position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-5.305887222290039,
-1.9388766288757324,
-0.34841790795326233
],
[
-4.024686813354492,
-1.166756510734558,
-0.28090813755989075
],
[
-2.818148136138916,
-1.7824821472167969,
-0.5823203325271606
],
[
-1.6200159788131714,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
8,
1,
16,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.677972793579102,
0,
0
],
[
0,
7.148447513580322,
0
],
[
0,
0,
3.8782639503479004
]
]
] | [
{
"SMILES": "Cc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1C",
"geom_id": 97547394,
"energy": -62.10362318,
"charge": 0,
"totalconfs": 209,
"uniqueconfs": 39,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.25502
}
] |
[
[
[
-6.802791595458984,
-0.0003602544020395726,
-0.4866298735141754
],
[
-7.145987510681152,
0.43397295475006104,
-1.4227944612503052
],
[
-7.070260524749756,
0.674207866191864,
0.324145644903183
],
[
-5.294133186340332,
-... | [
[
6,
1,
1,
6,
6,
6,
6,
6,
16,
6,
7,
6,
7,
6,
6,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
1,
1,
1... | [
[
[
13.101156234741211,
0,
0
],
[
0,
8.364848136901855,
0
],
[
0,
0,
5.4386887550354
]
]
] | [
{
"SMILES": "CC1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1",
"geom_id": 114958203,
"energy": -85.65752117,
"charge": 0,
"totalconfs": 241,
"uniqueconfs": 113,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.35278
}
] |
[
[
[
-5.233936786651611,
-1.0475337505340576,
-0.7200692296028137
],
[
-5.395259380340576,
0.0234379805624485,
-0.8608179688453674
],
[
-5.7702836990356445,
-1.3695197105407715,
0.17509697377681732
],
[
-5.571656227111816,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
16,
6,
1,
1,
1
]
] | [
[
[
9.950313568115234,
0,
0
],
[
0,
7.903038024902344,
0
],
[
0,
0,
5.831118106842041
]
]
] | [
{
"SMILES": "COC(=O)c1sc(NC(=O)CSc2nnc(C(C)C)n2C)nc1C",
"geom_id": 107024419,
"energy": -73.04273494,
"charge": 0,
"totalconfs": 1420,
"uniqueconfs": 137,
"degeneracy": 165,
"relativeenergy": 0,
"boltzmannweight": 0.55036
}
] |
[
[
[
-3.535698890686035,
-3.69374680519104,
-1.0953446626663208
],
[
-3.5714938640594482,
-2.26303768157959,
-0.6490048170089722
],
[
-3.2049336433410645,
-1.242052674293518,
-1.5117769241333008
],
[
-3.2511088848114014,
0.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
8,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.554862976074219,
0,
0
],
[
0,
8.036852836608887,
0
],
[
0,
0,
5.529258728027344
]
]
] | [
{
"SMILES": "Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1",
"geom_id": 99823125,
"energy": -83.97135074,
"charge": 0,
"totalconfs": 660,
"uniqueconfs": 128,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.06322
}
] |
[
[
[
0.5646822452545166,
3.053600788116455,
-1.633238673210144
],
[
0.2065909206867218,
2.0987114906311035,
-0.9795321226119995
],
[
-0.9422460794448853,
1.4292583465576172,
-1.2964210510253906
],
[
-1.417043924331665,
0.25... | [
[
8,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
9,
1
]
] | [
[
[
10.400934219360352,
0,
0
],
[
0,
6.266910076141357,
0
],
[
0,
0,
6.279694557189941
]
]
] | [
{
"SMILES": "O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccc(F)c1",
"geom_id": 95054753,
"energy": -67.55825998,
"charge": 0,
"totalconfs": 66,
"uniqueconfs": 18,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.45272
}
] |
[
[
[
-0.35814762115478516,
-2.3086001873016357,
-1.9348124265670776
],
[
-0.5128549337387085,
-2.7507004737854004,
-0.5641665458679199
],
[
-1.4207850694656372,
-1.9283926486968994,
0.20736311376094818
],
[
-0.8457963466644287,
... | [
[
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.337387084960938,
0,
0
],
[
0,
6.833399772644043,
0
],
[
0,
0,
4.188084602355957
]
]
] | [
{
"SMILES": "CN1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1",
"geom_id": 92718682,
"energy": -59.98314193,
"charge": 0,
"totalconfs": 301,
"uniqueconfs": 30,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.3669
}
] |
[
[
[
-6.422834396362305,
0.4258781969547272,
-0.6421613097190857
],
[
-7.201175689697266,
-0.22104884684085846,
-0.24076412618160248
],
[
-5.250473976135254,
0.08341190218925476,
0.054927125573158264
],
[
-4.109265327453613,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
7,
7,
6,
8,
6,
1,
1,
6,
8,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
13.443758010864258,
0,
0
],
[
0,
6.68740701675415,
0
],
[
0,
0,
5.366215705871582
]
]
] | [
{
"SMILES": "COc1cccc(/C=N/NC(=O)CC(C)O)c1OC/C=C/c1ccccc1",
"geom_id": 99942416,
"energy": -79.27037508,
"charge": 0,
"totalconfs": 791,
"uniqueconfs": 332,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.5192
}
] |
[
[
[
-0.8881649971008301,
-0.5177980065345764,
2.003908395767212
],
[
-0.19828331470489502,
-1.3313071727752686,
1.4088913202285767
],
[
1.1270626783370972,
-1.13691246509552,
1.2459039688110352
],
[
2.0296990871429443,
-1.... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
1,
6,
7,
6,
8,
6,
6,
16,
6,
6,
1,
1,
1,
6... | [
[
[
14.112466812133789,
0,
0
],
[
0,
8.695040702819824,
0
],
[
0,
0,
4.576044082641602
]
]
] | [
{
"SMILES": "O=C(CCC1CCCN(C(=O)c2ccsc2)C1)N1CCN(c2ccccn2)CC1",
"geom_id": 114437904,
"energy": -84.53855904,
"charge": 0,
"totalconfs": 152,
"uniqueconfs": 148,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.23432
}
] |
[
[
[
-2.6200408935546875,
-2.010852575302124,
-0.11135032027959824
],
[
-2.727161407470703,
-0.8042920827865601,
-0.04876324161887169
],
[
-1.6859180927276611,
0.07581514865159988,
0.010834699496626854
],
[
-0.3112908601760864,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1
]
] | [
[
[
14.865278244018555,
0,
0
],
[
0,
5.261919975280762,
0
],
[
0,
0,
2.1758832931518555
]
]
] | [
{
"SMILES": "O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1",
"geom_id": 131074667,
"energy": -58.66160842,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 9,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.27641
}
] |
[
[
[
-3.295367956161499,
-1.818982481956482,
1.2607285976409912
],
[
-2.2366456985473633,
-1.2699151039123535,
1.4311672449111938
],
[
-2.093201160430908,
-0.2269018143415451,
2.2556471824645996
],
[
-2.944606304168701,
-0.... | [
[
8,
6,
8,
1,
6,
6,
6,
6,
6,
6,
1,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.647371292114258,
0,
0
],
[
0,
7.725225925445557,
0
],
[
0,
0,
5.958080768585205
]
]
] | [
{
"SMILES": "O=C(O)c1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1",
"geom_id": 104251430,
"energy": -65.4640177,
"charge": 0,
"totalconfs": 69,
"uniqueconfs": 46,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.23338
}
] |
[
[
[
-4.464040756225586,
-0.027361173182725906,
2.8932180404663086
],
[
-3.959423542022705,
-0.25561171770095825,
1.8230596780776978
],
[
-3.3639743328094482,
-1.4532579183578491,
1.2918370962142944
],
[
-3.125570058822632,
... | [
[
8,
6,
6,
7,
7,
7,
6,
7,
6,
7,
1,
6,
1,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6... | [
[
[
9.837899208068848,
0,
0
],
[
0,
8.354253768920898,
0
],
[
0,
0,
6.433762073516846
]
]
] | [
{
"SMILES": "O=c1[nH]c(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2c1nnn2Cc1ccc(OC(F)(F)F)cc1",
"geom_id": 133353055,
"energy": -115.51557294,
"charge": 0,
"totalconfs": 285,
"uniqueconfs": 128,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.49635
}
] |
[
[
[
1.1144580841064453,
3.4291272163391113,
0.0005196311976760626
],
[
1.1331502199172974,
2.2792718410491943,
-0.00025211420143023133
],
[
1.286784291267395,
0.8869262933731079,
-0.0003121471090707928
],
[
0.2413032501935959,
... | [
[
7,
6,
6,
6,
6,
6,
6,
6,
16,
35,
1,
1,
8,
1,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
13.484407424926758,
0,
0
],
[
0,
6.441594123840332,
0
],
[
0,
0,
0.00899853277951479
]
]
] | [
{
"SMILES": "N#C/C(=C(/O)c1ccc(Br)s1)c1nc2ccccc2[nH]1",
"geom_id": 107053486,
"energy": -54.19829088,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.74117
}
] |
[
[
[
-2.0617687702178955,
-1.6508229970932007,
2.29772686958313
],
[
-1.7466843128204346,
-2.0032689571380615,
3.2758915424346924
],
[
-3.1468183994293213,
-1.5951335430145264,
2.280067205429077
],
[
-1.6566228866577148,
-0... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
16,
1,
... | [
[
[
11.261592864990234,
0,
0
],
[
0,
7.404117584228516,
0
],
[
0,
0,
5.891842842102051
]
]
] | [
{
"SMILES": "CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1",
"geom_id": 110665925,
"energy": -81.82012605,
"charge": 0,
"totalconfs": 1125,
"uniqueconfs": 128,
"degeneracy": 36,
"relativeenergy": 0,
"boltzmannweight": 0.27363
}
] |
[
[
[
-3.9375340938568115,
-1.5868793725967407,
-1.1991057395935059
],
[
-3.029832363128662,
-0.7706480622291565,
-0.41979923844337463
],
[
-1.7716437578201294,
-1.2254763841629028,
-0.13063837587833405
],
[
-1.331222414970398,
... | [
[
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
16,
6,
6,
8,
7,
6,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
17,
1,
1,
1,
1,
1
]
] | [
[
[
9.852310180664062,
0,
0
],
[
0,
7.521210670471191,
0
],
[
0,
0,
4.449243068695068
]
]
] | [
{
"SMILES": "Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21",
"geom_id": 92838159,
"energy": -64.7775977,
"charge": 0,
"totalconfs": 121,
"uniqueconfs": 41,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.42875
}
] |
[
[
[
-3.719562292098999,
-2.1672418117523193,
1.9742506742477417
],
[
-2.685938596725464,
-1.8525258302688599,
1.4205000400543213
],
[
-1.6054664850234985,
-2.6773695945739746,
1.4064284563064575
],
[
-0.38625383377075195,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
1,
6,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,... | [
[
[
12.22549819946289,
0,
0
],
[
0,
8.906330108642578,
0
],
[
0,
0,
5.378748893737793
]
]
] | [
{
"SMILES": "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12",
"geom_id": 123030190,
"energy": -84.59678132,
"charge": 0,
"totalconfs": 404,
"uniqueconfs": 123,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.15062
}
] |
[
[
[
0.41544514894485474,
0.9166421890258789,
1.9631211757659912
],
[
-0.02069428376853466,
1.180073618888855,
0.6589291095733643
],
[
0.04679622873663902,
2.556508779525757,
0.34960493445396423
],
[
-0.46623703837394714,
2... | [
[
6,
8,
6,
6,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
8.739055633544922,
0,
0
],
[
0,
7.598176002502441,
0
],
[
0,
0,
4.884366989135742
]
]
] | [
{
"SMILES": "COCCCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O",
"geom_id": 120148263,
"energy": -71.07598054,
"charge": 0,
"totalconfs": 883,
"uniqueconfs": 398,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.20523
}
] |
[
[
[
-4.912989616394043,
-1.3511215448379517,
0.547063946723938
],
[
-4.76998233795166,
-0.874610185623169,
-0.4268270432949066
],
[
-5.804629802703857,
-0.9508897662162781,
1.0274697542190552
],
[
-5.023932456970215,
-2.43... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
6,
8,
7,
1,
1,
6,
1,
1,
1,
1,
17,
1,
1,
1
]
] | [
[
[
9.5435209274292,
0,
0
],
[
0,
7.6885175704956055,
0
],
[
0,
0,
5.489012718200684
]
]
] | [
{
"SMILES": "COc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1",
"geom_id": 111764243,
"energy": -76.9208103,
"charge": 0,
"totalconfs": 446,
"uniqueconfs": 65,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.77653
}
] |
[
[
[
4.929014205932617,
-2.97548246383667,
0.6876243948936462
],
[
4.022836208343506,
-2.077381134033203,
-0.0957970917224884
],
[
2.65775990486145,
-2.264479875564575,
-0.0626443475484848
],
[
1.782045841217041,
-1.4242737... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
8,
6,
6,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
7,
16,
7,
6,
1,
1,
6,
1,
1,
1,
6,
6,
6,
6,
6,
8,
... | [
[
[
12.7465181350708,
0,
0
],
[
0,
8.007538795471191,
0
],
[
0,
0,
5.153102874755859
]
]
] | [
{
"SMILES": "Cc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1C",
"geom_id": 110059017,
"energy": -97.1231998,
"charge": 0,
"totalconfs": 508,
"uniqueconfs": 93,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.49346
}
] |
[
[
[
3.9403741359710693,
0.5333855152130127,
-3.078242063522339
],
[
4.7697672843933105,
-0.1553950160741806,
-3.261950969696045
],
[
2.8898608684539795,
-0.10545983910560608,
-2.3814945220947266
],
[
3.1580777168273926,
-0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
7,
6,
8,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
7,
6,
8,
6,
1,
8,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1... | [
[
[
10.423501968383789,
0,
0
],
[
0,
7.295615196228027,
0
],
[
0,
0,
7.419460296630859
]
]
] | [
{
"SMILES": "COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1",
"geom_id": 91949308,
"energy": -96.34590267,
"charge": 0,
"totalconfs": 206,
"uniqueconfs": 110,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.23669
}
] |
[
[
[
-5.131250381469727,
-1.2227270603179932,
-0.8997299671173096
],
[
-3.9823272228240967,
-0.2277863472700119,
-0.8803296089172363
],
[
-4.266931533813477,
0.9575144648551941,
-1.801627516746521
],
[
-4.343615531921387,
0... | [
[
6,
6,
6,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
8,
1,
1,
6,
1,
16,
1,
6,
8,
8,
1,
1,
1
]
] | [
[
[
12.773030281066895,
0,
0
],
[
0,
6.760897636413574,
0
],
[
0,
0,
5.014683723449707
]
]
] | [
{
"SMILES": "CC1(C)SC2C(NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2C1C(=O)[O-]",
"geom_id": 131177776,
"energy": -78.5421874,
"charge": -2,
"totalconfs": 197,
"uniqueconfs": 11,
"degeneracy": 45,
"relativeenergy": 0,
"boltzmannweight": 0.54545
}
] |
[
[
[
-6.645784378051758,
-0.6491659879684448,
-0.671901524066925
],
[
-6.4063825607299805,
-0.5951194763183594,
-1.737991452217102
],
[
-7.699410438537598,
-0.4170108139514923,
-0.526839554309845
],
[
-6.442625522613525,
-1... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
6,
6,
1,
1,
6,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.105960845947266,
0,
0
],
[
0,
7.844643592834473,
0
],
[
0,
0,
5.037916660308838
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1",
"geom_id": 101821311,
"energy": -80.72660935,
"charge": 0,
"totalconfs": 332,
"uniqueconfs": 107,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.19664
}
] |
[
[
[
1.4196903705596924,
2.2706778049468994,
-0.13015535473823547
],
[
1.4038887023925781,
1.066775918006897,
-0.03712901845574379
],
[
0.30111372470855713,
0.30498459935188293,
0.05235399305820465
],
[
-0.9919583201408386,
... | [
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
11.32130241394043,
0,
0
],
[
0,
6.96198844909668,
0
],
[
0,
0,
0.22018325328826904
]
]
] | [
{
"SMILES": "O=C(Oc1cccc2cccnc12)c1ccccc1",
"geom_id": 85562339,
"energy": -50.91694318,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 46,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.33184
}
] |
[
[
[
-2.017284631729126,
-3.363929033279419,
-0.42533597350120544
],
[
-1.7999897003173828,
-2.4178500175476074,
0.3073796331882477
],
[
-0.5670146942138672,
-1.8704068660736084,
0.4136664867401123
],
[
-0.19088014960289001,
... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1
]
] | [
[
[
10.71006965637207,
0,
0
],
[
0,
6.666468620300293,
0
],
[
0,
0,
4.857782363891602
]
]
] | [
{
"SMILES": "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1",
"geom_id": 106590353,
"energy": -67.1339948,
"charge": 0,
"totalconfs": 217,
"uniqueconfs": 61,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.46998
}
] |
[
[
[
3.0196542739868164,
2.5501112937927246,
-0.47668659687042236
],
[
3.737699031829834,
1.2775238752365112,
-0.16094277799129486
],
[
5.1199517250061035,
1.2025279998779297,
-0.27792152762413025
],
[
5.806321620941162,
0.... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
1,
1,
16,
6,
8,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.340377807617188,
0,
0
],
[
0,
5.938078880310059,
0
],
[
0,
0,
3.6630096435546875
]
]
] | [
{
"SMILES": "Cc1ccccc1C(=O)NC(=S)NC1CCSC1=O",
"geom_id": 94257137,
"energy": -55.48278522,
"charge": 0,
"totalconfs": 62,
"uniqueconfs": 22,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.279
}
] |
[
[
[
-6.785670757293701,
-1.2800525426864624,
0.4029393196105957
],
[
-7.862424373626709,
-1.1195929050445557,
0.39827895164489746
],
[
-6.216230869293213,
-0.044672369956970215,
0.03534166142344475
],
[
-4.8697829246521,
0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
6,
8,
1,
6,
1,
1,
6,
9,
9,
9,
1,
1,
1,
1
]
] | [
[
[
12.261943817138672,
0,
0
],
[
0,
8.789762496948242,
0
],
[
0,
0,
3.540778875350952
]
]
] | [
{
"SMILES": "COc1ccc(C2=NN(C(=O)c3cccs3)C(O)(C(F)(F)F)C2)cc1",
"geom_id": 101692834,
"energy": -76.38869042,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 2,
"degeneracy": 34,
"relativeenergy": 0,
"boltzmannweight": 0.95167
}
] |
[
[
[
4.192911624908447,
2.995678186416626,
-0.15904971957206726
],
[
4.499230861663818,
3.8360354900360107,
0.45795542001724243
],
[
5.0178728103637695,
2.2931323051452637,
-0.23724408447742462
],
[
3.9612767696380615,
3.35... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,... | [
[
[
11.354406356811523,
0,
0
],
[
0,
8.11945915222168,
0
],
[
0,
0,
4.7349700927734375
]
]
] | [
{
"SMILES": "CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1",
"geom_id": 118472026,
"energy": -92.27815985,
"charge": 0,
"totalconfs": 694,
"uniqueconfs": 142,
"degeneracy": 51,
"relativeenergy": 0,
"boltzmannweight": 0.82364
}
] |
[
[
[
-2.031433343887329,
-3.7850306034088135,
-2.6369848251342773
],
[
-2.41723370552063,
-2.5711936950683594,
-1.8485888242721558
],
[
-2.86313533782959,
-1.4261871576309204,
-2.5042545795440674
],
[
-3.191138744354248,
-0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
6,
1,
1,
6,
6,
8,
7,
6,
6,
1,
6,
6,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.238446235656738,
0,
0
],
[
0,
8.869207382202148,
0
],
[
0,
0,
7.964328289031982
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccco3)CC2)cc1",
"geom_id": 122036740,
"energy": -96.46591112,
"charge": 0,
"totalconfs": 622,
"uniqueconfs": 239,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.12746
}
] |
[
[
[
-5.604346752166748,
-3.6264286041259766,
0.2693217396736145
],
[
-4.684792995452881,
-3.3849503993988037,
-0.9194077253341675
],
[
-3.920759677886963,
-4.167698383331299,
-0.9717941284179688
],
[
-5.248948574066162,
-3... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
7,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
6,
1,
1,... | [
[
[
12.530364990234375,
0,
0
],
[
0,
10.66169548034668,
0
],
[
0,
0,
5.292593955993652
]
]
] | [
{
"SMILES": "CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2",
"geom_id": 107937454,
"energy": -84.49192519,
"charge": 0,
"totalconfs": 665,
"uniqueconfs": 57,
"degeneracy": 86,
"relativeenergy": 0,
"boltzmannweight": 0.37391
}
] |
[
[
[
1.1179777383804321,
1.9805723428726196,
0.6144888401031494
],
[
0.00871101301163435,
1.6076463460922241,
0.32292410731315613
],
[
-0.9200043082237244,
2.387584686279297,
-0.3508073091506958
],
[
-2.1553804874420166,
1.... | [
[
8,
6,
7,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
17,
1,
1,
1,
1,
1,
6,
9,
9,
9,
1,
1
]
] | [
[
[
9.564090728759766,
0,
0
],
[
0,
5.015650749206543,
0
],
[
0,
0,
4.879190921783447
]
]
] | [
{
"SMILES": "O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl",
"geom_id": 96274562,
"energy": -58.68083241,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 9,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.47281
}
] |
[
[
[
-4.942335605621338,
-2.948699474334717,
0.6914443969726562
],
[
-4.836856365203857,
-1.440807819366455,
0.8840774297714233
],
[
-3.9794392585754395,
-0.7904034852981567,
-0.19820015132427216
],
[
-3.875298023223877,
0.... | [
[
6,
6,
6,
6,
6,
1,
1,
8,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.028814315795898,
0,
0
],
[
0,
5.857554912567139,
0
],
[
0,
0,
4.12766170501709
]
]
] | [
{
"SMILES": "CCCCCOC(=O)c1ccc(N(C)C)cc1",
"geom_id": 85463496,
"energy": -51.76598362,
"charge": 0,
"totalconfs": 1321,
"uniqueconfs": 78,
"degeneracy": 69,
"relativeenergy": 0,
"boltzmannweight": 0.12835
}
] |
[
[
[
4.96750545501709,
2.611755847930908,
-0.0017091685440391302
],
[
5.96473503112793,
3.0486667156219482,
-0.0030053320806473494
],
[
5.163618564605713,
1.217810869216919,
0.00043752859346568584
],
[
4.0673699378967285,
0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
7,
7,
6,
16,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.780332565307617,
0,
0
],
[
0,
6.247784614562988,
0
],
[
0,
0,
4.294820785522461
]
]
] | [
{
"SMILES": "COc1ccc2[nH]c3nc(SC(C)C)nnc3c2c1",
"geom_id": 136562239,
"energy": -53.99621502,
"charge": 0,
"totalconfs": 200,
"uniqueconfs": 12,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.34762
}
] |
[
[
[
-5.01142692565918,
-3.0542285442352295,
0.34710416197776794
],
[
-4.367356777191162,
-3.657680034637451,
0.9936757683753967
],
[
-4.703347206115723,
-1.6828936338424683,
0.4473651945590973
],
[
-3.4693198204040527,
-1.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
7,
6,
6,
1,
1,
6,
6,
8,
7,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.99765396118164,
0,
0
],
[
0,
7.610049247741699,
0
],
[
0,
0,
4.4054059982299805
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12",
"geom_id": 117602848,
"energy": -71.99631796,
"charge": 0,
"totalconfs": 196,
"uniqueconfs": 62,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.74567
}
] |
[
[
[
-4.759891033172607,
-0.1818331480026245,
0.00789925828576088
],
[
-3.2640950679779053,
-0.10422270745038986,
0.020048366859555244
],
[
-2.6097617149353027,
1.1085145473480225,
0.19400574266910553
],
[
-1.2305231094360352,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
7,
7,
1,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.375715255737305,
0,
0
],
[
0,
4.3423967361450195,
0
],
[
0,
0,
1.7314950227737427
]
]
] | [
{
"SMILES": "Cc1ccc(-c2cc(N)n[nH]2)cc1",
"geom_id": 119152903,
"energy": -35.77609572,
"charge": 0,
"totalconfs": 43,
"uniqueconfs": 1,
"degeneracy": 43,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-4.345560073852539,
-1.9185256958007812,
0.05377970263361931
],
[
-4.834745407104492,
-1.5813652276992798,
-0.8581351041793823
],
[
-5.080255031585693,
-2.4251201152801514,
0.6737468242645264
],
[
-3.5649118423461914,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
7,
1,
6,
6,
1,
1,
6,
1,
6,
6,
1,
1,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.745356559753418,
0,
0
],
[
0,
5.699991226196289,
0
],
[
0,
0,
4.47552490234375
]
]
] | [
{
"SMILES": "CCN(CC)C(=O)NC1CCCCCCC1",
"geom_id": 110574611,
"energy": -51.06628864,
"charge": 0,
"totalconfs": 614,
"uniqueconfs": 140,
"degeneracy": 33,
"relativeenergy": 0,
"boltzmannweight": 0.28815
}
] |
[
[
[
-4.263720989227295,
-2.284646511077881,
0.045854635536670685
],
[
-3.562467336654663,
-2.452028751373291,
1.2500931024551392
],
[
-2.04325532913208,
-2.4125943183898926,
1.0711965560913086
],
[
-1.574417233467102,
-2.7... | [
[
8,
6,
6,
1,
1,
6,
7,
6,
6,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
7,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.91759967803955,
0,
0
],
[
0,
8.097925186157227,
0
],
[
0,
0,
5.354063987731934
]
]
] | [
{
"SMILES": "OCCC1CN(Cc2cccc3nonc23)CCN1C1CCCCC1",
"geom_id": 119690253,
"energy": -74.75487137,
"charge": 0,
"totalconfs": 274,
"uniqueconfs": 263,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.17458
}
] |
[
[
[
6.201618671417236,
0.5321057438850403,
-0.4193965792655945
],
[
5.21309232711792,
1.1229721307754517,
0.3987530469894409
],
[
4.50790548324585,
2.178040027618408,
-0.19132572412490845
],
[
5.195179462432861,
2.90222668... | [
[
6,
8,
6,
1,
1,
6,
7,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
16,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
9,
1,
1,
1,
1,
1,
1... | [
[
[
13.296257019042969,
0,
0
],
[
0,
9.480634689331055,
0
],
[
0,
0,
4.617893218994141
]
]
] | [
{
"SMILES": "COCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O",
"geom_id": 104890880,
"energy": -90.83463641,
"charge": 0,
"totalconfs": 306,
"uniqueconfs": 153,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.20734
}
] |
[
[
[
-0.31581994891166687,
-3.496938467025757,
0.12392697483301163
],
[
-0.33179908990859985,
-3.7764668464660645,
1.1746057271957397
],
[
0.12814266979694366,
-2.5074846744537354,
0.03487870842218399
],
[
0.32875218987464905,
... | [
[
6,
1,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
7,
6,
8,
6,
6,
16,
7,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6... | [
[
[
9.181594848632812,
0,
0
],
[
0,
9.047916412353516,
0
],
[
0,
0,
7.5988383293151855
]
]
] | [
{
"SMILES": "CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1",
"geom_id": 98425494,
"energy": -82.70232307,
"charge": 0,
"totalconfs": 735,
"uniqueconfs": 173,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.13013
}
] |
[
[
[
-1.3648996353149414,
-1.074479579925537,
1.9267181158065796
],
[
-0.6363985538482666,
-0.30486056208610535,
2.1631112098693848
],
[
-2.3612992763519287,
-0.6671434640884399,
2.0778937339782715
],
[
-1.2265468835830688,
... | [
[
6,
1,
1,
1,
6,
6,
7,
8,
1,
6,
1,
1,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.260757446289062,
0,
0
],
[
0,
8.320367813110352,
0
],
[
0,
0,
4.537248611450195
]
]
] | [
{
"SMILES": "CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1",
"geom_id": 117709694,
"energy": -58.59649101,
"charge": 0,
"totalconfs": 128,
"uniqueconfs": 20,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.80274
}
] |
[
[
[
-2.1101412773132324,
-0.8894259333610535,
2.9691543579101562
],
[
-2.820317268371582,
-0.6968829035758972,
3.7691562175750732
],
[
-2.63954496383667,
-1.3381849527359009,
2.1311793327331543
],
[
-1.391699194908142,
-1.... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
1,
1,
6,
1,
1,
6,
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
35,
1,
17,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.272573471069336,
0,
0
],
[
0,
5.7346577644348145,
0
],
[
0,
0,
6.0081353187561035
]
]
] | [
{
"SMILES": "CCCC[NH2+]CCOCCOc1ccc(Cl)cc1Br",
"geom_id": 131576814,
"energy": -60.49574656,
"charge": 1,
"totalconfs": 1016,
"uniqueconfs": 474,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.1885
}
] |
[
[
[
-4.986583709716797,
-3.4140985012054443,
-0.6968213319778442
],
[
-5.635848522186279,
-2.6710894107818604,
0.46729710698127747
],
[
-5.771155834197998,
-1.2852954864501953,
0.22324664890766144
],
[
-4.683082580566406,
... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
7,
6,
7,
7,
6,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
... | [
[
[
12.378759384155273,
0,
0
],
[
0,
8.526491165161133,
0
],
[
0,
0,
5.062073707580566
]
]
] | [
{
"SMILES": "CCOc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1",
"geom_id": 118477693,
"energy": -71.22233311,
"charge": 0,
"totalconfs": 259,
"uniqueconfs": 11,
"degeneracy": 38,
"relativeenergy": 0,
"boltzmannweight": 0.18326
}
] |
[
[
[
6.864188194274902,
-0.18328572809696198,
-1.8396176099777222
],
[
7.746644020080566,
0.38083842396736145,
-2.1370840072631836
],
[
6.364967346191406,
-0.5704553723335266,
-2.73447847366333
],
[
7.168692588806152,
-1.02... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
7,
6,
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
16,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
13.55961799621582,
0,
0
],
[
0,
7.702221870422363,
0
],
[
0,
0,
5.492964744567871
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC",
"geom_id": 101551402,
"energy": -80.08881927,
"charge": 0,
"totalconfs": 715,
"uniqueconfs": 99,
"degeneracy": 44,
"relativeenergy": 0,
"boltzmannweight": 0.45718
}
] |
[
[
[
3.230677843093872,
0.27613216638565063,
-2.6019482612609863
],
[
2.4303789138793945,
0.023144539445638657,
-1.4342386722564697
],
[
1.4280116558074951,
-0.8997091054916382,
-1.397607445716858
],
[
1.0739656686782837,
-... | [
[
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
6,
1,
6,
7,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.351977348327637,
0,
0
],
[
0,
6.598357200622559,
0
],
[
0,
0,
6.853329658508301
]
]
] | [
{
"SMILES": "CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21",
"geom_id": 104624722,
"energy": -62.24878196,
"charge": 0,
"totalconfs": 7,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.57103
}
] |
[
[
[
-6.592201232910156,
-0.3757234215736389,
-0.42906489968299866
],
[
-6.405318737030029,
-0.8298501372337341,
-1.3996210098266602
],
[
-6.387162685394287,
0.6894383430480957,
-0.5042954683303833
],
[
-7.641275405883789,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
6,
6,
8,
1,
6,
8,
7,
6,
1,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.400867462158203,
0,
0
],
[
0,
5.2660417556762695,
0
],
[
0,
0,
4.427452087402344
]
]
] | [
{
"SMILES": "CCc1ccc2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1",
"geom_id": 93965412,
"energy": -64.68187536,
"charge": 0,
"totalconfs": 198,
"uniqueconfs": 46,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.3236
}
] |
[
[
[
-1.8550339937210083,
-1.0690295696258545,
2.0851023197174072
],
[
-1.4711264371871948,
-1.4214400053024292,
0.9845380783081055
],
[
-2.335897922515869,
-1.833662509918213,
0.016156978905200958
],
[
-1.9816118478775024,
... | [
[
8,
6,
7,
1,
6,
1,
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1
]
] | [
[
[
9.224469184875488,
0,
0
],
[
0,
6.204689025878906,
0
],
[
0,
0,
4.454811096191406
]
]
] | [
{
"SMILES": "O=C(NCCNC(=O)c1ccccn1)c1ccc(Cl)cc1",
"geom_id": 118003954,
"energy": -60.73341966,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 28,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.73351
}
] |
[
[
[
-0.9540610909461975,
-4.692237854003906,
-1.5493338108062744
],
[
-0.22168241441249847,
-5.505984783172607,
-1.5336718559265137
],
[
-0.9031599164009094,
-3.925286293029785,
-0.37432804703712463
],
[
0.28107544779777527,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6... | [
[
[
11.212209701538086,
0,
0
],
[
0,
9.697014808654785,
0
],
[
0,
0,
7.827467918395996
]
]
] | [
{
"SMILES": "COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1OC",
"geom_id": 119771394,
"energy": -113.27895574,
"charge": 0,
"totalconfs": 273,
"uniqueconfs": 56,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.75791
}
] |
[
[
[
-4.343421936035156,
-2.6413869857788086,
-0.25090694427490234
],
[
-3.8834381103515625,
-3.6168482303619385,
-0.09634983539581299
],
[
-3.3065600395202637,
-1.7036018371582031,
-0.10258909314870834
],
[
-3.6131739616394043,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1... | [
[
[
11.906667709350586,
0,
0
],
[
0,
7.203961372375488,
0
],
[
0,
0,
5.398530960083008
]
]
] | [
{
"SMILES": "COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1",
"geom_id": 111604866,
"energy": -66.37505177,
"charge": 0,
"totalconfs": 442,
"uniqueconfs": 56,
"degeneracy": 112,
"relativeenergy": 0,
"boltzmannweight": 0.8734
}
] |
[
[
[
3.8628997802734375,
1.4959641695022583,
-0.0007675095112062991
],
[
3.4597384929656982,
0.36523211002349854,
-0.0007370215025730431
],
[
4.283984184265137,
-0.6926060318946838,
-0.0021151436958462
],
[
3.7666068077087402,
... | [
[
8,
6,
8,
1,
6,
7,
7,
6,
6,
1,
6,
6,
6,
6,
16,
1,
1,
1,
1
]
] | [
[
[
9.346277236938477,
0,
0
],
[
0,
4.544673919677734,
0
],
[
0,
0,
0.00624365359544754
]
]
] | [
{
"SMILES": "O=C(O)c1cc(-c2cccs2)[nH]n1",
"geom_id": 108950884,
"energy": -37.39841271,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.81194
}
] |
[
[
[
-0.3682171106338501,
-0.968154788017273,
-1.6100319623947144
],
[
-0.27931544184684753,
-1.7594103813171387,
-0.6967698931694031
],
[
0.8695065975189209,
-1.9843811988830566,
0.0029848848935216665
],
[
2.1178629398345947,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
7,
8,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.085626602172852,
0,
0
],
[
0,
6.883617877960205,
0
],
[
0,
0,
4.729333400726318
]
]
] | [
{
"SMILES": "O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1",
"geom_id": 108600547,
"energy": -83.10394304,
"charge": 0,
"totalconfs": 120,
"uniqueconfs": 63,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.41137
}
] |
[
[
[
8.241178512573242,
2.581442356109619,
-0.5072135329246521
],
[
9.21122932434082,
3.073920488357544,
-0.46753501892089844
],
[
8.476247787475586,
1.2267216444015503,
-0.21442066133022308
],
[
7.307191371917725,
0.445010... | [
[
6,
1,
8,
6,
6,
1,
1,
6,
8,
6,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
6,
8,
8,
6,
1,
1,... | [
[
[
17.827369689941406,
0,
0
],
[
0,
7.142460823059082,
0
],
[
0,
0,
6.254001140594482
]
]
] | [
{
"SMILES": "CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O",
"geom_id": 85170761,
"energy": -129.74957608,
"charge": 0,
"totalconfs": 1588,
"uniqueconfs": 173,
"degeneracy": 124,
"relativeenergy": 0,
... |
[
[
[
-3.040651559829712,
-0.9606332778930664,
-2.1949291229248047
],
[
-2.990924119949341,
-1.9188427925109863,
-1.6824227571487427
],
[
-4.04118537902832,
-0.8357540965080261,
-2.6001861095428467
],
[
-2.3272619247436523,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,... | [
[
[
12.915977478027344,
0,
0
],
[
0,
6.832642555236816,
0
],
[
0,
0,
5.7531819343566895
]
]
] | [
{
"SMILES": "CC(NC(=O)C(Cc1ccccc1)n1cccc1)c1ccccc1",
"geom_id": 94982716,
"energy": -66.10486184,
"charge": 0,
"totalconfs": 342,
"uniqueconfs": 74,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.41222
}
] |
[
[
[
-6.316040515899658,
-0.05533421039581299,
-0.053905945271253586
],
[
-4.896395683288574,
0.46692603826522827,
0.06515749543905258
],
[
-4.635435581207275,
1.6280992031097412,
0.27919623255729675
],
[
-3.971278667449951,
... | [
[
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.983757019042969,
0,
0
],
[
0,
4.674192428588867,
0
],
[
0,
0,
2.1232428550720215
]
]
] | [
{
"SMILES": "CC(=O)Nc1ccc(N=Cc2ccc[nH]2)cc1",
"geom_id": 122941935,
"energy": -47.3002535,
"charge": 0,
"totalconfs": 98,
"uniqueconfs": 15,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.48317
}
] |
[
[
[
6.186396598815918,
0.05850984901189804,
0.8461250066757202
],
[
4.829309463500977,
-0.5024172067642212,
0.548192024230957
],
[
3.725466012954712,
-0.16834941506385803,
1.323076844215393
],
[
2.4724063873291016,
-0.6901... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
7,
6,
16,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.98470401763916,
0,
0
],
[
0,
6.312673568725586,
0
],
[
0,
0,
4.76178503036499
]
]
] | [
{
"SMILES": "Cc1ccc(Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1",
"geom_id": 111802798,
"energy": -74.56476438,
"charge": 0,
"totalconfs": 570,
"uniqueconfs": 118,
"degeneracy": 29,
"relativeenergy": 0,
"boltzmannweight": 0.42586
}
] |
[
[
[
-6.638932228088379,
-0.20390702784061432,
-0.1493181437253952
],
[
-6.794177532196045,
0.3745369017124176,
-1.0655385255813599
],
[
-5.320499897003174,
-0.6894915699958801,
-0.06222229823470116
],
[
-4.298190593719482,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
6,
6,
7,
6,
7,
7,
7,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.944194793701172,
0,
0
],
[
0,
6.824833869934082,
0
],
[
0,
0,
4.740172386169434
]
]
] | [
{
"SMILES": "COc1cccc(C2=CC(c3ccccc3)n3nnnc3N2)c1",
"geom_id": 119681881,
"energy": -62.6997646,
"charge": 0,
"totalconfs": 59,
"uniqueconfs": 12,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.1476
}
] |
[
[
[
4.619736671447754,
0.3452762961387634,
2.7445530891418457
],
[
4.0465826988220215,
1.2220165729522705,
2.4546127319335938
],
[
5.32322359085083,
0.6322090029716492,
3.522404909133911
],
[
3.933995246887207,
-0.39231470... | [
[
6,
1,
1,
1,
6,
7,
6,
1,
6,
7,
6,
8,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6... | [
[
[
13.273798942565918,
0,
0
],
[
0,
6.982127666473389,
0
],
[
0,
0,
6.676628112792969
]
]
] | [
{
"SMILES": "CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)CC1",
"geom_id": 97521883,
"energy": -80.86140626,
"charge": 0,
"totalconfs": 477,
"uniqueconfs": 156,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.37036
}
] |
[
[
[
-2.5114035606384277,
-3.007344961166382,
1.2095415592193604
],
[
-3.259547472000122,
-2.0764057636260986,
0.9459283351898193
],
[
-3.2474381923675537,
-0.9052951335906982,
1.5983322858810425
],
[
-3.8216750621795654,
-... | [
[
8,
6,
7,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
35,
1,
1,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1... | [
[
[
12.481215476989746,
0,
0
],
[
0,
9.254249572753906,
0
],
[
0,
0,
6.730245590209961
]
]
] | [
{
"SMILES": "O=C(CN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1",
"geom_id": 113279572,
"energy": -84.4424564,
"charge": 0,
"totalconfs": 309,
"uniqueconfs": 207,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.17044
}
] |
[
[
[
-1.9540358781814575,
-3.1183834075927734,
-1.0928107500076294
],
[
-2.3481922149658203,
-1.8224865198135376,
-0.48653361201286316
],
[
-3.261272430419922,
-1.7170721292495728,
0.4661656320095062
],
[
-3.383596658706665,
... | [
[
6,
6,
7,
7,
6,
6,
17,
6,
8,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.774713516235352,
0,
0
],
[
0,
7.308319091796875,
0
],
[
0,
0,
4.871494770050049
]
]
] | [
{
"SMILES": "Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl",
"geom_id": 112627099,
"energy": -64.35429105,
"charge": 0,
"totalconfs": 80,
"uniqueconfs": 7,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.91393
}
] |
[
[
[
-5.177069664001465,
-0.7810647487640381,
1.6775718927383423
],
[
-4.937804698944092,
-0.6660863161087036,
2.732503890991211
],
[
-6.226381778717041,
-1.0493587255477905,
1.5848889350891113
],
[
-4.565511703491211,
-1.5... | [
[
6,
1,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
7,
6,
8,
6,
1,
1,
8,
6,
8,
6,
1,
6,
6,
8,
6,
6,
6,
6,
16,
1,
1,
1,
1,
... | [
[
[
11.767230033874512,
0,
0
],
[
0,
8.050240516662598,
0
],
[
0,
0,
5.885478496551514
]
]
] | [
{
"SMILES": "CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2cccs2)ccc1C",
"geom_id": 133201770,
"energy": -95.00699518,
"charge": 0,
"totalconfs": 519,
"uniqueconfs": 181,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.29604
}
] |
[
[
[
-0.9940230846405029,
-3.0035483837127686,
-1.4822114706039429
],
[
-0.13806545734405518,
-2.5676040649414062,
-0.9554097056388855
],
[
-2.1186881065368652,
-3.1174495220184326,
-0.6449967622756958
],
[
-2.660679817199707,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
7,
6,
7,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
1,
1,
1,
1... | [
[
[
9.707857131958008,
0,
0
],
[
0,
7.473917007446289,
0
],
[
0,
0,
5.326056957244873
]
]
] | [
{
"SMILES": "COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1",
"geom_id": 93924763,
"energy": -68.51934263,
"charge": 0,
"totalconfs": 351,
"uniqueconfs": 164,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.16552
}
] |
[
[
[
-0.8846489191055298,
-3.4301440715789795,
0.1329878568649292
],
[
-0.324847936630249,
-2.06119441986084,
-0.22655409574508667
],
[
0.415519118309021,
-1.4541429281234741,
0.9668722748756409
],
[
0.8417094349861145,
-0.... | [
[
6,
6,
6,
7,
6,
7,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,... | [
[
[
15.239269256591797,
0,
0
],
[
0,
8.342691421508789,
0
],
[
0,
0,
6.044432640075684
]
]
] | [
{
"SMILES": "CCCn1c(=NC(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21",
"geom_id": 98418194,
"energy": -92.01655839,
"charge": 0,
"totalconfs": 280,
"uniqueconfs": 28,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.11219
}
] |
[
[
[
-4.471661567687988,
-2.410756826400757,
-0.012149965390563011
],
[
-3.9399962425231934,
-1.3385300636291504,
-0.006021256558597088
],
[
-3.293964385986328,
-0.03369883820414543,
0.001298804534599185
],
[
-1.8493233919143677,... | [
[
6,
6,
6,
7,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.027530670166016,
0,
0
],
[
0,
7.689700126647949,
0
],
[
0,
0,
6.824525833129883
]
]
] | [
{
"SMILES": "C#CC(CC)(CC)NC(=O)Nc1ccccc1C(=O)OC",
"geom_id": 103515114,
"energy": -62.49284788,
"charge": 0,
"totalconfs": 418,
"uniqueconfs": 34,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.54961
}
] |
[
[
[
-6.126327991485596,
-0.9128062725067139,
-0.0915105789899826
],
[
-5.248467445373535,
0.013942323625087738,
0.602284848690033
],
[
-4.731508731842041,
-0.4649870991706848,
1.333801507949829
],
[
-4.322957992553711,
0.7... | [
[
6,
7,
1,
6,
6,
8,
1,
6,
8,
1,
6,
6,
8,
1,
1,
1,
1,
8,
6,
8,
6,
1,
6,
8,
6,
6,
1,
1,
1,
1,
6,
8,
1,
6,
8,
1,
1,
1,
8,
6,
6,
8,
1,
6,
8,... | [
[
[
12.031410217285156,
0,
0
],
[
0,
9.60798454284668,
0
],
[
0,
0,
6.221942901611328
]
]
] | [
{
"SMILES": "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H]([NH2+]C(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O",
"geom_id": 136746798,
"energy": -135.3527161,
"charge": 1,
"totalconfs": 430,
"uniqueconfs": 137,
"degeneracy": 18,
"relativee... |
[
[
[
-0.847404956817627,
-3.6506497859954834,
0.21014365553855896
],
[
-0.5321199297904968,
-2.5501015186309814,
-0.19468362629413605
],
[
-1.4101505279541016,
-1.7039055824279785,
-0.7937755584716797
],
[
-1.089680552482605,
... | [
[
8,
6,
7,
1,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
16,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.804910659790039,
0,
0
],
[
0,
6.811102867126465,
0
],
[
0,
0,
6.4226789474487305
]
]
] | [
{
"SMILES": "O=C(NCc1ccccn1)c1ccc2c(c1)N(Cc1ccccc1)CCS2",
"geom_id": 101003696,
"energy": -73.90956159,
"charge": 0,
"totalconfs": 226,
"uniqueconfs": 134,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.13287
}
] |
[
[
[
2.3768601417541504,
3.6033923625946045,
-0.11590423434972763
],
[
3.75488543510437,
2.9648501873016357,
-0.031951408833265305
],
[
4.271446704864502,
3.293027877807617,
0.8793099522590637
],
[
4.3575053215026855,
3.243... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
6,
8,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
15.613988876342773,
0,
0
],
[
0,
8.20341682434082,
0
],
[
0,
0,
3.0823912620544434
]
]
] | [
{
"SMILES": "CCOc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3",
"geom_id": 116430768,
"energy": -79.89618755,
"charge": 0,
"totalconfs": 128,
"uniqueconfs": 48,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.34766
}
] |
[
[
[
4.006764888763428,
0.15685734152793884,
-2.082461357116699
],
[
4.025291919708252,
0.7948771715164185,
-2.962275505065918
],
[
4.956262111663818,
-0.37064844369888306,
-2.017608165740967
],
[
3.768079996109009,
0.99098... | [
[
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
8,
6,
7,
6,
6,
7,
6,
1,
1,
1,
6,
8,
7,
6,
8,
7,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.875572204589844,
0,
0
],
[
0,
6.859926223754883,
0
],
[
0,
0,
5.533559799194336
]
]
] | [
{
"SMILES": "CCC(C)Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C",
"geom_id": 111425917,
"energy": -58.90029656,
"charge": 0,
"totalconfs": 1044,
"uniqueconfs": 21,
"degeneracy": 118,
"relativeenergy": 0,
"boltzmannweight": 0.22649
}
] |
[
[
[
-5.792512893676758,
-1.0519524812698364,
-0.07045360654592514
],
[
-4.674931526184082,
-0.055630072951316833,
-0.02556026168167591
],
[
-3.355207681655884,
-0.4781211018562317,
-0.02871566265821457
],
[
-2.305105447769165,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
7,
6,
16,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.257314682006836,
0,
0
],
[
0,
6.901889324188232,
0
],
[
0,
0,
2.007850408554077
]
]
] | [
{
"SMILES": "Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1",
"geom_id": 98220049,
"energy": -55.80930215,
"charge": 0,
"totalconfs": 71,
"uniqueconfs": 6,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.96457
}
] |
[
[
[
-1.2247651815414429,
2.70322585105896,
-0.6540764570236206
],
[
-1.325652003288269,
3.6106433868408203,
-0.06550755351781845
],
[
-0.8217537999153137,
1.9202690124511719,
-0.017677517607808113
],
[
-0.5018747448921204,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
8,
1,
6,
1,
1,
1,
1
]
] | [
[
[
11.846668243408203,
0,
0
],
[
0,
6.674877166748047,
0
],
[
0,
0,
5.09433650970459
]
]
] | [
{
"SMILES": "CC(C)C(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1",
"geom_id": 96499895,
"energy": -69.72159635,
"charge": 0,
"totalconfs": 239,
"uniqueconfs": 59,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.47032
}
] |
[
[
[
-5.5754523277282715,
-0.9535728096961975,
1.5908819437026978
],
[
-6.3428521156311035,
-0.945257842540741,
0.8137139081954956
],
[
-5.551938533782959,
-1.9159390926361084,
2.0952835083007812
],
[
-5.787317752838135,
-0... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
1
]
] | [
[
[
12.192360877990723,
0,
0
],
[
0,
6.222225189208984,
0
],
[
0,
0,
5.531721115112305
]
]
] | [
{
"SMILES": "COC(=O)c1sc(NC(=O)COc2ccccc2)nc1C",
"geom_id": 112698952,
"energy": -62.50695277,
"charge": 0,
"totalconfs": 318,
"uniqueconfs": 46,
"degeneracy": 42,
"relativeenergy": 0,
"boltzmannweight": 0.91216
}
] |
[
[
[
-4.794371604919434,
-3.630995035171509,
-0.05002443492412567
],
[
-4.078171253204346,
-2.316495895385742,
-0.047139450907707214
],
[
-4.769790172576904,
-1.1162508726119995,
-0.14254935085773468
],
[
-4.101508140563965,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
8,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
35,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.35897445678711,
0,
0
],
[
0,
8.885383605957031,
0
],
[
0,
0,
4.120051383972168
]
]
] | [
{
"SMILES": "Cc1ccc(-c2ccc(=O)n(Cc3cccc(Br)c3)n2)cc1",
"geom_id": 95413930,
"energy": -60.18184727,
"charge": 0,
"totalconfs": 98,
"uniqueconfs": 22,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.10601
}
] |
[
[
[
1.6795170307159424,
2.710263729095459,
-1.8865244388580322
],
[
1.2114527225494385,
1.8087478876113892,
-1.2240291833877563
],
[
-0.010874549858272076,
1.282190203666687,
-1.5084688663482666
],
[
-0.6416910290718079,
0... | [
[
8,
6,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9
]
] | [
[
[
10.58216667175293,
0,
0
],
[
0,
7.204163551330566,
0
],
[
0,
0,
5.435268402099609
]
]
] | [
{
"SMILES": "O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F",
"geom_id": 100992941,
"energy": -66.18179656,
"charge": 0,
"totalconfs": 77,
"uniqueconfs": 43,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.37058
}
] |
[
[
[
7.024219989776611,
2.0724141597747803,
1.5567463636398315
],
[
7.464765548706055,
1.0857868194580078,
1.68107271194458
],
[
7.814624786376953,
2.8171284198760986,
1.6189827919006348
],
[
6.3235907554626465,
2.238743305... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
16,
7,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
... | [
[
[
14.529611587524414,
0,
0
],
[
0,
9.139185905456543,
0
],
[
0,
0,
5.589982986450195
]
]
] | [
{
"SMILES": "CCc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1",
"geom_id": 92187500,
"energy": -96.36732664,
"charge": 0,
"totalconfs": 525,
"uniqueconfs": 61,
"degeneracy": 68,
"relativeenergy": 0,
"boltzmannweight": 0.47171
}
] |
[
[
[
-3.779963970184326,
-2.931243896484375,
0.06546461582183838
],
[
-4.517796993255615,
-2.2179558277130127,
0.4092214107513428
],
[
-4.085286617279053,
-3.3907244205474854,
-0.8638831377029419
],
[
-3.576113700866699,
-3... | [
[
6,
1,
1,
1,
16,
8,
8,
7,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
9,
9,
9,
1,
1,
1,
1,
8,
6,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.724565505981445,
0,
0
],
[
0,
9.198479652404785,
0
],
[
0,
0,
3.293403148651123
]
]
] | [
{
"SMILES": "CS(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F",
"geom_id": 103553425,
"energy": -95.99905631,
"charge": 0,
"totalconfs": 1035,
"uniqueconfs": 273,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.28977
}
] |
[
[
[
-4.647942543029785,
-1.5776424407958984,
-0.7647115588188171
],
[
-3.7030320167541504,
-0.8879711627960205,
-0.44844141602516174
],
[
-3.8050026893615723,
0.47363752126693726,
-0.43321752548217773
],
[
-2.839604139328003,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
7,
8,
8,
1,
1
]
] | [
[
[
10.791504859924316,
0,
0
],
[
0,
7.76103401184082,
0
],
[
0,
0,
4.24885892868042
]
]
] | [
{
"SMILES": "O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc([N+](=O)[O-])cc1",
"geom_id": 115379942,
"energy": -74.19923102,
"charge": 0,
"totalconfs": 65,
"uniqueconfs": 15,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.98475
}
] |
[
[
[
4.2665324211120605,
3.222768545150757,
-1.123772382736206
],
[
3.602461576461792,
3.034487724304199,
0.23037859797477722
],
[
2.550903081893921,
2.757014513015747,
0.11641105264425278
],
[
3.6744585037231445,
3.9402627... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
1,
1,
6,
6,
8,
7,
6,
1,
1,
6,
8,
6,
6,
7,
6,
8,
6,
1,
6,
1,
1,
1,
6,
1,
1,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,... | [
[
[
12.820037841796875,
0,
0
],
[
0,
7.720625877380371,
0
],
[
0,
0,
7.079204559326172
]
]
] | [
{
"SMILES": "CCOC(=O)C(C)CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1",
"geom_id": 101061088,
"energy": -117.6349536,
"charge": 0,
"totalconfs": 2544,
"uniqueconfs": 363,
"degeneracy": 148,
"relativeenergy": 0,
"boltzmannweight": 0.58821
}
] |
[
[
[
-2.3945629596710205,
-2.3980016708374023,
-0.0735471323132515
],
[
-2.5493228435516357,
-0.9037179946899414,
-0.03384501114487648
],
[
-3.8130557537078857,
-0.33588626980781555,
-0.053250979632139206
],
[
-3.990723133087158,... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.631032943725586,
0,
0
],
[
0,
5.808629989624023,
0
],
[
0,
0,
2.89577054977417
]
]
] | [
{
"SMILES": "Cc1ccccc1NC1=NCCCS1",
"geom_id": 100686790,
"energy": -39.79957498,
"charge": 0,
"totalconfs": 40,
"uniqueconfs": 7,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.96612
}
] |
[
[
[
-6.667908191680908,
-2.2049925327301025,
0.016086671501398087
],
[
-6.1873250007629395,
-3.1883184909820557,
0.03887387365102768
],
[
-5.9397873878479,
-1.2918885946273804,
-0.7684915661811829
],
[
-4.6638288497924805,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.427875518798828,
0,
0
],
[
0,
8.48078441619873,
0
],
[
0,
0,
3.9348793029785156
]
]
] | [
{
"SMILES": "COc1ccc(C2=NNC(c3cccnc3)=Nc3ccccc32)cc1",
"geom_id": 97091499,
"energy": -66.69517261,
"charge": 0,
"totalconfs": 99,
"uniqueconfs": 5,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.51446
}
] |
[
[
[
-5.196321964263916,
-1.522428274154663,
0.2616593539714813
],
[
-4.674319744110107,
-2.041412353515625,
-0.5396088361740112
],
[
-4.7357587814331055,
-1.7986785173416138,
1.2068860530853271
],
[
-6.2312140464782715,
-1... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
16,
6,
7,
6,
7,
6,
7,
6,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
6... | [
[
[
11.674245834350586,
0,
0
],
[
0,
9.413890838623047,
0
],
[
0,
0,
4.583651542663574
]
]
] | [
{
"SMILES": "CC(C)c1ccc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc1",
"geom_id": 104377938,
"energy": -70.05422186,
"charge": 0,
"totalconfs": 355,
"uniqueconfs": 22,
"degeneracy": 86,
"relativeenergy": 0,
"boltzmannweight": 0.65915
}
] |
[
[
[
4.376365661621094,
4.354041576385498,
0.4868643581867218
],
[
5.235713481903076,
4.459836959838867,
1.1525404453277588
],
[
4.67337703704834,
4.65830659866333,
-0.5188694000244141
],
[
3.5428457260131836,
4.95589399337... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,... | [
[
[
17.732770919799805,
0,
0
],
[
0,
8.778641700744629,
0
],
[
0,
0,
2.790250062942505
]
]
] | [
{
"SMILES": "COC(=O)c1cn(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(=O)c2ccccc12",
"geom_id": 109129293,
"energy": -87.54973194,
"charge": 0,
"totalconfs": 888,
"uniqueconfs": 66,
"degeneracy": 99,
"relativeenergy": 0,
"boltzmannweight": 0.42977
}
] |
[
[
[
-1.327095627784729,
-0.5189683437347412,
3.0302538871765137
],
[
-0.15958432853221893,
0.20150332152843475,
2.428762197494507
],
[
1.0140445232391357,
-0.4632926285266876,
2.1071455478668213
],
[
2.0851826667785645,
0.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
6,
6,
7,
6,
7,
6,
7,
8,
7,
6,
7,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
8.987638473510742,
0,
0
],
[
0,
7.76417350769043,
0
],
[
0,
0,
6.977125644683838
]
]
] | [
{
"SMILES": "Cc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1",
"geom_id": 122800121,
"energy": -76.89082648,
"charge": 0,
"totalconfs": 262,
"uniqueconfs": 93,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.26024
}
] |
[
[
[
0.12998072803020477,
-3.1309642791748047,
1.4239691495895386
],
[
-0.36984899640083313,
-2.213214159011841,
0.8089436888694763
],
[
-1.6045095920562744,
-2.368809700012207,
0.19541898369789124
],
[
-2.2930431365966797,
... | [
[
8,
6,
7,
6,
16,
7,
6,
6,
6,
7,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
8,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.906614303588867,
0,
0
],
[
0,
6.172372817993164,
0
],
[
0,
0,
4.531012058258057
]
]
] | [
{
"SMILES": "O=c1[nH]c(=S)n(Cc2ccco2)c(O)c1C=NCc1cccs1",
"geom_id": 115669598,
"energy": -66.24638389,
"charge": 0,
"totalconfs": 57,
"uniqueconfs": 42,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.08061
}
] |
[
[
[
5.10797119140625,
2.054225206375122,
0.11297204345464706
],
[
4.025001049041748,
1.0653318166732788,
0.32370075583457947
],
[
3.179931879043579,
0.43397757411003113,
-0.5436378717422485
],
[
2.3873555660247803,
-0.3774... | [
[
6,
6,
6,
6,
7,
8,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.081869125366211,
0,
0
],
[
0,
6.462853908538818,
0
],
[
0,
0,
5.117779731750488
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)COc2cccc([N+](=O)[O-])c2)no1",
"geom_id": 96968522,
"energy": -60.29201074,
"charge": 0,
"totalconfs": 85,
"uniqueconfs": 12,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.48279
}
] |
[
[
[
-3.189685583114624,
-4.137234687805176,
-0.6146250367164612
],
[
-2.9096176624298096,
-4.629218101501465,
0.31925928592681885
],
[
-4.223288536071777,
-4.357118606567383,
-0.868888258934021
],
[
-2.517718553543091,
-4.... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
6,
7,
6,
8,
6,
8,
7,
1,
6,
1,
1,
6,
6,
1,
6,
1,
6,
1,
8,
1,
1,
1,
1,
1,
16,
6,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1... | [
[
[
14.46944808959961,
0,
0
],
[
0,
7.985570430755615,
0
],
[
0,
0,
4.952150344848633
]
]
] | [
{
"SMILES": "COC(=O)c1c(NC(=O)C(=O)NCC2CCCO2)sc2c1CC(C)(C)OC2",
"geom_id": 117557999,
"energy": -84.35652646,
"charge": 0,
"totalconfs": 578,
"uniqueconfs": 68,
"degeneracy": 48,
"relativeenergy": 0,
"boltzmannweight": 0.43248
}
] |
[
[
[
-4.1937761306762695,
-3.8867082595825195,
0.9795781373977661
],
[
-3.929506301879883,
-3.7243006229400635,
2.028838634490967
],
[
-4.038553714752197,
-2.7098500728607178,
0.22004695236682892
],
[
-2.828734874725342,
-2... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
6,
7,
7,
6,
6,
6,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.21108341217041,
0,
0
],
[
0,
9.609495162963867,
0
],
[
0,
0,
3.755253791809082
]
]
] | [
{
"SMILES": "COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1[N+](=O)[O-]",
"geom_id": 113445192,
"energy": -81.21249197,
"charge": 0,
"totalconfs": 125,
"uniqueconfs": 15,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.84618
}
] |
[
[
[
-4.4450178146362305,
-1.3419609069824219,
1.1297999620437622
],
[
-4.046031475067139,
-0.2136499285697937,
0.3233952224254608
],
[
-3.0654385089874268,
-0.4944882392883301,
-0.9858899116516113
],
[
-2.9592130184173584,
... | [
[
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
6,
6,
8,
8,
7,
6,
7,
1,
1,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.021204948425293,
0,
0
],
[
0,
4.470883369445801,
0
],
[
0,
0,
5.110532760620117
]
]
] | [
{
"SMILES": "CN(CC(=O)O/N=C(\\N)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1",
"geom_id": 113663456,
"energy": -75.01700478,
"charge": 0,
"totalconfs": 192,
"uniqueconfs": 38,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.24834
}
] |
[
[
[
-8.3124361038208,
-2.0296311378479004,
0.5924498438835144
],
[
-8.229288101196289,
-1.6420830488204956,
1.604517936706543
],
[
-7.64805269241333,
-2.8854775428771973,
0.49694421887397766
],
[
-9.335286140441895,
-2.365... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
7,
6,
8,
6,
6,
6,
6,
7,
6,
7,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,... | [
[
[
20.144187927246094,
0,
0
],
[
0,
6.111027717590332,
0
],
[
0,
0,
4.192513942718506
]
]
] | [
{
"SMILES": "CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\\c3cnc(-c4ccccc4)nc3)C2=O)cc1",
"geom_id": 114132429,
"energy": -85.52632632,
"charge": 0,
"totalconfs": 212,
"uniqueconfs": 7,
"degeneracy": 91,
"relativeenergy": 0,
"boltzmannweight": 0.44169
}
] |
[
[
[
-0.03914164379239082,
-1.6527973413467407,
-1.7064523696899414
],
[
-0.3939421474933624,
-1.0969560146331787,
-0.6845521926879883
],
[
-0.27802857756614685,
-1.6478030681610107,
0.5397022366523743
],
[
-0.38149961829185486,
... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
8,
1,
6,
7,
6,
8,
6,
6,
6,
8,
7,
6,
7,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
1... | [
[
[
11.13717269897461,
0,
0
],
[
0,
9.403047561645508,
0
],
[
0,
0,
6.042118549346924
]
]
] | [
{
"SMILES": "O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1",
"geom_id": 99824246,
"energy": -90.32794236,
"charge": 0,
"totalconfs": 499,
"uniqueconfs": 454,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.10465
}
] |
[
[
[
3.365438938140869,
2.274576187133789,
-0.54008948802948
],
[
2.343101978302002,
1.3794604539871216,
-1.0023679733276367
],
[
1.0106374025344849,
1.6443828344345093,
-1.1177595853805542
],
[
0.37566202878952026,
0.61057... | [
[
6,
7,
6,
7,
7,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
... | [
[
[
10.728862762451172,
0,
0
],
[
0,
7.532629013061523,
0
],
[
0,
0,
5.415056228637695
]
]
] | [
{
"SMILES": "Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1",
"geom_id": 106339476,
"energy": -82.40129132,
"charge": 0,
"totalconfs": 237,
"uniqueconfs": 102,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.24674
}
] |
[
[
[
-0.646605908870697,
-3.6977438926696777,
-0.28615593910217285
],
[
0.49635180830955505,
-2.734691858291626,
-0.3943192958831787
],
[
1.7441595792770386,
-3.069359302520752,
0.11304813623428345
],
[
2.815305233001709,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
16,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
... | [
[
[
10.64642333984375,
0,
0
],
[
0,
7.904284477233887,
0
],
[
0,
0,
6.9590163230896
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)C1CCS(=O)(=O)C1",
"geom_id": 100327174,
"energy": -92.01266982,
"charge": 0,
"totalconfs": 529,
"uniqueconfs": 255,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.30834
}
] |
[
[
[
-6.2762861251831055,
-0.20974381268024445,
-0.2141864001750946
],
[
-6.453309059143066,
0.5903975963592529,
0.5114539265632629
],
[
-5.2043585777282715,
0.0989147275686264,
-1.0725258588790894
],
[
-3.97105073928833,
0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
6,
7,
6,
7,
6,
1,
1,
1,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.606571197509766,
0,
0
],
[
0,
5.8829450607299805,
0
],
[
0,
0,
5.238938331604004
]
]
] | [
{
"SMILES": "COc1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1",
"geom_id": 117711601,
"energy": -67.04751434,
"charge": 0,
"totalconfs": 431,
"uniqueconfs": 76,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.3089
}
] |
[
[
[
3.397704839706421,
1.7314633131027222,
-2.562361717224121
],
[
3.965752601623535,
0.33689507842063904,
-2.3311784267425537
],
[
3.1869311332702637,
-0.41350942850112915,
-2.4833297729492188
],
[
4.548311710357666,
0.18... | [
[
6,
6,
1,
6,
7,
6,
7,
7,
6,
8,
1,
16,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.527456283569336,
0,
0
],
[
0,
6.658926963806152,
0
],
[
0,
0,
6.013186931610107
]
]
] | [
{
"SMILES": "CCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)n[nH]c1=O",
"geom_id": 97869225,
"energy": -67.61026567,
"charge": 0,
"totalconfs": 355,
"uniqueconfs": 144,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.13495
}
] |
[
[
[
-2.8147783279418945,
-3.284518003463745,
0.2863556742668152
],
[
-2.127352476119995,
-3.286085844039917,
1.6424102783203125
],
[
-2.2447617053985596,
-4.245477676391602,
2.148757219314575
],
[
-2.5162627696990967,
-2.4... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
7,
6,
8,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,
1,
1,
16,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
35,
1,
1,
... | [
[
[
10.324599266052246,
0,
0
],
[
0,
8.255578994750977,
0
],
[
0,
0,
6.269489765167236
]
]
] | [
{
"SMILES": "CCOC(=O)C(CSCC(=O)c1ccc(Br)cc1)NC(=O)OC(C)(C)C",
"geom_id": 108731742,
"energy": -81.4266425,
"charge": 0,
"totalconfs": 1813,
"uniqueconfs": 450,
"degeneracy": 96,
"relativeenergy": 0,
"boltzmannweight": 0.74469
}
] |
[
[
[
1.8457540273666382,
0.4613859951496124,
-2.9752566814422607
],
[
0.9759153127670288,
1.0088528394699097,
-2.6190764904022217
],
[
2.6376841068267822,
0.5626957416534424,
-2.237903356552124
],
[
2.177300214767456,
0.901... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
6,
7,
6,
6,
1,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
6,
6,
6,
6,
6,
6,
1,
8,
6,
1,
1,
1,
1,
1,... | [
[
[
11.560426712036133,
0,
0
],
[
0,
9.62986946105957,
0
],
[
0,
0,
6.331077575683594
]
]
] | [
{
"SMILES": "CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(OC)c4)c3)CC2)c(C)n1",
"geom_id": 102764969,
"energy": -91.87232455,
"charge": 0,
"totalconfs": 901,
"uniqueconfs": 311,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.16553
}
] |
[
[
[
-0.4955146908760071,
-1.0504124164581299,
3.3309011459350586
],
[
0.5000757575035095,
-0.6043422222137451,
3.2446765899658203
],
[
-1.2674146890640259,
-0.8124426603317261,
2.1804416179656982
],
[
-0.7988199591636658,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.595785140991211,
0,
0
],
[
0,
7.308148384094238,
0
],
[
0,
0,
7.172204494476318
]
]
] | [
{
"SMILES": "COc1ccccc1C(CNC(=O)CSc1ccc2ccccc2c1)N(C)C",
"geom_id": 105962973,
"energy": -79.74788716,
"charge": 0,
"totalconfs": 456,
"uniqueconfs": 137,
"degeneracy": 42,
"relativeenergy": 0,
"boltzmannweight": 0.52805
}
] |
[
[
[
-0.24840959906578064,
-4.23160457611084,
-0.35175085067749023
],
[
0.2225450873374939,
-5.077310085296631,
0.14635039865970612
],
[
0.49285265803337097,
-3.4513099193573,
-0.539330005645752
],
[
-0.6802496910095215,
-4... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1... | [
[
[
14.209190368652344,
0,
0
],
[
0,
8.512018203735352,
0
],
[
0,
0,
4.487978935241699
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1",
"geom_id": 117575793,
"energy": -89.01020805,
"charge": 0,
"totalconfs": 286,
"uniqueconfs": 96,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.42549
}
] |
[
[
[
-3.5625205039978027,
-2.355403423309326,
-0.5343983173370361
],
[
-2.216614246368408,
-2.1932754516601562,
0.10053809732198715
],
[
-2.0961296558380127,
-1.966881275177002,
1.4651600122451782
],
[
-0.8485006093978882,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
7,
7,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
12.982458114624023,
0,
0
],
[
0,
6.111973285675049,
0
],
[
0,
0,
5.330514430999756
]
]
] | [
{
"SMILES": "Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc(F)cc2)c1",
"geom_id": 106306574,
"energy": -76.9543183,
"charge": 0,
"totalconfs": 717,
"uniqueconfs": 31,
"degeneracy": 67,
"relativeenergy": 0,
"boltzmannweight": 0.26876
}
] |
[
[
[
4.86089563369751,
0.8142350912094116,
0.42397770285606384
],
[
5.901218414306641,
0.7493318915367126,
0.7328984141349792
],
[
4.788287162780762,
0.5679177641868591,
-0.6326450705528259
],
[
4.511880397796631,
1.8354520... | [
[
6,
1,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
6,
8,
7,
1,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1... | [
[
[
11.179180145263672,
0,
0
],
[
0,
6.123485088348389,
0
],
[
0,
0,
6.088937759399414
]
]
] | [
{
"SMILES": "CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1",
"geom_id": 104359854,
"energy": -74.50332523,
"charge": 0,
"totalconfs": 485,
"uniqueconfs": 174,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.58387
}
] |
[
[
[
-5.582702159881592,
-2.7034530639648438,
-0.04317793250083923
],
[
-4.882170677185059,
-3.0777461528778076,
0.7099964618682861
],
[
-5.920616149902344,
-1.3579307794570923,
0.19225136935710907
],
[
-4.928304195404053,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
8,
1,
1,
1,
6,
6,
1,... | [
[
[
13.527750015258789,
0,
0
],
[
0,
7.004318714141846,
0
],
[
0,
0,
6.319618225097656
]
]
] | [
{
"SMILES": "COc1ccc2ccc3c(c2c1)N=C[C@]1(O3)N(C)c2ccccc2C1(C)C",
"geom_id": 110598406,
"energy": -74.48589539,
"charge": 0,
"totalconfs": 278,
"uniqueconfs": 11,
"degeneracy": 52,
"relativeenergy": 0,
"boltzmannweight": 0.62393
}
] |
[
[
[
-3.8058853149414062,
-2.933289051055908,
0.7782732248306274
],
[
-3.9030580520629883,
-2.1555116176605225,
-0.5272364616394043
],
[
-4.925094127655029,
-2.159660816192627,
-0.9126890301704407
],
[
-3.223034620285034,
-... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
7,
6,
7,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.361639022827148,
0,
0
],
[
0,
8.11168384552002,
0
],
[
0,
0,
3.2825098037719727
]
]
] | [
{
"SMILES": "CCOC(=O)c1c(Nc2ccccc2OCCOC)n[nH]c1C",
"geom_id": 94888293,
"energy": -70.03455479,
"charge": 0,
"totalconfs": 1273,
"uniqueconfs": 167,
"degeneracy": 48,
"relativeenergy": 0,
"boltzmannweight": 0.29203
}
] |
[
[
[
6.467286109924316,
0.06039261445403099,
-0.11678168922662735
],
[
5.165761470794678,
-0.11018335074186325,
-0.271305650472641
],
[
4.3969221115112305,
0.390081524848938,
-1.4571624994277954
],
[
3.96051025390625,
-0.45... | [
[
6,
6,
6,
1,
6,
7,
6,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
1,
6,
6,
6,
6,
6,
6,
9,
1,
9,
1,
1,
6,
7,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
12.265090942382812,
0,
0
],
[
0,
6.753146171569824,
0
],
[
0,
0,
4.665500640869141
]
]
] | [
{
"SMILES": "C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1",
"geom_id": 85304387,
"energy": -74.99658033,
"charge": 0,
"totalconfs": 131,
"uniqueconfs": 37,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.82071
}
] |
[
[
[
1.441757082939148,
2.979593276977539,
0.21568192541599274
],
[
1.9603229761123657,
2.0243258476257324,
0.09965495020151138
],
[
1.6683303117752075,
3.6265318393707275,
-0.6396068334579468
],
[
1.7781490087509155,
3.466... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
6,
1,
1,
16,
8,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
6,
8,
1,
9,
9,
1,
1,
1,
1
]
] | [
[
[
9.758035659790039,
0,
0
],
[
0,
6.229016304016113,
0
],
[
0,
0,
6.493593215942383
]
]
] | [
{
"SMILES": "COc1ccnc(CS(=O)c2nc3cc(C(O)(F)F)ccc3[n-]2)c1OC",
"geom_id": 131691274,
"energy": -79.41533895,
"charge": -1,
"totalconfs": 264,
"uniqueconfs": 54,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.15615
}
] |
[
[
[
7.35256290435791,
0.17051608860492706,
0.19165320694446564
],
[
8.39639949798584,
0.4334450662136078,
0.354084312915802
],
[
6.644294738769531,
1.3892377614974976,
0.23444829881191254
],
[
5.304329872131348,
1.37415659... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
6,
8,
7,
1,
6... | [
[
[
14.728399276733398,
0,
0
],
[
0,
9.305049896240234,
0
],
[
0,
0,
6.241325378417969
]
]
] | [
{
"SMILES": "COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2c(C)cccc2C)cc1",
"geom_id": 98891617,
"energy": -103.67626052,
"charge": 0,
"totalconfs": 1719,
"uniqueconfs": 525,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.094
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.