position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-1.6449873447418213,
-3.3337366580963135,
-1.074454426765442
],
[
-2.4379265308380127,
-4.058986663818359,
-0.9068929553031921
],
[
-1.663423776626587,
-3.037187099456787,
-2.1214473247528076
],
[
-0.6915259957313538,
... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
7,
7,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,... | [
[
[
11.66679573059082,
0,
0
],
[
0,
7.228318214416504,
0
],
[
0,
0,
5.2300004959106445
]
]
] | [
{
"SMILES": "CC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1nnnn21",
"geom_id": 115830043,
"energy": -73.36793185,
"charge": 0,
"totalconfs": 75,
"uniqueconfs": 4,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.55391
}
] |
[
[
[
-2.5322835445404053,
-3.543863296508789,
0.8481645584106445
],
[
-2.7558488845825195,
-2.1009953022003174,
0.5517803430557251
],
[
-3.738022565841675,
-1.4015504121780396,
1.2510308027267456
],
[
-3.988398313522339,
-0... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.838933944702148,
0,
0
],
[
0,
8.14951229095459,
0
],
[
0,
0,
3.995335578918457
]
]
] | [
{
"SMILES": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-]",
"geom_id": 100124279,
"energy": -84.30822829,
"charge": 0,
"totalconfs": 186,
"uniqueconfs": 22,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.73683
}
] |
[
[
[
-4.832881450653076,
-0.29176610708236694,
-0.9245054721832275
],
[
-5.263720989227295,
0.4756183922290802,
-0.28408586978912354
],
[
-4.989232063293457,
-1.260886788368225,
-0.45576292276382446
],
[
-3.343553304672241,
... | [
[
6,
1,
1,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
16,
6,
6,
8,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.055233001708984,
0,
0
],
[
0,
10.856739044189453,
0
],
[
0,
0,
5.426867485046387
]
]
] | [
{
"SMILES": "CCn1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nnc1-c1ccccc1",
"geom_id": 110528460,
"energy": -89.80603037,
"charge": 0,
"totalconfs": 148,
"uniqueconfs": 78,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.3298
}
] |
[
[
[
-4.694783687591553,
-1.364175796508789,
-0.0001171808980870992
],
[
-4.534584999084473,
-1.9828006029129028,
0.8848347663879395
],
[
-5.695797443389893,
-0.9413273930549622,
0.003822448430582881
],
[
-4.539145469665527,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
11.153848648071289,
0,
0
],
[
0,
4.574197292327881,
0
],
[
0,
0,
4.30454158782959
]
]
] | [
{
"SMILES": "COC(=O)C(C)(C)NC(=O)c1cccs1",
"geom_id": 102928863,
"energy": -46.42725512,
"charge": 0,
"totalconfs": 226,
"uniqueconfs": 11,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.45328
}
] |
[
[
[
-4.276747226715088,
-0.951846718788147,
-0.9900930523872375
],
[
-4.23781156539917,
-0.6807202696800232,
0.06163138896226883
],
[
-4.046306610107422,
-2.4463915824890137,
-1.1830148696899414
],
[
-2.683408260345459,
-2... | [
[
6,
1,
6,
6,
6,
6,
1,
6,
7,
6,
7,
6,
6,
6,
8,
7,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
7,
6,
6,
7,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,... | [
[
[
10.241120338439941,
0,
0
],
[
0,
7.9100494384765625,
0
],
[
0,
0,
7.047325134277344
]
]
] | [
{
"SMILES": "CCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C",
"geom_id": 120530286,
"energy": -96.312808,
"charge": 0,
"totalconfs": 3506,
"uniqueconfs": 1023,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.0717
}
] |
[
[
[
-3.600642681121826,
-1.8964616060256958,
0.648307740688324
],
[
-2.787374258041382,
-2.2743923664093018,
0.032632581889629364
],
[
-3.240664482116699,
-1.8121790885925293,
1.6715970039367676
],
[
-4.425808906555176,
-2... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
6,
6,
1,
1,
6,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.073556900024414,
0,
0
],
[
0,
6.620733261108398,
0
],
[
0,
0,
4.455477714538574
]
]
] | [
{
"SMILES": "CCc1ccc(OCCCCCn2ccnc2)cc1",
"geom_id": 112592608,
"energy": -55.41383272,
"charge": 0,
"totalconfs": 1386,
"uniqueconfs": 704,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.095
}
] |
[
[
[
-4.4850664138793945,
-2.0234692096710205,
1.4874049425125122
],
[
-3.186612844467163,
-1.9934662580490112,
0.7769571542739868
],
[
-2.8622446060180664,
-1.9743952751159668,
-0.5509507060050964
],
[
-1.4476442337036133,
... | [
[
6,
6,
6,
6,
7,
8,
6,
7,
6,
8,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.146121978759766,
0,
0
],
[
0,
5.782245635986328,
0
],
[
0,
0,
5.017427444458008
]
]
] | [
{
"SMILES": "Cc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)no1",
"geom_id": 96755439,
"energy": -86.09727419,
"charge": 0,
"totalconfs": 402,
"uniqueconfs": 135,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.62942
}
] |
[
[
[
-6.0260090827941895,
-1.5534995794296265,
-0.24149398505687714
],
[
-4.560470104217529,
-1.3797632455825806,
0.015617054887115955
],
[
-3.7808175086975098,
-2.471461296081543,
0.3687070310115814
],
[
-2.4264745712280273,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
8,
7,
6,
1,
1,
1,
1,
1,
6,
6... | [
[
[
10.863659858703613,
0,
0
],
[
0,
8.455755233764648,
0
],
[
0,
0,
5.9390997886657715
]
]
] | [
{
"SMILES": "Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1C",
"geom_id": 108104474,
"energy": -88.33533011,
"charge": 0,
"totalconfs": 591,
"uniqueconfs": 76,
"degeneracy": 43,
"relativeenergy": 0,
"boltzmannweight": 0.27653
}
] |
[
[
[
2.75280499458313,
2.4835400581359863,
-0.7728526592254639
],
[
1.8689219951629639,
2.4489758014678955,
-0.13987404108047485
],
[
3.1476831436157227,
3.4936625957489014,
-0.7491478323936462
],
[
2.465250253677368,
2.246... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
8,
6,
1,
1,
6,
8,
1,
6,
7,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,... | [
[
[
12.441923141479492,
0,
0
],
[
0,
6.631522178649902,
0
],
[
0,
0,
5.199151039123535
]
]
] | [
{
"SMILES": "CC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1",
"geom_id": 133227764,
"energy": -71.01083757,
"charge": 1,
"totalconfs": 623,
"uniqueconfs": 62,
"degeneracy": 98,
"relativeenergy": 0,
"boltzmannweight": 0.55459
}
] |
[
[
[
-3.8908028602600098,
-2.979356527328491,
-0.42220449447631836
],
[
-3.5737335681915283,
-3.1622774600982666,
-1.4544448852539062
],
[
-3.830672025680542,
-1.6138554811477661,
-0.09573755413293839
],
[
-2.627274990081787,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
16,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.087043762207031,
0,
0
],
[
0,
7.948829650878906,
0
],
[
0,
0,
4.366106986999512
]
]
] | [
{
"SMILES": "COc1cc2c(cc1OC)C(SC)=NC1(CCCC1)C2",
"geom_id": 112117739,
"energy": -59.29847067,
"charge": 0,
"totalconfs": 607,
"uniqueconfs": 23,
"degeneracy": 74,
"relativeenergy": 0,
"boltzmannweight": 0.36042
}
] |
[
[
[
2.6912972927093506,
1.40339195728302,
1.7813681364059448
],
[
2.6898107528686523,
1.4135044813156128,
0.34943947196006775
],
[
3.263139009475708,
2.5106167793273926,
-0.3667003810405731
],
[
3.374469041824341,
0.028397... | [
[
8,
16,
8,
7,
1,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
1,
35,
17,
1
]
] | [
[
[
7.744477272033691,
0,
0
],
[
0,
5.746284008026123,
0
],
[
0,
0,
4.578278064727783
]
]
] | [
{
"SMILES": "O=S(=O)(NCCc1ccccc1)c1cnc(Cl)c(Br)c1",
"geom_id": 102300583,
"energy": -59.8002096,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 31,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.51253
}
] |
[
[
[
-5.587124347686768,
-2.6242916584014893,
-1.2650198936462402
],
[
-4.952786445617676,
-3.242479085922241,
-0.6228427290916443
],
[
-6.072579383850098,
-1.4943474531173706,
-0.5769561529159546
],
[
-5.181639671325684,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
8,
7,
6,
7,
7,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.285223007202148,
0,
0
],
[
0,
6.391260623931885,
0
],
[
0,
0,
3.9396591186523438
]
]
] | [
{
"SMILES": "COc1cccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)c1",
"geom_id": 97622751,
"energy": -64.4711373,
"charge": 0,
"totalconfs": 247,
"uniqueconfs": 18,
"degeneracy": 32,
"relativeenergy": 0,
"boltzmannweight": 0.42424
}
] |
[
[
[
-5.094205379486084,
-3.1604807376861572,
0.5944193005561829
],
[
-3.86812686920166,
-2.273325204849243,
0.7623084783554077
],
[
-4.115684986114502,
-1.4238228797912598,
1.4029682874679565
],
[
-3.0693271160125732,
-2.8... | [
[
6,
6,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
7,
6,
6,
8,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.44040298461914,
0,
0
],
[
0,
8.432456970214844,
0
],
[
0,
0,
2.9535465240478516
]
]
] | [
{
"SMILES": "CCCc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2",
"geom_id": 111100722,
"energy": -59.88301129,
"charge": 0,
"totalconfs": 109,
"uniqueconfs": 19,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.14706
}
] |
[
[
[
7.109368324279785,
1.9523509740829468,
0.2862200140953064
],
[
7.3972039222717285,
1.4844937324523926,
-0.6605163216590881
],
[
5.731544494628906,
2.2397868633270264,
0.3223970830440521
],
[
4.847231864929199,
1.216467... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.908418655395508,
0,
0
],
[
0,
7.602133750915527,
0
],
[
0,
0,
4.957910060882568
]
]
] | [
{
"SMILES": "COc1ccc(/C=C2\\SC(=Nc3ccccc3OC)NC2=O)cc1",
"geom_id": 114838062,
"energy": -67.99896168,
"charge": 0,
"totalconfs": 206,
"uniqueconfs": 13,
"degeneracy": 32,
"relativeenergy": 0,
"boltzmannweight": 0.47439
}
] |
[
[
[
5.471775531768799,
-1.4565783739089966,
0.8636136651039124
],
[
4.906912326812744,
-1.1589571237564087,
-0.5174365043640137
],
[
4.548689365386963,
-2.07878041267395,
-0.9918456077575684
],
[
5.650848865509033,
-0.6725... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
7,
8,
8,
1,
1,
1
]
] | [
[
[
12.467968940734863,
0,
0
],
[
0,
5.0164690017700195,
0
],
[
0,
0,
2.6212515830993652
]
]
] | [
{
"SMILES": "CCOC(=O)/C(=C/Nc1ccc(F)cc1)[N+](=O)[O-]",
"geom_id": 100763601,
"energy": -55.92600584,
"charge": 0,
"totalconfs": 58,
"uniqueconfs": 7,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.71677
}
] |
[
[
[
-1.6001368761062622,
-0.45427706837654114,
-2.8885533809661865
],
[
-0.6886773109436035,
-1.2068642377853394,
-1.9676926136016846
],
[
0.5429596900939941,
-0.6977819204330444,
-1.640677571296692
],
[
1.4272127151489258,
... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
6,
8,
8,
6,
1,
1,
6,
8,
7,
6,
6,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,... | [
[
[
10.275678634643555,
0,
0
],
[
0,
9.716670989990234,
0
],
[
0,
0,
6.567913055419922
]
]
] | [
{
"SMILES": "Cc1ccc2nc(C)cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2c1",
"geom_id": 111592186,
"energy": -93.7863289,
"charge": 0,
"totalconfs": 1216,
"uniqueconfs": 135,
"degeneracy": 85,
"relativeenergy": 0,
"boltzmannweight": 0.31861
}
] |
[
[
[
-1.5262634754180908,
-1.5244624614715576,
2.0716302394866943
],
[
-1.7570393085479736,
-0.46442317962646484,
1.9213547706604004
],
[
-1.8646641969680786,
-2.306339979171753,
0.9514974355697632
],
[
-3.252732515335083,
... | [
[
6,
1,
8,
6,
6,
1,
1,
6,
7,
6,
7,
6,
7,
6,
6,
6,
6,
16,
6,
1,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.356681823730469,
0,
0
],
[
0,
6.887418746948242,
0
],
[
0,
0,
4.978393077850342
]
]
] | [
{
"SMILES": "COCCCNc1ncnc2sc3c(c12)CCC(C)C3",
"geom_id": 106385113,
"energy": -58.96849646,
"charge": 0,
"totalconfs": 385,
"uniqueconfs": 120,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.25245
}
] |
[
[
[
-4.55319356918335,
-2.5273187160491943,
0.09693264216184616
],
[
-4.482549667358398,
-3.456092119216919,
0.6715942621231079
],
[
-3.546363592147827,
-2.4476804733276367,
-0.8840112686157227
],
[
-2.253518581390381,
-2.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
6,
7,
6,
6,
6,
8,
7,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
12.533770561218262,
0,
0
],
[
0,
7.382784843444824,
0
],
[
0,
0,
5.188676834106445
]
]
] | [
{
"SMILES": "COc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1",
"geom_id": 97888941,
"energy": -89.58665214,
"charge": 0,
"totalconfs": 302,
"uniqueconfs": 141,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.39723
}
] |
[
[
[
2.145965337753296,
-4.877870082855225,
0.02778576873242855
],
[
1.5648415088653564,
-4.836760997772217,
0.9512579441070557
],
[
2.7016234397888184,
-5.809592247009277,
-0.03418170288205147
],
[
1.4656977653503418,
-4.7... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
6,
6,
8,
8,
6,
6,
7,
6,
6,
7,
1,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,... | [
[
[
15.280460357666016,
0,
0
],
[
0,
10.228405952453613,
0
],
[
0,
0,
7.536853790283203
]
]
] | [
{
"SMILES": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1",
"geom_id": 136604401,
"energy": -130.51091346,
"charge": 1,
"totalconfs": 440,
"uniqueconfs": 78,
"degeneracy": 41,
"relativeenergy": 0,
"boltzmannweight": 0.68822
}
] |
[
[
[
8.343422889709473,
1.7871623039245605,
0.24259436130523682
],
[
7.002686500549316,
1.1552008390426636,
0.14534690976142883
],
[
6.854790687561035,
-0.15324163436889648,
0.0899011492729187
],
[
5.536978721618652,
-0.392... | [
[
6,
6,
7,
7,
6,
6,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
6,
9,
9,
9,
1,
1,
1,
8,
1,
1,
1,
6,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,... | [
[
[
17.187673568725586,
0,
0
],
[
0,
9.893535614013672,
0
],
[
0,
0,
2.838949203491211
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)n(-c2ccccc2)n1",
"geom_id": 98893824,
"energy": -96.20525392,
"charge": 0,
"totalconfs": 197,
"uniqueconfs": 9,
"degeneracy": 53,
"relativeenergy": 0,
"boltzmannweight": 0.74389
}
] |
[
[
[
-0.08188516646623611,
-1.5389230251312256,
3.2813985347747803
],
[
-1.107393741607666,
-1.9031062126159668,
3.326253652572632
],
[
0.27439895272254944,
-1.6275770664215088,
1.9216989278793335
],
[
1.4435882568359375,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
7,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.272735595703125,
0,
0
],
[
0,
7.32309627532959,
0
],
[
0,
0,
7.739625930786133
]
]
] | [
{
"SMILES": "COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1",
"geom_id": 110428041,
"energy": -83.64522175,
"charge": 0,
"totalconfs": 533,
"uniqueconfs": 29,
"degeneracy": 91,
"relativeenergy": 0,
"boltzmannweight": 0.93063
}
] |
[
[
[
-3.1419663429260254,
-2.870396137237549,
-0.14263100922107697
],
[
-2.6926190853118896,
-1.4606492519378662,
-0.15029990673065186
],
[
-1.4581449031829834,
-0.901505708694458,
0.08256455510854721
],
[
-1.6955764293670654,
... | [
[
6,
6,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.360445976257324,
0,
0
],
[
0,
8.126134872436523,
0
],
[
0,
0,
4.27694034576416
]
]
] | [
{
"SMILES": "Cc1onc(-c2ccccc2)c1C(=O)/C=C/N(C)C",
"geom_id": 118652992,
"energy": -54.20571899,
"charge": 0,
"totalconfs": 338,
"uniqueconfs": 8,
"degeneracy": 107,
"relativeenergy": 0,
"boltzmannweight": 0.94008
}
] |
[
[
[
-5.9206037521362305,
-1.4633132219314575,
0.0008997910772450268
],
[
-4.6556525230407715,
-0.6745156049728394,
0.0007028111140243709
],
[
-3.5273072719573975,
-1.341070294380188,
-0.00031681949621997774
],
[
-2.3966188430786... | [
[
6,
6,
7,
6,
6,
6,
7,
6,
7,
7,
6,
6,
1,
6,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
7,
1,
1,
1
]
] | [
[
[
13.698646545410156,
0,
0
],
[
0,
6.844594955444336,
0
],
[
0,
0,
1.7615681886672974
]
]
] | [
{
"SMILES": "Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1",
"geom_id": 91889785,
"energy": -59.98274999,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 5,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.6424
}
] |
[
[
[
-5.922703266143799,
-3.5612292289733887,
0.1253833919763565
],
[
-4.98839807510376,
-2.3907389640808105,
0.13457009196281433
],
[
-3.6733906269073486,
-2.5312533378601074,
-0.285238116979599
],
[
-2.786273956298828,
-1... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
1,
1,
1,
6,... | [
[
[
13.010368347167969,
0,
0
],
[
0,
8.449895858764648,
0
],
[
0,
0,
4.418560981750488
]
]
] | [
{
"SMILES": "Cc1ccc(N2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)c(C)c1",
"geom_id": 113805547,
"energy": -81.0549637,
"charge": 0,
"totalconfs": 593,
"uniqueconfs": 110,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.28117
}
] |
[
[
[
-4.7754740715026855,
-0.03432781621813774,
-0.012903604656457901
],
[
-3.3167903423309326,
-0.4539637863636017,
-0.015782661736011505
],
[
-2.963606357574463,
-1.6105080842971802,
-0.03640573471784592
],
[
-2.475492238998413... | [
[
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.395787239074707,
0,
0
],
[
0,
5.386533737182617,
0
],
[
0,
0,
2.8989439010620117
]
]
] | [
{
"SMILES": "CC(=O)Nc1ccc2c(c1)CCCC2",
"geom_id": 105381784,
"energy": -40.37148119,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 12,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.44732
}
] |
[
[
[
4.689435958862305,
0.9463173151016235,
1.4823580980300903
],
[
4.34277868270874,
0.10663445293903351,
0.6767327189445496
],
[
3.997063398361206,
0.3936719298362732,
-0.5990188121795654
],
[
3.5638463497161865,
-0.33182... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
16,
35,
1,
1,
1,
1,
1
]
] | [
[
[
9.308307647705078,
0,
0
],
[
0,
6.799215316772461,
0
],
[
0,
0,
5.657557487487793
]
]
] | [
{
"SMILES": "O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2",
"geom_id": 110254571,
"energy": -76.53268077,
"charge": 0,
"totalconfs": 121,
"uniqueconfs": 102,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.33681
}
] |
[
[
[
0.9799817800521851,
3.406862497329712,
-0.28074580430984497
],
[
0.7213553786277771,
2.2846436500549316,
0.1002875566482544
],
[
1.6322113275527954,
1.2723877429962158,
0.19117090106010437
],
[
3.008490562438965,
1.294... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,... | [
[
[
12.734163284301758,
0,
0
],
[
0,
7.446713447570801,
0
],
[
0,
0,
5.377660274505615
]
]
] | [
{
"SMILES": "O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2",
"geom_id": 109130024,
"energy": -90.34242452,
"charge": 0,
"totalconfs": 211,
"uniqueconfs": 127,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.3399
}
] |
[
[
[
-5.862058639526367,
-2.5282821655273438,
-0.006609897129237652
],
[
-4.7888360023498535,
-1.506079912185669,
-0.0024462901055812836
],
[
-4.81758451461792,
-0.14393046498298645,
0.0005918209790252149
],
[
-3.4412310123443604... | [
[
6,
6,
6,
6,
7,
8,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.58423137664795,
0,
0
],
[
0,
6.494636535644531,
0
],
[
0,
0,
1.7577509880065918
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1",
"geom_id": 95193261,
"energy": -51.93817842,
"charge": 0,
"totalconfs": 74,
"uniqueconfs": 6,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.58871
}
] |
[
[
[
-5.677947521209717,
-1.0865066051483154,
-0.9722548127174377
],
[
-6.62819766998291,
-1.6099780797958374,
-0.9105552434921265
],
[
-5.143423080444336,
-1.4378525018692017,
-1.8516193628311157
],
[
-5.874035358428955,
-... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1
]
] | [
[
[
12.78779411315918,
0,
0
],
[
0,
6.678390026092529,
0
],
[
0,
0,
3.01579213142395
]
]
] | [
{
"SMILES": "CCc1nnc(NC(=O)Nc2ccccc2OC)s1",
"geom_id": 116525356,
"energy": -55.94009111,
"charge": 0,
"totalconfs": 153,
"uniqueconfs": 22,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.77765
}
] |
[
[
[
-2.26979660987854,
-3.4908742904663086,
-1.0105652809143066
],
[
-2.938157081604004,
-3.3654797077178955,
-1.8600780963897705
],
[
-2.0103232860565186,
-4.542446613311768,
-0.9267899394035339
],
[
-2.9380338191986084,
... | [
[
6,
1,
1,
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
7,
7,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.059690475463867,
0,
0
],
[
0,
8.988897323608398,
0
],
[
0,
0,
2.975642681121826
]
]
] | [
{
"SMILES": "CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1",
"geom_id": 85121264,
"energy": -57.22812124,
"charge": 0,
"totalconfs": 111,
"uniqueconfs": 26,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.37032
}
] |
[
[
[
-4.157919406890869,
-4.167940139770508,
0.05073992908000946
],
[
-4.9277191162109375,
-3.9462363719940186,
-0.6957656741142273
],
[
-3.8979384899139404,
-3.056584119796753,
0.8716481924057007
],
[
-3.437713623046875,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
1,
1,
6,
8,
7,
6,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.647058486938477,
0,
0
],
[
0,
9.768112182617188,
0
],
[
0,
0,
5.096842288970947
]
]
] | [
{
"SMILES": "COc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1",
"geom_id": 96622979,
"energy": -73.42086361,
"charge": 0,
"totalconfs": 400,
"uniqueconfs": 89,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.48848
}
] |
[
[
[
-4.759951591491699,
-1.407449722290039,
1.9259477853775024
],
[
-5.496380805969238,
-0.6365796327590942,
1.0396437644958496
],
[
-4.93203067779541,
-0.2074059396982193,
-0.14375007152557373
],
[
-3.6174068450927734,
-0... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
7,
7,
6,
7,
7,
6,
16,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.090611457824707,
0,
0
],
[
0,
5.571829795837402,
0
],
[
0,
0,
5.917729377746582
]
]
] | [
{
"SMILES": "c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1",
"geom_id": 106581502,
"energy": -59.62624055,
"charge": 0,
"totalconfs": 56,
"uniqueconfs": 16,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.34659
}
] |
[
[
[
0.3843245506286621,
4.7347731590271,
1.1466537714004517
],
[
0.22714924812316895,
4.655804634094238,
0.07465118914842606
],
[
1.0161677598953247,
5.598840236663818,
1.3427375555038452
],
[
1.0203332901000977,
3.4699542... | [
[
6,
1,
1,
6,
6,
6,
7,
6,
6,
6,
8,
7,
6,
8,
1,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
6,
1,
6,
1,
1,
8,
6,
1,
1,
1,
1,
7... | [
[
[
10.53246784210205,
0,
0
],
[
0,
9.965356826782227,
0
],
[
0,
0,
5.489883899688721
]
]
] | [
{
"SMILES": "CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O",
"geom_id": 109200434,
"energy": -90.11240674,
"charge": 0,
"totalconfs": 801,
"uniqueconfs": 263,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.33287
}
] |
[
[
[
2.899383783340454,
3.284397840499878,
-0.7481572031974792
],
[
2.125626564025879,
2.921295166015625,
0.09441182017326355
],
[
0.837856113910675,
3.2680065631866455,
0.09932655841112137
],
[
0.626534640789032,
3.8258941... | [
[
8,
6,
8,
1,
6,
6,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.629743576049805,
0,
0
],
[
0,
7.1672258377075195,
0
],
[
0,
0,
5.4875969886779785
]
]
] | [
{
"SMILES": "O=C(O)Cc1nn(Cc2ccc(Cl)cc2)c(=O)c2ccccc12",
"geom_id": 95088262,
"energy": -65.65568118,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 16,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.37103
}
] |
[
[
[
4.429553031921387,
0.49466878175735474,
0.828750491142273
],
[
3.1868538856506348,
-0.4129713177680969,
0.2676495313644409
],
[
3.2434682846069336,
-1.5670403242111206,
-0.44538700580596924
],
[
2.0148255825042725,
-2.... | [
[
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
1
]
] | [
[
[
8.522981643676758,
0,
0
],
[
0,
5.1629228591918945,
0
],
[
0,
0,
5.0524702072143555
]
]
] | [
{
"SMILES": "S=c1[nH]nc(-c2cccc(Cl)c2)n1Cc1ccccc1",
"geom_id": 103647193,
"energy": -54.82076058,
"charge": 0,
"totalconfs": 23,
"uniqueconfs": 10,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.39391
}
] |
[
[
[
-0.30268874764442444,
-1.023006558418274,
1.75867760181427
],
[
-1.180404782295227,
-1.6028270721435547,
2.027677059173584
],
[
0.0807986930012703,
-0.5229027271270752,
2.6445224285125732
],
[
-0.5970478057861328,
-0.2... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
8,
6,
8,
7,
6,
6,
7,
7,
6,
16,
6,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
1,
1,
1,
8,
1,
6,
1,
1,
6,
1,
... | [
[
[
10.648733139038086,
0,
0
],
[
0,
6.966212272644043,
0
],
[
0,
0,
5.655691623687744
]
]
] | [
{
"SMILES": "CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1",
"geom_id": 117020904,
"energy": -82.658832,
"charge": 0,
"totalconfs": 392,
"uniqueconfs": 98,
"degeneracy": 46,
"relativeenergy": 0,
"boltzmannweight": 0.54922
}
] |
[
[
[
-1.3116830587387085,
-2.433130979537964,
-1.3766584396362305
],
[
0.07954815030097961,
-2.019897937774658,
-1.832784652709961
],
[
0.15149612724781036,
-0.9298332929611206,
-1.8978246450424194
],
[
0.327059268951416,
-... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.06187629699707,
0,
0
],
[
0,
7.453184604644775,
0
],
[
0,
0,
5.110904216766357
]
]
] | [
{
"SMILES": "CCOC(=O)CSc1nnc(CNC(=O)c2ccc([N+](=O)[O-])cc2)n1C",
"geom_id": 110943872,
"energy": -78.92590697,
"charge": 0,
"totalconfs": 1147,
"uniqueconfs": 205,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.13439
}
] |
[
[
[
-3.050903797149658,
-3.3651680946350098,
-1.0727945566177368
],
[
-3.8526804447174072,
-3.0555202960968018,
-1.73872971534729
],
[
-3.0489661693573,
-4.448636531829834,
-1.0031465291976929
],
[
-2.096919298171997,
-3.0... | [
[
6,
1,
1,
1,
6,
7,
7,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
7,
8,
8,
1,
1,
17,
1,
1,
1
]
] | [
[
[
10.763382911682129,
0,
0
],
[
0,
9.149238586425781,
0
],
[
0,
0,
2.691246747970581
]
]
] | [
{
"SMILES": "CCn1ncc(Cl)c1C(=O)Nc1cc([N+](=O)[O-])ccc1OC",
"geom_id": 118751781,
"energy": -66.91395176,
"charge": 0,
"totalconfs": 103,
"uniqueconfs": 7,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.88505
}
] |
[
[
[
-5.74546480178833,
-2.0732362270355225,
-0.27288147807121277
],
[
-5.638641834259033,
-0.7254700660705566,
0.4296444356441498
],
[
-5.745673179626465,
0.4285544455051422,
-0.5704115033149719
],
[
-5.880395412445068,
1.... | [
[
6,
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
6,
8,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,... | [
[
[
12.097718238830566,
0,
0
],
[
0,
6.978837490081787,
0
],
[
0,
0,
6.437845230102539
]
]
] | [
{
"SMILES": "CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccncc2)cc1",
"geom_id": 107188495,
"energy": -88.7034231,
"charge": 0,
"totalconfs": 943,
"uniqueconfs": 493,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.21842
}
] |
[
[
[
-1.6333290338516235,
-2.0448806285858154,
0.07067442685365677
],
[
-2.4630367755889893,
-0.9966327548027039,
0.10843198746442795
],
[
-3.4241526126861572,
-1.2319092750549316,
-0.7983630299568176
],
[
-3.063896894454956,
... | [
[
9,
6,
9,
9,
6,
7,
6,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
7,
6,
6,
1,
1
]
] | [
[
[
8.655974388122559,
0,
0
],
[
0,
5.916231632232666,
0
],
[
0,
0,
3.9097039699554443
]
]
] | [
{
"SMILES": "FC(F)(F)c1ccnc(NCc2ccco2)n1",
"geom_id": 106741223,
"energy": -52.53865375,
"charge": 0,
"totalconfs": 57,
"uniqueconfs": 31,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.35221
}
] |
[
[
[
1.8252110481262207,
2.3233137130737305,
-0.36071255803108215
],
[
1.3048397302627563,
1.6268998384475708,
-1.017457127571106
],
[
2.5469560623168945,
2.8774256706237793,
-0.9545812606811523
],
[
1.103622555732727,
3.02... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
16,
8,
8,
7,
6,
6,
1,
1,
1,
1,
1... | [
[
[
15.087592124938965,
0,
0
],
[
0,
6.8949689865112305,
0
],
[
0,
0,
4.940514087677002
]
]
] | [
{
"SMILES": "CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O",
"geom_id": 85295156,
"energy": -89.00093295,
"charge": 0,
"totalconfs": 2598,
"uniqueconfs": 210,
"degeneracy": 95,
"relativeenergy": 0,
"boltzmannweight": 0.26356
}
] |
[
[
[
-0.8166694641113281,
-3.163547992706299,
1.687072515487671
],
[
0.15812265872955322,
-2.6822566986083984,
1.6387755870819092
],
[
-1.3899699449539185,
-2.7116780281066895,
2.493557929992676
],
[
-0.6738672852516174,
-4... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.77581787109375,
0,
0
],
[
0,
8.170157432556152,
0
],
[
0,
0,
3.745357036590576
]
]
] | [
{
"SMILES": "CCn1c(/C=C2/C(=O)N(C)c3ccccc32)nc2ccccc2c1=O",
"geom_id": 113113443,
"energy": -68.4590476,
"charge": 0,
"totalconfs": 67,
"uniqueconfs": 6,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.48759
}
] |
[
[
[
5.547384262084961,
0.2456420361995697,
0.8212646842002869
],
[
4.452295303344727,
0.6278541684150696,
0.030151795595884323
],
[
3.4034533500671387,
-0.23956289887428284,
-0.08276094496250153
],
[
3.305767297744751,
-1.... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.957843780517578,
0,
0
],
[
0,
8.402490615844727,
0
],
[
0,
0,
5.880951404571533
]
]
] | [
{
"SMILES": "COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC",
"geom_id": 85363398,
"energy": -74.77057252,
"charge": 0,
"totalconfs": 829,
"uniqueconfs": 182,
"degeneracy": 37,
"relativeenergy": 0,
"boltzmannweight": 0.55811
}
] |
[
[
[
-5.945452690124512,
-2.310821771621704,
-1.816792607307434
],
[
-5.3271098136901855,
-1.6676926612854004,
-0.5816991925239563
],
[
-6.026435852050781,
-0.36097872257232666,
-0.2174844890832901
],
[
-7.086045742034912,
... | [
[
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
6,
7,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.607512474060059,
0,
0
],
[
0,
9.997529983520508,
0
],
[
0,
0,
4.537735462188721
]
]
] | [
{
"SMILES": "CCCCc1ccc(-c2csc(/C(C#N)=C\\c3ccc(C)o3)n2)cc1",
"geom_id": 116234527,
"energy": -68.28578341,
"charge": 0,
"totalconfs": 702,
"uniqueconfs": 73,
"degeneracy": 53,
"relativeenergy": 0,
"boltzmannweight": 0.21647
}
] |
[
[
[
-2.795285701751709,
-2.595222234725952,
1.3812943696975708
],
[
-2.429933547973633,
-3.5976414680480957,
1.6275416612625122
],
[
-2.561947822570801,
-2.279395818710327,
0.031245185062289238
],
[
-1.2712091207504272,
-2... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
7,
6,
8,
6,
1,
1,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
11.106517791748047,
0,
0
],
[
0,
7.582749843597412,
0
],
[
0,
0,
6.479569435119629
]
]
] | [
{
"SMILES": "COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cccc(Cl)c3)C2)c1",
"geom_id": 118072190,
"energy": -85.68558931,
"charge": 0,
"totalconfs": 133,
"uniqueconfs": 79,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.44939
}
] |
[
[
[
-6.259076118469238,
-2.942025899887085,
-0.33834367990493774
],
[
-5.22818660736084,
-1.8615447282791138,
-0.23329219222068787
],
[
-4.614843845367432,
-1.5847371816635132,
0.9822502136230469
],
[
-3.671868085861206,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
6,
7,
6,
8,
6,
1,
1,
16,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
... | [
[
[
13.97071647644043,
0,
0
],
[
0,
6.70074462890625,
0
],
[
0,
0,
5.971399307250977
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1",
"geom_id": 115070127,
"energy": -79.56823977,
"charge": 0,
"totalconfs": 982,
"uniqueconfs": 397,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.07781
}
] |
[
[
[
-3.182194471359253,
-1.8091579675674438,
1.5762686729431152
],
[
-3.998671054840088,
-1.0653122663497925,
0.527321457862854
],
[
-4.86965274810791,
-1.664835810661316,
0.25460582971572876
],
[
-4.360351085662842,
-0.12... | [
[
6,
6,
1,
1,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.423276901245117,
0,
0
],
[
0,
5.896149158477783,
0
],
[
0,
0,
3.9078445434570312
]
]
] | [
{
"SMILES": "CCCc1c(C)[nH]c2nc3ccccc3n2c1=O",
"geom_id": 97701863,
"energy": -50.53319728,
"charge": 0,
"totalconfs": 90,
"uniqueconfs": 6,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.26268
}
] |
[
[
[
-3.1184918880462646,
-3.4991002082824707,
-0.5255433320999146
],
[
-3.0185935497283936,
-2.025707960128784,
-0.22480858862400055
],
[
-1.9232368469238281,
-1.369586706161499,
-0.14522570371627808
],
[
-0.6906312704086304,
... | [
[
6,
6,
7,
7,
6,
7,
6,
7,
6,
7,
7,
6,
1,
1,
6,
1,
1,
6,
6,
1,
1,
6,
1,
1,
1,
1,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,... | [
[
[
14.384269714355469,
0,
0
],
[
0,
9.205464363098145,
0
],
[
0,
0,
3.435110569000244
]
]
] | [
{
"SMILES": "C/C(=N\\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O",
"geom_id": 94729615,
"energy": -85.29649999,
"charge": 0,
"totalconfs": 88,
"uniqueconfs": 11,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.99856
}
] |
[
[
[
-5.62136173248291,
-1.6271883249282837,
0.06260419636964798
],
[
-6.5705695152282715,
-1.7368842363357544,
0.5846331119537354
],
[
-4.920832633972168,
-0.6230712532997131,
0.7597506642341614
],
[
-3.6832828521728516,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.916393280029297,
0,
0
],
[
0,
5.0210676193237305,
0
],
[
0,
0,
5.950123310089111
]
]
] | [
{
"SMILES": "COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C",
"geom_id": 108846796,
"energy": -63.96645928,
"charge": 0,
"totalconfs": 205,
"uniqueconfs": 10,
"degeneracy": 140,
"relativeenergy": 0,
"boltzmannweight": 0.99799
}
] |
[
[
[
-6.499594688415527,
-4.111561298370361,
0.26994773745536804
],
[
-6.074707508087158,
-2.776686429977417,
-0.22331775724887848
],
[
-6.7033610343933105,
-1.8684911727905273,
-1.0323317050933838
],
[
-5.825958251953125,
... | [
[
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
6,
8,
7,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
7,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
35,
1,
1... | [
[
[
14.643388748168945,
0,
0
],
[
0,
9.459908485412598,
0
],
[
0,
0,
6.283463954925537
]
]
] | [
{
"SMILES": "Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3cc(Br)ccc3n2)o1",
"geom_id": 112944719,
"energy": -86.35141421,
"charge": 0,
"totalconfs": 132,
"uniqueconfs": 34,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.33216
}
] |
[
[
[
0.5956616401672363,
-3.518550395965576,
-1.0387989282608032
],
[
0.2869764566421509,
-2.55899977684021,
-0.3707210421562195
],
[
1.1392791271209717,
-1.7365330457687378,
0.2994183301925659
],
[
2.503345012664795,
-1.55... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
1
]
] | [
[
[
11.614005088806152,
0,
0
],
[
0,
8.565004348754883,
0
],
[
0,
0,
4.881926536560059
]
]
] | [
{
"SMILES": "O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl",
"geom_id": 96521578,
"energy": -76.50349204,
"charge": 0,
"totalconfs": 132,
"uniqueconfs": 90,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.17261
}
] |
[
[
[
-2.0550928115844727,
-1.7578386068344116,
-0.0009556402801536024
],
[
-2.081343173980713,
-0.5272212028503418,
-0.002827500691637397
],
[
-3.179306745529175,
0.24056532979011536,
-0.0034738106187433004
],
[
-4.56264209747314... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
35,
1,
1
]
] | [
[
[
14.104578018188477,
0,
0
],
[
0,
5.733249664306641,
0
],
[
0,
0,
0.03311368077993393
]
]
] | [
{
"SMILES": "O=C(Nc1ccccc1O)c1cc2cc(Br)ccc2oc1=O",
"geom_id": 117699140,
"energy": -62.66277028,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99475
}
] |
[
[
[
-0.5760950446128845,
-3.6918976306915283,
0.13696563243865967
],
[
0.6757246851921082,
-2.8844308853149414,
-0.010803360491991043
],
[
1.091839075088501,
-2.3915951251983643,
-1.2360848188400269
],
[
2.2403249740600586,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
7,
6,
8,
6,
1,
6,
7,
6,
8,
6,
1,
6,
1,
1,
1,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
12.712148666381836,
0,
0
],
[
0,
7.9185791015625,
0
],
[
0,
0,
6.375439167022705
]
]
] | [
{
"SMILES": "Cc1ccc(OCCN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1",
"geom_id": 111386400,
"energy": -84.73213473,
"charge": 0,
"totalconfs": 2134,
"uniqueconfs": 833,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.27981
}
] |
[
[
[
-7.129905700683594,
-3.4796810150146484,
-0.14712055027484894
],
[
-7.6896820068359375,
-2.152764081954956,
-0.2014804631471634
],
[
-6.90177583694458,
-1.0655131340026855,
-0.22361992299556732
],
[
-5.55128288269043,
... | [
[
6,
7,
6,
6,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
17,
1,
6,
9,
9,
9,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1... | [
[
[
16.4957275390625,
0,
0
],
[
0,
10.24566650390625,
0
],
[
0,
0,
2.99530291557312
]
]
] | [
{
"SMILES": "CN(C)/C=C/C(=O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12",
"geom_id": 94116839,
"energy": -85.22241371,
"charge": 0,
"totalconfs": 641,
"uniqueconfs": 28,
"degeneracy": 78,
"relativeenergy": 0,
"boltzmannweight": 0.66776
}
] |
[
[
[
-0.4478479325771332,
-1.3741155862808228,
1.7232433557510376
],
[
-0.6908102631568909,
-0.23129086196422577,
2.000643253326416
],
[
0.2071245014667511,
0.6021374464035034,
2.5233566761016846
],
[
1.0686861276626587,
0.... | [
[
8,
6,
8,
1,
6,
8,
6,
1,
6,
8,
7,
1,
6,
6,
6,
16,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.283175468444824,
0,
0
],
[
0,
7.236685752868652,
0
],
[
0,
0,
5.4309868812561035
]
]
] | [
{
"SMILES": "O=C(O)COCC(=O)NCc1csc2ccc(Cl)cc12",
"geom_id": 98450830,
"energy": -60.97126469,
"charge": 0,
"totalconfs": 123,
"uniqueconfs": 86,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.41583
}
] |
[
[
[
-3.8999381065368652,
-2.877717971801758,
0.9643641114234924
],
[
-2.4434328079223633,
-2.544947385787964,
0.8846636414527893
],
[
-1.6591023206710815,
-3.030200719833374,
-0.1546391248703003
],
[
-0.31549957394599915,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
8,
7,
6,
7,
7,
6,
16,
6,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
... | [
[
[
11.636455535888672,
0,
0
],
[
0,
7.375689506530762,
0
],
[
0,
0,
5.663102149963379
]
]
] | [
{
"SMILES": "Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1",
"geom_id": 101923674,
"energy": -88.94330035,
"charge": 0,
"totalconfs": 967,
"uniqueconfs": 454,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.24306
}
] |
[
[
[
-1.9811886548995972,
-3.968522548675537,
0.18068277835845947
],
[
-2.9756293296813965,
-4.027500629425049,
-0.27403897047042847
],
[
-1.2576510906219482,
-2.859532117843628,
-0.2896827459335327
],
[
-1.7425240278244019,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.351015090942383,
0,
0
],
[
0,
9.255754470825195,
0
],
[
0,
0,
4.783215522766113
]
]
] | [
{
"SMILES": "COc1ccc2ccccc2c1CN1CCN(C)CC1",
"geom_id": 108590987,
"energy": -57.54528736,
"charge": 0,
"totalconfs": 179,
"uniqueconfs": 24,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.58477
}
] |
[
[
[
-2.880758762359619,
-3.4004735946655273,
-1.518536925315857
],
[
-3.9546525478363037,
-3.258805513381958,
-1.4048126935958862
],
[
-2.629584789276123,
-4.453234672546387,
-1.3539754152297974
],
[
-2.29830002784729,
-2.... | [
[
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
6,
7,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
8,
8,... | [
[
[
10.467643737792969,
0,
0
],
[
0,
9.21650505065918,
0
],
[
0,
0,
5.8350934982299805
]
]
] | [
{
"SMILES": "COc1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O)cc1OC",
"geom_id": 112858885,
"energy": -95.17289643,
"charge": 0,
"totalconfs": 384,
"uniqueconfs": 92,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.49873
}
] |
[
[
[
-2.18062686920166,
-2.3468070030212402,
0.17196021974086761
],
[
-1.19418203830719,
-1.6369125843048096,
0.10748499631881714
],
[
-1.280029535293579,
-0.24875015020370483,
0.11213869601488113
],
[
-0.2305854707956314,
... | [
[
8,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1
]
] | [
[
[
10.684555053710938,
0,
0
],
[
0,
9.297189712524414,
0
],
[
0,
0,
2.893759250640869
]
]
] | [
{
"SMILES": "O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccccn1",
"geom_id": 100091703,
"energy": -60.1372061,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 4,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.49929
}
] |
[
[
[
1.6541458368301392,
3.2421998977661133,
-0.10312415659427643
],
[
2.036905527114868,
4.213839054107666,
-0.4118107259273529
],
[
2.768325090408325,
2.373344659805298,
-0.1252969652414322
],
[
2.5329699516296387,
1.0381... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
1,
8,
6,
1,
1,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.554491996765137,
0,
0
],
[
0,
6.972527503967285,
0
],
[
0,
0,
4.324291706085205
]
]
] | [
{
"SMILES": "COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O",
"geom_id": 114336934,
"energy": -66.22934396,
"charge": 0,
"totalconfs": 315,
"uniqueconfs": 20,
"degeneracy": 52,
"relativeenergy": 0,
"boltzmannweight": 0.60121
}
] |
[
[
[
-4.4915080070495605,
-0.9115532040596008,
1.7535797357559204
],
[
-4.243865489959717,
-1.2607473134994507,
2.761030673980713
],
[
-3.864750862121582,
-1.698885440826416,
0.7684776186943054
],
[
-2.5075149536132812,
-1.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
7,
6,
16,
7,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1... | [
[
[
11.032671928405762,
0,
0
],
[
0,
7.411475658416748,
0
],
[
0,
0,
5.974147319793701
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)NC2CCN(C(=S)Nc3cc(C)cc(C)c3)CC2)cc1",
"geom_id": 97743414,
"energy": -81.09258821,
"charge": 0,
"totalconfs": 517,
"uniqueconfs": 66,
"degeneracy": 62,
"relativeenergy": 0,
"boltzmannweight": 0.44164
}
] |
[
[
[
0.25763577222824097,
-3.5372705459594727,
1.5511552095413208
],
[
0.41483813524246216,
-3.603440046310425,
0.24321487545967102
],
[
-0.07958001643419266,
-2.5897819995880127,
-0.7508354187011719
],
[
-0.7524524331092834,
... | [
[
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
6,
6,
6,
6,
6,
6,
6,
8,
7,
1,
6,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.829729080200195,
0,
0
],
[
0,
9.51201343536377,
0
],
[
0,
0,
4.3541083335876465
]
]
] | [
{
"SMILES": "C=CCN(C(=O)c1ccc(Cl)cc1)c1ccccc1C(=O)NCC(=O)O",
"geom_id": 109968757,
"energy": -76.02794518,
"charge": 0,
"totalconfs": 157,
"uniqueconfs": 108,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.24916
}
] |
[
[
[
-2.2916390895843506,
-2.510514259338379,
1.910853385925293
],
[
-1.1188076734542847,
-2.2390127182006836,
1.0306111574172974
],
[
-0.9923504590988159,
-1.0349533557891846,
0.3482596278190613
],
[
0.09249766916036606,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
6,
1,
6,
1,
1,
1,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
8... | [
[
[
11.924365997314453,
0,
0
],
[
0,
8.640504837036133,
0
],
[
0,
0,
5.801580905914307
]
]
] | [
{
"SMILES": "Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1",
"geom_id": 118166685,
"energy": -93.43189192,
"charge": 0,
"totalconfs": 478,
"uniqueconfs": 236,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.08433
}
] |
[
[
[
7.179307460784912,
0.4816865622997284,
0.6912409067153931
],
[
6.514055252075195,
-0.30800729990005493,
0.055937446653842926
],
[
6.959728240966797,
-1.2622686624526978,
-0.5447425246238708
],
[
5.088876247406006,
-0.0... | [
[
8,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
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,
1
]
] | [
[
[
12.431840896606445,
0,
0
],
[
0,
5.243159294128418,
0
],
[
0,
0,
4.850574493408203
]
]
] | [
{
"SMILES": "O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1",
"geom_id": 97688305,
"energy": -71.74948695,
"charge": 0,
"totalconfs": 134,
"uniqueconfs": 11,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.29641
}
] |
[
[
[
3.7643849849700928,
1.0158421993255615,
-2.059861898422241
],
[
2.855936288833618,
1.4250086545944214,
-2.492481231689453
],
[
4.123195648193359,
0.20989149808883667,
-2.695418357849121
],
[
4.514675617218018,
1.803508... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
8,
7,
6,
8,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
8,
1,
1,
1,
1
]
] | [
[
[
11.013431549072266,
0,
0
],
[
0,
6.677239418029785,
0
],
[
0,
0,
5.398858070373535
]
]
] | [
{
"SMILES": "CC(c1ccccc1)C1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O",
"geom_id": 99046318,
"energy": -68.59823877,
"charge": 0,
"totalconfs": 126,
"uniqueconfs": 17,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.73971
}
] |
[
[
[
-1.7101619243621826,
-3.3097236156463623,
-0.3010295033454895
],
[
-2.5269250869750977,
-4.028028964996338,
-0.356707900762558
],
[
-2.327061653137207,
-2.050780773162842,
-0.15510541200637817
],
[
-1.5451273918151855,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
17,
1,
1,
1,
... | [
[
[
18.431304931640625,
0,
0
],
[
0,
6.451006889343262,
0
],
[
0,
0,
3.789741039276123
]
]
] | [
{
"SMILES": "COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O",
"geom_id": 97118242,
"energy": -85.22394624,
"charge": 0,
"totalconfs": 175,
"uniqueconfs": 49,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.33771
}
] |
[
[
[
-5.51840353012085,
-1.632040023803711,
1.2318224906921387
],
[
-6.224798202514648,
-0.7990304231643677,
1.3104143142700195
],
[
-5.021965026855469,
-1.7783873081207275,
2.1972906589508057
],
[
-6.059896469116211,
-2.53... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
6,
1,
6,
6,
8,
8,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
12.850994110107422,
0,
0
],
[
0,
6.742455959320068,
0
],
[
0,
0,
5.776508331298828
]
]
] | [
{
"SMILES": "COc1ccc(CNC(=O)C2CC(C)=C(C)CC2C(=O)O)cc1OC",
"geom_id": 97609062,
"energy": -76.73019035,
"charge": 0,
"totalconfs": 840,
"uniqueconfs": 125,
"degeneracy": 57,
"relativeenergy": 0,
"boltzmannweight": 0.42841
}
] |
[
[
[
-7.0432820320129395,
-0.3976137042045593,
-0.11370083689689636
],
[
-5.7550435066223145,
0.3643683195114136,
-0.17905108630657196
],
[
-4.543366432189941,
-0.29262953996658325,
-0.029182983562350273
],
[
-3.3452985286712646,... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
16,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1... | [
[
[
13.412996292114258,
0,
0
],
[
0,
8.86963939666748,
0
],
[
0,
0,
3.9473438262939453
]
]
] | [
{
"SMILES": "Cc1cccc(NC(=S)N/N=C2\\CC(C)(C)Oc3ccc(O)cc32)c1",
"geom_id": 103951348,
"energy": -71.57146831,
"charge": 0,
"totalconfs": 231,
"uniqueconfs": 13,
"degeneracy": 56,
"relativeenergy": 0,
"boltzmannweight": 0.38588
}
] |
[
[
[
-3.7777998447418213,
-2.2657783031463623,
-1.2589267492294312
],
[
-2.4279396533966064,
-1.6802165508270264,
-1.4427114725112915
],
[
-1.175520658493042,
-2.176656484603882,
-1.2283012866973877
],
[
-0.32638904452323914,
... | [
[
6,
6,
6,
6,
7,
8,
7,
6,
8,
6,
6,
6,
1,
1,
16,
6,
7,
6,
6,
6,
7,
6,
9,
9,
9,
1,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.600414276123047,
0,
0
],
[
0,
6.8551459312438965,
0
],
[
0,
0,
4.611413955688477
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1",
"geom_id": 115531078,
"energy": -85.40701368,
"charge": 0,
"totalconfs": 200,
"uniqueconfs": 66,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.61464
}
] |
[
[
[
-7.4685516357421875,
0.41420871019363403,
1.468981146812439
],
[
-6.721949577331543,
0.8649191856384277,
0.4539458453655243
],
[
-7.393544673919678,
1.8880589008331299,
-0.09493403136730194
],
[
-5.606489658355713,
1.3... | [
[
9,
6,
9,
9,
6,
8,
6,
7,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
16,
6,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
17,
1,
1,
8,
1,
1,
1
]
] | [
[
[
12.584123611450195,
0,
0
],
[
0,
5.7642741203308105,
0
],
[
0,
0,
5.864254951477051
]
]
] | [
{
"SMILES": "FC(F)(F)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)cn1",
"geom_id": 112264699,
"energy": -82.83026222,
"charge": 0,
"totalconfs": 315,
"uniqueconfs": 118,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.14398
}
] |
[
[
[
-1.6343960762023926,
-2.4997894763946533,
-0.986312985420227
],
[
-1.2820645570755005,
-1.079626202583313,
-0.7717692852020264
],
[
-0.16422460973262787,
-0.555161714553833,
-1.223706841468811
],
[
-0.1565479189157486,
... | [
[
6,
6,
7,
7,
6,
6,
7,
8,
8,
6,
1,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.981485366821289,
0,
0
],
[
0,
6.172114372253418,
0
],
[
0,
0,
4.6067328453063965
]
]
] | [
{
"SMILES": "Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-]",
"geom_id": 93632825,
"energy": -53.41830714,
"charge": 0,
"totalconfs": 350,
"uniqueconfs": 5,
"degeneracy": 152,
"relativeenergy": 0,
"boltzmannweight": 0.97779
}
] |
[
[
[
-2.4873883724212646,
-0.09979669004678726,
-1.6994633674621582
],
[
-3.526242971420288,
-0.09274020791053772,
-1.0934988260269165
],
[
-4.567606449127197,
0.6575489640235901,
-1.4567354917526245
],
[
-4.337978363037109,
... | [
[
8,
6,
8,
1,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.005210876464844,
0,
0
],
[
0,
5.215612411499023,
0
],
[
0,
0,
5.759664535522461
]
]
] | [
{
"SMILES": "O=C(O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1",
"geom_id": 98325697,
"energy": -63.37537755,
"charge": 0,
"totalconfs": 248,
"uniqueconfs": 116,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.60009
}
] |
[
[
[
5.504252910614014,
3.197619676589966,
-1.2718520164489746
],
[
4.41177225112915,
2.3630762100219727,
-0.6868577003479004
],
[
4.39384651184082,
1.077399730682373,
-1.0164943933486938
],
[
3.4242968559265137,
0.33664074... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
6,
1,
1,
1,
7,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.472558975219727,
0,
0
],
[
0,
7.392175197601318,
0
],
[
0,
0,
5.010713577270508
]
]
] | [
{
"SMILES": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)n1",
"geom_id": 102414986,
"energy": -75.79585309,
"charge": 0,
"totalconfs": 144,
"uniqueconfs": 7,
"degeneracy": 52,
"relativeenergy": 0,
"boltzmannweight": 0.53758
}
] |
[
[
[
6.26168966293335,
0.7066711187362671,
-0.7178137898445129
],
[
5.424969673156738,
0.0008040692773647606,
0.317800909280777
],
[
5.90120267868042,
-0.4256083071231842,
1.344190001487732
],
[
3.9716451168060303,
-0.15756... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.99662971496582,
0,
0
],
[
0,
6.443138599395752,
0
],
[
0,
0,
4.413475036621094
]
]
] | [
{
"SMILES": "CC(=O)c1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1",
"geom_id": 112024800,
"energy": -69.53756041,
"charge": 0,
"totalconfs": 1095,
"uniqueconfs": 214,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.18515
}
] |
[
[
[
-2.40441632270813,
-1.569576621055603,
1.5148036479949951
],
[
-2.9597833156585693,
-0.996536374092102,
0.6080703735351562
],
[
-3.446748971939087,
0.22488954663276672,
0.7084677219390869
],
[
-3.13222599029541,
0.6461... | [
[
8,
6,
8,
1,
6,
1,
1,
6,
6,
8,
7,
6,
1,
6,
7,
8,
8,
6,
7,
6,
8,
6,
1,
1,
6,
6,
8,
8,
1,
1,
1,
6,
7,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
8.277833938598633,
0,
0
],
[
0,
7.105356693267822,
0
],
[
0,
0,
5.89372444152832
]
]
] | [
{
"SMILES": "O=C(O)CCC(=O)N1CN2CN(C(=O)CCC(=O)O)CC([N+](=O)[O-])(C2)C1",
"geom_id": 98739685,
"energy": -84.43357774,
"charge": 0,
"totalconfs": 78,
"uniqueconfs": 47,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.9218
}
] |
[
[
[
-1.513413667678833,
-0.11000066250562668,
2.562579393386841
],
[
-2.081038236618042,
-0.4067670404911041,
1.5480644702911377
],
[
-2.0968997478485107,
0.346075177192688,
0.3821592628955841
],
[
-2.782299518585205,
-0.2... | [
[
8,
6,
7,
6,
8,
6,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.613324165344238,
0,
0
],
[
0,
8.461339950561523,
0
],
[
0,
0,
5.0515007972717285
]
]
] | [
{
"SMILES": "O=C1CC(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1",
"geom_id": 93280872,
"energy": -58.72127606,
"charge": 0,
"totalconfs": 36,
"uniqueconfs": 10,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.42128
}
] |
[
[
[
-0.08005134761333466,
-3.4886741638183594,
0.20236387848854065
],
[
0.6024318933486938,
-3.949596881866455,
0.9028823971748352
],
[
0.03739982843399048,
-3.8962161540985107,
-0.7920776605606079
],
[
-1.1036877632141113,
... | [
[
6,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
8,
8,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.94766616821289,
0,
0
],
[
0,
7.644659519195557,
0
],
[
0,
0,
4.527525424957275
]
]
] | [
{
"SMILES": "CS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1",
"geom_id": 114694860,
"energy": -68.79627044,
"charge": 0,
"totalconfs": 181,
"uniqueconfs": 31,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.84263
}
] |
[
[
[
-1.0932413339614868,
-3.546262502670288,
0.17208914458751678
],
[
-0.3938523828983307,
-2.236725091934204,
0.03921046853065491
],
[
-1.0002449750900269,
-1.0352596044540405,
-0.17891091108322144
],
[
0.14366357028484344,
... | [
[
6,
6,
6,
16,
6,
6,
6,
7,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.310115814208984,
0,
0
],
[
0,
8.231322288513184,
0
],
[
0,
0,
3.739536762237549
]
]
] | [
{
"SMILES": "Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C2CC2)c1C#N",
"geom_id": 100442191,
"energy": -64.10479059,
"charge": 0,
"totalconfs": 82,
"uniqueconfs": 19,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.45297
}
] |
[
[
[
1.1881095170974731,
0.5898308753967285,
-2.4114468097686768
],
[
0.3405103385448456,
1.8093926906585693,
-2.0704877376556396
],
[
0.2567291259765625,
1.9979114532470703,
-0.555926501750946
],
[
-0.38810092210769653,
0.... | [
[
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
7,
7,
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,
1,
1,
1,
35,
1,
1,
1... | [
[
[
13.261587142944336,
0,
0
],
[
0,
7.172092437744141,
0
],
[
0,
0,
7.125889778137207
]
]
] | [
{
"SMILES": "CCCOc1ccc(Br)cc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1",
"geom_id": 101532224,
"energy": -84.79705827,
"charge": 0,
"totalconfs": 1238,
"uniqueconfs": 270,
"degeneracy": 70,
"relativeenergy": 0,
"boltzmannweight": 0.26479
}
] |
[
[
[
-0.2818394899368286,
-1.3490034341812134,
3.03352427482605
],
[
-0.2249029576778412,
-1.6251519918441772,
1.566157341003418
],
[
1.0064882040023804,
-1.587480902671814,
0.9267818331718445
],
[
1.098596215248108,
-1.823... | [
[
6,
6,
6,
6,
6,
6,
6,
16,
6,
6,
8,
8,
6,
6,
8,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.106315612792969,
0,
0
],
[
0,
6.369254112243652,
0
],
[
0,
0,
6.080517768859863
]
]
] | [
{
"SMILES": "Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1",
"geom_id": 117769527,
"energy": -87.10440196,
"charge": 0,
"totalconfs": 274,
"uniqueconfs": 131,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.56521
}
] |
[
[
[
-4.428196907043457,
-0.6191213130950928,
-0.48011791706085205
],
[
-3.3791873455047607,
0.04371390491724014,
-1.2124571800231934
],
[
-2.2158374786376953,
0.7693222761154175,
-0.24981431663036346
],
[
-1.3134829998016357,
... | [
[
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.872310638427734,
0,
0
],
[
0,
7.415321350097656,
0
],
[
0,
0,
6.553459167480469
]
]
] | [
{
"SMILES": "CN(C)S(=O)(=O)c1cccc(NC(=O)c2c[nH]c3ccccc23)c1",
"geom_id": 119589575,
"energy": -69.30880659,
"charge": 0,
"totalconfs": 439,
"uniqueconfs": 65,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.23496
}
] |
[
[
[
-5.59290885925293,
-1.9467051029205322,
0.3066283166408539
],
[
-5.374264717102051,
-2.6007256507873535,
-0.5436732769012451
],
[
-4.456306457519531,
-1.749319076538086,
1.1125837564468384
],
[
-3.366544485092163,
-1.1... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.008544921875,
0,
0
],
[
0,
8.893930435180664,
0
],
[
0,
0,
4.660419464111328
]
]
] | [
{
"SMILES": "COc1ccc(C2C(C#N)=C(N)Nc3nc4ccccc4n32)cc1",
"geom_id": 100081842,
"energy": -64.88116391,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 3,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.57404
}
] |
[
[
[
-2.8305492401123047,
-2.1350996494293213,
2.540208578109741
],
[
-3.5307910442352295,
-2.7472779750823975,
3.1009910106658936
],
[
-1.840680718421936,
-2.577988386154175,
2.6194095611572266
],
[
-2.7999165058135986,
-1... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
16,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1... | [
[
[
12.849237442016602,
0,
0
],
[
0,
8.681886672973633,
0
],
[
0,
0,
5.178107738494873
]
]
] | [
{
"SMILES": "CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1O",
"geom_id": 118451501,
"energy": -81.12189961,
"charge": 0,
"totalconfs": 129,
"uniqueconfs": 58,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.17416
}
] |
[
[
[
-2.772472620010376,
-3.760267496109009,
-0.9214805960655212
],
[
-3.1870293617248535,
-4.489494323730469,
-0.338409423828125
],
[
-3.2226366996765137,
-3.7642674446105957,
-1.8381856679916382
],
[
-2.805023193359375,
-... | [
[
7,
1,
1,
6,
1,
6,
6,
8,
7,
6,
6,
7,
7,
6,
7,
6,
6,
1,
1,
1,
1,
6,
9,
9,
9,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
9,
1,
9,
9,
1,
1,
1,
1
]
] | [
[
[
9.59552001953125,
0,
0
],
[
0,
8.354379653930664,
0
],
[
0,
0,
5.056723594665527
]
]
] | [
{
"SMILES": "[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F",
"geom_id": 136534314,
"energy": -89.1306256,
"charge": 1,
"totalconfs": 156,
"uniqueconfs": 84,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30671
}
] |
[
[
[
3.0673391819000244,
3.171905994415283,
1.223707914352417
],
[
2.415957450866699,
2.777172327041626,
0.37261471152305603
],
[
1.6032811403274536,
2.242509126663208,
-0.7011526226997375
],
[
1.1919368505477905,
0.8894528... | [
[
7,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.79245662689209,
0,
0
],
[
0,
6.788569450378418,
0
],
[
0,
0,
2.8611183166503906
]
]
] | [
{
"SMILES": "N#CCn1c2ccccc2c2nc3ccccc3nc21",
"geom_id": 115244873,
"energy": -51.04421856,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.8447020053863525,
1.8909060955047607,
-0.03485859930515289
],
[
1.556901454925537,
0.7187230587005615,
0.008842630311846733
],
[
0.2415013462305069,
0.1256760060787201,
0.02487923391163349
],
[
0.10504385083913803,
-... | [
[
8,
6,
6,
6,
7,
6,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
16,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
14.147039413452148,
0,
0
],
[
0,
5.166244983673096,
0
],
[
0,
0,
3.4774627685546875
]
]
] | [
{
"SMILES": "O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1",
"geom_id": 112505556,
"energy": -55.94697859,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.93248
}
] |
[
[
[
0.9441845417022705,
3.9532341957092285,
0.7130919098854065
],
[
0.982653021812439,
4.989330768585205,
0.3816421627998352
],
[
-0.41960811614990234,
3.5932400226593018,
0.6685549020767212
],
[
-0.7638493776321411,
2.329... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
8,
8,
6,
1,
6,
7,
6,
8,
6,
7,
6,
7,
6,
6,
6,
8,
7,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.470434188842773,
0,
0
],
[
0,
9.10154914855957,
0
],
[
0,
0,
5.8654632568359375
]
]
] | [
{
"SMILES": "COc1cc(OC)cc(C(=O)OCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1",
"geom_id": 112007770,
"energy": -97.79516173,
"charge": 0,
"totalconfs": 667,
"uniqueconfs": 27,
"degeneracy": 149,
"relativeenergy": 0,
"boltzmannweight": 0.65287
}
] |
[
[
[
-6.063868999481201,
-1.6662640571594238,
-0.5286034345626831
],
[
-5.498517990112305,
-1.592939019203186,
0.8834686279296875
],
[
-5.4859161376953125,
-2.5882794857025146,
1.3400675058364868
],
[
-6.0785040855407715,
-... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
16,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
8... | [
[
[
15.463359832763672,
0,
0
],
[
0,
9.890562057495117,
0
],
[
0,
0,
5.586242198944092
]
]
] | [
{
"SMILES": "CCOC(=O)C1=C(N)n2c(s/c(=C\\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1",
"geom_id": 114026435,
"energy": -94.92650021,
"charge": 0,
"totalconfs": 323,
"uniqueconfs": 56,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.10045
}
] |
[
[
[
-6.53720235824585,
-1.7702957391738892,
-0.39579567313194275
],
[
-6.644908428192139,
-1.5382920503616333,
-1.4533047676086426
],
[
-7.491709232330322,
-1.5905228853225708,
0.09121039509773254
],
[
-6.295828342437744,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
7,
6,
7,
1,
1,
6,
6,
8,
7,
6,
8,
6,
1,
1,
1,
6,
8,
6,
1,
1,
8,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,... | [
[
[
13.44991683959961,
0,
0
],
[
0,
8.915771484375,
0
],
[
0,
0,
5.115904331207275
]
]
] | [
{
"SMILES": "CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(C)c1=O",
"geom_id": 92946757,
"energy": -104.15292601,
"charge": 0,
"totalconfs": 1212,
"uniqueconfs": 208,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.02153
}
] |
[
[
[
-5.520008087158203,
-0.037699442356824875,
-1.5477374792099
],
[
-4.903652191162109,
0.2268870770931244,
-0.2715356945991516
],
[
-3.6134791374206543,
-0.15658041834831238,
-0.030676521360874176
],
[
-2.8573856353759766,
... | [
[
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
1,
6,
1,
6,
6,
6,
1,
1,
6,
1,
1,
6,
6,
8,
7,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,... | [
[
[
12.065814971923828,
0,
0
],
[
0,
6.651247024536133,
0
],
[
0,
0,
4.750956058502197
]
]
] | [
{
"SMILES": "CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1",
"geom_id": 85471367,
"energy": -67.97198997,
"charge": 0,
"totalconfs": 727,
"uniqueconfs": 185,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.20301
}
] |
[
[
[
7.279372215270996,
0.012439815327525139,
-0.4376722276210785
],
[
8.344513893127441,
-0.2095063179731369,
-0.47928160429000854
],
[
6.717448711395264,
-0.9770864248275757,
0.3922266960144043
],
[
5.377945423126221,
-0.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
8,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.418939590454102,
0,
0
],
[
0,
6.9606828689575195,
0
],
[
0,
0,
6.092929840087891
]
]
] | [
{
"SMILES": "COc1cccc(-c2noc(Cn3nc(C(=O)O)c4ccccc4c3=O)n2)c1",
"geom_id": 119864175,
"energy": -79.84246215,
"charge": 0,
"totalconfs": 146,
"uniqueconfs": 57,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.16259
}
] |
[
[
[
-0.266092449426651,
-1.0000108480453491,
0.5208094716072083
],
[
0.1731368750333786,
0.1929706633090973,
0.5632075667381287
],
[
-0.6716850996017456,
1.2369353771209717,
0.8642354011535645
],
[
-2.04580020904541,
1.070... | [
[
7,
6,
7,
7,
6,
8,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
15.817068099975586,
0,
0
],
[
0,
7.029167175292969,
0
],
[
0,
0,
2.720576047897339
]
]
] | [
{
"SMILES": "N=C1C(c2nc3ccccc3s2)=C(O)CN1NC(=O)c1c[nH]c2ccccc12",
"geom_id": 106152042,
"energy": -76.49046889,
"charge": 0,
"totalconfs": 43,
"uniqueconfs": 29,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.42183
}
] |
[
[
[
0.4872916340827942,
3.0080392360687256,
1.5611944198608398
],
[
0.7447106242179871,
2.326974630355835,
0.30823490023612976
],
[
-0.21428540349006653,
2.6807777881622314,
-0.7255090475082397
],
[
-1.574211597442627,
2.1... | [
[
6,
7,
6,
6,
7,
6,
7,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
1,
1,
1,
1... | [
[
[
12.97334098815918,
0,
0
],
[
0,
7.9829421043396,
0
],
[
0,
0,
5.279353618621826
]
]
] | [
{
"SMILES": "CN(Cc1nc(-c2cccs2)no1)CC1(N2CCOCC2)CCCCC1",
"geom_id": 108719364,
"energy": -78.03912532,
"charge": 0,
"totalconfs": 244,
"uniqueconfs": 119,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.11623
}
] |
[
[
[
-4.196935176849365,
-2.649415969848633,
0.6052073240280151
],
[
-3.2473676204681396,
-1.547096610069275,
0.2726805806159973
],
[
-2.355160713195801,
-1.229230284690857,
1.2029767036437988
],
[
-1.4967814683914185,
-0.2... | [
[
6,
6,
7,
6,
6,
6,
6,
1,
6,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
17,
1,
1,
1
]
] | [
[
[
9.91842269897461,
0,
0
],
[
0,
6.201837539672852,
0
],
[
0,
0,
5.360588073730469
]
]
] | [
{
"SMILES": "Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(Cl)n1",
"geom_id": 95468927,
"energy": -56.8376847,
"charge": 0,
"totalconfs": 114,
"uniqueconfs": 13,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.36594
}
] |
[
[
[
-7.948808670043945,
-3.2144548892974854,
-0.08493193238973618
],
[
-6.830135822296143,
-2.219193935394287,
-0.04861780256032944
],
[
-7.0811543464660645,
-0.8648827075958252,
0.06285049021244049
],
[
-6.048015594482422,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
6,
1,
6,
8,
7,
6,
6,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
16.732807159423828,
0,
0
],
[
0,
8.027207374572754,
0
],
[
0,
0,
3.633733034133911
]
]
] | [
{
"SMILES": "Cc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)[nH]n2)c(O)c1",
"geom_id": 112951296,
"energy": -84.66949475,
"charge": 0,
"totalconfs": 320,
"uniqueconfs": 4,
"degeneracy": 94,
"relativeenergy": 0,
"boltzmannweight": 0.99634
}
] |
[
[
[
-2.049551486968994,
-2.0170297622680664,
-1.1664810180664062
],
[
-1.6546419858932495,
-0.8658789992332458,
-1.2163039445877075
],
[
-2.412877321243286,
0.21104386448860168,
-1.3887814283370972
],
[
-1.9956198930740356,
... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
8,
1,
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1
... | [
[
[
11.346088409423828,
0,
0
],
[
0,
8.178930282592773,
0
],
[
0,
0,
5.211062431335449
]
]
] | [
{
"SMILES": "O=C(NCC1CCCO1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O",
"geom_id": 100403231,
"energy": -77.24799851,
"charge": 0,
"totalconfs": 94,
"uniqueconfs": 72,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.39672
}
] |
[
[
[
-0.6953979730606079,
-5.675954818725586,
-0.3673369288444519
],
[
-0.7366750240325928,
-6.5572309494018555,
-1.0051722526550293
],
[
0.04249965026974678,
-4.718514442443848,
-1.0895977020263672
],
[
0.24531404674053192,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
16,
7,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.770116806030273,
0,
0
],
[
0,
10.677520751953125,
0
],
[
0,
0,
4.896327495574951
]
]
] | [
{
"SMILES": "COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1",
"geom_id": 119328949,
"energy": -70.8299697,
"charge": 0,
"totalconfs": 185,
"uniqueconfs": 36,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.76536
}
] |
[
[
[
-6.902571678161621,
-2.5869386196136475,
0.039767079055309296
],
[
-7.7851057052612305,
-3.0981857776641846,
0.4154319167137146
],
[
-6.744013786315918,
-2.880962610244751,
-0.994947612285614
],
[
-7.079925537109375,
-... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
7,
6,
8,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1
]
] | [
[
[
14.662254333496094,
0,
0
],
[
0,
9.173495292663574,
0
],
[
0,
0,
3.8525214195251465
]
]
] | [
{
"SMILES": "CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccc(Cl)cc2)s1",
"geom_id": 99854892,
"energy": -74.06571836,
"charge": 0,
"totalconfs": 173,
"uniqueconfs": 62,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.67415
}
] |
[
[
[
-3.180335760116577,
-4.2537150382995605,
1.4609752893447876
],
[
-2.3981738090515137,
-4.542040824890137,
2.17146635055542
],
[
-2.685426712036133,
-4.208039283752441,
0.14170387387275696
],
[
-1.787691593170166,
-3.23... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
7,
6,
7,
6,
7,
1,
6,
1,
1,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
6,
6,
6,... | [
[
[
13.568281173706055,
0,
0
],
[
0,
9.40986442565918,
0
],
[
0,
0,
5.970416069030762
]
]
] | [
{
"SMILES": "COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1",
"geom_id": 101931225,
"energy": -98.18033112,
"charge": 0,
"totalconfs": 196,
"uniqueconfs": 46,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.38344
}
] |
[
[
[
-4.134886264801025,
-1.7963675260543823,
1.6586884260177612
],
[
-3.6295266151428223,
-0.7259294986724854,
0.7422541379928589
],
[
-4.169429302215576,
-0.5582770109176636,
-0.5243465304374695
],
[
-3.674156665802002,
0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
7,
6,
8,
6,
1,
1,
6,
7,
1,
6,
6,
1,
6,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
8,
1,... | [
[
[
10.375367164611816,
0,
0
],
[
0,
7.129223823547363,
0
],
[
0,
0,
5.585115909576416
]
]
] | [
{
"SMILES": "Cc1ccc(C)c(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)c1",
"geom_id": 116648889,
"energy": -80.56827452,
"charge": 0,
"totalconfs": 340,
"uniqueconfs": 128,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.44973
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.