position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-5.788308143615723,
-3.813971996307373,
0.36295709013938904
],
[
-4.4133620262146,
-3.1940646171569824,
0.401493638753891
],
[
-3.3923373222351074,
-3.8028619289398193,
0.5891929864883423
],
[
-4.483147621154785,
-1.87... | [
[
6,
6,
8,
8,
6,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
1,
1,
6,
8,
1,
6,
1,
1,
1,
6,
1,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
8,... | [
[
[
13.238059997558594,
0,
0
],
[
0,
9.683385848999023,
0
],
[
0,
0,
5.860915184020996
]
]
] | [
{
"SMILES": "CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C",
"geom_id": 107627518,
"energy": -97.50189419,
"charge": 0,
"totalconfs": 1021,
"uniqueconfs": 120,
"degeneracy": 49,
"relativeenergy": 0,
"boltzmannweight": 0.16746
}
] |
[
[
[
2.8148510456085205,
3.0911829471588135,
-0.39382806420326233
],
[
2.134981632232666,
2.4274837970733643,
0.13531193137168884
],
[
2.2285759449005127,
3.7375829219818115,
-1.0430423021316528
],
[
3.3242697715759277,
3.7... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
7,
7,
7,
6,
7,
1,
1,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
14.551769256591797,
0,
0
],
[
0,
7.962780952453613,
0
],
[
0,
0,
4.276230335235596
]
]
] | [
{
"SMILES": "CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N",
"geom_id": 101284603,
"energy": -79.75352016,
"charge": 0,
"totalconfs": 307,
"uniqueconfs": 80,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.60665
}
] |
[
[
[
-4.116540431976318,
-3.384150505065918,
0.22077126801013947
],
[
-3.199988842010498,
-3.879786729812622,
0.5490387082099915
],
[
-4.9661865234375,
-3.7308993339538574,
0.8033616542816162
],
[
-4.265068531036377,
-3.593... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.645488739013672,
0,
0
],
[
0,
7.755840301513672,
0
],
[
0,
0,
3.813750743865967
]
]
] | [
{
"SMILES": "COC(=O)c1cccnc1N1CCN(c2ccccc2F)CC1",
"geom_id": 104137708,
"energy": -67.24652917,
"charge": 0,
"totalconfs": 352,
"uniqueconfs": 101,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.12764
}
] |
[
[
[
-0.06537530571222305,
-2.1875202655792236,
-1.7911555767059326
],
[
-0.40381237864494324,
-1.9316706657409668,
-0.6541194915771484
],
[
0.13117915391921997,
-2.5699915885925293,
0.41465359926223755
],
[
-0.11146406829357147,... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1... | [
[
[
8.313051223754883,
0,
0
],
[
0,
7.414387226104736,
0
],
[
0,
0,
4.830776691436768
]
]
] | [
{
"SMILES": "O=C(NCCc1ccc(Cl)cc1)C12CC3CC(CC(O)(C3)C1)C2",
"geom_id": 119908992,
"energy": -68.62533125,
"charge": 0,
"totalconfs": 149,
"uniqueconfs": 75,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.16636
}
] |
[
[
[
-7.403118133544922,
-0.6888996958732605,
2.523541212081909
],
[
-7.06670618057251,
-1.19527006149292,
1.12813401222229
],
[
-7.817138195037842,
-0.8502615690231323,
0.40879011154174805
],
[
-7.002856254577637,
-2.28512... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
16... | [
[
[
16.756439208984375,
0,
0
],
[
0,
10.655838966369629,
0
],
[
0,
0,
5.496793746948242
]
]
] | [
{
"SMILES": "CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C",
"geom_id": 96193152,
"energy": -90.60598456,
"charge": 0,
"totalconfs": 891,
"uniqueconfs": 33,
"degeneracy": 117,
"relativeenergy": 0,
"boltzmannweight": 0.30212
}
] |
[
[
[
-1.0339943170547485,
-2.1768922805786133,
1.5278300046920776
],
[
-0.6014095544815063,
-2.482902765274048,
0.5124695301055908
],
[
-0.055652596056461334,
-2.8919949531555176,
-0.7487959265708923
],
[
-0.6827056407928467,
... | [
[
7,
6,
6,
1,
1,
6,
7,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
... | [
[
[
11.363761901855469,
0,
0
],
[
0,
6.461220741271973,
0
],
[
0,
0,
4.797774314880371
]
]
] | [
{
"SMILES": "N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1",
"geom_id": 111402752,
"energy": -83.08537314,
"charge": 0,
"totalconfs": 294,
"uniqueconfs": 121,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.75583
}
] |
[
[
[
4.153581619262695,
1.4186586141586304,
-0.8259064555168152
],
[
3.3896422386169434,
0.04626873508095741,
-0.36791467666625977
],
[
3.606733560562134,
-1.2229079008102417,
-0.8021425604820251
],
[
2.795196056365967,
-2.... | [
[
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
1,
1,
1
]
] | [
[
[
8.915908813476562,
0,
0
],
[
0,
6.038483619689941,
0
],
[
0,
0,
5.253271102905273
]
]
] | [
{
"SMILES": "S=c1[nH]nc(COc2cccc(Cl)c2)n1Cc1ccccc1",
"geom_id": 95867716,
"energy": -62.05136763,
"charge": 0,
"totalconfs": 83,
"uniqueconfs": 34,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.6056
}
] |
[
[
[
-1.5589580535888672,
-3.792531967163086,
-0.3230000436306
],
[
-0.6952118873596191,
-2.5710084438323975,
-0.3031231164932251
],
[
0.6293362379074097,
-2.639869213104248,
0.07785753905773163
],
[
1.4165953397750854,
-1.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
6,
7,
7,
7,
7,
1,
1,
1,
6,
6,
6,
8,
8,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.461127281188965,
0,
0
],
[
0,
8.442291259765625,
0
],
[
0,
0,
4.783746719360352
]
]
] | [
{
"SMILES": "Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCC3",
"geom_id": 122426631,
"energy": -63.15397003,
"charge": 0,
"totalconfs": 77,
"uniqueconfs": 18,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.6773
}
] |
[
[
[
6.577542781829834,
2.842451333999634,
-0.8765971064567566
],
[
6.228609561920166,
1.4825077056884766,
-0.844728946685791
],
[
5.0156779289245605,
1.1397109031677246,
-0.3235360085964203
],
[
4.082077980041504,
2.028321... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
7,
6,
8,
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,... | [
[
[
13.28653335571289,
0,
0
],
[
0,
11.124217987060547,
0
],
[
0,
0,
5.9364013671875
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCCC3)cc1OC",
"geom_id": 113312681,
"energy": -93.4185549,
"charge": 0,
"totalconfs": 394,
"uniqueconfs": 48,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.31721
}
] |
[
[
[
2.8005318641662598,
1.105717658996582,
2.072312593460083
],
[
2.9473681449890137,
2.1625282764434814,
1.8742051124572754
],
[
2.0728461742401123,
0.9828668832778931,
2.8697547912597656
],
[
3.7429332733154297,
0.671502... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
1,
1,
16,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
9,
1,
9,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1
]
] | [
[
[
9.83040714263916,
0,
0
],
[
0,
7.834682941436768,
0
],
[
0,
0,
5.262397289276123
]
]
] | [
{
"SMILES": "C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1",
"geom_id": 85425663,
"energy": -63.67341032,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 10,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.45582
}
] |
[
[
[
0.562603771686554,
1.7734205722808838,
1.4926297664642334
],
[
-0.27402621507644653,
2.4580342769622803,
1.6034780740737915
],
[
1.4898098707199097,
2.3289172649383545,
1.6145737171173096
],
[
0.5045880675315857,
1.013... | [
[
6,
1,
1,
1,
6,
6,
6,
8,
6,
6,
6,
7,
7,
1,
1,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.136711120605469,
0,
0
],
[
0,
5.438660621643066,
0
],
[
0,
0,
3.809046745300293
]
]
] | [
{
"SMILES": "CC1C(C#N)=C(N)OC2=C1C(=O)CCC2",
"geom_id": 119562116,
"energy": -43.62202604,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.69931
}
] |
[
[
[
1.4588818550109863,
2.5732758045196533,
0.6639586091041565
],
[
2.354973077774048,
2.2527573108673096,
1.1895440816879272
],
[
0.6154410243034363,
2.5138731002807617,
1.3487178087234497
],
[
1.5903832912445068,
3.60510... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
6,
16,
1,
6,
6,
8,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.739097595214844,
0,
0
],
[
0,
6.218410968780518,
0
],
[
0,
0,
2.5272722244262695
]
]
] | [
{
"SMILES": "CCn1c(-c2ccoc2C)n[nH]c1=S",
"geom_id": 106519234,
"energy": -40.99154128,
"charge": 0,
"totalconfs": 76,
"uniqueconfs": 7,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.88799
}
] |
[
[
[
-4.533668518066406,
-0.10126064717769623,
0.7375536561012268
],
[
-3.128413438796997,
0.10977229475975037,
0.9047428965568542
],
[
-2.5888068675994873,
0.10238353908061981,
2.227632761001587
],
[
-2.4200308322906494,
-... | [
[
8,
16,
8,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
17,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
11.394613265991211,
0,
0
],
[
0,
8.503211975097656,
0
],
[
0,
0,
5.231977939605713
]
]
] | [
{
"SMILES": "O=S(=O)(Nc1nc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1",
"geom_id": 112776324,
"energy": -73.23357187,
"charge": 0,
"totalconfs": 32,
"uniqueconfs": 12,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.9453
}
] |
[
[
[
-8.415961265563965,
-1.531665563583374,
1.3761906623840332
],
[
-7.389458656311035,
-2.409214973449707,
0.675094485282898
],
[
-6.929368495941162,
-3.0967371463775635,
1.3921128511428833
],
[
-7.843752861022949,
-2.972... | [
[
6,
6,
1,
1,
8,
6,
8,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
18.905921936035156,
0,
0
],
[
0,
8.41861343383789,
0
],
[
0,
0,
5.221945285797119
]
]
] | [
{
"SMILES": "CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1",
"geom_id": 117695354,
"energy": -92.42277674,
"charge": 0,
"totalconfs": 1011,
"uniqueconfs": 160,
"degeneracy": 152,
"relativeenergy": 0,
"boltzmannweight": 0.49331
}
] |
[
[
[
3.366943359375,
-0.17767435312271118,
-1.6224658489227295
],
[
2.7108185291290283,
0.5753748416900635,
-0.9487915635108948
],
[
1.70759117603302,
0.20567475259304047,
-0.10359654575586319
],
[
1.261309027671814,
-1.131... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
1,
16,
6,
1,
1
]
] | [
[
[
8.290502548217773,
0,
0
],
[
0,
7.5942463874816895,
0
],
[
0,
0,
5.431516647338867
]
]
] | [
{
"SMILES": "O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1F",
"geom_id": 99047965,
"energy": -63.67541269,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 17,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.34752
}
] |
[
[
[
-5.030191898345947,
-1.4082307815551758,
0.045425571501255035
],
[
-3.650301218032837,
-0.9651727676391602,
0.3939144015312195
],
[
-3.2292068004608154,
0.17298388481140137,
-0.14698269963264465
],
[
-2.012645721435547,
... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
17,
1,
1,
1
]
] | [
[
[
9.456027030944824,
0,
0
],
[
0,
5.807944297790527,
0
],
[
0,
0,
5.694386005401611
]
]
] | [
{
"SMILES": "Cc1cc(C)nc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1",
"geom_id": 112893128,
"energy": -60.09523853,
"charge": 0,
"totalconfs": 238,
"uniqueconfs": 9,
"degeneracy": 74,
"relativeenergy": 0,
"boltzmannweight": 0.77032
}
] |
[
[
[
4.2183661460876465,
2.790938377380371,
1.257205605506897
],
[
3.8874642848968506,
1.5451014041900635,
0.494137167930603
],
[
4.615218639373779,
1.2145798206329346,
-0.640692412853241
],
[
4.278972625732422,
0.107134327... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
6,
8,
7,
6,
1,
1,
1,
6,
6,
1,
1,
16,
8,
8,
6,
6,
1,
1,
1,
1,
1... | [
[
[
9.91872501373291,
0,
0
],
[
0,
10.242591857910156,
0
],
[
0,
0,
5.520656585693359
]
]
] | [
{
"SMILES": "Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C",
"geom_id": 115746610,
"energy": -89.84267674,
"charge": 0,
"totalconfs": 389,
"uniqueconfs": 154,
"degeneracy": 26,
"relativeenergy": 0,
"boltzmannweight": 0.58195
}
] |
[
[
[
2.1314613819122314,
2.3375256061553955,
0.23255711793899536
],
[
1.8037004470825195,
1.2281286716461182,
0.6158670783042908
],
[
2.674525260925293,
0.3544437885284424,
1.1734248399734497
],
[
2.3942623138427734,
-0.595... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
1,
1
]
] | [
[
[
11.664739608764648,
0,
0
],
[
0,
6.214466094970703,
0
],
[
0,
0,
4.992780685424805
]
]
] | [
{
"SMILES": "O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCCO1",
"geom_id": 116659372,
"energy": -60.151188,
"charge": 0,
"totalconfs": 150,
"uniqueconfs": 111,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.22755
}
] |
[
[
[
-2.5122835636138916,
-0.7173004150390625,
2.7555835247039795
],
[
-3.5844924449920654,
-0.5231779217720032,
1.7114473581314087
],
[
-4.691622734069824,
-0.9977772235870361,
1.8438459634780884
],
[
-3.218681812286377,
0... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
6,
1,
1,
1,
6,
6,
6,
6,
6,
7,
6,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,... | [
[
[
11.129735946655273,
0,
0
],
[
0,
8.470721244812012,
0
],
[
0,
0,
6.7138261795043945
]
]
] | [
{
"SMILES": "CC(=O)c1cccc(CN(C)CC2CCCN(CCc3ccccc3C)C2)c1",
"geom_id": 94648351,
"energy": -80.80200412,
"charge": 0,
"totalconfs": 1884,
"uniqueconfs": 987,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.27461
}
] |
[
[
[
-5.148224353790283,
-0.9681543707847595,
0.08721961826086044
],
[
-4.331787109375,
-1.1931818723678589,
0.9379298090934753
],
[
-4.666544437408447,
-1.5180995464324951,
2.1915721893310547
],
[
-5.63151741027832,
-1.541... | [
[
8,
6,
8,
1,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
17,
1,
17,
1,
1,
1,
1,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
11.430611610412598,
0,
0
],
[
0,
5.6174211502075195,
0
],
[
0,
0,
5.0960493087768555
]
]
] | [
{
"SMILES": "O=C(O)CC(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCO1",
"geom_id": 92682211,
"energy": -65.97802211,
"charge": 0,
"totalconfs": 148,
"uniqueconfs": 146,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.15436
}
] |
[
[
[
-0.6375366449356079,
-3.565129041671753,
1.3569626808166504
],
[
0.6859197616577148,
-3.035860776901245,
0.897339403629303
],
[
1.445071816444397,
-2.2421960830688477,
1.7477174997329712
],
[
2.6427690982818604,
-1.700... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
7,
16,
8,
8,
6,
6,
7,
7,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1... | [
[
[
11.127679824829102,
0,
0
],
[
0,
8.023933410644531,
0
],
[
0,
0,
5.978695869445801
]
]
] | [
{
"SMILES": "Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1",
"geom_id": 113797082,
"energy": -87.47993687,
"charge": 0,
"totalconfs": 1135,
"uniqueconfs": 205,
"degeneracy": 158,
"relativeenergy": 0,
"boltzmannweight": 0.84318
}
] |
[
[
[
0.41970381140708923,
1.2158571481704712,
-3.361454963684082
],
[
1.0034176111221313,
2.1402034759521484,
-3.4025161266326904
],
[
-0.4949297308921814,
1.2340319156646729,
-2.2917797565460205
],
[
0.0003696827916428447,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
6,
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
8.715429306030273,
0,
0
],
[
0,
4.675930500030518,
0
],
[
0,
0,
6.898741722106934
]
]
] | [
{
"SMILES": "COc1cc(C=O)ccc1OCCCCOc1ccccc1[N+](=O)[O-]",
"geom_id": 97018069,
"energy": -75.44792398,
"charge": 0,
"totalconfs": 99,
"uniqueconfs": 21,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.43752
}
] |
[
[
[
-3.9219164848327637,
-0.7526724338531494,
2.220205783843994
],
[
-3.7225546836853027,
-0.8185444474220276,
3.2850778102874756
],
[
-4.989341735839844,
-0.8412623405456543,
2.038938522338867
],
[
-3.531893491744995,
0.1... | [
[
6,
1,
1,
1,
16,
6,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
... | [
[
[
10.662704467773438,
0,
0
],
[
0,
8.399744987487793,
0
],
[
0,
0,
5.6005353927612305
]
]
] | [
{
"SMILES": "CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCC(C)CC1",
"geom_id": 107377468,
"energy": -79.52136578,
"charge": 0,
"totalconfs": 394,
"uniqueconfs": 124,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.81524
}
] |
[
[
[
-3.69993257522583,
-4.6378092765808105,
-0.5055955052375793
],
[
-3.177577018737793,
-5.579380989074707,
-0.6593297719955444
],
[
-3.9756972789764404,
-4.237064838409424,
-1.478220820426941
],
[
-4.610789775848389,
-4.... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,... | [
[
[
13.077975273132324,
0,
0
],
[
0,
9.496419906616211,
0
],
[
0,
0,
4.827910423278809
]
]
] | [
{
"SMILES": "CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](C(=O)O)c1ccccc1",
"geom_id": 101985994,
"energy": -94.65110717,
"charge": 0,
"totalconfs": 154,
"uniqueconfs": 16,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.31408
}
] |
[
[
[
3.2279176712036133,
1.9649304151535034,
2.2277438640594482
],
[
3.996835708618164,
2.077392339706421,
0.9170765280723572
],
[
4.531388282775879,
0.8307980895042419,
0.4902603328227997
],
[
3.758484363555908,
-0.1879173... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
6,
8,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
10.813188552856445,
0,
0
],
[
0,
6.45242977142334,
0
],
[
0,
0,
5.352360248565674
]
]
] | [
{
"SMILES": "CCOc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12",
"geom_id": 110082717,
"energy": -73.78314666,
"charge": 0,
"totalconfs": 484,
"uniqueconfs": 170,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.05212
}
] |
[
[
[
2.7366979122161865,
1.758434772491455,
-0.0011204438051208854
],
[
3.325396776199341,
0.6953511834144592,
-0.001570350956171751
],
[
2.634908676147461,
-0.4837983548641205,
-0.0037574998568743467
],
[
1.2666431665420532,
... | [
[
8,
6,
7,
7,
6,
6,
6,
7,
6,
16,
7,
6,
8,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1... | [
[
[
14.112873077392578,
0,
0
],
[
0,
8.573827743530273,
0
],
[
0,
0,
4.290400505065918
]
]
] | [
{
"SMILES": "O=C(N/N=C/c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O)c1ccccc1O",
"geom_id": 106424042,
"energy": -80.0214669,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 5,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.78522
}
] |
[
[
[
7.652015209197998,
0.6356387138366699,
-0.35603922605514526
],
[
8.593893051147461,
0.09950441867113113,
-0.46014517545700073
],
[
6.66245174407959,
-0.3566250205039978,
-0.2439417839050293
],
[
5.369375228881836,
0.03... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
16.01891326904297,
0,
0
],
[
0,
6.9490251541137695,
0
],
[
0,
0,
2.6274819374084473
]
]
] | [
{
"SMILES": "COc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1OC",
"geom_id": 93791020,
"energy": -74.77154442,
"charge": 0,
"totalconfs": 500,
"uniqueconfs": 89,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.33193
}
] |
[
[
[
0.670164167881012,
2.512570858001709,
2.5207695960998535
],
[
0.16954918205738068,
2.0282764434814453,
1.196667194366455
],
[
-1.1506093740463257,
1.6658449172973633,
1.0025657415390015
],
[
-1.582293152809143,
1.21978... | [
[
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1... | [
[
[
8.422636032104492,
0,
0
],
[
0,
7.265254497528076,
0
],
[
0,
0,
5.560219764709473
]
]
] | [
{
"SMILES": "Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCC1",
"geom_id": 101644025,
"energy": -78.11729704,
"charge": 0,
"totalconfs": 297,
"uniqueconfs": 86,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.46118
}
] |
[
[
[
5.793423652648926,
2.9688000679016113,
1.0015655755996704
],
[
6.264359951019287,
2.4522457122802734,
0.1597064733505249
],
[
4.891876697540283,
2.127788782119751,
1.684146523475647
],
[
3.8196237087249756,
1.640609860... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.528287887573242,
0,
0
],
[
0,
8.998041152954102,
0
],
[
0,
0,
5.667230606079102
]
]
] | [
{
"SMILES": "COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1",
"geom_id": 107587946,
"energy": -78.23777154,
"charge": 0,
"totalconfs": 186,
"uniqueconfs": 20,
"degeneracy": 40,
"relativeenergy": 0,
"boltzmannweight": 0.57103
}
] |
[
[
[
-6.317740440368652,
-1.3631571531295776,
2.9058265686035156
],
[
-7.3690032958984375,
-1.5403058528900146,
3.126146078109741
],
[
-6.229573726654053,
-1.3034878969192505,
1.5010318756103516
],
[
-5.019937038421631,
-1.... | [
[
6,
1,
8,
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,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
9... | [
[
[
14.2379150390625,
0,
0
],
[
0,
8.628480911254883,
0
],
[
0,
0,
6.190032005310059
]
]
] | [
{
"SMILES": "COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(F)cc2F)cc1",
"geom_id": 107340881,
"energy": -95.46718205,
"charge": 0,
"totalconfs": 393,
"uniqueconfs": 124,
"degeneracy": 26,
"relativeenergy": 0,
"boltzmannweight": 0.45364
}
] |
[
[
[
-1.451629877090454,
-4.3834028244018555,
-0.44661906361579895
],
[
-2.4418599605560303,
-4.823022842407227,
-0.5806447863578796
],
[
-0.7895317673683167,
-4.668590068817139,
-1.2624189853668213
],
[
-1.0334770679473877,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
7,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,... | [
[
[
12.516810417175293,
0,
0
],
[
0,
9.436532974243164,
0
],
[
0,
0,
4.17827033996582
]
]
] | [
{
"SMILES": "COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1",
"geom_id": 104091362,
"energy": -78.53108227,
"charge": 0,
"totalconfs": 534,
"uniqueconfs": 182,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.26345
}
] |
[
[
[
-3.7674319744110107,
-0.4658636450767517,
2.552578926086426
],
[
-3.5474116802215576,
-1.5269017219543457,
2.4961507320404053
],
[
-3.1040642261505127,
-0.01736222580075264,
3.2877204418182373
],
[
-4.787180423736572,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
6,
6,
6,
7,
7,
1,
6,
9,
9,
9,
1,
1,
6,
6,
1,
1,
1,
6,
6,... | [
[
[
12.639081954956055,
0,
0
],
[
0,
7.170718193054199,
0
],
[
0,
0,
6.326104640960693
]
]
] | [
{
"SMILES": "C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(c3cc(C(F)(F)F)n[nH]3)CCC12",
"geom_id": 92142508,
"energy": -90.30096518,
"charge": 0,
"totalconfs": 136,
"uniqueconfs": 32,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.65337
}
] |
[
[
[
-2.131439685821533,
-2.915790319442749,
-1.915312647819519
],
[
-3.108811140060425,
-2.921295166015625,
-1.4389675855636597
],
[
-2.0995383262634277,
-2.13126802444458,
-2.6677284240722656
],
[
-2.0070085525512695,
-3.... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
35,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
8.436500549316406,
0,
0
],
[
0,
7.27100944519043,
0
],
[
0,
0,
6.030510902404785
]
]
] | [
{
"SMILES": "CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ncn[nH]1",
"geom_id": 113631874,
"energy": -62.58854863,
"charge": 0,
"totalconfs": 235,
"uniqueconfs": 18,
"degeneracy": 86,
"relativeenergy": 0,
"boltzmannweight": 0.88097
}
] |
[
[
[
-3.400230884552002,
-4.263352394104004,
0.3055981397628784
],
[
-2.6344118118286133,
-3.0011823177337646,
0.17518004775047302
],
[
-1.2972203493118286,
-2.7322468757629395,
0.04952215030789375
],
[
-1.1433361768722534,
... | [
[
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
9,
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.6882905960083,
0,
0
],
[
0,
9.608869552612305,
0
],
[
0,
0,
5.399016857147217
]
]
] | [
{
"SMILES": "Cc1oc(-c2ccc(F)cc2F)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2",
"geom_id": 108992645,
"energy": -84.17588583,
"charge": 0,
"totalconfs": 100,
"uniqueconfs": 42,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.3481
}
] |
[
[
[
-3.0505690574645996,
-1.1800918579101562,
1.354135513305664
],
[
-2.54540753364563,
-1.7307484149932861,
0.2326728254556656
],
[
-1.9708950519561768,
-2.7918202877044678,
0.2056979238986969
],
[
-2.7989914417266846,
-0... | [
[
7,
6,
8,
6,
1,
1,
8,
6,
7,
7,
6,
8,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.747795104980469,
0,
0
],
[
0,
7.424530029296875,
0
],
[
0,
0,
3.9935412406921387
]
]
] | [
{
"SMILES": "NC(=O)COc1ccc(=O)n(-c2ccccc2)n1",
"geom_id": 94050826,
"energy": -52.26473441,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 16,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.50239
}
] |
[
[
[
-3.399012804031372,
-2.697399616241455,
-1.318996548652649
],
[
-4.018802642822266,
-1.4090687036514282,
-0.8001538515090942
],
[
-4.947668075561523,
-1.6073615550994873,
-0.26182791590690613
],
[
-4.205733776092529,
-... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
8,
6,
1,
1,
6,
8,
1,
6,
1,
1,
1,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1... | [
[
[
9.958602905273438,
0,
0
],
[
0,
8.740978240966797,
0
],
[
0,
0,
5.39865779876709
]
]
] | [
{
"SMILES": "CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccs1",
"geom_id": 111985774,
"energy": -75.3139394,
"charge": 0,
"totalconfs": 442,
"uniqueconfs": 87,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.29511
}
] |
[
[
[
-0.282842755317688,
-1.0689425468444824,
2.1168646812438965
],
[
-1.5806797742843628,
-0.8507468104362488,
1.4128530025482178
],
[
-2.783623695373535,
-1.2840690612792969,
1.9567488431930542
],
[
-3.988508701324463,
-1... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
16,
8,
8,
6,
1,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
1,
1,
1,
... | [
[
[
11.292350769042969,
0,
0
],
[
0,
6.259006977081299,
0
],
[
0,
0,
5.247335433959961
]
]
] | [
{
"SMILES": "Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O",
"geom_id": 107259107,
"energy": -71.89763682,
"charge": 0,
"totalconfs": 339,
"uniqueconfs": 80,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.27786
}
] |
[
[
[
-5.090798377990723,
-1.0967227220535278,
-1.2179406881332397
],
[
-5.338278770446777,
-0.6529340147972107,
-2.1797451972961426
],
[
-6.011346340179443,
-1.4140924215316772,
-0.7343409657478333
],
[
-4.469844341278076,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
1,
6,
8,
7,
6,
1,
1,
6,
6,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,... | [
[
[
11.692973136901855,
0,
0
],
[
0,
7.8094940185546875,
0
],
[
0,
0,
7.108915328979492
]
]
] | [
{
"SMILES": "CC(C)C1Oc2ccccc2N(CC(=O)N(Cc2ccccn2)CC2CCCO2)C1=O",
"geom_id": 92859828,
"energy": -91.29493348,
"charge": 0,
"totalconfs": 793,
"uniqueconfs": 401,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.18104
}
] |
[
[
[
-2.0945518016815186,
-4.0091681480407715,
-0.615395188331604
],
[
-1.0848784446716309,
-4.107374668121338,
-1.005240797996521
],
[
-2.573223114013672,
-2.5664103031158447,
-0.7349409461021423
],
[
-3.568873167037964,
-... | [
[
6,
1,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
7,
6,
8,
7,
6,
8,
1,
1,
6,
1,
1,
1,
1,
1,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1... | [
[
[
9.159496307373047,
0,
0
],
[
0,
8.46639347076416,
0
],
[
0,
0,
5.343579292297363
]
]
] | [
{
"SMILES": "CCC(NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2",
"geom_id": 117387680,
"energy": -80.73415379,
"charge": 0,
"totalconfs": 467,
"uniqueconfs": 63,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.48286
}
] |
[
[
[
-4.558822154998779,
-3.279043197631836,
-0.5595613718032837
],
[
-4.270819187164307,
-2.3368752002716064,
-1.0298495292663574
],
[
-5.464532375335693,
-3.1313600540161133,
0.03250771388411522
],
[
-4.7093658447265625,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
7,
6,
8,
6,
8,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
7,
6,
8,
6,
1,
6,
6,... | [
[
[
14.870744705200195,
0,
0
],
[
0,
10.715934753417969,
0
],
[
0,
0,
7.234006881713867
]
]
] | [
{
"SMILES": "COC(=O)CN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C",
"geom_id": 99097957,
"energy": -153.62375756,
"charge": 0,
"totalconfs": 1214,
"uniqueconfs": 89,
"degeneracy": 128,
"relativeenergy":... |
[
[
[
-4.377068996429443,
-0.9846614599227905,
-2.401200294494629
],
[
-4.541114330291748,
-0.6890198588371277,
-3.4337034225463867
],
[
-4.576107501983643,
-2.050671339035034,
-2.310448408126831
],
[
-5.0850701332092285,
-0... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
7,
1,
1,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
6,
6,
1,
1,
16,
8,
8,
6,
6,
... | [
[
[
10.11632251739502,
0,
0
],
[
0,
7.717221736907959,
0
],
[
0,
0,
5.871087074279785
]
]
] | [
{
"SMILES": "CCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)C1CCS(=O)(=O)C1",
"geom_id": 102149375,
"energy": -89.72933383,
"charge": 0,
"totalconfs": 128,
"uniqueconfs": 61,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.71395
}
] |
[
[
[
4.521865367889404,
0.7149387001991272,
-1.7929662466049194
],
[
5.0994439125061035,
1.7002747058868408,
-0.781212329864502
],
[
4.305431365966797,
1.8880234956741333,
0.37571150064468384
],
[
3.0962183475494385,
2.5769... | [
[
6,
6,
8,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
17,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.418134689331055,
0,
0
],
[
0,
7.402813911437988,
0
],
[
0,
0,
6.688124179840088
]
]
] | [
{
"SMILES": "CCOCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl",
"geom_id": 123457415,
"energy": -74.02145652,
"charge": 0,
"totalconfs": 696,
"uniqueconfs": 230,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.13207
}
] |
[
[
[
-0.7666487693786621,
-0.9276120066642761,
3.2498161792755127
],
[
-0.08537104725837708,
0.008649013005197048,
2.2995402812957764
],
[
-0.7449040412902832,
1.10240638256073,
1.7578834295272827
],
[
-0.0712643414735794,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1... | [
[
[
10.340986251831055,
0,
0
],
[
0,
8.414567947387695,
0
],
[
0,
0,
7.685580253601074
]
]
] | [
{
"SMILES": "Cc1ccc(C(C)C)c(OCCNC(=S)Nc2cccc3ccccc23)c1",
"geom_id": 95280372,
"energy": -75.70594027,
"charge": 0,
"totalconfs": 607,
"uniqueconfs": 118,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.72418
}
] |
[
[
[
-4.054942607879639,
-2.444864273071289,
1.3903495073318481
],
[
-4.820804119110107,
-2.563922166824341,
0.6178787350654602
],
[
-2.948035955429077,
-1.7208688259124756,
0.910917341709137
],
[
-3.1515157222747803,
-0.46... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
8,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.683998107910156,
0,
0
],
[
0,
7.653789520263672,
0
],
[
0,
0,
4.403802871704102
]
]
] | [
{
"SMILES": "COc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"geom_id": 118171763,
"energy": -65.37263716,
"charge": 0,
"totalconfs": 197,
"uniqueconfs": 16,
"degeneracy": 32,
"relativeenergy": 0,
"boltzmannweight": 0.5527
}
] |
[
[
[
2.80008864402771,
0.40962666273117065,
1.896241307258606
],
[
2.8341338634490967,
-0.7882714867591858,
0.9553296566009521
],
[
3.869499444961548,
-1.083794355392456,
0.7786540389060974
],
[
2.324256658554077,
-1.637844... | [
[
6,
6,
1,
1,
6,
7,
6,
8,
6,
1,
1,
6,
6,
8,
8,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.447235107421875,
0,
0
],
[
0,
4.858437538146973,
0
],
[
0,
0,
5.105833053588867
]
]
] | [
{
"SMILES": "CCC(C)N1CC(C(=O)O)CC1=O",
"geom_id": 99061292,
"energy": -42.10189366,
"charge": 0,
"totalconfs": 248,
"uniqueconfs": 45,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.2585
}
] |
[
[
[
-5.173609256744385,
-1.9114774465560913,
-1.2783021926879883
],
[
-5.866766452789307,
-2.108241081237793,
-2.092686414718628
],
[
-4.175297260284424,
-0.8310889005661011,
-1.670109748840332
],
[
-3.3278138637542725,
-1... | [
[
6,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
7,
7,
7,
6,
7,
8,
7,
6,
7,
1,
1,
6,
8,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,... | [
[
[
12.043828010559082,
0,
0
],
[
0,
7.890416145324707,
0
],
[
0,
0,
7.541741371154785
]
]
] | [
{
"SMILES": "CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1",
"geom_id": 102384186,
"energy": -97.89006345,
"charge": 0,
"totalconfs": 889,
"uniqueconfs": 135,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.22309
}
] |
[
[
[
-6.885187149047852,
-1.590466022491455,
0.25930553674697876
],
[
-5.913083553314209,
-1.4437822103500366,
1.4272902011871338
],
[
-6.464053153991699,
-1.1809974908828735,
2.334789514541626
],
[
-5.378476619720459,
-2.3... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,... | [
[
[
13.280271530151367,
0,
0
],
[
0,
11.13919448852539,
0
],
[
0,
0,
5.421074867248535
]
]
] | [
{
"SMILES": "CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC",
"geom_id": 115039627,
"energy": -86.27693843,
"charge": 0,
"totalconfs": 813,
"uniqueconfs": 134,
"degeneracy": 43,
"relativeenergy": 0,
"boltzmannweight": 0.19385
}
] |
[
[
[
5.321465492248535,
2.0657927989959717,
-0.22927814722061157
],
[
4.678069591522217,
0.7208498120307922,
-0.08997761458158493
],
[
3.358328104019165,
0.6909409165382385,
-0.08113710582256317
],
[
2.733786106109619,
-0.4... | [
[
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
13.09705924987793,
0,
0
],
[
0,
5.447439670562744,
0
],
[
0,
0,
1.7545552253723145
]
]
] | [
{
"SMILES": "Cc1cccc(/N=C/c2sc3ccccc3c2O)n1",
"geom_id": 93748120,
"energy": -51.39786879,
"charge": 0,
"totalconfs": 22,
"uniqueconfs": 5,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.62881
}
] |
[
[
[
1.0503443479537964,
2.358811378479004,
1.5846387147903442
],
[
0.5565255880355835,
1.2646104097366333,
1.030415415763855
],
[
0.2814287841320038,
0.0048771873116493225,
1.7794275283813477
],
[
-1.194952368736267,
-0.35... | [
[
6,
6,
6,
6,
1,
1,
6,
1,
6,
6,
6,
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
1,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
6,
6,
6,
6,
8,
8,
6,
1,
1,
6,... | [
[
[
11.473630905151367,
0,
0
],
[
0,
6.0354509353637695,
0
],
[
0,
0,
5.520038604736328
]
]
] | [
{
"SMILES": "C=C1CCC2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O",
"geom_id": 86380965,
"energy": -78.46801601,
"charge": 0,
"totalconfs": 243,
"uniqueconfs": 151,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.49247
}
] |
[
[
[
-2.327690362930298,
-2.708115339279175,
0.3057178258895874
],
[
-0.986640214920044,
-2.893604040145874,
0.3358945846557617
],
[
-0.45182207226753235,
-3.600050449371338,
1.4105936288833618
],
[
0.9042584896087646,
-3.8... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
9,
9,
9,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
1,
1,... | [
[
[
9.23116683959961,
0,
0
],
[
0,
8.361351013183594,
0
],
[
0,
0,
7.160371780395508
]
]
] | [
{
"SMILES": "Oc1ccccc1CN1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1",
"geom_id": 122527781,
"energy": -90.623053,
"charge": 0,
"totalconfs": 400,
"uniqueconfs": 241,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.15052
}
] |
[
[
[
-1.6784420013427734,
-4.174639701843262,
-0.19324542582035065
],
[
-2.5268137454986572,
-3.674645185470581,
-0.6719922423362732
],
[
-1.5846593379974365,
-3.8390583992004395,
1.1726491451263428
],
[
-1.3013339042663574,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
7,
6,
8,
6,
6,
6,
8,
6,
6,
7,
6,
16,
6,
1,
1,
1,
6,
1,
1,
1,
8,
1,
6,
1,
6,
7,
6,
6,
1,
8,
6,
6,
1,
1... | [
[
[
12.774035453796387,
0,
0
],
[
0,
9.41526985168457,
0
],
[
0,
0,
7.768363952636719
]
]
] | [
{
"SMILES": "COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1",
"geom_id": 104622602,
"energy": -95.41539685,
"charge": 0,
"totalconfs": 1384,
"uniqueconfs": 321,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.45488
}
] |
[
[
[
5.299715518951416,
0.24027152359485626,
-0.9632428884506226
],
[
5.6267409324646,
0.9440528750419617,
-0.19064398109912872
],
[
4.2106404304504395,
-0.5361613035202026,
-0.5293291211128235
],
[
3.055457830429077,
0.097... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.010560989379883,
0,
0
],
[
0,
7.032382488250732,
0
],
[
0,
0,
6.443872451782227
]
]
] | [
{
"SMILES": "COc1ccc(C2NC(=O)c3ccccc3O2)cc1OC",
"geom_id": 115065100,
"energy": -61.11176347,
"charge": 0,
"totalconfs": 226,
"uniqueconfs": 55,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.27058
}
] |
[
[
[
1.935608983039856,
0.9392474293708801,
-1.4175509214401245
],
[
2.9523181915283203,
0.3118501305580139,
-1.2688974142074585
],
[
4.042929649353027,
0.8053900599479675,
-0.6888678669929504
],
[
3.8841657638549805,
1.692... | [
[
8,
6,
8,
1,
6,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
8,
8,
1,
7,
8,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.144102096557617,
0,
0
],
[
0,
7.409889221191406,
0
],
[
0,
0,
3.766683578491211
]
]
] | [
{
"SMILES": "O=C(O)CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12",
"geom_id": 108517631,
"energy": -69.62369983,
"charge": 0,
"totalconfs": 147,
"uniqueconfs": 53,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.69018
}
] |
[
[
[
2.105539560317993,
-0.6808140873908997,
2.676772356033325
],
[
1.865658164024353,
-1.4264233112335205,
1.7499728202819824
],
[
0.5407177805900574,
-1.4077562093734741,
1.085294485092163
],
[
-0.5618415474891663,
-1.041... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
6,
1,
1,
6,
6,
8,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
9.067657470703125,
0,
0
],
[
0,
6.217517852783203,
0
],
[
0,
0,
5.838147163391113
]
]
] | [
{
"SMILES": "O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccc(Br)cc1",
"geom_id": 94701906,
"energy": -75.69172466,
"charge": 0,
"totalconfs": 375,
"uniqueconfs": 225,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.21135
}
] |
[
[
[
3.4684865474700928,
2.6047866344451904,
-0.3726712763309479
],
[
3.117579460144043,
1.443811058998108,
-0.2167288213968277
],
[
3.924433469772339,
0.5070754885673523,
-0.2669752240180969
],
[
1.766100287437439,
1.17522... | [
[
8,
7,
8,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
6,
7,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.187555313110352,
0,
0
],
[
0,
7.805330753326416,
0
],
[
0,
0,
3.6916584968566895
]
]
] | [
{
"SMILES": "O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC1CC1",
"geom_id": 104422999,
"energy": -56.75559648,
"charge": 0,
"totalconfs": 80,
"uniqueconfs": 25,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.31601
}
] |
[
[
[
-2.503218173980713,
-2.609872817993164,
0.8633142113685608
],
[
-1.0591555833816528,
-2.211228370666504,
0.8569214940071106
],
[
-0.5722743272781372,
-1.3353708982467651,
1.8200616836547852
],
[
0.7428441047668457,
-0.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
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,
1,
1,
1,
1
]
] | [
[
[
7.738729953765869,
0,
0
],
[
0,
6.395949363708496,
0
],
[
0,
0,
5.819057464599609
]
]
] | [
{
"SMILES": "Cc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1",
"geom_id": 94917353,
"energy": -67.4426597,
"charge": 0,
"totalconfs": 802,
"uniqueconfs": 35,
"degeneracy": 102,
"relativeenergy": 0,
"boltzmannweight": 0.57356
}
] |
[
[
[
4.43337345123291,
0.32173818349838257,
0.6760849952697754
],
[
5.461960792541504,
0.5924140810966492,
0.45624130964279175
],
[
3.8798067569732666,
1.2242162227630615,
0.9233936071395874
],
[
4.42134952545166,
-0.341736... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
6,
6,
1,
1,
1,
16,
6,
6,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.588899612426758,
0,
0
],
[
0,
7.154487609863281,
0
],
[
0,
0,
4.637585639953613
]
]
] | [
{
"SMILES": "CCn1c(C)nnc1SCC(=O)Nc1nccs1",
"geom_id": 91687422,
"energy": -53.24906624,
"charge": 0,
"totalconfs": 246,
"uniqueconfs": 61,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.65833
}
] |
[
[
[
-2.6427249908447266,
-2.9804611206054688,
-0.6015059947967529
],
[
-2.3099780082702637,
-2.107805013656616,
-1.1608022451400757
],
[
-2.7063426971435547,
-2.6811485290527344,
0.8915415406227112
],
[
-1.7052967548370361,
... | [
[
6,
1,
6,
1,
6,
7,
6,
7,
1,
1,
6,
6,
8,
7,
6,
8,
1,
6,
8,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
17,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.6906099319458,
0,
0
],
[
0,
7.9543304443359375,
0
],
[
0,
0,
4.621735572814941
]
]
] | [
{
"SMILES": "CCCn1c(N)c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O",
"geom_id": 95365487,
"energy": -85.23885693,
"charge": 0,
"totalconfs": 322,
"uniqueconfs": 93,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.2309
}
] |
[
[
[
-2.8114829063415527,
-2.470933437347412,
-1.8434942960739136
],
[
-1.7683779001235962,
-1.448384404182434,
-1.51380455493927
],
[
-0.7675184011459351,
-1.718069314956665,
-0.5891382098197937
],
[
0.20471614599227905,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
7,
7,
7,
6,
7,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
8... | [
[
[
13.51336669921875,
0,
0
],
[
0,
6.537383079528809,
0
],
[
0,
0,
5.597168922424316
]
]
] | [
{
"SMILES": "Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1",
"geom_id": 95119254,
"energy": -90.22200447,
"charge": 0,
"totalconfs": 485,
"uniqueconfs": 265,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.23727
}
] |
[
[
[
0.7630125284194946,
1.9127031564712524,
-0.8474387526512146
],
[
-0.04355169087648392,
1.017622470855713,
-0.8799096345901489
],
[
0.17791102826595306,
-0.16277042031288147,
-1.4615881443023682
],
[
1.4195671081542969,
... | [
[
8,
6,
8,
6,
6,
8,
7,
6,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
35
]
] | [
[
[
9.407074928283691,
0,
0
],
[
0,
5.848320007324219,
0
],
[
0,
0,
5.721377372741699
]
]
] | [
{
"SMILES": "O=C(OCC(=O)N1CCOCC1)c1ccccc1Br",
"geom_id": 120143614,
"energy": -58.27382931,
"charge": 0,
"totalconfs": 82,
"uniqueconfs": 69,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.20521
}
] |
[
[
[
-4.0567498207092285,
-2.2785961627960205,
2.3550984859466553
],
[
-4.379558563232422,
-2.483888626098633,
0.878504753112793
],
[
-5.45703649520874,
-2.6176116466522217,
0.7514946460723877
],
[
-3.872997283935547,
-3.37... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
7,
1,
16,
6,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1... | [
[
[
10.624980926513672,
0,
0
],
[
0,
7.521409511566162,
0
],
[
0,
0,
5.720118522644043
]
]
] | [
{
"SMILES": "CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC",
"geom_id": 112705677,
"energy": -86.99162297,
"charge": 0,
"totalconfs": 530,
"uniqueconfs": 236,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.1741
}
] |
[
[
[
-4.872105121612549,
0.35353606939315796,
0.27303653955459595
],
[
-3.425771951675415,
0.7355179786682129,
0.17609643936157227
],
[
-2.7524337768554688,
0.7040182948112488,
-1.0340449810028076
],
[
-1.4176255464553833,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
1,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.924921989440918,
0,
0
],
[
0,
5.622317314147949,
0
],
[
0,
0,
4.630057334899902
]
]
] | [
{
"SMILES": "Cc1ccc(OCCCC(=O)NCc2ccco2)cc1",
"geom_id": 119725971,
"energy": -59.08265628,
"charge": 0,
"totalconfs": 883,
"uniqueconfs": 448,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.41524
}
] |
[
[
[
-3.5074281692504883,
-1.1524478197097778,
2.1525771617889404
],
[
-2.3916707038879395,
-1.595497727394104,
1.2831759452819824
],
[
-1.0365840196609497,
-1.514857292175293,
1.421291470527649
],
[
-0.5471383333206177,
-2... | [
[
6,
6,
6,
6,
7,
8,
7,
6,
8,
6,
6,
6,
7,
6,
16,
16,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.803077697753906,
0,
0
],
[
0,
5.348133087158203,
0
],
[
0,
0,
5.251749038696289
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)no1",
"geom_id": 95884229,
"energy": -72.63415312,
"charge": 0,
"totalconfs": 44,
"uniqueconfs": 12,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.57173
}
] |
[
[
[
-2.398808479309082,
-3.064671277999878,
-0.3084796369075775
],
[
-1.3118164539337158,
-2.5536324977874756,
-0.10161962360143661
],
[
-1.1794935464859009,
-1.2393132448196411,
0.17666539549827576
],
[
-2.315804958343506,
... | [
[
8,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
16,
1,
1,
6,
1,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1... | [
[
[
17.01708984375,
0,
0
],
[
0,
7.145540237426758,
0
],
[
0,
0,
4.5075836181640625
]
]
] | [
{
"SMILES": "O=C(CCN1CCN(c2ccccc2)CC1)NNC(=S)Nc1ccccc1",
"geom_id": 112411711,
"energy": -77.51561902,
"charge": 0,
"totalconfs": 321,
"uniqueconfs": 141,
"degeneracy": 37,
"relativeenergy": 0,
"boltzmannweight": 0.66596
}
] |
[
[
[
-4.907488822937012,
-2.9740583896636963,
-0.8591011762619019
],
[
-3.9393365383148193,
-3.8515586853027344,
-1.038305401802063
],
[
-2.4702682495117188,
-3.589332103729248,
-0.8692809343338013
],
[
-2.1585958003997803,
... | [
[
6,
6,
6,
7,
6,
8,
6,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
8,
1,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
14.301606178283691,
0,
0
],
[
0,
10.024147033691406,
0
],
[
0,
0,
6.502590179443359
]
]
] | [
{
"SMILES": "C=CCN1C(=O)C2(/C(=C(\\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21",
"geom_id": 107578443,
"energy": -105.41719395,
"charge": 0,
"totalconfs": 1000,
"uniqueconfs": 394,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.05712
}
] |
[
[
[
-1.8054360151290894,
-1.7618143558502197,
0.6313468217849731
],
[
-2.2372257709503174,
-0.7715155482292175,
0.08658870309591293
],
[
-1.8979272842407227,
0.638569712638855,
0.5243892669677734
],
[
-2.4783570766448975,
... | [
[
8,
6,
6,
8,
1,
6,
8,
1,
6,
8,
1,
1,
6,
8,
1,
1,
6,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.6120924949646,
0,
0
],
[
0,
3.645366907119751,
0
],
[
0,
0,
3.643134593963623
]
]
] | [
{
"SMILES": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO",
"geom_id": 85486670,
"energy": -43.3304146,
"charge": 0,
"totalconfs": 221,
"uniqueconfs": 221,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.35441
}
] |
[
[
[
4.7321271896362305,
0.3974451720714569,
-1.7372024059295654
],
[
3.869300365447998,
0.8174809813499451,
-0.5883198380470276
],
[
3.6421151161193848,
2.1608691215515137,
-0.32006940245628357
],
[
2.8407881259918213,
2.5... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.38485336303711,
0,
0
],
[
0,
8.866447448730469,
0
],
[
0,
0,
4.910688400268555
]
]
] | [
{
"SMILES": "Cc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1",
"geom_id": 97433075,
"energy": -74.57318671,
"charge": 0,
"totalconfs": 252,
"uniqueconfs": 85,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.20737
}
] |
[
[
[
5.193748474121094,
2.5987110137939453,
-0.01634090580046177
],
[
4.798525333404541,
3.1542463302612305,
0.8414937257766724
],
[
4.866516590118408,
3.0839176177978516,
-0.9427003264427185
],
[
4.81829309463501,
1.246893... | [
[
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
7,
6,
8,
7,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.884963989257812,
0,
0
],
[
0,
6.293215751647949,
0
],
[
0,
0,
4.283725738525391
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)NN2CCOCC2)cc1OC",
"geom_id": 119361259,
"energy": -62.57312395,
"charge": 0,
"totalconfs": 144,
"uniqueconfs": 29,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.57165
}
] |
[
[
[
-3.4903154373168945,
-2.9448001384735107,
-0.1877344846725464
],
[
-3.1237266063690186,
-1.4988151788711548,
-0.2512025833129883
],
[
-1.8494873046875,
-1.0889676809310913,
-0.3173306882381439
],
[
-1.4904568195343018,
... | [
[
6,
6,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
6,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.434253692626953,
0,
0
],
[
0,
7.207330703735352,
0
],
[
0,
0,
3.9289283752441406
]
]
] | [
{
"SMILES": "CC1=C/C(=N\\Nc2ccccc2[N+](=O)[O-])CC(C)(C)C1",
"geom_id": 102542695,
"energy": -58.61738113,
"charge": 0,
"totalconfs": 84,
"uniqueconfs": 1,
"degeneracy": 84,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.2013113498687744,
0.35723966360092163,
-0.00013143090473022312
],
[
0.5147254467010498,
-0.5470674633979797,
0.00016830039385240525
],
[
0.4833188056945801,
-1.9146161079406738,
-7.090000053722179e-7
],
[
-0.77569949626922... | [
[
35,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.35091495513916,
0,
0
],
[
0,
6.868329048156738,
0
],
[
0,
0,
0.0025650577154010534
]
]
] | [
{
"SMILES": "Brc1ccnc2ncccc12",
"geom_id": 130877003,
"energy": -29.59643632,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.293896436691284,
-3.041525363922119,
0.5310531854629517
],
[
0.8196858763694763,
-2.9681763648986816,
0.293184369802475
],
[
0.10472100228071213,
-4.099002361297607,
-0.092678003013134
],
[
-1.2584048509597778,
-4.03... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
6,
8,
1,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.159003257751465,
0,
0
],
[
0,
8.779829978942871,
0
],
[
0,
0,
4.655788421630859
]
]
] | [
{
"SMILES": "Cc1cccc(OCC(O)C[NH+]2CCc3ccccc3C2)c1",
"geom_id": 132375876,
"energy": -63.59540305,
"charge": 1,
"totalconfs": 178,
"uniqueconfs": 107,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.44767
}
] |
[
[
[
-7.615353584289551,
0.21201491355895996,
0.159816175699234
],
[
-7.707720756530762,
0.7349199056625366,
1.1141576766967773
],
[
-8.207099914550781,
-0.6997092366218567,
0.16417759656906128
],
[
-7.945323944091797,
0.88... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
6,
7,
6,
7,
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,... | [
[
[
15.295671463012695,
0,
0
],
[
0,
5.597306251525879,
0
],
[
0,
0,
5.157808780670166
]
]
] | [
{
"SMILES": "COC(=O)c1ccc(-c2noc(CN(Cc3nccn3C)C(C)C)n2)cc1",
"geom_id": 104361301,
"energy": -79.25128389,
"charge": 0,
"totalconfs": 1057,
"uniqueconfs": 182,
"degeneracy": 60,
"relativeenergy": 0,
"boltzmannweight": 0.44165
}
] |
[
[
[
-1.2414394617080688,
-4.299223899841309,
-0.6445996165275574
],
[
-2.00892972946167,
-5.067991256713867,
-0.6811705231666565
],
[
-0.7245692610740662,
-4.227586269378662,
-1.603936791419983
],
[
-0.5078620314598083,
-4... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
16,
6,
6,
6,
1,
6,
7,
6,
8,
6,
1... | [
[
[
16.463916778564453,
0,
0
],
[
0,
9.232956886291504,
0
],
[
0,
0,
3.7224392890930176
]
]
] | [
{
"SMILES": "COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2",
"geom_id": 110936336,
"energy": -94.35196418,
"charge": 0,
"totalconfs": 313,
"uniqueconfs": 22,
"degeneracy": 58,
"relativeenergy": 0,
"boltzmannweight": 0.44676
}
] |
[
[
[
1.3278614282608032,
2.4238524436950684,
-0.018040278926491737
],
[
1.475037932395935,
1.4025835990905762,
-0.6474840044975281
],
[
0.4865659177303314,
0.4785051941871643,
-0.8577840328216553
],
[
-0.8354902863502502,
0... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
17,
17,
1,
1,
1,
6,
6,
6,
1,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.149801254272461,
0,
0
],
[
0,
4.830992221832275,
0
],
[
0,
0,
4.340814590454102
]
]
] | [
{
"SMILES": "O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1",
"geom_id": 101840016,
"energy": -55.68377832,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 55,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.13313
}
] |
[
[
[
4.628424167633057,
0.8939112424850464,
-2.3328022956848145
],
[
5.516972064971924,
1.4989843368530273,
-2.167099714279175
],
[
3.8428521156311035,
1.533058762550354,
-2.7289373874664307
],
[
4.861603736877441,
0.136869... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
7,
7,
6,
7,
7,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
9.890472412109375,
0,
0
],
[
0,
6.121607303619385,
0
],
[
0,
0,
5.176238059997559
]
]
] | [
{
"SMILES": "CC1CCN(c2ccc(/C=N\\Nc3nncn3N)cc2[N+](=O)[O-])CC1",
"geom_id": 103521461,
"energy": -73.71839594,
"charge": 0,
"totalconfs": 308,
"uniqueconfs": 104,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.42854
}
] |
[
[
[
-4.835343360900879,
-0.9058260917663574,
0.6523615121841431
],
[
-4.160082817077637,
-0.27677130699157715,
-0.13527746498584747
],
[
-3.185027599334717,
-0.8277931213378906,
-0.8880659937858582
],
[
-2.6033520698547363,
... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
17,
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
]
] | [
[
[
9.735851287841797,
0,
0
],
[
0,
6.48845100402832,
0
],
[
0,
0,
5.026703357696533
]
]
] | [
{
"SMILES": "O=C(CCNS(=O)(=O)c1ccc(Br)s1)NCc1ccccc1Cl",
"geom_id": 103734011,
"energy": -70.28849424,
"charge": 0,
"totalconfs": 264,
"uniqueconfs": 216,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.30498
}
] |
[
[
[
9.276122093200684,
0.7588889598846436,
0.13183003664016724
],
[
8.006714820861816,
-0.0587649904191494,
-0.008813607506453991
],
[
8.006103515625,
-1.2502833604812622,
-0.21481119096279144
],
[
6.885157108306885,
0.707... | [
[
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
7,
6,
7,
7,
6,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
19.376440048217773,
0,
0
],
[
0,
6.144051551818848,
0
],
[
0,
0,
2.3838729858398438
]
]
] | [
{
"SMILES": "CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1",
"geom_id": 109492970,
"energy": -76.83493561,
"charge": 0,
"totalconfs": 669,
"uniqueconfs": 10,
"degeneracy": 93,
"relativeenergy": 0,
"boltzmannweight": 0.51061
}
] |
[
[
[
-7.057241916656494,
-3.158627510070801,
0.3085043728351593
],
[
-7.579749584197998,
-2.308194160461426,
-0.13956129550933838
],
[
-5.790274620056152,
-3.35269832611084,
-0.2772941291332245
],
[
-4.871108531951904,
-2.3... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
16,
8,
8,
7,
6,
6,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
15.84770393371582,
0,
0
],
[
0,
8.468008995056152,
0
],
[
0,
0,
4.112262725830078
]
]
] | [
{
"SMILES": "COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(C)cc3)=C2)cc1",
"geom_id": 110825300,
"energy": -78.6730152,
"charge": 0,
"totalconfs": 694,
"uniqueconfs": 12,
"degeneracy": 86,
"relativeenergy": 0,
"boltzmannweight": 0.20599
}
] |
[
[
[
-2.1554956436157227,
-2.5551388263702393,
-2.2426064014434814
],
[
-2.6616995334625244,
-3.5143566131591797,
-2.3187813758850098
],
[
-2.879798650741577,
-1.7624480724334717,
-2.4215428829193115
],
[
-1.3781194686889648,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
1,
1,
8,
1,
6,
1,
1... | [
[
[
11.800956726074219,
0,
0
],
[
0,
9.39554500579834,
0
],
[
0,
0,
5.376697540283203
]
]
] | [
{
"SMILES": "CC1(C)C(N(O)C(=O)Nc2ccccc2)N(c2cccc(Cl)c2)C(=O)N1O",
"geom_id": 117051771,
"energy": -80.74835143,
"charge": 0,
"totalconfs": 141,
"uniqueconfs": 42,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.29238
}
] |
[
[
[
-5.436678886413574,
-1.264003038406372,
-0.6606085896492004
],
[
-4.324490547180176,
-1.3068164587020874,
-0.1836855411529541
],
[
-3.7541027069091797,
-0.2901695668697357,
0.4913714528083801
],
[
-2.7814247608184814,
... | [
[
8,
6,
7,
1,
6,
6,
1,
1,
16,
8,
8,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
7,
6,
1,
1,
6,
1,
1,
6,
1... | [
[
[
12.651713371276855,
0,
0
],
[
0,
6.597744941711426,
0
],
[
0,
0,
5.119478702545166
]
]
] | [
{
"SMILES": "O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC1CCS(=O)(=O)C1",
"geom_id": 110630077,
"energy": -84.74571913,
"charge": 0,
"totalconfs": 42,
"uniqueconfs": 30,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.43006
}
] |
[
[
[
-1.1835347414016724,
-2.220447301864624,
0.9547293186187744
],
[
-0.8948292136192322,
-1.6300362348556519,
-0.06474531441926956
],
[
-1.7405221462249756,
-0.8491515517234802,
-0.7557251453399658
],
[
-1.3968322277069092,
... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
8,
6,
6,
16,
7,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
6,
6... | [
[
[
11.365781784057617,
0,
0
],
[
0,
10.409427642822266,
0
],
[
0,
0,
5.888850688934326
]
]
] | [
{
"SMILES": "O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccco1)C(=O)c1csnn1",
"geom_id": 119948626,
"energy": -86.51257465,
"charge": 0,
"totalconfs": 168,
"uniqueconfs": 109,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.20284
}
] |
[
[
[
-4.344189167022705,
-2.639275074005127,
-1.0631815195083618
],
[
-3.5274529457092285,
-2.2485969066619873,
-1.6650500297546387
],
[
-4.309402942657471,
-3.724395275115967,
-1.0926973819732666
],
[
-5.28566837310791,
-2... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
7,
1,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1
]
] | [
[
[
10.283241271972656,
0,
0
],
[
0,
7.550481796264648,
0
],
[
0,
0,
4.551174163818359
]
]
] | [
{
"SMILES": "CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1",
"geom_id": 103989096,
"energy": -62.17238843,
"charge": 0,
"totalconfs": 90,
"uniqueconfs": 8,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.47797
}
] |
[
[
[
-3.4287869930267334,
-1.0222066640853882,
1.8219499588012695
],
[
-3.478949785232544,
-0.208627849817276,
0.5643653869628906
],
[
-4.5540008544921875,
-0.2987772822380066,
-0.30452078580856323
],
[
-4.614710330963135,
... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.906357765197754,
0,
0
],
[
0,
6.869591236114502,
0
],
[
0,
0,
5.420905113220215
]
]
] | [
{
"SMILES": "Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1ccccn1",
"geom_id": 100484587,
"energy": -69.63133998,
"charge": 0,
"totalconfs": 353,
"uniqueconfs": 120,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.47245
}
] |
[
[
[
-2.0460736751556396,
-2.6689841747283936,
-1.5911656618118286
],
[
-1.7590367794036865,
-2.7321293354034424,
-2.6421959400177
],
[
-1.8635334968566895,
-3.6130740642547607,
-1.0853651762008667
],
[
-3.101797103881836,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
7,
7,
6,
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1
]
] | [
[
[
15.016670227050781,
0,
0
],
[
0,
7.096945285797119,
0
],
[
0,
0,
4.429698467254639
]
]
] | [
{
"SMILES": "COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1",
"geom_id": 116163637,
"energy": -79.06755773,
"charge": 0,
"totalconfs": 472,
"uniqueconfs": 29,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.25279
}
] |
[
[
[
-4.698331832885742,
-1.7904216051101685,
0.7878606915473938
],
[
-3.7820706367492676,
-1.1339106559753418,
0.35625338554382324
],
[
-3.9907290935516357,
0.18912053108215332,
-0.009424509480595589
],
[
-3.0516834259033203,
... | [
[
8,
6,
7,
6,
7,
7,
6,
6,
6,
8,
6,
1,
6,
1,
8,
1,
1,
1,
8,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.267204284667969,
0,
0
],
[
0,
8.605812072753906,
0
],
[
0,
0,
4.605359077453613
]
]
] | [
{
"SMILES": "O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cc2ccccc2)cc1",
"geom_id": 101622275,
"energy": -76.52455834,
"charge": 0,
"totalconfs": 235,
"uniqueconfs": 76,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.19963
}
] |
[
[
[
3.8108408451080322,
3.3875110149383545,
0.7994961738586426
],
[
4.877769947052002,
3.2262346744537354,
0.9284833073616028
],
[
3.2901415824890137,
2.987990379333496,
1.6668238639831543
],
[
3.6177356243133545,
4.454638... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
16,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.974852561950684,
0,
0
],
[
0,
7.83775520324707,
0
],
[
0,
0,
3.218705654144287
]
]
] | [
{
"SMILES": "CCN=C1S/C(=C\\c2ccc(O)c(OCC)c2)C(=O)N1CC",
"geom_id": 113876731,
"energy": -65.79320633,
"charge": 0,
"totalconfs": 494,
"uniqueconfs": 14,
"degeneracy": 124,
"relativeenergy": 0,
"boltzmannweight": 0.63417
}
] |
[
[
[
-3.5785889625549316,
-3.6278879642486572,
0.8540981411933899
],
[
-4.096885681152344,
-4.537869930267334,
0.5645883083343506
],
[
-2.822768211364746,
-3.87968373298645,
1.5950218439102173
],
[
-2.92753005027771,
-3.007... | [
[
6,
1,
1,
6,
7,
6,
8,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
6,
8,
8,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
... | [
[
[
12.977132797241211,
0,
0
],
[
0,
9.095832824707031,
0
],
[
0,
0,
4.3799214363098145
]
]
] | [
{
"SMILES": "CC(C)n1c(=O)c(C=Nc2ccc(F)cc2)c(O)n(Cc2ccco2)c1=O",
"geom_id": 114883255,
"energy": -79.72065101,
"charge": 0,
"totalconfs": 148,
"uniqueconfs": 10,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.4409
}
] |
[
[
[
5.986881256103516,
2.7792279720306396,
-0.47359663248062134
],
[
5.724829196929932,
2.9915308952331543,
-1.514945387840271
],
[
5.373115539550781,
1.5972576141357422,
-0.01660425029695034
],
[
4.016688823699951,
1.5383... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
7,
6,
1,
1,
16,
8,
6,
1,
1,
7,
6,
8,
6,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.976909637451172,
0,
0
],
[
0,
9.476480484008789,
0
],
[
0,
0,
3.7364754676818848
]
]
] | [
{
"SMILES": "COc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1",
"geom_id": 109326536,
"energy": -71.34575088,
"charge": 0,
"totalconfs": 635,
"uniqueconfs": 101,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.15619
}
] |
[
[
[
-3.2592170238494873,
1.3831216096878052,
-2.489506483078003
],
[
-2.0688250064849854,
0.6623932123184204,
-2.0701980590820312
],
[
-2.221545934677124,
-0.6937795877456665,
-1.8795198202133179
],
[
-3.2758848667144775,
... | [
[
6,
7,
6,
8,
7,
6,
7,
6,
7,
6,
6,
6,
8,
16,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
6,
1,
1... | [
[
[
11.956670761108398,
0,
0
],
[
0,
7.805179595947266,
0
],
[
0,
0,
6.2111334800720215
]
]
] | [
{
"SMILES": "Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(CC(C)(C)C)nc2n(C)c1=O",
"geom_id": 98818049,
"energy": -101.37824624,
"charge": 0,
"totalconfs": 1610,
"uniqueconfs": 124,
"degeneracy": 97,
"relativeenergy": 0,
"boltzmannweight": 0.44033
}
] |
[
[
[
1.7448583841323853,
0.33299458026885986,
1.4891539812088013
],
[
1.90716552734375,
-0.029002979397773743,
0.09067367762327194
],
[
1.7538354396820068,
-1.46126127243042,
-0.1653127372264862
],
[
3.076021671295166,
0.54... | [
[
8,
16,
8,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.484447002410889,
0,
0
],
[
0,
4.767978668212891,
0
],
[
0,
0,
3.1587066650390625
]
]
] | [
{
"SMILES": "O=S(=O)([O-])NC1CCCCC1",
"geom_id": 133547963,
"energy": -37.62846677,
"charge": -1,
"totalconfs": 127,
"uniqueconfs": 28,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.35712
}
] |
[
[
[
2.6584458351135254,
0.5841305255889893,
-1.3761142492294312
],
[
2.1103744506835938,
-0.09073580801486969,
-0.21680457890033722
],
[
0.9893162846565247,
-0.7645782232284546,
-0.3096942603588104
],
[
0.28470179438591003,
... | [
[
6,
7,
6,
7,
1,
6,
6,
6,
1,
1,
16,
6,
7,
1,
7,
1,
1,
1,
16,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.960752487182617,
0,
0
],
[
0,
6.161277770996094,
0
],
[
0,
0,
4.472179412841797
]
]
] | [
{
"SMILES": "CN(C)C1=NCC(CSC(=N)[NH3+])S1",
"geom_id": 131757274,
"energy": -40.43476056,
"charge": 1,
"totalconfs": 211,
"uniqueconfs": 53,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.78991
}
] |
[
[
[
-4.651376724243164,
-0.6586945652961731,
-0.5415094494819641
],
[
-3.6637330055236816,
-0.21103371679782867,
-0.028250299394130707
],
[
-3.7652764320373535,
0.888592541217804,
0.7406805157661438
],
[
-2.6542623043060303,
... | [
[
8,
6,
8,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.331096649169922,
0,
0
],
[
0,
5.167262554168701,
0
],
[
0,
0,
5.501726150512695
]
]
] | [
{
"SMILES": "O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2ccccc2n1",
"geom_id": 122223809,
"energy": -68.27242664,
"charge": 0,
"totalconfs": 96,
"uniqueconfs": 58,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.17732
}
] |
[
[
[
-3.7463479042053223,
-3.226328134536743,
-1.5593818426132202
],
[
-2.983091115951538,
-3.5783791542053223,
-2.2607927322387695
],
[
-3.2436704635620117,
-3.138134002685547,
-0.24815481901168823
],
[
-2.2421722412109375,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
10.909964561462402,
0,
0
],
[
0,
7.557425498962402,
0
],
[
0,
0,
5.255340099334717
]
]
] | [
{
"SMILES": "COc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2Cc2ccccc2)cc1",
"geom_id": 115697951,
"energy": -81.21053924,
"charge": 0,
"totalconfs": 666,
"uniqueconfs": 16,
"degeneracy": 164,
"relativeenergy": 0,
"boltzmannweight": 0.58765
}
] |
[
[
[
-5.123855113983154,
-1.8324264287948608,
0.5686622262001038
],
[
-5.219566345214844,
-2.7492940425872803,
-0.008082108572125435
],
[
-6.121057510375977,
-1.4633114337921143,
0.796961784362793
],
[
-4.622069358825684,
-... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.22054672241211,
0,
0
],
[
0,
5.299806594848633,
0
],
[
0,
0,
3.7519302368164062
]
]
] | [
{
"SMILES": "CC1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1",
"geom_id": 99354690,
"energy": -58.10273612,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 15,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.41903
}
] |
[
[
[
5.618138790130615,
1.0920675992965698,
-0.6432169079780579
],
[
5.387413501739502,
0.8952568769454956,
-1.6954994201660156
],
[
6.561208248138428,
0.6126385927200317,
-0.38601577281951904
],
[
5.706972599029541,
2.1719... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
7,
7,
7,
7,
6,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,
1,
1,
1,... | [
[
[
11.351299285888672,
0,
0
],
[
0,
7.1478471755981445,
0
],
[
0,
0,
6.630928993225098
]
]
] | [
{
"SMILES": "COc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OC",
"geom_id": 105018278,
"energy": -81.86961018,
"charge": 0,
"totalconfs": 479,
"uniqueconfs": 222,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.40664
}
] |
[
[
[
7.1687397956848145,
0.4253694415092468,
0.4929051399230957
],
[
6.144550800323486,
-0.6744260191917419,
0.5660895109176636
],
[
6.214365482330322,
-1.6047550439834595,
1.3316038846969604
],
[
5.090585231781006,
-0.5953... | [
[
6,
6,
8,
7,
6,
1,
6,
7,
1,
6,
6,
6,
6,
7,
1,
6,
6,
6,
6,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
14.935529708862305,
0,
0
],
[
0,
6.474787712097168,
0
],
[
0,
0,
4.423933982849121
]
]
] | [
{
"SMILES": "CC(=O)N1CC[NH+](c2ccc(NCc3ccc(C)s3)cc2)CC1",
"geom_id": 132125011,
"energy": -66.48705605,
"charge": 1,
"totalconfs": 288,
"uniqueconfs": 72,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.22924
}
] |
[
[
[
-1.1886883974075317,
-3.4179906845092773,
-0.11206008493900299
],
[
-1.30269193649292,
-2.2247872352600098,
0.10562430322170258
],
[
-2.4630014896392822,
-1.5980658531188965,
0.3524278402328491
],
[
-2.501892566680908,
... | [
[
8,
6,
7,
1,
6,
6,
6,
7,
6,
6,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
8,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
8,
1,
1,
1
... | [
[
[
13.404389381408691,
0,
0
],
[
0,
6.8291826248168945,
0
],
[
0,
0,
4.156884670257568
]
]
] | [
{
"SMILES": "O=C(NCCCN1CCOCC1)c1cc(-c2ccc(O)cc2)on1",
"geom_id": 106846858,
"energy": -72.14316072,
"charge": 0,
"totalconfs": 160,
"uniqueconfs": 91,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.81713
}
] |
[
[
[
-2.657902479171753,
-4.0070061683654785,
-0.7062835693359375
],
[
-2.780087947845459,
-2.531200408935547,
-0.6212263703346252
],
[
-3.923839569091797,
-1.9371980428695679,
-0.3589244484901428
],
[
-3.725675344467163,
-... | [
[
6,
6,
7,
7,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,... | [
[
[
15.63179874420166,
0,
0
],
[
0,
8.4918212890625,
0
],
[
0,
0,
5.186800956726074
]
]
] | [
{
"SMILES": "Cc1nn(-c2ccccc2)c2sc(C(=O)N(Cc3ccco3)C(C)C(=O)NC(C)(C)C)cc12",
"geom_id": 101712942,
"energy": -95.00702648,
"charge": 0,
"totalconfs": 1092,
"uniqueconfs": 66,
"degeneracy": 108,
"relativeenergy": 0,
"boltzmannweight": 0.55927
}
] |
[
[
[
-1.7193810939788818,
-4.416532516479492,
-0.9959062337875366
],
[
-2.1779932975769043,
-4.684545993804932,
-0.04680370166897774
],
[
-2.1689155101776123,
-5.017771244049072,
-1.7809696197509766
],
[
-0.6581493616104126,
... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
... | [
[
[
10.706233978271484,
0,
0
],
[
0,
8.588994979858398,
0
],
[
0,
0,
7.668426513671875
]
]
] | [
{
"SMILES": "CCn1c(CSc2nncn2-c2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21",
"geom_id": 91188465,
"energy": -93.49600726,
"charge": 0,
"totalconfs": 457,
"uniqueconfs": 72,
"degeneracy": 79,
"relativeenergy": 0,
"boltzmannweight": 0.66006
}
] |
[
[
[
-0.8870302438735962,
-2.695544719696045,
-1.5485345125198364
],
[
-0.760991632938385,
-1.3542274236679077,
-1.60833740234375
],
[
0.2571617364883423,
-0.8629229068756104,
-2.086756467819214
],
[
-1.8800491094589233,
-0... | [
[
7,
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
6,
7,
6,
16,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.117372512817383,
0,
0
],
[
0,
6.935427188873291,
0
],
[
0,
0,
5.201137542724609
]
]
] | [
{
"SMILES": "NC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21",
"geom_id": 103354068,
"energy": -68.33771261,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 29,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.4171
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.