position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
4.9488139152526855,
0.5515741109848022,
-0.7478880882263184
],
[
5.976825714111328,
0.7100183367729187,
-0.4331790804862976
],
[
4.5555009841918945,
1.489162802696228,
-1.1323519945144653
],
[
4.947389602661133,
-0.183... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
11.484931945800781,
0,
0
],
[
0,
5.359310150146484,
0
],
[
0,
0,
5.262783050537109
]
]
] | [
{
"SMILES": "CC(C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O",
"geom_id": 121685420,
"energy": -71.89731187,
"charge": 0,
"totalconfs": 142,
"uniqueconfs": 12,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.96874
}
] |
[
[
[
-2.505452871322632,
-3.415029525756836,
-0.25826337933540344
],
[
-2.8760812282562256,
-3.6924002170562744,
-1.2419637441635132
],
[
-3.273012399673462,
-2.867896795272827,
0.29265835881233215
],
[
-2.206993579864502,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
7,
6,
7,
7,
7,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
... | [
[
[
11.241996765136719,
0,
0
],
[
0,
9.322970390319824,
0
],
[
0,
0,
5.359455108642578
]
]
] | [
{
"SMILES": "COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccccc2)n2nnnc2N1",
"geom_id": 104443723,
"energy": -78.28570511,
"charge": 0,
"totalconfs": 357,
"uniqueconfs": 25,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.47137
}
] |
[
[
[
-1.6904085874557495,
-5.646007537841797,
-2.22619366645813
],
[
-0.6163989901542664,
-5.697221755981445,
-2.43345308303833
],
[
-1.9429528713226318,
-5.291474342346191,
-0.8895267844200134
],
[
-1.4879099130630493,
-4.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,... | [
[
[
12.683586120605469,
0,
0
],
[
0,
11.884264945983887,
0
],
[
0,
0,
5.579425811767578
]
]
] | [
{
"SMILES": "COc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1",
"geom_id": 93486919,
"energy": -87.12420106,
"charge": 0,
"totalconfs": 826,
"uniqueconfs": 23,
"degeneracy": 314,
"relativeenergy": 0,
"boltzmannweight": 0.61578
}
] |
[
[
[
-2.0002567768096924,
-1.8583903312683105,
2.64668869972229
],
[
-1.3119471073150635,
-1.8927383422851562,
1.6541802883148193
],
[
-0.019074849784374237,
-2.1491928100585938,
1.5565654039382935
],
[
0.638383686542511,
-... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
6,
7,
1,
1,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
8.765861511230469,
0,
0
],
[
0,
6.625394821166992,
0
],
[
0,
0,
6.231106758117676
]
]
] | [
{
"SMILES": "O=c1nc2ccccc2c2n1CC(CN1CCN(c3cccc(Cl)c3)CC1)N2",
"geom_id": 100241933,
"energy": -79.49832527,
"charge": 0,
"totalconfs": 109,
"uniqueconfs": 104,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.40645
}
] |
[
[
[
-6.510712146759033,
-0.350434809923172,
0.7861677408218384
],
[
-6.049870491027832,
1.0999118089675903,
0.8188625574111938
],
[
-6.445138931274414,
1.642421007156372,
-0.04653527960181236
],
[
-6.361710071563721,
1.591... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
14.826787948608398,
0,
0
],
[
0,
5.750771522521973,
0
],
[
0,
0,
5.61333703994751
]
]
] | [
{
"SMILES": "CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2cccs2)cc1",
"geom_id": 99554989,
"energy": -77.60789105,
"charge": 0,
"totalconfs": 237,
"uniqueconfs": 38,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.12856
}
] |
[
[
[
4.091055393218994,
0.6626470685005188,
2.581052303314209
],
[
4.684559345245361,
0.5156875848770142,
3.4803555011749268
],
[
3.6092464923858643,
1.636203408241272,
2.6409049034118652
],
[
3.3197214603424072,
-0.1032729... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
7,
16,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.079026222229004,
0,
0
],
[
0,
6.497117042541504,
0
],
[
0,
0,
6.608180046081543
]
]
] | [
{
"SMILES": "CCc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O",
"geom_id": 101397761,
"energy": -70.06655426,
"charge": 0,
"totalconfs": 462,
"uniqueconfs": 98,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.10593
}
] |
[
[
[
-5.188763618469238,
-2.9978995323181152,
0.9097784757614136
],
[
-4.890328407287598,
-3.9311776161193848,
0.43932512402534485
],
[
-5.068050861358643,
-3.0583436489105225,
1.9937070608139038
],
[
-6.234048366546631,
-2... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
8,
6,
6,
1,
6,
8,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
13.51893424987793,
0,
0
],
[
0,
7.129299640655518,
0
],
[
0,
0,
5.056653022766113
]
]
] | [
{
"SMILES": "COC(=O)c1cc(COC(=O)c2ccc3ccccc3n2)oc1C",
"geom_id": 100233084,
"energy": -69.46818415,
"charge": 0,
"totalconfs": 347,
"uniqueconfs": 58,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.36141
}
] |
[
[
[
0.4999738037586212,
0.4008748531341553,
2.632333993911743
],
[
0.6738314032554626,
-0.5821421146392822,
1.5211261510849
],
[
-0.2692110538482666,
-1.5093013048171997,
1.195395588874817
],
[
-0.039837729185819626,
-2.45... | [
[
6,
6,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
17,
8,
1,
1,
6,
6,
8,
7,
6,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1... | [
[
[
11.269908905029297,
0,
0
],
[
0,
7.5030598640441895,
0
],
[
0,
0,
6.356542110443115
]
]
] | [
{
"SMILES": "Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc(O)c(Cl)cc12",
"geom_id": 92315173,
"energy": -90.81582644,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.99991
}
] |
[
[
[
-1.391800045967102,
-2.234590530395508,
1.2677767276763916
],
[
-1.4733965396881104,
-1.1518107652664185,
1.3027549982070923
],
[
-1.9321036338806152,
-2.64076566696167,
2.1185648441314697
],
[
-1.8755887746810913,
-2.... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
16,
1,
1,
1,
1,
6,
1,
1,
1,
6... | [
[
[
9.729837417602539,
0,
0
],
[
0,
8.600411415100098,
0
],
[
0,
0,
7.183842658996582
]
]
] | [
{
"SMILES": "CC(C)(C)n1nnnc1C(c1cccs1)N1CCCc2ccccc21",
"geom_id": 131370867,
"energy": -70.27455742,
"charge": 0,
"totalconfs": 555,
"uniqueconfs": 87,
"degeneracy": 33,
"relativeenergy": 0,
"boltzmannweight": 0.19013
}
] |
[
[
[
2.074493885040283,
3.5052120685577393,
0.23833107948303223
],
[
3.249610424041748,
2.5858356952667236,
0.5370903611183167
],
[
2.812455415725708,
1.2655280828475952,
0.2849506437778473
],
[
3.6865384578704834,
0.222013... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
16,
8,
8,
6,
6,
8,
7,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1... | [
[
[
12.87932014465332,
0,
0
],
[
0,
8.53014850616455,
0
],
[
0,
0,
5.69233512878418
]
]
] | [
{
"SMILES": "CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C",
"geom_id": 107919990,
"energy": -92.21718385,
"charge": 0,
"totalconfs": 1731,
"uniqueconfs": 243,
"degeneracy": 56,
"relativeenergy": 0,
"boltzmannweight": 0.20926
}
] |
[
[
[
2.198570966720581,
2.8244032859802246,
-0.9976672530174255
],
[
1.61135995388031,
3.6201059818267822,
-0.5452834963798523
],
[
1.9100525379180908,
2.739217758178711,
-2.0433993339538574
],
[
3.248093605041504,
3.107670... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
7,
6,
8,
6,
1,
1,
6,
1,
6,
8,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.616181373596191,
0,
0
],
[
0,
7.039227485656738,
0
],
[
0,
0,
4.404891014099121
]
]
] | [
{
"SMILES": "CC(C)CCN1CC(C(=O)NC(C)C)CC1=O",
"geom_id": 101105693,
"energy": -54.13300887,
"charge": 0,
"totalconfs": 781,
"uniqueconfs": 156,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.21187
}
] |
[
[
[
-6.027405261993408,
-0.1946045309305191,
2.09940767288208
],
[
-4.792926788330078,
-0.24091176688671112,
1.2539992332458496
],
[
-3.545724630355835,
-0.4158865213394165,
1.8453212976455688
],
[
-2.3975799083709717,
-0.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1... | [
[
[
12.874584197998047,
0,
0
],
[
0,
8.957830429077148,
0
],
[
0,
0,
5.734898567199707
]
]
] | [
{
"SMILES": "Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NC2CCCCC2)cc1",
"geom_id": 109269910,
"energy": -86.05032406,
"charge": 0,
"totalconfs": 453,
"uniqueconfs": 136,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.36164
}
] |
[
[
[
5.400312423706055,
1.7576462030410767,
-0.9952521920204163
],
[
4.936291694641113,
0.3329145312309265,
-0.8206230401992798
],
[
5.654027938842773,
-0.597518265247345,
-1.135239601135254
],
[
3.602034091949463,
0.107206... | [
[
6,
6,
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
6,
8,
8,
6,
6,
6,
6,
6,
6,
6,
17,
1,
9,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.653252601623535,
0,
0
],
[
0,
6.228184700012207,
0
],
[
0,
0,
4.940488815307617
]
]
] | [
{
"SMILES": "CC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2Cl)c1C",
"geom_id": 109811674,
"energy": -66.35217926,
"charge": 0,
"totalconfs": 332,
"uniqueconfs": 30,
"degeneracy": 52,
"relativeenergy": 0,
"boltzmannweight": 0.45947
}
] |
[
[
[
-3.047245979309082,
-1.212712049484253,
-2.0015246868133545
],
[
-2.5607526302337646,
-1.5897886753082275,
-0.6934283971786499
],
[
-1.26531982421875,
-2.103508472442627,
-0.596210777759552
],
[
-0.4872880280017853,
-2... | [
[
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
8,
7,
1,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1... | [
[
[
8.977798461914062,
0,
0
],
[
0,
7.528125762939453,
0
],
[
0,
0,
5.766816139221191
]
]
] | [
{
"SMILES": "CN(c1ccc(OCC(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1",
"geom_id": 111729364,
"energy": -88.00716381,
"charge": 0,
"totalconfs": 376,
"uniqueconfs": 129,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.14913
}
] |
[
[
[
-3.132772922515869,
-2.7594659328460693,
-0.012648261152207851
],
[
-3.1357924938201904,
-1.4792507886886597,
-0.8383367657661438
],
[
-3.689962387084961,
-0.3032783269882202,
-0.03593980520963669
],
[
-3.6574480533599854,
... | [
[
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
7,
6,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.01935863494873,
0,
0
],
[
0,
9.189767837524414,
0
],
[
0,
0,
5.215091705322266
]
]
] | [
{
"SMILES": "CCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21",
"geom_id": 111196808,
"energy": -74.74942835,
"charge": 0,
"totalconfs": 605,
"uniqueconfs": 362,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.15172
}
] |
[
[
[
-7.92219877243042,
-0.5150691866874695,
-0.12465492635965347
],
[
-7.221506118774414,
0.5169515609741211,
0.7545668482780457
],
[
-6.165836334228516,
1.175970435142517,
0.08606334775686264
],
[
-4.9849629402160645,
0.5... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
1,
6,
7,
6,
16,
7,
6,
8,
6,
1,
1,
1,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1... | [
[
[
14.173858642578125,
0,
0
],
[
0,
6.530610084533691,
0
],
[
0,
0,
7.1584320068359375
]
]
] | [
{
"SMILES": "CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCCc2ccccc2)cc1",
"geom_id": 102020175,
"energy": -87.32280913,
"charge": 0,
"totalconfs": 1426,
"uniqueconfs": 459,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.29533
}
] |
[
[
[
-4.498307704925537,
-1.341398000717163,
-0.10051056742668152
],
[
-3.360950469970703,
-0.3727811574935913,
-0.063196562230587
],
[
-2.0491092205047607,
-0.8113965392112732,
-0.017989372834563255
],
[
-1.0227476358413696,
... | [
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
7,
6,
8,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
8,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.863533020019531,
0,
0
],
[
0,
5.464716911315918,
0
],
[
0,
0,
4.570181846618652
]
]
] | [
{
"SMILES": "Cc1ccnc(N2C(=O)OC(C)(C)C2(C)O)c1",
"geom_id": 106518938,
"energy": -51.98263253,
"charge": 0,
"totalconfs": 84,
"uniqueconfs": 1,
"degeneracy": 84,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.6636695861816406,
-2.260524034500122,
-1.767356276512146
],
[
-2.235046863555908,
-1.3391960859298706,
-1.6756693124771118
],
[
-0.7095193862915039,
-2.039332628250122,
-2.239856243133545
],
[
-2.213796854019165,
-2... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1... | [
[
[
9.967870712280273,
0,
0
],
[
0,
8.039619445800781,
0
],
[
0,
0,
5.069665908813477
]
]
] | [
{
"SMILES": "CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1",
"geom_id": 131882089,
"energy": -77.07937104,
"charge": 0,
"totalconfs": 230,
"uniqueconfs": 75,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.28472
}
] |
[
[
[
-4.207174777984619,
-0.07921748608350754,
-2.0230276584625244
],
[
-5.080965042114258,
-0.17697831988334656,
-1.6234039068222046
],
[
-3.314040422439575,
-0.9399855732917786,
-1.3651591539382935
],
[
-3.103619337081909,
... | [
[
8,
1,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
9,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,... | [
[
[
16.679283142089844,
0,
0
],
[
0,
5.784863471984863,
0
],
[
0,
0,
4.906893730163574
]
]
] | [
{
"SMILES": "OCC1(Cc2ccccc2)CCN(C2CCN(c3ccc(F)c(F)c3)CC2)CC1",
"geom_id": 119655957,
"energy": -86.10387005,
"charge": 0,
"totalconfs": 305,
"uniqueconfs": 243,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.10327
}
] |
[
[
[
6.5116286277771,
0.11580507457256317,
-0.5545065999031067
],
[
7.591711521148682,
-0.00958079844713211,
-0.5550481677055359
],
[
6.055524826049805,
-0.8447423577308655,
-0.3238507807254791
],
[
6.19701623916626,
0.4185... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
7,
6,
8,
6,
1,
1,
1,
6,
1,
1,
1... | [
[
[
12.474958419799805,
0,
0
],
[
0,
8.005754470825195,
0
],
[
0,
0,
5.356328964233398
]
]
] | [
{
"SMILES": "CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1",
"geom_id": 118093516,
"energy": -97.72302345,
"charge": 0,
"totalconfs": 749,
"uniqueconfs": 117,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.30006
}
] |
[
[
[
-6.867722034454346,
-1.3747384548187256,
-0.9410810470581055
],
[
-5.404635906219482,
-1.2723357677459717,
-0.6358622908592224
],
[
-4.4858903884887695,
-0.9795141816139221,
-1.629949927330017
],
[
-3.1263034343719482,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
6,
7,
6,
6,
6,
7,
7,
6,
8,
6,
1,
1,
6,
8,
7,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,... | [
[
[
12.929305076599121,
0,
0
],
[
0,
8.163961410522461,
0
],
[
0,
0,
7.042430877685547
]
]
] | [
{
"SMILES": "Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccn4)c(=O)c32)c(C)c1",
"geom_id": 103216030,
"energy": -96.55255017,
"charge": 0,
"totalconfs": 698,
"uniqueconfs": 88,
"degeneracy": 41,
"relativeenergy": 0,
"boltzmannweight": 0.67339
}
] |
[
[
[
-4.895818710327148,
-0.7552823424339294,
-0.572758674621582
],
[
-3.2232158184051514,
-1.1438157558441162,
-0.4272245764732361
],
[
-2.332874059677124,
-0.6918156147003174,
-1.3901841640472412
],
[
-0.9871144890785217,
... | [
[
17,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
6,
1,
1,
16,
6,
7,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
8,
8,
1,
1
]
] | [
[
[
9.978302001953125,
0,
0
],
[
0,
5.51944637298584,
0
],
[
0,
0,
4.327364444732666
]
]
] | [
{
"SMILES": "Clc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)cc1",
"geom_id": 102329600,
"energy": -67.55988587,
"charge": 0,
"totalconfs": 155,
"uniqueconfs": 102,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.43266
}
] |
[
[
[
3.917496681213379,
1.1347064971923828,
1.316781997680664
],
[
3.185081720352173,
0.655214250087738,
0.47831499576568604
],
[
3.5780322551727295,
-0.3768519163131714,
-0.30472758412361145
],
[
4.511020660400391,
-0.7158... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
7,
16,
6,
6,
6,
1,
1,
1
]
] | [
[
[
8.249931335449219,
0,
0
],
[
0,
6.109364986419678,
0
],
[
0,
0,
4.337921142578125
]
]
] | [
{
"SMILES": "O=C(NCc1ccc2c(c1)OCO2)c1ccc2snnc2c1",
"geom_id": 91289878,
"energy": -61.94463433,
"charge": 0,
"totalconfs": 57,
"uniqueconfs": 40,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.55159
}
] |
[
[
[
-5.480701446533203,
-0.051859017461538315,
1.2524834871292114
],
[
-4.311952590942383,
-0.2629111707210541,
2.2063183784484863
],
[
-3.2021632194519043,
0.7702966928482056,
2.00445818901062
],
[
-2.629671573638916,
0.7... | [
[
6,
6,
6,
7,
6,
8,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
1,
6,
6,
7,
1,
1,
7,
6,
8,
7,
6,
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
... | [
[
[
12.111734390258789,
0,
0
],
[
0,
7.987940311431885,
0
],
[
0,
0,
5.547082901000977
]
]
] | [
{
"SMILES": "CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
"geom_id": 102519128,
"energy": -95.49105981,
"charge": 0,
"totalconfs": 247,
"uniqueconfs": 78,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.49909
}
] |
[
[
[
5.420851707458496,
0.274107426404953,
-0.9188295602798462
],
[
4.675843238830566,
1.294270396232605,
-0.43285563588142395
],
[
3.304211378097534,
1.1624188423156738,
-0.4104103446006775
],
[
2.5290842056274414,
2.20876... | [
[
9,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
7,
6,
6,
6,
7,
6,
6,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
13.155927658081055,
0,
0
],
[
0,
10.550716400146484,
0
],
[
0,
0,
3.9118905067443848
]
]
] | [
{
"SMILES": "Fc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1",
"geom_id": 131391156,
"energy": -86.64221176,
"charge": 0,
"totalconfs": 219,
"uniqueconfs": 97,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.11612
}
] |
[
[
[
3.784888505935669,
2.4179341793060303,
-0.09272591024637222
],
[
3.792994260787964,
0.9216169714927673,
0.03349445015192032
],
[
4.979225158691406,
0.23955291509628296,
0.2517867982387543
],
[
5.004566669464111,
-1.138... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
7,
6,
7,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.151622772216797,
0,
0
],
[
0,
6.373147010803223,
0
],
[
0,
0,
2.182307004928589
]
]
] | [
{
"SMILES": "Cc1ccccc1N/C=C/C(=C(C#N)C#N)N(C)C",
"geom_id": 121942349,
"energy": -51.87774012,
"charge": 0,
"totalconfs": 298,
"uniqueconfs": 9,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 0.65536
}
] |
[
[
[
-2.7252652645111084,
-2.8399875164031982,
-2.761664628982544
],
[
-3.7973105907440186,
-2.6714980602264404,
-2.8375515937805176
],
[
-2.431631565093994,
-3.5124473571777344,
-3.565416097640991
],
[
-2.200033664703369,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
8,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
35,
1,
1,
1,
1,
1... | [
[
[
10.503555297851562,
0,
0
],
[
0,
10.175488471984863,
0
],
[
0,
0,
7.470716953277588
]
]
] | [
{
"SMILES": "CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)cc1",
"geom_id": 107711293,
"energy": -93.37350214,
"charge": 0,
"totalconfs": 1033,
"uniqueconfs": 220,
"degeneracy": 62,
"relativeenergy": 0,
"boltzmannweight": 0.33124
}
] |
[
[
[
1.3878705501556396,
3.3588995933532715,
0.7841552495956421
],
[
0.7853373885154724,
2.9842984676361084,
-0.4469730854034424
],
[
-0.3242606818675995,
3.767174482345581,
-0.8153623938560486
],
[
-1.5528347492218018,
3.5... | [
[
6,
8,
6,
6,
7,
6,
8,
6,
7,
6,
8,
6,
1,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
15.042116165161133,
0,
0
],
[
0,
9.252334594726562,
0
],
[
0,
0,
5.83432149887085
]
]
] | [
{
"SMILES": "COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(C)cc1",
"geom_id": 113969947,
"energy": -104.30293038,
"charge": 0,
"totalconfs": 879,
"uniqueconfs": 217,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.61444
}
] |
[
[
[
5.261490821838379,
0.5792837738990784,
-0.0287377517670393
],
[
3.9026880264282227,
-0.0016721547581255436,
0.014427329413592815
],
[
3.6543359756469727,
-1.2567378282546997,
0.11670295894145966
],
[
2.362246036529541,
... | [
[
6,
6,
7,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
1,
16,
1,
1,
1
]
] | [
[
[
11.902263641357422,
0,
0
],
[
0,
4.489615440368652,
0
],
[
0,
0,
1.757441520690918
]
]
] | [
{
"SMILES": "Cc1nnc(NC(=O)c2ccccc2F)s1",
"geom_id": 113846078,
"energy": -46.30833527,
"charge": 0,
"totalconfs": 28,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.8253
}
] |
[
[
[
-7.749055862426758,
-2.5350232124328613,
1.337772250175476
],
[
-6.662342071533203,
-1.5417466163635254,
1.0621546506881714
],
[
-5.394486427307129,
-1.9528913497924805,
0.6700713038444519
],
[
-4.400684833526611,
-1.0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
6,
7,
16,
6,
6,
1,
7,
6,
8,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
... | [
[
[
15.54206657409668,
0,
0
],
[
0,
7.202658653259277,
0
],
[
0,
0,
6.593806743621826
]
]
] | [
{
"SMILES": "Cc1ccc(-c2csc(/C=C3\\SC(C)C(=O)N3CC(=O)Nc3ccccc3F)n2)cc1",
"geom_id": 109595511,
"energy": -87.63015833,
"charge": 0,
"totalconfs": 230,
"uniqueconfs": 48,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.36487
}
] |
[
[
[
-1.4849159717559814,
-0.2967774271965027,
-3.0067830085754395
],
[
-1.350990653038025,
1.0448049306869507,
-2.312683343887329
],
[
-1.430387258529663,
1.8714531660079956,
-3.027733564376831
],
[
-2.1206140518188477,
1.... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
7,
7,
1,
1,
6,
7,
6,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
6,
6,
6,
1,
1,... | [
[
[
10.520898818969727,
0,
0
],
[
0,
6.7476043701171875,
0
],
[
0,
0,
6.126358985900879
]
]
] | [
{
"SMILES": "CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1",
"geom_id": 112853016,
"energy": -87.86486094,
"charge": 0,
"totalconfs": 782,
"uniqueconfs": 414,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.39192
}
] |
[
[
[
-4.272898197174072,
-2.216024398803711,
1.3430057764053345
],
[
-5.295112133026123,
-1.3891711235046387,
0.6207403540611267
],
[
-6.623385906219482,
-1.7861846685409546,
0.626853883266449
],
[
-7.6109619140625,
-1.0234... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
8,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
14.91946792602539,
0,
0
],
[
0,
8.386783599853516,
0
],
[
0,
0,
4.631392955780029
]
]
] | [
{
"SMILES": "Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCC3=O)C2)CC1",
"geom_id": 96238475,
"energy": -89.68434908,
"charge": 0,
"totalconfs": 517,
"uniqueconfs": 270,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.26292
}
] |
[
[
[
-6.07223653793335,
-1.2332403659820557,
-0.9415798783302307
],
[
-5.489521026611328,
-2.1480462551116943,
-0.8633257150650024
],
[
-7.128519058227539,
-1.4920722246170044,
-0.9459558725357056
],
[
-5.8274970054626465,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.999822616577148,
0,
0
],
[
0,
4.9087982177734375,
0
],
[
0,
0,
3.3513667583465576
]
]
] | [
{
"SMILES": "CCc1ccc(OC(=O)Nc2ccccc2)cc1",
"geom_id": 99971589,
"energy": -50.84953841,
"charge": 0,
"totalconfs": 148,
"uniqueconfs": 19,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.43154
}
] |
[
[
[
-7.302890300750732,
-1.3917979001998901,
0.003923398908227682
],
[
-7.4975905418396,
-0.7929447889328003,
0.8993678689002991
],
[
-5.991935729980469,
-1.9031260013580322,
-0.0009908309439197183
],
[
-4.950351238250732,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1
]
] | [
[
[
14.285282135009766,
0,
0
],
[
0,
7.574678421020508,
0
],
[
0,
0,
1.7932922840118408
]
]
] | [
{
"SMILES": "COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1",
"geom_id": 109120899,
"energy": -66.60535682,
"charge": 0,
"totalconfs": 73,
"uniqueconfs": 6,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.59212
}
] |
[
[
[
-1.3886138200759888,
-1.487568974494934,
-2.741199493408203
],
[
-2.0167016983032227,
-0.6888279914855957,
-2.0967140197753906
],
[
-1.5250719785690308,
0.5343968868255615,
-1.6786580085754395
],
[
-0.18080627918243408,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
35,
1,
7,
8,
8,
1,
1,
1,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
8.774765968322754,
0,
0
],
[
0,
5.301664352416992,
0
],
[
0,
0,
6.422318458557129
]
]
] | [
{
"SMILES": "O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccc([N+](=O)[O-])cc1Br",
"geom_id": 117747600,
"energy": -74.71856236,
"charge": 0,
"totalconfs": 58,
"uniqueconfs": 34,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.27571
}
] |
[
[
[
3.0076231956481934,
1.6461663246154785,
-1.4027725458145142
],
[
3.1402575969696045,
2.310276746749878,
-2.252666473388672
],
[
3.961939811706543,
1.1710511445999146,
-1.1897796392440796
],
[
2.527489185333252,
2.40640... | [
[
6,
1,
1,
6,
1,
1,
6,
7,
6,
7,
7,
7,
6,
7,
6,
6,
1,
1,
6,
6,
8,
7,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,... | [
[
[
10.52309799194336,
0,
0
],
[
0,
8.85599136352539,
0
],
[
0,
0,
7.758934020996094
]
]
] | [
{
"SMILES": "CCC(C)(C)n1nnnc1C(c1cc(OC)ccc1OC)N1CCC(C(N)=O)CC1",
"geom_id": 103506095,
"energy": -91.05520924,
"charge": 0,
"totalconfs": 947,
"uniqueconfs": 322,
"degeneracy": 67,
"relativeenergy": 0,
"boltzmannweight": 0.52729
}
] |
[
[
[
0.5201500654220581,
2.617894411087036,
2.24355411529541
],
[
1.2119718790054321,
2.139625072479248,
1.0044119358062744
],
[
1.8145222663879395,
0.8909037113189697,
0.9663479328155518
],
[
2.422215700149536,
0.431800007... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
7,
6,
7,
7,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
9.894615173339844,
0,
0
],
[
0,
6.924715995788574,
0
],
[
0,
0,
5.347521781921387
]
]
] | [
{
"SMILES": "Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)o2)c1",
"geom_id": 93145722,
"energy": -58.06491924,
"charge": 0,
"totalconfs": 112,
"uniqueconfs": 9,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.39832
}
] |
[
[
[
4.361242771148682,
1.2393306493759155,
1.8680424690246582
],
[
4.4983015060424805,
0.3797428607940674,
2.5304722785949707
],
[
3.8241777420043945,
0.8509047031402588,
0.6241646409034729
],
[
2.6142196655273438,
0.25503... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
17,
1,
16,
8,
8,
7,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.985979080200195,
0,
0
],
[
0,
6.496546745300293,
0
],
[
0,
0,
4.741217613220215
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl",
"geom_id": 91747364,
"energy": -56.78307839,
"charge": 0,
"totalconfs": 282,
"uniqueconfs": 84,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.14591
}
] |
[
[
[
-5.549365997314453,
-2.487196445465088,
0.24864985048770905
],
[
-5.005960464477539,
-1.0975568294525146,
0.11029244214296341
],
[
-5.846948146820068,
-0.0014031778555363417,
0.0037080314941704273
],
[
-5.325675964355469,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
7,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.906972885131836,
0,
0
],
[
0,
6.486866474151611,
0
],
[
0,
0,
2.2282323837280273
]
]
] | [
{
"SMILES": "Cc1ccc(O)c(N/C=C/C(=O)c2ccc(F)cc2)c1",
"geom_id": 105055938,
"energy": -57.16951787,
"charge": 0,
"totalconfs": 63,
"uniqueconfs": 6,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.90806
}
] |
[
[
[
3.5390360355377197,
0.743645429611206,
-1.087981104850769
],
[
2.6130619049072266,
1.1271538734436035,
-0.4149363338947296
],
[
2.390777349472046,
0.7608028650283813,
0.8665192127227783
],
[
1.567848563194275,
1.126443... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
1,
1
]
] | [
[
[
8.586613655090332,
0,
0
],
[
0,
7.136778831481934,
0
],
[
0,
0,
4.763568878173828
]
]
] | [
{
"SMILES": "O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1",
"geom_id": 100698628,
"energy": -67.04766308,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 41,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.51777
}
] |
[
[
[
-6.444343090057373,
-0.015044105239212513,
1.927708387374878
],
[
-6.451801776885986,
0.775990903377533,
0.6256371140480042
],
[
-6.042191028594971,
-0.0956953912973404,
-0.567441999912262
],
[
-4.628735542297363,
-0.6... | [
[
6,
6,
6,
6,
8,
7,
6,
6,
7,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.167303085327148,
0,
0
],
[
0,
4.999197006225586,
0
],
[
0,
0,
4.253795623779297
]
]
] | [
{
"SMILES": "CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1",
"geom_id": 117455609,
"energy": -59.85929585,
"charge": 0,
"totalconfs": 264,
"uniqueconfs": 36,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.1937
}
] |
[
[
[
3.535818099975586,
1.2882599830627441,
-1.5493781566619873
],
[
2.676499843597412,
0.0748504102230072,
-1.3009804487228394
],
[
1.6595524549484253,
-0.16580748558044434,
-1.9071677923202515
],
[
3.1298298835754395,
-0.... | [
[
6,
6,
8,
7,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.299795150756836,
0,
0
],
[
0,
7.481328964233398,
0
],
[
0,
0,
6.170072078704834
]
]
] | [
{
"SMILES": "CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1",
"geom_id": 118047090,
"energy": -92.93739234,
"charge": 0,
"totalconfs": 706,
"uniqueconfs": 126,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.21149
}
] |
[
[
[
-4.573354244232178,
-2.258753538131714,
0.6385695934295654
],
[
-3.4622836112976074,
-1.339582920074463,
0.26277074217796326
],
[
-3.5323071479797363,
-0.001339881680905819,
0.022112542763352394
],
[
-2.2551348209381104,
... | [
[
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6,
8,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.837677001953125,
0,
0
],
[
0,
7.1067094802856445,
0
],
[
0,
0,
3.215667486190796
]
]
] | [
{
"SMILES": "Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1C",
"geom_id": 118565842,
"energy": -67.76209974,
"charge": 0,
"totalconfs": 183,
"uniqueconfs": 37,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.49616
}
] |
[
[
[
0.46793821454048157,
-1.7700139284133911,
-2.833124876022339
],
[
1.4271438121795654,
-1.8050516843795776,
-3.347557306289673
],
[
0.36001262068748474,
-0.46585312485694885,
-2.3216934204101562
],
[
-0.7874709963798523,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
17,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.126089096069336,
0,
0
],
[
0,
7.526950836181641,
0
],
[
0,
0,
6.0739946365356445
]
]
] | [
{
"SMILES": "COc1cc(C)ccc1OCCCOc1c(Cl)cccc1Cl",
"geom_id": 107134653,
"energy": -66.88726681,
"charge": 0,
"totalconfs": 706,
"uniqueconfs": 245,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.41324
}
] |
[
[
[
-0.4230024516582489,
-3.21673583984375,
-1.1854883432388306
],
[
-1.0346564054489136,
-3.284477949142456,
0.19941659271717072
],
[
-1.0840107202529907,
-4.311439037322998,
0.5576854944229126
],
[
-0.4868937134742737,
-... | [
[
6,
6,
1,
1,
16,
6,
7,
6,
6,
6,
7,
1,
17,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.835756301879883,
0,
0
],
[
0,
7.681582450866699,
0
],
[
0,
0,
2.7888686656951904
]
]
] | [
{
"SMILES": "CCSc1ncc(Cl)c(C(=O)Nc2ccccc2F)n1",
"geom_id": 122049015,
"energy": -58.8311623,
"charge": 0,
"totalconfs": 56,
"uniqueconfs": 15,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.58385
}
] |
[
[
[
-3.6662099361419678,
-2.4012770652770996,
0.29134994745254517
],
[
-3.652576208114624,
-1.0813190937042236,
-0.43950822949409485
],
[
-2.8409783840179443,
-0.7959279417991638,
-1.298482060432434
],
[
-4.623108863830566,
... | [
[
6,
6,
8,
7,
1,
6,
1,
1,
6,
1,
1,
6,
6,
6,
7,
6,
7,
6,
7,
8,
7,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
6,... | [
[
[
12.949857711791992,
0,
0
],
[
0,
7.509978294372559,
0
],
[
0,
0,
5.888554573059082
]
]
] | [
{
"SMILES": "CC(=O)NCCC1CCN(c2nc3nonc3nc2N(C)Cc2ccccc2)CC1",
"geom_id": 93532787,
"energy": -87.33075901,
"charge": 0,
"totalconfs": 654,
"uniqueconfs": 146,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.5803
}
] |
[
[
[
-2.8923161029815674,
-1.695371150970459,
-1.361558198928833
],
[
-2.4169812202453613,
-0.9626380801200867,
-0.22625386714935303
],
[
-3.11322283744812,
-1.0589534044265747,
1.0247409343719482
],
[
-2.3464035987854004,
... | [
[
8,
16,
8,
7,
1,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1
]
] | [
[
[
7.437883377075195,
0,
0
],
[
0,
5.84938907623291,
0
],
[
0,
0,
6.080653190612793
]
]
] | [
{
"SMILES": "O=S(=O)(NCCn1ccc2ccccc21)c1ccc(F)cc1",
"geom_id": 132227337,
"energy": -63.87234118,
"charge": 0,
"totalconfs": 126,
"uniqueconfs": 71,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.55111
}
] |
[
[
[
-8.541657447814941,
1.0811976194381714,
0.7572686672210693
],
[
-7.13422155380249,
0.8731951117515564,
0.28525808453559875
],
[
-6.8641228675842285,
0.0674537718296051,
-0.815149188041687
],
[
-5.576603412628174,
-0.12... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
1,
6,
7,
6,
8,
6,
6,
7,
7,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
6,... | [
[
[
18.113094329833984,
0,
0
],
[
0,
5.1329665184021,
0
],
[
0,
0,
4.617356300354004
]
]
] | [
{
"SMILES": "Cc1ccc(N2CCN(C(=O)c3cn(CC4CCCCC4)nn3)C(C)C2)cc1",
"geom_id": 92963114,
"energy": -81.66602558,
"charge": 0,
"totalconfs": 570,
"uniqueconfs": 107,
"degeneracy": 32,
"relativeenergy": 0,
"boltzmannweight": 0.16732
}
] |
[
[
[
-3.833207607269287,
-3.2794203758239746,
0.1160825565457344
],
[
-4.359928607940674,
-2.8286073207855225,
-0.7215927243232727
],
[
-4.334541320800781,
-4.204986095428467,
0.3857313394546509
],
[
-2.8183798789978027,
-3... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
7,
6,
7,
6,
16,
1,
16,
6,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.496399879455566,
0,
0
],
[
0,
8.136590003967285,
0
],
[
0,
0,
5.212458610534668
]
]
] | [
{
"SMILES": "CCc1cc2c(SCC(=O)N3CC(=O)Nc4ccccc43)ncnc2s1",
"geom_id": 100408753,
"energy": -73.08983503,
"charge": 0,
"totalconfs": 250,
"uniqueconfs": 105,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.19024
}
] |
[
[
[
-4.276817321777344,
-1.3199962377548218,
-0.02100173383951187
],
[
-2.923419713973999,
-1.3926993608474731,
-0.017487362027168274
],
[
-2.248335838317871,
-1.5927226543426514,
-1.2053884267807007
],
[
-0.8703009486198425,
... | [
[
9,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
7,
6,
17,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.353876113891602,
0,
0
],
[
0,
4.764467239379883,
0
],
[
0,
0,
4.572003364562988
]
]
] | [
{
"SMILES": "Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1",
"geom_id": 102872989,
"energy": -58.94055508,
"charge": 0,
"totalconfs": 260,
"uniqueconfs": 72,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.29549
}
] |
[
[
[
-0.19240780174732208,
-2.7078983783721924,
1.778253197669983
],
[
-0.09911689162254333,
-3.499614953994751,
0.5717406868934631
],
[
-1.1512142419815063,
-3.846564769744873,
-0.2036401778459549
],
[
-1.0138667821884155,
... | [
[
6,
7,
6,
8,
6,
1,
1,
8,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
1,
6,
6,
6,
1,
1,... | [
[
[
12.920021057128906,
0,
0
],
[
0,
10.032804489135742,
0
],
[
0,
0,
5.998078346252441
]
]
] | [
{
"SMILES": "CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2)C1CCS(=O)(=O)C1",
"geom_id": 99796794,
"energy": -114.15773514,
"charge": 0,
"totalconfs": 454,
"uniqueconfs": 298,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.21178
}
] |
[
[
[
-0.6882225871086121,
-3.8604447841644287,
-1.515238881111145
],
[
-1.07986319065094,
-3.6790807247161865,
-0.0548056922852993
],
[
-1.946130633354187,
-4.300007343292236,
0.18672631680965424
],
[
-0.25005197525024414,
... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
12.08790397644043,
0,
0
],
[
0,
8.518729209899902,
0
],
[
0,
0,
4.027970314025879
]
]
] | [
{
"SMILES": "CCOc1c(C(N)=O)c(-c2ccccc2)c2c(=O)[nH]c3ccccc3n12",
"geom_id": 114805589,
"energy": -72.52845094,
"charge": 0,
"totalconfs": 116,
"uniqueconfs": 12,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.51831
}
] |
[
[
[
4.795620918273926,
1.660731554031372,
-0.5902426838874817
],
[
3.64980411529541,
2.004157781600952,
-0.570199191570282
],
[
2.704414129257202,
1.6164790391921997,
-1.4313182830810547
],
[
2.8947885036468506,
0.40334129... | [
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
7,
8,
8,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
1,
1,
1
]
] | [
[
[
9.950382232666016,
0,
0
],
[
0,
7.721163749694824,
0
],
[
0,
0,
5.8509721755981445
]
]
] | [
{
"SMILES": "O=C(CNC(=O)c1ccc(Br)cc1)OCc1cc([N+](=O)[O-])cc2c1OCOC2",
"geom_id": 109908816,
"energy": -84.5362107,
"charge": 0,
"totalconfs": 263,
"uniqueconfs": 142,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.80664
}
] |
[
[
[
2.8860998153686523,
0.23950833082199097,
-2.2146401405334473
],
[
2.948812246322632,
-0.1767435073852539,
-1.077444076538086
],
[
4.023889064788818,
-0.07881547510623932,
-0.2712300419807434
],
[
5.118466854095459,
0.8... | [
[
8,
6,
7,
6,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
35,
1,
1,
1
]
] | [
[
[
10.65185546875,
0,
0
],
[
0,
9.693406105041504,
0
],
[
0,
0,
4.14533805847168
]
]
] | [
{
"SMILES": "O=C(NCCCO)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1",
"geom_id": 102230399,
"energy": -70.03614986,
"charge": 0,
"totalconfs": 102,
"uniqueconfs": 66,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.20464
}
] |
[
[
[
-1.6151384115219116,
-2.1423768997192383,
1.435167670249939
],
[
-1.5346513986587524,
-1.6892619132995605,
0.3112315237522125
],
[
-2.6294658184051514,
-1.2658568620681763,
-0.38078057765960693
],
[
-2.617708206176758,
... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
9,
9,
8,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
6,
6,
7,
6,
1,
1,
1,
17,
1... | [
[
[
10.16488265991211,
0,
0
],
[
0,
5.384649276733398,
0
],
[
0,
0,
5.358786582946777
]
]
] | [
{
"SMILES": "O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1",
"geom_id": 85571874,
"energy": -85.21998749,
"charge": 0,
"totalconfs": 168,
"uniqueconfs": 145,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.59877
}
] |
[
[
[
-0.0003776616940740496,
-3.4352779388427734,
-0.6481088995933533
],
[
0.8791278004646301,
-3.2461774349212646,
-1.2583496570587158
],
[
-0.0014474154449999332,
-4.481013298034668,
-0.3510690927505493
],
[
-0.8789569139480591... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.152737617492676,
0,
0
],
[
0,
7.439901351928711,
0
],
[
0,
0,
2.4687652587890625
]
]
] | [
{
"SMILES": "CCn1c2ccccc2c(=O)c2ccccc21",
"geom_id": 114661876,
"energy": -45.75750136,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.99355
}
] |
[
[
[
4.082815170288086,
0.5105413198471069,
-1.8220607042312622
],
[
3.9369118213653564,
1.4570056200027466,
-1.293834924697876
],
[
3.1157546043395996,
-0.4438301920890808,
-1.4455687999725342
],
[
1.8110989332199097,
-0.1... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
7,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.53380298614502,
0,
0
],
[
0,
7.0939741134643555,
0
],
[
0,
0,
5.212287902832031
]
]
] | [
{
"SMILES": "COc1cccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1",
"geom_id": 94563625,
"energy": -71.96039324,
"charge": 0,
"totalconfs": 166,
"uniqueconfs": 64,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.55616
}
] |
[
[
[
-0.3939060866832733,
-2.8005290031433105,
-3.5201804637908936
],
[
0.150290384888649,
-3.4348692893981934,
-2.8246912956237793
],
[
-0.7358787059783936,
-1.4684637784957886,
-2.8649845123291016
],
[
0.5150265097618103,
... | [
[
6,
1,
6,
6,
1,
1,
6,
7,
6,
1,
1,
6,
1,
1,
1,
6,
1,
6,
6,
7,
6,
8,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
6,... | [
[
[
8.979019165039062,
0,
0
],
[
0,
9.786566734313965,
0
],
[
0,
0,
7.702080249786377
]
]
] | [
{
"SMILES": "CCCCN(CC)CCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O",
"geom_id": 103117916,
"energy": -93.1594595,
"charge": 0,
"totalconfs": 1447,
"uniqueconfs": 838,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.22441
}
] |
[
[
[
7.101128101348877,
2.6944918632507324,
0.08461606502532959
],
[
6.044346809387207,
2.6192946434020996,
-1.0085664987564087
],
[
6.499499797821045,
2.6666042804718018,
-2.000140905380249
],
[
5.320878028869629,
3.432198... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
7,
1,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1... | [
[
[
16.224849700927734,
0,
0
],
[
0,
7.215806484222412,
0
],
[
0,
0,
4.487038612365723
]
]
] | [
{
"SMILES": "CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(Cl)cc2)NC(=O)NC1C",
"geom_id": 94936001,
"energy": -79.01335781,
"charge": 0,
"totalconfs": 917,
"uniqueconfs": 259,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.11906
}
] |
[
[
[
-1.940588116645813,
-1.9306718111038208,
-2.571187734603882
],
[
-2.846161127090454,
-1.236002802848816,
-1.606223225593567
],
[
-3.7728447914123535,
-1.937110185623169,
-0.8444440364837646
],
[
-4.61142635345459,
-1.2... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
7,
16,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
9.780871391296387,
0,
0
],
[
0,
7.662461280822754,
0
],
[
0,
0,
6.734001159667969
]
]
] | [
{
"SMILES": "Cc1cccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1",
"geom_id": 113643907,
"energy": -87.64640007,
"charge": 0,
"totalconfs": 143,
"uniqueconfs": 78,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.40628
}
] |
[
[
[
-1.8683111667633057,
2.466564655303955,
1.5075347423553467
],
[
-1.9488555192947388,
1.2659977674484253,
0.7200472354888916
],
[
-2.8235321044921875,
0.9009608030319214,
-0.25428250432014465
],
[
-2.4951555728912354,
-... | [
[
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,
35,
1,
1,
1,
1,
7,
6,
6,
1,
1,
6,
6,
8,
7,
1,
1,
6,
6,
1,
1... | [
[
[
16.036739349365234,
0,
0
],
[
0,
6.904626846313477,
0
],
[
0,
0,
5.546041965484619
]
]
] | [
{
"SMILES": "Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C",
"geom_id": 103257580,
"energy": -88.53459957,
"charge": 0,
"totalconfs": 402,
"uniqueconfs": 59,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.27478
}
] |
[
[
[
-7.91611385345459,
-2.5724973678588867,
0.4588099718093872
],
[
-7.635969161987305,
-1.123115062713623,
0.8335394263267517
],
[
-6.4442291259765625,
-1.0074797868728638,
1.7815755605697632
],
[
-6.122745037078857,
0.45... | [
[
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
6,
8,
7,
1,
6,
6,
6,... | [
[
[
15.882644653320312,
0,
0
],
[
0,
9.246603012084961,
0
],
[
0,
0,
6.425695419311523
]
]
] | [
{
"SMILES": "CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1",
"geom_id": 110091363,
"energy": -104.24050482,
"charge": 0,
"totalconfs": 1616,
"uniqueconfs": 905,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.04476
}
] |
[
[
[
5.09954309463501,
2.685744524002075,
0.4931223392486572
],
[
5.096290111541748,
3.292299270629883,
1.3949179649353027
],
[
4.412470817565918,
1.3510997295379639,
0.7548072338104248
],
[
4.406429767608643,
0.49735924601... | [
[
6,
1,
6,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1
]
] | [
[
[
12.271324157714844,
0,
0
],
[
0,
5.841303825378418,
0
],
[
0,
0,
2.8534820079803467
]
]
] | [
{
"SMILES": "CCCSc1nnc(Nc2ccccc2C)s1",
"geom_id": 100220454,
"energy": -48.60993723,
"charge": 0,
"totalconfs": 276,
"uniqueconfs": 51,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.36272
}
] |
[
[
[
-2.0628442764282227,
-1.7054327726364136,
1.9394090175628662
],
[
-3.344242572784424,
-1.4216455221176147,
1.805999994277954
],
[
-3.945142984390259,
-0.5728840231895447,
0.7232938408851624
],
[
-3.0046582221984863,
-0... | [
[
6,
6,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.488927841186523,
0,
0
],
[
0,
6.763548851013184,
0
],
[
0,
0,
5.145895004272461
]
]
] | [
{
"SMILES": "C=CCNC(=O)CN1C(=O)c2cccc3cccc1c23",
"geom_id": 103110572,
"energy": -55.39376332,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 14,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.38475
}
] |
[
[
[
-2.3755087852478027,
-0.5431720018386841,
2.810870885848999
],
[
-2.613943338394165,
0.15070001780986786,
3.6226420402526855
],
[
-2.9385786056518555,
-1.4646929502487183,
2.9495067596435547
],
[
-1.3047689199447632,
-... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
7,
7,
6,
7,
7,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.37708568572998,
0,
0
],
[
0,
8.653416633605957,
0
],
[
0,
0,
5.311709403991699
]
]
] | [
{
"SMILES": "COc1ccccc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C",
"geom_id": 114043661,
"energy": -75.36713302,
"charge": 0,
"totalconfs": 417,
"uniqueconfs": 38,
"degeneracy": 37,
"relativeenergy": 0,
"boltzmannweight": 0.52329
}
] |
[
[
[
-5.28660249710083,
-2.1504769325256348,
1.872119665145874
],
[
-4.778690814971924,
-2.165874481201172,
0.4613697826862335
],
[
-4.156711578369141,
-3.2910959720611572,
-0.060210470110177994
],
[
-3.643719434738159,
-3.... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
16,
8,
8,
6,
7,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.75859260559082,
0,
0
],
[
0,
6.647067070007324,
0
],
[
0,
0,
5.584320545196533
]
]
] | [
{
"SMILES": "Cc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Br)cc2)s1",
"geom_id": 93307008,
"energy": -75.34621688,
"charge": 0,
"totalconfs": 289,
"uniqueconfs": 79,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.14316
}
] |
[
[
[
-0.24480515718460083,
-3.034374952316284,
-0.5804685950279236
],
[
0.10076618939638138,
-1.5430924892425537,
0.04563829302787781
],
[
-0.7015919089317322,
-0.916761040687561,
0.9263597726821899
],
[
-2.093595266342163,
... | [
[
16,
6,
7,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1
]
] | [
[
[
10.887443542480469,
0,
0
],
[
0,
6.960853576660156,
0
],
[
0,
0,
3.23431134223938
]
]
] | [
{
"SMILES": "S=C(NCc1ccccn1)Nc1ccccc1Cl",
"geom_id": 94430560,
"energy": -50.52922802,
"charge": 0,
"totalconfs": 31,
"uniqueconfs": 22,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.52305
}
] |
[
[
[
-1.529766321182251,
-2.402092695236206,
-0.00004067070040036924
],
[
-0.7101737260818481,
-0.8966312408447266,
0.00012279910151846707
],
[
-1.4370951652526855,
0.2753705680370331,
0.00003096029831795022
],
[
-0.7179631590843... | [
[
17,
6,
6,
6,
7,
7,
7,
6,
6,
6,
17,
17,
1,
17
]
] | [
[
[
6.292707443237305,
0,
0
],
[
0,
6.84860897064209,
0
],
[
0,
0,
0.000364708888810128
]
]
] | [
{
"SMILES": "Clc1c(Cl)c(Cl)c2n[nH]nc2c1Cl",
"geom_id": 104097831,
"energy": -40.31687585,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-4.331457138061523,
-0.8960450887680054,
-1.5724574327468872
],
[
-4.844013214111328,
-1.8125602006912231,
-1.8529819250106812
],
[
-3.6633315086364746,
-0.6101073622703552,
-2.381073474884033
],
[
-5.070328235626221,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
7,
1,
6,
1,
1,
6,
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
9.195159912109375,
0,
0
],
[
0,
7.3530378341674805,
0
],
[
0,
0,
4.787874698638916
]
]
] | [
{
"SMILES": "CCc1ccc(C(=O)NCC2COc3ccccc3O2)o1",
"geom_id": 102777525,
"energy": -62.14888664,
"charge": 0,
"totalconfs": 189,
"uniqueconfs": 110,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.274
}
] |
[
[
[
-2.7735226154327393,
-0.20647695660591125,
3.4522292613983154
],
[
-3.166914701461792,
-0.15399815142154694,
2.440448045730591
],
[
-1.355454683303833,
-0.7453925013542175,
3.4103074073791504
],
[
-1.3205013275146484,
... | [
[
6,
1,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
1,
1,
8,
6,
8,
6,
6,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
... | [
[
[
9.18179988861084,
0,
0
],
[
0,
7.334476947784424,
0
],
[
0,
0,
7.109185695648193
]
]
] | [
{
"SMILES": "CCOC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C",
"geom_id": 116197248,
"energy": -95.65755681,
"charge": 0,
"totalconfs": 1250,
"uniqueconfs": 127,
"degeneracy": 145,
"relativeenergy": 0,
"boltzmannweight": 0.47941
}
] |
[
[
[
5.689542770385742,
-2.6009902954101562,
-0.327239066362381
],
[
6.216218948364258,
-1.283207654953003,
0.14313764870166779
],
[
7.5771026611328125,
-1.1119052171707153,
0.36308738589286804
],
[
8.092185974121094,
0.095... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
... | [
[
[
15.574495315551758,
0,
0
],
[
0,
6.24315071105957,
0
],
[
0,
0,
5.561882495880127
]
]
] | [
{
"SMILES": "Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1",
"geom_id": 113478754,
"energy": -82.95558505,
"charge": 0,
"totalconfs": 227,
"uniqueconfs": 34,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.22218
}
] |
[
[
[
9.1004056930542,
0.8883814811706543,
-0.1040777787566185
],
[
8.967379570007324,
1.3638725280761719,
-1.0807623863220215
],
[
8.2362642288208,
-0.212230384349823,
0.05611312389373779
],
[
6.898550987243652,
-0.00548981... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
17.537750244140625,
0,
0
],
[
0,
6.9525275230407715,
0
],
[
0,
0,
3.040475845336914
]
]
] | [
{
"SMILES": "COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1",
"geom_id": 97069962,
"energy": -70.32843376,
"charge": 0,
"totalconfs": 540,
"uniqueconfs": 20,
"degeneracy": 192,
"relativeenergy": 0,
"boltzmannweight": 0.5418
}
] |
[
[
[
-1.6514619588851929,
-0.8961831331253052,
2.6541996002197266
],
[
-1.963504672050476,
-1.5253082513809204,
1.816764235496521
],
[
-0.8071427941322327,
0.15476557612419128,
2.2289938926696777
],
[
0.3222407400608063,
-0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
6,
8,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
35,
1,
6,
7,
7,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1... | [
[
[
9.595939636230469,
0,
0
],
[
0,
8.190753936767578,
0
],
[
0,
0,
6.063603401184082
]
]
] | [
{
"SMILES": "COc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC(C)(C)C",
"geom_id": 132372113,
"energy": -80.07799559,
"charge": 0,
"totalconfs": 489,
"uniqueconfs": 52,
"degeneracy": 96,
"relativeenergy": 0,
"boltzmannweight": 0.82509
}
] |
[
[
[
-4.658456802368164,
-1.0185825824737549,
0.9849164485931396
],
[
-4.283064365386963,
-1.7152814865112305,
-0.31720587611198425
],
[
-3.7355103492736816,
-2.6320998668670654,
-0.0915629044175148
],
[
-3.4466300010681152,
... | [
[
6,
6,
1,
6,
7,
6,
6,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.204885482788086,
0,
0
],
[
0,
7.721066474914551,
0
],
[
0,
0,
4.103414535522461
]
]
] | [
{
"SMILES": "CCCn1c(N)c(Sc2ccccc2)c(=O)n(CCC)c1=O",
"geom_id": 114521348,
"energy": -65.18707269,
"charge": 0,
"totalconfs": 393,
"uniqueconfs": 53,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.08812
}
] |
[
[
[
-5.582934379577637,
-1.9665247201919556,
-0.8989400267601013
],
[
-4.868195056915283,
-0.7700758576393127,
-0.3529258072376251
],
[
-3.4868175983428955,
-0.6788361072540283,
-0.403626948595047
],
[
-2.816394090652466,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.138951301574707,
0,
0
],
[
0,
6.27523946762085,
0
],
[
0,
0,
2.791442394256592
]
]
] | [
{
"SMILES": "Cc1cccc(-c2cc3c(N=O)c4ccccc4c-3n[nH]2)c1",
"geom_id": 92415836,
"energy": -57.9033413,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.55727
}
] |
[
[
[
-2.425720691680908,
-0.6098873615264893,
2.577538013458252
],
[
-2.162656307220459,
0.22330844402313232,
1.4777990579605103
],
[
-1.9271234273910522,
-0.35575833916664124,
0.259099543094635
],
[
-1.859946608543396,
-1.... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
1,
6,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.383839130401611,
0,
0
],
[
0,
7.01472806930542,
0
],
[
0,
0,
6.684603214263916
]
]
] | [
{
"SMILES": "COc1ccccc1CCNC1CCCCCC1",
"geom_id": 114541850,
"energy": -54.00830149,
"charge": 0,
"totalconfs": 815,
"uniqueconfs": 551,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.05071
}
] |
[
[
[
-4.8322434425354,
-2.908202886581421,
0.5694705247879028
],
[
-4.22039794921875,
-1.5652803182601929,
0.31725433468818665
],
[
-3.9713406562805176,
-1.122699499130249,
-0.9750000238418579
],
[
-3.417576551437378,
0.125... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.627416610717773,
0,
0
],
[
0,
6.796477794647217,
0
],
[
0,
0,
4.607626914978027
]
]
] | [
{
"SMILES": "Cc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1",
"geom_id": 102930840,
"energy": -60.39566106,
"charge": 0,
"totalconfs": 351,
"uniqueconfs": 21,
"degeneracy": 69,
"relativeenergy": 0,
"boltzmannweight": 0.89003
}
] |
[
[
[
-4.233055114746094,
-1.6761866807937622,
-0.7318651080131531
],
[
-3.360804319381714,
-1.9955905675888062,
-0.15260693430900574
],
[
-4.203427791595459,
-0.2853788733482361,
-0.9625082612037659
],
[
-4.2136125564575195,
... | [
[
6,
1,
8,
6,
6,
6,
7,
7,
6,
7,
6,
6,
6,
8,
1,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
16... | [
[
[
9.877941131591797,
0,
0
],
[
0,
7.759425163269043,
0
],
[
0,
0,
6.871987342834473
]
]
] | [
{
"SMILES": "COCCc1nn2c(=O)cc(COC(=O)c3cc(OC)c(OC)c(OC)c3)nc2s1",
"geom_id": 102348774,
"energy": -91.89459249,
"charge": 0,
"totalconfs": 1821,
"uniqueconfs": 441,
"degeneracy": 44,
"relativeenergy": 0,
"boltzmannweight": 0.46866
}
] |
[
[
[
-2.970787763595581,
-4.215023517608643,
-0.08282408863306046
],
[
-2.2858479022979736,
-2.895420551300049,
0.044947076588869095
],
[
-0.9736019968986511,
-2.912766218185425,
0.22739729285240173
],
[
-0.36737439036369324,
... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1
]
] | [
[
[
12.235109329223633,
0,
0
],
[
0,
9.333995819091797,
0
],
[
0,
0,
4.105332374572754
]
]
] | [
{
"SMILES": "Cc1cc(-c2ccccc2)nc(SC(C(=O)O)c2ccccc2)n1",
"geom_id": 111430617,
"energy": -66.0762201,
"charge": 0,
"totalconfs": 306,
"uniqueconfs": 56,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.23817
}
] |
[
[
[
-3.130007266998291,
-4.11590576171875,
0.6581774353981018
],
[
-1.9889765977859497,
-2.9358270168304443,
0.10563482344150543
],
[
-2.2537569999694824,
-1.594899296760559,
0.2955327033996582
],
[
-1.3148555755615234,
-0... | [
[
17,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.46594524383545,
0,
0
],
[
0,
8.891157150268555,
0
],
[
0,
0,
4.039641857147217
]
]
] | [
{
"SMILES": "Clc1ccc2c(c1)c1cc(Cl)ccc1n2CN1CCOCC1",
"geom_id": 93904949,
"energy": -63.63752168,
"charge": 0,
"totalconfs": 21,
"uniqueconfs": 8,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.56641
}
] |
[
[
[
1.758935809135437,
0.13657663762569427,
2.467677593231201
],
[
1.725614070892334,
-0.06118875369429588,
1.1368157863616943
],
[
0.6348811388015747,
-0.13845646381378174,
0.3380512595176697
],
[
1.0747392177581787,
-0.4... | [
[
8,
6,
6,
16,
6,
7,
6,
7,
7,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.771346092224121,
0,
0
],
[
0,
9.325065612792969,
0
],
[
0,
0,
5.301675796508789
]
]
] | [
{
"SMILES": "Oc1c(C(c2ccccc2)N2CCCCC2)sc2ncnn12",
"geom_id": 94742347,
"energy": -62.46773254,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 36,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.26852
}
] |
[
[
[
3.112058162689209,
2.2159388065338135,
-0.4912676215171814
],
[
3.404888868331909,
0.8825957179069519,
-0.6831027865409851
],
[
2.496554136276245,
-0.0641302689909935,
-0.22987063229084015
],
[
1.2996101379394531,
0.30... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
1,
6,
1,
1,
7,
1,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.247186660766602,
0,
0
],
[
0,
6.655689716339111,
0
],
[
0,
0,
4.7937517166137695
]
]
] | [
{
"SMILES": "c1ccc2c(C[NH+]3CCOCC3)csc2c1",
"geom_id": 133373959,
"energy": -45.82186565,
"charge": 1,
"totalconfs": 11,
"uniqueconfs": 7,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.78525
}
] |
[
[
[
-2.2599380016326904,
-2.7101974487304688,
0.49484407901763916
],
[
-3.0860676765441895,
-2.2677648067474365,
1.0418962240219116
],
[
-2.3032052516937256,
-3.793731927871704,
0.5575910806655884
],
[
-2.2774477005004883,
... | [
[
6,
1,
1,
1,
16,
6,
6,
1,
1,
6,
6,
7,
7,
6,
16,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
8,
7,
6,
8,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
... | [
[
[
14.095375061035156,
0,
0
],
[
0,
7.602344989776611,
0
],
[
0,
0,
4.663487434387207
]
]
] | [
{
"SMILES": "CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1",
"geom_id": 105960225,
"energy": -75.53027376,
"charge": 0,
"totalconfs": 3895,
"uniqueconfs": 964,
"degeneracy": 165,
"relativeenergy": 0,
"boltzmannweight": 0.40053
}
] |
[
[
[
0.6260031461715698,
1.801537036895752,
1.8546308279037476
],
[
1.4589564800262451,
1.3935556411743164,
1.0565763711929321
],
[
2.753566026687622,
1.6556984186172485,
1.0962947607040405
],
[
3.7327911853790283,
1.160093... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
7,
6,
1,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
14.93550968170166,
0,
0
],
[
0,
7.010171413421631,
0
],
[
0,
0,
4.335349082946777
]
]
] | [
{
"SMILES": "O=C(C[NH+]1CCN(C2CCCCC2)CC1)Nc1cccc2ccccc12",
"geom_id": 131870271,
"energy": -74.90547062,
"charge": 1,
"totalconfs": 70,
"uniqueconfs": 47,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.24423
}
] |
[
[
[
2.546827554702759,
1.2572702169418335,
1.8137133121490479
],
[
2.545837640762329,
2.3282630443573,
1.9943755865097046
],
[
2.7503788471221924,
0.7493321299552917,
2.752751350402832
],
[
1.5574443340301514,
0.9598903059... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.890205383300781,
0,
0
],
[
0,
5.821495056152344,
0
],
[
0,
0,
5.351040840148926
]
]
] | [
{
"SMILES": "CCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]",
"geom_id": 91826308,
"energy": -71.11961291,
"charge": 0,
"totalconfs": 576,
"uniqueconfs": 26,
"degeneracy": 39,
"relativeenergy": 0,
"boltzmannweight": 0.31114
}
] |
[
[
[
-5.0081257820129395,
-0.3602605164051056,
1.3936306238174438
],
[
-3.5614192485809326,
-0.3315083086490631,
0.9829086065292358
],
[
-2.6467816829681396,
-0.6281051635742188,
1.7185453176498413
],
[
-3.3763511180877686,
... | [
[
6,
6,
8,
7,
6,
8,
7,
6,
6,
6,
17,
6,
8,
8,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.256815910339355,
0,
0
],
[
0,
4.852572441101074,
0
],
[
0,
0,
4.631300926208496
]
]
] | [
{
"SMILES": "CC(=O)NC(=O)NC1OC(=O)C(Cl)=C1Cl",
"geom_id": 107588944,
"energy": -49.30264638,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.50057
}
] |
[
[
[
4.321300983428955,
0.4165061116218567,
-0.035435933619737625
],
[
3.101083993911743,
-0.20611344277858734,
0.0004160054959356785
],
[
2.9956862926483154,
-1.4092565774917603,
-0.024632759392261505
],
[
2.0520458221435547,
... | [
[
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1
]
] | [
[
[
8.89423656463623,
0,
0
],
[
0,
4.591495513916016,
0
],
[
0,
0,
0.24150700867176056
]
]
] | [
{
"SMILES": "NC(=O)Nc1ccc(Cl)cc1",
"geom_id": 102903066,
"energy": -33.04043615,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.59628
}
] |
[
[
[
-0.19517287611961365,
-0.39585065841674805,
2.7933132648468018
],
[
-1.1705822944641113,
0.033667828887701035,
1.8777313232421875
],
[
-1.5897961854934692,
-0.8400197625160217,
0.9079858064651489
],
[
-1.1553895473480225,
... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
7,
1,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.017790794372559,
0,
0
],
[
0,
6.893830299377441,
0
],
[
0,
0,
5.447628974914551
]
]
] | [
{
"SMILES": "COc1ccccc1NCc1nnc(-c2ccccc2)o1",
"geom_id": 122917885,
"energy": -58.79588423,
"charge": 0,
"totalconfs": 175,
"uniqueconfs": 63,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.32654
}
] |
[
[
[
-5.3309125900268555,
-1.269585132598877,
0.0481974296271801
],
[
-3.645024061203003,
-1.5899924039840698,
-0.11495529860258102
],
[
-2.909562110900879,
-0.9023073315620422,
-1.0703150033950806
],
[
-1.556884527206421,
... | [
[
17,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
6,
7,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
... | [
[
[
9.897958755493164,
0,
0
],
[
0,
7.294569969177246,
0
],
[
0,
0,
7.4640936851501465
]
]
] | [
{
"SMILES": "Clc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1",
"geom_id": 98437579,
"energy": -84.14101787,
"charge": 0,
"totalconfs": 173,
"uniqueconfs": 48,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.51631
}
] |
[
[
[
-4.8098273277282715,
-0.5196198225021362,
1.3883860111236572
],
[
-5.822105884552002,
-0.9004940986633301,
1.2618169784545898
],
[
-4.360909938812256,
-0.1950608342885971,
0.09645196795463562
],
[
-3.1086885929107666,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
1,
1,
6,
8,
7,
6,
1,
6,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.38468074798584,
0,
0
],
[
0,
8.422201156616211,
0
],
[
0,
0,
4.6793317794799805
]
]
] | [
{
"SMILES": "COc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1",
"geom_id": 136730352,
"energy": -61.15734087,
"charge": 0,
"totalconfs": 363,
"uniqueconfs": 34,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.47708
}
] |
[
[
[
5.949282169342041,
1.2957956790924072,
0.0066345324739813805
],
[
6.388597011566162,
0.838636577129364,
-0.8823832869529724
],
[
6.1253342628479,
2.368258237838745,
0.012546787969768047
],
[
6.386046886444092,
0.829121... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
7,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
12.159351348876953,
0,
0
],
[
0,
5.002399444580078,
0
],
[
0,
0,
1.7743556499481201
]
]
] | [
{
"SMILES": "COC(=O)c1ccc(/C=N/n2cnnc2)cc1",
"geom_id": 114957411,
"energy": -48.43617068,
"charge": 0,
"totalconfs": 32,
"uniqueconfs": 4,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.42745
}
] |
[
[
[
-6.183374881744385,
-4.3160810470581055,
-1.4697824716567993
],
[
-6.560834884643555,
-5.325970649719238,
-1.6118652820587158
],
[
-5.419547080993652,
-4.1212477684021,
-2.2192883491516113
],
[
-7.000004768371582,
-3.6... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
7,
6,
6,
7,
6,
1,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
14.379109382629395,
0,
0
],
[
0,
10.682036399841309,
0
],
[
0,
0,
4.634827613830566
]
]
] | [
{
"SMILES": "CCc1ccc(/C=C2\\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1",
"geom_id": 101051676,
"energy": -87.80706204,
"charge": 0,
"totalconfs": 433,
"uniqueconfs": 141,
"degeneracy": 42,
"relativeenergy": 0,
"boltzmannweight": 0.62146
}
] |
[
[
[
0.8887613415718079,
2.7883996963500977,
-0.5771795511245728
],
[
-0.6631183624267578,
2.112558126449585,
-0.12896279990673065
],
[
-1.2918747663497925,
2.5707006454467773,
1.0131292343139648
],
[
-2.510303497314453,
2.... | [
[
17,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
16,
6,
7,
7,
6,
8,
6,
1,
7,
1,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.437793731689453,
0,
0
],
[
0,
5.927789688110352,
0
],
[
0,
0,
4.45575475692749
]
]
] | [
{
"SMILES": "Clc1cccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)c1",
"geom_id": 131462300,
"energy": -55.70748052,
"charge": 1,
"totalconfs": 75,
"uniqueconfs": 74,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.1702
}
] |
[
[
[
-2.4661378860473633,
-3.83811354637146,
-0.1575901359319687
],
[
-1.3309440612792969,
-2.924240827560425,
-0.5912673473358154
],
[
-0.8599571585655212,
-3.3191792964935303,
-1.5030654668807983
],
[
-0.5777811408042908,
... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
6,
7,
6,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.33266830444336,
0,
0
],
[
0,
8.004114151000977,
0
],
[
0,
0,
5.037994384765625
]
]
] | [
{
"SMILES": "CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC",
"geom_id": 95867787,
"energy": -75.06111423,
"charge": 0,
"totalconfs": 273,
"uniqueconfs": 142,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.38637
}
] |
[
[
[
-2.8509976863861084,
-4.173298358917236,
-0.56354820728302
],
[
-1.4566930532455444,
-3.638991594314575,
-0.4954342842102051
],
[
-1.1629645824432373,
-2.3586785793304443,
-0.9386107325553894
],
[
0.1425572782754898,
-... | [
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
6,
1,
6,
8,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,... | [
[
[
10.585981369018555,
0,
0
],
[
0,
9.12088394165039,
0
],
[
0,
0,
6.228206634521484
]
]
] | [
{
"SMILES": "Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)cc2)c1",
"geom_id": 116913716,
"energy": -98.14087241,
"charge": 0,
"totalconfs": 616,
"uniqueconfs": 232,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.291
}
] |
[
[
[
-4.027418613433838,
-1.492234230041504,
0.018086282536387444
],
[
-2.5949277877807617,
-1.8136425018310547,
0.19360636174678802
],
[
-1.5164127349853516,
-1.020990014076233,
0.5155899524688721
],
[
-0.4131319224834442,
... | [
[
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
7,
7,
6,
16,
7,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.276123046875,
0,
0
],
[
0,
7.076033592224121,
0
],
[
0,
0,
6.677395343780518
]
]
] | [
{
"SMILES": "Cc1onc(-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1Cl",
"geom_id": 106632564,
"energy": -68.72714326,
"charge": 0,
"totalconfs": 39,
"uniqueconfs": 9,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.9688
}
] |
[
[
[
7.036251544952393,
1.1736174821853638,
-0.025091400370001793
],
[
5.803959369659424,
0.34093666076660156,
0.30322644114494324
],
[
4.514972686767578,
1.0698105096817017,
-0.0681980699300766
],
[
3.2760138511657715,
0.2... | [
[
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
8,
1,
1,
1,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.671073913574219,
0,
0
],
[
0,
6.816690444946289,
0
],
[
0,
0,
3.23419189453125
]
]
] | [
{
"SMILES": "CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1",
"geom_id": 121358461,
"energy": -60.99388704,
"charge": 0,
"totalconfs": 267,
"uniqueconfs": 123,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.09866
}
] |
[
[
[
-0.008152596652507782,
-1.5382384061813354,
2.7343883514404297
],
[
-0.8991615772247314,
-1.6689859628677368,
2.113156318664551
],
[
-0.24205709993839264,
-0.9347988963127136,
3.615607738494873
],
[
0.3605489432811737,
... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
8... | [
[
[
10.607086181640625,
0,
0
],
[
0,
8.313982963562012,
0
],
[
0,
0,
6.869639873504639
]
]
] | [
{
"SMILES": "COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2C)CC1",
"geom_id": 93120545,
"energy": -94.40117527,
"charge": 0,
"totalconfs": 443,
"uniqueconfs": 90,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.62285
}
] |
[
[
[
-4.360385417938232,
-3.3774471282958984,
-0.0010112302843481302
],
[
-5.035340309143066,
-4.231936931610107,
-0.0012501232558861375
],
[
-5.189291954040527,
-2.2391879558563232,
-0.00024867060710676014
],
[
-4.59914112091064... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
7,
6,
8,
6,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,... | [
[
[
12.754631042480469,
0,
0
],
[
0,
9.99273681640625,
0
],
[
0,
0,
2.527458429336548
]
]
] | [
{
"SMILES": "COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1",
"geom_id": 103265027,
"energy": -81.3768539,
"charge": 0,
"totalconfs": 82,
"uniqueconfs": 9,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.58274
}
] |
[
[
[
-4.541040420532227,
-1.0401920080184937,
-1.0515413284301758
],
[
-3.416886806488037,
-0.9195151329040527,
-0.31221142411231995
],
[
-2.937389612197876,
-1.850816249847412,
0.29536229372024536
],
[
-2.779474973678589,
... | [
[
7,
6,
8,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.287483215332031,
0,
0
],
[
0,
7.026022911071777,
0
],
[
0,
0,
5.464194297790527
]
]
] | [
{
"SMILES": "NC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1",
"geom_id": 100343988,
"energy": -65.61485862,
"charge": 0,
"totalconfs": 222,
"uniqueconfs": 87,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.19757
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.