position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-2.5611140727996826,
-2.125014066696167,
0.9727856516838074
],
[
-1.7702685594558716,
-1.6098030805587769,
0.2227860540151596
],
[
-0.4219556748867035,
-1.6474684476852417,
0.5525025725364685
],
[
0.6834434866905212,
-... | [
[
8,
6,
7,
6,
7,
6,
1,
1,
6,
1,
1,
16,
1,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.009366035461426,
0,
0
],
[
0,
5.171200752258301,
0
],
[
0,
0,
5.375619888305664
]
]
] | [
{
"SMILES": "O=C(CSc1ccccc1)NC1=NCCS1",
"geom_id": 95096582,
"energy": -46.08228533,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 42,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.64067
}
] |
[
[
[
-0.5802121758460999,
-2.8605058193206787,
-0.5126980543136597
],
[
0.004682180937379599,
-1.9988385438919067,
-0.2078644037246704
],
[
-0.423863023519516,
-3.0839898586273193,
-1.563389778137207
],
[
-0.35871633887290955,
... | [
[
6,
1,
1,
1,
16,
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
8,
6,
7,
7,
6,
8,
6,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
10.419048309326172,
0,
0
],
[
0,
6.738824844360352,
0
],
[
0,
0,
3.1788268089294434
]
]
] | [
{
"SMILES": "CSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1",
"geom_id": 110367664,
"energy": -52.76227831,
"charge": 0,
"totalconfs": 416,
"uniqueconfs": 23,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 0.41104
}
] |
[
[
[
1.8025729656219482,
1.5052158832550049,
-0.004042813554406166
],
[
1.2347190380096436,
0.4232393503189087,
-0.0019363521132618189
],
[
-0.1970566213130951,
0.23849478363990784,
-0.0013409171951934695
],
[
-0.8087485432624817... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
6,
7,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.21468734741211,
0,
0
],
[
0,
4.455615997314453,
0
],
[
0,
0,
4.1995439529418945
]
]
] | [
{
"SMILES": "O=C(C[NH+]1CCOCC1)c1ccc(Br)cc1",
"geom_id": 131066071,
"energy": -48.05734014,
"charge": 1,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.99946
}
] |
[
[
[
4.514588832855225,
2.385385274887085,
-0.5769409537315369
],
[
3.0401337146759033,
2.1294803619384766,
-0.5052756667137146
],
[
2.3329474925994873,
1.769399642944336,
-1.645729660987854
],
[
0.9773594737052917,
1.51409... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.172618865966797,
0,
0
],
[
0,
6.378189563751221,
0
],
[
0,
0,
6.485168933868408
]
]
] | [
{
"SMILES": "Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(C)c(C)c2O)cc1",
"geom_id": 121712367,
"energy": -77.26645742,
"charge": 0,
"totalconfs": 209,
"uniqueconfs": 16,
"degeneracy": 48,
"relativeenergy": 0,
"boltzmannweight": 0.4114
}
] |
[
[
[
-0.5406912565231323,
-2.464359998703003,
0.12202372401952744
],
[
-0.6065901517868042,
-1.4051417112350464,
0.7294838428497314
],
[
-1.6179784536361694,
-0.5287100672721863,
0.7219866514205933
],
[
-2.874441623687744,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
17,
1,
1,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17,
1,
1,
1
]
] | [
[
[
12.856300354003906,
0,
0
],
[
0,
6.629822731018066,
0
],
[
0,
0,
4.387361526489258
]
]
] | [
{
"SMILES": "O=C(Nc1cc(Cl)ccc1O)C1CC(c2ccccc2Cl)=NO1",
"geom_id": 94238951,
"energy": -67.51453218,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.51164
}
] |
[
[
[
3.5600688457489014,
2.03317928314209,
0.5925230979919434
],
[
2.633579730987549,
1.0637753009796143,
-0.05748661234974861
],
[
1.4107815027236938,
1.4244099855422974,
-0.603342592716217
],
[
0.564119815826416,
0.448646... | [
[
6,
6,
6,
6,
7,
6,
6,
17,
1,
7,
6,
8,
6,
1,
1,
8,
6,
8,
6,
6,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
17,
1,
1,
1
]
] | [
[
[
9.025232315063477,
0,
0
],
[
0,
7.710012435913086,
0
],
[
0,
0,
5.614265441894531
]
]
] | [
{
"SMILES": "Cc1c(Cl)cnc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1Cl",
"geom_id": 119486064,
"energy": -75.897077,
"charge": 0,
"totalconfs": 334,
"uniqueconfs": 157,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.42532
}
] |
[
[
[
-5.577390193939209,
-1.5956811904907227,
0.7917817831039429
],
[
-4.570061683654785,
-2.527998924255371,
0.1624508798122406
],
[
-4.794472694396973,
-2.762190818786621,
-0.8732668161392212
],
[
-4.443170547485352,
-3.4... | [
[
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
1,
1,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
1... | [
[
[
13.286524772644043,
0,
0
],
[
0,
9.432001113891602,
0
],
[
0,
0,
5.050162315368652
]
]
] | [
{
"SMILES": "CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1",
"geom_id": 117982585,
"energy": -81.24711401,
"charge": 0,
"totalconfs": 495,
"uniqueconfs": 348,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.0844
}
] |
[
[
[
-4.609042167663574,
-1.8904989957809448,
0.261800080537796
],
[
-3.421947956085205,
-1.9034218788146973,
-0.6551348567008972
],
[
-3.515413522720337,
-2.0355727672576904,
-1.852563500404358
],
[
-2.0746359825134277,
-1... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
8,
1,
6,
7,
1,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.625654220581055,
0,
0
],
[
0,
6.486338138580322,
0
],
[
0,
0,
5.410221576690674
]
]
] | [
{
"SMILES": "CC(=O)c1ccc(OCC(O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1",
"geom_id": 136482653,
"energy": -80.60265252,
"charge": 1,
"totalconfs": 530,
"uniqueconfs": 230,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.24216
}
] |
[
[
[
3.8200924396514893,
4.976942539215088,
0.2529768645763397
],
[
3.47329044342041,
3.4995172023773193,
0.12133844196796417
],
[
2.7677385807037354,
3.205522298812866,
-1.2005878686904907
],
[
3.3949780464172363,
3.536482... | [
[
6,
6,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
1,
1,
16,
6,
1,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
8,
6,
1,
... | [
[
[
9.566120147705078,
0,
0
],
[
0,
9.542769432067871,
0
],
[
0,
0,
6.604218482971191
]
]
] | [
{
"SMILES": "CCCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21",
"geom_id": 97019054,
"energy": -93.34293209,
"charge": 0,
"totalconfs": 798,
"uniqueconfs": 233,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.14084
}
] |
[
[
[
5.792743682861328,
1.1334742307662964,
-1.0739365816116333
],
[
5.174679279327393,
1.9955695867538452,
-0.8400287628173828
],
[
6.680338382720947,
1.1824356317520142,
-0.44786474108695984
],
[
6.104918956756592,
1.1926... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
7,
6,
8,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
1,
1,
6,
6,
7,
1,
1,
7,
6,
8,
7,
6,
8,
1,
6,
6,
6,... | [
[
[
13.136173248291016,
0,
0
],
[
0,
7.84501838684082,
0
],
[
0,
0,
5.3052473068237305
]
]
] | [
{
"SMILES": "CC(C)CCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
"geom_id": 98652690,
"energy": -98.24208826,
"charge": 0,
"totalconfs": 726,
"uniqueconfs": 163,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.56308
}
] |
[
[
[
3.595834493637085,
1.205149531364441,
-0.5031821727752686
],
[
3.2538914680480957,
0.13812227547168732,
-0.08312060683965683
],
[
2.7633373737335205,
-1.1266669034957886,
0.42631882429122925
],
[
3.358039617538452,
-1.... | [
[
6,
6,
6,
1,
1,
8,
6,
8,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.983104228973389,
0,
0
],
[
0,
5.479660511016846,
0
],
[
0,
0,
3.2965619564056396
]
]
] | [
{
"SMILES": "C#CCOC(=O)C[N+](C)(C)CC=C",
"geom_id": 136768971,
"energy": -40.12396442,
"charge": 1,
"totalconfs": 256,
"uniqueconfs": 50,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.27117
}
] |
[
[
[
1.9032480716705322,
-3.657120943069458,
-1.7176434993743896
],
[
2.879436731338501,
-3.6081528663635254,
-1.2397656440734863
],
[
1.3074696063995361,
-4.413764476776123,
-1.2125362157821655
],
[
1.1976689100265503,
-2.... | [
[
6,
1,
1,
6,
7,
6,
7,
7,
6,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
16,
6,
1,
1,
6,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
7.986549377441406,
0,
0
],
[
0,
8.600379943847656,
0
],
[
0,
0,
4.809497833251953
]
]
] | [
{
"SMILES": "CCn1c(CSc2nc3ccccc3s2)nnc1SCC(N)=O",
"geom_id": 131820400,
"energy": -66.08895658,
"charge": 0,
"totalconfs": 258,
"uniqueconfs": 147,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.48985
}
] |
[
[
[
4.533026218414307,
1.0605673789978027,
-0.21253028512001038
],
[
3.773263692855835,
-0.1628570258617401,
-0.34549590945243835
],
[
2.4922428131103516,
-0.2912033796310425,
-0.01390757691115141
],
[
1.8338897228240967,
... | [
[
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.718091011047363,
0,
0
],
[
0,
4.307787895202637,
0
],
[
0,
0,
3.885535717010498
]
]
] | [
{
"SMILES": "CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1",
"geom_id": 133346497,
"energy": -45.01053909,
"charge": 1,
"totalconfs": 77,
"uniqueconfs": 4,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.54693
}
] |
[
[
[
5.279967308044434,
-2.8739984035491943,
-0.17001882195472717
],
[
4.187231063842773,
-1.8815064430236816,
-0.461966335773468
],
[
3.557015895843506,
-1.8003053665161133,
-1.482611894607544
],
[
3.9411911964416504,
-1.0... | [
[
6,
6,
8,
7,
7,
6,
16,
16,
6,
6,
6,
6,
6,
6,
8,
35,
1,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
11.644708633422852,
0,
0
],
[
0,
5.763176918029785,
0
],
[
0,
0,
2.8822083473205566
]
]
] | [
{
"SMILES": "CC(=O)NN1C(=O)/C(=C\\c2ccc(Br)o2)SC1=S",
"geom_id": 113042455,
"energy": -53.58747706,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.96631
}
] |
[
[
[
-8.98080825805664,
-0.327732652425766,
0.9077281355857849
],
[
-7.682322978973389,
-0.825430154800415,
0.3466494083404541
],
[
-7.601095199584961,
-2.115035057067871,
-0.16184382140636444
],
[
-6.41936731338501,
-2.586... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
6,
7,
6,
8,
6,
1,
6,
6,
7,
16,
8,
8,
6,
6,
8,
7,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1... | [
[
[
17.52490997314453,
0,
0
],
[
0,
6.658899784088135,
0
],
[
0,
0,
4.689301490783691
]
]
] | [
{
"SMILES": "Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)CC2)c1C",
"geom_id": 98244018,
"energy": -96.82339969,
"charge": 0,
"totalconfs": 892,
"uniqueconfs": 145,
"degeneracy": 52,
"relativeenergy": 0,
"boltzmannweight": 0.24447
}
] |
[
[
[
-2.572392225265503,
-2.8746860027313232,
1.6489428281784058
],
[
-1.1112644672393799,
-2.7274420261383057,
1.2679113149642944
],
[
-0.45008009672164917,
-2.999689817428589,
2.098999261856079
],
[
-0.8530611395835876,
-... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1... | [
[
[
14.951467514038086,
0,
0
],
[
0,
7.4084320068359375,
0
],
[
0,
0,
5.78590726852417
]
]
] | [
{
"SMILES": "CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C1CCCO1",
"geom_id": 116328067,
"energy": -85.16956272,
"charge": 0,
"totalconfs": 781,
"uniqueconfs": 115,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.20304
}
] |
[
[
[
-3.4629533290863037,
-0.7697665691375732,
-1.006080985069275
],
[
-2.328352451324463,
-1.2334825992584229,
-0.36168918013572693
],
[
-1.7109408378601074,
-0.4205511212348938,
0.5837068557739258
],
[
-2.278078317642212,
... | [
[
6,
6,
6,
6,
7,
6,
1,
1,
6,
1,
7,
1,
1,
6,
6,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.788712501525879,
0,
0
],
[
0,
4.557941436767578,
0
],
[
0,
0,
4.301510810852051
]
]
] | [
{
"SMILES": "c1cncc(C[NH2+]C2CCCCC2)c1",
"geom_id": 131187857,
"energy": -40.82504648,
"charge": 1,
"totalconfs": 76,
"uniqueconfs": 49,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.15293
}
] |
[
[
[
-1.6477253437042236,
-2.347024440765381,
1.6955991983413696
],
[
-0.4166994094848633,
-1.7140506505966187,
1.156956672668457
],
[
0.6058727502822876,
-1.1317745447158813,
1.8463367223739624
],
[
1.5232110023498535,
-0.... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.167473793029785,
0,
0
],
[
0,
7.7752532958984375,
0
],
[
0,
0,
5.4371771812438965
]
]
] | [
{
"SMILES": "Cc1cc2ccccc2n1CCNC(=O)C1CC1",
"geom_id": 107103897,
"energy": -51.22960451,
"charge": 0,
"totalconfs": 112,
"uniqueconfs": 54,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.29447
}
] |
[
[
[
-5.286685943603516,
-1.530462384223938,
0.07858771830797195
],
[
-6.1778669357299805,
-1.8641993999481201,
0.6042807698249817
],
[
-5.584535121917725,
-1.1395056247711182,
-0.891571044921875
],
[
-4.6357550621032715,
-... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
6,
8,
7,
6,
1,
6,
1,
1,
6,
6,
8,
8,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.474397659301758,
0,
0
],
[
0,
6.583889484405518,
0
],
[
0,
0,
5.317080497741699
]
]
] | [
{
"SMILES": "CCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc12",
"geom_id": 105661935,
"energy": -78.79574031,
"charge": 0,
"totalconfs": 369,
"uniqueconfs": 225,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.14661
}
] |
[
[
[
3.8301877975463867,
5.151302814483643,
0.17604433000087738
],
[
3.2532472610473633,
4.529350757598877,
-1.0962496995925903
],
[
2.3922383785247803,
3.402371406555176,
-0.8264488577842712
],
[
2.834202766418457,
2.17151... | [
[
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
8... | [
[
[
12.895156860351562,
0,
0
],
[
0,
11.212974548339844,
0
],
[
0,
0,
4.648545742034912
]
]
] | [
{
"SMILES": "CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1",
"geom_id": 102430328,
"energy": -99.68950141,
"charge": 0,
"totalconfs": 1129,
"uniqueconfs": 316,
"degeneracy": 90,
"relativeenergy": 0,
"boltzmannweight": 0.48789
}
] |
[
[
[
-2.0890896320343018,
-3.3263964653015137,
1.325141191482544
],
[
-3.151092290878296,
-2.313504219055176,
1.7378368377685547
],
[
-4.263424396514893,
-2.1561872959136963,
0.7014732956886292
],
[
-3.792919158935547,
-1.5... | [
[
6,
6,
6,
6,
7,
6,
7,
6,
7,
6,
6,
8,
7,
6,
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
1,
1,
1,
1,... | [
[
[
10.817331314086914,
0,
0
],
[
0,
7.791810989379883,
0
],
[
0,
0,
5.939554691314697
]
]
] | [
{
"SMILES": "CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1",
"geom_id": 98031527,
"energy": -82.48827134,
"charge": 0,
"totalconfs": 327,
"uniqueconfs": 78,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.1204
}
] |
[
[
[
-5.532476425170898,
-1.3084243535995483,
-1.1044036149978638
],
[
-5.540050506591797,
-2.2385334968566895,
-1.6677606105804443
],
[
-5.8692216873168945,
-1.491175651550293,
-0.08631303161382675
],
[
-4.139861583709717,
... | [
[
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
1,
1,
6,
1,
1,... | [
[
[
13.334583282470703,
0,
0
],
[
0,
8.165818214416504,
0
],
[
0,
0,
4.781397819519043
]
]
] | [
{
"SMILES": "C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCC1",
"geom_id": 100599659,
"energy": -84.78810641,
"charge": 0,
"totalconfs": 354,
"uniqueconfs": 235,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.09065
}
] |
[
[
[
2.980621099472046,
0.39209145307540894,
2.928849458694458
],
[
2.471839189529419,
0.08486330509185791,
3.8387162685394287
],
[
3.297379970550537,
1.4254481792449951,
3.043673515319824
],
[
3.8660924434661865,
-0.227847... | [
[
6,
1,
1,
1,
6,
7,
6,
1,
1,
6,
7,
7,
6,
6,
6,
7,
6,
8,
7,
6,
8,
1,
1,
8,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.096470832824707,
0,
0
],
[
0,
7.117978096008301,
0
],
[
0,
0,
5.932470321655273
]
]
] | [
{
"SMILES": "CCN(CC)CCN/N=C(\\C)c1c(O)[nH]c(=O)[nH]c1=O",
"geom_id": 110347971,
"energy": -63.27021829,
"charge": 0,
"totalconfs": 1559,
"uniqueconfs": 339,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.10684
}
] |
[
[
[
-0.7251693606376648,
-3.125600814819336,
2.629899024963379
],
[
-0.6154997944831848,
-3.2200379371643066,
3.7066330909729004
],
[
-1.707532286643982,
-3.491945743560791,
2.33998966217041
],
[
0.03872623294591904,
-3.72... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
8,
7,
6,
1,
6,
1,
1,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,... | [
[
[
10.9934663772583,
0,
0
],
[
0,
7.181578636169434,
0
],
[
0,
0,
6.563155174255371
]
]
] | [
{
"SMILES": "CCn1c(C(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)cc2sccc21",
"geom_id": 96768360,
"energy": -87.30593861,
"charge": 0,
"totalconfs": 554,
"uniqueconfs": 214,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.51136
}
] |
[
[
[
-1.3289542198181152,
-1.5518068075180054,
-1.3982641696929932
],
[
-0.9918827414512634,
-2.4664289951324463,
-0.6958063840866089
],
[
-1.7874938249588013,
-3.4815866947174072,
-0.38146764039993286
],
[
-2.6675455570220947,
... | [
[
8,
6,
8,
1,
6,
1,
1,
16,
6,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
6,
9,
9,
9,
6,
9,
9,
9
]
] | [
[
[
9.3064546585083,
0,
0
],
[
0,
6.794268608093262,
0
],
[
0,
0,
4.283297538757324
]
]
] | [
{
"SMILES": "O=C(O)CSC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F",
"geom_id": 106630680,
"energy": -77.33206325,
"charge": 0,
"totalconfs": 193,
"uniqueconfs": 54,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.31436
}
] |
[
[
[
6.059736251831055,
0.5569294691085815,
-0.6887524127960205
],
[
4.619164943695068,
0.9124903082847595,
-0.4838069975376129
],
[
3.703047752380371,
-0.05411558225750923,
-0.09715331345796585
],
[
2.366425037384033,
0.27... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
1,
1,
16,
6,
7,
6,
7,
7,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.429056167602539,
0,
0
],
[
0,
7.239694595336914,
0
],
[
0,
0,
3.776503562927246
]
]
] | [
{
"SMILES": "Cc1cccc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)c1",
"geom_id": 136616590,
"energy": -62.64868502,
"charge": 0,
"totalconfs": 123,
"uniqueconfs": 56,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.28074
}
] |
[
[
[
-1.9348288774490356,
-4.844217300415039,
-0.8692413568496704
],
[
-1.9351483583450317,
-4.208410739898682,
0.513210654258728
],
[
-0.9461895823478699,
-4.296924114227295,
0.9746807217597961
],
[
-2.690192222595215,
-4.... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
16,
16,
6,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.760129928588867,
0,
0
],
[
0,
9.468671798706055,
0
],
[
0,
0,
2.647480010986328
]
]
] | [
{
"SMILES": "CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1ccc(F)cc1",
"geom_id": 100377485,
"energy": -65.92587808,
"charge": 0,
"totalconfs": 301,
"uniqueconfs": 21,
"degeneracy": 64,
"relativeenergy": 0,
"boltzmannweight": 0.40687
}
] |
[
[
[
1.151931643486023,
2.2968053817749023,
-0.006224381271749735
],
[
2.3213067054748535,
1.3854540586471558,
-0.0036322553642094135
],
[
2.33902645111084,
0.0022784958127886057,
-0.0020021728705614805
],
[
1.2123792171478271,
... | [
[
6,
6,
6,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.288989067077637,
0,
0
],
[
0,
5.909987449645996,
0
],
[
0,
0,
1.7560532093048096
]
]
] | [
{
"SMILES": "Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1",
"geom_id": 95311588,
"energy": -58.68940852,
"charge": 0,
"totalconfs": 24,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.82518
}
] |
[
[
[
-7.543629169464111,
-0.9845746159553528,
0.5478048920631409
],
[
-7.198729038238525,
0.45161303877830505,
0.9283519983291626
],
[
-6.813809394836426,
0.5051152110099792,
1.9540164470672607
],
[
-6.290971279144287,
1.05... | [
[
6,
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
16,
16,
6,
6,
7,
1,
1,
6,
8,
7,
6,
1,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
16.169891357421875,
0,
0
],
[
0,
5.506500244140625,
0
],
[
0,
0,
4.144384860992432
]
]
] | [
{
"SMILES": "CCOc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1",
"geom_id": 116166380,
"energy": -73.99947316,
"charge": 0,
"totalconfs": 313,
"uniqueconfs": 88,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.10908
}
] |
[
[
[
-4.218520164489746,
-2.5365686416625977,
-0.3578701317310333
],
[
-4.8317131996154785,
-2.4638147354125977,
-1.2612313032150269
],
[
-4.733771800994873,
-3.1631269454956055,
0.37465086579322815
],
[
-3.2554590702056885,
... | [
[
6,
1,
1,
1,
8,
6,
6,
7,
1,
6,
6,
7,
6,
6,
6,
6,
16,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.670967102050781,
0,
0
],
[
0,
7.17576789855957,
0
],
[
0,
0,
3.6546263694763184
]
]
] | [
{
"SMILES": "COCC[NH2+]Cc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1",
"geom_id": 131279301,
"energy": -66.37419069,
"charge": 1,
"totalconfs": 346,
"uniqueconfs": 47,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.61885
}
] |
[
[
[
4.420118808746338,
1.6062241792678833,
1.1354713439941406
],
[
3.9778168201446533,
0.22251597046852112,
0.7686347961425781
],
[
2.667379140853882,
-0.030243271961808205,
0.3991052508354187
],
[
2.261821746826172,
-1.31... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
6,
6,
8,
6,
1,
1,
1,
6,
1,
1,
16,
8,
6,
6,
8,
7,
1,
6,
1,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1... | [
[
[
9.406906127929688,
0,
0
],
[
0,
9.394344329833984,
0
],
[
0,
0,
5.719975471496582
]
]
] | [
{
"SMILES": "Cc1cccc(-c2nc(CS(=O)CC(=O)NC3CCCC3)c(C)o2)c1",
"geom_id": 117558953,
"energy": -74.27028087,
"charge": 0,
"totalconfs": 513,
"uniqueconfs": 170,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.18101
}
] |
[
[
[
-6.581082820892334,
-3.0298428535461426,
0.23669765889644623
],
[
-7.249954700469971,
-3.6164772510528564,
0.8641098737716675
],
[
-5.869940280914307,
-2.1930956840515137,
1.1212555170059204
],
[
-4.952845573425293,
-1... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1
]
] | [
[
[
14.640666961669922,
0,
0
],
[
0,
6.379535675048828,
0
],
[
0,
0,
4.77184534072876
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccco3)S2)cc1",
"geom_id": 118770746,
"energy": -70.90576223,
"charge": 0,
"totalconfs": 114,
"uniqueconfs": 24,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.43976
}
] |
[
[
[
-5.791624546051025,
-0.6646202206611633,
2.2160675525665283
],
[
-4.664536952972412,
0.04328521713614464,
1.5301793813705444
],
[
-3.826205253601074,
0.8843428492546082,
2.2513818740844727
],
[
-2.7793729305267334,
1.5... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
6,
6,
8,
7,
6,
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,
1,
16,
1... | [
[
[
12.760788917541504,
0,
0
],
[
0,
8.172527313232422,
0
],
[
0,
0,
6.821125030517578
]
]
] | [
{
"SMILES": "Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1C",
"geom_id": 94752700,
"energy": -81.98061997,
"charge": 0,
"totalconfs": 296,
"uniqueconfs": 78,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.44788
}
] |
[
[
[
-4.389987945556641,
-1.0149989128112793,
-0.2621520161628723
],
[
-3.0897064208984375,
-0.5780937075614929,
0.2173151820898056
],
[
-2.983992099761963,
0.7794291377067566,
0.4653457999229431
],
[
-3.926769495010376,
1.... | [
[
6,
7,
6,
8,
7,
6,
6,
6,
8,
7,
6,
7,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
... | [
[
[
10.008411407470703,
0,
0
],
[
0,
5.882453918457031,
0
],
[
0,
0,
5.426534652709961
]
]
] | [
{
"SMILES": "Cn1c(=O)c2[nH]c(N3CCN(c4ccccc4)CC3)nc2n(C)c1=O",
"geom_id": 116167222,
"energy": -72.39988437,
"charge": 0,
"totalconfs": 592,
"uniqueconfs": 46,
"degeneracy": 57,
"relativeenergy": 0,
"boltzmannweight": 0.27778
}
] |
[
[
[
-2.9621288776397705,
-1.8673681020736694,
-2.298525333404541
],
[
-2.191502094268799,
-1.8624043464660645,
-1.3594390153884888
],
[
-2.580658197402954,
-2.196030616760254,
-0.09892571717500687
],
[
-1.8201247453689575,
... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
1,
1,
6,
... | [
[
[
9.73814868927002,
0,
0
],
[
0,
7.769420623779297,
0
],
[
0,
0,
6.647658824920654
]
]
] | [
{
"SMILES": "O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1",
"geom_id": 104343046,
"energy": -93.24352607,
"charge": 0,
"totalconfs": 554,
"uniqueconfs": 477,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.29905
}
] |
[
[
[
-4.54908561706543,
-2.32851243019104,
0.8242504000663757
],
[
-4.990542888641357,
-0.9534409046173096,
-0.04672359302639961
],
[
-5.38866662979126,
-1.3747057914733887,
-1.3582632541656494
],
[
-5.89974308013916,
-0.19... | [
[
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.052194595336914,
0,
0
],
[
0,
7.142521858215332,
0
],
[
0,
0,
4.576201438903809
]
]
] | [
{
"SMILES": "NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1",
"geom_id": 115073410,
"energy": -66.50660356,
"charge": 0,
"totalconfs": 98,
"uniqueconfs": 20,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.74624
}
] |
[
[
[
-4.409060001373291,
-0.1546732783317566,
1.7198947668075562
],
[
-5.377225399017334,
0.3347019851207733,
1.8167645931243896
],
[
-4.250146389007568,
-0.4173586368560791,
0.34894251823425293
],
[
-3.0821969509124756,
-0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
7,
6,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
10.219144821166992,
0,
0
],
[
0,
6.879345417022705,
0
],
[
0,
0,
5.534841537475586
]
]
] | [
{
"SMILES": "COc1ccc(O)c(CN2CCCC(N3CCc4ccccc4C3)C2)c1",
"geom_id": 113585597,
"energy": -75.40736294,
"charge": 0,
"totalconfs": 203,
"uniqueconfs": 120,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.4236
}
] |
[
[
[
-3.4135477542877197,
-0.3875657021999359,
-1.191529393196106
],
[
-4.399083137512207,
-0.8468390703201294,
-1.1921545267105103
],
[
-3.070221424102783,
0.12427344918251038,
0.20791037380695343
],
[
-1.7395423650741577,
... | [
[
6,
1,
6,
6,
7,
7,
6,
6,
6,
7,
8,
1,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.886449813842773,
0,
0
],
[
0,
6.690566062927246,
0
],
[
0,
0,
3.7996115684509277
]
]
] | [
{
"SMILES": "CCc1n[nH]c2c1/C(=N\\O)CC(C)(C)C2",
"geom_id": 101640090,
"energy": -45.03515158,
"charge": 0,
"totalconfs": 171,
"uniqueconfs": 10,
"degeneracy": 50,
"relativeenergy": 0,
"boltzmannweight": 0.5935
}
] |
[
[
[
-3.7356390953063965,
-1.0342164039611816,
2.327596664428711
],
[
-3.9178900718688965,
-0.7828000783920288,
1.1557267904281616
],
[
-3.6567955017089844,
0.4163990914821625,
0.5989956259727478
],
[
-3.775984525680542,
0.... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
9,
1,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
16,
8,
8,
7,
6,
6,
1,
1,
6,
1,
1... | [
[
[
10.380941390991211,
0,
0
],
[
0,
7.354426383972168,
0
],
[
0,
0,
6.2111358642578125
]
]
] | [
{
"SMILES": "O=C(CCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1cccc(F)c1",
"geom_id": 108814921,
"energy": -88.36018714,
"charge": 0,
"totalconfs": 225,
"uniqueconfs": 144,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.4833
}
] |
[
[
[
-2.7345468997955322,
-3.7896764278411865,
0.27846911549568176
],
[
-2.716972589492798,
-2.6293623447418213,
-0.04925946146249771
],
[
-3.8393585681915283,
-1.9658255577087402,
-0.43560585379600525
],
[
-4.690590858459473,
... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
1,
1,
6,
7,
6,
7,
6,
6,
1,
1,
1,
7,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1... | [
[
[
10.52503776550293,
0,
0
],
[
0,
6.762713432312012,
0
],
[
0,
0,
4.327511787414551
]
]
] | [
{
"SMILES": "O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)[NH+]2CCOCC2)cc1",
"geom_id": 131837877,
"energy": -78.98803246,
"charge": 1,
"totalconfs": 144,
"uniqueconfs": 54,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.39683
}
] |
[
[
[
-6.152744293212891,
-0.9303399920463562,
-0.5118615031242371
],
[
-6.259403705596924,
0.27622583508491516,
0.3974674940109253
],
[
-7.2875075340271,
0.6266326308250427,
0.4817999601364136
],
[
-5.851691722869873,
0.069... | [
[
6,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
8,
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
8,
1,
16,
... | [
[
[
15.073060989379883,
0,
0
],
[
0,
8.669605255126953,
0
],
[
0,
0,
5.0907135009765625
]
]
] | [
{
"SMILES": "CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(OC)c2)s1",
"geom_id": 109844174,
"energy": -87.09292451,
"charge": 0,
"totalconfs": 410,
"uniqueconfs": 105,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.13913
}
] |
[
[
[
-0.20217056572437286,
-2.95180082321167,
-0.008670676499605179
],
[
-0.3782311677932739,
-1.7477037906646729,
-0.013118389062583447
],
[
0.7545858025550842,
-0.7971799373626709,
-0.03315495699644089
],
[
2.0365076065063477,
... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
8,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
10.881589889526367,
0,
0
],
[
0,
6.09470272064209,
0
],
[
0,
0,
2.218771457672119
]
]
] | [
{
"SMILES": "O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"geom_id": 131471694,
"energy": -57.56089724,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 7,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.46618
}
] |
[
[
[
-4.041759967803955,
-1.9510657787322998,
2.0810375213623047
],
[
-4.086423873901367,
-1.1854586601257324,
0.806482195854187
],
[
-5.138101100921631,
-1.0963267087936401,
-0.04793820530176163
],
[
-4.752212047576904,
-0... | [
[
6,
6,
6,
16,
6,
7,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.14026165008545,
0,
0
],
[
0,
6.205451965332031,
0
],
[
0,
0,
5.742490768432617
]
]
] | [
{
"SMILES": "Cc1csc(NC(=O)C(NC(=O)c2ccccc2F)C(C)C)n1",
"geom_id": 116018236,
"energy": -68.3659553,
"charge": 0,
"totalconfs": 517,
"uniqueconfs": 116,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.49037
}
] |
[
[
[
-0.005946176126599312,
-1.4277610778808594,
1.9157389402389526
],
[
-0.7224628925323486,
-1.057357668876648,
0.6227194666862488
],
[
-2.05842924118042,
-1.7744402885437012,
0.5084312558174133
],
[
-2.500847101211548,
-... | [
[
6,
6,
6,
1,
1,
1,
6,
7,
6,
8,
6,
7,
1,
1,
1,
6,
1,
16,
6,
8,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.5469865798950195,
0,
0
],
[
0,
4.591148376464844,
0
],
[
0,
0,
4.930851459503174
]
]
] | [
{
"SMILES": "CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O",
"geom_id": 131619606,
"energy": -44.55380318,
"charge": 0,
"totalconfs": 99,
"uniqueconfs": 10,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.52877
}
] |
[
[
[
0.7434784173965454,
0.8865407705307007,
-1.3632880449295044
],
[
1.0372577905654907,
-0.20950695872306824,
-0.6272505521774292
],
[
2.23309326171875,
-0.43149131536483765,
0.03622429817914963
],
[
2.4196507930755615,
-... | [
[
7,
6,
6,
6,
8,
7,
6,
7,
16,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.297430038452148,
0,
0
],
[
0,
8.183143615722656,
0
],
[
0,
0,
5.316988945007324
]
]
] | [
{
"SMILES": "Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1-c1ccccc1",
"geom_id": 97518942,
"energy": -75.13340555,
"charge": 0,
"totalconfs": 88,
"uniqueconfs": 37,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.26679
}
] |
[
[
[
-6.5466628074646,
-0.31714725494384766,
0.01577821746468544
],
[
-6.959807395935059,
0.689675509929657,
-0.07186419516801834
],
[
-6.602244853973389,
-0.8045254349708557,
-0.959553062915802
],
[
-7.089615345001221,
-0.... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
16,
7,
1,
6,
6,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.235542297363281,
0,
0
],
[
0,
6.319873809814453,
0
],
[
0,
0,
5.992639064788818
]
]
] | [
{
"SMILES": "COC(=O)c1ccc2c(=O)n(CCCN3CCOCC3)c(=S)[nH]c2c1",
"geom_id": 132084965,
"energy": -75.48187501,
"charge": 0,
"totalconfs": 195,
"uniqueconfs": 67,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.23422
}
] |
[
[
[
4.326035499572754,
1.5162588357925415,
1.3649181127548218
],
[
2.895861864089966,
1.636897325515747,
0.9392669796943665
],
[
2.5423054695129395,
2.5369131565093994,
-0.062043868005275726
],
[
1.2311193943023682,
2.6417... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
6,
6,
6,
8,
8,
6,
1,
6,
8,
7,
6,
7,
8,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.362730026245117,
0,
0
],
[
0,
6.972165107727051,
0
],
[
0,
0,
3.7163944244384766
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)on2)cc1",
"geom_id": 92099275,
"energy": -76.92306825,
"charge": 0,
"totalconfs": 712,
"uniqueconfs": 105,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.72761
}
] |
[
[
[
1.6505759954452515,
2.8590304851531982,
0.23261305689811707
],
[
1.1590887308120728,
1.7616610527038574,
0.14101698994636536
],
[
-0.1697699874639511,
1.6492071151733398,
0.09076869487762451
],
[
-1.2457884550094604,
-... | [
[
8,
6,
8,
83,
8,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.474245071411133,
0,
0
],
[
0,
5.630372047424316,
0
],
[
0,
0,
2.8788809776306152
]
]
] | [
{
"SMILES": "O=C1O[Bi](O)Oc2ccccc21",
"geom_id": 86432839,
"energy": -36.20508068,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
4.2687859535217285,
-0.8770251274108887,
1.9884809255599976
],
[
4.026496887207031,
-0.24781198799610138,
0.639104425907135
],
[
4.894253253936768,
-0.2510710656642914,
-0.21339432895183563
],
[
2.7228612899780273,
0.3... | [
[
6,
6,
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
6,
8,
8,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
... | [
[
[
9.85483169555664,
0,
0
],
[
0,
6.181829452514648,
0
],
[
0,
0,
6.70352029800415
]
]
] | [
{
"SMILES": "CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCc3ccccc32)c1C",
"geom_id": 111218826,
"energy": -73.05913875,
"charge": 0,
"totalconfs": 933,
"uniqueconfs": 92,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 0.54054
}
] |
[
[
[
-5.9277424812316895,
-1.8392248153686523,
-0.7787372469902039
],
[
-6.869532585144043,
-2.2166059017181396,
-1.1741687059402466
],
[
-5.962167263031006,
-0.44579142332077026,
-0.9819176197052002
],
[
-4.8965959548950195,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8,
6,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.75129508972168,
0,
0
],
[
0,
8.97669792175293,
0
],
[
0,
0,
4.988985061645508
]
]
] | [
{
"SMILES": "COc1cccc(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1",
"geom_id": 119019983,
"energy": -79.26311641,
"charge": 0,
"totalconfs": 97,
"uniqueconfs": 32,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.51954
}
] |
[
[
[
-1.045051097869873,
-3.0844452381134033,
1.3899799585342407
],
[
-0.602495014667511,
-2.185600757598877,
0.7090922594070435
],
[
0.659436047077179,
-2.253328323364258,
0.18813440203666687
],
[
1.31168794631958,
-1.3537... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
9,
1,
1,
1,
1,
6,
6,
7,
6,
17,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
8.952849388122559,
0,
0
],
[
0,
6.3561553955078125,
0
],
[
0,
0,
6.747824668884277
]
]
] | [
{
"SMILES": "O=C(Nc1cccc(F)c1)c1sc(Cl)nc1-c1ccccc1",
"geom_id": 94395544,
"energy": -61.80965136,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 14,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.48345
}
] |
[
[
[
-1.0768359899520874,
-0.12605834007263184,
1.9548190832138062
],
[
-1.4548051357269287,
0.4489349126815796,
0.9384198188781738
],
[
-2.7390880584716797,
0.624573290348053,
0.6313195824623108
],
[
-3.2135980129241943,
1... | [
[
8,
6,
7,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.886319160461426,
0,
0
],
[
0,
6.884458541870117,
0
],
[
0,
0,
4.757531642913818
]
]
] | [
{
"SMILES": "O=C(c1ccccc1S(=O)(=O)NCc1ccccc1)N1CCCC1",
"geom_id": 101712456,
"energy": -70.06108546,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 17,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.5624
}
] |
[
[
[
4.653772354125977,
3.493380069732666,
0.3233086168766022
],
[
4.600017070770264,
4.314631462097168,
-0.3851163983345032
],
[
5.694031715393066,
3.2904181480407715,
0.5621065497398376
],
[
4.134122848510742,
3.772430658... | [
[
6,
1,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1
]
... | [
[
[
10.58647346496582,
0,
0
],
[
0,
8.508546829223633,
0
],
[
0,
0,
4.301379680633545
]
]
] | [
{
"SMILES": "CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",
"geom_id": 113988055,
"energy": -82.79604391,
"charge": 0,
"totalconfs": 226,
"uniqueconfs": 67,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.07731
}
] |
[
[
[
-3.986483335494995,
-1.944644808769226,
-2.0610575675964355
],
[
-3.43721604347229,
-0.6803569793701172,
-1.474226713180542
],
[
-2.27461838722229,
-0.11244694143533707,
-1.9718031883239746
],
[
-1.7622652053833008,
1.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
7,
1,
6,
6,
7,
7,
6,
16,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
8,
1,
1... | [
[
[
10.581014633178711,
0,
0
],
[
0,
8.006589889526367,
0
],
[
0,
0,
6.274205684661865
]
]
] | [
{
"SMILES": "Cc1ccc(NCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1",
"geom_id": 92878433,
"energy": -83.96650409,
"charge": 0,
"totalconfs": 397,
"uniqueconfs": 204,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.42162
}
] |
[
[
[
4.5731048583984375,
1.7987688779830933,
-0.9737809896469116
],
[
3.4615776538848877,
1.3470124006271362,
-0.10738099366426468
],
[
2.6868817806243896,
0.21308016777038574,
-0.1441294401884079
],
[
1.7912359237670898,
0... | [
[
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
7,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.648367881774902,
0,
0
],
[
0,
7.506570339202881,
0
],
[
0,
0,
4.989441871643066
]
]
] | [
{
"SMILES": "Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c[nH]c2ccccc12",
"geom_id": 111494597,
"energy": -70.7745482,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 8,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.81175
}
] |
[
[
[
-6.526078701019287,
-2.2657370567321777,
0.47508400678634644
],
[
-6.577878952026367,
-2.447585105895996,
-0.6032423973083496
],
[
-5.535911560058594,
-1.319629192352295,
0.793784499168396
],
[
-4.236057758331299,
-1.6... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
7,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
17,
1,
1,
1,
... | [
[
[
14.027992248535156,
0,
0
],
[
0,
8.157262802124023,
0
],
[
0,
0,
4.276273727416992
]
]
] | [
{
"SMILES": "COc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CN1CCOCC1",
"geom_id": 113378214,
"energy": -81.43794588,
"charge": 0,
"totalconfs": 154,
"uniqueconfs": 30,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.41128
}
] |
[
[
[
2.667158603668213,
0.19098182022571564,
-3.077138900756836
],
[
2.7713420391082764,
0.6410576105117798,
-1.6716117858886719
],
[
1.8073688745498657,
1.1600379943847656,
-0.8337811231613159
],
[
0.3687956631183624,
1.30... | [
[
6,
6,
6,
6,
8,
7,
6,
1,
6,
1,
1,
6,
1,
6,
6,
1,
1,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
9,
9,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
8,... | [
[
[
9.586359977722168,
0,
0
],
[
0,
7.228315353393555,
0
],
[
0,
0,
6.727733612060547
]
]
] | [
{
"SMILES": "Cc1ncoc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1",
"geom_id": 107060264,
"energy": -85.07191387,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 37,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.39201
}
] |
[
[
[
-3.3013498783111572,
-1.3778738975524902,
-1.7202739715576172
],
[
-3.6041083335876465,
-0.5878164172172546,
-0.8472994565963745
],
[
-3.615206480026245,
-0.8913016319274902,
0.4633786082267761
],
[
-3.0781564712524414,
... | [
[
8,
6,
7,
6,
6,
8,
7,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1
]
] | [
[
[
10.871321678161621,
0,
0
],
[
0,
6.190834999084473,
0
],
[
0,
0,
4.406967639923096
]
]
] | [
{
"SMILES": "O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1cccs1",
"geom_id": 98254455,
"energy": -68.00540618,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 32,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.78172
}
] |
[
[
[
-1.5849274396896362,
-1.9925696849822998,
-0.015347777865827084
],
[
-2.301740884780884,
-1.004868507385254,
-0.004867101553827524
],
[
-1.7672127485275269,
0.2270745486021042,
-0.22383242845535278
],
[
-0.38537704944610596,... | [
[
8,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
9,
9,
9,
1,
1,
16,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1
]
] | [
[
[
14.68427848815918,
0,
0
],
[
0,
5.931138038635254,
0
],
[
0,
0,
4.16410493850708
]
]
] | [
{
"SMILES": "O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1",
"geom_id": 112652282,
"energy": -72.56535094,
"charge": 0,
"totalconfs": 102,
"uniqueconfs": 22,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.139
}
] |
[
[
[
-2.2858388423919678,
-2.0105834007263184,
-0.0009940577438101172
],
[
-1.3346985578536987,
-1.2676804065704346,
0.04624074324965477
],
[
-0.05993489548563957,
-1.6875240802764893,
-0.10510043054819107
],
[
1.11040461063385,
... | [
[
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.942797660827637,
0,
0
],
[
0,
6.005858898162842,
0
],
[
0,
0,
3.7147951126098633
]
]
] | [
{
"SMILES": "O=C(C[n+]1ccccc1)Nc1nc2ccccc2s1",
"geom_id": 130892646,
"energy": -51.80028553,
"charge": 1,
"totalconfs": 14,
"uniqueconfs": 5,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.78497
}
] |
[
[
[
-4.510347366333008,
-2.81473708152771,
-1.0872045755386353
],
[
-4.289337158203125,
-2.1535942554473877,
-1.9299322366714478
],
[
-3.9943912029266357,
-2.2982397079467773,
0.12215705960988998
],
[
-2.6606245040893555,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
1,
1,
6,
7,
16,
6,
1,
1,
6,
8,
7,
6,
6,
6,
7,
6,
6,
16,
6,
1,
1,
6,
1,
1,
6,
1,
1,
... | [
[
[
12.242881774902344,
0,
0
],
[
0,
7.395186901092529,
0
],
[
0,
0,
6.293834686279297
]
]
] | [
{
"SMILES": "COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1",
"geom_id": 105126736,
"energy": -84.7057105,
"charge": 0,
"totalconfs": 115,
"uniqueconfs": 33,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.47209
}
] |
[
[
[
1.6642416715621948,
2.8329668045043945,
0.017889952287077904
],
[
1.4830738306045532,
1.3476974964141846,
0.005579626187682152
],
[
2.572869062423706,
0.6356369256973267,
-0.0013861454790458083
],
[
2.5587096214294434,
... | [
[
6,
6,
7,
7,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
7,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.383685111999512,
0,
0
],
[
0,
6.569321632385254,
0
],
[
0,
0,
1.9207921028137207
]
]
] | [
{
"SMILES": "Cc1nnc(C)c2c(C)n(N)c(C)c12",
"geom_id": 109331734,
"energy": -40.2162661,
"charge": 0,
"totalconfs": 255,
"uniqueconfs": 2,
"degeneracy": 253,
"relativeenergy": 0,
"boltzmannweight": 0.99676
}
] |
[
[
[
-2.9074883460998535,
-2.700629234313965,
-0.2993111312389374
],
[
-3.2551722526550293,
-1.259272575378418,
-0.058336708694696426
],
[
-4.573556900024414,
-0.8882247805595398,
0.15326930582523346
],
[
-4.92702054977417,
... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
7,
6,
7,
7,
1,
1,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.42332649230957,
0,
0
],
[
0,
7.077125549316406,
0
],
[
0,
0,
2.185772657394409
]
]
] | [
{
"SMILES": "Cc1ccccc1Nc1nc(N)nc(CCl)n1",
"geom_id": 130708661,
"energy": -48.89094621,
"charge": 0,
"totalconfs": 40,
"uniqueconfs": 9,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.56816
}
] |
[
[
[
-3.8284049034118652,
-1.0294944047927856,
-2.964824676513672
],
[
-2.7929821014404297,
-0.47975432872772217,
-2.358151435852051
],
[
-2.912473440170288,
0.7143126726150513,
-1.4633631706237793
],
[
-3.9164772033691406,
... | [
[
6,
6,
6,
1,
1,
7,
6,
6,
6,
7,
6,
7,
7,
6,
7,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
16,
6,
6,
6,
6... | [
[
[
15.495365142822266,
0,
0
],
[
0,
9.099895477294922,
0
],
[
0,
0,
5.933903694152832
]
]
] | [
{
"SMILES": "C=CC[NH+]1C(c2ccccc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1",
"geom_id": 136610708,
"energy": -92.7937473,
"charge": 1,
"totalconfs": 100,
"uniqueconfs": 17,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.27854
}
] |
[
[
[
-0.10714471340179443,
-3.7055001258850098,
1.497720718383789
],
[
-0.7243726253509521,
-2.8747525215148926,
1.8322811126708984
],
[
-0.7011241912841797,
-4.352846622467041,
0.253196656703949
],
[
-0.7778273820877075,
-... | [
[
6,
1,
6,
6,
7,
6,
7,
6,
7,
6,
6,
1,
6,
8,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.468742370605469,
0,
0
],
[
0,
8.911371231079102,
0
],
[
0,
0,
4.125017166137695
]
]
] | [
{
"SMILES": "CCCNc1cc(COC)nc(-c2ccccc2)n1",
"geom_id": 119079104,
"energy": -54.6560022,
"charge": 0,
"totalconfs": 416,
"uniqueconfs": 47,
"degeneracy": 34,
"relativeenergy": 0,
"boltzmannweight": 0.25426
}
] |
[
[
[
1.0246508121490479,
4.510113716125488,
0.8377220630645752
],
[
1.0315754413604736,
3.8281667232513428,
-0.5226163268089294
],
[
1.9946054220199585,
3.9527993202209473,
-1.0222547054290771
],
[
0.23002634942531586,
4.22... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.88997745513916,
0,
0
],
[
0,
8.902606964111328,
0
],
[
0,
0,
2.6331729888916016
]
]
] | [
{
"SMILES": "CCOC(=O)/C(=C\\C=C\\c1ccccc1)NC(=O)c1ccccc1",
"geom_id": 93062959,
"energy": -67.61085277,
"charge": 0,
"totalconfs": 251,
"uniqueconfs": 17,
"degeneracy": 48,
"relativeenergy": 0,
"boltzmannweight": 0.57344
}
] |
[
[
[
-5.180209636688232,
-1.3731610774993896,
1.1969736814498901
],
[
-5.507368087768555,
-1.9487143754959106,
0.324887216091156
],
[
-5.0159173011779785,
-0.008991401642560959,
0.8858100771903992
],
[
-4.0250067710876465,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,... | [
[
[
11.087850570678711,
0,
0
],
[
0,
8.594130516052246,
0
],
[
0,
0,
6.79159688949585
]
]
] | [
{
"SMILES": "COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cc(OC)ccc2OC)cc1",
"geom_id": 102276658,
"energy": -89.6515529,
"charge": 0,
"totalconfs": 987,
"uniqueconfs": 105,
"degeneracy": 65,
"relativeenergy": 0,
"boltzmannweight": 0.31645
}
] |
[
[
[
-5.481987476348877,
-0.4837775230407715,
1.5778080224990845
],
[
-6.203275203704834,
0.1463981568813324,
1.6775919198989868
],
[
-5.7466139793396,
-1.3216160535812378,
0.47181135416030884
],
[
-5.471407413482666,
-0.64... | [
[
8,
1,
6,
6,
7,
1,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
12.600276947021484,
0,
0
],
[
0,
9.14082145690918,
0
],
[
0,
0,
3.6255710124969482
]
]
] | [
{
"SMILES": "OCC[NH+]1CCN(c2cc(-c3ccccc3)c3ccccc3n2)CC1",
"geom_id": 136839653,
"energy": -69.69010526,
"charge": 1,
"totalconfs": 268,
"uniqueconfs": 122,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.68675
}
] |
[
[
[
-4.7633771896362305,
-0.37032753229141235,
-0.8890423774719238
],
[
-3.429128646850586,
-0.6055537462234497,
-0.2521652579307556
],
[
-2.5497899055480957,
-1.56073796749115,
-0.6574403643608093
],
[
-1.2506502866744995,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
8,
7,
6,
1,
6,
1,
1,
6,
6,
8,
8,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
8,
6,
8,
6,
1,
1,
1,
1,... | [
[
[
9.855222702026367,
0,
0
],
[
0,
6.887503623962402,
0
],
[
0,
0,
5.396364212036133
]
]
] | [
{
"SMILES": "Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)CC3)cc2oc1=O",
"geom_id": 105431688,
"energy": -78.80155666,
"charge": 0,
"totalconfs": 413,
"uniqueconfs": 142,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.25792
}
] |
[
[
[
-1.688814401626587,
-0.4401799440383911,
-2.4678101539611816
],
[
-2.18745756149292,
0.09497322887182236,
-1.240268349647522
],
[
-3.220271587371826,
1.0779186487197876,
-1.2788785696029663
],
[
-2.7178640365600586,
-1... | [
[
8,
16,
8,
7,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
17,
1,
1,
6,
9,
9,
9,
1
]
] | [
[
[
7.049218654632568,
0,
0
],
[
0,
5.778675079345703,
0
],
[
0,
0,
5.586275100708008
]
]
] | [
{
"SMILES": "O=S(=O)(NCc1ccccn1)c1cc(C(F)(F)F)ccc1Cl",
"geom_id": 93608458,
"energy": -68.90885365,
"charge": 0,
"totalconfs": 151,
"uniqueconfs": 40,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.74159
}
] |
[
[
[
-1.2401396036148071,
-3.5510571002960205,
-0.19685518741607666
],
[
-1.496177315711975,
-2.4331750869750977,
-0.12759152054786682
],
[
-1.7653391361236572,
-1.0629420280456543,
-0.04293644428253174
],
[
-0.7667266726493835,
... | [
[
7,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
16,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1
]
] | [
[
[
12.76208209991455,
0,
0
],
[
0,
5.935160160064697,
0
],
[
0,
0,
2.450582981109619
]
]
] | [
{
"SMILES": "N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2",
"geom_id": 95672436,
"energy": -51.63823989,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 8,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.55289
}
] |
[
[
[
-3.6144378185272217,
-2.863372564315796,
2.120694875717163
],
[
-2.9051101207733154,
-3.3520259857177734,
2.78399658203125
],
[
-4.098425388336182,
-2.0571703910827637,
2.6681673526763916
],
[
-4.373690128326416,
-3.58... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
6,
6,
7,
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,... | [
[
[
11.218415260314941,
0,
0
],
[
0,
6.888924598693848,
0
],
[
0,
0,
6.0392165184021
]
]
] | [
{
"SMILES": "CC(C)CC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1",
"geom_id": 100705807,
"energy": -87.074064,
"charge": 0,
"totalconfs": 635,
"uniqueconfs": 278,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.37766
}
] |
[
[
[
1.925862431526184,
4.036711692810059,
0.006697709206491709
],
[
1.1209533214569092,
2.9706828594207764,
0.00935271754860878
],
[
1.5883859395980835,
1.6920801401138306,
0.00007791849930072203
],
[
2.990532159805298,
1.... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.185510635375977,
0,
0
],
[
0,
9.256278991699219,
0
],
[
0,
0,
1.87379789352417
]
]
] | [
{
"SMILES": "O/C=c1\\ccc2cccc3nc(C(F)(F)F)nc1c23",
"geom_id": 97240257,
"energy": -55.52291749,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 1,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.43481919169425964,
-1.9966423511505127,
-1.0023062229156494
],
[
-1.5934810638427734,
-1.435617446899414,
-0.6836685538291931
],
[
-1.70958411693573,
-0.11140431463718414,
-0.22743955254554749
],
[
-3.0092780590057373,
... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
35,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.720087051391602,
0,
0
],
[
0,
7.339348793029785,
0
],
[
0,
0,
2.3978219032287598
]
]
] | [
{
"SMILES": "Oc1ccc2ccccc2c1C=Nc1ccccc1Br",
"geom_id": 116572903,
"energy": -53.58379985,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.81372
}
] |
[
[
[
-4.792076110839844,
0.33900579810142517,
-1.9934858083724976
],
[
-4.80985164642334,
-1.0245201587677002,
-1.3122618198394775
],
[
-4.733892440795898,
-1.8213063478469849,
-2.0581753253936768
],
[
-5.738076686859131,
-... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
16,
8,
8,
6,
1,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1... | [
[
[
12.167861938476562,
0,
0
],
[
0,
7.7534499168396,
0
],
[
0,
0,
6.904731750488281
]
]
] | [
{
"SMILES": "CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O",
"geom_id": 110174569,
"energy": -97.35743208,
"charge": 0,
"totalconfs": 190,
"uniqueconfs": 73,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.49532
}
] |
[
[
[
1.355482816696167,
1.8172955513000488,
0.40194225311279297
],
[
0.8505900502204895,
0.68878173828125,
0.45720869302749634
],
[
-0.42874857783317566,
0.44141867756843567,
0.6365624666213989
],
[
-1.0670310258865356,
-0.... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
1,
6,... | [
[
[
18.502490997314453,
0,
0
],
[
0,
8.30885124206543,
0
],
[
0,
0,
4.739698886871338
]
]
] | [
{
"SMILES": "O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"geom_id": 133657338,
"energy": -95.90689607,
"charge": 1,
"totalconfs": 201,
"uniqueconfs": 92,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.34675
}
] |
[
[
[
5.57271146774292,
1.2817291021347046,
2.483424425125122
],
[
6.310458183288574,
0.9041860699653625,
3.1857752799987793
],
[
4.9010186195373535,
1.9540714025497437,
3.010777235031128
],
[
4.790694236755371,
0.1231499686... | [
[
6,
1,
1,
6,
7,
6,
8,
7,
6,
8,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.552379608154297,
0,
0
],
[
0,
7.532340049743652,
0
],
[
0,
0,
6.041581153869629
]
]
] | [
{
"SMILES": "CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1",
"geom_id": 110762743,
"energy": -89.97469226,
"charge": 0,
"totalconfs": 497,
"uniqueconfs": 216,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.3287
}
] |
[
[
[
-4.386233329772949,
-2.072971820831299,
-1.2449040412902832
],
[
-4.585662364959717,
-1.1632872819900513,
-1.8203281164169312
],
[
-4.243470191955566,
-1.7927448749542236,
0.12786747515201569
],
[
-3.203087329864502,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
6,
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
6,
1,
6,
6,
6,
8,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.086626052856445,
0,
0
],
[
0,
8.618803024291992,
0
],
[
0,
0,
5.494834899902344
]
]
] | [
{
"SMILES": "COc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1",
"geom_id": 97765581,
"energy": -68.01546815,
"charge": 0,
"totalconfs": 401,
"uniqueconfs": 11,
"degeneracy": 67,
"relativeenergy": 0,
"boltzmannweight": 0.54159
}
] |
[
[
[
3.180385112762451,
3.9797158241271973,
-0.7097845077514648
],
[
2.7445266246795654,
2.5521583557128906,
-0.7163684368133545
],
[
1.9906278848648071,
2.158862829208374,
-1.7425247430801392
],
[
1.5622644424438477,
0.910... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
7,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
35,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.560752868652344,
0,
0
],
[
0,
7.543974876403809,
0
],
[
0,
0,
5.7561540603637695
]
]
] | [
{
"SMILES": "Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1",
"geom_id": 104092032,
"energy": -79.36685145,
"charge": 0,
"totalconfs": 264,
"uniqueconfs": 42,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.48781
}
] |
[
[
[
-4.58554744720459,
-1.917017936706543,
-1.3115363121032715
],
[
-3.5926766395568848,
-1.6184509992599487,
-0.6811210513114929
],
[
-3.2063801288604736,
-0.37387558817863464,
-0.31495481729507446
],
[
-3.8297035694122314,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6... | [
[
[
13.231159210205078,
0,
0
],
[
0,
9.877406120300293,
0
],
[
0,
0,
4.589211463928223
]
]
] | [
{
"SMILES": "O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1",
"geom_id": 92417670,
"energy": -93.32194369,
"charge": 0,
"totalconfs": 50,
"uniqueconfs": 26,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.66253
}
] |
[
[
[
-2.2727608680725098,
-1.7888805866241455,
0.9079854488372803
],
[
-3.5794732570648193,
-1.4542629718780518,
0.19822445511817932
],
[
-3.4318525791168213,
-0.4241600036621094,
-0.9214545488357544
],
[
-4.3826799392700195,
... | [
[
6,
6,
6,
1,
1,
6,
6,
7,
7,
6,
7,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.53203010559082,
0,
0
],
[
0,
4.825010299682617,
0
],
[
0,
0,
3.5909042358398438
]
]
] | [
{
"SMILES": "CCCCc1nnc(NC(=O)COC)s1",
"geom_id": 92624682,
"energy": -47.07280777,
"charge": 0,
"totalconfs": 728,
"uniqueconfs": 281,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.077
}
] |
[
[
[
1.6621899604797363,
1.963657021522522,
-0.7051680088043213
],
[
1.8391083478927612,
2.8609671592712402,
-0.2703496515750885
],
[
0.6538428068161011,
1.8624351024627686,
-0.8038759827613831
],
[
2.188939094543457,
0.871... | [
[
7,
1,
1,
6,
1,
6,
8,
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
1,
8,
1,
1,
1,
8,
1,
1
]
] | [
[
[
7.194676399230957,
0,
0
],
[
0,
5.513371467590332,
0
],
[
0,
0,
4.278658866882324
]
]
] | [
{
"SMILES": "NC(C(=O)O)C(O)c1ccc(O)c(O)c1",
"geom_id": 87545541,
"energy": -48.13484471,
"charge": 0,
"totalconfs": 83,
"uniqueconfs": 77,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.76982
}
] |
[
[
[
-3.0287539958953857,
-2.830812692642212,
0.12741747498512268
],
[
-2.9315340518951416,
-1.4108668565750122,
0.3271530568599701
],
[
-3.8170359134674072,
-0.5916395783424377,
0.9225610494613647
],
[
-3.4350380897521973,
... | [
[
6,
7,
6,
7,
6,
6,
6,
8,
7,
6,
8,
7,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.909278869628906,
0,
0
],
[
0,
7.107555866241455,
0
],
[
0,
0,
4.404816627502441
]
]
] | [
{
"SMILES": "Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C",
"geom_id": 109676900,
"energy": -57.03659155,
"charge": 0,
"totalconfs": 84,
"uniqueconfs": 3,
"degeneracy": 70,
"relativeenergy": 0,
"boltzmannweight": 0.9332
}
] |
[
[
[
-1.6298139095306396,
-0.2546367347240448,
2.44861102104187
],
[
-1.7823257446289062,
0.5644443035125732,
1.2016175985336304
],
[
-0.8262162804603577,
1.531191349029541,
0.9225921034812927
],
[
-0.8738188743591309,
2.28... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
7,
6,
8,
6,
6,
8,
6,
8,
6,
6,
1,
35,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.531837463378906,
0,
0
],
[
0,
6.688281059265137,
0
],
[
0,
0,
5.091994762420654
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)c2coc(=O)c(Br)c2)ccc1C(C)C",
"geom_id": 119434744,
"energy": -61.64044304,
"charge": 0,
"totalconfs": 298,
"uniqueconfs": 19,
"degeneracy": 41,
"relativeenergy": 0,
"boltzmannweight": 0.61116
}
] |
[
[
[
-2.645970344543457,
-3.1673038005828857,
0.24311263859272003
],
[
-2.4714248180389404,
-4.07510232925415,
0.8149924278259277
],
[
-1.859980821609497,
-3.0564804077148438,
-0.49981987476348877
],
[
-3.5993406772613525,
... | [
[
6,
1,
1,
1,
6,
7,
16,
8,
8,
7,
6,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1... | [
[
[
10.666492462158203,
0,
0
],
[
0,
7.421822547912598,
0
],
[
0,
0,
4.4990434646606445
]
]
] | [
{
"SMILES": "CCN(CC)S(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1",
"geom_id": 119479870,
"energy": -71.22200342,
"charge": 0,
"totalconfs": 1227,
"uniqueconfs": 283,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.14004
}
] |
[
[
[
-2.922607421875,
-2.1469624042510986,
2.527205228805542
],
[
-1.9857257604599,
-2.577502727508545,
2.1630232334136963
],
[
-3.129276752471924,
-0.860767662525177,
1.9868847131729126
],
[
-2.109015464782715,
0.056390933... | [
[
6,
1,
8,
6,
6,
7,
6,
8,
6,
1,
1,
6,
1,
6,
1,
1,
6,
7,
6,
8,
6,
7,
8,
6,
6,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,... | [
[
[
10.01240348815918,
0,
0
],
[
0,
7.945879936218262,
0
],
[
0,
0,
6.539288520812988
]
]
] | [
{
"SMILES": "COCCN1CC(CNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)CC1=O",
"geom_id": 92951607,
"energy": -87.86919492,
"charge": 0,
"totalconfs": 576,
"uniqueconfs": 240,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.28577
}
] |
[
[
[
-0.7632867693901062,
-2.7325353622436523,
1.506699800491333
],
[
-1.6714216470718384,
-2.4734838008880615,
2.0482676029205322
],
[
-1.0338529348373413,
-3.1474480628967285,
0.5321457386016846
],
[
-0.19129326939582825,
... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
6,
6,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
6,
7,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.841259002685547,
0,
0
],
[
0,
7.643003463745117,
0
],
[
0,
0,
5.133689880371094
]
]
] | [
{
"SMILES": "COc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C",
"geom_id": 132204112,
"energy": -69.21570218,
"charge": 0,
"totalconfs": 114,
"uniqueconfs": 4,
"degeneracy": 46,
"relativeenergy": 0,
"boltzmannweight": 0.87582
}
] |
[
[
[
-1.6291424036026,
-4.914953708648682,
-1.8600810766220093
],
[
-2.5425667762756348,
-4.508219242095947,
-0.7138994932174683
],
[
-3.575936794281006,
-4.401160717010498,
-1.048346996307373
],
[
-2.483947515487671,
-5.23... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
7,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.276702880859375,
0,
0
],
[
0,
10.340404510498047,
0
],
[
0,
0,
5.117094993591309
]
]
] | [
{
"SMILES": "CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(Cl)cc1",
"geom_id": 103445683,
"energy": -71.9283355,
"charge": 0,
"totalconfs": 224,
"uniqueconfs": 36,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.20123
}
] |
[
[
[
5.409454822540283,
3.063433885574341,
-0.000570586125832051
],
[
6.489420413970947,
3.1830973625183105,
-0.00028884090716019273
],
[
4.971259117126465,
3.525322437286377,
0.8867875337600708
],
[
4.971896648406982,
3.52... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
16,
1,
1
]
] | [
[
[
14.84619140625,
0,
0
],
[
0,
7.105708122253418,
0
],
[
0,
0,
1.775834321975708
]
]
] | [
{
"SMILES": "COC(=O)c1sccc1NC(=O)Nc1ccc(C(C)=O)cc1",
"geom_id": 109888580,
"energy": -64.65115845,
"charge": 0,
"totalconfs": 145,
"uniqueconfs": 10,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.54696
}
] |
[
[
[
3.8072540760040283,
0.7237606644630432,
-0.8879870772361755
],
[
3.0568082332611084,
1.0354783535003662,
-1.6101003885269165
],
[
4.330291748046875,
-0.14631320536136627,
-1.280712604522705
],
[
4.524049282073975,
1.52... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
6,
7,
1,
1,
1,
1
]
] | [
[
[
8.841102600097656,
0,
0
],
[
0,
4.577966690063477,
0
],
[
0,
0,
2.790634870529175
]
]
] | [
{
"SMILES": "CCNc1ccc(C#N)cn1",
"geom_id": 131758925,
"energy": -30.451999,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 5,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.62876
}
] |
[
[
[
-4.925407886505127,
-0.9420667290687561,
-1.0438252687454224
],
[
-4.694852828979492,
-0.2828253507614136,
-0.20262879133224487
],
[
-3.760934829711914,
-1.4690427780151367,
-1.6376073360443115
],
[
-3.0436453819274902,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
7,
6,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,... | [
[
[
10.848901748657227,
0,
0
],
[
0,
6.154603004455566,
0
],
[
0,
0,
5.377513885498047
]
]
] | [
{
"SMILES": "COCc1ccc(C(=O)N2CCCC(CNC(=O)c3ccc(F)cc3)C2)o1",
"geom_id": 102043038,
"energy": -81.45106314,
"charge": 0,
"totalconfs": 220,
"uniqueconfs": 89,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.29911
}
] |
[
[
[
1.355985403060913,
3.8128318786621094,
1.0163450241088867
],
[
0.8384200930595398,
4.7034430503845215,
0.6463404893875122
],
[
0.7199888825416565,
3.2677195072174072,
1.7178611755371094
],
[
1.7613167762756348,
2.97039... | [
[
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
7,
1,
1,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1... | [
[
[
11.739517211914062,
0,
0
],
[
0,
7.940262794494629,
0
],
[
0,
0,
6.780847072601318
]
]
] | [
{
"SMILES": "COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N",
"geom_id": 119324518,
"energy": -88.68400097,
"charge": 0,
"totalconfs": 574,
"uniqueconfs": 45,
"degeneracy": 80,
"relativeenergy": 0,
"boltzmannweight": 0.55252
}
] |
[
[
[
-6.4554595947265625,
-0.18226005136966705,
-0.24056962132453918
],
[
-7.404428958892822,
0.3183225393295288,
-0.42668765783309937
],
[
-5.4836883544921875,
0.8344038128852844,
-0.23402568697929382
],
[
-4.181354999542236,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
8,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.461283683776855,
0,
0
],
[
0,
8.537654876708984,
0
],
[
0,
0,
4.427088737487793
]
]
] | [
{
"SMILES": "COc1ccc(N=C2SCC(=O)N2Cc2ccccc2)cc1",
"geom_id": 119939235,
"energy": -61.81066715,
"charge": 0,
"totalconfs": 143,
"uniqueconfs": 16,
"degeneracy": 49,
"relativeenergy": 0,
"boltzmannweight": 0.51251
}
] |
[
[
[
-5.443182945251465,
-0.570488691329956,
1.0687679052352905
],
[
-4.156057834625244,
-0.9041656255722046,
0.41021963953971863
],
[
-3.121541976928711,
-0.1247658059000969,
-0.04122724011540413
],
[
-2.193179130554199,
-... | [
[
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
11.387216567993164,
0,
0
],
[
0,
6.976430892944336,
0
],
[
0,
0,
5.3700151443481445
]
]
] | [
{
"SMILES": "Cc1onc(-c2ccccc2)c1CNC(=O)CN1C(=O)c2ccccc2C1=O",
"geom_id": 101206848,
"energy": -78.69314046,
"charge": 0,
"totalconfs": 299,
"uniqueconfs": 46,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.91595
}
] |
[
[
[
-4.933204174041748,
-2.7942705154418945,
0.6517996788024902
],
[
-5.384001731872559,
-3.014389753341675,
-0.32189083099365234
],
[
-5.712602615356445,
-2.474742889404297,
1.350231647491455
],
[
-4.4539995193481445,
-3.... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
7,
8,
8,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.353315353393555,
0,
0
],
[
0,
6.812038421630859,
0
],
[
0,
0,
3.7320632934570312
]
]
] | [
{
"SMILES": "COc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cn2)CC1",
"geom_id": 97610160,
"energy": -67.26352812,
"charge": 0,
"totalconfs": 244,
"uniqueconfs": 67,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.35007
}
] |
[
[
[
-6.864855766296387,
-2.5898869037628174,
-0.9887452721595764
],
[
-7.437220096588135,
-3.5151684284210205,
-1.0354933738708496
],
[
-5.650485038757324,
-2.9244885444641113,
-0.36421018838882446
],
[
-4.727535247802734,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
9,
1,
1,
1,
1,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
13.911032676696777,
0,
0
],
[
0,
8.767271041870117,
0
],
[
0,
0,
3.864548683166504
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)cc1",
"geom_id": 111733915,
"energy": -76.65734984,
"charge": 0,
"totalconfs": 136,
"uniqueconfs": 36,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.3006
}
] |
[
[
[
-2.2896111011505127,
-2.872451066970825,
-0.056708503514528275
],
[
-2.006260395050049,
-1.4644120931625366,
-0.028333958238363266
],
[
-0.7479738593101501,
-0.9293303489685059,
-0.02174193598330021
],
[
0.3635215163230896,
... | [
[
6,
7,
6,
6,
6,
7,
7,
6,
7,
7,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.895149230957031,
0,
0
],
[
0,
6.270029067993164,
0
],
[
0,
0,
4.302707672119141
]
]
] | [
{
"SMILES": "CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21",
"geom_id": 119892609,
"energy": -55.38590214,
"charge": 0,
"totalconfs": 140,
"uniqueconfs": 2,
"degeneracy": 67,
"relativeenergy": 0,
"boltzmannweight": 0.60489
}
] |
[
[
[
-0.5824428796768188,
-2.033353090286255,
1.0218614339828491
],
[
-1.4915499687194824,
-1.2506240606307983,
1.2223924398422241
],
[
-1.3732829093933105,
0.10152443498373032,
1.1551939249038696
],
[
-0.26349925994873047,
... | [
[
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
1,
16,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.033224105834961,
0,
0
],
[
0,
5.89190673828125,
0
],
[
0,
0,
6.158563613891602
]
]
] | [
{
"SMILES": "O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1",
"geom_id": 107124364,
"energy": -66.95093055,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 11,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.66952
}
] |
[
[
[
5.192694187164307,
0.2993188202381134,
1.4059864282608032
],
[
4.989464282989502,
0.5319780707359314,
2.4557690620422363
],
[
4.668734550476074,
1.2858701944351196,
0.5472723841667175
],
[
3.3322665691375732,
1.5028288... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
6,
6,
7,
7,
6,
1,
6,
6,
7,
6,
8,
6,
7,
16,
7,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.400423049926758,
0,
0
],
[
0,
7.301164150238037,
0
],
[
0,
0,
4.64316463470459
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)Nc2ccnn2C2CCN(C(=O)c3cnsn3)CC2)cc1",
"geom_id": 91929566,
"energy": -83.91764461,
"charge": 0,
"totalconfs": 207,
"uniqueconfs": 98,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.36816
}
] |
[
[
[
-2.9534196853637695,
-2.630232572555542,
-1.9929412603378296
],
[
-3.1528592109680176,
-2.07878041267395,
-1.013091802597046
],
[
-3.3544158935546875,
-1.33302903175354,
0.20842301845550537
],
[
-2.25571608543396,
-0.3... | [
[
7,
6,
6,
6,
6,
6,
7,
6,
7,
6,
7,
6,
1,
6,
7,
6,
8,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
7,
7,
1,
1,
1,
1
]
] | [
[
[
10.679676055908203,
0,
0
],
[
0,
7.043793678283691,
0
],
[
0,
0,
3.722337245941162
]
]
] | [
{
"SMILES": "N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N",
"geom_id": 103297679,
"energy": -61.08063863,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 20,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.33123
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.