
-1.9998539686203003,
0.15328608453273773
],
[
-1.5606234073638916,
-0.8329115509986877,
0.7484884858131409
],
[
-0.5327226519584656,
-1.0130200386047363,
0.757712185382843
],
[
-1.881878137588501,
... | [
[
6,
7,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.094951629638672,
0,
0
],
[
0,
5.452871322631836,
0
],
[
0,
0,
3.739196300506592
]
]
] | [
{
"SMILES": "C[NH2+]C(C)(C)Cc1ccccc1",
"geom_id": 131081086,
"energy": -35.24100574,
"charge": 1,
"totalconfs": 258,
"uniqueconfs": 9,
"degeneracy": 58,
"relativeenergy": 0,
"boltzmannweight": 0.52496
}
] |
[
[
[
-4.8592071533203125,
-1.4963935613632202,
-1.125437617301941
],
[
-3.7189254760742188,
-1.7054800987243652,
-2.113086223602295
],
[
-3.9109981060028076,
-1.1405564546585083,
-3.0314576625823975
],
[
-3.5943920612335205,
... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,... | [
[
[
10.746817588806152,
0,
0
],
[
0,
9.114023208618164,
0
],
[
0,
0,
6.471016883850098
]
]
] | [
{
"SMILES": "CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2)CC1",
"geom_id": 91423865,
"energy": -90.23665236,
"charge": 0,
"totalconfs": 1179,
"uniqueconfs": 274,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.16703
}
] |
[
[
[
2.9277682304382324,
0.5464417934417725,
-2.726630687713623
],
[
3.4733738899230957,
0.14720425009727478,
-1.8773280382156372
],
[
3.2611355781555176,
0.08651553839445114,
-3.6507513523101807
],
[
3.027707099914551,
1.6... | [
[
6,
1,
1,
1,
16,
6,
7,
7,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
7,
7,
6,
16,
6,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8
]
] | [
[
[
9.306743621826172,
0,
0
],
[
0,
7.548731803894043,
0
],
[
0,
0,
6.710479736328125
]
]
] | [
{
"SMILES": "CSc1nnc(CCCCCCCCc2nnc(SC)o2)o1",
"geom_id": 120229048,
"energy": -67.5397558,
"charge": 0,
"totalconfs": 718,
"uniqueconfs": 285,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.1572
}
] |
[
[
[
-1.6488728523254395,
-3.551398515701294,
-0.3618794083595276
],
[
-1.5061006546020508,
-2.1094467639923096,
0.018639735877513885
],
[
-1.1839741468429565,
-1.7336721420288086,
1.3141390085220337
],
[
-0.9987635016441345,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
17,
8,
6,
6,
7,
6,
6,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.995846748352051,
0,
0
],
[
0,
7.803944110870361,
0
],
[
0,
0,
6.507926940917969
]
]
] | [
{
"SMILES": "Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1",
"geom_id": 107514420,
"energy": -55.8039574,
"charge": 0,
"totalconfs": 581,
"uniqueconfs": 128,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.67288
}
] |
[
[
[
-1.8021072149276733,
-4.064499855041504,
0.5577031373977661
],
[
-1.0457789897918701,
-2.880946636199951,
0.022106735035777092
],
[
-1.5905821323394775,
-1.8314712047576904,
-0.46329614520072937
],
[
-2.9309303760528564,
... | [
[
6,
6,
7,
7,
6,
8,
6,
6,
6,
1,
1,
35,
35,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
... | [
[
[
10.525453567504883,
0,
0
],
[
0,
9.197795867919922,
0
],
[
0,
0,
5.1967244148254395
]
]
] | [
{
"SMILES": "C/C(=N\\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1",
"geom_id": 92659309,
"energy": -74.30661821,
"charge": 0,
"totalconfs": 251,
"uniqueconfs": 62,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.3446
}
] |
[
[
[
-4.730518341064453,
-0.64155113697052,
0.41937699913978577
],
[
-3.318624258041382,
-0.3732540011405945,
0.45511895418167114
],
[
-2.8259801864624023,
0.8871994614601135,
0.6650214791297913
],
[
-3.4701011180877686,
1.... | [
[
6,
7,
6,
8,
7,
6,
7,
6,
8,
7,
6,
1,
6,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,... | [
[
[
10.728822708129883,
0,
0
],
[
0,
8.89770221710205,
0
],
[
0,
0,
5.304010391235352
]
]
] | [
{
"SMILES": "CN1C(=O)N(CN2CCCCC2)C2C1N(C)C(=O)N2CN1CCCCC1",
"geom_id": 100265681,
"energy": -80.70986428,
"charge": 0,
"totalconfs": 359,
"uniqueconfs": 56,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.15199
}
] |
[
[
[
-0.4107530415058136,
-0.9481819868087769,
2.319535732269287
],
[
0.20825687050819397,
-0.008157439529895782,
1.8838001489639282
],
[
-0.040437787771224976,
1.2518649101257324,
2.262650489807129
],
[
-0.767217218875885,
... | [
[
8,
6,
8,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
35,
1,
1,
1
]
] | [
[
[
10.285999298095703,
0,
0
],
[
0,
6.39852237701416,
0
],
[
0,
0,
4.9376630783081055
]
]
] | [
{
"SMILES": "O=C(O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1",
"geom_id": 99542255,
"energy": -57.10661726,
"charge": 0,
"totalconfs": 57,
"uniqueconfs": 30,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.19536
}
] |
[
[
[
-6.610988140106201,
-1.7178288698196411,
-0.32077494263648987
],
[
-5.1096415519714355,
-0.879757821559906,
-0.12955163419246674
],
[
-4.022767066955566,
-1.2296990156173706,
-0.9150822162628174
],
[
-2.8292319774627686,
... | [
[
17,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
6,
7,
7,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.155662536621094,
0,
0
],
[
0,
6.316287994384766,
0
],
[
0,
0,
5.391849517822266
]
]
] | [
{
"SMILES": "Clc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1",
"geom_id": 131529464,
"energy": -63.02591217,
"charge": 0,
"totalconfs": 67,
"uniqueconfs": 28,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.15535
}
] |
[
[
[
3.3489503860473633,
3.504887580871582,
0.6288050413131714
],
[
2.7007124423980713,
2.8475735187530518,
1.6975646018981934
],
[
3.4996352195739746,
1.8924076557159424,
2.3571224212646484
],
[
3.651677131652832,
0.589927... | [
[
6,
8,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,... | [
[
[
10.14578628540039,
0,
0
],
[
0,
8.600255012512207,
0
],
[
0,
0,
6.297194957733154
]
]
] | [
{
"SMILES": "COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)c1",
"geom_id": 101849835,
"energy": -92.91032055,
"charge": 0,
"totalconfs": 952,
"uniqueconfs": 339,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.35952
}
] |
[
[
[
-3.397352933883667,
-2.1656529903411865,
0.9721348881721497
],
[
-2.571298122406006,
-1.319806456565857,
0.3466321527957916
],
[
-1.5550459623336792,
-1.7368007898330688,
-0.2961580753326416
],
[
-0.7975600361824036,
-... | [
[
7,
6,
7,
6,
8,
6,
6,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1
]
] | [
[
[
8.977251052856445,
0,
0
],
[
0,
6.0568342208862305,
0
],
[
0,
0,
5.032929420471191
]
]
] | [
{
"SMILES": "NC1=NC(=O)CC(C(=O)NCc2ccccc2)S1",
"geom_id": 122552268,
"energy": -52.48475001,
"charge": 0,
"totalconfs": 53,
"uniqueconfs": 35,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.11155
}
] |
[
[
[
-2.635942220687866,
-2.3165619373321533,
1.6891582012176514
],
[
-3.6629765033721924,
-1.2155985832214355,
1.9080349206924438
],
[
-4.678159713745117,
-1.6079127788543701,
1.7910809516906738
],
[
-3.547652006149292,
-0... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.178140640258789,
0,
0
],
[
0,
6.7392778396606445,
0
],
[
0,
0,
5.043933868408203
]
]
] | [
{
"SMILES": "CCOC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3",
"geom_id": 92819624,
"energy": -65.96901919,
"charge": 0,
"totalconfs": 495,
"uniqueconfs": 41,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.53506
}
] |
[
[
[
0.3127436339855194,
1.790096640586853,
0.8883035182952881
],
[
-0.3110489249229431,
0.4513140320777893,
0.7133479714393616
],
[
0.33677026629447937,
-0.6351927518844604,
1.1128987073898315
],
[
1.6839321851730347,
-0.6... | [
[
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
1,
6,
6,
1,
1,
1,
1,
8,
6,
8,
1,
1,
1
]
] | [
[
[
11.266914367675781,
0,
0
],
[
0,
4.825280666351318,
0
],
[
0,
0,
5.096391201019287
]
]
] | [
{
"SMILES": "CC(=NCc1ccccc1)C1=C(O)C(C)OC1=O",
"geom_id": 118146690,
"energy": -52.77069172,
"charge": 0,
"totalconfs": 91,
"uniqueconfs": 11,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.3623
}
] |
[
[
[
-0.9198921918869019,
-3.2133913040161133,
0.3419207036495209
],
[
0.24704094231128693,
-2.2890589237213135,
0.017448464408516884
],
[
1.5404253005981445,
-3.0706422328948975,
-0.20423755049705505
],
[
2.712282419204712,
... | [
[
6,
6,
6,
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
7,
6,
16,
7,
6,
8,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.343880653381348,
0,
0
],
[
0,
7.813254356384277,
0
],
[
0,
0,
5.629464149475098
]
]
] | [
{
"SMILES": "CCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O",
"geom_id": 104752196,
"energy": -59.40173496,
"charge": 0,
"totalconfs": 1935,
"uniqueconfs": 768,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.17571
}
] |
[
[
[
-0.27149346470832825,
-4.485564708709717,
-0.5337830781936646
],
[
-1.0524836778640747,
-3.206812620162964,
-0.5605337619781494
],
[
-1.9519718885421753,
-2.8845880031585693,
0.44769197702407837
],
[
-2.6575965881347656,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
8.392169952392578,
0,
0
],
[
0,
8.499809265136719,
0
],
[
0,
0,
6.30794095993042
]
]
] | [
{
"SMILES": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1",
"geom_id": 92668211,
"energy": -76.57302781,
"charge": 0,
"totalconfs": 1228,
"uniqueconfs": 112,
"degeneracy": 91,
"relativeenergy": 0,
"boltzmannweight": 0.71757
}
] |
[
[
[
-3.932753086090088,
3.1562507152557373,
-0.790176510810852
],
[
-2.621460437774658,
2.454145908355713,
-0.8206647634506226
],
[
-1.4376550912857056,
2.853026866912842,
-1.3620388507843018
],
[
-0.4664774239063263,
1.84... | [
[
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
8,
1,
1,
6,
1,
1,
1,
6,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,... | [
[
[
14.820377349853516,
0,
0
],
[
0,
8.471643447875977,
0
],
[
0,
0,
7.368601322174072
]
]
] | [
{
"SMILES": "Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1",
"geom_id": 106571483,
"energy": -97.74113962,
"charge": 0,
"totalconfs": 891,
"uniqueconfs": 87,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.12778
}
] |
[
[
[
-4.194973468780518,
-1.8579490184783936,
2.350069046020508
],
[
-4.463612079620361,
-0.9372067451477051,
2.865466594696045
],
[
-5.130915641784668,
-2.104158878326416,
1.1730005741119385
],
[
-4.8133368492126465,
-3.00... | [
[
6,
1,
6,
1,
1,
6,
6,
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
9,
9,
9,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1... | [
[
[
12.043561935424805,
0,
0
],
[
0,
7.426730155944824,
0
],
[
0,
0,
5.724921226501465
]
]
] | [
{
"SMILES": "CCC/C=C(\\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1",
"geom_id": 97055870,
"energy": -88.86050415,
"charge": 0,
"totalconfs": 2433,
"uniqueconfs": 644,
"degeneracy": 37,
"relativeenergy": 0,
"boltzmannweight": 0.20237
}
] |
[
[
[
-1.3958375453948975,
-1.9516030550003052,
-2.320253849029541
],
[
-1.9808112382888794,
-2.7889106273651123,
-2.7214982509613037
],
[
-0.8032185435295105,
-2.29188871383667,
-1.0951076745986938
],
[
0.0787486657500267,
... | [
[
6,
1,
8,
6,
6,
1,
1,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
1,
... | [
[
[
10.999329566955566,
0,
0
],
[
0,
9.262386322021484,
0
],
[
0,
0,
6.991939544677734
]
]
] | [
{
"SMILES": "COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1",
"geom_id": 103461932,
"energy": -98.94821901,
"charge": 0,
"totalconfs": 293,
"uniqueconfs": 152,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.49561
}
] |
[
[
[
-4.796483993530273,
-2.2605538368225098,
-1.1738642454147339
],
[
-4.669406890869141,
-3.3268048763275146,
-1.0073035955429077
],
[
-5.748844146728516,
-1.948756217956543,
-0.7540396451950073
],
[
-4.8081583976745605,
... | [
[
6,
1,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
7,
6,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1... | [
[
[
10.875718116760254,
0,
0
],
[
0,
8.910711288452148,
0
],
[
0,
0,
5.865386009216309
]
]
] | [
{
"SMILES": "CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1",
"geom_id": 111564118,
"energy": -84.82893468,
"charge": 0,
"totalconfs": 1695,
"uniqueconfs": 150,
"degeneracy": 166,
"relativeenergy": 0,
"boltzmannweight": 0.34257
}
] |
[
[
[
-6.234236240386963,
-0.7319628000259399,
-0.7916949391365051
],
[
-7.265261650085449,
-0.7873851656913757,
-0.44586312770843506
],
[
-5.452821731567383,
-0.5664165019989014,
0.3665696084499359
],
[
-4.099709987640381,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
13.32547664642334,
0,
0
],
[
0,
8.195850372314453,
0
],
[
0,
0,
4.826037406921387
]
]
] | [
{
"SMILES": "COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1",
"geom_id": 111013238,
"energy": -68.081446,
"charge": 0,
"totalconfs": 111,
"uniqueconfs": 10,
"degeneracy": 32,
"relativeenergy": 0,
"boltzmannweight": 0.98648
}
] |
[
[
[
-3.440721035003662,
-0.8867945671081543,
1.138084053993225
],
[
-2.3419196605682373,
-1.4897516965866089,
0.5512207746505737
],
[
-1.052835464477539,
-1.1680614948272705,
0.965294599533081
],
[
0.05960950627923012,
-1.... | [
[
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.033968925476074,
0,
0
],
[
0,
7.387110233306885,
0
],
[
0,
0,
4.0086565017700195
]
]
] | [
{
"SMILES": "Nc1cccc(C(=O)NCCNC(=O)c2cccc(N)c2)c1",
"geom_id": 115251497,
"energy": -63.28525604,
"charge": 0,
"totalconfs": 120,
"uniqueconfs": 76,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.22495
}
] |
[
[
[
-4.358386039733887,
-0.1445702761411667,
0.8464547395706177
],
[
-3.167332172393799,
0.09668323397636414,
0.8316606283187866
],
[
-2.2536630630493164,
-0.6594917178153992,
0.20041601359844208
],
[
-1.289540410041809,
-... | [
[
8,
6,
7,
1,
6,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
6,
1,
1,
6,
1,
1,
6,
6,
7,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17,
1,
1
]
] | [
[
[
10.11617660522461,
0,
0
],
[
0,
7.621396541595459,
0
],
[
0,
0,
5.364365577697754
]
]
] | [
{
"SMILES": "O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1",
"geom_id": 94719503,
"energy": -68.08631616,
"charge": 0,
"totalconfs": 236,
"uniqueconfs": 179,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.17274
}
] |
[
[
[
-3.9284017086029053,
-0.3472023010253906,
0.4166210889816284
],
[
-2.6265244483947754,
0.11779451370239258,
-0.02122754417359829
],
[
-2.534329652786255,
1.415048360824585,
-0.3806932866573334
],
[
-3.4931883811950684,
... | [
[
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.757116317749023,
0,
0
],
[
0,
7.0255446434021,
0
],
[
0,
0,
4.0733747482299805
]
]
] | [
{
"SMILES": "CN(C(=O)CSc1nnc(N)s1)C1CCCCC1",
"geom_id": 112231236,
"energy": -55.01864261,
"charge": 0,
"totalconfs": 129,
"uniqueconfs": 48,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.78472
}
] |
[
[
[
0.38242822885513306,
1.8413289785385132,
0.9166267514228821
],
[
0.029947251081466675,
0.872329831123352,
0.2828395664691925
],
[
0.8978339433670044,
-0.007378619164228439,
-0.29988032579421997
],
[
2.2697622776031494,
... | [
[
8,
6,
7,
6,
7,
8,
6,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17
]
] | [
[
[
10.521135330200195,
0,
0
],
[
0,
4.753113746643066,
0
],
[
0,
0,
1.87990140914917
]
]
] | [
{
"SMILES": "O=C(Nc1ccon1)c1ccccc1Cl",
"geom_id": 104647351,
"energy": -43.4789229,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 5,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.62775
}
] |
[
[
[
4.707521438598633,
0.22034528851509094,
1.6021798849105835
],
[
4.237405300140381,
0.07429473102092743,
0.495083212852478
],
[
3.5882904529571533,
1.029213309288025,
-0.19525152444839478
],
[
3.267791748046875,
2.30907... | [
[
8,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.395929336547852,
0,
0
],
[
0,
7.333067893981934,
0
],
[
0,
0,
4.716365814208984
]
]
] | [
{
"SMILES": "O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NC1CC1",
"geom_id": 96442402,
"energy": -74.00980686,
"charge": 0,
"totalconfs": 416,
"uniqueconfs": 246,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.05351
}
] |
[
[
[
-6.465268611907959,
-1.4340744018554688,
0.05348868668079376
],
[
-5.050652503967285,
-0.9421567916870117,
0.03938752040266991
],
[
-4.196765899658203,
-1.2651214599609375,
-1.0079162120819092
],
[
-2.8986520767211914,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
7,
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.831679344177246,
0,
0
],
[
0,
6.331168174743652,
0
],
[
0,
0,
3.7410430908203125
]
]
] | [
{
"SMILES": "Cc1ccc(N2C(=O)NC(=O)/C(=C\\c3ccoc3)C2=O)cc1",
"geom_id": 105450951,
"energy": -62.52932107,
"charge": 0,
"totalconfs": 40,
"uniqueconfs": 3,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.90951
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.