position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
2.5783748626708984,
0.00000217899992094317,
-0.8150268793106079
],
[
1.1974608898162842,
-0.000004975499905413017,
-0.657842218875885
],
[
0.7725606560707092,
0.000005323000095813768,
-1.6636333465576172
],
[
0.5977714657783... | [
[
8,
6,
1,
6,
7,
6,
8,
7,
1,
6,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.713521957397461,
0,
0
],
[
0,
4.0565080642700195,
0
],
[
0,
0,
3.893918037414551
]
]
] | [
{
"SMILES": "O=C1N[C@H]2C[C@@H](N1)[C@@H]2O",
"geom_id": 121640416,
"energy": -28.77467954,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.4565
}
] |
[
[
[
1.2662731409072876,
1.473433017730713,
0.18574276566505432
],
[
1.7252755165100098,
0.053512316197156906,
0.03893925994634628
],
[
2.8743929862976074,
-0.27660879492759705,
-0.09151839464902878
],
[
0.6134151220321655,
... | [
[
6,
6,
8,
6,
1,
1,
8,
6,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.325891017913818,
0,
0
],
[
0,
4.053487777709961,
0
],
[
0,
0,
2.911237955093384
]
]
] | [
{
"SMILES": "CC(=O)COC(N)=O",
"geom_id": 120363346,
"energy": -27.26424469,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 4,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.73571
}
] |
[
[
[
-2.632241725921631,
-0.24568945169448853,
0.3584872782230377
],
[
-2.5648646354675293,
-0.40538111329078674,
1.3064831495285034
],
[
-1.6651188135147095,
-1.034118890762329,
-0.3138769865036011
],
[
-0.25403857231140137,
... | [
[
8,
1,
6,
6,
7,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.350598335266113,
0,
0
],
[
0,
4.290015697479248,
0
],
[
0,
0,
2.682793140411377
]
]
] | [
{
"SMILES": "OCc1ncncc1O",
"geom_id": 121667356,
"energy": -27.73142738,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 5,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.72518
}
] |
[
[
[
-2.685901165008545,
-0.48248445987701416,
-0.3163036108016968
],
[
-1.2967031002044678,
0.01883510872721672,
-0.12243250012397766
],
[
-0.9067301750183105,
1.2598183155059814,
0.15809957683086395
],
[
0.586236834526062,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.711520195007324,
0,
0
],
[
0,
4.006094455718994,
0
],
[
0,
0,
3.5062501430511475
]
]
] | [
{
"SMILES": "CC1=CC[C@@]2(O)C[C@@H]12",
"geom_id": 114431411,
"energy": -24.11579417,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.46995
}
] |
[
[
[
2.960984945297241,
0.02510867267847061,
-0.0000016277999748126604
],
[
1.6174699068069458,
-0.05001263692975044,
5.501000259755529e-7
],
[
0.8612205982208252,
1.045863151550293,
6.820000066909415e-7
],
[
-0.38557708263397217... | [
[
8,
6,
7,
7,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.842188835144043,
0,
0
],
[
0,
4.069054126739502,
0
],
[
0,
0,
1.7718037366867065
]
]
] | [
{
"SMILES": "Oc1cc2n(n1)CC=C2",
"geom_id": 120014702,
"energy": -25.79985731,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.9636740684509277,
-0.007906684651970863,
-0.5054911971092224
],
[
-3.660888910293579,
0.6624231338500977,
-0.5220488905906677
],
[
-1.90107262134552,
0.6287826299667358,
0.14320440590381622
],
[
-0.8538476824760437,
... | [
[
8,
1,
7,
6,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
8,
6,
1,
1
]
] | [
[
[
6.734805583953857,
0,
0
],
[
0,
3.547680377960205,
0
],
[
0,
0,
3.6780991554260254
]
]
] | [
{
"SMILES": "ON=C1C[C@H]2CCO[C@@H]12",
"geom_id": 120479344,
"energy": -28.42522126,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 4,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.9437
}
] |
[
[
[
-1.6262699365615845,
-1.6529443264007568,
-0.5094326138496399
],
[
-2.5139291286468506,
-1.554880976676941,
0.11108380556106567
],
[
-1.7880797386169434,
-1.1038779020309448,
-1.4356387853622437
],
[
-1.4861247539520264,
... | [
[
6,
1,
1,
1,
6,
6,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.498952865600586,
0,
0
],
[
0,
4.563216209411621,
0
],
[
0,
0,
3.2750329971313477
]
]
] | [
{
"SMILES": "C[C@@H](CC=O)C(=O)C#N",
"geom_id": 122696944,
"energy": -27.3821464,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 27,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.19183
}
] |
[
[
[
0.33793365955352783,
2.174095869064331,
-0.23061420023441315
],
[
0.8889404535293579,
0.810486376285553,
-0.5834082365036011
],
[
1.1468734741210938,
0.7637823224067688,
-1.6439987421035767
],
[
1.91143798828125,
0.052... | [
[
6,
6,
1,
6,
1,
6,
1,
1,
6,
6,
6,
6,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.846414566040039,
0,
0
],
[
0,
5.090774059295654,
0
],
[
0,
0,
3.558852195739746
]
]
] | [
{
"SMILES": "C#CC[C@@]12C[C@@H](O1)[C@@H]2C",
"geom_id": 120526642,
"energy": -26.14481424,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.68826
}
] |
[
[
[
-2.5797317028045654,
-0.09615602344274521,
0.8666151165962219
],
[
-1.7777870893478394,
0.19338944554328918,
-0.23274528980255127
],
[
-0.5209413170814514,
-0.6315943598747253,
-0.4995051622390747
],
[
-0.23247350752353668,
... | [
[
8,
6,
6,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
5.1560750007629395,
0,
0
],
[
0,
4.076403617858887,
0
],
[
0,
0,
3.745378255844116
]
]
] | [
{
"SMILES": "O=C1[C@@H](O)C[C@H]1[C@H]1CN1",
"geom_id": 123381493,
"energy": -28.42530833,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 9,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.47066
}
] |
[
[
[
-2.108353614807129,
-0.4645906686782837,
-0.7515493631362915
],
[
-1.180307149887085,
0.40948486328125,
0.026264814659953117
],
[
-1.285191535949707,
1.6046921014785767,
0.12805606424808502
],
[
-0.010976249352097511,
... | [
[
6,
6,
8,
6,
8,
1,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.415604591369629,
0,
0
],
[
0,
4.211870193481445,
0
],
[
0,
0,
3.303039312362671
]
]
] | [
{
"SMILES": "CC(=O)C(O)C(C)=O",
"geom_id": 120686359,
"energy": -26.95957238,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 3,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.99056
}
] |
[
[
[
3.1822054386138916,
0.012635410763323307,
-0.3013700842857361
],
[
1.7915029525756836,
0.2552304267883301,
0.2050255537033081
],
[
1.3066014051437378,
1.3352829217910767,
0.38873857259750366
],
[
0.9926062822341919,
-1... | [
[
6,
6,
8,
6,
1,
1,
8,
6,
8,
6,
7,
1,
1,
1
]
] | [
[
[
7.25262451171875,
0,
0
],
[
0,
3.030942440032959,
0
],
[
0,
0,
2.8072609901428223
]
]
] | [
{
"SMILES": "CC(=O)COC(=O)C#N",
"geom_id": 120865503,
"energy": -28.30792286,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.53848
}
] |
[
[
[
-2.543839454650879,
-0.5689042806625366,
-0.30763867497444153
],
[
-1.4427223205566406,
0.3773867189884186,
0.049717798829078674
],
[
-1.1532330513000488,
1.3406932353973389,
-0.623045802116394
],
[
-0.6552367806434631,
... | [
[
6,
6,
8,
6,
1,
6,
1,
6,
8,
1,
1,
6,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.964058876037598,
0,
0
],
[
0,
3.2763772010803223,
0
],
[
0,
0,
3.7775278091430664
]
]
] | [
{
"SMILES": "CC(=O)C[C@H]1OC[C@H]1O",
"geom_id": 121069552,
"energy": -30.11527638,
"charge": 0,
"totalconfs": 36,
"uniqueconfs": 14,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.97638
}
] |
[
[
[
-1.9863159656524658,
-1.8292429447174072,
-0.29910996556282043
],
[
-1.1880578994750977,
-2.5766842365264893,
-0.2860829532146454
],
[
-2.5816640853881836,
-1.9246513843536377,
0.6163972020149231
],
[
-1.4610910415649414,
... | [
[
6,
1,
1,
8,
6,
8,
6,
7,
1,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.484620094299316,
0,
0
],
[
0,
5.788562297821045,
0
],
[
0,
0,
3.1057705879211426
]
]
] | [
{
"SMILES": "CO[C@H]1O[C]([NH])C[C@H]1C",
"geom_id": 121186939,
"energy": -29.51818853,
"charge": 0,
"totalconfs": 34,
"uniqueconfs": 4,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.90615
}
] |
[
[
[
-2.892101287841797,
-0.8763552308082581,
-0.0000040201998672273476
],
[
-3.3790102005004883,
-1.8486754894256592,
-0.00007613570051034912
],
[
-3.1740314960479736,
-0.3058320879936218,
-0.8874443173408508
],
[
-3.17405200004... | [
[
6,
1,
1,
1,
8,
6,
7,
8,
7,
6,
8,
6,
1,
1,
1
]
] | [
[
[
6.758020401000977,
0,
0
],
[
0,
3.7879562377929688,
0
],
[
0,
0,
1.7749757766723633
]
]
] | [
{
"SMILES": "COc1nonc1OC",
"geom_id": 121512042,
"energy": -29.59901537,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.99546
}
] |
[
[
[
2.6434743404388428,
0.9763389825820923,
0.543990969657898
],
[
1.768646001815796,
1.3439412117004395,
0.33129072189331055
],
[
2.776909112930298,
-0.23641327023506165,
-0.1434755027294159
],
[
1.7175252437591553,
-1.28... | [
[
8,
1,
6,
6,
6,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.567261695861816,
0,
0
],
[
0,
3.6330175399780273,
0
],
[
0,
0,
2.9371418952941895
]
]
] | [
{
"SMILES": "OCCC[C@@H](O)C1CC1",
"geom_id": 121238419,
"energy": -30.23259675,
"charge": 0,
"totalconfs": 315,
"uniqueconfs": 313,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.25899
}
] |
[
[
[
-1.3095543384552002,
-1.717656135559082,
0.4294579029083252
],
[
-0.46872085332870483,
-1.9813334941864014,
0.024155110120773315
],
[
-1.6839163303375244,
-0.4879339933395386,
-0.11542949080467224
],
[
-2.0218076705932617,
... | [
[
8,
1,
6,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
8,
1,
1
]
] | [
[
[
5.343435764312744,
0,
0
],
[
0,
4.113478660583496,
0
],
[
0,
0,
4.199237823486328
]
]
] | [
{
"SMILES": "OC[C@@]1(O)C=C[C@H]2O[C@H]21",
"geom_id": 121605141,
"energy": -29.06761872,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 15,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.3587
}
] |
[
[
[
2.3475182056427,
0.5140715837478638,
0.7117317318916321
],
[
1.454093098640442,
0.043485842645168304,
0.06553706526756287
],
[
1.0079299211502075,
-1.2259451150894165,
-0.09806114435195923
],
[
1.2381151914596558,
-2.0... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.1470794677734375,
0,
0
],
[
0,
4.268424034118652,
0
],
[
0,
0,
3.768537759780884
]
]
] | [
{
"SMILES": "O=C1N[C@H]2[C@H]3C[C@H]3C[C@@H]12",
"geom_id": 121546196,
"energy": -26.55305819,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.6648191213607788,
-1.6404844522476196,
0.25261828303337097
],
[
-2.106555461883545,
-1.1993016004562378,
-0.48396122455596924
],
[
-0.38064929842948914,
-1.0964940786361694,
0.4171592891216278
],
[
0.4819604456424713,
... | [
[
8,
1,
6,
6,
6,
7,
1,
6,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.59173583984375,
0,
0
],
[
0,
4.223184108734131,
0
],
[
0,
0,
3.5266611576080322
]
]
] | [
{
"SMILES": "N#C[C@@H]1CNCC[C@@H]1O",
"geom_id": 120971674,
"energy": -27.82497246,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 12,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.91234
}
] |
[
[
[
-2.6503994464874268,
-1.1527084112167358,
0.24791960418224335
],
[
-1.3607752323150635,
-1.6671444177627563,
0.024672741070389748
],
[
-0.4997127652168274,
-0.8050828576087952,
-0.6754025220870972
],
[
0.032760247588157654,
... | [
[
6,
8,
6,
6,
6,
6,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.924919128417969,
0,
0
],
[
0,
5.209361553192139,
0
],
[
0,
0,
2.9780094623565674
]
]
] | [
{
"SMILES": "C#CC(COC)COC",
"geom_id": 121305599,
"energy": -29.1495238,
"charge": 0,
"totalconfs": 398,
"uniqueconfs": 48,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.30776
}
] |
[
[
[
2.8142166137695312,
0.7108439207077026,
-0.00015915710537228733
],
[
1.3723665475845337,
0.6439781785011292,
0.000015993100532796234
],
[
0.659966230392456,
-0.305202454328537,
-0.9123989939689636
],
[
0.7200095057487488,
... | [
[
6,
7,
6,
1,
6,
1,
1,
6,
1,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.951071739196777,
0,
0
],
[
0,
4.149832725524902,
0
],
[
0,
0,
3.9846913814544678
]
]
] | [
{
"SMILES": "CN1[C@H]2C[C@@H]1C21COC1",
"geom_id": 121299502,
"energy": -27.48141091,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.518
}
] |
[
[
[
-2.4230337142944336,
-0.6639369130134583,
-0.8372620940208435
],
[
-1.9516676664352417,
-0.4213846027851105,
-1.6429163217544556
],
[
-2.0452044010162354,
0.21287617087364197,
0.1950094997882843
],
[
-0.5466788411140442,
... | [
[
8,
1,
6,
6,
6,
6,
1,
1,
1,
8,
6,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.561618804931641,
0,
0
],
[
0,
4.212331771850586,
0
],
[
0,
0,
3.5051255226135254
]
]
] | [
{
"SMILES": "OC[C@@]12CN=CO[C@@H]1C2",
"geom_id": 122243968,
"energy": -28.46408667,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 9,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.36753
}
] |
[
[
[
-2.69701886177063,
-0.1119990274310112,
-0.10010994225740433
],
[
-3.0236566066741943,
-0.03069641813635826,
0.9340991377830505
],
[
-2.5076138973236084,
0.8890866637229919,
-0.479765921831131
],
[
-3.4996657371520996,
... | [
[
6,
1,
1,
1,
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.154583930969238,
0,
0
],
[
0,
4.043682098388672,
0
],
[
0,
0,
3.16422700881958
]
]
] | [
{
"SMILES": "CC[C@@H]1C(=O)[C@@H]2CN21",
"geom_id": 123307897,
"energy": -24.36453258,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49665
}
] |
[
[
[
-2.847374200820923,
-0.6160198450088501,
-0.1109200119972229
],
[
-2.6149542331695557,
-1.1136327981948853,
0.6815524101257324
],
[
-2.0877723693847656,
0.570781409740448,
-0.14290089905261993
],
[
-0.618649959564209,
... | [
[
8,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
8,
1,
1
]
] | [
[
[
5.15463924407959,
0,
0
],
[
0,
4.262008190155029,
0
],
[
0,
0,
4.0593719482421875
]
]
] | [
{
"SMILES": "OC[C@@]12[C@H]3[C@@H]4O[C@@H]([C@@H]41)[C@H]32",
"geom_id": 120016986,
"energy": -27.09286661,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 5,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.50337
}
] |
[
[
[
-0.0038889411371201277,
-2.1346397399902344,
-0.4874642491340637
],
[
-0.03356253355741501,
-0.9714879393577576,
0.49532899260520935
],
[
1.284019947052002,
-0.37244489789009094,
0.7104414105415344
],
[
1.974928379058838,
... | [
[
6,
6,
7,
6,
6,
6,
6,
7,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.018982887268066,
0,
0
],
[
0,
5.201577186584473,
0
],
[
0,
0,
3.2136831283569336
]
]
] | [
{
"SMILES": "C[C@H]1N2C[C@H]2[C@H]2N[C@]21C",
"geom_id": 121413237,
"energy": -26.9146201,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.2005876302719116,
-1.7742230892181396,
-0.3451310396194458
],
[
0.9241613745689392,
-1.7509105205535889,
-1.3974573612213135
],
[
0.7392069697380066,
-2.645782709121704,
0.1130015179514885
],
[
2.281641960144043,
-1.... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
8,
1,
1,
6,
6,
7,
1,
1
]
] | [
[
[
7.855976581573486,
0,
0
],
[
0,
4.307677745819092,
0
],
[
0,
0,
2.81899356842041
]
]
] | [
{
"SMILES": "C[C@H](C#CC=O)CC#N",
"geom_id": 122281090,
"energy": -25.41880048,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.28879
}
] |
[
[
[
-2.096238136291504,
-1.130941390991211,
1.0907909870147705
],
[
-1.3719514608383179,
-0.6226601004600525,
1.7238022089004517
],
[
-1.7993721961975098,
-2.1699905395507812,
0.9732412695884705
],
[
-2.1904103755950928,
-... | [
[
6,
1,
1,
6,
1,
6,
6,
8,
7,
6,
7,
1,
1,
1,
1,
1,
8,
1,
1
]
] | [
[
[
7.58296537399292,
0,
0
],
[
0,
3.559803009033203,
0
],
[
0,
0,
3.6865296363830566
]
]
] | [
{
"SMILES": "C[C@@H](O)CC(=O)NC=N",
"geom_id": 121994971,
"energy": -29.77429161,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 22,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.16544
}
] |
[
[
[
2.3493809700012207,
1.0037546157836914,
0.5303422808647156
],
[
2.1258811950683594,
-0.4827241897583008,
0.28457319736480713
],
[
1.0748958587646484,
-0.7268508672714233,
-0.8025500178337097
],
[
-0.21978303790092468,
... | [
[
6,
6,
6,
7,
7,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.9611310958862305,
0,
0
],
[
0,
3.2869131565093994,
0
],
[
0,
0,
3.031646251678467
]
]
] | [
{
"SMILES": "CCCn1ncnn1",
"geom_id": 122534923,
"energy": -24.30897259,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 3,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.42192
}
] |
[
[
[
-2.374552011489868,
-1.1136579513549805,
-0.7687275409698486
],
[
-1.8238219022750854,
-0.47741448879241943,
0.08201924711465836
],
[
-1.1074390411376953,
0.33654871582984924,
1.0420184135437012
],
[
-0.4518534541130066,
... | [
[
6,
6,
6,
6,
7,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.297497272491455,
0,
0
],
[
0,
4.0063982009887695,
0
],
[
0,
0,
3.2863051891326904
]
]
] | [
{
"SMILES": "C#CCCNCC#N",
"geom_id": 119783041,
"energy": -22.64643213,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 31,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.29474
}
] |
[
[
[
-2.358285427093506,
-0.5562987327575684,
-0.03441189229488373
],
[
-1.7991048097610474,
-1.3370274305343628,
-0.14675886929035187
],
[
-1.574248194694519,
0.45387032628059387,
0.5384944081306458
],
[
-0.44167494773864746,
... | [
[
8,
1,
6,
6,
1,
6,
1,
6,
1,
6,
1,
1,
8,
8,
1,
1
]
] | [
[
[
4.870484352111816,
0,
0
],
[
0,
2.9892826080322266,
0
],
[
0,
0,
3.747066020965576
]
]
] | [
{
"SMILES": "OC[C@H]1O[C@H]2CO[C@H]21",
"geom_id": 120633751,
"energy": -26.92261838,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.49454
}
] |
[
[
[
1.384002923965454,
1.8046296834945679,
0.39684736728668213
],
[
1.2028166055679321,
2.5308473110198975,
1.1860955953598022
],
[
2.4602973461151123,
1.7240561246871948,
0.21523208916187286
],
[
0.8845568299293518,
2.135... | [
[
6,
1,
1,
1,
8,
6,
6,
8,
1,
1,
6,
6,
8,
1,
1,
6,
1,
1,
1
]
] | [
[
[
4.593580722808838,
0,
0
],
[
0,
4.9629011154174805,
0
],
[
0,
0,
3.326788902282715
]
]
] | [
{
"SMILES": "CO[C@@]1(C)[C@@H](O)[C@H]1C=O",
"geom_id": 121759319,
"energy": -30.09618966,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 6,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.68575
}
] |
[
[
[
-0.000002122699925166671,
1.8430776596069336,
0.000008216699825425167
],
[
0.000005607999810308684,
0.6349766254425049,
-0.000018243199519929476
],
[
1.0724666118621826,
-0.13148213922977448,
0.40353256464004517
],
[
2.44253... | [
[
8,
6,
7,
6,
6,
1,
1,
1,
1,
7,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.303594589233398,
0,
0
],
[
0,
3.9422900676727295,
0
],
[
0,
0,
2.6506154537200928
]
]
] | [
{
"SMILES": "O=C(N1CC1)N1CC1",
"geom_id": 120490104,
"energy": -24.66323927,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 2,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.97388
}
] |
[
[
[
-0.5686343908309937,
-1.323375940322876,
0.6380814909934998
],
[
-1.146397590637207,
0.0007637531962245703,
0.8603309392929077
],
[
-0.027647031471133232,
0.9471283555030823,
0.935290515422821
],
[
-0.10434789955615997,
... | [
[
6,
7,
6,
1,
6,
6,
8,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.629889965057373,
0,
0
],
[
0,
4.344772815704346,
0
],
[
0,
0,
4.036673069000244
]
]
] | [
{
"SMILES": "C1[C@@H]2O[C@H]3[C@H]4[C@@H]2CN1[C@@H]34",
"geom_id": 120295364,
"energy": -26.54749239,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.2296366691589355,
1.8567399978637695,
-0.24342913925647736
],
[
0.5970258712768555,
0.5341383814811707,
0.14448952674865723
],
[
-0.7813808917999268,
0.6716403365135193,
0.8063792586326599
],
[
-0.8675644993782043,
1... | [
[
6,
6,
6,
1,
6,
1,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.360081672668457,
0,
0
],
[
0,
4.942011833190918,
0
],
[
0,
0,
3.7615795135498047
]
]
] | [
{
"SMILES": "C[C@]12CC[C@H]1[C@H]1C[C@@H]2C1",
"geom_id": 120779006,
"energy": -26.38976095,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.2507569789886475,
-1.4884907007217407,
-0.5678347945213318
],
[
-2.820042133331299,
-0.7248556017875671,
-1.0940747261047363
],
[
-2.929079532623291,
-2.2913858890533447,
-0.2885827124118805
],
[
-1.5043429136276245,
... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
7,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.628849029541016,
0,
0
],
[
0,
5.733781337738037,
0
],
[
0,
0,
2.943161964416504
]
]
] | [
{
"SMILES": "CCc1nc[nH]c1CC",
"geom_id": 120897076,
"energy": -26.96898093,
"charge": 0,
"totalconfs": 41,
"uniqueconfs": 4,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.51207
}
] |
[
[
[
-1.9266295433044434,
-0.13600096106529236,
-6.08999982887326e-7
],
[
-2.5915186405181885,
0.717285692691803,
0.0000023937000150908716
],
[
-2.4357683658599854,
-1.0899735689163208,
0.000012356799743429292
],
[
-0.71828478574... | [
[
6,
1,
1,
6,
6,
1,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1
]
] | [
[
[
4.811713218688965,
0,
0
],
[
0,
4.080021858215332,
0
],
[
0,
0,
2.904592514038086
]
]
] | [
{
"SMILES": "[CH]1[C]2C[C]3[CH][C@@H]1N1[C@@H]2[C@@H]31",
"geom_id": 120596750,
"energy": -23.47466118,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.3206618130207062,
2.374591112136841,
-0.054398272186517715
],
[
0.6574904918670654,
1.3856688737869263,
0.5275008678436279
],
[
0.2787371873855591,
-0.018990663811564445,
0.08555280417203903
],
[
1.480042576789856,
-... | [
[
8,
6,
6,
6,
7,
7,
6,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.058969497680664,
0,
0
],
[
0,
4.063114166259766,
0
],
[
0,
0,
3.860793113708496
]
]
] | [
{
"SMILES": "N#C[C@]1(C=O)C[N][CH]N1",
"geom_id": 119773231,
"energy": -26.01269384,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.90886
}
] |
[
[
[
-2.9162888526916504,
-0.19965335726737976,
-0.12180779874324799
],
[
-2.829209327697754,
-1.1828017234802246,
-0.5886474847793579
],
[
-3.0608599185943604,
-0.33162641525268555,
0.9523564577102661
],
[
-3.7430930137634277,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
6.26188850402832,
0,
0
],
[
0,
3.4393463134765625,
0
],
[
0,
0,
2.9446280002593994
]
]
] | [
{
"SMILES": "COC(=O)[C@H]1C[C@H]1O",
"geom_id": 122849785,
"energy": -26.96981962,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.97632
}
] |
[
[
[
-2.0286459922790527,
-2.007565498352051,
-0.6703473925590515
],
[
-1.7596811056137085,
-1.8825602531433105,
-1.7170932292938232
],
[
-2.0753531455993652,
-0.6569701433181763,
0.03394371271133423
],
[
-2.3716087341308594,
... | [
[
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.916656494140625,
0,
0
],
[
0,
6.113248348236084,
0
],
[
0,
0,
3.223203182220459
]
]
] | [
{
"SMILES": "CCC(CC)OC=NC",
"geom_id": 119813992,
"energy": -29.62493956,
"charge": 0,
"totalconfs": 474,
"uniqueconfs": 40,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.23465
}
] |
[
[
[
-2.8824708461761475,
0.28963395953178406,
0.7561545968055725
],
[
-2.762453079223633,
-0.459928035736084,
1.5342199802398682
],
[
-3.9446146488189697,
0.4300147593021393,
0.5685165524482727
],
[
-2.464094638824463,
1.2... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
7,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.312871932983398,
0,
0
],
[
0,
3.9865331649780273,
0
],
[
0,
0,
2.843306541442871
]
]
] | [
{
"SMILES": "CCc1nnn(C)c1N",
"geom_id": 120973293,
"energy": -27.48105878,
"charge": 0,
"totalconfs": 41,
"uniqueconfs": 5,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.96178
}
] |
[
[
[
1.675144910812378,
1.3188096284866333,
0.2570062577724457
],
[
1.3634655475616455,
0.15242329239845276,
-0.45898211002349854
],
[
1.3437399864196777,
-1.0773426294326782,
0.4243493378162384
],
[
0.18892739713191986,
-1... | [
[
8,
6,
6,
6,
6,
1,
6,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.0614519119262695,
0,
0
],
[
0,
4.5864715576171875,
0
],
[
0,
0,
3.6999847888946533
]
]
] | [
{
"SMILES": "O[C@H]1C=C[C@@H]2[C@H]1[C@@H]1N[C@@H]12",
"geom_id": 120184968,
"energy": -26.48708433,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.7868399620056152,
1.638405680656433,
0.00031217868672683835
],
[
2.107783794403076,
1.087883472442627,
-0.8892821073532104
],
[
0.39369574189186096,
1.8475821018218994,
-0.00025591839221306145
],
[
-0.3938301205635071,
... | [
[
6,
1,
8,
6,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.532808303833008,
0,
0
],
[
0,
4.946623802185059,
0
],
[
0,
0,
1.7797701358795166
]
]
] | [
{
"SMILES": "COc1cc[nH]c1C#N",
"geom_id": 120819283,
"energy": -25.77255273,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.90121
}
] |
[
[
[
-1.7382203340530396,
-1.4731101989746094,
-0.009455211460590363
],
[
-0.9812898635864258,
-1.9315404891967773,
0.3854592442512512
],
[
-1.3477787971496582,
-0.18407219648361206,
-0.36903366446495056
],
[
0.06670542061328888,... | [
[
8,
1,
6,
6,
6,
7,
1,
8,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
4.301263809204102,
0,
0
],
[
0,
4.557013511657715,
0
],
[
0,
0,
3.6629042625427246
]
]
] | [
{
"SMILES": "[NH][C]1O[C@@H]2CC[C@H](O)[C@H]12",
"geom_id": 120783832,
"energy": -28.47800825,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.9974
}
] |
[
[
[
-2.2142605781555176,
-0.5956088304519653,
-0.005526634398847818
],
[
-1.272391676902771,
0.3736041784286499,
-0.37351736426353455
],
[
-0.7661226391792297,
1.183423399925232,
0.8026966452598572
],
[
0.5304622054100037,
... | [
[
8,
6,
6,
6,
1,
6,
6,
8,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
4.723304748535156,
0,
0
],
[
0,
3.653196096420288,
0
],
[
0,
0,
3.8742361068725586
]
]
] | [
{
"SMILES": "O=C1[C@@H]2C=C[C@H](O)[C@H]1O2",
"geom_id": 120242477,
"energy": -28.0311318,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.97167
}
] |
[
[
[
-3.224229097366333,
-0.18621312081813812,
0.13542206585407257
],
[
-2.086496114730835,
-0.04881381243467331,
0.08915576338768005
],
[
-0.6910157799720764,
0.11703614145517349,
0.0390281081199646
],
[
0.24493937194347382,
... | [
[
7,
6,
6,
6,
6,
8,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.211215496063232,
0,
0
],
[
0,
4.235834121704102,
0
],
[
0,
0,
3.922564744949341
]
]
] | [
{
"SMILES": "N#C[C@@]12C[C@H]3CO[C@@H]1[C@H]32",
"geom_id": 120851396,
"energy": -25.46755937,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.9879206418991089,
1.4974300861358643,
-0.09566909819841385
],
[
1.856772780418396,
0.3070381283760071,
0.8469799757003784
],
[
1.762558937072754,
-1.0313867330551147,
0.11305519193410873
],
[
0.5185830593109131,
-1.1... | [
[
6,
6,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.940890312194824,
0,
0
],
[
0,
4.541151523590088,
0
],
[
0,
0,
3.040740966796875
]
]
] | [
{
"SMILES": "CCCCNC(N)=O",
"geom_id": 114467716,
"energy": -26.76125098,
"charge": 0,
"totalconfs": 116,
"uniqueconfs": 38,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.2422
}
] |
[
[
[
-0.7866355776786804,
-1.7929190397262573,
0.4881332516670227
],
[
-1.0443508625030518,
-2.3467884063720703,
-0.4128451645374298
],
[
-0.6241180300712585,
-0.3103885352611542,
0.17228059470653534
],
[
-1.904800295829773,
... | [
[
6,
1,
6,
6,
7,
6,
1,
6,
1,
1,
8,
6,
1,
6,
1,
1,
1,
1
]
] | [
[
[
5.273672103881836,
0,
0
],
[
0,
4.452733993530273,
0
],
[
0,
0,
3.887618064880371
]
]
] | [
{
"SMILES": "C[C@@]1(C#N)C[C@H]2OC[C@H]21",
"geom_id": 121645576,
"energy": -26.48958292,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.332310676574707,
-0.16848374903202057,
0.9969302415847778
],
[
-1.6840465068817139,
0.5020572543144226,
1.2612407207489014
],
[
-2.3382530212402344,
-0.22066828608512878,
-0.40350043773651123
],
[
-0.9298070669174194,
... | [
[
8,
1,
6,
6,
1,
6,
1,
1,
6,
6,
7,
7,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.25187873840332,
0,
0
],
[
0,
3.9249143600463867,
0
],
[
0,
0,
3.7650129795074463
]
]
] | [
{
"SMILES": "N#C[C@@H]1C[C@@H](CO)CN1",
"geom_id": 119800394,
"energy": -27.81490477,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 37,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.68231
}
] |
[
[
[
-2.6514852046966553,
-0.24468012154102325,
0.39503082633018494
],
[
-2.5155842304229736,
-0.38771411776542664,
1.3385190963745117
],
[
-1.7077516317367554,
-1.0161159038543701,
-0.33037886023521423
],
[
-0.2818891406059265,
... | [
[
8,
1,
6,
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.547127723693848,
0,
0
],
[
0,
4.737252235412598,
0
],
[
0,
0,
2.720841646194458
]
]
] | [
{
"SMILES": "OCc1ccncc1O",
"geom_id": 114444920,
"energy": -27.4554958,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 8,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.79307
}
] |
[
[
[
-0.5783326029777527,
-1.7697330713272095,
0.0001626170997042209
],
[
0.44797322154045105,
-2.12797212600708,
0.0002826252894010395
],
[
-1.0898925065994263,
-2.1503446102142334,
0.8822482824325562
],
[
-1.0897465944290161,
... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
6,
6,
6,
6,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.3279900550842285,
0,
0
],
[
0,
3.3939456939697266,
0
],
[
0,
0,
4.101905345916748
]
]
] | [
{
"SMILES": "C#C[C@@]1(C)C[C@@H]2O[C@@H]2C1",
"geom_id": 119772508,
"energy": -26.21531214,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.92559
}
] |
[
[
[
-2.1265907287597656,
-1.7424262762069702,
0.2099131941795349
],
[
-2.9718544483184814,
-2.1123383045196533,
0.7848640084266663
],
[
-2.107323408126831,
-0.21839697659015656,
0.2059963345527649
],
[
-0.9223090410232544,
... | [
[
6,
1,
6,
6,
6,
6,
8,
1,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.52025032043457,
0,
0
],
[
0,
4.526383876800537,
0
],
[
0,
0,
3.557621479034424
]
]
] | [
{
"SMILES": "CC[C@H]1C[C@H]2C[C@@]12C=O",
"geom_id": 123096892,
"energy": -27.26275886,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30421
}
] |
[
[
[
-2.282175064086914,
-0.005340067204087973,
-0.49646031856536865
],
[
-1.2147817611694336,
0.12859594821929932,
0.05865956097841263
],
[
-0.49444419145584106,
1.4150938987731934,
0.07526768743991852
],
[
0.8249829411506653,
... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.060000419616699,
0,
0
],
[
0,
4.945115089416504,
0
],
[
0,
0,
3.3643293380737305
]
]
] | [
{
"SMILES": "O=C1C=CCCCC1",
"geom_id": 122847808,
"energy": -24.12430485,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 4,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.63121
}
] |
[
[
[
-0.14597852528095245,
-0.06544888764619827,
-1.4493975639343262
],
[
0.6764733195304871,
-0.10680760443210602,
-2.1598122119903564
],
[
-1.0939558744430542,
-0.016819046810269356,
-1.981439471244812
],
[
-0.12144463509321213... | [
[
6,
1,
1,
6,
6,
6,
1,
8,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
4.91552209854126,
0,
0
],
[
0,
4.27499532699585,
0
],
[
0,
0,
3.9185731410980225
]
]
] | [
{
"SMILES": "C1C[C@@H]2C[C@H](O1)[C@H]1O[C@@H]21",
"geom_id": 123797309,
"energy": -28.21141569,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99586
}
] |
[
[
[
-3.1671388149261475,
-0.9914974570274353,
0.07396934926509857
],
[
-2.19523549079895,
0.1808634102344513,
0.0515127070248127
],
[
-0.8058332800865173,
-0.2437732219696045,
-0.41805019974708557
],
[
-0.8590261936187744,
... | [
[
6,
6,
6,
1,
1,
6,
8,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.134917736053467,
0,
0
],
[
0,
3.9993197917938232,
0
],
[
0,
0,
3.4640371799468994
]
]
] | [
{
"SMILES": "C#CC[C@H](O)CCC",
"geom_id": 120807544,
"energy": -25.10344951,
"charge": 0,
"totalconfs": 210,
"uniqueconfs": 98,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.22183
}
] |
[
[
[
-0.24898386001586914,
-2.2010719776153564,
0.3037538528442383
],
[
-0.3387763202190399,
-0.8868571519851685,
-0.45484381914138794
],
[
0.08485916256904602,
-1.0363712310791016,
-1.4570692777633667
],
[
0.28936782479286194,
... | [
[
6,
6,
1,
6,
6,
8,
1,
1,
1,
6,
1,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
5.164740562438965,
0,
0
],
[
0,
5.396801471710205,
0
],
[
0,
0,
3.6633081436157227
]
]
] | [
{
"SMILES": "C[C@H]1O[C@H]2C[C@]1(CO)C2",
"geom_id": 120649872,
"energy": -29.21464465,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.28926
}
] |
[
[
[
-1.863773226737976,
-1.8634145259857178,
0.30965644121170044
],
[
-2.0113251209259033,
-0.36059272289276123,
0.50253826379776
],
[
-1.7326116561889648,
-0.08683591336011887,
1.522111177444458
],
[
-1.1280971765518188,
... | [
[
6,
6,
1,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.215648651123047,
0,
0
],
[
0,
4.542654991149902,
0
],
[
0,
0,
3.23569393157959
]
]
] | [
{
"SMILES": "CC[C@@H](O)c1ncc[nH]1",
"geom_id": 122249429,
"energy": -27.8629197,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 15,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.27772
}
] |
[
[
[
-2.576927661895752,
-0.08023372292518616,
0.8058907389640808
],
[
-1.3146158456802368,
-0.7695105671882629,
0.36351174116134644
],
[
-1.038869023323059,
-0.8591927289962769,
-1.0303187370300293
],
[
-0.5631278157234192,
... | [
[
6,
6,
7,
1,
6,
6,
8,
1,
6,
8,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.359149932861328,
0,
0
],
[
0,
4.080619812011719,
0
],
[
0,
0,
3.0120091438293457
]
]
] | [
{
"SMILES": "C[C@H]1N[C@]1(C=O)C(N)=O",
"geom_id": 120934572,
"energy": -28.72437186,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.381951332092285,
-0.15384265780448914,
-0.15872463583946228
],
[
-2.0254406929016113,
-0.06874741613864899,
0.19702918827533722
],
[
-1.3080198764801025,
0.8753871321678162,
-0.5732729434967041
],
[
0.14156071841716766,
... | [
[
6,
8,
6,
6,
6,
1,
1,
6,
6,
8,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.939039707183838,
0,
0
],
[
0,
3.485808849334717,
0
],
[
0,
0,
3.5650014877319336
]
]
] | [
{
"SMILES": "COC[C@H]1C[C@]1(O)C=O",
"geom_id": 120089442,
"energy": -30.09133039,
"charge": 0,
"totalconfs": 76,
"uniqueconfs": 33,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49807
}
] |
[
[
[
2.180379629135132,
1.270821213722229,
0.5064429044723511
],
[
1.3659131526947021,
0.6893268823623657,
-0.6232454180717468
],
[
1.0072989463806152,
-0.751645028591156,
-0.7095257043838501
],
[
-0.004796918015927076,
0.2... | [
[
6,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.034598350524902,
0,
0
],
[
0,
4.908392429351807,
0
],
[
0,
0,
3.3525447845458984
]
]
] | [
{
"SMILES": "C[C@H]1[C@@H](C)N1CCO",
"geom_id": 120232666,
"energy": -26.43783476,
"charge": 0,
"totalconfs": 141,
"uniqueconfs": 13,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.71542
}
] |
[
[
[
-2.3270177841186523,
-0.4657678008079529,
0.5256622433662415
],
[
-1.2736802101135254,
-1.0269529819488525,
-0.3873455226421356
],
[
-1.7417168617248535,
0.39163050055503845,
-0.5552277565002441
],
[
-0.8246036171913147,
... | [
[
6,
6,
6,
6,
1,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.695924758911133,
0,
0
],
[
0,
4.469778537750244,
0
],
[
0,
0,
3.3200831413269043
]
]
] | [
{
"SMILES": "C1C[C@]2(CO2)C[C@H]2C[C@@H]12",
"geom_id": 122137514,
"energy": -27.28669891,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 5,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.46209
}
] |
[
[
[
-2.085735321044922,
-1.262143850326538,
0.4029369652271271
],
[
-1.636469841003418,
-2.2148385047912598,
0.13935686647891998
],
[
-3.1554133892059326,
-1.3112196922302246,
0.2144193798303604
],
[
-1.925433874130249,
-1... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
8,
1,
1
]
] | [
[
[
6.262362480163574,
0,
0
],
[
0,
4.346496105194092,
0
],
[
0,
0,
3.6615357398986816
]
]
] | [
{
"SMILES": "C[C@@H](O)[C@]12C=C[C@H](C1)C2",
"geom_id": 114446747,
"energy": -27.25174402,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.3695
}
] |
[
[
[
2.035945415496826,
0.1318080574274063,
-1.2600163221359253
],
[
1.8509820699691772,
1.2022796869277954,
-1.2999967336654663
],
[
3.1092212200164795,
-0.04306631162762642,
-1.2610422372817993
],
[
1.607081651687622,
-0.... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
7,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.122829437255859,
0,
0
],
[
0,
3.1660168170928955,
0
],
[
0,
0,
4.301556587219238
]
]
] | [
{
"SMILES": "CC(C)c1nc[nH]n1",
"geom_id": 121942269,
"energy": -24.06505203,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.59845
}
] |
[
[
[
-2.2132694721221924,
-0.8783645033836365,
-0.6994202733039856
],
[
-2.0819590091705322,
0.39939096570014954,
-0.03988087922334671
],
[
-1.388883113861084,
0.4625099301338196,
1.2227338552474976
],
[
-0.8044887185096741,
... | [
[
6,
7,
6,
6,
6,
1,
6,
8,
7,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.265353202819824,
0,
0
],
[
0,
3.988590955734253,
0
],
[
0,
0,
3.7444839477539062
]
]
] | [
{
"SMILES": "CN1C[C@H]1[C@H]1CNC1=O",
"geom_id": 120654074,
"energy": -27.82588633,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.78834
}
] |
[
[
[
-2.6825897693634033,
-0.4575960636138916,
-0.24640536308288574
],
[
-1.8651204109191895,
0.6281334161758423,
-0.947529673576355
],
[
-2.3847761154174805,
1.5625746250152588,
-1.1367138624191284
],
[
-1.3442354202270508,
... | [
[
6,
6,
1,
1,
6,
6,
7,
7,
7,
6,
1,
1,
1,
8,
1,
1
]
] | [
[
[
7.122977256774902,
0,
0
],
[
0,
3.548962116241455,
0
],
[
0,
0,
2.775618314743042
]
]
] | [
{
"SMILES": "c1n[nH]nc1[C@H]1CCO1",
"geom_id": 123107569,
"energy": -27.05714533,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.69727
}
] |
[
[
[
1.1088767051696777,
1.728810429573059,
-0.6413377523422241
],
[
0.7559369206428528,
2.2335145473480225,
-1.5381094217300415
],
[
0.6155472993850708,
2.1670126914978027,
0.22432585060596466
],
[
2.1809306144714355,
1.88... | [
[
6,
1,
1,
1,
6,
6,
7,
1,
6,
6,
6,
1,
7,
1,
1,
1
]
] | [
[
[
4.612453460693359,
0,
0
],
[
0,
4.257593631744385,
0
],
[
0,
0,
3.9933924674987793
]
]
] | [
{
"SMILES": "C#C[C@H](N)[C@@H](C)C#N",
"geom_id": 121266487,
"energy": -22.64708699,
"charge": 0,
"totalconfs": 53,
"uniqueconfs": 9,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.55191
}
] |
[
[
[
-2.456247568130493,
-1.2072216272354126,
0.14180053770542145
],
[
-1.7455824613571167,
0.1224016547203064,
0.04370212182402611
],
[
-2.3433420658111572,
1.1773580312728882,
0.09658781439065933
],
[
-0.2897440791130066,
... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.046055316925049,
0,
0
],
[
0,
4.034468650817871,
0
],
[
0,
0,
2.910797357559204
]
]
] | [
{
"SMILES": "CC(=O)C1=C[C@H]2C[C@H]2C1",
"geom_id": 120176371,
"energy": -26.25086428,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.400818347930908,
-1.0280089378356934,
0.366068571805954
],
[
-2.368107318878174,
-0.5364035367965698,
1.343685507774353
],
[
-1.2454830408096313,
-0.740259051322937,
-0.39129048585891724
],
[
-1.0761183500289917,
0.... | [
[
6,
1,
8,
6,
6,
1,
6,
1,
6,
1,
1,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.265317916870117,
0,
0
],
[
0,
4.588001728057861,
0
],
[
0,
0,
3.7317867279052734
]
]
] | [
{
"SMILES": "CO[C@H]1[C@H]2C[C@@H](CO)[C@H]21",
"geom_id": 120479529,
"energy": -29.18331486,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 16,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49248
}
] |
[
[
[
1.8978466987609863,
1.4943808317184448,
0.06706517189741135
],
[
2.798553943634033,
1.1188141107559204,
-0.43126392364501953
],
[
1.2439724206924438,
0.481396347284317,
0.7979892492294312
],
[
0.6216275691986084,
-0.51... | [
[
6,
1,
8,
6,
6,
1,
1,
1,
6,
1,
6,
1,
6,
1,
1,
8,
6,
1,
1,
1,
1
]
] | [
[
[
5.89597225189209,
0,
0
],
[
0,
4.613788604736328,
0
],
[
0,
0,
3.8889167308807373
]
]
] | [
{
"SMILES": "CO[C@@]1(C)C[C@H]2CO[C@H]21",
"geom_id": 120874451,
"energy": -29.19751467,
"charge": 0,
"totalconfs": 28,
"uniqueconfs": 4,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.92889
}
] |
[
[
[
-2.9111413955688477,
-0.7700204253196716,
-0.6221411824226379
],
[
-1.6928631067276,
-1.060777187347412,
0.24480080604553223
],
[
-1.3767828941345215,
-2.097445487976074,
0.11232881993055344
],
[
-1.945824146270752,
-0... | [
[
6,
6,
1,
1,
6,
6,
7,
6,
6,
6,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.147202968597412,
0,
0
],
[
0,
4.419544219970703,
0
],
[
0,
0,
3.4904112815856934
]
]
] | [
{
"SMILES": "CC[C@@H](C#N)[C@H]1O[C@H]1C",
"geom_id": 123548226,
"energy": -27.53039507,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 7,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.43346
}
] |
[
[
[
-2.302631139755249,
-1.1802053451538086,
0.5688872933387756
],
[
-1.5701045989990234,
-0.3234459459781647,
-0.4404175877571106
],
[
-0.12774987518787384,
-0.23331643640995026,
-0.20555035769939423
],
[
-0.14018556475639343,
... | [
[
6,
6,
7,
6,
7,
8,
6,
7,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.968877792358398,
0,
0
],
[
0,
4.028011322021484,
0
],
[
0,
0,
3.045442581176758
]
]
] | [
{
"SMILES": "C[C@H]1CC2=NO[C@H]([NH])N21",
"geom_id": 120094617,
"energy": -27.05621581,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.342057943344116,
-0.05472644418478012,
0.4223504662513733
],
[
-2.1863324642181396,
0.09685146063566208,
0.13230079412460327
],
[
-0.8253693580627441,
0.22716933488845825,
-0.22681529819965363
],
[
-0.13606856763362885,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.482092380523682,
0,
0
],
[
0,
5.051443576812744,
0
],
[
0,
0,
2.793252944946289
]
]
] | [
{
"SMILES": "C#CC1=CCC=CCC1",
"geom_id": 122273321,
"energy": -24.25514514,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.7447
}
] |
[
[
[
-2.7299389839172363,
-0.5416958332061768,
0.8108890652656555
],
[
-2.073913812637329,
-0.254038542509079,
-0.5160219669342041
],
[
-1.1006819009780884,
0.8717157244682312,
-0.710602343082428
],
[
-0.6263400912284851,
-... | [
[
6,
6,
6,
6,
1,
6,
6,
8,
7,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.008984088897705,
0,
0
],
[
0,
3.3964881896972656,
0
],
[
0,
0,
3.2573487758636475
]
]
] | [
{
"SMILES": "C[C@@H]1[C@@H]2[C@@H](C(N)=O)O[C@@H]21",
"geom_id": 121448408,
"energy": -28.44071123,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.2966156005859375,
1.2223960161209106,
0.045807018876075745
],
[
1.4411981105804443,
0.36406823992729187,
-0.03617732226848602
],
[
0.02145424485206604,
0.4962466359138489,
-0.30148300528526306
],
[
-0.9432580471038818,
... | [
[
8,
6,
6,
6,
7,
1,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.485507965087891,
0,
0
],
[
0,
5.2572197914123535,
0
],
[
0,
0,
2.7565865516662598
]
]
] | [
{
"SMILES": "O=C1C=C[C@H]2CN[CH][C]12",
"geom_id": 119794716,
"energy": -25.49376161,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.012540102005005,
-0.8665136098861694,
0.6791566610336304
],
[
-4.071537494659424,
-1.0325959920883179,
0.5034215450286865
],
[
-2.8967342376708984,
-0.27402451634407043,
1.583476185798645
],
[
-2.5289366245269775,
-... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1
]
] | [
[
[
8.718305587768555,
0,
0
],
[
0,
3.1591525077819824,
0
],
[
0,
0,
3.0072455406188965
]
]
] | [
{
"SMILES": "C#Cc1cn(CC)nn1",
"geom_id": 121890724,
"energy": -25.09236137,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1976258754730225,
0.9289822578430176,
-0.0638357624411583
],
[
1.2066017389297485,
0.6703740954399109,
-1.008571743965149
],
[
1.5198572874069214,
-0.11821992695331573,
-1.7110071182250977
],
[
-0.1023700013756752,
0... | [
[
8,
6,
1,
6,
6,
8,
1,
6,
7,
1,
8,
6,
1,
1,
1,
1
]
] | [
[
[
4.437443733215332,
0,
0
],
[
0,
4.20313024520874,
0
],
[
0,
0,
3.73104190826416
]
]
] | [
{
"SMILES": "[NH][C]1OC[C@]1(C=O)CO",
"geom_id": 120333592,
"energy": -29.33628216,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 14,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.837
}
] |
[
[
[
-2.3806705474853516,
-1.2117245197296143,
0.0001549047010485083
],
[
-1.7000110149383545,
0.12138137221336365,
-0.00000547560011909809
],
[
-2.2768373489379883,
1.1821495294570923,
-0.00014071259647607803
],
[
-0.19983433187... | [
[
6,
6,
8,
6,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.06732177734375,
0,
0
],
[
0,
4.336637020111084,
0
],
[
0,
0,
1.7502810955047607
]
]
] | [
{
"SMILES": "CC(=O)c1ccncn1",
"geom_id": 120182525,
"energy": -25.78960527,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.816422939300537,
-0.10278354585170746,
0.5436530113220215
],
[
-2.696838617324829,
-0.7266274094581604,
0.40671172738075256
],
[
-2.037055492401123,
0.6997707486152649,
1.244511604309082
],
[
-0.5590245723724365,
-0... | [
[
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.349819183349609,
0,
0
],
[
0,
4.233616352081299,
0
],
[
0,
0,
3.9475436210632324
]
]
] | [
{
"SMILES": "C1[C@@H]2C[C@H]3[C@@H]2O[C@H]2[C@@H]1[C@H]23",
"geom_id": 120385537,
"energy": -26.28352415,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.3100125789642334,
-0.8675335645675659,
-0.20995394885540009
],
[
-1.9873756170272827,
-1.0588911771774292,
-1.0973471403121948
],
[
-2.124424457550049,
0.5036149621009827,
0.04928222671151161
],
[
-0.6846344470977783,
... | [
[
8,
1,
6,
6,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
4.9303083419799805,
0,
0
],
[
0,
4.052794933319092,
0
],
[
0,
0,
3.9767911434173584
]
]
] | [
{
"SMILES": "OC[C@H]1[C@H]2C[C@@H]3O[C@H]2[C@@H]31",
"geom_id": 122861027,
"energy": -28.15916534,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 11,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.30645
}
] |
[
[
[
-1.241236686706543,
1.6194483041763306,
0.009483534842729568
],
[
-1.8179349899291992,
2.3173840045928955,
-0.5933628082275391
],
[
-0.18163688480854034,
1.8038570880889893,
-0.15402106940746307
],
[
-1.4711902141571045,
... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
1,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
8.968337059020996,
0,
0
],
[
0,
4.162853717803955,
0
],
[
0,
0,
3.004544258117676
]
]
] | [
{
"SMILES": "C#C[C@@H](C)CC#CCO",
"geom_id": 122844310,
"energy": -26.15244414,
"charge": 0,
"totalconfs": 73,
"uniqueconfs": 54,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.03109
}
] |
[
[
[
-2.1775989532470703,
-0.5840712785720825,
-0.7451379895210266
],
[
-0.7606922388076782,
-0.5835127234458923,
-0.4832131862640381
],
[
-0.19282260537147522,
0.5208812952041626,
0.285522997379303
],
[
-0.8589550852775574,
... | [
[
6,
7,
6,
6,
1,
1,
1,
6,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
4.731781959533691,
0,
0
],
[
0,
4.412980079650879,
0
],
[
0,
0,
3.4955615997314453
]
]
] | [
{
"SMILES": "CN1[C@H]2C[C@@H](O)[C@]21C",
"geom_id": 123792734,
"energy": -25.40073274,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 5,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.94026
}
] |
[
[
[
-2.516763925552368,
-0.07487847656011581,
-0.38861310482025146
],
[
-2.407575845718384,
-0.4368478059768677,
-1.4164572954177856
],
[
-2.398610830307007,
1.009910225868225,
-0.36519479751586914
],
[
-3.494703769683838,
... | [
[
6,
1,
1,
1,
8,
6,
6,
7,
1,
8,
6,
1,
6,
1,
1,
6,
1,
1
]
] | [
[
[
6.207131385803223,
0,
0
],
[
0,
5.007359504699707,
0
],
[
0,
0,
3.992812156677246
]
]
] | [
{
"SMILES": "CO[C@]12C[C@H](C1)O[C]2[NH]",
"geom_id": 121311528,
"energy": -28.45224968,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.99744
}
] |
[
[
[
3.70881724357605,
0.1563391238451004,
0.1326151043176651
],
[
3.5955679416656494,
1.1888920068740845,
-0.18803904950618744
],
[
2.5049681663513184,
-0.6762234568595886,
-0.29286012053489685
],
[
1.202148675918579,
-0.1... | [
[
6,
1,
6,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.241458892822266,
0,
0
],
[
0,
3.9995484352111816,
0
],
[
0,
0,
2.8023810386657715
]
]
] | [
{
"SMILES": "CC[C@H]1CC[C@@H](CC)C1",
"geom_id": 122375115,
"energy": -28.47692062,
"charge": 0,
"totalconfs": 160,
"uniqueconfs": 19,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.12065
}
] |
[
[
[
-1.9286644458770752,
-1.6664578914642334,
0.22084368765354156
],
[
-1.0647752285003662,
-0.7145543694496155,
-0.5820727348327637
],
[
-0.8918053507804871,
-1.0966068506240845,
-1.5895476341247559
],
[
0.25742822885513306,
... | [
[
6,
6,
1,
6,
6,
7,
6,
7,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.474161148071289,
0,
0
],
[
0,
5.899245262145996,
0
],
[
0,
0,
3.457829475402832
]
]
] | [
{
"SMILES": "C[C@H]1C[C@@]2(C)N[C@@]12C#N",
"geom_id": 120275807,
"energy": -25.85530507,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.418402910232544,
-0.4945864677429199,
-0.06454557180404663
],
[
-1.1210583448410034,
-0.038138676434755325,
0.013467381708323956
],
[
-0.6036008596420288,
1.20594322681427,
0.012166582979261875
],
[
-1.0428476333618164,
... | [
[
7,
6,
6,
1,
8,
6,
8,
7,
1,
1,
1
]
] | [
[
[
5.35856819152832,
0,
0
],
[
0,
4.084270477294922,
0
],
[
0,
0,
0.46267980337142944
]
]
] | [
{
"SMILES": "Nc1coc(=O)[nH]1",
"geom_id": 121855597,
"energy": -22.45557161,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.2177412509918213,
1.0321705341339111,
-0.3825633227825165
],
[
3.0865111351013184,
0.9211905002593994,
0.2605449855327606
],
[
2.285348415374756,
1.9899935722351074,
-0.8932542204856873
],
[
2.2311251163482666,
0.235... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
6,
8,
1,
6,
1,
1,
1,
1
]
] | [
[
[
5.534383773803711,
0,
0
],
[
0,
4.570908069610596,
0
],
[
0,
0,
3.5955581665039062
]
]
] | [
{
"SMILES": "C[C@H]1NC(=O)[C@H]2[C@@H](O)[C@@H]12",
"geom_id": 123350905,
"energy": -28.49018197,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.70156
}
] |
[
[
[
-0.4261278808116913,
-2.0429129600524902,
-0.08917416632175446
],
[
0.37914806604385376,
-0.9642054438591003,
-0.011127132922410965
],
[
1.657031774520874,
-0.991215169429779,
-0.0015207892283797264
],
[
2.1850345134735107,
... | [
[
7,
6,
7,
6,
6,
6,
6,
1,
8,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.4221601486206055,
0,
0
],
[
0,
5.116342544555664,
0
],
[
0,
0,
2.6750648021698
]
]
] | [
{
"SMILES": "NC1=NC[C@H]2O[C@@]12CO",
"geom_id": 121447002,
"energy": -28.72952354,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 7,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.83998
}
] |
[
[
[
0.733249306678772,
0.11161693185567856,
-1.0038635730743408
],
[
-0.6359599232673645,
0.045383892953395844,
-0.43266311287879944
],
[
-1.3461002111434937,
-1.059454321861267,
-0.3599880337715149
],
[
-2.484708786010742,
... | [
[
6,
6,
7,
7,
6,
7,
1,
1,
6,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.278138160705566,
0,
0
],
[
0,
3.068329095840454,
0
],
[
0,
0,
3.7009286880493164
]
]
] | [
{
"SMILES": "c1nc(C[C@H]2CO2)n[nH]1",
"geom_id": 120291300,
"energy": -27.07859978,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.26809
}
] |
[
[
[
3.298386335372925,
-0.47655415534973145,
-0.043441981077194214
],
[
4.298862457275391,
-0.05345669761300087,
-0.09118857979774475
],
[
3.121065378189087,
-1.1240980625152588,
-0.9052830934524536
],
[
3.179108142852783,
... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
7,
8,
6,
8,
1,
1,
1,
1
]
] | [
[
[
7.6421403884887695,
0,
0
],
[
0,
3.512843608856201,
0
],
[
0,
0,
2.027250289916992
]
]
] | [
{
"SMILES": "COc1cc(CO)no1",
"geom_id": 121524300,
"energy": -29.35013334,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.85452
}
] |
[
[
[
-1.6884759664535522,
-0.048190321773290634,
-1.2384401559829712
],
[
-1.1504021883010864,
-0.2768428921699524,
-2.1522433757781982
],
[
-2.5422396659851074,
-0.7168536186218262,
-1.1745935678482056
],
[
-2.0359787940979004,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
6,
1,
1,
6,
1,
6,
1,
1,
8
]
] | [
[
[
4.856472492218018,
0,
0
],
[
0,
4.5472846031188965,
0
],
[
0,
0,
4.30450439453125
]
]
] | [
{
"SMILES": "CC1(C)O[C@H]2C[C@]1(O)C2",
"geom_id": 123400304,
"energy": -29.22147481,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.41274
}
] |
[
[
[
-2.39267897605896,
-0.09220181405544281,
0.4008605480194092
],
[
-2.0325071811676025,
-0.07249781489372253,
1.4246556758880615
],
[
-2.8890252113342285,
-1.0401463508605957,
0.21475011110305786
],
[
-3.1159043312072754,
... | [
[
6,
1,
1,
1,
6,
1,
8,
6,
6,
6,
1,
1,
1,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.311112403869629,
0,
0
],
[
0,
5.0123443603515625,
0
],
[
0,
0,
3.5375304222106934
]
]
] | [
{
"SMILES": "C[C@H]1O[C@H]2C[C@@]2(C)[C@H]1C",
"geom_id": 120220933,
"energy": -28.32697743,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 1,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.156174898147583,
-1.772722840309143,
-0.6838425397872925
],
[
-0.5534071922302246,
-2.656658411026001,
-0.8766382336616516
],
[
-1.9222571849822998,
-2.028611898422241,
0.043517712503671646
],
[
-1.628891944885254,
... | [
[
6,
1,
1,
1,
6,
8,
1,
6,
8,
7,
1,
1,
6,
1,
6,
1,
1,
8,
1,
1
]
] | [
[
[
5.334903240203857,
0,
0
],
[
0,
4.301435470581055,
0
],
[
0,
0,
4.027559757232666
]
]
] | [
{
"SMILES": "C[C@@](O)(CCO)C(N)=O",
"geom_id": 120276808,
"energy": -31.44190058,
"charge": 0,
"totalconfs": 204,
"uniqueconfs": 89,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.19903
}
] |
[
[
[
-0.985735297203064,
-2.006560802459717,
-0.36394262313842773
],
[
-1.7439404726028442,
-2.390285015106201,
0.3131611943244934
],
[
-1.3363869190216064,
-2.135892152786255,
-1.3855884075164795
],
[
-0.07211188971996307,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
8,
6,
1,
1,
1,
6,
8,
1,
1,
1
]
] | [
[
[
5.379149913787842,
0,
0
],
[
0,
4.5751142501831055,
0
],
[
0,
0,
3.856837272644043
]
]
] | [
{
"SMILES": "C[C@@]1(CO)COC(=O)N1",
"geom_id": 122790663,
"energy": -30.45332954,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.68895
}
] |
[
[
[
-3.012897253036499,
-0.016814999282360077,
0.06618644297122955
],
[
-1.6410934925079346,
0.06868455559015274,
-0.013578267768025398
],
[
-0.8318977952003479,
1.1695835590362549,
-0.014801700599491596
],
[
0.4558768570423126,... | [
[
7,
6,
6,
7,
6,
7,
7,
7,
7,
1,
1,
1,
1
]
] | [
[
[
5.9117841720581055,
0,
0
],
[
0,
4.2308454513549805,
0
],
[
0,
0,
0.42870980501174927
]
]
] | [
{
"SMILES": "Nc1cn2nnnc2[nH]1",
"geom_id": 122533013,
"energy": -25.96406738,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.9660375118255615,
0.14263023436069489,
-0.00023740899632684886
],
[
-2.5284008979797363,
0.2952810823917389,
0.00006555680010933429
],
[
-1.3387995958328247,
0.4471881091594696,
0.000366173597285524
],
[
0.093590170145034... | [
[
6,
6,
6,
6,
1,
6,
1,
6,
6,
1,
1,
1,
1,
6,
1,
8,
1,
1,
1
]
] | [
[
[
8.003204345703125,
0,
0
],
[
0,
3.478543281555176,
0
],
[
0,
0,
3.9233531951904297
]
]
] | [
{
"SMILES": "CC#C[C@H]1[C@H]2O[C@@H]1[C@H]2C",
"geom_id": 121314187,
"energy": -26.14673591,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 2,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.96164
}
] |
[
[
[
1.8396128416061401,
1.5742419958114624,
0.1823071539402008
],
[
1.2404803037643433,
0.19546286761760712,
-0.0035997233353555202
],
[
-0.23669174313545227,
0.13712327182292938,
-0.052059587091207504
],
[
-1.0910378694534302,
... | [
[
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
6,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.145411491394043,
0,
0
],
[
0,
4.07516622543335,
0
],
[
0,
0,
2.681124210357666
]
]
] | [
{
"SMILES": "C[C@@]1(C2=CCCC2)CN1",
"geom_id": 122785708,
"energy": -26.64242357,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.43063
}
] |
[
[
[
-3.031226873397827,
-0.15219521522521973,
-0.6446181535720825
],
[
-2.082475185394287,
0.9295047521591187,
-0.14985275268554688
],
[
-2.2123172283172607,
1.8565839529037476,
-0.7117892503738403
],
[
-2.2397897243499756,
... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.926894187927246,
0,
0
],
[
0,
4.836520195007324,
0
],
[
0,
0,
3.2525434494018555
]
]
] | [
{
"SMILES": "CCOC(=O)[C@@H](C)OC",
"geom_id": 123038490,
"energy": -31.16909963,
"charge": 0,
"totalconfs": 450,
"uniqueconfs": 80,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.18008
}
] |
[
[
[
-1.702705979347229,
-1.47417151927948,
-0.7081676721572876
],
[
-1.1319832801818848,
-1.6725842952728271,
-1.6113685369491577
],
[
-2.739966630935669,
-1.7539150714874268,
-0.8706434965133667
],
[
-1.2959157228469849,
... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
1,
6,
6,
7,
1,
8,
1,
8,
1,
1
]
] | [
[
[
5.722826957702637,
0,
0
],
[
0,
4.583955764770508,
0
],
[
0,
0,
3.489165782928467
]
]
] | [
{
"SMILES": "C[C@@H](O)[C@]12C[C@H]1[C]([NH])O2",
"geom_id": 120783948,
"energy": -28.42607099,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.66127
}
] |
[
[
[
-3.0084729194641113,
-0.3974967300891876,
-0.5962315201759338
],
[
-2.769394636154175,
-0.6534952521324158,
-1.6258819103240967
],
[
-3.9203593730926514,
-0.9198183417320251,
-0.31662216782569885
],
[
-1.8691730499267578,
... | [
[
6,
1,
1,
6,
1,
1,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
7.370830059051514,
0,
0
],
[
0,
3.966190814971924,
0
],
[
0,
0,
3.460981607437134
]
]
] | [
{
"SMILES": "CC[C@@H](CO)COC",
"geom_id": 123029131,
"energy": -28.10993284,
"charge": 0,
"totalconfs": 515,
"uniqueconfs": 147,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.18403
}
] |
[
[
[
-2.00411319732666,
-0.18024621903896332,
1.284629464149475
],
[
-1.64320969581604,
-0.30189186334609985,
-0.1957036852836609
],
[
-1.3368641138076782,
1.059404730796814,
-0.8205640316009521
],
[
-0.012218800373375416,
... | [
[
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.984625816345215,
0,
0
],
[
0,
4.190370559692383,
0
],
[
0,
0,
3.739997148513794
]
]
] | [
{
"SMILES": "CC1=CC[C@H](C)OC1=O",
"geom_id": 119966919,
"energy": -28.22114858,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.63181
}
] |
[
[
[
-0.024540599435567856,
-2.2648251056671143,
0.37546294927597046
],
[
-0.023447982966899872,
-0.8124690651893616,
-0.06703466176986694
],
[
1.1177088022232056,
-0.4565427899360657,
-0.9686521291732788
],
[
1.7883849143981934,... | [
[
6,
6,
6,
6,
6,
1,
1,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.916341781616211,
0,
0
],
[
0,
5.124616622924805,
0
],
[
0,
0,
3.9274797439575195
]
]
] | [
{
"SMILES": "C[C@]12C=CC[C@H]1[C@H]1C[C@H]12",
"geom_id": 123762539,
"energy": -25.33458153,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.129547119140625,
-0.12721383571624756,
-0.21513992547988892
],
[
-3.490544557571411,
-0.5322227478027344,
0.7276788353919983
],
[
-1.8292078971862793,
0.638746976852417,
-0.0034549511037766933
],
[
-0.7300172448158264,
... | [
[
6,
1,
6,
6,
1,
6,
1,
1,
6,
1,
8,
6,
1,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.401688575744629,
0,
0
],
[
0,
3.7763583660125732,
0
],
[
0,
0,
3.8956704139709473
]
]
] | [
{
"SMILES": "CC[C@H]1C[C@H]2CO[C@@H]1O2",
"geom_id": 120064609,
"energy": -29.25504072,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49653
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.