position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-2.24004864692688,
-1.2519620656967163,
0.006150821689516306
],
[
-1.3910431861877441,
-0.18286243081092834,
0.002130130771547556
],
[
-1.6078089475631714,
1.1666544675827026,
0.009297068230807781
],
[
-0.3377687931060791,
... | [
[
8,
6,
6,
6,
6,
7,
6,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.051733016967773,
0,
0
],
[
0,
5.038347244262695,
0
],
[
0,
0,
1.9935927391052246
]
]
] | [
{
"SMILES": "Oc1ccc2n1CCO2",
"geom_id": 121096749,
"energy": -27.47202667,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.97454
}
] |
[
[
[
-0.8397969603538513,
-2.0590336322784424,
-0.07366862148046494
],
[
-0.9478830099105835,
-0.7092561721801758,
0.007192851975560188
],
[
0.06438316404819489,
0.24133740365505219,
-0.02367531694471836
],
[
-0.4866999685764313,... | [
[
7,
6,
6,
7,
6,
7,
1,
1,
1,
6,
8,
8,
1,
1
]
] | [
[
[
5.3017497062683105,
0,
0
],
[
0,
4.744818687438965,
0
],
[
0,
0,
0.4217250347137451
]
]
] | [
{
"SMILES": "NC1=C(C([O])=O)NCN1",
"geom_id": 120957803,
"energy": -28.03406523,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.82512
}
] |
[
[
[
-3.638613700866699,
-0.4161595106124878,
-0.19464947283267975
],
[
-2.289940357208252,
0.10304037481546402,
-0.17026950418949127
],
[
-1.1758408546447754,
0.5464873313903809,
-0.19267599284648895
],
[
0.19252991676330566,
... | [
[
6,
6,
6,
6,
7,
1,
1,
1,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.447432518005371,
0,
0
],
[
0,
4.216815948486328,
0
],
[
0,
0,
3.6137406826019287
]
]
] | [
{
"SMILES": "CC#C[C@@H](N)[C@@H](N)C#N",
"geom_id": 119866991,
"energy": -26.07633537,
"charge": 0,
"totalconfs": 139,
"uniqueconfs": 25,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.46969
}
] |
[
[
[
-2.2936625480651855,
-0.0677514299750328,
-0.0000018903000409409287
],
[
-2.9116060733795166,
-0.17746497690677643,
0.8943163156509399
],
[
-2.911712408065796,
-0.17745156586170197,
-0.8942702412605286
],
[
-1.33158135414123... | [
[
6,
1,
1,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
6,
1,
8
]
] | [
[
[
5.615968704223633,
0,
0
],
[
0,
3.0820744037628174,
0
],
[
0,
0,
3.931837558746338
]
]
] | [
{
"SMILES": "C1C[C@]2(O1)[C@@H]1C[C@H]2O1",
"geom_id": 120759269,
"energy": -24.94528812,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.437626600265503,
-0.02208160050213337,
0.502690315246582
],
[
-0.9225025773048401,
-0.0028845418710261583,
0.5880973935127258
],
[
-0.6164438128471375,
-0.006222208496183157,
1.6375564336776733
],
[
-0.2019374966621399,
... | [
[
6,
6,
1,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.725149631500244,
0,
0
],
[
0,
4.175599098205566,
0
],
[
0,
0,
3.6984190940856934
]
]
] | [
{
"SMILES": "C[C@@H]1[C@H]2C=CC[C@@H]1C2",
"geom_id": 121489355,
"energy": -23.22159769,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.3551426827907562,
-2.0424797534942627,
0.0657450333237648
],
[
0.38034266233444214,
-0.7266690731048584,
0.039147213101387024
],
[
-0.37865370512008667,
0.5387983918190002,
0.4880024492740631
],
[
-1.656703233718872,
... | [
[
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.690174102783203,
0,
0
],
[
0,
5.151628494262695,
0
],
[
0,
0,
3.8405838012695312
]
]
] | [
{
"SMILES": "C[C@]12C[C@H](C[C@H]1CO)C2",
"geom_id": 123894816,
"energy": -28.32451903,
"charge": 0,
"totalconfs": 24,
"uniqueconfs": 8,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.32845
}
] |
[
[
[
-2.3231921195983887,
-1.4002556800842285,
-0.2692657709121704
],
[
-3.212143898010254,
-0.9741823673248291,
-0.7252535820007324
],
[
-2.0443243980407715,
-2.302368402481079,
-0.8061922788619995
],
[
-2.5379557609558105,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.644528388977051,
0,
0
],
[
0,
5.279664993286133,
0
],
[
0,
0,
2.9279489517211914
]
]
] | [
{
"SMILES": "C[C@H]1CC=CNC(=O)O1",
"geom_id": 120211728,
"energy": -28.50442657,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.56723
}
] |
[
[
[
-2.1283531188964844,
-0.003969808574765921,
0.14104196429252625
],
[
-1.268089771270752,
-1.1597342491149902,
-0.13064754009246826
],
[
0.03451314941048622,
-0.7237919569015503,
-0.01910509169101715
],
[
1.356486201286316,
... | [
[
6,
7,
6,
6,
7,
7,
7,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.072518348693848,
0,
0
],
[
0,
4.071565628051758,
0
],
[
0,
0,
2.22987961769104
]
]
] | [
{
"SMILES": "c1nnn2c1NCC2",
"geom_id": 121063195,
"energy": -23.28912726,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.5105643272399902,
0.675595223903656,
0.48744529485702515
],
[
2.9932637214660645,
-0.01973753422498703,
1.1703386306762695
],
[
2.928759813308716,
0.5315825939178467,
-0.5057834386825562
],
[
2.7443583011627197,
1.68... | [
[
6,
1,
1,
1,
6,
6,
1,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.612888336181641,
0,
0
],
[
0,
4.94854736328125,
0
],
[
0,
0,
3.3701982498168945
]
]
] | [
{
"SMILES": "C[C@H]1CCN=CO[C@H]1C",
"geom_id": 120987013,
"energy": -28.60826631,
"charge": 0,
"totalconfs": 55,
"uniqueconfs": 7,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.38973
}
] |
[
[
[
-2.5417511463165283,
-0.9487355351448059,
0.16916538774967194
],
[
-2.9320805072784424,
-0.0921446904540062,
-0.37628185749053955
],
[
-1.1252739429473877,
-1.2814805507659912,
-0.2831297218799591
],
[
-0.17423728108406067,
... | [
[
6,
1,
6,
6,
6,
8,
1,
7,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.313863277435303,
0,
0
],
[
0,
4.380795001983643,
0
],
[
0,
0,
3.701246738433838
]
]
] | [
{
"SMILES": "CC[C@@]1(C=O)NCC1=O",
"geom_id": 120638701,
"energy": -28.43561013,
"charge": 0,
"totalconfs": 20,
"uniqueconfs": 8,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49676
}
] |
[
[
[
-1.6570500135421753,
-1.8464313745498657,
-0.4963250756263733
],
[
-1.3581115007400513,
-2.8497912883758545,
-0.20773349702358246
],
[
-2.738351345062256,
-1.7556020021438599,
-0.444753497838974
],
[
-1.3328094482421875,
... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
8,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.821624755859375,
0,
0
],
[
0,
5.045620918273926,
0
],
[
0,
0,
2.9935522079467773
]
]
] | [
{
"SMILES": "C[C@H]1N=C(CO)NC1=O",
"geom_id": 121555189,
"energy": -28.77589004,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.67354
}
] |
[
[
[
-3.0117340087890625,
1.0523438453674316,
-0.127934530377388
],
[
-2.3337039947509766,
-0.11653727293014526,
0.005864863283932209
],
[
-2.8728132247924805,
-1.193912148475647,
0.1250379979610443
],
[
-0.9007901549339294,
... | [
[
7,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
7.432467937469482,
0,
0
],
[
0,
3.7240138053894043,
0
],
[
0,
0,
2.650834083557129
]
]
] | [
{
"SMILES": "NC(=O)C#CC1(O)CC1",
"geom_id": 123359688,
"energy": -27.3769948,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 6,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.46999
}
] |
[
[
[
2.7121169567108154,
0.08623101562261581,
1.1193822622299194
],
[
1.6790893077850342,
-0.10550456494092941,
0.035559289157390594
],
[
1.758908748626709,
-0.9781746864318848,
-0.799964189529419
],
[
0.5471451878547668,
0... | [
[
6,
6,
8,
6,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.916515350341797,
0,
0
],
[
0,
4.054781913757324,
0
],
[
0,
0,
4.188426494598389
]
]
] | [
{
"SMILES": "CC(=O)[C@H]1C[C@@]12CCO2",
"geom_id": 120453358,
"energy": -28.169743,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.983
}
] |
[
[
[
3.3568906784057617,
0.46523451805114746,
0.000014435199773288332
],
[
2.249483823776245,
0.1596997231245041,
-0.000009075600246433169
],
[
0.8974094986915588,
-0.1833585500717163,
-0.000019292499928269535
],
[
0.294678509235... | [
[
7,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
6,
1,
6,
1,
1
]
] | [
[
[
6.731225967407227,
0,
0
],
[
0,
4.222744941711426,
0
],
[
0,
0,
4.040497303009033
]
]
] | [
{
"SMILES": "N#CC1=C[C@H]2[C@@H]3C[C@H]2[C@H]13",
"geom_id": 123791355,
"energy": -23.4907809,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.0875847339630127,
-0.12847791612148285,
1.262006163597107
],
[
3.1506550312042236,
0.1003635823726654,
1.2735636234283447
],
[
1.6297303438186646,
0.30886027216911316,
2.1464624404907227
],
[
1.9657397270202637,
-1.2... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
7,
6,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.124637603759766,
0,
0
],
[
0,
3.588385581970215,
0
],
[
0,
0,
4.302783966064453
]
]
] | [
{
"SMILES": "CC(C)c1cn[nH]n1",
"geom_id": 121301525,
"energy": -24.0431993,
"charge": 0,
"totalconfs": 21,
"uniqueconfs": 4,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.56529
}
] |
[
[
[
-2.8943424224853516,
-0.7318925261497498,
-0.3672317564487457
],
[
-2.056689977645874,
0.5208438038825989,
-0.4253711700439453
],
[
-1.617738962173462,
1.2104650735855103,
0.766875147819519
],
[
-1.841611385345459,
0.7... | [
[
6,
6,
7,
1,
6,
6,
7,
1,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.10344123840332,
0,
0
],
[
0,
2.7251648902893066,
0
],
[
0,
0,
2.9479219913482666
]
]
] | [
{
"SMILES": "C[C@H]1N[C@H]1[C@H]1N[C@H]1C=O",
"geom_id": 120476684,
"energy": -27.77682857,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.99362
}
] |
[
[
[
-1.1596722602844238,
-1.468751311302185,
0.6941701769828796
],
[
0.049597691744565964,
-0.7307437062263489,
0.21998241543769836
],
[
1.384339690208435,
-1.1864184141159058,
-0.1934663951396942
],
[
2.1982786655426025,
... | [
[
6,
6,
6,
6,
6,
1,
1,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.9937334060668945,
0,
0
],
[
0,
4.329313278198242,
0
],
[
0,
0,
3.449235677719116
]
]
] | [
{
"SMILES": "C1=C[C@]23C[C@H]2CO[C@@H]3C1",
"geom_id": 123247737,
"energy": -26.25885472,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.53881
}
] |
[
[
[
0.9474505186080933,
0.364329069852829,
1.2258753776550293
],
[
0.18898507952690125,
0.9899858832359314,
1.6807438135147095
],
[
1.6309404373168945,
-0.06432047486305237,
1.9537650346755981
],
[
1.606217861175537,
0.832... | [
[
6,
1,
1,
6,
1,
6,
6,
6,
1,
8,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.078044891357422,
0,
0
],
[
0,
3.830397129058838,
0
],
[
0,
0,
3.8531930446624756
]
]
] | [
{
"SMILES": "C1[C@H]2O[C@H]2[C@H]2[C@H]3C[C@@]12O3",
"geom_id": 120044814,
"energy": -27.07094863,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.0941460132598877,
-0.3208559453487396,
-0.6060031056404114
],
[
-2.6562445163726807,
-0.8203848004341125,
-1.4665883779525757
],
[
-3.373135805130005,
0.6907233595848083,
-0.8929510712623596
],
[
-3.9926085472106934,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.431906700134277,
0,
0
],
[
0,
3.8405566215515137,
0
],
[
0,
0,
3.0192346572875977
]
]
] | [
{
"SMILES": "CCN(C)C(=O)C1CC1",
"geom_id": 114420005,
"energy": -28.60076747,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 8,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.49925
}
] |
[
[
[
-0.7183974385261536,
1.5890930891036987,
-0.002323804423213005
],
[
-0.8142126798629761,
0.08280560374259949,
0.07436756044626236
],
[
-0.15282046794891357,
-0.7462542653083801,
-0.991655707359314
],
[
0.4176240861415863,
... | [
[
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.136161804199219,
0,
0
],
[
0,
3.6713833808898926,
0
],
[
0,
0,
3.4070546627044678
]
]
] | [
{
"SMILES": "C[C@@]1(CO)C[C@H]1[C@H]1CO1",
"geom_id": 123543496,
"energy": -29.1896607,
"charge": 0,
"totalconfs": 69,
"uniqueconfs": 27,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.15937
}
] |
[
[
[
2.0277068614959717,
1.4843531847000122,
0.10423402488231659
],
[
1.0584101676940918,
0.36463579535484314,
-0.07145139575004578
],
[
1.2619869709014893,
-1.127294898033142,
-0.10244928300380707
],
[
0.5095854997634888,
... | [
[
6,
6,
6,
6,
1,
7,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.060145378112793,
0,
0
],
[
0,
4.355769634246826,
0
],
[
0,
0,
4.054744720458984
]
]
] | [
{
"SMILES": "C[C@]12[C@@H]3C(=O)N4[C@H]1[C@H]2[C@H]34",
"geom_id": 121338385,
"energy": -25.44028799,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.2129235714673996,
1.753596305847168,
0.6900200247764587
],
[
-0.7245702147483826,
2.3021459579467773,
0.635475754737854
],
[
1.035962700843811,
2.4403178691864014,
0.5063542127609253
],
[
0.323490709066391,
1.3421900... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
6,
8,
6,
1,
1,
1,
1
]
] | [
[
[
5.469347953796387,
0,
0
],
[
0,
4.608577251434326,
0
],
[
0,
0,
3.046478748321533
]
]
] | [
{
"SMILES": "C#C[C@H](C)C(C)=O",
"geom_id": 120204059,
"energy": -20.90842263,
"charge": 0,
"totalconfs": 52,
"uniqueconfs": 10,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.25287
}
] |
[
[
[
-1.960121989250183,
-0.8540826439857483,
0.7916008234024048
],
[
-1.2415310144424438,
-0.5501298308372498,
1.3636363744735718
],
[
-1.4070097208023071,
-1.2135661840438843,
-0.4458995461463928
],
[
-0.3698819875717163,
... | [
[
8,
1,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.194375038146973,
0,
0
],
[
0,
4.843477725982666,
0
],
[
0,
0,
3.36018967628479
]
]
] | [
{
"SMILES": "OC[C@H]1CCOC12CC2",
"geom_id": 123671558,
"energy": -29.21937156,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 17,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.68478
}
] |
[
[
[
-2.192061424255371,
-1.4653942584991455,
0.00005610959851765074
],
[
-1.0286369323730469,
-0.820655107498169,
0.00000926749999052845
],
[
0.16687726974487305,
-1.4277079105377197,
-0.000023262000468093902
],
[
1.368639588356... | [
[
8,
6,
6,
6,
7,
1,
7,
6,
8,
8,
1,
1,
1
]
] | [
[
[
6.214544773101807,
0,
0
],
[
0,
5.051150321960449,
0
],
[
0,
0,
0.0011569561902433634
]
]
] | [
{
"SMILES": "[NH]C1=C[C](O)OC(=O)N1",
"geom_id": 120428350,
"energy": -28.66532739,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.569214344024658,
-0.32828477025032043,
0.7757852077484131
],
[
-1.2332121133804321,
-0.19100774824619293,
0.12153572589159012
],
[
-0.2044685333967209,
-1.2104324102401733,
-0.22962656617164612
],
[
-0.9620205163955688,
... | [
[
6,
6,
6,
7,
1,
6,
6,
1,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.74106502532959,
0,
0
],
[
0,
4.286755561828613,
0
],
[
0,
0,
3.5250487327575684
]
]
] | [
{
"SMILES": "C[C@]12N[C@H]1[C@]1(CO1)[C@H]2O",
"geom_id": 121246239,
"energy": -28.41171161,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.733600378036499,
0.08936144411563873,
-0.7061089277267456
],
[
3.4386472702026367,
-0.7369087338447571,
-0.6969583034515381
],
[
2.223741054534912,
0.09957379847764969,
-1.6666592359542847
],
[
3.276050090789795,
1.0... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
7,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.227676868438721,
0,
0
],
[
0,
4.3491411209106445,
0
],
[
0,
0,
3.052490711212158
]
]
] | [
{
"SMILES": "C[C@@H]1C=C[C@@]2(CN2)CO1",
"geom_id": 123830848,
"energy": -27.53733455,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.75893
}
] |
[
[
[
-2.985128879547119,
-0.5012636780738831,
0.183701291680336
],
[
-1.6227812767028809,
0.018571440130472183,
0.6068254113197327
],
[
-0.48880043625831604,
-0.8922203779220581,
0.18981358408927917
],
[
-0.2848931849002838,
... | [
[
6,
6,
6,
7,
6,
6,
8,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.814470291137695,
0,
0
],
[
0,
4.047830581665039,
0
],
[
0,
0,
2.721482992172241
]
]
] | [
{
"SMILES": "C[C@@H]1[C@H]2C[C@@]3(C=O)[C@@H]1N23",
"geom_id": 120261771,
"energy": -26.48215649,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.88048
}
] |
[
[
[
-0.315878689289093,
-2.1491851806640625,
0.04024243354797363
],
[
-0.4244113564491272,
-0.6501580476760864,
0.07341760396957397
],
[
-1.3133279085159302,
0.08689865469932556,
1.0910544395446777
],
[
-0.9079535603523254,
... | [
[
6,
6,
6,
1,
1,
6,
1,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
4.8819475173950195,
0,
0
],
[
0,
4.816290855407715,
0
],
[
0,
0,
4.27635383605957
]
]
] | [
{
"SMILES": "CC1(C)C[C@@H]2C[C@@]1(C)O2",
"geom_id": 122782664,
"energy": -28.32468995,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 1,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
3.2726118564605713,
0.04696670547127724,
0.24363982677459717
],
[
2.097416400909424,
-0.21223056316375732,
0.2654068171977997
],
[
1.1435635089874268,
0.5376562476158142,
-0.32506459951400757
],
[
1.454324722290039,
1.... | [
[
8,
6,
7,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
8,
6,
1,
1,
1
]
] | [
[
[
6.340960502624512,
0,
0
],
[
0,
4.155571460723877,
0
],
[
0,
0,
3.7348458766937256
]
]
] | [
{
"SMILES": "O=CN[C@]12CC[C@H]1OC2",
"geom_id": 119875125,
"energy": -28.45565894,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.297
}
] |
[
[
[
2.857499599456787,
0.04003492370247841,
-0.17162108421325684
],
[
1.5975937843322754,
0.41913875937461853,
0.3111226558685303
],
[
0.5146586894989014,
-0.16241422295570374,
-0.3830481767654419
],
[
0.2275644838809967,
... | [
[
6,
8,
6,
6,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.263996124267578,
0,
0
],
[
0,
5.237458229064941,
0
],
[
0,
0,
4.094259738922119
]
]
] | [
{
"SMILES": "CO[C@H]1C=CCC1(C)C",
"geom_id": 120913212,
"energy": -28.31548013,
"charge": 0,
"totalconfs": 147,
"uniqueconfs": 7,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.28718
}
] |
[
[
[
2.7299227714538574,
0.6784588694572449,
0.024881895631551743
],
[
1.9019780158996582,
-0.1925639659166336,
0.06078113988041878
],
[
0.5594350099563599,
0.024908384308218956,
-0.08892316371202469
],
[
-0.33275389671325684,
... | [
[
8,
6,
7,
6,
8,
7,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.874846458435059,
0,
0
],
[
0,
4.80947208404541,
0
],
[
0,
0,
2.8804140090942383
]
]
] | [
{
"SMILES": "O=CN1CCCNC1=O",
"geom_id": 114484336,
"energy": -28.80830399,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
3.0163943767547607,
0.9430803060531616,
-0.3276679813861847
],
[
2.18233585357666,
0.16126491129398346,
-0.2943539321422577
],
[
1.1136183738708496,
-0.7880905270576477,
-0.2855380177497864
],
[
-0.24967288970947266,
-... | [
[
7,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.53061580657959,
0,
0
],
[
0,
4.0006303787231445,
0
],
[
0,
0,
3.134159564971924
]
]
] | [
{
"SMILES": "N#C[C@H]1OC12CC=CC2",
"geom_id": 120461356,
"energy": -25.46202411,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.930389165878296,
1.9226053953170776,
0.25521913170814514
],
[
0.9660788774490356,
2.386178731918335,
0.4441710412502289
],
[
2.5984551906585693,
2.6595261096954346,
-0.1837426722049713
],
[
2.348560094833374,
1.59406... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
8,
1,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.791070938110352,
0,
0
],
[
0,
5.055925369262695,
0
],
[
0,
0,
3.491950511932373
]
]
] | [
{
"SMILES": "CC[C@]12C[C@H]1CC2=NO",
"geom_id": 120992423,
"energy": -27.49222707,
"charge": 0,
"totalconfs": 22,
"uniqueconfs": 10,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.44415
}
] |
[
[
[
-0.6782585978507996,
-1.553943395614624,
0.3844148516654968
],
[
-0.8657011389732361,
-0.09230934083461761,
0.048902470618486404
],
[
-0.42329609394073486,
0.9607272744178772,
1.0100773572921753
],
[
0.03637096285820007,
... | [
[
6,
6,
6,
1,
1,
6,
6,
6,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.777843475341797,
0,
0
],
[
0,
3.999483108520508,
0
],
[
0,
0,
3.3956332206726074
]
]
] | [
{
"SMILES": "C#C[C@@H]1C[C@@]1(C)O",
"geom_id": 116666298,
"energy": -20.89444254,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.48498
}
] |
[
[
[
-2.4819397926330566,
-0.4189409911632538,
0.11621259152889252
],
[
-2.085022211074829,
-1.2979345321655273,
0.09131547063589096
],
[
-1.6442867517471313,
0.4720979332923889,
-0.582643985748291
],
[
-0.21324823796749115,
... | [
[
8,
1,
6,
6,
6,
7,
1,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.172715187072754,
0,
0
],
[
0,
4.221453666687012,
0
],
[
0,
0,
3.232539653778076
]
]
] | [
{
"SMILES": "OC[C@]12N[C@H]1C[C@H]2O",
"geom_id": 120389864,
"energy": -26.28917226,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 10,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.46737
}
] |
[
[
[
2.273104667663574,
1.3141968250274658,
0.00006851230136817321
],
[
2.5548248291015625,
0.08590608835220337,
0.0000218858003790956
],
[
1.6619908809661865,
-0.8990027904510498,
-0.00006669620051980019
],
[
0.3211784064769745,... | [
[
7,
6,
8,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.332065582275391,
0,
0
],
[
0,
4.594326972961426,
0
],
[
0,
0,
0.0011847080895677209
]
]
] | [
{
"SMILES": "[NH][CH]Oc1c[nH]c(=O)[nH]1",
"geom_id": 116447451,
"energy": -28.0234668,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.92869
}
] |
[
[
[
-2.2718937397003174,
-0.10562611371278763,
-0.3165362775325775
],
[
-0.7902778387069702,
-0.09280619025230408,
-0.01298901904374361
],
[
-0.15971094369888306,
-1.4718090295791626,
0.18588712811470032
],
[
-0.5089778304100037... | [
[
6,
6,
6,
1,
1,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.205419063568115,
0,
0
],
[
0,
4.440979957580566,
0
],
[
0,
0,
4.03386116027832
]
]
] | [
{
"SMILES": "C[C@]12CC[C@@H]3[C@H](C1)[C@@H]32",
"geom_id": 120064571,
"energy": -23.22442427,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.385903835296631,
0.008635039441287518,
0.000041685001633595675
],
[
0.997115969657898,
-0.08377246558666229,
0.0000012259999948582845
],
[
0.5250237584114075,
-1.4595552682876587,
0.000025371500669280067
],
[
-0.7923177480... | [
[
8,
6,
6,
6,
6,
1,
6,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.361433029174805,
0,
0
],
[
0,
4.292797565460205,
0
],
[
0,
0,
2.907965660095215
]
]
] | [
{
"SMILES": "O[C@]12C=C[C@@H]3[C@@H]4[C@H]1[C@H]2[C@@H]43",
"geom_id": 120608377,
"energy": -25.17720282,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.45726
}
] |
[
[
[
-2.4474434852600098,
-0.04706285521388054,
0.019662700593471527
],
[
-2.946974754333496,
0.7992643713951111,
0.4865309000015259
],
[
-2.6098923683166504,
0.008684169501066208,
-1.0550943613052368
],
[
-0.9548702836036682,
... | [
[
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.892885208129883,
0,
0
],
[
0,
4.316478252410889,
0
],
[
0,
0,
2.8389458656311035
]
]
] | [
{
"SMILES": "C[C@@H]1CC=CCC1",
"geom_id": 120758433,
"energy": -21.09852212,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.7803
}
] |
[
[
[
-1.965221881866455,
-0.014041965827345848,
-0.9091283082962036
],
[
-0.8871000409126282,
-0.01726767234504223,
0.07515474408864975
],
[
-2.214435338973999,
0.023970775306224823,
0.47636762261390686
],
[
0.0995527133345604,
... | [
[
6,
6,
8,
6,
1,
6,
1,
1,
6,
1,
6,
1,
6,
1,
8,
1,
1
]
] | [
[
[
5.121786117553711,
0,
0
],
[
0,
4.140162944793701,
0
],
[
0,
0,
3.8069052696228027
]
]
] | [
{
"SMILES": "C1[C@H]2[C@H]3[C@@H]1O[C@H]3[C@@]21CO1",
"geom_id": 122385224,
"energy": -27.11740652,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.798924684524536,
0.19863219559192657,
0.3331190347671509
],
[
1.7625476121902466,
-0.29598864912986755,
-0.008384077809751034
],
[
0.5210501551628113,
-0.9044829607009888,
-0.4182436168193817
],
[
-0.5340023040771484,
... | [
[
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.195537567138672,
0,
0
],
[
0,
4.326687812805176,
0
],
[
0,
0,
3.130526304244995
]
]
] | [
{
"SMILES": "C#C[C@H]1[C@H]2[C@H]3CCN1[C@@H]23",
"geom_id": 122571584,
"energy": -24.52346357,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.5239768028259277,
-0.7559592127799988,
1.3053241968154907
],
[
-1.2414042949676514,
0.15450787544250488,
1.481368899345398
],
[
-1.922287106513977,
-0.841292142868042,
-0.030213620513677597
],
[
-0.8902619481086731,
... | [
[
8,
1,
6,
6,
7,
6,
8,
6,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.306056976318359,
0,
0
],
[
0,
3.6651761531829834,
0
],
[
0,
0,
3.5641918182373047
]
]
] | [
{
"SMILES": "O=C1COC[C@H](CO)N1",
"geom_id": 120208068,
"energy": -30.42354399,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 18,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.49386
}
] |
[
[
[
-2.445554494857788,
-0.028795624151825905,
0.12418324500322342
],
[
-1.1162610054016113,
0.016369754448533058,
-0.09886199980974197
],
[
-0.5498398542404175,
-0.035775698721408844,
-1.2518620491027832
],
[
0.8771572709083557... | [
[
7,
6,
7,
6,
1,
6,
1,
1,
8,
6,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.235069274902344,
0,
0
],
[
0,
4.472015380859375,
0
],
[
0,
0,
3.8504536151885986
]
]
] | [
{
"SMILES": "N[C]1[N][C@H]2CO[C@@H]1[C@H]2O",
"geom_id": 123438460,
"energy": -28.74741372,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 5,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.9881
}
] |
[
[
[
-0.453527569770813,
-2.6089608669281006,
-0.004344705492258072
],
[
-1.3268049955368042,
-1.383800983428955,
0.2301223874092102
],
[
-2.332454204559326,
-1.568273901939392,
-0.1544187366962433
],
[
-1.4122872352600098,
... | [
[
6,
6,
1,
1,
6,
6,
6,
1,
6,
7,
8,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.478116035461426,
0,
0
],
[
0,
6.1846442222595215,
0
],
[
0,
0,
3.673593521118164
]
]
] | [
{
"SMILES": "C#C[C@H](CC)C(C)=NO",
"geom_id": 120943432,
"energy": -27.46403413,
"charge": 0,
"totalconfs": 96,
"uniqueconfs": 16,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.34676
}
] |
[
[
[
0.951602041721344,
0.6882792115211487,
-1.595835566520691
],
[
1.957819938659668,
0.5005293488502502,
-1.9626201391220093
],
[
0.26054054498672485,
0.018548885360360146,
-2.101003885269165
],
[
0.6737412810325623,
1.71... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
7,
6,
8,
7,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.53317403793335,
0,
0
],
[
0,
5.419442176818848,
0
],
[
0,
0,
3.81656551361084
]
]
] | [
{
"SMILES": "C#CC(C)(C)NC(N)=O",
"geom_id": 120503634,
"energy": -27.81143508,
"charge": 0,
"totalconfs": 95,
"uniqueconfs": 5,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.87331
}
] |
[
[
[
2.334667205810547,
1.246023178100586,
0.4580625891685486
],
[
2.351853847503662,
1.7985923290252686,
-0.3312302827835083
],
[
2.2300474643707275,
-0.1051262691617012,
0.06022050604224205
],
[
0.9727246761322021,
-0.376... | [
[
8,
1,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.9565839767456055,
0,
0
],
[
0,
4.335609436035156,
0
],
[
0,
0,
3.6615378856658936
]
]
] | [
{
"SMILES": "OC[C@H]1C[C@@]12CC[C@H]2O",
"geom_id": 119775222,
"energy": -29.19910837,
"charge": 0,
"totalconfs": 26,
"uniqueconfs": 26,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.33775
}
] |
[
[
[
-2.5132791996002197,
-1.1905332803726196,
-0.35020333528518677
],
[
-1.9727040529251099,
0.14008013904094696,
-0.16487953066825867
],
[
-0.6285011768341064,
0.33774781227111816,
-0.585063636302948
],
[
-0.5084418058395386,
... | [
[
6,
7,
6,
1,
6,
7,
1,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.075501441955566,
0,
0
],
[
0,
4.473412990570068,
0
],
[
0,
0,
3.9257521629333496
]
]
] | [
{
"SMILES": "CN[C@H]1CN[C@]1(C)C#N",
"geom_id": 120633225,
"energy": -27.15546998,
"charge": 0,
"totalconfs": 80,
"uniqueconfs": 14,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.54647
}
] |
[
[
[
3.0352795124053955,
0.446559876203537,
-0.7552211284637451
],
[
3.024833917617798,
-0.5401002168655396,
-1.212759256362915
],
[
2.581195831298828,
1.1505934000015259,
-1.4485111236572266
],
[
4.068513870239258,
0.74061... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
8,
7,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.739100456237793,
0,
0
],
[
0,
4.757350444793701,
0
],
[
0,
0,
2.7050657272338867
]
]
] | [
{
"SMILES": "CCc1cc[nH]c(=O)c1",
"geom_id": 120319712,
"energy": -26.57126197,
"charge": 0,
"totalconfs": 11,
"uniqueconfs": 3,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.83946
}
] |
[
[
[
-1.8037889003753662,
-0.5307163000106812,
1.4737099409103394
],
[
-0.84929358959198,
-0.1139240562915802,
1.7877963781356812
],
[
-1.7700512409210205,
-1.6122467517852783,
1.573778510093689
],
[
-2.5779623985290527,
-0... | [
[
6,
1,
1,
1,
6,
8,
1,
1,
6,
1,
1,
8,
6,
7,
1,
6,
8,
1
]
] | [
[
[
6.360797882080078,
0,
0
],
[
0,
3.670989513397217,
0
],
[
0,
0,
3.987916946411133
]
]
] | [
{
"SMILES": "C[C@@H](O)CO[C]([NH])C=O",
"geom_id": 123617321,
"energy": -30.36851904,
"charge": 0,
"totalconfs": 131,
"uniqueconfs": 50,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.36967
}
] |
[
[
[
-2.5120747089385986,
-0.40323764085769653,
0.45293742418289185
],
[
-1.1476833820343018,
-0.05310305207967758,
-0.0970178097486496
],
[
-1.0502383708953857,
1.2603464126586914,
-0.7019878029823303
],
[
-0.40610525012016296,
... | [
[
6,
6,
7,
1,
6,
6,
6,
7,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.829066753387451,
0,
0
],
[
0,
4.036956787109375,
0
],
[
0,
0,
3.069044828414917
]
]
] | [
{
"SMILES": "C[C@]12CC[C@H]3N[C@H]3[C@H]1N2",
"geom_id": 114359415,
"energy": -26.91491589,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.855
}
] |
[
[
[
1.0621267557144165,
1.861994743347168,
-0.673649787902832
],
[
0.9148349761962891,
0.8784950375556946,
0.4776698350906372
],
[
1.1483179330825806,
-0.5919848680496216,
0.14235720038414001
],
[
2.047369956970215,
-1.189... | [
[
6,
6,
6,
8,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.631621360778809,
0,
0
],
[
0,
4.609408855438232,
0
],
[
0,
0,
3.4607386589050293
]
]
] | [
{
"SMILES": "C[C@@H]1C(=O)[C@@H]2N=CO[C@H]12",
"geom_id": 121169617,
"energy": -27.4427953,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.8476684093475342,
-1.1809192895889282,
0.00003096369982813485
],
[
-1.8735026121139526,
0.11113739013671875,
0.7536673545837402
],
[
-1.8734148740768433,
0.11106611043214798,
-0.7537900805473328
],
[
-2.6641151905059814,
... | [
[
6,
6,
6,
1,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.998443603515625,
0,
0
],
[
0,
3.509507656097412,
0
],
[
0,
0,
2.875011444091797
]
]
] | [
{
"SMILES": "C1CC2(C1)[C@H]1[C@H]3C[C@H]3[C@H]12",
"geom_id": 120992421,
"energy": -25.28246747,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1212351322174072,
1.488615870475769,
-0.2329649031162262
],
[
2.0396738052368164,
1.8248661756515503,
-1.2638639211654663
],
[
2.9518215656280518,
0.7915294170379639,
-0.15474256873130798
],
[
2.321484088897705,
2.34... | [
[
6,
1,
1,
1,
6,
6,
1,
6,
6,
8,
1,
1,
1,
1,
1,
8,
6,
8,
1
]
] | [
[
[
5.441318511962891,
0,
0
],
[
0,
4.857393741607666,
0
],
[
0,
0,
3.0106077194213867
]
]
] | [
{
"SMILES": "C[C@@H](CCC=O)OC=O",
"geom_id": 116637502,
"energy": -30.12974358,
"charge": 0,
"totalconfs": 144,
"uniqueconfs": 78,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.16852
}
] |
[
[
[
-1.7769092321395874,
-1.2932626008987427,
0.8193644285202026
],
[
-2.0717804431915283,
-0.45230263471603394,
1.205458164215088
],
[
-0.4005277752876282,
-1.1852537393569946,
0.5680456757545471
],
[
0.17129072546958923,
... | [
[
8,
1,
6,
1,
1,
6,
8,
1,
6,
6,
7,
1,
1,
6,
1,
8,
1,
1
]
] | [
[
[
5.307060241699219,
0,
0
],
[
0,
4.256699562072754,
0
],
[
0,
0,
3.253927230834961
]
]
] | [
{
"SMILES": "N#CCC(O)(CO)CO",
"geom_id": 121903163,
"energy": -30.36676067,
"charge": 0,
"totalconfs": 202,
"uniqueconfs": 130,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.26284
}
] |
[
[
[
-0.27654722332954407,
-1.8345556259155273,
1.1902706623077393
],
[
0.0020354108419269323,
-0.6334848999977112,
0.3124021887779236
],
[
1.3374433517456055,
0.120053231716156,
0.4535708427429199
],
[
0.9961156845092773,
... | [
[
6,
6,
6,
6,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
4.54741096496582,
0,
0
],
[
0,
5.194501876831055,
0
],
[
0,
0,
3.963716983795166
]
]
] | [
{
"SMILES": "C[C@]12OC[C@H]1CC[C@H]2O",
"geom_id": 123592338,
"energy": -29.24016087,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.98026
}
] |
[
[
[
-0.002016180893406272,
-2.213787317276001,
-0.5175151228904724
],
[
-0.0006079744780436158,
-1.3458436727523804,
0.7325537204742432
],
[
-0.8843284249305725,
-1.5481997728347778,
1.3404829502105713
],
[
0.8835749626159668,
... | [
[
6,
6,
1,
1,
6,
6,
6,
1,
6,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.01186990737915,
0,
0
],
[
0,
5.060086250305176,
0
],
[
0,
0,
3.180722951889038
]
]
] | [
{
"SMILES": "C#CC(O)(C#C)CC",
"geom_id": 116676276,
"energy": -22.97758144,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.3693
}
] |
[
[
[
-2.9718706607818604,
-0.27812090516090393,
0.14546659588813782
],
[
-1.9810326099395752,
0.4604516923427582,
-0.5122911930084229
],
[
-1.7602261304855347,
0.03466912358999252,
-1.5019876956939697
],
[
-0.6861566305160522,
... | [
[
8,
6,
1,
6,
8,
6,
6,
6,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.433505058288574,
0,
0
],
[
0,
4.7489542961120605,
0
],
[
0,
0,
2.8332033157348633
]
]
] | [
{
"SMILES": "OCC1OCC=CCO1",
"geom_id": 120097490,
"energy": -30.11044301,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 14,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.28589
}
] |
[
[
[
-3.535552501678467,
-1.1214776039123535,
-0.025769812986254692
],
[
-3.4307351112365723,
-1.304097294807434,
-1.0926861763000488
],
[
-4.581441879272461,
-1.2407314777374268,
0.24807024002075195
],
[
-2.9477083683013916,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.8014936447143555,
0,
0
],
[
0,
3.6029930114746094,
0
],
[
0,
0,
2.9345521926879883
]
]
] | [
{
"SMILES": "CCC#CCNC=O",
"geom_id": 119823569,
"energy": -24.36182328,
"charge": 0,
"totalconfs": 53,
"uniqueconfs": 37,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.07964
}
] |
[
[
[
-2.928896188735962,
-0.18390153348445892,
-0.0008043705020099878
],
[
-2.4879045486450195,
-1.045987606048584,
0.0016268814215436578
],
[
-1.9281980991363525,
0.7936608791351318,
0.00045667009544558823
],
[
-0.56513243913650... | [
[
8,
1,
6,
6,
7,
6,
6,
7,
1,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.078219890594482,
0,
0
],
[
0,
3.8112854957580566,
0
],
[
0,
0,
1.7785102128982544
]
]
] | [
{
"SMILES": "[NH][C]1CN=C(CO)N1",
"geom_id": 123483910,
"energy": -24.95421736,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.65869
}
] |
[
[
[
-2.7537074089050293,
-1.0940614938735962,
5.223000130172295e-7
],
[
-3.143965721130371,
-2.109070301055908,
0.00003051530075026676
],
[
-3.0886752605438232,
-0.5535764098167419,
0.8871909379959106
],
[
-3.0886788368225098,
... | [
[
6,
1,
1,
1,
8,
6,
7,
8,
6,
6,
6,
8,
1,
1
]
] | [
[
[
6.078776836395264,
0,
0
],
[
0,
4.12199068069458,
0
],
[
0,
0,
1.7744114398956299
]
]
] | [
{
"SMILES": "COc1nocc1C=O",
"geom_id": 120629814,
"energy": -28.31395661,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.96362
}
] |
[
[
[
-1.3051382303237915,
-1.87980055809021,
-0.16079773008823395
],
[
-1.8683992624282837,
-1.185797929763794,
0.2161388099193573
],
[
0.01759873330593109,
-1.6030770540237427,
0.197594553232193
],
[
0.2016426920890808,
-1... | [
[
8,
1,
6,
1,
6,
6,
6,
1,
6,
6,
1,
8,
6,
1,
1,
1,
1
]
] | [
[
[
5.946107387542725,
0,
0
],
[
0,
4.821934700012207,
0
],
[
0,
0,
3.7152795791625977
]
]
] | [
{
"SMILES": "C#C[C@]1(CO)C[C@H]2O[C@H]21",
"geom_id": 121015502,
"energy": -27.07418873,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.84609
}
] |
[
[
[
-3.073403835296631,
-0.46038392186164856,
-0.0004034085141029209
],
[
-2.807223081588745,
-1.0400373935699463,
0.8858880996704102
],
[
-2.3905467987060547,
0.7812139391899109,
0.00021494249813258648
],
[
-1.0618585348129272,... | [
[
6,
1,
8,
6,
7,
6,
6,
6,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.859114646911621,
0,
0
],
[
0,
5.019651412963867,
0
],
[
0,
0,
4.3008551597595215
]
]
] | [
{
"SMILES": "C#CC(C)(C)N=COC",
"geom_id": 123543855,
"energy": -27.50500689,
"charge": 0,
"totalconfs": 127,
"uniqueconfs": 4,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.83655
}
] |
[
[
[
1.013292908668518,
0.7828788161277771,
1.5658155679702759
],
[
1.7941404581069946,
0.43511608242988586,
2.2369821071624756
],
[
0.9176700711250305,
1.8606905937194824,
1.6716151237487793
],
[
0.07677340507507324,
0.306... | [
[
6,
1,
1,
1,
6,
1,
8,
6,
1,
6,
6,
7,
1,
6,
8,
1,
1,
1
]
] | [
[
[
4.846898078918457,
0,
0
],
[
0,
4.3137640953063965,
0
],
[
0,
0,
4.124054431915283
]
]
] | [
{
"SMILES": "C[C@H]1OC[C@@H](C#N)[C@H]1O",
"geom_id": 122779342,
"energy": -28.45355853,
"charge": 0,
"totalconfs": 21,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.87625
}
] |
[
[
[
-2.212709665298462,
-1.491270661354065,
-0.19994261860847473
],
[
-2.1187479496002197,
-2.5567071437835693,
-0.0015921959420666099
],
[
-3.195840358734131,
-1.1640526056289673,
0.1317117065191269
],
[
-2.14095139503479,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.599170684814453,
0,
0
],
[
0,
5.213558673858643,
0
],
[
0,
0,
3.333218812942505
]
]
] | [
{
"SMILES": "CC1=C[C@H](C)[C@@H]2C[C@@H]2C1",
"geom_id": 123766633,
"energy": -26.38678905,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.6451410055160522,
-1.6081160306930542,
-0.6973837018013
],
[
-1.328897476196289,
-0.20352144539356232,
-0.7139257192611694
],
[
-2.1352462768554688,
0.7296959161758423,
0.03222135826945305
],
[
-0.7290686368942261,
... | [
[
6,
7,
6,
6,
6,
1,
1,
1,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.725732326507568,
0,
0
],
[
0,
4.467752933502197,
0
],
[
0,
0,
4.273436546325684
]
]
] | [
{
"SMILES": "CN1C[C@]1(C)CCC#N",
"geom_id": 121951806,
"energy": -26.89692076,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 8,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.3548
}
] |
[
[
[
-2.3150477409362793,
-0.9940844178199768,
-0.006529323756694794
],
[
-1.3303606510162354,
-0.31749817728996277,
0.01137916836887598
],
[
0.1177935004234314,
-0.6174349188804626,
0.01593974605202675
],
[
1.3232418298721313,
... | [
[
8,
6,
6,
7,
1,
6,
1,
6,
1,
7,
6,
1,
1,
6,
1
]
] | [
[
[
5.2635297775268555,
0,
0
],
[
0,
3.69045352935791,
0
],
[
0,
0,
3.9948606491088867
]
]
] | [
{
"SMILES": "O=C1CN2[C@H]3[C@@H]4N[C@]13[C@@H]42",
"geom_id": 123409512,
"energy": -25.6601409,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.6062853336334229,
1.565833568572998,
0.630176305770874
],
[
1.2693533897399902,
0.751961350440979,
-0.5939996838569641
],
[
1.258871078491211,
-0.7538776397705078,
-0.5993021726608276
],
[
1.5827630758285522,
-1.5811... | [
[
6,
6,
6,
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.514904975891113,
0,
0
],
[
0,
5.103655815124512,
0
],
[
0,
0,
3.2806482315063477
]
]
] | [
{
"SMILES": "C[C@@H]1[C@H](C2CC2)[C@@H]1C",
"geom_id": 121587467,
"energy": -24.22598199,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.97455
}
] |
[
[
[
1.5773475170135498,
0.2488868236541748,
-1.416827917098999
],
[
1.981060266494751,
1.2546294927597046,
-1.4992773532867432
],
[
0.7868421673774719,
0.1118585541844368,
-2.151444911956787
],
[
2.359861135482788,
-0.4739... | [
[
6,
1,
1,
1,
6,
8,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.833603858947754,
0,
0
],
[
0,
5.054935455322266,
0
],
[
0,
0,
4.148291110992432
]
]
] | [
{
"SMILES": "CC1(C)OC=NCCO1",
"geom_id": 123038001,
"energy": -29.51285867,
"charge": 0,
"totalconfs": 54,
"uniqueconfs": 3,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.80774
}
] |
[
[
[
-2.415518045425415,
-1.170081615447998,
0.0006407906184904277
],
[
-1.4969940185546875,
0.02000342682003975,
0.0004340815939940512
],
[
-1.8991756439208984,
1.1777088642120361,
0.03407179191708565
],
[
-0.08652137219905853,
... | [
[
6,
6,
8,
6,
6,
7,
1,
1,
7,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.466104507446289,
0,
0
],
[
0,
4.73427677154541,
0
],
[
0,
0,
1.734656810760498
]
]
] | [
{
"SMILES": "CC(=O)c1nc[nH]c1N",
"geom_id": 122560916,
"energy": -27.11404552,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.0534324645996094,
-1.3506171703338623,
-0.5246862173080444
],
[
-0.9886971116065979,
-1.2019932270050049,
0.4048161804676056
],
[
-1.206723928451538,
-1.8044933080673218,
1.2883131504058838
],
[
0.4167468845844269,
... | [
[
7,
6,
1,
6,
7,
6,
8,
1,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.903571128845215,
0,
0
],
[
0,
4.390257835388184,
0
],
[
0,
0,
3.252699613571167
]
]
] | [
{
"SMILES": "N#C[C@H]1[C@@H](N)CN1C=O",
"geom_id": 121343807,
"energy": -27.04497925,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.84446
}
] |
[
[
[
1.339240550994873,
-1.5364341735839844,
0.50288987159729
],
[
1.0836831331253052,
-0.17235301434993744,
-0.09515699744224548
],
[
2.252380847930908,
0.6131181120872498,
-0.6141661405563354
],
[
1.5614079236984253,
1.04... | [
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.673884391784668,
0,
0
],
[
0,
4.2198686599731445,
0
],
[
0,
0,
3.4509620666503906
]
]
] | [
{
"SMILES": "CC1(CN2CC2)CC1",
"geom_id": 123109153,
"energy": -24.49287682,
"charge": 0,
"totalconfs": 31,
"uniqueconfs": 6,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.50764
}
] |
[
[
[
-0.47265467047691345,
-1.966935157775879,
-0.7663552761077881
],
[
-1.0415589809417725,
-0.9214820265769958,
0.04274079203605652
],
[
-0.4150920808315277,
-0.30221331119537354,
1.176931619644165
],
[
-0.7830284833908081,
... | [
[
6,
7,
6,
6,
6,
1,
1,
1,
6,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.311087608337402,
0,
0
],
[
0,
5.266465187072754,
0
],
[
0,
0,
4.104850769042969
]
]
] | [
{
"SMILES": "CN1[C@H]2C[C@H]3N[C@H]3[C@]21C",
"geom_id": 123503093,
"energy": -26.90620359,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.50873
}
] |
[
[
[
-0.15585361421108246,
-1.811282992362976,
-0.6347092390060425
],
[
-1.1018869876861572,
-2.224165916442871,
-0.291815847158432
],
[
-0.21420787274837494,
-1.6412110328674316,
-1.7079275846481323
],
[
0.6352297067642212,
... | [
[
6,
1,
1,
1,
6,
6,
8,
6,
7,
6,
6,
1,
1,
8,
1,
1
]
] | [
[
[
6.240325927734375,
0,
0
],
[
0,
4.125118732452393,
0
],
[
0,
0,
3.2884521484375
]
]
] | [
{
"SMILES": "C[C@H](C(=O)C#N)[C@H]1CO1",
"geom_id": 122335106,
"energy": -27.37591786,
"charge": 0,
"totalconfs": 26,
"uniqueconfs": 10,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.41317
}
] |
[
[
[
-3.1549246311187744,
-1.0537347793579102,
-0.26151618361473083
],
[
-2.7380988597869873,
-1.6604613065719604,
0.5396674275398254
],
[
-2.7027227878570557,
-1.3657917976379395,
-1.2005581855773926
],
[
-4.225820541381836,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.331136226654053,
0,
0
],
[
0,
4.085862159729004,
0
],
[
0,
0,
2.6227545738220215
]
]
] | [
{
"SMILES": "CCC#CCC(C)=O",
"geom_id": 121351186,
"energy": -24.08302773,
"charge": 0,
"totalconfs": 373,
"uniqueconfs": 134,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.09982
}
] |
[
[
[
2.3458638191223145,
0.33142784237861633,
-0.03096812590956688
],
[
1.101956844329834,
0.07124830037355423,
-0.615391194820404
],
[
0.6155579686164856,
-1.3545923233032227,
-0.41596701741218567
],
[
0.13428084552288055,
... | [
[
8,
6,
6,
6,
1,
1,
6,
6,
8,
6,
8,
1,
1,
1,
1
]
] | [
[
[
4.773746967315674,
0,
0
],
[
0,
4.711165428161621,
0
],
[
0,
0,
3.4492859840393066
]
]
] | [
{
"SMILES": "O=C1C(=O)[C@@H]2C[C@@H]2[C@@H]1O",
"geom_id": 121756597,
"energy": -28.04447556,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.99542
}
] |
[
[
[
-2.8642466068267822,
-0.8695806860923767,
0.37126415967941284
],
[
-2.677133560180664,
-1.2749897241592407,
1.3739583492279053
],
[
-1.7093937397003174,
-0.9429242610931396,
-0.4299968481063843
],
[
-0.5978763699531555,
... | [
[
6,
1,
8,
6,
6,
7,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.978969573974609,
0,
0
],
[
0,
4.528319835662842,
0
],
[
0,
0,
3.5090177059173584
]
]
] | [
{
"SMILES": "CO[C@H](C#N)CN(C)C",
"geom_id": 123029929,
"energy": -28.82126682,
"charge": 0,
"totalconfs": 470,
"uniqueconfs": 29,
"degeneracy": 34,
"relativeenergy": 0,
"boltzmannweight": 0.22925
}
] |
[
[
[
-1.915197491645813,
-1.8403723239898682,
0.22081075608730316
],
[
-2.159775972366333,
-2.0050580501556396,
-0.8266696929931641
],
[
-1.2330971956253052,
-2.6206605434417725,
0.5470932126045227
],
[
-2.830033540725708,
... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.745224952697754,
0,
0
],
[
0,
4.297539710998535,
0
],
[
0,
0,
3.566882610321045
]
]
] | [
{
"SMILES": "C[C@H](C#N)N[C@H]1C[C@H]1C",
"geom_id": 120826565,
"energy": -26.88595198,
"charge": 0,
"totalconfs": 109,
"uniqueconfs": 13,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.39509
}
] |
[
[
[
2.8194401264190674,
0.8962194919586182,
-0.12595170736312866
],
[
1.9523334503173828,
0.15661248564720154,
-0.22827325761318207
],
[
0.8491643071174622,
-0.7279113531112671,
-0.4036990702152252
],
[
-0.5056167840957642,
... | [
[
7,
6,
6,
6,
7,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.968717575073242,
0,
0
],
[
0,
4.112985610961914,
0
],
[
0,
0,
3.460996627807617
]
]
] | [
{
"SMILES": "N#C[C@H]1NC12CCC2",
"geom_id": 120821748,
"energy": -22.68662394,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.6817996501922607,
-0.057586669921875,
0.11696207523345947
],
[
-3.0861709117889404,
-0.9580116271972656,
0.5736116170883179
],
[
-3.160957098007202,
0.8046154379844666,
0.5752983093261719
],
[
-2.9289450645446777,
-... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.895136833190918,
0,
0
],
[
0,
4.691127777099609,
0
],
[
0,
0,
2.9239933490753174
]
]
] | [
{
"SMILES": "C[C@@H]1C=CCCOC1",
"geom_id": 120746253,
"energy": -25.15077692,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.8506
}
] |
[
[
[
-3.251577138900757,
-0.3237932026386261,
-0.21760067343711853
],
[
-3.798931837081909,
-1.2639172077178955,
-0.19236844778060913
],
[
-1.8852314949035645,
-0.6583234071731567,
-0.31567856669425964
],
[
-1.0560163259506226,
... | [
[
6,
1,
8,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.944683074951172,
0,
0
],
[
0,
4.033182621002197,
0
],
[
0,
0,
3.1319193840026855
]
]
] | [
{
"SMILES": "CO[C@H]1C[C@@]12CCCO2",
"geom_id": 122103812,
"energy": -29.21629211,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.38328
}
] |
[
[
[
2.1805994510650635,
0.3914848268032074,
0.6126996874809265
],
[
0.8785409927368164,
-0.15516752004623413,
0.10332483798265457
],
[
0.7471998333930969,
-0.5313303470611572,
-1.3352748155593872
],
[
1.1206780672073364,
0... | [
[
6,
6,
7,
1,
6,
1,
6,
6,
1,
1,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
4.842911243438721,
0,
0
],
[
0,
4.923211097717285,
0
],
[
0,
0,
3.758188009262085
]
]
] | [
{
"SMILES": "C[C@@]12C[C@H]3O[C@]1(C)[C@H]3N2",
"geom_id": 120311256,
"energy": -27.53479469,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.2517104148864746,
-0.90566086769104,
-0.6079495549201965
],
[
-0.876139760017395,
-1.1938236951828003,
-0.5086503028869629
],
[
-0.4352710247039795,
-0.8311886787414551,
-1.4406850337982178
],
[
-0.2049504965543747,
... | [
[
8,
6,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.705755233764648,
0,
0
],
[
0,
4.587200164794922,
0
],
[
0,
0,
3.226667881011963
]
]
] | [
{
"SMILES": "OC[C@H]1OCC=C[C@H]1O",
"geom_id": 120421791,
"energy": -30.11139041,
"charge": 0,
"totalconfs": 41,
"uniqueconfs": 40,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.32409
}
] |
[
[
[
1.6715203523635864,
1.594326138496399,
0.17180828750133514
],
[
0.5184708833694458,
0.6377330422401428,
-0.09971854090690613
],
[
0.7921257019042969,
-0.8070579171180725,
0.3275245130062103
],
[
1.0710242986679077,
-1.... | [
[
6,
6,
6,
8,
6,
1,
1,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.357029914855957,
0,
0
],
[
0,
4.523557662963867,
0
],
[
0,
0,
3.799048662185669
]
]
] | [
{
"SMILES": "C[C@@]1(CC#N)CCC1=O",
"geom_id": 120613519,
"energy": -26.50983287,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.50911
}
] |
[
[
[
-2.723644971847534,
-0.7196176052093506,
0.6306722164154053
],
[
-2.6660056114196777,
-0.1169155091047287,
1.533535361289978
],
[
-3.7690908908843994,
-0.9189648032188416,
0.4091416299343109
],
[
-2.218467950820923,
-1... | [
[
6,
1,
1,
1,
6,
6,
7,
6,
6,
7,
1,
1,
8,
1,
1,
1
]
] | [
[
[
7.203513145446777,
0,
0
],
[
0,
3.765704870223999,
0
],
[
0,
0,
2.976417303085327
]
]
] | [
{
"SMILES": "CCc1ncc(N)o1",
"geom_id": 120851813,
"energy": -24.69959063,
"charge": 0,
"totalconfs": 50,
"uniqueconfs": 16,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.49627
}
] |
[
[
[
3.070697546005249,
0.8381655216217041,
0.3276642858982086
],
[
2.1721644401550293,
0.18382515013217926,
-0.11954661458730698
],
[
1.0766081809997559,
-0.5795729160308838,
-0.6242437362670898
],
[
-0.27711933851242065,
... | [
[
6,
6,
6,
6,
6,
1,
1,
6,
1,
6,
1,
1,
7,
6,
1,
1,
1,
1
]
] | [
[
[
7.017983436584473,
0,
0
],
[
0,
4.455998420715332,
0
],
[
0,
0,
3.386549949645996
]
]
] | [
{
"SMILES": "C#C[C@H]1C[C@@]12C1CN2C1",
"geom_id": 119828542,
"energy": -24.45929062,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.7225691080093384,
-2.0943048000335693,
0.27417507767677307
],
[
-0.74886554479599,
-0.9135801792144775,
0.10686343163251877
],
[
-1.8120300769805908,
0.053911030292510986,
-0.31413528323173523
],
[
-0.7542183995246887,
... | [
[
8,
6,
6,
6,
7,
1,
1,
6,
6,
1,
1,
6,
1,
1,
8,
1
]
] | [
[
[
5.813568592071533,
0,
0
],
[
0,
4.02863883972168,
0
],
[
0,
0,
3.412604808807373
]
]
] | [
{
"SMILES": "O=C1[C@H]2N[C@H]2[C@@]12CCO2",
"geom_id": 120483775,
"energy": -27.37217284,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.341240406036377,
-0.18117724359035492,
-0.3783072829246521
],
[
-1.9084482192993164,
-1.0322612524032593,
-0.17040321230888367
],
[
-1.39437735080719,
0.6547531485557556,
-0.9765663743019104
],
[
-1.932713270187378,
... | [
[
8,
1,
6,
1,
1,
6,
6,
6,
8,
1,
7,
6,
1,
1,
1,
8,
1,
1
]
] | [
[
[
4.863791465759277,
0,
0
],
[
0,
3.9822540283203125,
0
],
[
0,
0,
3.2035505771636963
]
]
] | [
{
"SMILES": "O=C[C@]1([C@H](O)CO)CN1",
"geom_id": 120220001,
"energy": -30.35400926,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 45,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.3033
}
] |
[
[
[
-3.2699904441833496,
-0.9061030745506287,
0.3334464132785797
],
[
-3.1307103633880615,
-1.9223209619522095,
-0.054214995354413986
],
[
-2.0439460277557373,
-0.22948379814624786,
0.4330223500728607
],
[
-1.3868452310562134,
... | [
[
6,
1,
8,
6,
6,
6,
1,
6,
1,
1,
8,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.826040267944336,
0,
0
],
[
0,
4.187621116638184,
0
],
[
0,
0,
3.1139092445373535
]
]
] | [
{
"SMILES": "COC[C@@H](O)C1COC1",
"geom_id": 120220452,
"energy": -31.12683167,
"charge": 0,
"totalconfs": 164,
"uniqueconfs": 70,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.43212
}
] |
[
[
[
-3.0596985816955566,
-0.3763784170150757,
-0.35173770785331726
],
[
-1.7785049676895142,
-0.11630573123693466,
0.0011189484503120184
],
[
-0.9306666254997253,
-0.9646375179290771,
0.41388028860092163
],
[
0.3353061079978943,... | [
[
7,
6,
7,
6,
1,
6,
6,
6,
1,
1,
1,
6,
1,
1,
8,
1,
1
]
] | [
[
[
8.322153091430664,
0,
0
],
[
0,
3.8417766094207764,
0
],
[
0,
0,
2.9977192878723145
]
]
] | [
{
"SMILES": "C#CC[C@H]1COC(N)=N1",
"geom_id": 123532280,
"energy": -26.77835022,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.60013
}
] |
[
[
[
-2.0775723457336426,
-1.703674554824829,
-0.031885020434856415
],
[
-1.479475736618042,
-0.4584742486476898,
-0.04383252188563347
],
[
-2.0459611415863037,
0.7855353951454163,
0.016671892255544662
],
[
-1.0792394876480103,
... | [
[
7,
6,
6,
8,
7,
6,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.189085960388184,
0,
0
],
[
0,
4.1460065841674805,
0
],
[
0,
0,
2.571478843688965
]
]
] | [
{
"SMILES": "Nc1conc1CCO",
"geom_id": 120989499,
"energy": -28.71329891,
"charge": 0,
"totalconfs": 78,
"uniqueconfs": 21,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.39361
}
] |
[
[
[
1.6683118343353271,
1.3125061988830566,
0.18359918892383575
],
[
1.8962476253509521,
-0.00010778359865071252,
0.03398726135492325
],
[
2.8695871829986572,
-0.5884497165679932,
0.43450766801834106
],
[
0.7908957004547119,
... | [
[
7,
6,
8,
6,
7,
6,
7,
7,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.384246826171875,
0,
0
],
[
0,
4.029308795928955,
0
],
[
0,
0,
2.533275604248047
]
]
] | [
{
"SMILES": "NC(=O)Cn1cnnn1",
"geom_id": 120687406,
"energy": -27.61869409,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.98162
}
] |
[
[
[
-2.9698591232299805,
-0.13027478754520416,
-0.0000432818997069262
],
[
-3.8548474311828613,
0.50303715467453,
-0.00006693950126646087
],
[
-1.8648632764816284,
0.7444077134132385,
0.00002796119952108711
],
[
-0.6549379229545... | [
[
6,
1,
8,
6,
6,
7,
6,
7,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.45257568359375,
0,
0
],
[
0,
3.977688789367676,
0
],
[
0,
0,
1.7821530103683472
]
]
] | [
{
"SMILES": "COc1cnc(C)[nH]1",
"geom_id": 122292360,
"energy": -24.70404402,
"charge": 0,
"totalconfs": 21,
"uniqueconfs": 3,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.98711
}
] |
[
[
[
-2.5094995498657227,
-0.20921199023723602,
0.2994436025619507
],
[
-2.184767484664917,
-1.0593268871307373,
-0.023589633405208588
],
[
-1.7297927141189575,
0.8091380596160889,
-0.28194913268089294
],
[
-0.25090292096138,
... | [
[
8,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.16860294342041,
0,
0
],
[
0,
4.248119354248047,
0
],
[
0,
0,
4.103680610656738
]
]
] | [
{
"SMILES": "OC[C@]12C=C[C@H](C1)[C@H]2O",
"geom_id": 120702596,
"energy": -28.15170727,
"charge": 0,
"totalconfs": 23,
"uniqueconfs": 22,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.56988
}
] |
[
[
[
-2.104017734527588,
-1.8210093975067139,
0.32136237621307373
],
[
-1.5863099098205566,
-2.5671908855438232,
0.91937255859375
],
[
-3.0954508781433105,
-1.6688511371612549,
0.7415710687637329
],
[
-2.211122989654541,
-2... | [
[
6,
1,
1,
1,
6,
6,
8,
1,
1,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.336157321929932,
0,
0
],
[
0,
4.422030925750732,
0
],
[
0,
0,
3.406175136566162
]
]
] | [
{
"SMILES": "C[C@H](C=O)C[C@H]1C[C@H]1C",
"geom_id": 123560773,
"energy": -28.29693791,
"charge": 0,
"totalconfs": 162,
"uniqueconfs": 25,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.14124
}
] |
[
[
[
2.4237418174743652,
0.8605843186378479,
-0.06174910068511963
],
[
1.1106431484222412,
0.5639070868492126,
0.00023264849733095616
],
[
0.22418688237667084,
1.5111249685287476,
0.02571933902800083
],
[
-1.0804811716079712,
... | [
[
7,
6,
7,
7,
6,
6,
6,
7,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.124755859375,
0,
0
],
[
0,
4.575445175170898,
0
],
[
0,
0,
0.17488537728786469
]
]
] | [
{
"SMILES": "[NH]C1=C[C@H](O)NN=C1N",
"geom_id": 122567457,
"energy": -27.3452085,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.97841
}
] |
[
[
[
-1.2601637840270996,
-1.9250459671020508,
0.000021220999769866467
],
[
-0.21113143861293793,
-0.8938421010971069,
0.00005945210068603046
],
[
1.0758740901947021,
-1.0819525718688965,
-0.00001939409958140459
],
[
1.6072214841... | [
[
6,
6,
7,
6,
7,
7,
6,
8,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.092528343200684,
0,
0
],
[
0,
5.126646041870117,
0
],
[
0,
0,
1.753383994102478
]
]
] | [
{
"SMILES": "Cc1nc(O)nn1C=O",
"geom_id": 114397317,
"energy": -28.02734689,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.62635
}
] |
[
[
[
0.11321911215782166,
1.842458724975586,
-0.30940714478492737
],
[
0.5955444574356079,
0.6958528161048889,
0.5613569021224976
],
[
1.7997496128082275,
-0.06593894213438034,
0.07226032763719559
],
[
2.964437961578369,
0.... | [
[
6,
6,
6,
7,
1,
8,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.926965713500977,
0,
0
],
[
0,
4.632181644439697,
0
],
[
0,
0,
3.134463310241699
]
]
] | [
{
"SMILES": "C[C@@H]1[C]([NH])O[C@@H]1CC#N",
"geom_id": 120991889,
"energy": -26.77326874,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.74632
}
] |
[
[
[
-3.5133323669433594,
-0.6893190741539001,
0.2548717260360718
],
[
-2.27114200592041,
-0.3047392964363098,
-0.5393405556678772
],
[
-1.0218168497085571,
-0.33150243759155273,
0.3365287184715271
],
[
-0.8968693614006042,
... | [
[
6,
6,
6,
1,
1,
6,
7,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.9310712814331055,
0,
0
],
[
0,
4.658409118652344,
0
],
[
0,
0,
2.661046266555786
]
]
] | [
{
"SMILES": "CCC[C@@H](CO)N1CC1",
"geom_id": 114371222,
"energy": -29.6013988,
"charge": 0,
"totalconfs": 247,
"uniqueconfs": 134,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.26735
}
] |
[
[
[
1.5425465106964111,
1.784447431564331,
0.1684861183166504
],
[
1.5960832834243774,
0.46997520327568054,
-0.5882499814033508
],
[
1.7918810844421387,
0.6396448016166687,
-1.6535017490386963
],
[
0.4528169631958008,
-0.5... | [
[
6,
6,
1,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.272385597229004,
0,
0
],
[
0,
4.841176509857178,
0
],
[
0,
0,
3.159397602081299
]
]
] | [
{
"SMILES": "C[C@H]1OC[C@H]1OC1CC1",
"geom_id": 119749358,
"energy": -29.18833989,
"charge": 0,
"totalconfs": 32,
"uniqueconfs": 12,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.24416
}
] |
[
[
[
-0.14718852937221527,
-2.2085120677948,
-0.000008837800123728812
],
[
-0.46651312708854675,
-0.9953668117523193,
-0.0000014247999615690787
],
[
0.5240296721458435,
0.08741792291402817,
0.000032966698199743405
],
[
0.19193398... | [
[
7,
6,
6,
7,
6,
6,
8,
1,
1,
6,
8,
1,
1
]
] | [
[
[
6.018373012542725,
0,
0
],
[
0,
5.583065032958984,
0
],
[
0,
0,
0.000363239087164402
]
]
] | [
{
"SMILES": "[NH]C1=C(C=O)[N]C=CO1",
"geom_id": 122405404,
"energy": -26.64828145,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.79057
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.