position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-0.09091758728027344,
-0.9427215456962585,
-0.23161795735359192
],
[
-0.024126464501023293,
0.22755785286426544,
0.03833496943116188
],
[
-1.1187021732330322,
1.02602219581604,
0.22588187456130981
],
[
-2.4030823707580566,
... | [
[
8,
6,
7,
6,
7,
6,
6,
16,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
11.48698616027832,
0,
0
],
[
0,
4.54152774810791,
0
],
[
0,
0,
1.8670355081558228
]
]
] | [
{
"SMILES": "O=C(Nc1nccs1)Oc1ccccc1",
"geom_id": 107876455,
"energy": -42.73660035,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 10,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.54726
}
] |
[
[
[
-5.371940612792969,
-1.253320574760437,
-1.242470383644104
],
[
-4.536385536193848,
-0.575595498085022,
-0.20641282200813293
],
[
-4.832612037658691,
-0.6613429188728333,
1.1092642545700073
],
[
-4.043797969818115,
-0.... | [
[
6,
6,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.74768352508545,
0,
0
],
[
0,
7.297028541564941,
0
],
[
0,
0,
6.560667514801025
]
]
] | [
{
"SMILES": "Cc1cc(=O)oc2cc(OCC(=O)Nc3c(Cl)cccc3C(F)(F)F)ccc12",
"geom_id": 111381819,
"energy": -85.30016235,
"charge": 0,
"totalconfs": 174,
"uniqueconfs": 33,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.30879
}
] |
[
[
[
-4.199883460998535,
-0.7167640924453735,
1.8831968307495117
],
[
-2.8267998695373535,
-0.9660936594009399,
1.3438115119934082
],
[
-1.7243560552597046,
-0.34715279936790466,
1.929099678993225
],
[
-0.4502311944961548,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
6,
8,
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.732666969299316,
0,
0
],
[
0,
6.429764270782471,
0
],
[
0,
0,
5.214778423309326
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2F)cc1",
"geom_id": 91105510,
"energy": -69.59793805,
"charge": 0,
"totalconfs": 314,
"uniqueconfs": 73,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.27148
}
] |
[
[
[
-7.005545616149902,
-0.20050078630447388,
0.0012139083119109273
],
[
-5.532482624053955,
-0.03340981900691986,
-0.0032782889902591705
],
[
-4.579608917236328,
-1.0004510879516602,
0.04922531172633171
],
[
-3.2963337898254395... | [
[
6,
6,
6,
7,
6,
6,
6,
6,
6,
16,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
8,
8,
1,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
12.302841186523438,
0,
0
],
[
0,
7.9577717781066895,
0
],
[
0,
0,
3.7208285331726074
]
]
] | [
{
"SMILES": "Cc1sc2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c[n+]2c1C",
"geom_id": 133451955,
"energy": -80.83961491,
"charge": 1,
"totalconfs": 164,
"uniqueconfs": 5,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.80002
}
] |
[
[
[
-8.408528327941895,
-4.5501790046691895,
-0.2401534914970398
],
[
-9.491352081298828,
-4.460663795471191,
-0.26561403274536133
],
[
-8.043058395385742,
-5.044926166534424,
-1.1421617269515991
],
[
-8.091553688049316,
-... | [
[
6,
1,
1,
1,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
7,
7,
6,
6,
6,
7,
7,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
6,... | [
[
[
18.1447696685791,
0,
0
],
[
0,
11.678686141967773,
0
],
[
0,
0,
4.419929027557373
]
]
] | [
{
"SMILES": "COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1",
"geom_id": 85440559,
"energy": -107.13507528,
"charge": 0,
"totalconfs": 989,
"uniqueconfs": 261,
"degeneracy": 146,
"relativeenergy": 0,
"boltzmannweight": 0.39504
}
] |
[
[
[
-2.6148455142974854,
-2.6511645317077637,
0.7123656272888184
],
[
-2.5530471801757812,
-2.349954128265381,
-0.7793165445327759
],
[
-1.2681546211242676,
-2.8926496505737305,
-1.4154326915740967
],
[
-0.020303161814808846,
... | [
[
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
16,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.209953308105469,
0,
0
],
[
0,
7.207828521728516,
0
],
[
0,
0,
5.634411811828613
]
]
] | [
{
"SMILES": "CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1",
"geom_id": 116453084,
"energy": -66.63301122,
"charge": 0,
"totalconfs": 671,
"uniqueconfs": 90,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.31479
}
] |
[
[
[
0.8420769572257996,
2.77477765083313,
-1.3852226734161377
],
[
1.7914108037948608,
3.0582470893859863,
-1.8351082801818848
],
[
1.0079578161239624,
2.5191588401794434,
0.10815918445587158
],
[
0.07571226358413696,
2.11... | [
[
6,
1,
6,
1,
6,
6,
1,
1,
1,
1,
6,
7,
6,
8,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.237140655517578,
0,
0
],
[
0,
6.224911689758301,
0
],
[
0,
0,
4.320481300354004
]
]
] | [
{
"SMILES": "CCC(C)[C@H](NC(=O)NCc1ccco1)C(=O)OC",
"geom_id": 106222028,
"energy": -60.19214542,
"charge": 0,
"totalconfs": 724,
"uniqueconfs": 206,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.36346
}
] |
[
[
[
-4.134738445281982,
-2.337348699569702,
1.3409314155578613
],
[
-3.7717385292053223,
-1.1041713953018188,
0.5745351314544678
],
[
-4.498147487640381,
0.06611494719982147,
0.6996249556541443
],
[
-4.138039588928223,
1.1... | [
[
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
7,
6,
8,
6,
1,
6,
6,
8,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
1,
1,
1,
1
]
] | [
[
[
11.995073318481445,
0,
0
],
[
0,
6.821956634521484,
0
],
[
0,
0,
4.433332443237305
]
]
] | [
{
"SMILES": "Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)C2C3C=CC(C3)C2C1=O",
"geom_id": 96265488,
"energy": -73.90032808,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 23,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.86899
}
] |
[
[
[
0.2840047776699066,
1.3447895050048828,
-1.9116578102111816
],
[
0.44358253479003906,
1.4906526803970337,
-0.42915692925453186
],
[
-0.5006493926048279,
1.458311676979065,
0.43531593680381775
],
[
-1.7540966272354126,
... | [
[
6,
6,
7,
7,
6,
7,
1,
1,
16,
6,
6,
8,
7,
6,
8,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
1,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.704842567443848,
0,
0
],
[
0,
6.405324935913086,
0
],
[
0,
0,
5.635068893432617
]
]
] | [
{
"SMILES": "C/C(=N\\N=C(/N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1",
"geom_id": 85709230,
"energy": -74.93422813,
"charge": 0,
"totalconfs": 62,
"uniqueconfs": 40,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.41271
}
] |
[
[
[
4.737706661224365,
1.0546835660934448,
-0.9182543754577637
],
[
3.5008347034454346,
0.2980464696884155,
-1.328092098236084
],
[
3.580974578857422,
-0.7794486880302429,
-1.8859809637069702
],
[
2.2006442546844482,
0.909... | [
[
6,
6,
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
6,
8,
6,
1,
1,
8,
6,
8,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
... | [
[
[
10.4495267868042,
0,
0
],
[
0,
6.549951553344727,
0
],
[
0,
0,
6.437982559204102
]
]
] | [
{
"SMILES": "CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1C",
"geom_id": 103888271,
"energy": -89.4705383,
"charge": 0,
"totalconfs": 1076,
"uniqueconfs": 128,
"degeneracy": 99,
"relativeenergy": 0,
"boltzmannweight": 0.78736
}
] |
[
[
[
-0.6785408854484558,
-0.5565018653869629,
-0.6846991181373596
],
[
0.5886918306350708,
-0.7937787175178528,
-0.20174087584018707
],
[
0.5050801038742065,
-0.6682198643684387,
1.1405476331710815
],
[
-0.724132239818573,
... | [
[
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.953727722167969,
0,
0
],
[
0,
4.996047496795654,
0
],
[
0,
0,
3.740079879760742
]
]
] | [
{
"SMILES": "c1c(C2CCCCC2)n[nH]c1CN1CCCCC1",
"geom_id": 95032447,
"energy": -53.6836369,
"charge": 0,
"totalconfs": 124,
"uniqueconfs": 78,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.18687
}
] |
[
[
[
-1.6125608682632446,
2.2784876823425293,
2.0608088970184326
],
[
-2.446971893310547,
2.981355667114258,
2.134650468826294
],
[
-2.039790630340576,
1.0258970260620117,
1.571759819984436
],
[
-2.658094882965088,
0.979478... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.726123809814453,
0,
0
],
[
0,
6.284936904907227,
0
],
[
0,
0,
6.115627288818359
]
]
] | [
{
"SMILES": "COc1ccccc1OCC(=O)NNC(=O)c1cccs1",
"geom_id": 106369993,
"energy": -62.44341082,
"charge": 0,
"totalconfs": 144,
"uniqueconfs": 67,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.27965
}
] |
[
[
[
-1.9190396070480347,
-3.3926851749420166,
1.5062891244888306
],
[
-0.8914002776145935,
-2.7536604404449463,
1.4630320072174072
],
[
-0.25666099786758423,
-2.3913183212280273,
0.328230619430542
],
[
0.9219200611114502,
... | [
[
8,
6,
7,
6,
6,
6,
7,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
6,
... | [
[
[
10.780366897583008,
0,
0
],
[
0,
10.04913330078125,
0
],
[
0,
0,
7.0004963874816895
]
]
] | [
{
"SMILES": "O=C1CSC(c2cn(-c3ccccc3)nc2-c2cccs2)N1CC1CCCO1",
"geom_id": 113560299,
"energy": -79.10874761,
"charge": 0,
"totalconfs": 167,
"uniqueconfs": 114,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.19367
}
] |
[
[
[
4.970870018005371,
1.565683126449585,
1.1514160633087158
],
[
4.041637420654297,
0.7910290956497192,
0.35417503118515015
],
[
4.512467384338379,
-0.17865706980228424,
-0.4598983824253082
],
[
5.696034908294678,
-0.4197... | [
[
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.933332443237305,
0,
0
],
[
0,
4.951716423034668,
0
],
[
0,
0,
4.826790809631348
]
]
] | [
{
"SMILES": "CN(C(=O)CSc1nnc(-c2n[nH]c3ccccc23)o1)c1ccccc1",
"geom_id": 104045701,
"energy": -72.19503534,
"charge": 0,
"totalconfs": 145,
"uniqueconfs": 45,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.9122
}
] |
[
[
[
0.7447443604469299,
-2.740997076034546,
1.450490117073059
],
[
0.0950751006603241,
-1.7504521608352661,
1.2036641836166382
],
[
0.6970490217208862,
-0.5615788102149963,
0.8418289422988892
],
[
0.18355022370815277,
0.73... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.041531562805176,
0,
0
],
[
0,
7.353819370269775,
0
],
[
0,
0,
5.365981101989746
]
]
] | [
{
"SMILES": "O=C(CN1CCCCC1)n1c2ccccc2c2ccccc21",
"geom_id": 93602059,
"energy": -60.84927415,
"charge": 0,
"totalconfs": 104,
"uniqueconfs": 39,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.62829
}
] |
[
[
[
-3.235358953475952,
-1.7311433553695679,
2.473052501678467
],
[
-3.2562084197998047,
-0.7542179226875305,
1.3448724746704102
],
[
-4.353838920593262,
-0.582903265953064,
0.5752046704292297
],
[
-4.404975891113281,
0.34... | [
[
6,
6,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.423805236816406,
0,
0
],
[
0,
6.215338706970215,
0
],
[
0,
0,
5.943609237670898
]
]
] | [
{
"SMILES": "Cc1cc(=O)oc2cc(NC(=O)c3ccccc3OC(F)F)ccc12",
"geom_id": 85741726,
"energy": -73.87152134,
"charge": 0,
"totalconfs": 142,
"uniqueconfs": 39,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.31833
}
] |
[
[
[
-6.997992038726807,
-1.5487747192382812,
0.4173358678817749
],
[
-7.624439716339111,
-0.687221109867096,
0.19614000618457794
],
[
-7.064510345458984,
-2.247649669647217,
-0.41310200095176697
],
[
-7.386839389801025,
-2... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.573959350585938,
0,
0
],
[
0,
5.718514442443848,
0
],
[
0,
0,
4.18985652923584
]
]
] | [
{
"SMILES": "CC(C)CN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O",
"geom_id": 95005519,
"energy": -65.90605376,
"charge": 0,
"totalconfs": 180,
"uniqueconfs": 21,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.35395
}
] |
[
[
[
-4.328306674957275,
-1.0900318622589111,
1.5236117839813232
],
[
-5.079620838165283,
-0.7744284272193909,
0.4861883223056793
],
[
-4.901998043060303,
0.44055914878845215,
-0.3764035999774933
],
[
-3.6931796073913574,
1... | [
[
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
6,
6,
6,
8,... | [
[
[
11.253085136413574,
0,
0
],
[
0,
7.480551719665527,
0
],
[
0,
0,
7.866636276245117
]
]
] | [
{
"SMILES": "C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC",
"geom_id": 97826688,
"energy": -91.09897627,
"charge": 0,
"totalconfs": 1127,
"uniqueconfs": 128,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.14929
}
] |
[
[
[
0.14969448745250702,
1.8265281915664673,
2.9275078773498535
],
[
-0.2431042343378067,
1.911337971687317,
1.4850338697433472
],
[
0.5721563100814819,
2.5716991424560547,
0.5763787627220154
],
[
0.24121680855751038,
2.65... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
8,
15,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
6,
9,
9,
9,
1,
1,
1,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.97111701965332,
0,
0
],
[
0,
6.732717037200928,
0
],
[
0,
0,
6.1560282707214355
]
]
] | [
{
"SMILES": "Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1",
"geom_id": 108008571,
"energy": -74.07113053,
"charge": 0,
"totalconfs": 1297,
"uniqueconfs": 103,
"degeneracy": 72,
"relativeenergy": 0,
"boltzmannweight": 0.36573
}
] |
[
[
[
4.884286403656006,
2.422715425491333,
0.31673577427864075
],
[
5.909196376800537,
2.3135485649108887,
0.6609940528869629
],
[
4.316359043121338,
3.0644030570983887,
0.9936283230781555
],
[
4.859353065490723,
2.85882520... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
6,
6,
16,
1,
1,
7,
6,
8,
6,
1,
1,
6,
7,
1,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.801383018493652,
0,
0
],
[
0,
6.875242710113525,
0
],
[
0,
0,
4.811477184295654
]
]
] | [
{
"SMILES": "COC(=O)c1sccc1NC(=O)CC1NCCNC1=O",
"geom_id": 100629893,
"energy": -61.67437468,
"charge": 0,
"totalconfs": 203,
"uniqueconfs": 111,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.16043
}
] |
[
[
[
0.565869927406311,
2.047783613204956,
-1.6376147270202637
],
[
0.044916074723005295,
2.112957000732422,
-0.5434643030166626
],
[
0.7349915504455566,
2.015770196914673,
0.6168893575668335
],
[
0.21163491904735565,
1.947... | [
[
8,
6,
7,
1,
6,
6,
8,
7,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.612517356872559,
0,
0
],
[
0,
5.845579147338867,
0
],
[
0,
0,
4.596426010131836
]
]
] | [
{
"SMILES": "O=C(Cc1ccccc1)NCC(=O)N1CCC1",
"geom_id": 112878335,
"energy": -49.98419001,
"charge": 0,
"totalconfs": 78,
"uniqueconfs": 45,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.39645
}
] |
[
[
[
1.679491639137268,
1.523094654083252,
1.149844765663147
],
[
1.6513469219207764,
0.19872276484966278,
0.4646848738193512
],
[
2.8211610317230225,
-0.42260104417800903,
0.029078783467411995
],
[
2.8201942443847656,
-1.6... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
16,
8,
8,
6,
1,
1,
1,
6,
1,
1,
6,
8,
8,
1,
1,
1,
1,
17,
1,
1,
1
]
] | [
[
[
9.136833190917969,
0,
0
],
[
0,
5.78611946105957,
0
],
[
0,
0,
4.953028678894043
]
]
] | [
{
"SMILES": "Cc1c(Cl)cccc1N(CC(=O)O)S(C)(=O)=O",
"geom_id": 91527864,
"energy": -54.53923163,
"charge": 0,
"totalconfs": 317,
"uniqueconfs": 44,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.57286
}
] |
[
[
[
8.061324119567871,
0.5335214734077454,
0.6406614780426025
],
[
7.615569591522217,
-0.31824755668640137,
-0.5448246598243713
],
[
6.530429840087891,
-1.1658657789230347,
-0.23012453317642212
],
[
5.273780345916748,
-0.6... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
14.999881744384766,
0,
0
],
[
0,
5.845438003540039,
0
],
[
0,
0,
5.282650947570801
]
]
] | [
{
"SMILES": "CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1",
"geom_id": 122341975,
"energy": -80.79592282,
"charge": 0,
"totalconfs": 696,
"uniqueconfs": 253,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.32644
}
] |
[
[
[
-4.216835975646973,
0.8256511092185974,
-1.5118488073349
],
[
-4.53963041305542,
-0.06387868523597717,
-1.8972827196121216
],
[
-5.04071044921875,
1.3616963624954224,
-1.2366069555282593
],
[
-3.456515073776245,
0.5148... | [
[
7,
1,
1,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.700400352478027,
0,
0
],
[
0,
5.394119739532471,
0
],
[
0,
0,
3.7979934215545654
]
]
] | [
{
"SMILES": "NNC(=O)CSc1nnnn1-c1ccccc1",
"geom_id": 100453676,
"energy": -49.15751098,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 18,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.33989
}
] |
[
[
[
-5.613895416259766,
-3.010002374649048,
0.40936675667762756
],
[
-4.542701244354248,
-1.9663468599319458,
0.3292700946331024
],
[
-3.6083340644836426,
-1.8433574438095093,
1.3476320505142212
],
[
-2.6163876056671143,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
8,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.008060455322266,
0,
0
],
[
0,
7.907659530639648,
0
],
[
0,
0,
4.846474647521973
]
]
] | [
{
"SMILES": "Cc1ccc(-n2c(O)c(C=Nc3ccccc3N)c(=O)[nH]c2=O)cc1C",
"geom_id": 116524223,
"energy": -73.83957147,
"charge": 0,
"totalconfs": 107,
"uniqueconfs": 5,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.46321
}
] |
[
[
[
0.18901392817497253,
4.343939781188965,
-0.5186570286750793
],
[
0.37304872274398804,
3.182549476623535,
-0.27623987197875977
],
[
-0.14972707629203796,
2.599212408065796,
0.7969120144844055
],
[
0.11013026535511017,
1... | [
[
8,
6,
8,
1,
6,
7,
6,
1,
6,
7,
6,
1,
1,
6,
7,
6,
1,
6,
8,
8,
1,
1,
6,
6,
7,
6,
1,
6,
8,
8,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,... | [
[
[
8.244787216186523,
0,
0
],
[
0,
8.498420715332031,
0
],
[
0,
0,
6.0959625244140625
]
]
] | [
{
"SMILES": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1",
"geom_id": 85832092,
"energy": -92.82786195,
"charge": 0,
"totalconfs": 61,
"uniqueconfs": 60,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.23581
}
] |
[
[
[
-1.365238070487976,
-2.426424741744995,
0.626663327217102
],
[
-1.5995659828186035,
-1.3152568340301514,
1.0404307842254639
],
[
-0.7737770676612854,
-0.24191905558109283,
0.9892333149909973
],
[
0.49740365147590637,
-... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
7,
6,
8,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
... | [
[
[
14.31612777709961,
0,
0
],
[
0,
5.140280246734619,
0
],
[
0,
0,
5.653797149658203
]
]
] | [
{
"SMILES": "O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1",
"geom_id": 99768617,
"energy": -81.97655551,
"charge": 0,
"totalconfs": 146,
"uniqueconfs": 24,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.40508
}
] |
[
[
[
-2.6821467876434326,
-4.850484371185303,
0.1302136927843094
],
[
-1.8803260326385498,
-3.603863000869751,
-0.17180824279785156
],
[
-0.6930990219116211,
-3.616335153579712,
-0.4054252505302429
],
[
-2.647273302078247,
... | [
[
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
7,
6,
8,
6,
1,
1,
1,
1,
1,
6,
8,
8,
6,
1,
1,
6,
8,
7,
6,
1,
1,
6,
6,
1,
1,
1,
8,
6,
6,
1,
1,
1,
6,
1,... | [
[
[
11.768874168395996,
0,
0
],
[
0,
9.795242309570312,
0
],
[
0,
0,
7.273939609527588
]
]
] | [
{
"SMILES": "CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1",
"geom_id": 106168854,
"energy": -86.69933292,
"charge": 0,
"totalconfs": 882,
"uniqueconfs": 99,
"degeneracy": 85,
"relativeenergy": 0,
"boltzmannweight": 0.66075
}
] |
[
[
[
0.43541133403778076,
-3.793513536453247,
1.235729455947876
],
[
0.27233290672302246,
-4.36895751953125,
2.143263816833496
],
[
1.485918402671814,
-3.510453701019287,
1.148484230041504
],
[
0.1447504162788391,
-4.370927... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
6,
6,
8,
8,
6,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
9.321598052978516,
0,
0
],
[
0,
8.564985275268555,
0
],
[
0,
0,
4.828551292419434
]
]
] | [
{
"SMILES": "COC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccc(OC)cc1",
"geom_id": 94838317,
"energy": -80.58358999,
"charge": 0,
"totalconfs": 623,
"uniqueconfs": 119,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.70765
}
] |
[
[
[
-3.860989570617676,
-2.933321714401245,
-0.07396671921014786
],
[
-3.4264936447143555,
-1.8096799850463867,
-0.07414843142032623
],
[
-4.247128486633301,
-0.5985269546508789,
0.04595382139086723
],
[
-5.629249572753906,
... | [
[
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
8,
6,
8,
6,
1,
6,
8,
1,
6,
8,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.409749984741211,
0,
0
],
[
0,
5.846865653991699,
0
],
[
0,
0,
4.044470310211182
]
]
] | [
{
"SMILES": "O=c1oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c2ccccc12",
"geom_id": 101488761,
"energy": -75.20586862,
"charge": 0,
"totalconfs": 59,
"uniqueconfs": 58,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.44543
}
] |
[
[
[
4.559536933898926,
0.6089808344841003,
1.318238615989685
],
[
3.5287156105041504,
1.019008755683899,
0.3119601309299469
],
[
3.5043346881866455,
2.2941198348999023,
-0.22737666964530945
],
[
2.529658317565918,
2.643023... | [
[
6,
6,
6,
6,
6,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.050429344177246,
0,
0
],
[
0,
6.905916213989258,
0
],
[
0,
0,
4.456022262573242
]
]
] | [
{
"SMILES": "Cc1cccnc1NC(=O)c1ccc2nc(N)sc2c1",
"geom_id": 91503626,
"energy": -55.1363521,
"charge": 0,
"totalconfs": 63,
"uniqueconfs": 12,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.20213
}
] |
[
[
[
-5.79658842086792,
-2.8362269401550293,
0.8610556721687317
],
[
-6.20316219329834,
-3.7721469402313232,
0.4831513464450836
],
[
-6.6044816970825195,
-2.1072981357574463,
0.9675735831260681
],
[
-5.327671527862549,
-3.0... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
6,
1,
1,
7,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
1... | [
[
[
13.121258735656738,
0,
0
],
[
0,
8.130386352539062,
0
],
[
0,
0,
6.389395713806152
]
]
] | [
{
"SMILES": "COc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1",
"geom_id": 132182687,
"energy": -78.41058469,
"charge": 1,
"totalconfs": 334,
"uniqueconfs": 26,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.26887
}
] |
[
[
[
2.0151500701904297,
-1.6357848644256592,
-0.9763724207878113
],
[
2.2945942878723145,
-0.45505762100219727,
-0.34466031193733215
],
[
1.4204779863357544,
0.388702392578125,
0.040175728499889374
],
[
0.058371901512145996,
... | [
[
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.029029846191406,
0,
0
],
[
0,
4.7270002365112305,
0
],
[
0,
0,
2.6445107460021973
]
]
] | [
{
"SMILES": "NC(=Nc1ccc(Br)cc1)c1ccccc1",
"geom_id": 99274879,
"energy": -43.35523958,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 4,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.44167
}
] |
[
[
[
-0.22409096360206604,
-0.16965831816196442,
2.586456775665283
],
[
-0.42637917399406433,
-0.6074933409690857,
1.470347285270691
],
[
0.6335510015487671,
-1.0865963697433472,
0.702547550201416
],
[
0.4503987431526184,
-... | [
[
8,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
6,
6,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.92635726928711,
0,
0
],
[
0,
6.187427520751953,
0
],
[
0,
0,
5.374143600463867
]
]
] | [
{
"SMILES": "O=c1c2ccccc2nc2n1C(CSCc1ccccc1)CS2",
"geom_id": 112346607,
"energy": -63.15440663,
"charge": 0,
"totalconfs": 64,
"uniqueconfs": 41,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.36991
}
] |
[
[
[
-5.997118949890137,
-0.48706814646720886,
0.9009466767311096
],
[
-5.821521282196045,
-0.6559202671051025,
1.9674415588378906
],
[
-5.154894828796387,
0.5218737721443176,
0.39337003231048584
],
[
-3.82853364944458,
0.3... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
7,
7,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.88515567779541,
0,
0
],
[
0,
11.679283142089844,
0
],
[
0,
0,
3.4411258697509766
]
]
] | [
{
"SMILES": "COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]",
"geom_id": 113492068,
"energy": -77.33075888,
"charge": 0,
"totalconfs": 163,
"uniqueconfs": 19,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.47933
}
] |
[
[
[
-0.38083598017692566,
-3.088470220565796,
0.5921615958213806
],
[
0.5031043887138367,
-3.702678918838501,
0.7524216771125793
],
[
0.09416188299655914,
-1.7640382051467896,
0.5162513852119446
],
[
-0.7906327843666077,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
7,
8,
8,
1,
1,
1
]
] | [
[
[
10.365776062011719,
0,
0
],
[
0,
6.584286689758301,
0
],
[
0,
0,
2.6113028526306152
]
]
] | [
{
"SMILES": "COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C\\C(=O)O",
"geom_id": 93955750,
"energy": -58.80043481,
"charge": 0,
"totalconfs": 113,
"uniqueconfs": 19,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.74483
}
] |
[
[
[
-3.427198648452759,
-2.8296892642974854,
-0.7095198035240173
],
[
-2.8890085220336914,
-2.0404226779937744,
0.03553684055805206
],
[
-3.1450419425964355,
-0.7277538180351257,
0.08860881626605988
],
[
-2.6166696548461914,
... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
17
]
] | [
[
[
12.306081771850586,
0,
0
],
[
0,
7.235622406005859,
0
],
[
0,
0,
4.7255401611328125
]
]
] | [
{
"SMILES": "O=C(COC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1",
"geom_id": 131244266,
"energy": -68.56462938,
"charge": 0,
"totalconfs": 26,
"uniqueconfs": 22,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.34419
}
] |
[
[
[
-3.835590362548828,
-1.7408757209777832,
0.1575394868850708
],
[
-2.5080573558807373,
-1.054518461227417,
0.15216557681560516
],
[
-1.463428020477295,
-1.742281198501587,
-0.10280478745698929
],
[
-0.19755585491657257,
... | [
[
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
16,
8,
8,
7,
1,
1,
1,
1
]
] | [
[
[
8.53514289855957,
0,
0
],
[
0,
5.501906871795654,
0
],
[
0,
0,
2.5395426750183105
]
]
] | [
{
"SMILES": "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1",
"geom_id": 85939904,
"energy": -42.48155997,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.95968
}
] |
[
[
[
-3.036985158920288,
-0.0722803846001625,
2.1125495433807373
],
[
-3.7105088233947754,
-0.8676701784133911,
2.4221675395965576
],
[
-3.838602304458618,
1.1294344663619995,
1.6244765520095825
],
[
-4.419378280639648,
0.8... | [
[
6,
1,
6,
1,
1,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1
... | [
[
[
9.769094467163086,
0,
0
],
[
0,
8.412261009216309,
0
],
[
0,
0,
6.0237274169921875
]
]
] | [
{
"SMILES": "CCCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12",
"geom_id": 96203491,
"energy": -66.75321613,
"charge": 0,
"totalconfs": 153,
"uniqueconfs": 56,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.36046
}
] |
[
[
[
-0.7565535306930542,
-1.2462669610977173,
-3.046448230743408
],
[
0.09323596209287643,
-1.3719502687454224,
-3.7161359786987305
],
[
-0.3696258068084717,
-1.8540112972259521,
-1.833707332611084
],
[
-1.2323377132415771,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
7,
6,
1,
1,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.446466445922852,
0,
0
],
[
0,
6.686206817626953,
0
],
[
0,
0,
6.404306411743164
]
]
] | [
{
"SMILES": "COc1ccccc1CNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C",
"geom_id": 96491659,
"energy": -79.25468826,
"charge": 0,
"totalconfs": 113,
"uniqueconfs": 35,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.97548
}
] |
[
[
[
-3.027895212173462,
-3.4237918853759766,
0.000005705299827241106
],
[
-2.182838201522827,
-2.5654242038726807,
0.000005758699899161002
],
[
-2.4470508098602295,
-1.1960715055465698,
-0.000006148200100142276
],
[
-1.291505455... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
35,
1,
35,
1
]
] | [
[
[
6.5562591552734375,
0,
0
],
[
0,
7.085949897766113,
0
],
[
0,
0,
0.000034996999602299184
]
]
] | [
{
"SMILES": "O=C1Nc2c(Br)cc(Br)c3cccc1c23",
"geom_id": 91603600,
"energy": -41.28749166,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.7464187741279602,
3.084550142288208,
1.579995036125183
],
[
0.8488456606864929,
3.2935328483581543,
0.06922482699155807
],
[
1.4333993196487427,
2.063098907470703,
-0.5862075686454773
],
[
2.5693581104278564,
1.97661... | [
[
6,
6,
6,
8,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.510135650634766,
0,
0
],
[
0,
6.898975849151611,
0
],
[
0,
0,
5.126712799072266
]
]
] | [
{
"SMILES": "CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1",
"geom_id": 93262252,
"energy": -57.63099908,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 6,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.41666
}
] |
[
[
[
0.7305442094802856,
3.8475327491760254,
-2.519338607788086
],
[
-0.019499866291880608,
4.48867654800415,
-2.9889416694641113
],
[
1.4258967638015747,
3.466063976287842,
-3.2627437114715576
],
[
1.260800838470459,
4.428... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
1,
1,
8,
6,
6,
6,
8,
7,
6,
6,
1,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
8,... | [
[
[
11.168158531188965,
0,
0
],
[
0,
9.173667907714844,
0
],
[
0,
0,
7.787690162658691
]
]
] | [
{
"SMILES": "COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cc(OC)c(OC)c(OC)c1",
"geom_id": 91000893,
"energy": -88.4049592,
"charge": 0,
"totalconfs": 1366,
"uniqueconfs": 18,
"degeneracy": 239,
"relativeenergy": 0,
"boltzmannweight": 0.39078
}
] |
[
[
[
-4.614333152770996,
-1.5708986520767212,
2.1604535579681396
],
[
-3.843177080154419,
-0.6355358362197876,
1.2810466289520264
],
[
-3.85634708404541,
-0.7719899415969849,
-0.10150924324989319
],
[
-3.1429457664489746,
0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
8,
7,
6,
1,
6,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.321972846984863,
0,
0
],
[
0,
7.313756942749023,
0
],
[
0,
0,
6.456378936767578
]
]
] | [
{
"SMILES": "Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCCCCC2)cc1",
"geom_id": 94179735,
"energy": -75.28336509,
"charge": 0,
"totalconfs": 404,
"uniqueconfs": 140,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.22122
}
] |
[
[
[
-8.599093437194824,
-0.32283031940460205,
0.09498721361160278
],
[
-9.534876823425293,
-0.7816977500915527,
0.4107547700405121
],
[
-7.5805439949035645,
-1.163068175315857,
0.5790446400642395
],
[
-6.283756256103516,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,... | [
[
[
17.91622543334961,
0,
0
],
[
0,
6.945077896118164,
0
],
[
0,
0,
4.811548233032227
]
]
] | [
{
"SMILES": "COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1",
"geom_id": 102993680,
"energy": -84.65896293,
"charge": 0,
"totalconfs": 347,
"uniqueconfs": 26,
"degeneracy": 88,
"relativeenergy": 0,
"boltzmannweight": 0.63117
}
] |
[
[
[
-1.7029197216033936,
-1.3207335472106934,
-1.1897939443588257
],
[
-2.339723587036133,
-1.4980380535125732,
0.060390107333660126
],
[
-3.8608217239379883,
-1.5689592361450195,
-0.16302010416984558
],
[
-4.285635471343994,
... | [
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1... | [
[
[
11.420466423034668,
0,
0
],
[
0,
7.252965927124023,
0
],
[
0,
0,
4.801671981811523
]
]
] | [
{
"SMILES": "OC(COCc1ccc(Cl)cc1)C[NH+]1CCN(c2ccccn2)CC1",
"geom_id": 131121358,
"energy": -74.52271615,
"charge": 1,
"totalconfs": 28,
"uniqueconfs": 28,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.64228
}
] |
[
[
[
-2.0712268352508545,
-3.455825090408325,
1.2329909801483154
],
[
-0.830697774887085,
-2.742391347885132,
0.7971479296684265
],
[
0.41247645020484924,
-3.066953182220459,
1.3301644325256348
],
[
1.5548386573791504,
-2.3... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.982402801513672,
0,
0
],
[
0,
8.832061767578125,
0
],
[
0,
0,
4.426267147064209
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)N1CCCC1",
"geom_id": 97969707,
"energy": -70.05971605,
"charge": 0,
"totalconfs": 156,
"uniqueconfs": 44,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.16747
}
] |
[
[
[
-4.887551784515381,
-0.0009405863238498569,
-1.402215838432312
],
[
-3.4991841316223145,
-0.4180166721343994,
-1.0202746391296387
],
[
-3.3209598064422607,
-1.4024986028671265,
-0.06554514914751053
],
[
-2.0299878120422363,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
7,
1,
6,
7,
6,
7,
6,
6,
6,
6,
16,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.879072189331055,
0,
0
],
[
0,
6.654134750366211,
0
],
[
0,
0,
6.89046049118042
]
]
] | [
{
"SMILES": "Cc1cc2ncn(-c3ncnc4scc(-c5ccccc5)c34)c2cc1C",
"geom_id": 94766175,
"energy": -68.11481911,
"charge": 0,
"totalconfs": 69,
"uniqueconfs": 2,
"degeneracy": 33,
"relativeenergy": 0,
"boltzmannweight": 0.8975
}
] |
[
[
[
-6.05871057510376,
-3.548428535461426,
-0.9651927351951599
],
[
-5.3861918449401855,
-4.07214879989624,
-1.643377423286438
],
[
-7.059512138366699,
-3.510998487472534,
-1.40690016746521
],
[
-5.510693550109863,
-2.2635... | [
[
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
1,
6,
7,
6,
8,
6,
7,
8,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
17,
17,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
17.303129196166992,
0,
0
],
[
0,
7.374446868896484,
0
],
[
0,
0,
3.9013442993164062
]
]
] | [
{
"SMILES": "COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)CC1",
"geom_id": 113730183,
"energy": -84.73008656,
"charge": 0,
"totalconfs": 265,
"uniqueconfs": 114,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.16077
}
] |
[
[
[
-2.048570394515991,
-3.3792710304260254,
-0.12675973773002625
],
[
-1.602277398109436,
-2.1297357082366943,
-0.6881553530693054
],
[
-0.29412490129470825,
-1.4604426622390747,
0.04929999262094498
],
[
-0.6186745762825012,
... | [
[
6,
7,
16,
8,
8,
7,
6,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
7,
7,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1... | [
[
[
8.663393020629883,
0,
0
],
[
0,
8.685185432434082,
0
],
[
0,
0,
5.555295944213867
]
]
] | [
{
"SMILES": "CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCc3cnn(C)c3)cc2)CC1",
"geom_id": 96784971,
"energy": -88.64057743,
"charge": 0,
"totalconfs": 2121,
"uniqueconfs": 411,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.30051
}
] |
[
[
[
-4.151383399963379,
-1.8023625612258911,
-0.6184708476066589
],
[
-3.376955270767212,
-2.1687815189361572,
-1.2889336347579956
],
[
-3.8793981075286865,
-2.0579640865325928,
0.40409377217292786
],
[
-5.08574914932251,
... | [
[
6,
1,
1,
1,
6,
6,
7,
7,
6,
7,
6,
8,
6,
6,
6,
8,
7,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
1,
1
]
] | [
[
[
10.363511085510254,
0,
0
],
[
0,
7.21090030670166,
0
],
[
0,
0,
4.254060745239258
]
]
] | [
{
"SMILES": "CC(C)c1nnc(NC(=O)CCC(=O)NCC2CCCO2)s1",
"geom_id": 91057951,
"energy": -68.39392185,
"charge": 0,
"totalconfs": 891,
"uniqueconfs": 574,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.32015
}
] |
[
[
[
-0.8008781671524048,
-2.7574288845062256,
0.8438441157341003
],
[
-1.5623921155929565,
-2.1446051597595215,
0.12372986227273941
],
[
-1.1223194599151611,
-1.165605902671814,
-0.7014484405517578
],
[
0.1978570818901062,
... | [
[
8,
6,
7,
7,
6,
8,
6,
6,
6,
6,
8,
35,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.312065124511719,
0,
0
],
[
0,
6.185726642608643,
0
],
[
0,
0,
6.326333045959473
]
]
] | [
{
"SMILES": "O=C(Cc1cccc2ccccc12)NNC(=O)c1ccc(Br)o1",
"geom_id": 122483343,
"energy": -65.14655939,
"charge": 0,
"totalconfs": 30,
"uniqueconfs": 21,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.71748
}
] |
[
[
[
-5.612834930419922,
-1.83882474899292,
-1.1731499433517456
],
[
-4.996266841888428,
-1.9465259313583374,
0.22208687663078308
],
[
-3.599470615386963,
-1.3512665033340454,
0.23156015574932098
],
[
-2.594306230545044,
-2... | [
[
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.83016586303711,
0,
0
],
[
0,
7.384591579437256,
0
],
[
0,
0,
2.853083610534668
]
]
] | [
{
"SMILES": "CCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1",
"geom_id": 111963227,
"energy": -54.64354996,
"charge": 0,
"totalconfs": 112,
"uniqueconfs": 40,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.35115
}
] |
[
[
[
-0.29831480979919434,
-0.14186663925647736,
2.5813310146331787
],
[
-1.1638189554214478,
0.5260612368583679,
1.558802843093872
],
[
-1.3431226015090942,
1.9011659622192383,
1.5585874319076538
],
[
-2.1560425758361816,
... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.86680793762207,
0,
0
],
[
0,
7.205572128295898,
0
],
[
0,
0,
5.732893943786621
]
]
] | [
{
"SMILES": "Cc1ccccc1NC(=O)Cc1cn(C)c2ccccc12",
"geom_id": 111140769,
"energy": -57.67211411,
"charge": 0,
"totalconfs": 164,
"uniqueconfs": 27,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.29905
}
] |
[
[
[
-2.454413414001465,
-2.052178144454956,
-1.78584885597229
],
[
-2.9901111125946045,
-1.2277207374572754,
-1.306239366531372
],
[
-1.0741201639175415,
-2.0074174404144287,
-1.5094094276428223
],
[
-0.6641746163368225,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
1,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
6,
1,
6,
1,
1,
1,
1... | [
[
[
11.680828094482422,
0,
0
],
[
0,
7.122546195983887,
0
],
[
0,
0,
6.178724765777588
]
]
] | [
{
"SMILES": "COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1",
"geom_id": 95397504,
"energy": -95.3467851,
"charge": 0,
"totalconfs": 455,
"uniqueconfs": 235,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.27768
}
] |
[
[
[
-5.536815166473389,
-1.2019466161727905,
-1.6152253150939941
],
[
-6.479328155517578,
-1.7450546026229858,
-1.642082929611206
],
[
-5.61629056930542,
-0.3457905054092407,
-2.2802634239196777
],
[
-4.750767230987549,
-1... | [
[
6,
1,
1,
1,
6,
6,
6,
16,
6,
6,
6,
8,
7,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
13.87954044342041,
0,
0
],
[
0,
7.283511161804199,
0
],
[
0,
0,
5.213078498840332
]
]
] | [
{
"SMILES": "CCc1c(C)sc(NC(=O)C2CC2c2ccccc2)c1C(N)=O",
"geom_id": 107913109,
"energy": -65.98079626,
"charge": 0,
"totalconfs": 160,
"uniqueconfs": 22,
"degeneracy": 19,
"relativeenergy": 0,
"boltzmannweight": 0.26148
}
] |
[
[
[
-4.420071601867676,
-0.07147002965211868,
-1.2230843305587769
],
[
-3.6917099952697754,
0.1592138707637787,
-0.2835598587989807
],
[
-2.8587887287139893,
1.219226598739624,
-0.198464497923851
],
[
-2.190722942352295,
1... | [
[
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
16,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
1,
1... | [
[
[
8.727136611938477,
0,
0
],
[
0,
8.663909912109375,
0
],
[
0,
0,
6.892529487609863
]
]
] | [
{
"SMILES": "O=C(CSc1nc(C2CC2)nc2ccccc12)NCc1ccc2c(c1)OCO2",
"geom_id": 109868916,
"energy": -78.90466771,
"charge": 0,
"totalconfs": 24,
"uniqueconfs": 13,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.34235
}
] |
[
[
[
-3.2016115188598633,
-3.8255162239074707,
1.2423696517944336
],
[
-1.742128610610962,
-3.4373273849487305,
1.2079170942306519
],
[
-0.8441194891929626,
-4.232919216156006,
1.0465315580368042
],
[
-1.564440369606018,
-2... | [
[
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
7,
7,
16,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1... | [
[
[
11.560113906860352,
0,
0
],
[
0,
9.550024032592773,
0
],
[
0,
0,
5.071700096130371
]
]
] | [
{
"SMILES": "CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1",
"geom_id": 98690517,
"energy": -96.80127004,
"charge": 0,
"totalconfs": 99,
"uniqueconfs": 23,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.9323
}
] |
[
[
[
-0.26062265038490295,
-2.1881752014160156,
3.0111098289489746
],
[
0.6456720232963562,
-2.2698450088500977,
3.608854293823242
],
[
-0.26036542654037476,
-2.9633095264434814,
2.2404603958129883
],
[
-1.1337624788284302,
... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.775193214416504,
0,
0
],
[
0,
8.812589645385742,
0
],
[
0,
0,
6.684220314025879
]
]
] | [
{
"SMILES": "COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2ccccc2)CC1",
"geom_id": 96932484,
"energy": -82.96728178,
"charge": 0,
"totalconfs": 293,
"uniqueconfs": 94,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.47068
}
] |
[
[
[
-2.8905093669891357,
-1.2123793363571167,
1.0899572372436523
],
[
-3.2117013931274414,
-0.3079241216182709,
0.34509748220443726
],
[
-2.315727949142456,
0.28206074237823486,
-0.5116592645645142
],
[
-1.0111441612243652,
... | [
[
8,
6,
7,
6,
7,
7,
6,
16,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
6,
6,
6,
6,
8,
1,
1,
1
]
] | [
[
[
13.996376037597656,
0,
0
],
[
0,
5.4940290451049805,
0
],
[
0,
0,
4.200382232666016
]
]
] | [
{
"SMILES": "O=C(Nc1nnc(SCc2ccccc2)s1)c1ccco1",
"geom_id": 102379263,
"energy": -58.96957839,
"charge": 0,
"totalconfs": 39,
"uniqueconfs": 21,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.65668
}
] |
[
[
[
-3.104865550994873,
-2.984328031539917,
-0.39098694920539856
],
[
-1.9860868453979492,
-3.8120806217193604,
-0.2219081073999405
],
[
-1.9631884098052979,
-4.210422992706299,
0.8055852055549622
],
[
-0.663330614566803,
... | [
[
8,
6,
1,
6,
1,
1,
6,
7,
6,
6,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
9,
9,
1,
1,
1,
1,
1,
1,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
11.462621688842773,
0,
0
],
[
0,
8.750188827514648,
0
],
[
0,
0,
5.763895034790039
]
]
] | [
{
"SMILES": "OCCC1CN(Cc2cccc(F)c2F)CCN1CCc1ccccc1",
"geom_id": 93532847,
"energy": -77.60785677,
"charge": 0,
"totalconfs": 669,
"uniqueconfs": 599,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.11948
}
] |
[
[
[
1.7643120288848877,
-0.4960748553276062,
3.301891326904297
],
[
1.8225246667861938,
-0.5834742188453674,
2.096705913543701
],
[
2.653533458709717,
-1.5085692405700684,
1.5123121738433838
],
[
2.797060251235962,
-1.8152... | [
[
8,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
1
]
] | [
[
[
11.005395889282227,
0,
0
],
[
0,
7.973464012145996,
0
],
[
0,
0,
6.83687686920166
]
]
] | [
{
"SMILES": "O=C(Nc1ccccn1)c1cc(-c2cccc(Cl)c2)nc2ccccc12",
"geom_id": 92993161,
"energy": -69.50662753,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 21,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.08562
}
] |
[
[
[
-5.688369274139404,
-0.6463719010353088,
-1.2562271356582642
],
[
-5.238024711608887,
-1.6218795776367188,
-1.4681605100631714
],
[
-5.055200099945068,
-0.008428401313722134,
-0.1747315376996994
],
[
-3.733942985534668,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
6,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.786092758178711,
0,
0
],
[
0,
8.345173835754395,
0
],
[
0,
0,
6.167222499847412
]
]
] | [
{
"SMILES": "COc1ccc(N2C(=O)CCC(C(=O)O)C2c2ccccc2OC)cc1",
"geom_id": 94892931,
"energy": -76.83594733,
"charge": 0,
"totalconfs": 351,
"uniqueconfs": 67,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.38622
}
] |
[
[
[
-5.0538763999938965,
-2.5477912425994873,
-0.1839815378189087
],
[
-5.811059951782227,
-3.328212261199951,
-0.2371235191822052
],
[
-5.764955520629883,
-1.3360590934753418,
-0.08584757894277573
],
[
-5.066136360168457,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
6,
6,
8,
7,
6,
7,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.999330520629883,
0,
0
],
[
0,
6.703492641448975,
0
],
[
0,
0,
3.0310237407684326
]
]
] | [
{
"SMILES": "COc1cccc(/C=C2\\SC(=N)N(c3ccc(F)cc3)C2=O)c1",
"geom_id": 93361414,
"energy": -64.98910527,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 4,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.46796
}
] |
[
[
[
3.3195197582244873,
2.9042603969573975,
-0.051090680062770844
],
[
3.3541252613067627,
1.440481424331665,
0.24260832369327545
],
[
4.381287574768066,
0.9414036870002747,
0.7149002552032471
],
[
2.180727958679199,
0.609... | [
[
6,
6,
8,
6,
6,
8,
1,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.226570129394531,
0,
0
],
[
0,
8.217138290405273,
0
],
[
0,
0,
5.2095842361450195
]
]
] | [
{
"SMILES": "CC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O",
"geom_id": 95958045,
"energy": -61.34734848,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 2,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.9987
}
] |
[
[
[
-0.8186421394348145,
-1.7145553827285767,
-1.1404520273208618
],
[
-1.0234546661376953,
-0.9671276807785034,
-0.20419646799564362
],
[
-0.12772376835346222,
-0.7509956955909729,
0.7852395176887512
],
[
-0.3568357229232788,
... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1
]
] | [
[
[
11.350013732910156,
0,
0
],
[
0,
4.333812713623047,
0
],
[
0,
0,
3.511657476425171
]
]
] | [
{
"SMILES": "O=C(NCC1CCCCC1)c1cccnc1",
"geom_id": 116933182,
"energy": -46.95513356,
"charge": 0,
"totalconfs": 55,
"uniqueconfs": 37,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.18346
}
] |
[
[
[
7.681946754455566,
2.199754238128662,
0.06155570223927498
],
[
7.703617095947266,
2.2950754165649414,
-1.0278838872909546
],
[
6.737281322479248,
1.240101933479309,
0.4784456193447113
],
[
5.421756267547607,
1.43610751... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
8,
6,
1,
1,
6,
6,
1,
6,
6,
1,
7,... | [
[
[
15.891112327575684,
0,
0
],
[
0,
10.060098648071289,
0
],
[
0,
0,
6.2997212409973145
]
]
] | [
{
"SMILES": "COc1ccc(/C=C(\\NC(=O)c2ccccc2)C(=O)OC[C@@H]2CCC[N+]3(C)CCCCC23)cc1OC",
"geom_id": 131450186,
"energy": -106.81909642,
"charge": 1,
"totalconfs": 980,
"uniqueconfs": 117,
"degeneracy": 47,
"relativeenergy": 0,
"boltzmannweight": 0.21023
}
] |
[
[
[
-3.783755302429199,
-3.691742181777954,
0.36325326561927795
],
[
-3.0122342109680176,
-4.402734279632568,
0.6547526717185974
],
[
-3.158564805984497,
-2.4305689334869385,
0.37918341159820557
],
[
-3.8794326782226562,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
16,
16,
6,
6,
6,
8,
7,
6,
1,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
11.857416152954102,
0,
0
],
[
0,
9.594932556152344,
0
],
[
0,
0,
4.201595306396484
]
]
] | [
{
"SMILES": "COc1ccccc1/C=C1\\SC(=S)N(CCC(=O)N2CCN(C)CC2)C1=O",
"geom_id": 112723599,
"energy": -79.93325322,
"charge": 0,
"totalconfs": 252,
"uniqueconfs": 110,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.51069
}
] |
[
[
[
-2.861798048019409,
-2.8045196533203125,
-0.7867091298103333
],
[
-1.9628300666809082,
-1.9996600151062012,
-0.8814005255699158
],
[
-1.9629557132720947,
-0.7286997437477112,
-0.4210623800754547
],
[
-2.9566009044647217,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
16,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
12.012836456298828,
0,
0
],
[
0,
7.4972076416015625,
0
],
[
0,
0,
5.14100456237793
]
]
] | [
{
"SMILES": "O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccccc1",
"geom_id": 111951802,
"energy": -65.44466577,
"charge": 0,
"totalconfs": 38,
"uniqueconfs": 16,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.78798
}
] |
[
[
[
-6.853789806365967,
-2.4979372024536133,
0.2906073033809662
],
[
-7.935266494750977,
-2.504910469055176,
0.16742441058158875
],
[
-6.434650897979736,
-1.212471842765808,
-0.10962910205125809
],
[
-5.120873928070068,
-0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
7,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1
]
] | [
[
[
14.868000030517578,
0,
0
],
[
0,
8.401450157165527,
0
],
[
0,
0,
2.191960573196411
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)NC(=S)NNC(=O)c2cccnc2)cc1",
"geom_id": 92970705,
"energy": -66.38254899,
"charge": 0,
"totalconfs": 149,
"uniqueconfs": 28,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.25574
}
] |
[
[
[
-4.1565446853637695,
-1.0957155227661133,
-0.0723552480340004
],
[
-2.839198589324951,
-1.0249147415161133,
-0.7580496668815613
],
[
-2.218242883682251,
-2.0588719844818115,
-1.266228437423706
],
[
-1.0951831340789795,
... | [
[
6,
6,
7,
6,
6,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.14841079711914,
0,
0
],
[
0,
6.195834159851074,
0
],
[
0,
0,
5.2690815925598145
]
]
] | [
{
"SMILES": "Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O",
"geom_id": 86227787,
"energy": -61.13312952,
"charge": 0,
"totalconfs": 274,
"uniqueconfs": 185,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.14228
}
] |
[
[
[
-0.15849089622497559,
-2.473130702972412,
1.6889086961746216
],
[
0.8940535187721252,
-2.1918625831604004,
1.7022216320037842
],
[
-0.8387030363082886,
-1.3771493434906006,
1.121442437171936
],
[
-2.1851558685302734,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
7,
7,
6,
6,
6,
8,
1,
1,
16,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.499677658081055,
0,
0
],
[
0,
8.166275024414062,
0
],
[
0,
0,
6.524503707885742
]
]
] | [
{
"SMILES": "COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2[nH]ncc2c1=O",
"geom_id": 100739918,
"energy": -85.83119845,
"charge": 0,
"totalconfs": 55,
"uniqueconfs": 34,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49642
}
] |
[
[
[
-0.863654375076294,
-2.11427640914917,
-1.8883475065231323
],
[
-0.7730541229248047,
-1.2341992855072021,
-2.5216243267059326
],
[
-1.6925506591796875,
-1.7338958978652954,
-0.8094339966773987
],
[
-2.0792157649993896,
... | [
[
6,
1,
8,
6,
6,
7,
6,
7,
6,
6,
6,
8,
7,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1,... | [
[
[
10.636163711547852,
0,
0
],
[
0,
7.314394950866699,
0
],
[
0,
0,
6.207629680633545
]
]
] | [
{
"SMILES": "COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(F)(F)F)c1",
"geom_id": 100239823,
"energy": -89.89137351,
"charge": 0,
"totalconfs": 1249,
"uniqueconfs": 145,
"degeneracy": 79,
"relativeenergy": 0,
"boltzmannweight": 0.35129
}
] |
[
[
[
-4.653877258300781,
-2.535571813583374,
-0.03293631225824356
],
[
-4.528599739074707,
-1.0801242589950562,
-0.4671509265899658
],
[
-5.434450149536133,
-0.7646220922470093,
-0.9933303594589233
],
[
-4.3778886795043945,
... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
7,
6,
8,
6,
7,
6,
1,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
17,
1... | [
[
[
11.87633228302002,
0,
0
],
[
0,
5.956932544708252,
0
],
[
0,
0,
7.2951273918151855
]
]
] | [
{
"SMILES": "CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1OCC",
"geom_id": 105569420,
"energy": -92.38710998,
"charge": 0,
"totalconfs": 863,
"uniqueconfs": 251,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.23327
}
] |
[
[
[
1.608564019203186,
2.6241860389709473,
-1.8775904178619385
],
[
3.0291779041290283,
2.9334020614624023,
-1.4218382835388184
],
[
3.585688591003418,
3.465376138687134,
-2.1978001594543457
],
[
3.0259134769439697,
3.5230... | [
[
6,
6,
1,
1,
8,
6,
8,
7,
6,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,... | [
[
[
10.294382095336914,
0,
0
],
[
0,
11.276395797729492,
0
],
[
0,
0,
5.313716888427734
]
]
] | [
{
"SMILES": "CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1",
"geom_id": 118111492,
"energy": -94.38132017,
"charge": 0,
"totalconfs": 299,
"uniqueconfs": 86,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.30588
}
] |
[
[
[
-0.0464799664914608,
-0.1920875608921051,
2.3751611709594727
],
[
0.7079258561134338,
-1.1852093935012817,
1.5541788339614868
],
[
1.3056514263153076,
-2.292792797088623,
2.1410505771636963
],
[
2.0193347930908203,
-3.... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
16,
7,
7,
1,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
... | [
[
[
9.666479110717773,
0,
0
],
[
0,
9.904720306396484,
0
],
[
0,
0,
6.419866561889648
]
]
] | [
{
"SMILES": "Cc1ccccc1N(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c1cccs1",
"geom_id": 107139220,
"energy": -80.37980588,
"charge": 0,
"totalconfs": 533,
"uniqueconfs": 37,
"degeneracy": 43,
"relativeenergy": 0,
"boltzmannweight": 0.34303
}
] |
[
[
[
-5.461343765258789,
-0.5090256929397583,
-1.4657713174819946
],
[
-5.014981746673584,
-1.3426990509033203,
-2.003007173538208
],
[
-5.069911956787109,
0.41777727007865906,
-1.8818457126617432
],
[
-6.5354695320129395,
... | [
[
6,
1,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
13.480636596679688,
0,
0
],
[
0,
5.358277797698975,
0
],
[
0,
0,
3.867652416229248
]
]
] | [
{
"SMILES": "CC(C)C(=O)Nc1ccc(Oc2ccccc2)cc1",
"geom_id": 99412065,
"energy": -53.99596011,
"charge": 0,
"totalconfs": 310,
"uniqueconfs": 34,
"degeneracy": 53,
"relativeenergy": 0,
"boltzmannweight": 0.24945
}
] |
[
[
[
-6.7695136070251465,
-0.7287265658378601,
0.07970615476369858
],
[
-5.628875255584717,
-0.8116640448570251,
-0.002315371297299862
],
[
-4.241445541381836,
-0.9586501121520996,
-0.10808249562978745
],
[
-3.2544360160827637,
... | [
[
7,
6,
6,
6,
7,
6,
6,
6,
7,
7,
6,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.910812377929688,
0,
0
],
[
0,
6.985847473144531,
0
],
[
0,
0,
3.3856914043426514
]
]
] | [
{
"SMILES": "N#Cc1cnn2c3c(cnc12)C(=O)N1CCc2ccccc2C1C3",
"geom_id": 117701800,
"energy": -63.87260326,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 4,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.92821
}
] |
[
[
[
-3.143110513687134,
-0.7849094867706299,
0.7022593021392822
],
[
-2.825732946395874,
-1.001895546913147,
1.5884548425674438
],
[
-2.053941011428833,
-0.18723508715629578,
0.008814360946416855
],
[
-1.4889365434646606,
... | [
[
8,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
7,
1,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
9.973838806152344,
0,
0
],
[
0,
6.049726486206055,
0
],
[
0,
0,
3.9198412895202637
]
]
] | [
{
"SMILES": "OC1(C2(O)CC(c3ccccc3)ON2)CCCCC1",
"geom_id": 107426401,
"energy": -57.9350273,
"charge": 0,
"totalconfs": 77,
"uniqueconfs": 52,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.7459
}
] |
[
[
[
-4.274549961090088,
-2.220529794692993,
0.5248337984085083
],
[
-4.228060245513916,
-1.217909812927246,
-0.6186521649360657
],
[
-4.993825912475586,
-0.44562697410583496,
-0.4882124364376068
],
[
-4.353895664215088,
-1... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
7,
6,
7,
6,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.36191463470459,
0,
0
],
[
0,
8.13601016998291,
0
],
[
0,
0,
3.4940993785858154
]
]
] | [
{
"SMILES": "CCOC(=O)c1cc(C)nc(N2CCCCC2)c1C#N",
"geom_id": 93320282,
"energy": -58.73461808,
"charge": 0,
"totalconfs": 347,
"uniqueconfs": 46,
"degeneracy": 20,
"relativeenergy": 0,
"boltzmannweight": 0.26293
}
] |
[
[
[
-1.4400317668914795,
-3.2982213497161865,
-0.456444650888443
],
[
-0.27608615159988403,
-2.4340176582336426,
-0.7843457460403442
],
[
1.049649715423584,
-2.738325595855713,
-0.7372984290122986
],
[
1.7715585231781006,
... | [
[
6,
6,
6,
6,
6,
7,
6,
1,
1,
6,
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
6,
6,
6,
6,
8... | [
[
[
12.650053024291992,
0,
0
],
[
0,
9.668957710266113,
0
],
[
0,
0,
5.177546977996826
]
]
] | [
{
"SMILES": "Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1",
"geom_id": 107166854,
"energy": -92.33505742,
"charge": 0,
"totalconfs": 509,
"uniqueconfs": 306,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.2731
}
] |
[
[
[
-1.0655171871185303,
-2.529013156890869,
-3.7999227046966553
],
[
0.20083151757717133,
-2.0437750816345215,
-3.1132993698120117
],
[
0.0006544467760249972,
-0.6837618350982666,
-2.774068593978882
],
[
0.8199010491371155,
... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
8,
6,
8,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1... | [
[
[
13.97459888458252,
0,
0
],
[
0,
8.798409461975098,
0
],
[
0,
0,
8.14903450012207
]
]
] | [
{
"SMILES": "CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F",
"geom_id": 108361678,
"energy": -124.51599878,
"charge": 0,
"totalconfs": 981,
"uniqueconfs": 540,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.17455
}
] |
[
[
[
7.065944194793701,
0.638484001159668,
-0.00008619610161986202
],
[
8.110092163085938,
0.32930755615234375,
-0.00010603400005493313
],
[
6.317049503326416,
-0.5518659949302673,
-0.00005992980004521087
],
[
4.956093788146973,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.22126579284668,
0,
0
],
[
0,
6.597627639770508,
0
],
[
0,
0,
1.7867878675460815
]
]
] | [
{
"SMILES": "COc1ccc(Nc2ncnc3c2oc2ccccc23)cc1",
"geom_id": 94887345,
"energy": -59.9668314,
"charge": 0,
"totalconfs": 36,
"uniqueconfs": 4,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.54597
}
] |
[
[
[
-0.7731286287307739,
-3.0000767707824707,
-0.9800359010696411
],
[
-0.2484295666217804,
-3.2239160537719727,
-0.04863356053829193
],
[
-0.0800366923213005,
-2.5156610012054443,
-1.6728155612945557
],
[
-1.1606048345565796,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
7,
6,
7,
6,
8,
6,
1,
1,
1,
8,
6,
1,... | [
[
[
13.176158905029297,
0,
0
],
[
0,
6.992170810699463,
0
],
[
0,
0,
5.434873104095459
]
]
] | [
{
"SMILES": "COC1(OC)C(/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC",
"geom_id": 117331436,
"energy": -73.90257796,
"charge": 0,
"totalconfs": 1085,
"uniqueconfs": 26,
"degeneracy": 412,
"relativeenergy": 0,
"boltzmannweight": 0.95936
}
] |
[
[
[
-3.5378570556640625,
-2.2863106727600098,
-0.000033351800084346905
],
[
-2.906397581100464,
-1.1061142683029175,
-0.00009904959733830765
],
[
-3.6265010833740234,
-0.013236282393336296,
-0.00033102818997576833
],
[
-3.012266... | [
[
7,
6,
7,
6,
8,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.801511764526367,
0,
0
],
[
0,
5.618061065673828,
0
],
[
0,
0,
4.291600227355957
]
]
] | [
{
"SMILES": "Nc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)n1",
"geom_id": 114544612,
"energy": -52.90063188,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.93877911567688,
-1.8687280416488647,
3.5496881008148193
],
[
-1.6216939687728882,
-1.641915202140808,
2.8316285610198975
],
[
-1.3617390394210815,
-2.4891622066497803,
2.1871085166931152
],
[
-0.8029606938362122,
-1... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
16,
6,
6,
... | [
[
[
9.709245681762695,
0,
0
],
[
0,
8.490108489990234,
0
],
[
0,
0,
7.096301555633545
]
]
] | [
{
"SMILES": "CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)sc2c1CCC2",
"geom_id": 91051380,
"energy": -98.22139279,
"charge": 0,
"totalconfs": 802,
"uniqueconfs": 232,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.21755
}
] |
[
[
[
-5.675435543060303,
-0.5086763501167297,
-0.3563055694103241
],
[
-5.324294090270996,
0.3101322054862976,
0.8789905309677124
],
[
-5.220405101776123,
-0.3467589318752289,
1.7498700618743896
],
[
-6.0818095207214355,
1.... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
1,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
12.050619125366211,
0,
0
],
[
0,
8.07535171508789,
0
],
[
0,
0,
5.970278263092041
]
]
] | [
{
"SMILES": "CCOC(=O)c1nnn2c1nc(N1CCN(c3ccccc3)CC1)c1ccccc12",
"geom_id": 116640430,
"energy": -84.04894094,
"charge": 0,
"totalconfs": 248,
"uniqueconfs": 38,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.38059
}
] |
[
[
[
-3.851999044418335,
-4.325844764709473,
-0.8815146684646606
],
[
-4.429574012756348,
-5.192368030548096,
-0.5636677742004395
],
[
-3.7722837924957275,
-3.4876644611358643,
0.24579770863056183
],
[
-3.106234550476074,
-... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
1,
1,
6,
8,
6,
1,
6,
1,
1,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.334153175354004,
0,
0
],
[
0,
9.700033187866211,
0
],
[
0,
0,
4.1290202140808105
]
]
] | [
{
"SMILES": "COc1ccc(C2(C(=O)Nc3ccc(C)cc3)CCOCC2)cc1",
"geom_id": 111923087,
"energy": -69.70422232,
"charge": 0,
"totalconfs": 259,
"uniqueconfs": 16,
"degeneracy": 78,
"relativeenergy": 0,
"boltzmannweight": 0.6319
}
] |
[
[
[
1.3947303295135498,
2.385716199874878,
-0.8480112552642822
],
[
2.1014397144317627,
1.7438514232635498,
-1.3673676252365112
],
[
0.5291137099266052,
2.5489625930786133,
-1.486384630203247
],
[
1.8741405010223389,
3.340... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
7,
8,
1,
1,
1
]
] | [
[
[
8.900904655456543,
0,
0
],
[
0,
5.846364498138428,
0
],
[
0,
0,
2.5626373291015625
]
]
] | [
{
"SMILES": "CCn1c(NN=O)nc2ccccc21",
"geom_id": 91782429,
"energy": -40.08309088,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.99994
}
] |
[
[
[
-3.4517247676849365,
-3.5306315422058105,
1.4573575258255005
],
[
-2.69661545753479,
-3.2590394020080566,
2.2031514644622803
],
[
-4.3584465980529785,
-2.479656934738159,
1.2307792901992798
],
[
-3.8890531063079834,
-1... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
6,
1,
6,
8,
8,
6,
6,
6,
6,... | [
[
[
15.025422096252441,
0,
0
],
[
0,
8.231453895568848,
0
],
[
0,
0,
6.326421737670898
]
]
] | [
{
"SMILES": "COc1cc(-n2c(=O)c3ccccc3n(CC(=O)OCc3ccccc3)c2=O)cc(OC)c1OC",
"geom_id": 113728245,
"energy": -102.29466533,
"charge": 0,
"totalconfs": 1418,
"uniqueconfs": 274,
"degeneracy": 168,
"relativeenergy": 0,
"boltzmannweight": 0.40428
}
] |
[
[
[
-7.36963415145874,
1.3253109455108643,
0.5609920024871826
],
[
-6.217184066772461,
0.3779550790786743,
0.7818940877914429
],
[
-6.300317287445068,
-0.5542362928390503,
1.551478385925293
],
[
-4.971207141876221,
0.63567... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
7,
6,
6,
1,
6,
1,
6,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
14.719331741333008,
0,
0
],
[
0,
9.081399917602539,
0
],
[
0,
0,
4.040472984313965
]
]
] | [
{
"SMILES": "CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2c(C)cccc2C)c1",
"geom_id": 111438659,
"energy": -80.90125042,
"charge": 0,
"totalconfs": 598,
"uniqueconfs": 60,
"degeneracy": 45,
"relativeenergy": 0,
"boltzmannweight": 0.4003
}
] |
[
[
[
-5.876408576965332,
-1.598725438117981,
-0.0885196104645729
],
[
-4.4581217765808105,
-1.1483126878738403,
0.023974761366844177
],
[
-4.2528462409973145,
0.08460508286952972,
0.47659748792648315
],
[
-3.003422260284424,
... | [
[
6,
6,
7,
6,
7,
6,
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.32160758972168,
0,
0
],
[
0,
6.305783271789551,
0
],
[
0,
0,
6.537691593170166
]
]
] | [
{
"SMILES": "Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1",
"geom_id": 95703904,
"energy": -75.66338247,
"charge": 0,
"totalconfs": 309,
"uniqueconfs": 86,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.22051
}
] |
[
[
[
-4.564444065093994,
-1.652755856513977,
-1.236877202987671
],
[
-4.144269943237305,
-0.4155632257461548,
-0.6162097454071045
],
[
-3.3330719470977783,
-0.6668894290924072,
0.5632894039154053
],
[
-3.9034037590026855,
-... | [
[
6,
7,
6,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1... | [
[
[
9.54157829284668,
0,
0
],
[
0,
7.610957145690918,
0
],
[
0,
0,
5.130708694458008
]
]
] | [
{
"SMILES": "CN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1",
"geom_id": 103632855,
"energy": -79.64315004,
"charge": 0,
"totalconfs": 212,
"uniqueconfs": 31,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.84753
}
] |
[
[
[
-6.484354019165039,
-0.05877052992582321,
0.0028847933281213045
],
[
-5.076937675476074,
0.41533350944519043,
-0.00020130719349253923
],
[
-4.004124641418457,
-0.3818759620189667,
0.0014047223376110196
],
[
-2.65842890739440... | [
[
6,
6,
6,
6,
6,
6,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.202898025512695,
0,
0
],
[
0,
3.46639347076416,
0
],
[
0,
0,
1.7546255588531494
]
]
] | [
{
"SMILES": "C/C=C/C=C/C(=O)Nc1nccs1",
"geom_id": 101605420,
"energy": -37.49768171,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 11,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.8627
}
] |
[
[
[
1.9894468784332275,
3.285879135131836,
-0.4563179016113281
],
[
2.1226940155029297,
1.8159829378128052,
-0.23897716403007507
],
[
1.0723463296890259,
0.9816362261772156,
0.052586816251277924
],
[
1.2922139167785645,
-0... | [
[
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.525434494018555,
0,
0
],
[
0,
7.509535789489746,
0
],
[
0,
0,
1.9057445526123047
]
]
] | [
{
"SMILES": "Cc1[nH]c2ccccc2c(=O)c1C(=O)/C=C/c1ccccc1",
"geom_id": 95012196,
"energy": -59.36171871,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 2,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.94679
}
] |
[
[
[
-4.531437873840332,
-1.9901385307312012,
0.5769935846328735
],
[
-3.645545721054077,
-0.805296778678894,
0.33167019486427307
],
[
-3.5754616260528564,
-0.21555189788341522,
-0.9245521426200867
],
[
-2.76005220413208,
0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.04926872253418,
0,
0
],
[
0,
6.063979148864746,
0
],
[
0,
0,
4.481236934661865
]
]
] | [
{
"SMILES": "Cc1ccc(CNC(=O)C2CCCCC2C(=O)O)cc1",
"geom_id": 122356915,
"energy": -60.15276358,
"charge": 0,
"totalconfs": 99,
"uniqueconfs": 30,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.81358
}
] |
[
[
[
-0.7202914357185364,
-2.2103662490844727,
0.4853447675704956
],
[
-1.142008900642395,
-1.1006265878677368,
0.2218853235244751
],
[
-0.36382856965065,
0.002958486322313547,
0.04914242401719093
],
[
1.0251635313034058,
0... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
1,
8,
1,
1,... | [
[
[
16.42729949951172,
0,
0
],
[
0,
5.6050567626953125,
0
],
[
0,
0,
4.222785949707031
]
]
] | [
{
"SMILES": "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2",
"geom_id": 121586246,
"energy": -72.14046841,
"charge": 0,
"totalconfs": 240,
"uniqueconfs": 66,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.05589
}
] |
[
[
[
-4.816415786743164,
-2.136392593383789,
0.4983684718608856
],
[
-5.602895259857178,
-1.5083752870559692,
0.9228335022926331
],
[
-4.720812797546387,
-3.0612874031066895,
1.0613794326782227
],
[
-5.062299728393555,
-2.3... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
1,
1,
16,
6,
6,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.84025764465332,
0,
0
],
[
0,
6.837261199951172,
0
],
[
0,
0,
4.809699058532715
]
]
] | [
{
"SMILES": "COC(=O)c1c(N)sc(C(=O)NCCc2ccccc2)c1C",
"geom_id": 118905424,
"energy": -64.76143631,
"charge": 0,
"totalconfs": 358,
"uniqueconfs": 46,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.64661
}
] |
[
[
[
-4.213500022888184,
-0.7460761666297913,
0.9702528715133667
],
[
-3.6922035217285156,
-0.3661983609199524,
-0.40721577405929565
],
[
-4.331906318664551,
0.38082724809646606,
-0.8795269727706909
],
[
-3.6116044521331787,
... | [
[
6,
6,
1,
1,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.092428207397461,
0,
0
],
[
0,
5.245220184326172,
0
],
[
0,
0,
2.6596083641052246
]
]
] | [
{
"SMILES": "CCOC(=O)n1c(=O)oc2ccccc21",
"geom_id": 95044046,
"energy": -45.2626881,
"charge": 0,
"totalconfs": 20,
"uniqueconfs": 4,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.80918
}
] |
[
[
[
-1.7187235355377197,
-3.5194993019104004,
-0.36753109097480774
],
[
-0.9693081974983215,
-2.676068067550659,
-0.14990265667438507
],
[
-0.07491536438465118,
-1.6372566223144531,
0.11789938807487488
],
[
-0.24578158557415009,... | [
[
7,
6,
6,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
8,
6,
7,
6,
6,
6,
6,
16,
1,
1,
1
]
] | [
[
[
10.830924034118652,
0,
0
],
[
0,
6.919305801391602,
0
],
[
0,
0,
5.306110382080078
]
]
] | [
{
"SMILES": "N#Cc1nc(-c2cccs2)oc1NCc1ccccc1",
"geom_id": 116349687,
"energy": -53.76604794,
"charge": 0,
"totalconfs": 55,
"uniqueconfs": 23,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.45761
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.