position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
2.676677942276001,
0.6682705879211426,
0.5725111365318298
],
[
2.0342586040496826,
0.49135711789131165,
-0.6602297425270081
],
[
2.712510585784912,
0.01655670627951622,
-1.3834151029586792
],
[
0.777533233165741,
-0.37... | [
[
8,
6,
1,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.066463470458984,
0,
0
],
[
0,
4.4834113121032715,
0
],
[
0,
0,
3.1638612747192383
]
]
] | [
{
"SMILES": "OC[C@@H](O)[C@H]1C[C@H]2C[C@@H]12",
"geom_id": 123469214,
"energy": -29.18718931,
"charge": 0,
"totalconfs": 63,
"uniqueconfs": 62,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.24974
}
] |
[
[
[
2.726078510284424,
1.0325260162353516,
0.2626306414604187
],
[
2.1997227668762207,
1.7709240913391113,
0.8711728453636169
],
[
3.731903314590454,
0.8712983131408691,
0.6433570981025696
],
[
2.7549757957458496,
1.390735... | [
[
6,
1,
1,
1,
8,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
6,
1,
8,
1,
1
]
] | [
[
[
6.784877777099609,
0,
0
],
[
0,
4.533902645111084,
0
],
[
0,
0,
3.392141342163086
]
]
] | [
{
"SMILES": "COC(CO)=NCCO",
"geom_id": 120017173,
"energy": -31.41298788,
"charge": 0,
"totalconfs": 290,
"uniqueconfs": 86,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.16676
}
] |
[
[
[
-0.5735495090484619,
-1.497759461402893,
0.00026133740902878344
],
[
-0.8854889869689941,
-0.3269386887550354,
0.00036191291292198
],
[
-2.2720906734466553,
0.08478404581546783,
-0.000008736499694350641
],
[
-3.4356038570404... | [
[
8,
6,
6,
6,
1,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
7.467741012573242,
0,
0
],
[
0,
3.281985282897949,
0
],
[
0,
0,
2.9018678665161133
]
]
] | [
{
"SMILES": "C#CC(=O)[C@H]1[C@H]2CC[C@H]21",
"geom_id": 122074244,
"energy": -25.14083901,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.9489
}
] |
[
[
[
-1.3725682497024536,
-0.001386323245242238,
1.3236143589019775
],
[
-1.3814704418182373,
-0.7533150911331177,
0.02650129422545433
],
[
-1.3814274072647095,
0.7533151507377625,
0.028104674071073532
],
[
-2.2460830211639404,
... | [
[
6,
6,
6,
1,
6,
1,
6,
1,
8,
6,
1,
6,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
4.345118999481201,
0,
0
],
[
0,
4.017502784729004,
0
],
[
0,
0,
3.492583751678467
]
]
] | [
{
"SMILES": "C1OC[C@@H]2O[C@H]1[C@@H]1C[C@H]21",
"geom_id": 121114497,
"energy": -28.19308983,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99922
}
] |
[
[
[
-2.453650951385498,
-0.6884644031524658,
0.5238600373268127
],
[
-1.4550665616989136,
-0.10318707674741745,
-0.4595254957675934
],
[
-0.010576561093330383,
-0.5028300285339355,
-0.25863105058670044
],
[
1.0856035947799683,
... | [
[
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.59223747253418,
0,
0
],
[
0,
4.429774284362793,
0
],
[
0,
0,
3.0279541015625
]
]
] | [
{
"SMILES": "C[C@H]1Cn2cccc21",
"geom_id": 120945037,
"energy": -22.46478071,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.5843571424484253,
-0.846483051776886,
0.8329492807388306
],
[
-0.7537182569503784,
-0.1585187464952469,
-0.12288406491279602
],
[
-1.6981322765350342,
-1.1977920532226562,
-0.5720028877258301
],
[
-1.3319284915924072,
... | [
[
7,
6,
6,
1,
1,
6,
6,
6,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.128772735595703,
0,
0
],
[
0,
5.357449531555176,
0
],
[
0,
0,
2.7655086517333984
]
]
] | [
{
"SMILES": "C1[C@H]2[C@@H]1[C@]1(CN1)[C@]21CN1",
"geom_id": 120442867,
"energy": -25.82592452,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.96793
}
] |
[
[
[
3.0067083835601807,
0.06529111415147781,
-0.1570514291524887
],
[
1.827038049697876,
-0.7075316905975342,
0.15978825092315674
],
[
0.6132349371910095,
-0.10001099109649658,
0.051734909415245056
],
[
0.3636188805103302,
... | [
[
6,
7,
6,
7,
6,
6,
7,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.385010719299316,
0,
0
],
[
0,
3.873551845550537,
0
],
[
0,
0,
1.5600314140319824
]
]
] | [
{
"SMILES": "CNc1ncc(N)o1",
"geom_id": 122602167,
"energy": -24.96988808,
"charge": 0,
"totalconfs": 33,
"uniqueconfs": 3,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.49645
}
] |
[
[
[
-2.946164608001709,
-0.7957403659820557,
0.45242035388946533
],
[
-2.4374027252197266,
-1.7561280727386475,
0.42471498250961304
],
[
-2.8825860023498535,
-0.4027799963951111,
1.4642786979675293
],
[
-3.9932732582092285,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
8,
1,
1,
1
]
] | [
[
[
6.310361862182617,
0,
0
],
[
0,
4.175708770751953,
0
],
[
0,
0,
3.6485021114349365
]
]
] | [
{
"SMILES": "CCC1=C[C@H]2[C@@H]3O[C@H]2[C@H]13",
"geom_id": 120140746,
"energy": -26.18367071,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 4,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.66292
}
] |
[
[
[
-0.838225245475769,
-1.4298069477081299,
0.7591192126274109
],
[
-0.8205695152282715,
-0.058813005685806274,
0.11951315402984619
],
[
-0.4471769332885742,
1.0407429933547974,
0.9882773160934448
],
[
-0.9408275485038757,
... | [
[
6,
6,
7,
1,
6,
6,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.407406330108643,
0,
0
],
[
0,
4.069952011108398,
0
],
[
0,
0,
3.415064811706543
]
]
] | [
{
"SMILES": "C[C@@]1(CO)N[C@H]1[C@H]1CO1",
"geom_id": 120168155,
"energy": -29.45151716,
"charge": 0,
"totalconfs": 57,
"uniqueconfs": 22,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.23883
}
] |
[
[
[
2.8928720951080322,
0.1629924774169922,
0.31169137358665466
],
[
1.618721604347229,
-0.6015816926956177,
0.11914239823818207
],
[
1.490357756614685,
-1.5320343971252441,
-0.6329715251922607
],
[
0.44033342599868774,
-0... | [
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.693813323974609,
0,
0
],
[
0,
3.5600409507751465,
0
],
[
0,
0,
3.4393439292907715
]
]
] | [
{
"SMILES": "C#CCC(=O)CC(C)=O",
"geom_id": 120987668,
"energy": -27.10787899,
"charge": 0,
"totalconfs": 60,
"uniqueconfs": 17,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.65901
}
] |
[
[
[
-2.8126401901245117,
-0.7521945238113403,
-0.14123252034187317
],
[
-1.542487382888794,
-0.05080728605389595,
-0.6055432558059692
],
[
-0.2836209833621979,
-0.8390995860099792,
-0.2916438579559326
],
[
0.7820137143135071,
... | [
[
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
8.030720710754395,
0,
0
],
[
0,
3.877946138381958,
0
],
[
0,
0,
2.83371901512146
]
]
] | [
{
"SMILES": "C#C[C@@]12CC[C@H](C)[C@@H]1O2",
"geom_id": 121558605,
"energy": -26.21550806,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.97548
}
] |
[
[
[
-2.914777994155884,
-0.40302619338035583,
-0.43806296586990356
],
[
-1.8197704553604126,
-0.2580709159374237,
-0.13958954811096191
],
[
-0.4474206566810608,
-0.07066885381937027,
0.2203163206577301
],
[
0.23648686707019806,
... | [
[
7,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
8,
6,
1,
1
]
] | [
[
[
5.516169548034668,
0,
0
],
[
0,
4.099289894104004,
0
],
[
0,
0,
3.7682671546936035
]
]
] | [
{
"SMILES": "N#C[C@@]12CCC[C@@H]1OC2",
"geom_id": 119784083,
"energy": -26.5212523,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.94799
}
] |
[
[
[
-2.245206832885742,
-1.5375101566314697,
-0.18375460803508759
],
[
-2.899709939956665,
-0.6965699195861816,
-0.43177008628845215
],
[
-2.0917000770568848,
-2.1488149166107178,
-1.0799192190170288
],
[
-1.009953498840332,
... | [
[
6,
1,
1,
8,
6,
6,
6,
1,
1,
8,
6,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.50900411605835,
0,
0
],
[
0,
4.245109558105469,
0
],
[
0,
0,
3.1136045455932617
]
]
] | [
{
"SMILES": "CO[C@H]1[C@@H](O)C[C@@]12CO2",
"geom_id": 120128684,
"energy": -30.09791493,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.86257
}
] |
[
[
[
-2.6268932819366455,
-1.0394575595855713,
-0.9188789129257202
],
[
-2.0885672569274902,
-0.8286216855049133,
-1.8396307229995728
],
[
-2.3589746952056885,
-2.036641836166382,
-0.5770437121391296
],
[
-3.6930954456329346,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
7,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.630026817321777,
0,
0
],
[
0,
4.060638427734375,
0
],
[
0,
0,
3.952214241027832
]
]
] | [
{
"SMILES": "CCN1C[C@@H](C#N)C1=O",
"geom_id": 120297506,
"energy": -26.80194171,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.51442
}
] |
[
[
[
2.7389233112335205,
0.26165878772735596,
-0.21711035072803497
],
[
3.2514877319335938,
0.5464746356010437,
-1.1337130069732666
],
[
1.392411470413208,
0.6467952728271484,
-0.38498005270957947
],
[
0.5761939287185669,
0... | [
[
6,
1,
8,
6,
1,
6,
6,
1,
1,
1,
6,
8,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.571305274963379,
0,
0
],
[
0,
5.057232856750488,
0
],
[
0,
0,
2.9727048873901367
]
]
] | [
{
"SMILES": "CO[C@@H]1[C@H](O)C(=O)[C@@H]1C",
"geom_id": 122147022,
"energy": -30.10423253,
"charge": 0,
"totalconfs": 64,
"uniqueconfs": 10,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.54733
}
] |
[
[
[
-1.8583872318267822,
-0.9301452040672302,
-1.030126929283142
],
[
-2.303091287612915,
-1.9226016998291016,
-1.0059431791305542
],
[
-2.633000612258911,
-0.20103976130485535,
-1.2539699077606201
],
[
-1.1147381067276,
-... | [
[
6,
1,
1,
1,
6,
7,
1,
6,
1,
6,
7,
1,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.4366607666015625,
0,
0
],
[
0,
4.164486885070801,
0
],
[
0,
0,
3.251957416534424
]
]
] | [
{
"SMILES": "C[C@H]1N[C@H]2CN[C@H]2C1=O",
"geom_id": 120850302,
"energy": -27.82376661,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.82122
}
] |
[
[
[
-2.569892644882202,
-0.6080583333969116,
-0.07350890338420868
],
[
-1.4470473527908325,
-0.2097727507352829,
0.010113873519003391
],
[
-1.1286201477050781,
1.0904035568237305,
-0.03598647937178612
],
[
0.26315563917160034,
... | [
[
8,
6,
8,
6,
6,
6,
7,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
5.413990020751953,
0,
0
],
[
0,
3.771009922027588,
0
],
[
0,
0,
2.4592652320861816
]
]
] | [
{
"SMILES": "O=C1C[C@]2(CN2)CO1",
"geom_id": 120627398,
"energy": -25.31456756,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.8879510164260864,
-0.8530809879302979,
-0.03137362003326416
],
[
-2.192138195037842,
-1.4854176044464111,
-0.8633348345756531
],
[
-2.531033992767334,
-1.0092494487762451,
0.8329458832740784
],
[
-0.3832996189594269,
... | [
[
6,
1,
1,
6,
6,
1,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
6,
1,
1,
1,
1
]
] | [
[
[
5.2550249099731445,
0,
0
],
[
0,
4.982037544250488,
0
],
[
0,
0,
3.8961644172668457
]
]
] | [
{
"SMILES": "C1C[C@@]23C[C@H]4[C@@H]2C[C@@H]1[C@H]43",
"geom_id": 114428693,
"energy": -25.33996506,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.4279829263687134,
-1.385715365409851,
0.6998745799064636
],
[
-0.4564155042171478,
-0.9166586995124817,
1.5989378690719604
],
[
0.5080412030220032,
-1.7430187463760376,
0.5534694194793701
],
[
-0.818013072013855,
-0... | [
[
7,
1,
1,
6,
6,
7,
6,
7,
1,
6,
6,
7,
1,
1,
1
]
] | [
[
[
6.243733882904053,
0,
0
],
[
0,
3.988564968109131,
0
],
[
0,
0,
2.922445774078369
]
]
] | [
{
"SMILES": "N#C[C@H](N)[C@H]1N[C@H]1C#N",
"geom_id": 119828523,
"energy": -25.32093431,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 8,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.31124
}
] |
[
[
[
-2.5786495208740234,
-0.32171013951301575,
-0.03682265803217888
],
[
-3.449150323867798,
-0.06810382753610611,
0.3020177483558655
],
[
-1.7599127292633057,
0.7559839487075806,
0.2733784317970276
],
[
-0.5454438924789429,
... | [
[
8,
1,
7,
6,
6,
6,
7,
1,
1,
6,
6,
7,
1,
1
]
] | [
[
[
5.896780967712402,
0,
0
],
[
0,
5.302679538726807,
0
],
[
0,
0,
2.6841163635253906
]
]
] | [
{
"SMILES": "N#C[C@H]1C(=NO)[C@H]2N[C@H]21",
"geom_id": 120837810,
"energy": -25.92523578,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.6863365173339844,
-0.27536648511886597,
0.00031233130721375346
],
[
-2.559427261352539,
0.2791365087032318,
-0.00031245959689840674
],
[
-1.4373847246170044,
-0.5154415369033813,
-0.0001542566023999825
],
[
-0.17639803886... | [
[
7,
6,
7,
6,
7,
8,
6,
7,
1,
8,
1,
1,
1
]
] | [
[
[
8.347384452819824,
0,
0
],
[
0,
2.86356520652771,
0
],
[
0,
0,
0.001774099306203425
]
]
] | [
{
"SMILES": "[NH][C@@H]1ON=C(NC=N)O1",
"geom_id": 120365770,
"energy": -28.23945015,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 4,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.71982
}
] |
[
[
[
-3.0855438709259033,
-0.6753459572792053,
-0.12355039268732071
],
[
-2.238217830657959,
0.08331870287656784,
-0.014687811955809593
],
[
-1.1654343605041504,
1.0346534252166748,
0.12269928306341171
],
[
0.16884541511535645,
... | [
[
7,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1
]
] | [
[
[
6.401925086975098,
0,
0
],
[
0,
3.632059097290039,
0
],
[
0,
0,
1.7541379928588867
]
]
] | [
{
"SMILES": "N#CCc1cocn1",
"geom_id": 121113870,
"energy": -22.61092843,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.25696897506713867,
-2.0564701557159424,
0.3925890028476715
],
[
0.45421791076660156,
-0.8962905406951904,
0.5620129704475403
],
[
0.8076117038726807,
-0.9066753387451172,
1.5954281091690063
],
[
1.501017689704895,
-... | [
[
8,
6,
1,
6,
6,
6,
1,
6,
6,
8,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.584273338317871,
0,
0
],
[
0,
4.390618324279785,
0
],
[
0,
0,
3.570870876312256
]
]
] | [
{
"SMILES": "O=C[C@]12C=C[C@H](C1)[C@@H]2O",
"geom_id": 120581333,
"energy": -27.10835242,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 5,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.84108
}
] |
[
[
[
-3.654222011566162,
-0.000487975514261052,
0.05688483268022537
],
[
-2.1593027114868164,
-0.21947816014289856,
0.24780096113681793
],
[
-1.3707473278045654,
1.0415362119674683,
-0.1074497178196907
],
[
0.005525863263756037,
... | [
[
6,
6,
6,
8,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.071937561035156,
0,
0
],
[
0,
4.233258247375488,
0
],
[
0,
0,
3.0443930625915527
]
]
] | [
{
"SMILES": "CCCO[C@H](C#N)CN",
"geom_id": 121781912,
"energy": -28.81834059,
"charge": 0,
"totalconfs": 386,
"uniqueconfs": 192,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.11098
}
] |
[
[
[
-2.536442279815674,
-0.5394408106803894,
-0.2320632040500641
],
[
-1.1293182373046875,
-0.08235696703195572,
-0.048340000212192535
],
[
-0.37760406732559204,
0.2772900462150574,
1.1783151626586914
],
[
0.9485894441604614,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.048797607421875,
0,
0
],
[
0,
4.402976989746094,
0
],
[
0,
0,
3.936845302581787
]
]
] | [
{
"SMILES": "C[C@]12[C@@H]3[C@H]1[C@H]1[C@@H]4[C@H]5[C@@]34[C@@]152",
"geom_id": 121190249,
"energy": -23.11022317,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.639836072921753,
0.9847421050071716,
-0.0008344083908014
],
[
2.2489430904388428,
-0.3655114769935608,
0.0006208983832038939
],
[
0.7490150928497314,
-0.450555682182312,
0.00032581319101154804
],
[
0.17849527299404144,
... | [
[
8,
6,
6,
7,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.569567680358887,
0,
0
],
[
0,
4.297245979309082,
0
],
[
0,
0,
1.7749626636505127
]
]
] | [
{
"SMILES": "O=c1ncnc(CO)[nH]1",
"geom_id": 119815048,
"energy": -28.02356992,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.29937
}
] |
[
[
[
1.6661869287490845,
0.013704190030694008,
-1.0190763473510742
],
[
2.744781970977783,
0.08149268478155136,
-1.1495705842971802
],
[
1.1572985649108887,
0.06333252042531967,
-1.9807523488998413
],
[
1.200679898262024,
1... | [
[
6,
1,
1,
7,
6,
6,
8,
6,
7,
1,
6,
1,
6,
1,
1
]
] | [
[
[
6.027274131774902,
0,
0
],
[
0,
3.2612478733062744,
0
],
[
0,
0,
3.961517333984375
]
]
] | [
{
"SMILES": "c1nc2c(o1)C1CN2C1",
"geom_id": 120852478,
"energy": -25.7339404,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.3018665313720703,
-0.6271469593048096,
-0.5148797035217285
],
[
-2.166121482849121,
0.5059098601341248,
-0.13077683746814728
],
[
-1.0184378623962402,
1.0682719945907593,
0.2955901622772217
],
[
-1.021399736404419,
... | [
[
8,
6,
7,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.994480133056641,
0,
0
],
[
0,
4.777932167053223,
0
],
[
0,
0,
3.8918373584747314
]
]
] | [
{
"SMILES": "O=CN[C@]12CC[C@H]1CC2",
"geom_id": 120986393,
"energy": -27.56555306,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.54738
}
] |
[
[
[
-0.20000764727592468,
-0.4647068977355957,
1.688063621520996
],
[
-0.4044395983219147,
-1.518715739250183,
1.8673738241195679
],
[
-0.8658636808395386,
0.13094738125801086,
2.309656858444214
],
[
0.8306384086608887,
-0... | [
[
6,
1,
1,
1,
6,
6,
7,
6,
6,
1,
6,
6,
6,
1,
1,
1
]
] | [
[
[
7.96211051940918,
0,
0
],
[
0,
4.408803939819336,
0
],
[
0,
0,
4.057905673980713
]
]
] | [
{
"SMILES": "C#CC[C@](C)(C#C)C#N",
"geom_id": 120871858,
"energy": -23.43546897,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.44704
}
] |
[
[
[
-2.9037392139434814,
-0.4038360118865967,
-0.56651771068573
],
[
-2.5656018257141113,
-1.4231092929840088,
-0.78366619348526
],
[
-2.000499725341797,
0.28853628039360046,
0.25745096802711487
],
[
-0.7317302823066711,
0... | [
[
6,
1,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.469479560852051,
0,
0
],
[
0,
4.934208393096924,
0
],
[
0,
0,
3.406033515930176
]
]
] | [
{
"SMILES": "CO[C@H]1CCC(=O)[C@H]1C",
"geom_id": 120713524,
"energy": -29.23836352,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 7,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.26523
}
] |
[
[
[
2.0900487899780273,
0.7936142683029175,
0.10275081545114517
],
[
0.6493198871612549,
0.8363591432571411,
-0.42100808024406433
],
[
-0.38852497935295105,
1.3653171062469482,
0.5559988617897034
],
[
-0.2746295928955078,
... | [
[
6,
6,
6,
1,
6,
1,
1,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.998976707458496,
0,
0
],
[
0,
4.679610252380371,
0
],
[
0,
0,
3.033473014831543
]
]
] | [
{
"SMILES": "C1=C[C@@H]2OC[C@@H]2CCC1",
"geom_id": 122652527,
"energy": -27.2767253,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 5,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.95509
}
] |
[
[
[
-0.011728785932064056,
-1.6344704627990723,
1.2522932291030884
],
[
-0.07988080382347107,
-2.6874144077301025,
0.9909107089042664
],
[
-0.8527120351791382,
-1.4039216041564941,
1.901746153831482
],
[
0.9101789593696594,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1
]
] | [
[
[
5.465482711791992,
0,
0
],
[
0,
4.9220428466796875,
0
],
[
0,
0,
4.230034828186035
]
]
] | [
{
"SMILES": "CC1(C)[C@]2(C)C[C@@]1(O)C2",
"geom_id": 121177895,
"energy": -28.28213722,
"charge": 0,
"totalconfs": 84,
"uniqueconfs": 3,
"degeneracy": 49,
"relativeenergy": 0,
"boltzmannweight": 0.66104
}
] |
[
[
[
2.9279091358184814,
0.04281410202383995,
0.00009222810331266373
],
[
1.6091294288635254,
-0.05032296106219292,
0.000023904400222818367
],
[
0.9189209938049316,
-1.153922200202942,
-0.00003459700019448064
],
[
-0.368226647377... | [
[
8,
6,
7,
6,
6,
8,
8,
6,
1,
1,
8,
1
]
] | [
[
[
6.370365142822266,
0,
0
],
[
0,
2.3655295372009277,
0
],
[
0,
0,
1.7988030910491943
]
]
] | [
{
"SMILES": "Oc1nc2c(o1)OCO2",
"geom_id": 120495617,
"energy": -29.26383399,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.23490834236145,
-0.9183961749076843,
-0.49677881598472595
],
[
-1.174547791481018,
-0.6270291805267334,
0.3824799954891205
],
[
-0.6003257036209106,
0.792095959186554,
0.14072243869304657
],
[
0.7189191579818726,
0.... | [
[
8,
6,
6,
6,
6,
1,
8,
1,
6,
6,
7,
1,
1,
1
]
] | [
[
[
5.143524646759033,
0,
0
],
[
0,
4.461603164672852,
0
],
[
0,
0,
2.76320219039917
]
]
] | [
{
"SMILES": "C#C[C@]1(O)[C@@H](O)[C@H]1C#N",
"geom_id": 123265667,
"energy": -26.3110804,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 8,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.91181
}
] |
[
[
[
-2.566108226776123,
-0.475341260433197,
1.184323787689209
],
[
-2.542050361633301,
-1.5629844665527344,
1.18391752243042
],
[
-2.126133918762207,
-0.12328451871871948,
2.1150403022766113
],
[
-3.603466749191284,
-0.149... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
7.647795677185059,
0,
0
],
[
0,
4.1111555099487305,
0
],
[
0,
0,
4.296600341796875
]
]
] | [
{
"SMILES": "CC(C)(C)C#CCCO",
"geom_id": 121201523,
"energy": -28.27812515,
"charge": 0,
"totalconfs": 604,
"uniqueconfs": 5,
"degeneracy": 224,
"relativeenergy": 0,
"boltzmannweight": 0.8386
}
] |
[
[
[
-0.7793182134628296,
-2.022892951965332,
0.30496466159820557
],
[
-0.24950917065143585,
-0.9114487171173096,
-0.5809823870658875
],
[
0.8464550971984863,
0.006497368682175875,
-0.04502854496240616
],
[
2.2842602729797363,
... | [
[
6,
6,
6,
6,
1,
1,
1,
6,
6,
1,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.799067497253418,
0,
0
],
[
0,
4.700649261474609,
0
],
[
0,
0,
3.1214706897735596
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2O[C@@H]3[C@H]2[C@@]31C",
"geom_id": 120232894,
"energy": -24.07840786,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.3849096298217773,
-0.6436573266983032,
-0.07405739277601242
],
[
-1.0568923950195312,
-0.462169349193573,
-0.42898833751678467
],
[
-0.6073762774467468,
1.0037609338760376,
-0.5062536597251892
],
[
-0.05951580032706261,
... | [
[
8,
6,
6,
6,
1,
7,
6,
8,
6,
1,
1,
1,
1
]
] | [
[
[
4.8946757316589355,
0,
0
],
[
0,
3.164637565612793,
0
],
[
0,
0,
2.989598274230957
]
]
] | [
{
"SMILES": "O=C1[C@@H]2[C@@H](O)[C@H]3[C@@H]2N13",
"geom_id": 120537498,
"energy": -24.21988823,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.85835
}
] |
[
[
[
-1.7822990417480469,
-0.6121214032173157,
1.3747990131378174
],
[
-1.695249080657959,
-1.6874805688858032,
1.508360505104065
],
[
-0.8990199565887451,
-0.1280117630958557,
1.7876272201538086
],
[
-2.647557020187378,
-0... | [
[
6,
1,
1,
1,
6,
8,
1,
6,
7,
6,
7,
7,
7,
1,
1,
1,
1
]
] | [
[
[
5.358393669128418,
0,
0
],
[
0,
3.630218744277954,
0
],
[
0,
0,
3.9052460193634033
]
]
] | [
{
"SMILES": "C[C@@H](O)Cn1cnnn1",
"geom_id": 120278585,
"energy": -28.36474154,
"charge": 0,
"totalconfs": 58,
"uniqueconfs": 21,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.43337
}
] |
[
[
[
-2.3293516635894775,
-1.2407786846160889,
0.21292264759540558
],
[
-2.353473663330078,
-1.3041033744812012,
1.3000743389129639
],
[
-1.8655885457992554,
-2.141655683517456,
-0.1777959167957306
],
[
-3.350750207901001,
... | [
[
6,
1,
1,
1,
6,
6,
1,
6,
1,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
8,
1
]
] | [
[
[
6.0999650955200195,
0,
0
],
[
0,
4.191323757171631,
0
],
[
0,
0,
3.576643466949463
]
]
] | [
{
"SMILES": "C[C@@H](O)[C@H]1[C@@H]2C=C[C@H]1C2",
"geom_id": 121613071,
"energy": -27.24748382,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.76546
}
] |
[
[
[
2.967583417892456,
0.3967762291431427,
-0.13473989069461823
],
[
1.8530213832855225,
0.18011143803596497,
0.007069361861795187
],
[
0.45069625973701477,
-0.057305604219436646,
0.14681529998779297
],
[
0.05093253776431084,
... | [
[
7,
6,
6,
7,
1,
6,
1,
1,
6,
1,
6,
6,
1,
8,
1
]
] | [
[
[
4.9216461181640625,
0,
0
],
[
0,
4.757228374481201,
0
],
[
0,
0,
3.812260389328003
]
]
] | [
{
"SMILES": "N#C[C@]12NC[C@H]1[C@H]1O[C@H]12",
"geom_id": 123701875,
"energy": -25.69064181,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99136
}
] |
[
[
[
-1.0154794454574585,
-1.8893039226531982,
-0.2773806154727936
],
[
-0.2304604947566986,
-1.0152912139892578,
-0.03735256940126419
],
[
1.0823520421981812,
-1.2246142625808716,
0.1735069304704666
],
[
1.7507133483886719,
... | [
[
8,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.954549789428711,
0,
0
],
[
0,
3.9478189945220947,
0
],
[
0,
0,
2.7969956398010254
]
]
] | [
{
"SMILES": "O=C1O[C@H]2C[C@H]2[C@@]12CN2",
"geom_id": 121021362,
"energy": -27.43494795,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.4379711151123047,
1.0840479135513306,
-0.311314195394516
],
[
1.2139261960983276,
0.28356531262397766,
0.0020300415344536304
],
[
0.9062015414237976,
-0.31255584955215454,
1.3384921550750732
],
[
1.0089364051818848,
... | [
[
6,
6,
6,
6,
1,
6,
1,
6,
1,
6,
8,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.387165069580078,
0,
0
],
[
0,
4.1685709953308105,
0
],
[
0,
0,
3.8106496334075928
]
]
] | [
{
"SMILES": "C[C@]12C[C@H]1[C@H]1OC(=O)[C@H]12",
"geom_id": 122598021,
"energy": -27.14113114,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.382587432861328,
-0.6234833598136902,
0.1519952118396759
],
[
-2.967012882232666,
0.12958882749080658,
0.2928970754146576
],
[
-1.0676465034484863,
-0.15917548537254333,
0.029065975919365883
],
[
-0.1474350541830063,
... | [
[
8,
1,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.199268341064453,
0,
0
],
[
0,
4.442424774169922,
0
],
[
0,
0,
3.96087384223938
]
]
] | [
{
"SMILES": "O[C@]12C[C@@H]3C[C@@H]3[C@H](C1)C2",
"geom_id": 121488774,
"energy": -27.29030839,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.49509
}
] |
[
[
[
2.7124767303466797,
1.014697551727295,
0.0599885992705822
],
[
1.442084550857544,
0.26712748408317566,
-0.08891703188419342
],
[
1.3071403503417969,
-0.8579387664794922,
-0.6663128733634949
],
[
-0.038767408579587936,
... | [
[
6,
6,
7,
6,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.513521194458008,
0,
0
],
[
0,
4.042691230773926,
0
],
[
0,
0,
3.018709659576416
]
]
] | [
{
"SMILES": "C#C[C@@]12C[C@@H]1N=C(C)O2",
"geom_id": 120364116,
"energy": -25.45986926,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.7116334438323975,
-0.29574617743492126,
-0.4934433400630951
],
[
-2.580967903137207,
0.2660471200942993,
-1.42536199092865
],
[
-1.860907793045044,
0.18965435028076172,
0.5185409784317017
],
[
-0.4989085793495178,
0... | [
[
6,
1,
8,
6,
6,
6,
6,
7,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.690842628479004,
0,
0
],
[
0,
4.31067419052124,
0
],
[
0,
0,
3.8209495544433594
]
]
] | [
{
"SMILES": "COC12C=CCN(C1)C2",
"geom_id": 120780023,
"energy": -27.53530376,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.6741
}
] |
[
[
[
-0.37556686997413635,
-1.8190034627914429,
-0.8120558261871338
],
[
-1.4532147645950317,
-1.9605107307434082,
-0.786310613155365
],
[
0.11308365315198898,
-2.789501428604126,
-0.8172294497489929
],
[
-0.1076078712940216,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
6,
6,
7,
1,
1,
1,
1
]
] | [
[
[
6.263636589050293,
0,
0
],
[
0,
5.126560211181641,
0
],
[
0,
0,
3.2468624114990234
]
]
] | [
{
"SMILES": "C[C@H]1N=COC[C@H]1C#N",
"geom_id": 122852760,
"energy": -26.80083486,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.76468
}
] |
[
[
[
-2.652606964111328,
-0.7148010730743408,
0.7129225134849548
],
[
-2.5394577980041504,
0.16378620266914368,
-0.09076906740665436
],
[
-1.4261183738708496,
0.7350791096687317,
-0.4988768994808197
],
[
-0.18904922902584076,
... | [
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.9642558097839355,
0,
0
],
[
0,
4.358076095581055,
0
],
[
0,
0,
2.843111038208008
]
]
] | [
{
"SMILES": "O=CO[C@@H]1CC=CCC1",
"geom_id": 120584709,
"energy": -28.21189131,
"charge": 0,
"totalconfs": 15,
"uniqueconfs": 15,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.29212
}
] |
[
[
[
-2.327615976333618,
-1.4587088823318481,
-0.5887663960456848
],
[
-3.2275924682617188,
-2.023238182067871,
-0.3594866693019867
],
[
-2.473341226577759,
-0.9435528516769409,
-1.5353748798370361
],
[
-1.4975762367248535,
... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
8,
6,
8,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.187783718109131,
0,
0
],
[
0,
4.527367115020752,
0
],
[
0,
0,
3.006345748901367
]
]
] | [
{
"SMILES": "CCc1nnoc1OC",
"geom_id": 120104207,
"energy": -28.71501621,
"charge": 0,
"totalconfs": 40,
"uniqueconfs": 4,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.98432
}
] |
[
[
[
2.422909736633301,
0.1563320755958557,
1.264892578125
],
[
2.3979785442352295,
-0.9256312251091003,
1.373108983039856
],
[
3.4597582817077637,
0.4836524426937103,
1.2616047859191895
],
[
1.9188780784606934,
0.603529155... | [
[
6,
1,
1,
1,
6,
6,
7,
6,
6,
8,
1,
7,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
7.291098117828369,
0,
0
],
[
0,
3.8110194206237793,
0
],
[
0,
0,
4.289570331573486
]
]
] | [
{
"SMILES": "CC(C)c1nc(N)co1",
"geom_id": 120016650,
"energy": -27.86741488,
"charge": 0,
"totalconfs": 47,
"uniqueconfs": 5,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.40137
}
] |
[
[
[
-2.400306224822998,
0.9268949031829834,
0.03067891113460064
],
[
-1.5371623039245605,
1.365375280380249,
0.11574655026197433
],
[
-2.171199321746826,
-0.3662967085838318,
-0.4484230577945709
],
[
-1.8632594347000122,
-... | [
[
8,
1,
6,
1,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.424449920654297,
0,
0
],
[
0,
3.5306754112243652,
0
],
[
0,
0,
2.9298744201660156
]
]
] | [
{
"SMILES": "OCCc1c[nH]nn1",
"geom_id": 121292614,
"energy": -24.93253616,
"charge": 0,
"totalconfs": 19,
"uniqueconfs": 11,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.89636
}
] |
[
[
[
-2.462813138961792,
-0.7441652417182922,
-0.8750045895576477
],
[
-2.0986812114715576,
-1.7359347343444824,
-0.6181732416152954
],
[
-2.03517484664917,
-0.45216575264930725,
-1.832290768623352
],
[
-3.5440685749053955,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.940203666687012,
0,
0
],
[
0,
4.669543743133545,
0
],
[
0,
0,
3.4716055393218994
]
]
] | [
{
"SMILES": "CC[C@]12C[C@H]1COCO2",
"geom_id": 120102747,
"energy": -29.22742595,
"charge": 0,
"totalconfs": 31,
"uniqueconfs": 14,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.50859
}
] |
[
[
[
-2.18725323677063,
-1.1386407613754272,
-0.7026278972625732
],
[
-1.4930659532546997,
0.03728944808244705,
-0.05323212593793869
],
[
-0.06089414656162262,
-0.12254618853330612,
0.3444426357746124
],
[
-1.1080772876739502,
... | [
[
6,
6,
6,
6,
1,
1,
6,
6,
7,
1,
8,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.707226753234863,
0,
0
],
[
0,
4.253573417663574,
0
],
[
0,
0,
3.793323516845703
]
]
] | [
{
"SMILES": "CC1(C)C[C@@]12C[C]([NH])O2",
"geom_id": 120574563,
"energy": -27.54522087,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.7943242192268372,
0.874609649181366,
1.6676725149154663
],
[
1.6703141927719116,
1.3212543725967407,
1.9160255193710327
],
[
0.8129174709320068,
-0.0743594840168953,
2.0290260314941406
],
[
0.6224469542503357,
0.8596... | [
[
7,
1,
1,
6,
6,
6,
1,
1,
6,
6,
7,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.2748918533325195,
0,
0
],
[
0,
4.283252716064453,
0
],
[
0,
0,
3.958587646484375
]
]
] | [
{
"SMILES": "C#C[C@H](N)C1(C#N)CC1",
"geom_id": 120697829,
"energy": -24.76467399,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 9,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.47188
}
] |
[
[
[
1.757177710533142,
1.4456164836883545,
-0.7385334968566895
],
[
2.7772653102874756,
1.2359477281570435,
-0.43087342381477356
],
[
1.6482222080230713,
2.505862236022949,
-0.9474598169326782
],
[
1.5420843362808228,
0.88... | [
[
6,
1,
1,
1,
6,
1,
6,
8,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1,
8
]
] | [
[
[
6.129027366638184,
0,
0
],
[
0,
4.361656665802002,
0
],
[
0,
0,
3.5114922523498535
]
]
] | [
{
"SMILES": "C[C@@H]1O[C@H](C)[C@H](O)[C@@H]1O",
"geom_id": 120756171,
"energy": -31.1701454,
"charge": 0,
"totalconfs": 86,
"uniqueconfs": 8,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.73082
}
] |
[
[
[
-1.2321338653564453,
-1.6853482723236084,
0.31122127175331116
],
[
-1.6706427335739136,
-2.0405941009521484,
-0.5313581824302673
],
[
-1.915915608406067,
-1.6934624910354614,
1.060450792312622
],
[
-0.7145950198173523,
... | [
[
7,
1,
1,
6,
6,
7,
6,
6,
6,
8,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.011054992675781,
0,
0
],
[
0,
4.080484390258789,
0
],
[
0,
0,
3.960265636444092
]
]
] | [
{
"SMILES": "N#C[C@]1(N)C[C@@]2(O)C[C@@H]12",
"geom_id": 122870365,
"energy": -26.73962236,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 9,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.44557
}
] |
[
[
[
1.7185282707214355,
0.366303414106369,
1.300202488899231
],
[
1.0374757051467896,
1.050645351409912,
1.2167972326278687
],
[
2.121093988418579,
0.03286932781338692,
-0.00011510059994179755
],
[
0.9731594920158386,
-0.3... | [
[
8,
1,
6,
6,
6,
1,
1,
6,
1,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.360233306884766,
0,
0
],
[
0,
4.015615940093994,
0
],
[
0,
0,
3.401235342025757
]
]
] | [
{
"SMILES": "OC[C@H]1CCOCOC1",
"geom_id": 120989049,
"energy": -31.1643426,
"charge": 0,
"totalconfs": 88,
"uniqueconfs": 85,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.46999
}
] |
[
[
[
1.8233726024627686,
1.4305685758590698,
-0.5442765951156616
],
[
0.6085206270217896,
0.7396095991134644,
0.038782767951488495
],
[
0.5248603224754333,
-0.7454653978347778,
0.10769467800855637
],
[
0.6943174600601196,
0... | [
[
6,
6,
6,
7,
1,
6,
1,
1,
1,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.5667619705200195,
0,
0
],
[
0,
5.099325180053711,
0
],
[
0,
0,
3.3389830589294434
]
]
] | [
{
"SMILES": "C[C@@]12CCOC[C@]1(C)N2",
"geom_id": 116806526,
"energy": -28.59379085,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 3,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.93476
}
] |
[
[
[
2.825195074081421,
0.27561742067337036,
-0.00027406809385865927
],
[
1.4985381364822388,
0.09001623094081879,
0.000036234101571608335
],
[
0.69455486536026,
1.0849213600158691,
0.000027702599254553206
],
[
-0.679545104503631... | [
[
7,
6,
7,
6,
8,
6,
6,
8,
1,
9,
1,
1
]
] | [
[
[
5.840686798095703,
0,
0
],
[
0,
4.395893096923828,
0
],
[
0,
0,
0.0009457587148062885
]
]
] | [
{
"SMILES": "Nc1nc(=O)c(F)co1",
"geom_id": 120667396,
"energy": -28.79382432,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.2686488628387451,
-0.8232370615005493,
-1.179028034210205
],
[
-1.005491852760315,
-0.10661166161298752,
0.10982955992221832
],
[
-1.6533433198928833,
-0.1811690628528595,
1.1141782999038696
],
[
0.29590633511543274,
... | [
[
6,
6,
8,
6,
8,
6,
8,
1,
1,
1,
1
]
] | [
[
[
4.119297981262207,
0,
0
],
[
0,
3.3013792037963867,
0
],
[
0,
0,
3.3702778816223145
]
]
] | [
{
"SMILES": "CC(=O)C(=O)C=O",
"geom_id": 120869263,
"energy": -22.7205791,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.3964702785015106,
1.8446621894836426,
0.15346230566501617
],
[
0.2597443461418152,
0.32899969816207886,
0.10360066592693329
],
[
1.5621250867843628,
-0.250369131565094,
-0.14510102570056915
],
[
2.5984857082366943,
-... | [
[
6,
6,
6,
7,
7,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.382761478424072,
0,
0
],
[
0,
4.2991132736206055,
0
],
[
0,
0,
3.2807137966156006
]
]
] | [
{
"SMILES": "C[C@@]1(C#N)C[C@H]2CN21",
"geom_id": 119839949,
"energy": -22.6807289,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.4292593002319336,
-1.6086753606796265,
0.6132673025131226
],
[
-0.622529149055481,
-0.6349271535873413,
0.0696927011013031
],
[
-0.8604052662849426,
0.8300046920776367,
0.11455906927585602
],
[
-1.5877104997634888,
... | [
[
8,
6,
6,
8,
6,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1
]
] | [
[
[
5.826390266418457,
0,
0
],
[
0,
3.6257100105285645,
0
],
[
0,
0,
3.3878514766693115
]
]
] | [
{
"SMILES": "C#C[C@@H]1[C@@H]2CC(=O)[C@]12O",
"geom_id": 120416778,
"energy": -26.04747516,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.990872621536255,
-0.3724263310432434,
-0.17751111090183258
],
[
-2.9904329776763916,
-0.9676540493965149,
0.7372756600379944
],
[
-2.805173397064209,
-1.0361512899398804,
-1.0237246751785278
],
[
-3.938215970993042,
... | [
[
6,
1,
1,
1,
8,
6,
7,
6,
1,
1,
6,
7,
6,
7,
1,
1,
1,
1
]
] | [
[
[
6.7842912673950195,
0,
0
],
[
0,
4.92246675491333,
0
],
[
0,
0,
2.9777297973632812
]
]
] | [
{
"SMILES": "COC1=NCCN=CN1",
"geom_id": 120660988,
"energy": -28.13504591,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.0947129726409912,
1.9250059127807617,
0.615100085735321
],
[
1.953858733177185,
2.431185245513916,
0.18138690292835236
],
[
0.24911105632781982,
2.6078128814697266,
0.6067149639129639
],
[
1.3327171802520752,
1.66485... | [
[
6,
1,
1,
1,
6,
6,
7,
1,
6,
6,
8,
1,
6,
8,
1,
1
]
] | [
[
[
5.419869899749756,
0,
0
],
[
0,
4.910703182220459,
0
],
[
0,
0,
2.868891954421997
]
]
] | [
{
"SMILES": "C[C@@H](C#N)C(C=O)C=O",
"geom_id": 121098470,
"energy": -27.38168993,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 16,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30724
}
] |
[
[
[
-0.5325977802276611,
-1.9530713558197021,
0.5676682591438293
],
[
-1.0906416177749634,
-0.9139854311943054,
0.7414010167121887
],
[
-1.2334604263305664,
0.2296205759048462,
-0.25389987230300903
],
[
-2.108074188232422,
... | [
[
8,
6,
6,
8,
6,
6,
6,
6,
1,
8,
1,
1,
1
]
] | [
[
[
4.740896224975586,
0,
0
],
[
0,
4.497660160064697,
0
],
[
0,
0,
2.771669864654541
]
]
] | [
{
"SMILES": "C#C[C@@H]1O[C@@H]1C(=O)C=O",
"geom_id": 120574067,
"energy": -26.92257412,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.51068
}
] |
[
[
[
-2.1598055362701416,
-1.2188339233398438,
-0.3419928252696991
],
[
-2.012387752532959,
0.12472737580537796,
0.17675256729125977
],
[
-1.9350612163543701,
1.1130316257476807,
-0.8793270587921143
],
[
-1.8306310176849365,
... | [
[
6,
7,
6,
1,
1,
1,
6,
6,
7,
8,
7,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.416115760803223,
0,
0
],
[
0,
4.056384563446045,
0
],
[
0,
0,
3.4814157485961914
]
]
] | [
{
"SMILES": "CN(C)Cc1cnon1",
"geom_id": 119875132,
"energy": -28.04588852,
"charge": 0,
"totalconfs": 119,
"uniqueconfs": 5,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.451
}
] |
[
[
[
-2.189932107925415,
-1.4416338205337524,
-0.6816869378089905
],
[
-2.5586016178131104,
-0.5559288263320923,
-1.1944046020507812
],
[
-1.5356435775756836,
-1.9819391965866089,
-1.3620800971984863
],
[
-3.0369296073913574,
... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.72409200668335,
0,
0
],
[
0,
5.760461807250977,
0
],
[
0,
0,
2.6196327209472656
]
]
] | [
{
"SMILES": "CCc1c(C)n[nH]c1C",
"geom_id": 120994159,
"energy": -26.95657548,
"charge": 0,
"totalconfs": 77,
"uniqueconfs": 3,
"degeneracy": 54,
"relativeenergy": 0,
"boltzmannweight": 0.75189
}
] |
[
[
[
-1.0683565139770508,
-0.10625026375055313,
-1.235854148864746
],
[
-0.36702194809913635,
0.4098822772502899,
-1.884308934211731
],
[
-1.729892611503601,
-0.7603808045387268,
-1.7994695901870728
],
[
-1.7127820253372192,
... | [
[
6,
1,
1,
6,
1,
6,
8,
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.47182559967041,
0,
0
],
[
0,
4.099708557128906,
0
],
[
0,
0,
3.610647201538086
]
]
] | [
{
"SMILES": "C1CO[C@H]2[C@H]3C[C@]2(C1)C3",
"geom_id": 120523107,
"energy": -27.26050969,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99119
}
] |
[
[
[
-2.869988203048706,
-0.7040908336639404,
0.22424964606761932
],
[
-3.937432050704956,
-0.5549052357673645,
0.08485417813062668
],
[
-2.127577543258667,
0.6170576810836792,
0.06284113228321075
],
[
-0.713753342628479,
0... | [
[
6,
1,
6,
7,
6,
6,
6,
6,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.960850715637207,
0,
0
],
[
0,
4.22971248626709,
0
],
[
0,
0,
3.060335159301758
]
]
] | [
{
"SMILES": "CCN1[C@H]2C=C[C@@H](O)[C@H]21",
"geom_id": 122649711,
"energy": -27.53829151,
"charge": 0,
"totalconfs": 28,
"uniqueconfs": 10,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.559
}
] |
[
[
[
-3.088426351547241,
-0.001210258575156331,
-0.00005653449989040382
],
[
-1.8920742273330688,
-0.00981177482753992,
0.00008014240302145481
],
[
-0.45164763927459717,
-0.032206855714321136,
0.000021485500838025473
],
[
0.13324... | [
[
6,
6,
6,
8,
6,
1,
6,
1,
6,
1,
6,
1,
1,
8,
1
]
] | [
[
[
6.676400184631348,
0,
0
],
[
0,
2.9359636306762695,
0
],
[
0,
0,
2.8206939697265625
]
]
] | [
{
"SMILES": "C#C[C@]12C[C@@H]3[C@H](O1)[C@@H]3O2",
"geom_id": 120251595,
"energy": -26.08200897,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.9930187463760376,
-1.3329180479049683,
-0.24929259717464447
],
[
-1.300439476966858,
-0.3608165681362152,
-0.14644216001033783
],
[
-0.560809314250946,
0.36324551701545715,
-1.2509558200836182
],
[
-0.07105737924575806,
... | [
[
8,
6,
6,
1,
1,
6,
1,
6,
6,
6,
1,
1,
1,
8,
6,
1,
1
]
] | [
[
[
4.3470892906188965,
0,
0
],
[
0,
5.180840969085693,
0
],
[
0,
0,
3.75238037109375
]
]
] | [
{
"SMILES": "C#CC[C@H]1CC(=O)CO1",
"geom_id": 121026159,
"energy": -27.12144977,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 6,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.37513
}
] |
[
[
[
-0.8796977996826172,
-1.4810311794281006,
-0.12564435601234436
],
[
0.384565144777298,
-0.6948427557945251,
-0.03601815924048424
],
[
0.22499598562717438,
0.6603749394416809,
-0.19973020255565643
],
[
1.496293067932129,
... | [
[
6,
6,
6,
6,
6,
7,
1,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.3273468017578125,
0,
0
],
[
0,
4.4716081619262695,
0
],
[
0,
0,
1.8541216850280762
]
]
] | [
{
"SMILES": "c1cc2c([nH]1)C[C@H]1N[C@@H]21",
"geom_id": 120335301,
"energy": -24.87332929,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.4133903980255127,
1.1953922510147095,
-0.12703341245651245
],
[
2.1844289302825928,
1.956709861755371,
-0.8666736483573914
],
[
3.4609036445617676,
0.9171425700187683,
-0.21898464858531952
],
[
1.5330830812454224,
-0... | [
[
6,
1,
1,
6,
6,
6,
7,
7,
6,
1,
1,
7,
1,
1,
1,
8,
1,
1
]
] | [
[
[
6.476807117462158,
0,
0
],
[
0,
5.068160533905029,
0
],
[
0,
0,
2.770714044570923
]
]
] | [
{
"SMILES": "C[C@@H](O)c1cn[nH]c1N",
"geom_id": 114357815,
"energy": -28.11238108,
"charge": 0,
"totalconfs": 52,
"uniqueconfs": 10,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.31255
}
] |
[
[
[
-2.107590675354004,
-1.552971363067627,
-0.2788948714733124
],
[
-1.8933066129684448,
-0.4816182851791382,
0.22112035751342773
],
[
-0.6002320647239685,
0.2037421315908432,
0.18728743493556976
],
[
-0.14939653873443604,
... | [
[
8,
6,
6,
6,
7,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1
]
] | [
[
[
5.225366115570068,
0,
0
],
[
0,
3.332627296447754,
0
],
[
0,
0,
3.9373598098754883
]
]
] | [
{
"SMILES": "N#C[C@@H]1CN2C[C@]12C=O",
"geom_id": 122921927,
"energy": -25.70570122,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.94646
}
] |
[
[
[
-1.7651251554489136,
-8.037000043259468e-7,
-1.3903347253799438
],
[
-1.1664597988128662,
1.1630000074092095e-7,
-0.3586765229701996
],
[
-0.5963599681854248,
-1.0338915586471558,
0.5879202485084534
],
[
0.6836094260215759,
... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.267560958862305,
0,
0
],
[
0,
4.732868194580078,
0
],
[
0,
0,
2.937610149383545
]
]
] | [
{
"SMILES": "O=C1[C@@H]2CC=CC[C@H]1O2",
"geom_id": 121138526,
"energy": -27.1431377,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.006639527622610331,
-2.098237991333008,
0.3471321165561676
],
[
0.6704491376876831,
-0.8046100735664368,
0.12186799943447113
],
[
1.9005930423736572,
-0.6762835383415222,
-0.2899245619773865
],
[
2.1578001976013184,
... | [
[
6,
6,
7,
8,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.154964447021484,
0,
0
],
[
0,
4.944888114929199,
0
],
[
0,
0,
2.5394721031188965
]
]
] | [
{
"SMILES": "Cc1nonc1CC#N",
"geom_id": 122558908,
"energy": -25.97815035,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.5762983560562134,
-1.7230195999145508,
0.0005223057232797146
],
[
-1.3018394708633423,
-0.23470962047576904,
0.00007555940101156011
],
[
0.11224822700023651,
0.23497982323169708,
0.0005668979720212519
],
[
0.3500801622867... | [
[
6,
6,
6,
7,
1,
7,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.108131408691406,
0,
0
],
[
0,
3.930577516555786,
0
],
[
0,
0,
2.5346341133117676
]
]
] | [
{
"SMILES": "CC1(C(=N)NC=O)CC1",
"geom_id": 120156146,
"energy": -27.82504229,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.4751
}
] |
[
[
[
-2.6125292778015137,
-1.1450676918029785,
0.0478389672935009
],
[
-1.2067556381225586,
-1.055783748626709,
-0.26006171107292175
],
[
-0.5378979444503784,
0.09879965335130692,
-0.08375965803861618
],
[
-1.0564411878585815,
... | [
[
6,
7,
6,
7,
8,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.979365348815918,
0,
0
],
[
0,
4.932624816894531,
0
],
[
0,
0,
2.8117921352386475
]
]
] | [
{
"SMILES": "CNc1nonc1CN",
"geom_id": 120339485,
"energy": -28.32112946,
"charge": 0,
"totalconfs": 122,
"uniqueconfs": 16,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.76676
}
] |
[
[
[
-3.022345781326294,
-0.6184768080711365,
0.018315201625227928
],
[
-1.6214313507080078,
-0.9513666033744812,
0.08675936609506607
],
[
-0.44217348098754883,
-1.1703824996948242,
0.1428232491016388
],
[
0.972044825553894,
... | [
[
6,
6,
6,
6,
6,
7,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.290946960449219,
0,
0
],
[
0,
4.422140121459961,
0
],
[
0,
0,
2.9587559700012207
]
]
] | [
{
"SMILES": "CC#C[C@H]1N[C@H]1CC=O",
"geom_id": 121311762,
"energy": -26.45019554,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.3729
}
] |
[
[
[
-2.6941018104553223,
-0.15724404156208038,
-0.6802095770835876
],
[
-3.061232566833496,
-0.272492915391922,
0.33670178055763245
],
[
-3.4320454597473145,
0.39456692337989807,
-1.2582557201385498
],
[
-2.587907552719116,
... | [
[
6,
1,
1,
1,
6,
1,
1,
6,
8,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
6,
1,
1,
1,
1
]
] | [
[
[
6.452280044555664,
0,
0
],
[
0,
5.1123433113098145,
0
],
[
0,
0,
3.5445427894592285
]
]
] | [
{
"SMILES": "CC[C@@]1(O)CCC[C@H]1C",
"geom_id": 121319184,
"energy": -29.37482215,
"charge": 0,
"totalconfs": 219,
"uniqueconfs": 32,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.15018
}
] |
[
[
[
-2.002594232559204,
-0.6430083513259888,
0.7721114158630371
],
[
-1.2646287679672241,
-0.1544550508260727,
-0.4704364538192749
],
[
0.01242140680551529,
-0.9572243690490723,
-0.712294340133667
],
[
1.0806450843811035,
... | [
[
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.050177097320557,
0,
0
],
[
0,
3.8180010318756104,
0
],
[
0,
0,
3.4103963375091553
]
]
] | [
{
"SMILES": "C[C@H]1COC(=O)C1",
"geom_id": 120896262,
"energy": -22.93845403,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.57445
}
] |
[
[
[
-1.8352636098861694,
-1.844378113746643,
-0.19358135759830475
],
[
-1.2431679964065552,
-0.5080913305282593,
-0.5556538701057434
],
[
-0.0315297432243824,
0.0088315075263381,
0.11847126483917236
],
[
-1.3212858438491821,
... | [
[
6,
6,
6,
7,
6,
1,
1,
1,
6,
6,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.848191261291504,
0,
0
],
[
0,
5.229558944702148,
0
],
[
0,
0,
3.76655912399292
]
]
] | [
{
"SMILES": "C[C@H]1N(C)[C@@]12C[C@H]1O[C@H]12",
"geom_id": 120979141,
"energy": -27.51739596,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.93292
}
] |
[
[
[
-2.791024684906006,
-0.5764414668083191,
0.20995526015758514
],
[
-2.7123661041259766,
-0.7509161233901978,
1.1551339626312256
],
[
-1.5387892723083496,
-0.1328374594449997,
-0.26682841777801514
],
[
-0.45179539918899536,
... | [
[
8,
1,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.849859237670898,
0,
0
],
[
0,
4.743627071380615,
0
],
[
0,
0,
3.4004294872283936
]
]
] | [
{
"SMILES": "O[C@H]1CC[C@H]2CC[C@H]2C1",
"geom_id": 119769181,
"energy": -28.33907671,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 15,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.42969
}
] |
[
[
[
-2.965768337249756,
-0.1836603879928589,
-0.6746116876602173
],
[
-1.7222120761871338,
-0.9042484760284424,
-0.17057950794696808
],
[
-0.482200562953949,
-0.018138112500309944,
-0.281826913356781
],
[
-0.5543184876441956,
... | [
[
6,
6,
6,
6,
8,
1,
1,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.693051815032959,
0,
0
],
[
0,
4.059733867645264,
0
],
[
0,
0,
3.3160009384155273
]
]
] | [
{
"SMILES": "C#CC(=O)[C@H](C=O)CC",
"geom_id": 120870742,
"energy": -27.0885109,
"charge": 0,
"totalconfs": 56,
"uniqueconfs": 20,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.2788
}
] |
[
[
[
-3.103362560272217,
-0.3721314072608948,
-0.14697353541851044
],
[
-3.1288211345672607,
0.44138604402542114,
-0.6640245318412781
],
[
-1.7693551778793335,
-0.8126046061515808,
-0.08901315927505493
],
[
-0.8549528121948242,
... | [
[
8,
1,
6,
6,
7,
6,
6,
1,
6,
8,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.161374568939209,
0,
0
],
[
0,
3.9003772735595703,
0
],
[
0,
0,
3.8190224170684814
]
]
] | [
{
"SMILES": "OC[C@H]1[C@H]2[C@H](O)[C@@H]3[C@H]2N31",
"geom_id": 119776201,
"energy": -28.40429375,
"charge": 0,
"totalconfs": 26,
"uniqueconfs": 24,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.45526
}
] |
[
[
[
2.0111420154571533,
0.05376632884144783,
-1.0129728317260742
],
[
0.8993629813194275,
-0.3960146903991699,
-0.07911372929811478
],
[
0.7169099450111389,
-1.8119112253189087,
-0.2200557440519333
],
[
0.5294223427772522,
... | [
[
6,
6,
7,
1,
1,
6,
1,
1,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.412583351135254,
0,
0
],
[
0,
4.493870258331299,
0
],
[
0,
0,
4.179184913635254
]
]
] | [
{
"SMILES": "C[C@]1(C#N)OC[C@@]1(C)N",
"geom_id": 121611291,
"energy": -27.79137539,
"charge": 0,
"totalconfs": 53,
"uniqueconfs": 3,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.78743
}
] |
[
[
[
1.8082847595214844,
1.4151086807250977,
-0.29314422607421875
],
[
1.4219075441360474,
-0.040802594274282455,
-0.16050298511981964
],
[
2.483125925064087,
-1.0751415491104126,
-0.40666136145591736
],
[
1.9833606481552124,
... | [
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.791176795959473,
0,
0
],
[
0,
4.041513442993164,
0
],
[
0,
0,
3.293978214263916
]
]
] | [
{
"SMILES": "C#C[C@H](O)CC1(C)CC1",
"geom_id": 121095512,
"energy": -27.21742759,
"charge": 0,
"totalconfs": 98,
"uniqueconfs": 38,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.22454
}
] |
[
[
[
-2.172672986984253,
-0.06858684867620468,
-1.0248336791992188
],
[
-1.4458723068237305,
-0.43743693828582764,
0.2577795088291168
],
[
-0.3422965109348297,
-1.3788694143295288,
0.04077626019716263
],
[
-0.4521096646785736,
... | [
[
6,
6,
7,
1,
6,
6,
7,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.531289100646973,
0,
0
],
[
0,
4.08795166015625,
0
],
[
0,
0,
3.6727027893066406
]
]
] | [
{
"SMILES": "C[C@H]1N[C@@H](C#N)[C@H]1O",
"geom_id": 120023402,
"energy": -24.62566788,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.99006
}
] |
[
[
[
-1.2776648998260498,
-1.2321436405181885,
-1.2628456354141235
],
[
-1.080519676208496,
-0.14853383600711823,
-0.22641324996948242
],
[
-0.14092719554901123,
0.9302729964256287,
-0.6784517765045166
],
[
0.5800620913505554,
... | [
[
6,
6,
6,
7,
1,
6,
6,
7,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.494857311248779,
0,
0
],
[
0,
4.60746955871582,
0
],
[
0,
0,
4.082726955413818
]
]
] | [
{
"SMILES": "CC1([C@H]2N[C@H]2C#N)CC1",
"geom_id": 120118422,
"energy": -25.84069991,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.78326
}
] |
[
[
[
3.0410287380218506,
0.44191062450408936,
0.9775391817092896
],
[
2.699305772781372,
-0.1058536097407341,
-0.4083222448825836
],
[
1.4862372875213623,
-0.898694634437561,
-0.44417789578437805
],
[
0.28354203701019287,
-... | [
[
6,
6,
7,
6,
6,
7,
6,
7,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.618292808532715,
0,
0
],
[
0,
3.83730149269104,
0
],
[
0,
0,
2.795360803604126
]
]
] | [
{
"SMILES": "CCNc1cnc(O)[nH]1",
"geom_id": 120606236,
"energy": -28.14572114,
"charge": 0,
"totalconfs": 49,
"uniqueconfs": 13,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.46977
}
] |
[
[
[
-1.619238257408142,
-1.8073325157165527,
0.2556901276111603
],
[
-0.18192802369594574,
-1.3309565782546997,
0.3140479624271393
],
[
0.46314096450805664,
-2.1101059913635254,
0.7243858575820923
],
[
0.44902023673057556,
... | [
[
6,
6,
1,
6,
7,
6,
8,
6,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
4.795317649841309,
0,
0
],
[
0,
4.663315773010254,
0
],
[
0,
0,
4.080255508422852
]
]
] | [
{
"SMILES": "C[C@@H]1[C@@H]2C(=O)N[C@H]1C2=O",
"geom_id": 121024476,
"energy": -27.44280215,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.2181901931762695,
-1.5327316522598267,
-0.01332484744489193
],
[
-1.2441246509552002,
-0.4166374206542969,
-0.004997474607080221
],
[
0.13779465854167938,
-0.3938668668270111,
-0.013512306846678257
],
[
1.0991014242172241... | [
[
6,
6,
6,
6,
8,
1,
6,
7,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.6748504638671875,
0,
0
],
[
0,
4.988272666931152,
0
],
[
0,
0,
1.7633349895477295
]
]
] | [
{
"SMILES": "Cc1onc(N)c1C=O",
"geom_id": 120545617,
"energy": -27.69516457,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.94973
}
] |
[
[
[
-3.329456090927124,
-0.2083803117275238,
-0.8072883486747742
],
[
-3.249025821685791,
0.8098880052566528,
-1.179824709892273
],
[
-4.38124942779541,
-0.44388872385025024,
-0.6642338633537292
],
[
-2.921659231185913,
-0... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
8,
1,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.721864700317383,
0,
0
],
[
0,
4.158752918243408,
0
],
[
0,
0,
2.8133537769317627
]
]
] | [
{
"SMILES": "CCc1ccn(C=O)c1",
"geom_id": 120346680,
"energy": -26.56303949,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 3,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.70187
}
] |
[
[
[
2.727783203125,
0.10088212043046951,
-0.9125155210494995
],
[
3.648937702178955,
0.6620897650718689,
-0.778531014919281
],
[
2.9603118896484375,
-0.9475257396697998,
-1.072957158088684
],
[
2.205976963043213,
0.4766134... | [
[
6,
1,
1,
1,
6,
8,
1,
6,
8,
7,
1,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
7.375123023986816,
0,
0
],
[
0,
3.7688441276550293,
0
],
[
0,
0,
3.2949328422546387
]
]
] | [
{
"SMILES": "C[C@@H](O)C(=O)NCC=O",
"geom_id": 120444356,
"energy": -30.39823612,
"charge": 0,
"totalconfs": 84,
"uniqueconfs": 31,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.19512
}
] |
[
[
[
-3.0587401390075684,
-1.055054783821106,
0.5074414014816284
],
[
-3.0204951763153076,
-1.9329549074172974,
-0.13129806518554688
],
[
-4.093277931213379,
-0.8412378430366516,
0.762392520904541
],
[
-2.506420850753784,
-... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
6,
6,
7,
1,
1,
1
]
] | [
[
[
6.512662887573242,
0,
0
],
[
0,
4.326208114624023,
0
],
[
0,
0,
3.0652823448181152
]
]
] | [
{
"SMILES": "CCN=C1OC[C@H]1C#N",
"geom_id": 121546902,
"energy": -26.77010026,
"charge": 0,
"totalconfs": 20,
"uniqueconfs": 8,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30446
}
] |
[
[
[
-3.110905408859253,
-0.7319400310516357,
0.10282106697559357
],
[
-3.5027966499328613,
0.2781299352645874,
0.009035508148372173
],
[
-3.016968011856079,
-0.9663633108139038,
1.1606333255767822
],
[
-3.8223187923431396,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.644623756408691,
0,
0
],
[
0,
4.057868480682373,
0
],
[
0,
0,
3.74896240234375
]
]
] | [
{
"SMILES": "CC[C@@]12CC[C@]1(CC)C2",
"geom_id": 121496768,
"energy": -27.40415733,
"charge": 0,
"totalconfs": 91,
"uniqueconfs": 11,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.39121
}
] |
[
[
[
-1.9698326587677002,
-1.4008197784423828,
0.2142728716135025
],
[
-1.92259681224823,
0.08453363180160522,
0.034907881170511246
],
[
-2.886216163635254,
0.8048771023750305,
0.09294046461582184
],
[
-0.5389559268951416,
... | [
[
6,
6,
8,
6,
1,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.754751205444336,
0,
0
],
[
0,
3.4217796325683594,
0
],
[
0,
0,
3.094796657562256
]
]
] | [
{
"SMILES": "CC(=O)COC1CC1",
"geom_id": 120629233,
"energy": -26.03222346,
"charge": 0,
"totalconfs": 88,
"uniqueconfs": 28,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.2554
}
] |
[
[
[
2.530092477798462,
0.5849712491035461,
-0.33400189876556396
],
[
1.5795543193817139,
-0.03896861523389816,
0.05102664232254028
],
[
1.3707985877990723,
-0.9892112016677856,
0.8066649436950684
],
[
0.07782572507858276,
... | [
[
8,
6,
8,
6,
6,
1,
6,
1,
7,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.308260917663574,
0,
0
],
[
0,
3.8980846405029297,
0
],
[
0,
0,
3.1618337631225586
]
]
] | [
{
"SMILES": "O=C([O])C1=CC[NH2]C1",
"geom_id": 120241868,
"energy": -25.2374739,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 1,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.2274253368377686,
-0.00008063400309765711,
0.0000052431000767683145
],
[
-1.0323115587234497,
-0.00007267790351761505,
-0.000018772199837258086
],
[
-0.01232174877077341,
0.7716795206069946,
-0.8316956758499146
],
[
-0.30... | [
[
8,
6,
6,
1,
7,
1,
6,
1,
6,
7,
1,
6,
1,
1
]
] | [
[
[
4.196898460388184,
0,
0
],
[
0,
4.084327697753906,
0
],
[
0,
0,
3.470444679260254
]
]
] | [
{
"SMILES": "O=C1[C@H]2N[C@H]3[C@@H]1N[C@@H]23",
"geom_id": 123364816,
"energy": -23.59023855,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99932
}
] |
[
[
[
-2.2381367683410645,
-0.5992128252983093,
0.7860313057899475
],
[
-1.5239497423171997,
-0.8086289167404175,
1.4026429653167725
],
[
-1.660966396331787,
-0.2854214906692505,
-0.4565236568450928
],
[
-1.2692738771438599,
... | [
[
8,
1,
6,
6,
1,
1,
6,
1,
1,
8,
6,
7,
1,
8,
6,
1,
1,
1
]
] | [
[
[
5.804448127746582,
0,
0
],
[
0,
4.895328521728516,
0
],
[
0,
0,
3.102717876434326
]
]
] | [
{
"SMILES": "[NH][C]1OCC[C@H](O)CO1",
"geom_id": 122812090,
"energy": -30.41108671,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 17,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.3604
}
] |
[
[
[
-1.4734983444213867,
-2.0021986961364746,
-0.05417894944548607
],
[
-1.2233364582061768,
-0.6359971761703491,
0.010488801635801792
],
[
-2.136265754699707,
0.39783039689064026,
-0.012609903700649738
],
[
-1.4181779623031616,... | [
[
7,
6,
6,
7,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.44875955581665,
0,
0
],
[
0,
5.056370258331299,
0
],
[
0,
0,
2.3601908683776855
]
]
] | [
{
"SMILES": "Nc1c[nH]nc1[C@H]1CN1",
"geom_id": 120538701,
"energy": -26.42393097,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 4,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.93858
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.