position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-3.0693747997283936,
-0.17385229468345642,
-0.8233670592308044
],
[
-4.14739465713501,
-0.11345742642879486,
-0.6970086097717285
],
[
-2.8062586784362793,
-1.1880524158477783,
-1.1144343614578247
],
[
-2.7729969024658203,
... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
7,
1,
1,
6,
7,
1,
1,
1
]
] | [
[
[
7.71453857421875,
0,
0
],
[
0,
3.4203543663024902,
0
],
[
0,
0,
2.889644145965576
]
]
] | [
{
"SMILES": "CCc1ncc(N)nn1",
"geom_id": 120198928,
"energy": -26.44638145,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
3.007735013961792,
0.2712048888206482,
-0.03151191398501396
],
[
1.8817112445831299,
0.06988369673490524,
0.013886560685932636
],
[
0.4750659763813019,
-0.13645805418491364,
0.06856570392847061
],
[
-0.062267839908599854,
... | [
[
7,
6,
6,
7,
1,
6,
1,
6,
6,
6,
1,
1,
6,
1,
1
]
] | [
[
[
5.629621505737305,
0,
0
],
[
0,
3.9495887756347656,
0
],
[
0,
0,
3.8113853931427
]
]
] | [
{
"SMILES": "N#C[C@@]12N[C@H]3[C@@H]4[C@@H]([C@@H]41)[C@H]32",
"geom_id": 123554326,
"energy": -23.75147903,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99833
}
] |
[
[
[
-3.126755714416504,
-0.841721773147583,
0.5845531225204468
],
[
-3.0689518451690674,
-1.8395130634307861,
0.1580650955438614
],
[
-4.170706272125244,
-0.5603309273719788,
0.6952452659606934
],
[
-2.6597378253936768,
-0... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.3194990158081055,
0,
0
],
[
0,
5.176211357116699,
0
],
[
0,
0,
2.9786179065704346
]
]
] | [
{
"SMILES": "CCN=C1OC[C@H]1OC",
"geom_id": 121361724,
"energy": -29.47855977,
"charge": 0,
"totalconfs": 112,
"uniqueconfs": 24,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.22657
}
] |
[
[
[
-0.7606589198112488,
-2.0048105716705322,
-0.018536577001214027
],
[
-1.5363552570343018,
-2.4936063289642334,
-0.44998085498809814
],
[
-0.6434820294380188,
-0.682356595993042,
-0.5744705200195312
],
[
-1.5146043300628662,
... | [
[
7,
1,
6,
6,
7,
1,
8,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.481935501098633,
0,
0
],
[
0,
4.244953632354736,
0
],
[
0,
0,
3.8490219116210938
]
]
] | [
{
"SMILES": "[NH][C]1OC2(CCC2)[C@H]1N",
"geom_id": 121322513,
"energy": -27.81261754,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.98767
}
] |
[
[
[
-2.4515275955200195,
-0.3098410964012146,
-1.078468918800354
],
[
-2.2181143760681152,
0.20993386209011078,
0.2073657363653183
],
[
-1.2594106197357178,
-0.5252002477645874,
0.9408407807350159
],
[
0.12697462737560272,
... | [
[
6,
8,
6,
6,
6,
7,
7,
7,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.008746147155762,
0,
0
],
[
0,
4.304866790771484,
0
],
[
0,
0,
3.649259567260742
]
]
] | [
{
"SMILES": "COCc1nn[nH]c1C",
"geom_id": 122193538,
"energy": -28.09888301,
"charge": 0,
"totalconfs": 58,
"uniqueconfs": 6,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.84754
}
] |
[
[
[
0.5622487664222717,
1.5822198390960693,
-1.2815601825714111
],
[
1.4994454383850098,
1.4302589893341064,
-1.812157392501831
],
[
0.34245580434799194,
2.6470589637756348,
-1.2543408870697021
],
[
-0.23427191376686096,
1... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.177569389343262,
0,
0
],
[
0,
5.198489189147949,
0
],
[
0,
0,
3.705683946609497
]
]
] | [
{
"SMILES": "CC1=CCCOC[C@@H]1C",
"geom_id": 120561970,
"energy": -28.32013331,
"charge": 0,
"totalconfs": 62,
"uniqueconfs": 7,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.62588
}
] |
[
[
[
-1.8327386379241943,
-0.15438470244407654,
0.39864906668663025
],
[
-2.439195156097412,
-1.0419241189956665,
0.5490630865097046
],
[
-2.413360595703125,
0.7522027492523193,
0.5542334914207458
],
[
-0.45773833990097046,
... | [
[
6,
1,
1,
6,
1,
6,
1,
6,
1,
1,
6,
6,
1,
6,
1,
8,
1,
1
]
] | [
[
[
4.736734867095947,
0,
0
],
[
0,
4.105274200439453,
0
],
[
0,
0,
3.9758543968200684
]
]
] | [
{
"SMILES": "C1C[C@H]2O[C@@H]3C[C@H]2[C@H]13",
"geom_id": 121057330,
"energy": -24.13937918,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.1038613319396973,
-2.087580442428589,
-0.00025782399461604655
],
[
-0.8566458225250244,
-0.6245172023773193,
0.00002396970012341626
],
[
-1.8433250188827515,
0.24582836031913757,
-0.00009970479732146487
],
[
-1.2795488834... | [
[
6,
6,
7,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.930994033813477,
0,
0
],
[
0,
4.825160026550293,
0
],
[
0,
0,
1.764847993850708
]
]
] | [
{
"SMILES": "Cc1n[nH]cc1C=O",
"geom_id": 121279231,
"energy": -23.64526465,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.45682
}
] |
[
[
[
2.927906036376953,
0.021036729216575623,
-0.23935545980930328
],
[
2.7581098079681396,
0.9681069850921631,
0.26776841282844543
],
[
3.0871100425720215,
0.22441548109054565,
-1.2961952686309814
],
[
3.8313841819763184,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.82139778137207,
0,
0
],
[
0,
4.9469709396362305,
0
],
[
0,
0,
4.194862365722656
]
]
] | [
{
"SMILES": "CC[C@@H]1[C@]2(C)CC[C@]12C",
"geom_id": 114450463,
"energy": -27.40430376,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 1,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.4183804988861084,
-0.5753098726272583,
-0.5478036403656006
],
[
-2.2870447635650635,
0.2608270049095154,
0.30007266998291016
],
[
-1.068776249885559,
1.1037023067474365,
0.5251915454864502
],
[
-0.7599326968193054,
... | [
[
8,
6,
6,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.006442070007324,
0,
0
],
[
0,
4.421047210693359,
0
],
[
0,
0,
3.0779786109924316
]
]
] | [
{
"SMILES": "O=CC[C@H]1OCC12CC2",
"geom_id": 121223191,
"energy": -28.1518108,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.40256
}
] |
[
[
[
-1.4308303594589233,
-1.5259681940078735,
-1.0442399978637695
],
[
-1.313278317451477,
-0.6166243553161621,
0.16253866255283356
],
[
-2.2916760444641113,
-0.4734628200531006,
0.636874794960022
],
[
-0.5498629808425903,
... | [
[
6,
6,
1,
6,
7,
6,
8,
6,
1,
8,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.855778694152832,
0,
0
],
[
0,
5.340834617614746,
0
],
[
0,
0,
3.9711451530456543
]
]
] | [
{
"SMILES": "C[C@H]1O[C@H]2C(=O)N[C@@]12C",
"geom_id": 120708065,
"energy": -28.46567536,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.8204293251037598,
-1.0490007400512695,
0.8777098059654236
],
[
-0.9038416147232056,
-0.670507550239563,
0.20783647894859314
],
[
0.061665527522563934,
-1.4995659589767456,
-0.19894394278526306
],
[
1.1676074266433716,
... | [
[
8,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.8744120597839355,
0,
0
],
[
0,
4.268153190612793,
0
],
[
0,
0,
2.8707313537597656
]
]
] | [
{
"SMILES": "O=C1C=CCCOC1=O",
"geom_id": 120157790,
"energy": -28.05894586,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1570613384246826,
-0.1613008677959442,
-0.855380117893219
],
[
0.7842469811439514,
-0.7732630372047424,
-0.666883111000061
],
[
0.35140305757522583,
-1.0073177814483643,
-1.642265796661377
],
[
0.6750027537345886,
-1... | [
[
6,
6,
1,
6,
1,
1,
6,
1,
1,
6,
6,
8,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.2900872230529785,
0,
0
],
[
0,
5.145511150360107,
0
],
[
0,
0,
3.8204691410064697
]
]
] | [
{
"SMILES": "C[C@H]1CCC1(C=O)C=O",
"geom_id": 119755660,
"energy": -28.166544,
"charge": 0,
"totalconfs": 15,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.44809
}
] |
[
[
[
2.6675331592559814,
0.757339596748352,
-0.00004677250035456382
],
[
1.1975816488265991,
0.5470044612884521,
0.0000099160997706349
],
[
0.3963543474674225,
1.5569921731948853,
0.0000332058007188607
],
[
-0.9492455124855042,
... | [
[
6,
6,
7,
6,
6,
9,
8,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.827383041381836,
0,
0
],
[
0,
4.059137344360352,
0
],
[
0,
0,
1.7508349418640137
]
]
] | [
{
"SMILES": "Cc1ncc(F)oc1=O",
"geom_id": 120513740,
"energy": -28.51569019,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.1123385429382324,
-0.1357203722000122,
0.06778072565793991
],
[
-1.870761513710022,
0.583292543888092,
-0.0964130088686943
],
[
-0.6978705525398254,
-0.08672485500574112,
-0.01277777086943388
],
[
-0.5610527992248535,
... | [
[
6,
7,
6,
7,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.611095428466797,
0,
0
],
[
0,
4.733131408691406,
0
],
[
0,
0,
2.0152134895324707
]
]
] | [
{
"SMILES": "CNC1=NCC(=O)N1C",
"geom_id": 120360304,
"energy": -28.1626377,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 3,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.99494
}
] |
[
[
[
-2.0085246562957764,
-0.6577168107032776,
0.7982615828514099
],
[
-1.914212942123413,
0.3432399034500122,
-0.31679609417915344
],
[
-1.133063554763794,
-0.9452726244926453,
-0.39057719707489014
],
[
0.22453713417053223,
... | [
[
6,
6,
6,
7,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.281911849975586,
0,
0
],
[
0,
4.346636772155762,
0
],
[
0,
0,
2.804790496826172
]
]
] | [
{
"SMILES": "c1ncn2c1C[C@@H]1C[C@@H]12",
"geom_id": 114471133,
"energy": -24.90671746,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.7971831560134888,
-0.7769114971160889,
-1.227787733078003
],
[
-2.391361951828003,
-0.5978266596794128,
-0.20218439400196075
],
[
-1.7510298490524292,
-0.3089902102947235,
1.1236727237701416
],
[
-0.22883611917495728,
... | [
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.53132438659668,
0,
0
],
[
0,
3.363001823425293,
0
],
[
0,
0,
3.643024444580078
]
]
] | [
{
"SMILES": "C#CCC(=O)CCC=O",
"geom_id": 119840449,
"energy": -27.09351947,
"charge": 0,
"totalconfs": 91,
"uniqueconfs": 55,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.38486
}
] |
[
[
[
-1.7234870195388794,
-1.4320666790008545,
0.587926983833313
],
[
-0.9958937168121338,
-1.418588638305664,
1.3951802253723145
],
[
-1.6960848569869995,
-2.401244878768921,
0.09481079131364822
],
[
-2.7155699729919434,
-... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.460853576660156,
0,
0
],
[
0,
5.133492469787598,
0
],
[
0,
0,
3.47971248626709
]
]
] | [
{
"SMILES": "C[C@H]1C=C[C@H]2COC[C@@H]12",
"geom_id": 121000978,
"energy": -27.30474763,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.5553
}
] |
[
[
[
2.3197245597839355,
1.2414175271987915,
0.015124590136110783
],
[
1.3741204738616943,
0.23982879519462585,
0.00013132530148141086
],
[
0.015748118981719017,
0.41168123483657837,
-0.038614824414253235
],
[
-0.5752062797546387... | [
[
8,
6,
6,
7,
6,
6,
1,
1,
6,
1,
1,
6,
7,
1,
1,
1,
1
]
] | [
[
[
6.207122802734375,
0,
0
],
[
0,
5.097076416015625,
0
],
[
0,
0,
2.3358027935028076
]
]
] | [
{
"SMILES": "Oc1ccn2c1NCC2",
"geom_id": 121481355,
"energy": -26.83350526,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.78149
}
] |
[
[
[
1.5923336744308472,
1.7044867277145386,
-0.0014615063555538654
],
[
0.6982126235961914,
0.5829229354858398,
0.0010887194657698274
],
[
1.0945883989334106,
-0.7213138341903687,
0.00011285050277365372
],
[
-0.028764508664608,
... | [
[
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
8,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.561927318572998,
0,
0
],
[
0,
5.212040901184082,
0
],
[
0,
0,
1.7817860841751099
]
]
] | [
{
"SMILES": "Cc1cc(O)c(C)n1C",
"geom_id": 120968717,
"energy": -27.5971263,
"charge": 0,
"totalconfs": 71,
"uniqueconfs": 2,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 0.9518
}
] |
[
[
[
-2.465383768081665,
-0.887286901473999,
-0.014305866323411465
],
[
-0.9963789582252502,
-0.5799780488014221,
0.07229715585708618
],
[
-0.08751581609249115,
-1.5676568746566772,
0.20352591574192047
],
[
1.2697302103042603,
... | [
[
6,
6,
6,
7,
1,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.788383483886719,
0,
0
],
[
0,
4.870892524719238,
0
],
[
0,
0,
3.316887855529785
]
]
] | [
{
"SMILES": "CC1=CNCCCC1=O",
"geom_id": 120535741,
"energy": -27.56694888,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.52431
}
] |
[
[
[
-1.4160516262054443,
-0.6807827353477478,
1.4839619398117065
],
[
-1.834783673286438,
-1.6761075258255005,
1.3602350950241089
],
[
-0.40029433369636536,
-0.7686598300933838,
1.8615052700042725
],
[
-1.437653660774231,
... | [
[
6,
1,
1,
6,
1,
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1
]
] | [
[
[
5.531686782836914,
0,
0
],
[
0,
4.85844612121582,
0
],
[
0,
0,
4.129428863525391
]
]
] | [
{
"SMILES": "C#C[C@@H]1OC[C@H](C)[C@@H]1C",
"geom_id": 120556278,
"energy": -27.25102467,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 6,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.89125
}
] |
[
[
[
-1.087748408317566,
-2.2083253860473633,
-0.40198323130607605
],
[
-0.764740526676178,
-3.101288080215454,
0.12730780243873596
],
[
-1.8452800512313843,
-2.495999574661255,
-1.1281802654266357
],
[
-1.6470375061035156,
... | [
[
6,
1,
1,
6,
6,
7,
1,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.437217712402344,
0,
0
],
[
0,
5.066540718078613,
0
],
[
0,
0,
2.7786612510681152
]
]
] | [
{
"SMILES": "CC[C@H]1N[C@H]1C#CCO",
"geom_id": 123870770,
"energy": -27.48401815,
"charge": 0,
"totalconfs": 82,
"uniqueconfs": 49,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.12573
}
] |
[
[
[
2.5956759452819824,
0.43570855259895325,
-0.2685316503047943
],
[
2.4535772800445557,
-0.5217916369438171,
-0.11665815860033035
],
[
1.4430688619613647,
1.1347947120666504,
-0.0862569808959961
],
[
0.36101433634757996,
... | [
[
8,
1,
7,
6,
6,
1,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.791180610656738,
0,
0
],
[
0,
4.842881202697754,
0
],
[
0,
0,
3.0652832984924316
]
]
] | [
{
"SMILES": "ON=C1CCC=C[C@H]1O",
"geom_id": 123820525,
"energy": -28.41273112,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 13,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.33652
}
] |
[
[
[
-2.671940803527832,
-1.0673009157180786,
0.5556843876838684
],
[
-2.6454319953918457,
-0.5102185606956482,
1.3416920900344849
],
[
-2.070329189300537,
-0.38209646940231323,
-0.5190911293029785
],
[
-0.6231618523597717,
... | [
[
8,
1,
6,
6,
6,
8,
1,
8,
6,
8,
7,
1,
1,
1
]
] | [
[
[
5.3122663497924805,
0,
0
],
[
0,
4.968451499938965,
0
],
[
0,
0,
2.7242319583892822
]
]
] | [
{
"SMILES": "O=c1[nH]c(CO)c(O)o1",
"geom_id": 120791397,
"energy": -30.32292318,
"charge": 0,
"totalconfs": 15,
"uniqueconfs": 9,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.39182
}
] |
[
[
[
-3.293787956237793,
-0.18912117183208466,
0.0002263037022203207
],
[
-1.8264926671981812,
0.011735399253666401,
0.000007603499852848472
],
[
-1.2549710273742676,
1.195297360420227,
-0.000014103599824011326
],
[
0.06370137631... | [
[
6,
6,
7,
7,
6,
7,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.460440635681152,
0,
0
],
[
0,
3.6623964309692383,
0
],
[
0,
0,
1.7614946365356445
]
]
] | [
{
"SMILES": "Cc1n[nH]c(NC=N)n1",
"geom_id": 120933042,
"energy": -26.74506352,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.0235955715179443,
-0.9912875890731812,
0.28460392355918884
],
[
-0.5854771733283997,
-0.607903778553009,
0.5746811628341675
],
[
-0.40212109684944153,
-0.7178128957748413,
1.6478253602981567
],
[
0.5277566909790039,
... | [
[
6,
6,
1,
6,
6,
6,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.348072528839111,
0,
0
],
[
0,
5.035785675048828,
0
],
[
0,
0,
3.6190333366394043
]
]
] | [
{
"SMILES": "C[C@H]1[C@@H]2C=C[C@@]1(C)C2",
"geom_id": 121007643,
"energy": -23.19123614,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.5412737727165222,
1.3766132593154907,
-0.8980804681777954
],
[
-0.773339569568634,
1.2746964693069458,
-0.15153023600578308
],
[
-0.9213258028030396,
0.43177735805511475,
1.0742206573486328
],
[
0.25599825382232666,
... | [
[
6,
6,
6,
6,
1,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.073173522949219,
0,
0
],
[
0,
4.755405426025391,
0
],
[
0,
0,
4.209219455718994
]
]
] | [
{
"SMILES": "C1=C[C@H]2[C@H]3C[C@@H]1CC[C@H]32",
"geom_id": 120715217,
"energy": -25.37373344,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.076809883117676,
-0.8208007216453552,
-0.07732760906219482
],
[
-1.0662647485733032,
-0.1848975569009781,
-0.009527129121124744
],
[
-0.28443193435668945,
0.48319128155708313,
-1.1276015043258667
],
[
0.2664638161659241,
... | [
[
8,
6,
6,
6,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.367691993713379,
0,
0
],
[
0,
4.489598274230957,
0
],
[
0,
0,
4.506625175476074
]
]
] | [
{
"SMILES": "O=C1[C@@H]2C=C[C@H]1C=CC2",
"geom_id": 120600708,
"energy": -25.22278904,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.9397268295288086,
0.12593987584114075,
-0.8347285985946655
],
[
1.7292474508285522,
0.3483078181743622,
0.5380401015281677
],
[
0.2729320228099823,
0.1308050900697708,
0.9693527817726135
],
[
-0.5754576921463013,
-0.... | [
[
8,
6,
6,
6,
8,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.106077671051025,
0,
0
],
[
0,
3.868220090866089,
0
],
[
0,
0,
3.5894994735717773
]
]
] | [
{
"SMILES": "O=C1[C@@H](CO)[C@H]2CN12",
"geom_id": 120595076,
"energy": -25.26602961,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 8,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.50438
}
] |
[
[
[
-0.9783291220664978,
-1.883487582206726,
0.045929793268442154
],
[
-0.3030606508255005,
-0.6918696761131287,
-0.03189077973365784
],
[
-0.9966312646865845,
0.6477581262588501,
-0.14275510609149933
],
[
-2.1525611877441406,
... | [
[
8,
6,
6,
8,
6,
1,
6,
6,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
4.97712516784668,
0,
0
],
[
0,
4.190958023071289,
0
],
[
0,
0,
3.907496929168701
]
]
] | [
{
"SMILES": "O=C1[C@@H]2[C@H]3[C@H]4[C@@H]2[C@]1(O)[C@@H]34",
"geom_id": 120848231,
"energy": -26.0713064,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.95892
}
] |
[
[
[
3.3353800773620605,
0.557955801486969,
0.5520958304405212
],
[
1.9317638874053955,
0.7673841714859009,
0.04436438903212547
],
[
0.9430263042449951,
-0.3265834450721741,
-0.06717106699943542
],
[
-0.4468100965023041,
0.... | [
[
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
6,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
7.794035911560059,
0,
0
],
[
0,
4.192989349365234,
0
],
[
0,
0,
2.840491771697998
]
]
] | [
{
"SMILES": "C[C@H]1O[C@]1(C)C#CCO",
"geom_id": 122354303,
"energy": -28.12765612,
"charge": 0,
"totalconfs": 87,
"uniqueconfs": 20,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.19172
}
] |
[
[
[
-2.300255537033081,
-1.2644325494766235,
-0.00003279990050941706
],
[
-1.3069937229156494,
-0.22852124273777008,
0.000030189399694791064
],
[
0.03608177974820137,
-0.4147961139678955,
0.000012255300134711433
],
[
0.915909826... | [
[
6,
7,
6,
7,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.706933975219727,
0,
0
],
[
0,
5.059791564941406,
0
],
[
0,
0,
1.7783229351043701
]
]
] | [
{
"SMILES": "Cn1ccn2cnnc12",
"geom_id": 122342729,
"energy": -25.45866231,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1474661827087402,
0.5695664882659912,
1.0858354568481445
],
[
2.913031816482544,
0.013641884550452232,
0.54948890209198
],
[
1.9484617710113525,
0.07385700196027756,
2.030827283859253
],
[
2.5448129177093506,
1.55805... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
7,
6,
8,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.818661212921143,
0,
0
],
[
0,
5.002586364746094,
0
],
[
0,
0,
3.98004412651062
]
]
] | [
{
"SMILES": "CC(C)C(C)(C)NC=O",
"geom_id": 120750109,
"energy": -29.64234603,
"charge": 0,
"totalconfs": 375,
"uniqueconfs": 7,
"degeneracy": 110,
"relativeenergy": 0,
"boltzmannweight": 0.67623
}
] |
[
[
[
-3.3082046508789062,
-0.15699973702430725,
-0.015477965585887432
],
[
-2.997429370880127,
0.7316355109214783,
0.2135508805513382
],
[
-2.2655508518218994,
-1.0431150197982788,
0.2824781835079193
],
[
-0.9862092733383179,
... | [
[
8,
1,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.449429512023926,
0,
0
],
[
0,
3.958637237548828,
0
],
[
0,
0,
3.016195774078369
]
]
] | [
{
"SMILES": "O=C(CCO)CC1CC1",
"geom_id": 114475717,
"energy": -29.20166357,
"charge": 0,
"totalconfs": 186,
"uniqueconfs": 134,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.144
}
] |
[
[
[
-0.7773726582527161,
-2.1225998401641846,
0.07762757688760757
],
[
-0.17917025089263916,
-0.7437702417373657,
-0.014438685029745102
],
[
-1.0939003229141235,
0.45592138171195984,
-0.09046023339033127
],
[
-2.0596866607666016... | [
[
6,
6,
6,
7,
1,
8,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.232325553894043,
0,
0
],
[
0,
4.48749303817749,
0
],
[
0,
0,
3.708927631378174
]
]
] | [
{
"SMILES": "C[C@@]12[C]([NH])O[C@@H]1[C@@H]1C[C@@H]12",
"geom_id": 121425925,
"energy": -26.48922314,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.0706772804260254,
-0.4863125681877136,
0.00007226179877761751
],
[
-0.6582129001617432,
-0.02740900218486786,
0.00004586069917422719
],
[
-1.7440552711486816,
0.9881583452224731,
-0.00003595729867811315
],
[
-1.9237791299... | [
[
6,
6,
6,
1,
1,
6,
1,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
4.461620330810547,
0,
0
],
[
0,
3.839395523071289,
0
],
[
0,
0,
4.115281581878662
]
]
] | [
{
"SMILES": "C1=C[C@H]2C[C@@H]1C21CC1",
"geom_id": 114466379,
"energy": -22.13641445,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.5378451347351074,
-0.6234511733055115,
0.3628767430782318
],
[
-2.522315263748169,
-0.6665791869163513,
1.4506314992904663
],
[
-1.2615143060684204,
-1.2183765172958374,
-0.21962173283100128
],
[
-1.2069287300109863,
... | [
[
6,
1,
6,
1,
1,
6,
6,
8,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.810108184814453,
0,
0
],
[
0,
5.246191501617432,
0
],
[
0,
0,
2.889988899230957
]
]
] | [
{
"SMILES": "CCC(CC)C(C)=O",
"geom_id": 120067215,
"energy": -26.19271557,
"charge": 0,
"totalconfs": 445,
"uniqueconfs": 25,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.33006
}
] |
[
[
[
-2.7030014991760254,
-0.9799008369445801,
0.0008396958000957966
],
[
-1.2758598327636719,
-0.5387828350067139,
-0.00010106650006491691
],
[
-0.21425391733646393,
-1.3895679712295532,
-0.0046440307050943375
],
[
1.09004342555... | [
[
6,
6,
6,
6,
7,
6,
8,
7,
1,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.295991897583008,
0,
0
],
[
0,
5.1582183837890625,
0
],
[
0,
0,
1.762655258178711
]
]
] | [
{
"SMILES": "Cc1cc(N)nc(=O)[nH]1",
"geom_id": 122747070,
"energy": -27.13849426,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.6965582966804504,
-2.05128812789917,
0.27965864539146423
],
[
-0.47315141558647156,
-0.94206702709198,
-0.5277417302131653
],
[
0.49541348218917847,
0.17011839151382446,
-0.09981971979141235
],
[
1.9017473459243774,
... | [
[
8,
6,
6,
6,
6,
1,
6,
7,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.517743110656738,
0,
0
],
[
0,
4.056982040405273,
0
],
[
0,
0,
3.0957658290863037
]
]
] | [
{
"SMILES": "C#C[C@@]12[C@@H](O)[C@H]3CN1[C@H]32",
"geom_id": 121274497,
"energy": -25.39475485,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.68562
}
] |
[
[
[
0.9832439422607422,
1.992271065711975,
0.06823642551898956
],
[
0.7976311445236206,
0.6472878456115723,
0.004386160522699356
],
[
1.3174837827682495,
-0.47989892959594727,
-0.8303422927856445
],
[
2.1039814949035645,
-... | [
[
8,
6,
6,
1,
8,
6,
6,
6,
1,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.455272197723389,
0,
0
],
[
0,
4.553493499755859,
0
],
[
0,
0,
3.7443079948425293
]
]
] | [
{
"SMILES": "C#C[C@@]12C[C@H]3[C@@H](O1)[C@]32O",
"geom_id": 120566891,
"energy": -26.01936828,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.78997
}
] |
[
[
[
1.210402011871338,
1.8590421676635742,
0.15708452463150024
],
[
0.8898066282272339,
0.3990381360054016,
0.08233152329921722
],
[
1.8459582328796387,
-0.7972317337989807,
-0.04925990849733353
],
[
2.4130332469940186,
-0... | [
[
6,
6,
6,
1,
1,
6,
1,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.511691093444824,
0,
0
],
[
0,
4.7939300537109375,
0
],
[
0,
0,
4.057953834533691
]
]
] | [
{
"SMILES": "C[C@@]12C[C@H]3[C@@H]1C=CCN32",
"geom_id": 120381012,
"energy": -25.58142836,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
3.164973020553589,
0.6894343495368958,
-0.5875968337059021
],
[
2.44407057762146,
-0.5082006454467773,
-0.42838889360427856
],
[
1.7709434032440186,
-0.6297733187675476,
0.8023027777671814
],
[
0.5710813999176025,
0.30... | [
[
6,
8,
6,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.283904075622559,
0,
0
],
[
0,
3.445401668548584,
0
],
[
0,
0,
3.433650016784668
]
]
] | [
{
"SMILES": "COCC[C@H]1CCCO1",
"geom_id": 122928828,
"energy": -30.25940637,
"charge": 0,
"totalconfs": 228,
"uniqueconfs": 113,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.05448
}
] |
[
[
[
2.2547810077667236,
1.071053385734558,
0.07748643308877945
],
[
1.1396821737289429,
0.050307732075452805,
0.006505059078335762
],
[
1.4292984008789062,
-1.3169394731521606,
-0.4774562418460846
],
[
0.6453598737716675,
... | [
[
6,
6,
6,
1,
1,
8,
6,
8,
6,
7,
1,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.544311046600342,
0,
0
],
[
0,
3.7373642921447754,
0
],
[
0,
0,
1.8421456813812256
]
]
] | [
{
"SMILES": "C[C@@]1(C(=O)C(=N)N)CO1",
"geom_id": 120043888,
"energy": -28.70173052,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.85177
}
] |
[
[
[
2.38925838470459,
1.1656779050827026,
0.00022622660617344081
],
[
1.3443336486816406,
0.2936013340950012,
0.0000496182001370471
],
[
-0.007644510827958584,
0.44297003746032715,
0.00005133920058142394
],
[
-0.5883609652519226... | [
[
8,
6,
6,
6,
6,
7,
1,
1,
8,
6,
8,
1,
1,
1
]
] | [
[
[
5.299441337585449,
0,
0
],
[
0,
4.89900016784668,
0
],
[
0,
0,
1.7948555946350098
]
]
] | [
{
"SMILES": "Oc1[nH]cc2c1OCO2",
"geom_id": 120635217,
"energy": -28.35688081,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99445
}
] |
[
[
[
-1.9575539827346802,
-2.019864797592163,
0.0023491913452744484
],
[
-0.8573809266090393,
-1.0088577270507812,
-0.0004350752860773355
],
[
0.4583945572376251,
-1.314077377319336,
-0.008496025577187538
],
[
1.4201346635818481,... | [
[
6,
6,
6,
6,
6,
6,
8,
8,
1,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.003225326538086,
0,
0
],
[
0,
5.469067573547363,
0
],
[
0,
0,
1.755248785018921
]
]
] | [
{
"SMILES": "Cc1cc(N)cc(=O)o1",
"geom_id": 120403302,
"energy": -27.47106036,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.82453
}
] |
[
[
[
-1.8249932527542114,
-0.021163295954465866,
0.42804616689682007
],
[
-2.83608078956604,
-0.08566564321517944,
0.032829880714416504
],
[
-1.8542802333831787,
-0.014607691206037998,
1.5153619050979614
],
[
-0.9849434494972229,... | [
[
6,
1,
1,
6,
1,
6,
6,
6,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.161255836486816,
0,
0
],
[
0,
4.621397018432617,
0
],
[
0,
0,
3.9014265537261963
]
]
] | [
{
"SMILES": "C1[C@@H]2O[C@@H]3[C@@H]4C[C@H]1[C@H]2[C@@H]43",
"geom_id": 120759638,
"energy": -26.27883211,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.442676305770874,
-1.2563976049423218,
-0.2671474814414978
],
[
-1.5296032428741455,
-1.4925367832183838,
-0.054383616894483566
],
[
-2.697441339492798,
0.03417348861694336,
0.25062596797943115
],
[
-1.5352052450180054,
... | [
[
8,
1,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.4423065185546875,
0,
0
],
[
0,
5.369045734405518,
0
],
[
0,
0,
2.8669536113739014
]
]
] | [
{
"SMILES": "OCC#CCC[C@H]1CO1",
"geom_id": 121323533,
"energy": -28.12244011,
"charge": 0,
"totalconfs": 105,
"uniqueconfs": 102,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.14165
}
] |
[
[
[
-2.7006850242614746,
-0.5642849206924438,
0.5308444499969482
],
[
-1.3376091718673706,
-0.0663389191031456,
0.17538990080356598
],
[
-0.16625328361988068,
-0.963402271270752,
-0.05214106664061546
],
[
1.0605640411376953,
... | [
[
6,
6,
6,
6,
6,
7,
1,
1,
1,
6,
1,
6,
1,
1,
7,
1,
1,
1,
1
]
] | [
[
[
6.512228965759277,
0,
0
],
[
0,
4.126334190368652,
0
],
[
0,
0,
3.041750431060791
]
]
] | [
{
"SMILES": "C[C@]12C[C@@H]3N1[C@H]2[C@@]31CN1",
"geom_id": 120071139,
"energy": -25.83866252,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.6906378269195557,
0.039488062262535095,
-0.25624942779541016
],
[
-2.4923813343048096,
0.9814794659614563,
-0.3383994698524475
],
[
-1.721028447151184,
-0.5159897208213806,
0.5938647985458374
],
[
-0.3354026973247528,
... | [
[
8,
1,
6,
6,
6,
1,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
8,
1,
1
]
] | [
[
[
5.611175060272217,
0,
0
],
[
0,
4.191763401031494,
0
],
[
0,
0,
3.882537364959717
]
]
] | [
{
"SMILES": "OC[C@@]12O[C@H]3C[C@@H]1C[C@H]32",
"geom_id": 122458000,
"energy": -28.16745259,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.60856
}
] |
[
[
[
-2.861391067504883,
-0.6240561008453369,
-0.000008619899745099247
],
[
-1.793327808380127,
0.3354848623275757,
-0.000002486299990778207
],
[
-0.5781254768371582,
-0.02248067408800125,
0.0000035243999718659325
],
[
-0.1007345... | [
[
6,
7,
6,
7,
7,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.89850378036499,
0,
0
],
[
0,
4.334343910217285,
0
],
[
0,
0,
1.7782535552978516
]
]
] | [
{
"SMILES": "C[N]C1=C(F)CC=NN1",
"geom_id": 121548813,
"energy": -27.22212038,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.75454
}
] |
[
[
[
-2.2718710899353027,
-0.19519872963428497,
-0.44507846236228943
],
[
-3.273460626602173,
-0.567918062210083,
-0.23792311549186707
],
[
-2.2623703479766846,
0.19172029197216034,
-1.464699387550354
],
[
-1.2116774320602417,
... | [
[
6,
1,
1,
6,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.472758769989014,
0,
0
],
[
0,
3.8867104053497314,
0
],
[
0,
0,
3.102902412414551
]
]
] | [
{
"SMILES": "C1=N[C@@]23CCC[C@@H]2[C@H]3O1",
"geom_id": 121021467,
"energy": -26.55908133,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.91186
}
] |
[
[
[
-1.0702252388000488,
-1.220607042312622,
0.1940353363752365
],
[
-1.6394792795181274,
0.17607103288173676,
0.2961958646774292
],
[
-2.4175853729248047,
0.7481261491775513,
-0.8038202524185181
],
[
-2.6184890270233154,
... | [
[
6,
6,
6,
1,
8,
1,
1,
6,
6,
6,
1,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.605921745300293,
0,
0
],
[
0,
4.065122604370117,
0
],
[
0,
0,
3.097586154937744
]
]
] | [
{
"SMILES": "C1C[C@H](CC[C@H]2CO2)O1",
"geom_id": 120224915,
"energy": -29.19360041,
"charge": 0,
"totalconfs": 36,
"uniqueconfs": 36,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.17543
}
] |
[
[
[
2.883384943008423,
0.14466965198516846,
-0.000007726400326646399
],
[
1.398171067237854,
0.18752487003803253,
0.00000863150035002036
],
[
0.6573938727378845,
1.3163613080978394,
0.000009035399671120103
],
[
-0.78071248531341... | [
[
6,
6,
6,
6,
7,
1,
8,
6,
7,
9,
1,
1,
1,
1
]
] | [
[
[
5.824851989746094,
0,
0
],
[
0,
4.533262252807617,
0
],
[
0,
0,
1.7519701719284058
]
]
] | [
{
"SMILES": "C[C@H]1C=C([NH])OC(F)=N1",
"geom_id": 119962206,
"energy": -27.88993808,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.7665226459503174,
-1.0735397338867188,
0.7512884736061096
],
[
-2.5051608085632324,
-0.25344228744506836,
-0.5073406100273132
],
[
-1.6109049320220947,
0.8209169507026672,
-0.28185155987739563
],
[
-0.29965469241142273,
... | [
[
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.085107803344727,
0,
0
],
[
0,
4.292962551116943,
0
],
[
0,
0,
2.8451268672943115
]
]
] | [
{
"SMILES": "CCOc1cc(O)c[nH]1",
"geom_id": 120645670,
"energy": -28.48546788,
"charge": 0,
"totalconfs": 49,
"uniqueconfs": 18,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.42485
}
] |
[
[
[
-0.7219148874282837,
-2.0164854526519775,
0.4023391306400299
],
[
0.1288301944732666,
-1.022772192955017,
-0.2165983021259308
],
[
-0.2298612743616104,
0.002745278412476182,
-1.1461682319641113
],
[
0.37515440583229065,
... | [
[
6,
7,
6,
6,
6,
8,
1,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.634821891784668,
0,
0
],
[
0,
5.020453453063965,
0
],
[
0,
0,
3.7793283462524414
]
]
] | [
{
"SMILES": "CN1[C@H]2[C@H]3N[C@H]3[C@]21CO",
"geom_id": 123873808,
"energy": -27.74153011,
"charge": 0,
"totalconfs": 42,
"uniqueconfs": 19,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.50738
}
] |
[
[
[
-2.2914822101593018,
-0.26667913794517517,
-0.47567567229270935
],
[
-0.86445552110672,
-0.3308162987232208,
-0.04659704118967056
],
[
-0.19708193838596344,
-1.0993571281433105,
1.066862940788269
],
[
0.13244293630123138,
... | [
[
6,
6,
6,
6,
1,
7,
6,
1,
1,
6,
8,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
4.882713317871094,
0,
0
],
[
0,
5.006962299346924,
0
],
[
0,
0,
3.976656913757324
]
]
] | [
{
"SMILES": "C[C@@]12[C@H]3[C@@H]1N1C[C@]2(O)[C@@H]31",
"geom_id": 114453050,
"energy": -26.46845951,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.82802
}
] |
[
[
[
-2.9389402866363525,
-0.2520272433757782,
0.04904281720519066
],
[
-3.7294929027557373,
0.2839275300502777,
0.2013247013092041
],
[
-1.8895304203033447,
0.6507829427719116,
0.19793957471847534
],
[
-0.7131835222244263,
... | [
[
8,
1,
7,
6,
6,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.64780330657959,
0,
0
],
[
0,
4.780451774597168,
0
],
[
0,
0,
2.2383363246917725
]
]
] | [
{
"SMILES": "ON=C1C=CC[C@H]2O[C@@H]12",
"geom_id": 120976948,
"energy": -27.37677191,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.5234334468841553,
-0.7261790037155151,
-0.000013044999832345638
],
[
-1.0639616250991821,
0.3740621507167816,
-0.731012225151062
],
[
-1.0639631748199463,
0.37401655316352844,
0.7310306429862976
],
[
-1.7683796882629395,
... | [
[
8,
6,
6,
1,
6,
6,
6,
1,
6,
1,
8,
1,
1,
1
]
] | [
[
[
2.974900960922241,
0,
0
],
[
0,
2.9633350372314453,
0
],
[
0,
0,
4.06483268737793
]
]
] | [
{
"SMILES": "C1=C[C@H]2O[C@@H]1[C@H]1O[C@@H]21",
"geom_id": 121024988,
"energy": -23.96190671,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.7528879642486572,
0.39479881525039673,
0.6549609899520874
],
[
1.6876543760299683,
-0.07872231304645538,
-0.32041603326797485
],
[
0.7277770638465881,
1.0110291242599487,
-0.552181601524353
],
[
-0.3962322771549225,
... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.228856086730957,
0,
0
],
[
0,
3.490424394607544,
0
],
[
0,
0,
3.051058053970337
]
]
] | [
{
"SMILES": "C[C@H]1C[C@@H]2[C]([N]1)N1C[C@H]21",
"geom_id": 122633060,
"energy": -25.85368989,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.006899356842041,
0.6407907605171204,
-0.10042241215705872
],
[
1.4161487817764282,
-0.6545093655586243,
0.42538949847221375
],
[
2.0049386024475098,
-1.5049446821212769,
0.7519884705543518
],
[
0.5864014625549316,
-0... | [
[
6,
6,
1,
7,
6,
6,
1,
1,
8,
6,
1,
6,
1,
6,
1,
1,
1,
1
]
] | [
[
[
5.560622215270996,
0,
0
],
[
0,
4.144866466522217,
0
],
[
0,
0,
3.8675432205200195
]
]
] | [
{
"SMILES": "C1O[C@H]2[C@H]3[C@@H]1N1[C@H]3C[C@H]21",
"geom_id": 120028520,
"energy": -26.52219204,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.9887504577636719,
-0.3742934465408325,
-0.9836583137512207
],
[
-1.9959865808486938,
-1.1020530462265015,
-0.34316548705101013
],
[
-2.033480405807495,
0.8418129682540894,
-0.29440343379974365
],
[
-0.9741894602775574,
... | [
[
8,
1,
6,
6,
6,
8,
6,
8,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.521109580993652,
0,
0
],
[
0,
3.9633336067199707,
0
],
[
0,
0,
2.815798759460449
]
]
] | [
{
"SMILES": "O=C[C@H](O)C(=O)CCO",
"geom_id": 121068364,
"energy": -31.00440482,
"charge": 0,
"totalconfs": 47,
"uniqueconfs": 47,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.77869
}
] |
[
[
[
2.2823486328125,
3.1900000863060995e-8,
0.10616925358772278
],
[
1.0912185907363892,
1.1100000030239698e-8,
-0.07540545612573624
],
[
0.23514655232429504,
1.2151721715927124,
-0.26817479729652405
],
[
-1.1751331090927124,
... | [
[
8,
6,
6,
6,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.0783538818359375,
0,
0
],
[
0,
5.032857894897461,
0
],
[
0,
0,
2.9570083618164062
]
]
] | [
{
"SMILES": "O=C1[C@H]2C[C@H]2[C@H]2C[C@@H]12",
"geom_id": 119750878,
"energy": -23.08093857,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.03196841478347778,
1.9486559629440308,
-1.0530338287353516
],
[
0.7750414609909058,
1.182246208190918,
0.012305661104619503
],
[
0.9357210397720337,
-0.332152396440506,
-0.010185876861214638
],
[
0.1146971732378006,
... | [
[
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.059791088104248,
0,
0
],
[
0,
4.441866397857666,
0
],
[
0,
0,
3.7898800373077393
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2OCC=C[C@@]12O",
"geom_id": 119781942,
"energy": -28.16898245,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30477
}
] |
[
[
[
-0.41711926460266113,
-1.870581030845642,
-0.6665717959403992
],
[
-0.6700038909912109,
-0.649703860282898,
-0.09639432281255722
],
[
-1.9570642709732056,
0.09299774467945099,
0.12264352291822433
],
[
-1.1968400478363037,
... | [
[
8,
6,
6,
6,
1,
1,
1,
8,
6,
6,
6,
7,
1,
1,
1,
1
]
] | [
[
[
5.877269744873047,
0,
0
],
[
0,
4.384716510772705,
0
],
[
0,
0,
3.712538242340088
]
]
] | [
{
"SMILES": "N#CC[C@@H]1O[C@@H]2C[C@]12O",
"geom_id": 121438875,
"energy": -27.37032843,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.56092
}
] |
[
[
[
-1.9623370170593262,
-1.5995614528656006,
-0.018542468547821045
],
[
-1.0372083187103271,
-0.4234982132911682,
0.013832381926476955
],
[
-1.3992305994033813,
0.7895607352256775,
0.01632283441722393
],
[
-2.776654005050659,
... | [
[
6,
6,
7,
8,
1,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.644719123840332,
0,
0
],
[
0,
4.486442565917969,
0
],
[
0,
0,
1.9831891059875488
]
]
] | [
{
"SMILES": "CC(CCC#N)=NO",
"geom_id": 120564828,
"energy": -24.60299312,
"charge": 0,
"totalconfs": 52,
"uniqueconfs": 16,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.29486
}
] |
[
[
[
0.08237499743700027,
-0.9445877075195312,
0.7434045076370239
],
[
0.29398050904273987,
0.2011079490184784,
0.02729039266705513
],
[
-0.5109148025512695,
1.1526987552642822,
-0.2027154415845871
],
[
-1.8794236183166504,
... | [
[
7,
6,
7,
6,
6,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.433888912200928,
0,
0
],
[
0,
3.9541499614715576,
0
],
[
0,
0,
2.7826342582702637
]
]
] | [
{
"SMILES": "C#CCN=C(N)[C@H]1CO1",
"geom_id": 120515114,
"energy": -26.7239348,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.73997
}
] |
[
[
[
-2.3960132598876953,
-1.2885264158248901,
0.8490990996360779
],
[
-2.0162158012390137,
-0.9141221642494202,
1.6520748138427734
],
[
-1.9470151662826538,
-0.5425460338592529,
-0.26619753241539
],
[
-2.3366222381591797,
... | [
[
8,
1,
6,
6,
6,
1,
6,
6,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
6.680144309997559,
0,
0
],
[
0,
4.60246467590332,
0
],
[
0,
0,
3.2495853900909424
]
]
] | [
{
"SMILES": "C#C[C@H](O)C#CCC=O",
"geom_id": 122644702,
"energy": -26.00322442,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 37,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.12818
}
] |
[
[
[
-1.5031417608261108,
-0.723513662815094,
1.5119740962982178
],
[
-1.7887530326843262,
-0.513468325138092,
0.04680754244327545
],
[
-0.7233270406723022,
-0.6560532450675964,
-1.0117594003677368
],
[
-1.2936718463897705,
... | [
[
6,
6,
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.266218185424805,
0,
0
],
[
0,
4.252293586730957,
0
],
[
0,
0,
4.056393623352051
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2CNC(=O)O[C@@H]12",
"geom_id": 120927133,
"energy": -28.5022491,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.8142004013061523,
-0.771723210811615,
-0.07619418948888779
],
[
-1.6859326362609863,
-0.23349499702453613,
-0.029819350689649582
],
[
-0.5091047286987305,
-0.8797550201416016,
0.151659294962883
],
[
0.5824800729751587,
... | [
[
7,
6,
8,
6,
6,
1,
6,
1,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
6.189133167266846,
0,
0
],
[
0,
3.984469413757324,
0
],
[
0,
0,
3.677598476409912
]
]
] | [
{
"SMILES": "[NH][C]1CCC2(CCC2)O1",
"geom_id": 120049079,
"energy": -27.58474297,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.5161592960357666,
1.3150043487548828,
-0.1325656920671463
],
[
2.1452300548553467,
0.24792532622814178,
0.03882733732461929
],
[
1.658185601234436,
-1.1044474840164185,
0.2494562268257141
],
[
0.2685145139694214,
-1.... | [
[
7,
6,
6,
8,
6,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.63672399520874,
0,
0
],
[
0,
4.034996032714844,
0
],
[
0,
0,
3.5989809036254883
]
]
] | [
{
"SMILES": "N#CCO[C@H]1[C@H]2CC[C@H]21",
"geom_id": 122537371,
"energy": -26.46826122,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 4,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.56517
}
] |
[
[
[
-3.5153353214263916,
-0.6538596153259277,
0.12925578653812408
],
[
-2.1532132625579834,
-0.19439393281936646,
-0.042928121984004974
],
[
-1.0271196365356445,
0.18555043637752533,
-0.19626431167125702
],
[
0.3449363112449646,... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.54312801361084,
0,
0
],
[
0,
5.135585784912109,
0
],
[
0,
0,
2.9205636978149414
]
]
] | [
{
"SMILES": "CC#C[C@@H](C)C1CC1",
"geom_id": 121576959,
"energy": -23.16687674,
"charge": 0,
"totalconfs": 60,
"uniqueconfs": 8,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.49051
}
] |
[
[
[
0.34656670689582825,
2.2585885524749756,
0.015583999454975128
],
[
0.5896574854850769,
0.7926785945892334,
-0.006998230703175068
],
[
1.5418401956558228,
-0.09258515387773514,
0.7472608089447021
],
[
2.26678466796875,
... | [
[
6,
6,
6,
1,
6,
1,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.032947063446045,
0,
0
],
[
0,
4.88560676574707,
0
],
[
0,
0,
2.9462833404541016
]
]
] | [
{
"SMILES": "C[C@@]12[C@H]3[C@@H]1N1[C@H]3[C@@]12C=O",
"geom_id": 120346754,
"energy": -25.39675312,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.97326
}
] |
[
[
[
-2.5767860412597656,
-0.19304507970809937,
0.2656330466270447
],
[
-2.743323564529419,
0.19638973474502563,
-0.6007099747657776
],
[
-1.1766020059585571,
-0.30408158898353577,
0.4369586706161499
],
[
-0.5738512277603149,
... | [
[
8,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.586546421051025,
0,
0
],
[
0,
4.992048263549805,
0
],
[
0,
0,
3.265519857406616
]
]
] | [
{
"SMILES": "O[C@H]1C=CCC[C@H]2C[C@H]21",
"geom_id": 121339557,
"energy": -27.26725802,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 10,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.44032
}
] |
[
[
[
-0.5321150422096252,
-1.7393919229507446,
0.3551360070705414
],
[
-1.1128618717193604,
-2.1545915603637695,
-0.29232263565063477
],
[
-0.44334131479263306,
-0.362045556306839,
0.09947649389505386
],
[
-1.7510446310043335,
... | [
[
8,
1,
6,
6,
7,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.491601467132568,
0,
0
],
[
0,
4.529529571533203,
0
],
[
0,
0,
4.096041679382324
]
]
] | [
{
"SMILES": "N#C[C@]1(O)[C@H]2[C@H]3C[C@@H]1[C@H]32",
"geom_id": 114472789,
"energy": -25.4303194,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.45132
}
] |
[
[
[
-2.8571360111236572,
-0.6414015889167786,
-0.07647738605737686
],
[
-1.8969889879226685,
0.2954716086387634,
-0.046875182539224625
],
[
-2.0760862827301025,
1.4907681941986084,
-0.1342865377664566
],
[
-0.4990200996398926,
... | [
[
7,
6,
8,
6,
8,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.742871284484863,
0,
0
],
[
0,
3.114352226257324,
0
],
[
0,
0,
2.4243338108062744
]
]
] | [
{
"SMILES": "NC(=O)C(=O)CN1CC1",
"geom_id": 121828186,
"energy": -28.71504914,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 6,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.52156
}
] |
[
[
[
3.2897510528564453,
0.9613096117973328,
0.2465854436159134
],
[
2.870936870574951,
1.4806067943572998,
-0.448607474565506
],
[
2.9829654693603516,
-0.4038783311843872,
0.03974677622318268
],
[
1.557275414466858,
-0.643... | [
[
8,
1,
6,
6,
6,
6,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.179620742797852,
0,
0
],
[
0,
4.1929850578308105,
0
],
[
0,
0,
3.717247486114502
]
]
] | [
{
"SMILES": "OCC#C[C@H]1C[C@H]2C[C@@H]12",
"geom_id": 119825829,
"energy": -26.17786296,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 13,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.13041
}
] |
[
[
[
-0.029024377465248108,
-1.8615918159484863,
-0.7307408452033997
],
[
-0.6017031073570251,
-0.6197994947433472,
-0.14986151456832886
],
[
0.6461222171783447,
-1.189745545387268,
0.4471258521080017
],
[
0.6137343645095825,
... | [
[
6,
6,
6,
1,
8,
6,
8,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.112163543701172,
0,
0
],
[
0,
4.359010219573975,
0
],
[
0,
0,
3.1946489810943604
]
]
] | [
{
"SMILES": "C1O[C@@H]2CO[C@@]23C[C@H]3O1",
"geom_id": 123031110,
"energy": -29.0767757,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.85704
}
] |
[
[
[
-2.3510332107543945,
-1.238869547843933,
-0.00015478060231544077
],
[
-1.2883851528167725,
-0.2802320122718811,
0.00016315530228894204
],
[
0.04985012859106064,
-0.4608203172683716,
0.00010947010014206171
],
[
0.989024519920... | [
[
6,
7,
6,
7,
8,
6,
6,
7,
7,
1,
1,
1,
1
]
] | [
[
[
6.095643997192383,
0,
0
],
[
0,
3.6061978340148926,
0
],
[
0,
0,
1.7758777141571045
]
]
] | [
{
"SMILES": "Cn1nnc2conc21",
"geom_id": 123527387,
"energy": -26.28067771,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.158838987350464,
-1.568042278289795,
-0.056319788098335266
],
[
-1.0892226696014404,
-0.6910752058029175,
0.011522701010107994
],
[
-1.0631953477859497,
0.7013149857521057,
-0.008089619688689709
],
[
0.2076965570449829,
... | [
[
7,
6,
6,
7,
6,
6,
7,
7,
1,
7,
1,
1,
1,
1
]
] | [
[
[
6.528126239776611,
0,
0
],
[
0,
5.007887840270996,
0
],
[
0,
0,
0.9274592995643616
]
]
] | [
{
"SMILES": "N#Cc1nc(N)c(N)[nH]1",
"geom_id": 116763595,
"energy": -25.68500105,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 2,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.88943
}
] |
[
[
[
2.0901355743408203,
1.7821224927902222,
-0.033036231994628906
],
[
1.6350620985031128,
2.6037490367889404,
-0.5810610055923462
],
[
1.9692636728286743,
1.969023585319519,
1.0318851470947266
],
[
3.1523385047912598,
1.7... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
8,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
6.399881362915039,
0,
0
],
[
0,
4.567573070526123,
0
],
[
0,
0,
2.977375030517578
]
]
] | [
{
"SMILES": "C[C@H](C#CCO)CO",
"geom_id": 119802737,
"energy": -26.00068499,
"charge": 0,
"totalconfs": 240,
"uniqueconfs": 158,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.05992
}
] |
[
[
[
-3.28727126121521,
-0.0717158317565918,
0.5238721966743469
],
[
-1.7777146100997925,
0.13078051805496216,
0.506200909614563
],
[
-1.2199232578277588,
-0.016382550820708275,
-0.9079453945159912
],
[
-1.6866455078125,
0.... | [
[
6,
6,
6,
1,
1,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.771939754486084,
0,
0
],
[
0,
4.023213863372803,
0
],
[
0,
0,
3.5333962440490723
]
]
] | [
{
"SMILES": "CCC[C@H]1N=COC1=O",
"geom_id": 122896153,
"energy": -28.50113225,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.19744
}
] |
[
[
[
-2.3140997886657715,
-1.1472755670547485,
0.1909063756465912
],
[
-1.3391200304031372,
-0.4546409547328949,
0.13324801623821259
],
[
-1.0166728496551514,
0.9797531366348267,
0.5039600133895874
],
[
-1.7354624271392822,
... | [
[
8,
6,
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
6,
1,
7,
1
]
] | [
[
[
5.3669610023498535,
0,
0
],
[
0,
3.9845776557922363,
0
],
[
0,
0,
3.8127803802490234
]
]
] | [
{
"SMILES": "O=C1[C@H]2N[C@@H]1CC21CC1",
"geom_id": 120388388,
"energy": -26.49890528,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.8025
}
] |
[
[
[
3.0041239261627197,
0.171193465590477,
-0.2215990573167801
],
[
1.880959153175354,
-0.6049826145172119,
0.22846537828445435
],
[
0.7146347165107727,
-0.1562882363796234,
0.19816315174102783
],
[
0.31120994687080383,
1.... | [
[
6,
7,
6,
8,
6,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.7041120529174805,
0,
0
],
[
0,
4.232148170471191,
0
],
[
0,
0,
3.5506746768951416
]
]
] | [
{
"SMILES": "CN=C1O[C@H]2[C@H]3C[C@@H]1[C@H]32",
"geom_id": 123328202,
"energy": -26.52416974,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.99932
}
] |
[
[
[
-1.0782254934310913,
-1.5073349475860596,
-0.756908118724823
],
[
-0.28414225578308105,
-1.2695444822311401,
-1.351763367652893
],
[
-1.9355778694152832,
-1.3513644933700562,
-1.2762844562530518
],
[
-1.0315502882003784,
... | [
[
7,
1,
1,
6,
6,
7,
1,
6,
8,
6,
7,
1,
1,
1,
1
]
] | [
[
[
4.26350736618042,
0,
0
],
[
0,
3.5121819972991943,
0
],
[
0,
0,
4.3315277099609375
]
]
] | [
{
"SMILES": "N#C[C@@H](N)CO[CH][NH]",
"geom_id": 120854797,
"energy": -24.88812771,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 31,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.24119
}
] |
[
[
[
-2.531078577041626,
-1.2597899436950684,
0.3022727370262146
],
[
-1.8762329816818237,
0.09646447747945786,
0.15934933722019196
],
[
-2.4318504333496094,
1.155683994293213,
0.3529599606990814
],
[
-0.5842821598052979,
0... | [
[
6,
6,
8,
7,
6,
1,
1,
6,
6,
7,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.004638195037842,
0,
0
],
[
0,
3.618528127670288,
0
],
[
0,
0,
2.84523868560791
]
]
] | [
{
"SMILES": "CC(=O)N1CC(C#N)C1",
"geom_id": 116741936,
"energy": -26.79656903,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.5445834398269653,
-1.8393748998641968,
0.03517768532037735
],
[
-0.7267052531242371,
-0.8892208337783813,
0.009331881999969482
],
[
0.6584414839744568,
-1.0383108854293823,
-0.01537930779159069
],
[
1.6184412240982056,
... | [
[
7,
6,
7,
6,
8,
6,
7,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.232433319091797,
0,
0
],
[
0,
5.212119102478027,
0
],
[
0,
0,
1.7593767642974854
]
]
] | [
{
"SMILES": "[NH][C]1NC(=O)CNC1=O",
"geom_id": 120832441,
"energy": -28.01622808,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.403555393218994,
0.658743679523468,
-0.2213299423456192
],
[
1.8042222261428833,
-0.2779596447944641,
0.22753487527370453
],
[
0.9139816164970398,
-1.1898964643478394,
-0.5856974720954895
],
[
-0.41682180762290955,
-... | [
[
8,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.9951982498168945,
0,
0
],
[
0,
4.823227882385254,
0
],
[
0,
0,
3.587653398513794
]
]
] | [
{
"SMILES": "O=CC[C@@H]1[C@@H]2OCO[C@@H]21",
"geom_id": 122888154,
"energy": -29.07010826,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 5,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.52255
}
] |
[
[
[
-2.6693077087402344,
-0.5574460625648499,
-0.14440473914146423
],
[
-2.6677167415618896,
-0.2751944959163666,
-1.194777011871338
],
[
-2.986870288848877,
-1.5939840078353882,
-0.061671994626522064
],
[
-3.387211799621582,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.464747428894043,
0,
0
],
[
0,
4.623935699462891,
0
],
[
0,
0,
3.068058490753174
]
]
] | [
{
"SMILES": "C[C@H]1CN2C[C@H]2[C@H]2O[C@@H]12",
"geom_id": 120477140,
"energy": -27.55283482,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.98808
}
] |
[
[
[
-1.7260531187057495,
-1.8987548351287842,
0.000008380799954466056
],
[
-0.7233777046203613,
-0.8129541873931885,
0.00003011029912158847
],
[
0.5405614376068115,
-1.0881401300430298,
0.0000367954999092035
],
[
1.4054533243179... | [
[
6,
6,
7,
6,
7,
7,
6,
8,
1,
9,
1,
1,
1
]
] | [
[
[
5.067328929901123,
0,
0
],
[
0,
5.357547760009766,
0
],
[
0,
0,
1.7470144033432007
]
]
] | [
{
"SMILES": "Cc1nc(F)n[nH]c1=O",
"geom_id": 122317736,
"energy": -28.1578368,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.749842405319214,
-0.06749376654624939,
0.5669328570365906
],
[
-3.767260789871216,
-0.053520143032073975,
0.18218116462230682
],
[
-1.9100325107574463,
-0.2735746502876282,
-0.5488423109054565
],
[
-0.5655766725540161,
... | [
[
6,
1,
8,
6,
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
7.007513046264648,
0,
0
],
[
0,
4.423006534576416,
0
],
[
0,
0,
3.6478915214538574
]
]
] | [
{
"SMILES": "CO[C@]12C[C@](C)(C1)[C@H]2O",
"geom_id": 122858812,
"energy": -29.17938037,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 9,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.29385
}
] |
[
[
[
-3.670684337615967,
-0.07056525349617004,
0.4699709117412567
],
[
-3.340352773666382,
0.8229918479919434,
0.9940811991691589
],
[
-3.799839496612549,
-0.8737292289733887,
1.1938453912734985
],
[
-2.64839768409729,
-0.4... | [
[
6,
1,
1,
6,
7,
6,
8,
7,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.196488380432129,
0,
0
],
[
0,
3.0097155570983887,
0
],
[
0,
0,
2.9143571853637695
]
]
] | [
{
"SMILES": "C#CCNC(=O)NCC",
"geom_id": 114385368,
"energy": -27.8085133,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.57804
}
] |
[
[
[
1.56173574924469,
1.9598339796066284,
0.06313783675432205
],
[
1.2278777360916138,
0.6097897291183472,
-0.008045979775488377
],
[
-0.02455366775393486,
0.04500243440270424,
0.003355821594595909
],
[
-1.3599640130996704,
... | [
[
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.413848876953125,
0,
0
],
[
0,
5.219136714935303,
0
],
[
0,
0,
2.5531373023986816
]
]
] | [
{
"SMILES": "Nc1ccoc1C1CC1",
"geom_id": 120790090,
"energy": -26.52778394,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 4,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.52947
}
] |
[
[
[
-0.022770779207348824,
-2.3395092487335205,
-0.06737598031759262
],
[
-0.4370502829551697,
-1.0362871885299683,
0.006514233537018299
],
[
-1.7347118854522705,
-0.6481178402900696,
0.02995063178241253
],
[
-2.1414787769317627... | [
[
7,
6,
6,
8,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.156408786773682,
0,
0
],
[
0,
5.250331878662109,
0
],
[
0,
0,
0.2977880835533142
]
]
] | [
{
"SMILES": "Nc1concc1=NO",
"geom_id": 120895117,
"energy": -27.89477408,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.98624
}
] |
[
[
[
-3.460268974304199,
-0.8902377486228943,
-0.01361262146383524
],
[
-3.1142375469207764,
-1.373948097229004,
0.7445411682128906
],
[
-2.9364113807678223,
0.41670653223991394,
-0.019136466085910797
],
[
-1.4866842031478882,
... | [
[
8,
1,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.8492937088012695,
0,
0
],
[
0,
2.953920364379883,
0
],
[
0,
0,
1.7793595790863037
]
]
] | [
{
"SMILES": "O=C(C#CCO)CO",
"geom_id": 123315063,
"energy": -25.86274722,
"charge": 0,
"totalconfs": 23,
"uniqueconfs": 13,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.49297
}
] |
[
[
[
2.6669864654541016,
-1.0119489431381226,
0.0000019383001017558854
],
[
1.4123209714889526,
-0.22824057936668396,
0.000024845499865477905
],
[
0.21682754158973694,
-0.7653089165687561,
-0.00006693640170851722
],
[
-0.63407123... | [
[
6,
6,
7,
7,
7,
6,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.88177490234375,
0,
0
],
[
0,
4.033102035522461,
0
],
[
0,
0,
1.7633635997772217
]
]
] | [
{
"SMILES": "Cc1cnn(C=O)n1",
"geom_id": 123604200,
"energy": -23.91596413,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.37697
}
] |
[
[
[
-1.5045936107635498,
-0.8165453672409058,
1.2967504262924194
],
[
-0.5958113670349121,
-1.2527953386306763,
1.7049081325531006
],
[
-1.6680099964141846,
0.15177224576473236,
1.7628281116485596
],
[
-2.3405909538269043,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
1,
1,
8,
6,
1,
1,
8,
1,
1
]
] | [
[
[
6.023603439331055,
0,
0
],
[
0,
4.290148735046387,
0
],
[
0,
0,
3.624309539794922
]
]
] | [
{
"SMILES": "CC(C)[C@H]1OC[C@@]12CO2",
"geom_id": 119968667,
"energy": -29.19868034,
"charge": 0,
"totalconfs": 28,
"uniqueconfs": 4,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.45402
}
] |
[
[
[
-0.0601603128015995,
-2.188345432281494,
0.00005292020068736747
],
[
0.00020751669944729656,
-0.738047182559967,
-0.000019322700609336607
],
[
-1.205234408378601,
-0.058977559208869934,
-0.000051595401600934565
],
[
-2.26975... | [
[
6,
7,
6,
8,
8,
7,
7,
6,
8,
1,
1,
1
]
] | [
[
[
4.5516510009765625,
0,
0
],
[
0,
4.500883102416992,
0
],
[
0,
0,
1.7717468738555908
]
]
] | [
{
"SMILES": "Cn1c(=O)nnoc1=O",
"geom_id": 120200911,
"energy": -28.87927452,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.4944345951080322,
1.0290297269821167,
-0.5579358339309692
],
[
1.2679047584533691,
0.33049842715263367,
-0.06452590972185135
],
[
0.7093840837478638,
0.44836458563804626,
1.3186477422714233
],
[
1.1044695377349854,
-... | [
[
6,
6,
6,
6,
1,
6,
7,
6,
8,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.745898246765137,
0,
0
],
[
0,
4.517851829528809,
0
],
[
0,
0,
4.173735618591309
]
]
] | [
{
"SMILES": "C[C@]12C[C@H]1[C@@H]1[C@H]2N1C=O",
"geom_id": 120492990,
"energy": -26.47696738,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.33587
}
] |
[
[
[
-3.121479034423828,
-0.8602650165557861,
-0.48925989866256714
],
[
-3.704362154006958,
-0.6196221113204956,
-1.375727653503418
],
[
-2.205106735229492,
0.18897004425525665,
-0.3138076663017273
],
[
-1.3726084232330322,
... | [
[
6,
1,
8,
6,
6,
6,
7,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.092691898345947,
0,
0
],
[
0,
4.215378761291504,
0
],
[
0,
0,
3.4191644191741943
]
]
] | [
{
"SMILES": "COCC[C@H]1N[C@H]1C=O",
"geom_id": 123366348,
"energy": -29.44897943,
"charge": 0,
"totalconfs": 122,
"uniqueconfs": 65,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.20251
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.