position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-3.537923812866211,
-3.398954153060913,
0.743266224861145
],
[
-2.781041145324707,
-3.9922096729278564,
0.6915956139564514
],
[
-3.4394900798797607,
-2.447518825531006,
-0.28720229864120483
],
[
-2.218310832977295,
-1.... | [
[
8,
1,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
9,
1,
1,
9,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,... | [
[
[
10.370162010192871,
0,
0
],
[
0,
7.0887651443481445,
0
],
[
0,
0,
4.837682723999023
]
]
] | [
{
"SMILES": "OCC1(CCCc2ccccc2)CCN(Cc2cc(F)ccc2F)CC1",
"geom_id": 112410782,
"energy": -77.35028883,
"charge": 0,
"totalconfs": 540,
"uniqueconfs": 439,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.48398
}
] |
[
[
[
-4.099409580230713,
-0.8972796201705933,
0.7488422989845276
],
[
-3.075531005859375,
-0.8511900901794434,
-0.2557612657546997
],
[
-1.9764578342437744,
-1.6479573249816895,
-0.34259235858917236
],
[
-1.2705003023147583,
... | [
[
6,
7,
6,
7,
7,
6,
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
9,
1,
1,
1,
16,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
1,
1,
1,
1... | [
[
[
10.77987003326416,
0,
0
],
[
0,
8.217618942260742,
0
],
[
0,
0,
5.306126594543457
]
]
] | [
{
"SMILES": "Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F",
"geom_id": 114284620,
"energy": -88.03093888,
"charge": 0,
"totalconfs": 80,
"uniqueconfs": 23,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.81567
}
] |
[
[
[
0.8784230947494507,
3.7050228118896484,
-0.9600948095321655
],
[
1.7052589654922485,
3.7697479724884033,
-0.2563084065914154
],
[
0.5303277373313904,
2.246797800064087,
-1.2386751174926758
],
[
0.11769081652164459,
1.5... | [
[
6,
1,
6,
7,
6,
7,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
16,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.047760009765625,
0,
0
],
[
0,
7.5184783935546875,
0
],
[
0,
0,
5.725624084472656
]
]
] | [
{
"SMILES": "CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1",
"geom_id": 96297578,
"energy": -78.97663403,
"charge": 0,
"totalconfs": 62,
"uniqueconfs": 15,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.38372
}
] |
[
[
[
6.216583728790283,
1.3330748081207275,
0.8135294318199158
],
[
6.644900321960449,
0.43851786851882935,
1.2771096229553223
],
[
5.603754043579102,
1.0339562892913818,
-0.4180341362953186
],
[
4.515435218811035,
0.218417... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
7,
7,
6,
7,
6,
1,
1,
1,
16,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
11.962945938110352,
0,
0
],
[
0,
6.86168098449707,
0
],
[
0,
0,
5.502590179443359
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(F)cc3)n2C)cc1",
"geom_id": 123167283,
"energy": -84.40555301,
"charge": 0,
"totalconfs": 746,
"uniqueconfs": 129,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.32748
}
] |
[
[
[
-2.521888494491577,
-3.9541189670562744,
-1.6693402528762817
],
[
-2.1034188270568848,
-3.937490940093994,
-0.20478178560733795
],
[
-1.6238434314727783,
-2.565397024154663,
0.25397345423698425
],
[
-1.0358045101165771,
... | [
[
6,
6,
6,
6,
1,
1,
1,
1,
16,
6,
7,
6,
7,
7,
6,
6,
6,
8,
7,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.540082931518555,
0,
0
],
[
0,
9.653690338134766,
0
],
[
0,
0,
4.677149772644043
]
]
] | [
{
"SMILES": "CCC(C)Sc1nc2c(cnn2-c2ccc(C)c(C)c2)c(=O)[nH]1",
"geom_id": 118249884,
"energy": -65.67491468,
"charge": 0,
"totalconfs": 461,
"uniqueconfs": 32,
"degeneracy": 70,
"relativeenergy": 0,
"boltzmannweight": 0.25475
}
] |
[
[
[
-0.16033142805099487,
-3.1948018074035645,
-0.6254112124443054
],
[
0.04694012179970741,
-2.012188196182251,
-0.42484867572784424
],
[
1.2827723026275635,
-1.4660179615020752,
-0.47246053814888
],
[
1.6328777074813843,
... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
6,
6,
6,
6,
6,
1,
17,
1,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
6,
1,
... | [
[
[
15.764132499694824,
0,
0
],
[
0,
6.342860221862793,
0
],
[
0,
0,
4.680458068847656
]
]
] | [
{
"SMILES": "O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1",
"geom_id": 94716723,
"energy": -86.02140599,
"charge": 0,
"totalconfs": 351,
"uniqueconfs": 182,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.10848
}
] |
[
[
[
-7.961120128631592,
0.017342709004878998,
0.24671097099781036
],
[
-8.064006805419922,
-0.7758035063743591,
-0.5007379055023193
],
[
-6.8073554039001465,
0.7914577126502991,
0.023236606270074844
],
[
-5.592940807342529,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
7,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.754168510437012,
0,
0
],
[
0,
6.860867500305176,
0
],
[
0,
0,
4.818028450012207
]
]
] | [
{
"SMILES": "COc1ccc(/C=C2\\N=C(SC)N(c3ccccc3OC)C2=O)cc1",
"geom_id": 103419828,
"energy": -71.16535484,
"charge": 0,
"totalconfs": 228,
"uniqueconfs": 13,
"degeneracy": 45,
"relativeenergy": 0,
"boltzmannweight": 0.44651
}
] |
[
[
[
-0.5445003509521484,
-1.4529324769973755,
-2.551668643951416
],
[
0.12974879145622253,
-2.3055291175842285,
-2.5341506004333496
],
[
-0.9711756110191345,
-1.369907259941101,
-3.5481607913970947
],
[
0.031635429710149765,
... | [
[
6,
1,
1,
1,
6,
7,
6,
1,
6,
8,
1,
1,
1,
1,
6,
6,
6,
7,
7,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.314899444580078,
0,
0
],
[
0,
7.320003509521484,
0
],
[
0,
0,
6.23484992980957
]
]
] | [
{
"SMILES": "CCN(CCO)Cc1cn[nH]c1-c1ccc(C)c(C)c1",
"geom_id": 99369188,
"energy": -58.82741003,
"charge": 0,
"totalconfs": 952,
"uniqueconfs": 454,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.25709
}
] |
[
[
[
-1.3611663579940796,
-1.1985909938812256,
0.6847198009490967
],
[
-1.7726203203201294,
-0.06670477241277695,
0.6251694560050964
],
[
-0.9536935687065125,
1.0204949378967285,
0.41908368468284607
],
[
0.41386470198631287,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
9,
1,
1,
6,
9,
9,
9,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.476043701171875,
0,
0
],
[
0,
6.049750328063965,
0
],
[
0,
0,
4.619925498962402
]
]
] | [
{
"SMILES": "O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCCC1",
"geom_id": 103818082,
"energy": -63.60365002,
"charge": 0,
"totalconfs": 87,
"uniqueconfs": 25,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.9171
}
] |
[
[
[
3.893076181411743,
0.051627177745103836,
-0.9747313857078552
],
[
2.811255693435669,
0.3324522078037262,
-1.4168556928634644
],
[
2.6263480186462402,
1.3617428541183472,
-2.250842809677124
],
[
3.4720346927642822,
1.80... | [
[
8,
6,
8,
1,
6,
6,
6,
6,
6,
6,
17,
1,
17,
16,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.442047119140625,
0,
0
],
[
0,
7.008902072906494,
0
],
[
0,
0,
6.37734842300415
]
]
] | [
{
"SMILES": "O=C(O)c1cc(S(=O)(=O)Nc2cccc3ccccc23)c(Cl)cc1Cl",
"geom_id": 122001147,
"energy": -73.55825199,
"charge": 0,
"totalconfs": 88,
"uniqueconfs": 59,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.36976
}
] |
[
[
[
-3.9990174770355225,
-3.1889736652374268,
2.1153879165649414
],
[
-4.623300552368164,
-4.039320468902588,
1.8526614904403687
],
[
-2.552199602127075,
-3.441465377807617,
1.711226463317871
],
[
-1.6448988914489746,
-2.2... | [
[
6,
1,
6,
6,
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
16,
16,
6,
6,
16,
6,
16,
7,
6,
8,
6,
1,
1,
6,
6,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
... | [
[
[
9.488248825073242,
0,
0
],
[
0,
8.970146179199219,
0
],
[
0,
0,
4.905817031860352
]
]
] | [
{
"SMILES": "CCCCCOC(=O)CCN1C(=O)/C(=C2\\SC(=S)N(CCC(=O)OCCCCC)C2=O)SC1=S",
"geom_id": 108279778,
"energy": -105.77021292,
"charge": 0,
"totalconfs": 1076,
"uniqueconfs": 538,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.18351
}
] |
[
[
[
0.5987082123756409,
3.4714226722717285,
-0.9062818884849548
],
[
-0.22716180980205536,
2.366262197494507,
-0.5000255703926086
],
[
-0.04819050803780556,
1.1011255979537964,
-0.9089890718460083
],
[
-0.9638651013374329,
... | [
[
6,
7,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
9,
1,
1,
1,
6,
8,
7,
6,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
8,
6,
1,
6,
1,
8,
1,
1,
1,
1... | [
[
[
13.160021781921387,
0,
0
],
[
0,
8.010198593139648,
0
],
[
0,
0,
5.595269203186035
]
]
] | [
{
"SMILES": "CN1C(C(=O)N2CCC3(CC2)OCCO3)=CC(c2ccc(F)cc2)=NS1(=O)=O",
"geom_id": 102643689,
"energy": -85.88280406,
"charge": 0,
"totalconfs": 342,
"uniqueconfs": 47,
"degeneracy": 31,
"relativeenergy": 0,
"boltzmannweight": 0.40637
}
] |
[
[
[
7.087289333343506,
0.38958093523979187,
-0.42481523752212524
],
[
7.579923152923584,
0.5518350601196289,
-1.3801988363265991
],
[
7.313477039337158,
1.2325623035430908,
0.22384938597679138
],
[
7.499045372009277,
-0.51... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
7,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
9,
1,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.098403930664062,
0,
0
],
[
0,
4.623907566070557,
0
],
[
0,
0,
3.9484806060791016
]
]
] | [
{
"SMILES": "CC(C)Cc1cc(C(=O)Nc2ccc(F)cc2F)no1",
"geom_id": 92262434,
"energy": -60.55495066,
"charge": 0,
"totalconfs": 159,
"uniqueconfs": 20,
"degeneracy": 34,
"relativeenergy": 0,
"boltzmannweight": 0.69747
}
] |
[
[
[
3.301032543182373,
1.144623041152954,
2.1063103675842285
],
[
3.2272181510925293,
1.5271438360214233,
3.1194634437561035
],
[
3.395176887512207,
0.06402899324893951,
2.130397319793701
],
[
4.151584148406982,
1.60320365... | [
[
6,
1,
1,
1,
16,
6,
6,
6,
6,
6,
6,
6,
8,
7,
1,
6,
6,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.505666732788086,
0,
0
],
[
0,
6.780745506286621,
0
],
[
0,
0,
6.826494216918945
]
]
] | [
{
"SMILES": "CSc1ccccc1C(=O)NCCSc1ccc(C)cc1",
"geom_id": 123211764,
"energy": -59.57261608,
"charge": 0,
"totalconfs": 666,
"uniqueconfs": 126,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.73181
}
] |
[
[
[
-1.0219390392303467,
-0.43951496481895447,
1.8732426166534424
],
[
-1.531227469444275,
-0.38530272245407104,
0.7595452070236206
],
[
-1.2182164192199707,
0.5536155104637146,
-0.1802627295255661
],
[
-1.1214848756790161,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
11.825796127319336,
0,
0
],
[
0,
9.270448684692383,
0
],
[
0,
0,
6.138875961303711
]
]
] | [
{
"SMILES": "O=C(c1ccccc1)N(Cc1cccnc1)C1(C(=O)Nc2ccccc2)CCCCC1",
"geom_id": 95686559,
"energy": -86.38534122,
"charge": 0,
"totalconfs": 76,
"uniqueconfs": 30,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.38045
}
] |
[
[
[
-7.410292148590088,
-1.4952160120010376,
1.0756455659866333
],
[
-7.110842227935791,
-0.8661627769470215,
1.9102997779846191
],
[
-8.494847297668457,
-1.552600622177124,
1.0549399852752686
],
[
-6.895444393157959,
-0.9... | [
[
6,
1,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
7,
6,
9,
9,
9,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.49105167388916,
0,
0
],
[
0,
7.509810447692871,
0
],
[
0,
0,
3.422576665878296
]
]
] | [
{
"SMILES": "CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"geom_id": 108037682,
"energy": -72.67357227,
"charge": 0,
"totalconfs": 342,
"uniqueconfs": 9,
"degeneracy": 53,
"relativeenergy": 0,
"boltzmannweight": 0.45305
}
] |
[
[
[
2.1719839572906494,
1.5233235359191895,
-1.1382337808609009
],
[
1.3924959897994995,
2.3140206336975098,
-0.6477275490760803
],
[
1.793241024017334,
3.3736350536346436,
0.04948403686285019
],
[
2.761852741241455,
3.358... | [
[
8,
6,
8,
1,
6,
6,
6,
6,
6,
6,
1,
1,
7,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1... | [
[
[
12.190122604370117,
0,
0
],
[
0,
6.774294853210449,
0
],
[
0,
0,
6.036295413970947
]
]
] | [
{
"SMILES": "O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1",
"geom_id": 99399881,
"energy": -90.88656324,
"charge": 0,
"totalconfs": 89,
"uniqueconfs": 39,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.82694
}
] |
[
[
[
-1.582909107208252,
-2.858710527420044,
0.46705394983291626
],
[
-1.7709769010543823,
-3.9228127002716064,
0.5952748656272888
],
[
-1.0115734338760376,
-2.7095606327056885,
-0.8130387663841248
],
[
-0.6967657208442688,
... | [
[
6,
1,
8,
6,
1,
6,
8,
7,
6,
1,
1,
1,
6,
6,
7,
7,
7,
7,
6,
1,
1,
6,
1,
1,
8,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
6,
1,
6,
1,
1... | [
[
[
12.50506591796875,
0,
0
],
[
0,
7.881641864776611,
0
],
[
0,
0,
5.226947784423828
]
]
] | [
{
"SMILES": "COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCC1",
"geom_id": 109912164,
"energy": -91.84620023,
"charge": 0,
"totalconfs": 1025,
"uniqueconfs": 379,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.287
}
] |
[
[
[
-5.668335914611816,
-3.379014015197754,
0.24382330477237701
],
[
-4.880536079406738,
-2.13887357711792,
-0.04082619398832321
],
[
-4.667913913726807,
-1.7337075471878052,
-1.3534939289093018
],
[
-3.9338388442993164,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
6,
6,
6,
6,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
6,
8,
7,
6,
7,
1,
6,
1,
1,
6,
1,
6,
7,
6,
6... | [
[
[
12.972400665283203,
0,
0
],
[
0,
8.739561080932617,
0
],
[
0,
0,
6.259097099304199
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1C",
"geom_id": 109981532,
"energy": -104.65093978,
"charge": 0,
"totalconfs": 494,
"uniqueconfs": 133,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.18172
}
] |
[
[
[
0.6909024119377136,
0.7561869025230408,
-3.3344385623931885
],
[
0.4349966049194336,
1.7380164861679077,
-3.7432363033294678
],
[
1.2522701025009155,
0.19027025997638702,
-4.075841903686523
],
[
-0.22470159828662872,
0... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
6,
6,
7,
8,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.457910537719727,
0,
0
],
[
0,
6.595621109008789,
0
],
[
0,
0,
7.530724048614502
]
]
] | [
{
"SMILES": "COc1ccccc1CNC(=O)C1CC(c2ccccc2[N+](=O)[O-])=NO1",
"geom_id": 108446900,
"energy": -76.18669427,
"charge": 0,
"totalconfs": 209,
"uniqueconfs": 102,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.39764
}
] |
[
[
[
-4.665024280548096,
-2.525991916656494,
-0.18183836340904236
],
[
-3.2781758308410645,
-1.9899789094924927,
-0.03896427899599075
],
[
-2.2246365547180176,
-2.819780111312866,
0.14306527376174927
],
[
-0.8762363791465759,
... | [
[
6,
6,
6,
6,
8,
8,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.17664909362793,
0,
0
],
[
0,
7.558847427368164,
0
],
[
0,
0,
1.9520394802093506
]
]
] | [
{
"SMILES": "Cc1cc(=O)oc2c(C(=O)/C=C/c3ccccc3)c(O)ccc12",
"geom_id": 98654679,
"energy": -64.07762107,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 2,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.97887
}
] |
[
[
[
-3.336251974105835,
2.420895576477051,
-0.6365951895713806
],
[
-3.1524715423583984,
1.855240821838379,
-1.555180549621582
],
[
-2.612196445465088,
1.894394040107727,
0.4491572976112366
],
[
-1.2507213354110718,
1.9169... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
8,
6,
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.238363265991211,
0,
0
],
[
0,
6.036338806152344,
0
],
[
0,
0,
4.924428939819336
]
]
] | [
{
"SMILES": "COc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1",
"geom_id": 104115762,
"energy": -69.08159669,
"charge": 0,
"totalconfs": 366,
"uniqueconfs": 154,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.33158
}
] |
[
[
[
-1.2255078554153442,
-1.38034987449646,
-2.8739616870880127
],
[
-0.2696535289287567,
-1.4612005949020386,
-1.724749207496643
],
[
0.7520903944969177,
-0.5337678790092468,
-1.575980544090271
],
[
1.605265736579895,
-0.... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
6,
8,
6,
1,
1,
16,
6,
7,
6,
6,
6,
8,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.579846382141113,
0,
0
],
[
0,
5.824106216430664,
0
],
[
0,
0,
7.4580159187316895
]
]
] | [
{
"SMILES": "Cc1ccc(C)c(C(=O)CSc2nc(C)cc(=O)[nH]2)c1",
"geom_id": 114648985,
"energy": -57.5248476,
"charge": 0,
"totalconfs": 493,
"uniqueconfs": 59,
"degeneracy": 43,
"relativeenergy": 0,
"boltzmannweight": 0.44718
}
] |
[
[
[
-4.261594295501709,
-1.2442768812179565,
1.82136869430542
],
[
-3.738269090652466,
-1.8236875534057617,
2.579139471054077
],
[
-3.964472532272339,
-0.20262585580348969,
1.91280198097229
],
[
-5.330487251281738,
-1.3154... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
6,
16,
6,
6,
8,
7,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.83928108215332,
0,
0
],
[
0,
9.316164016723633,
0
],
[
0,
0,
4.863284111022949
]
]
] | [
{
"SMILES": "CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(C)=O",
"geom_id": 99466699,
"energy": -68.19076809,
"charge": 0,
"totalconfs": 328,
"uniqueconfs": 18,
"degeneracy": 93,
"relativeenergy": 0,
"boltzmannweight": 0.80254
}
] |
[
[
[
3.694780111312866,
3.2211899757385254,
0.014593257568776608
],
[
3.8199586868286133,
1.7438273429870605,
0.003986550495028496
],
[
2.8676772117614746,
0.7524605393409729,
-0.007491878233850002
],
[
3.597456693649292,
-... | [
[
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
6,
8,
7,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,... | [
[
[
15.743562698364258,
0,
0
],
[
0,
6.697357177734375,
0
],
[
0,
0,
4.317121982574463
]
]
] | [
{
"SMILES": "Cc1oc(C(C)(C)C)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",
"geom_id": 92447377,
"energy": -76.43988175,
"charge": 0,
"totalconfs": 1134,
"uniqueconfs": 107,
"degeneracy": 107,
"relativeenergy": 0,
"boltzmannweight": 0.27142
}
] |
[
[
[
-5.122887134552002,
-0.15418972074985504,
1.846692442893982
],
[
-5.332136154174805,
0.6535680890083313,
2.5565011501312256
],
[
-4.650725364685059,
0.3438093066215515,
0.6215165257453918
],
[
-3.4641482830047607,
1.03... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
6,
1,
1... | [
[
[
12.585328102111816,
0,
0
],
[
0,
8.567903518676758,
0
],
[
0,
0,
5.978148460388184
]
]
] | [
{
"SMILES": "COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1",
"geom_id": 111085027,
"energy": -98.78705876,
"charge": 0,
"totalconfs": 579,
"uniqueconfs": 136,
"degeneracy": 79,
"relativeenergy": 0,
"boltzmannweight": 0.86306
}
] |
[
[
[
-5.087856769561768,
1.6416465044021606,
-0.5140324831008911
],
[
-5.266029357910156,
2.7108330726623535,
-0.4158991575241089
],
[
-6.045916557312012,
1.130974292755127,
-0.5478467345237732
],
[
-4.563472747802734,
1.45... | [
[
6,
1,
1,
1,
6,
7,
6,
7,
6,
7,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
7,
6,
7,
7,
6,
7,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.901546478271484,
0,
0
],
[
0,
6.9710893630981445,
0
],
[
0,
0,
5.683963298797607
]
]
] | [
{
"SMILES": "CCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1",
"geom_id": 95249088,
"energy": -64.05713426,
"charge": 0,
"totalconfs": 791,
"uniqueconfs": 23,
"degeneracy": 218,
"relativeenergy": 0,
"boltzmannweight": 0.65791
}
] |
[
[
[
-3.503958225250244,
2.269531488418579,
0.46038544178009033
],
[
-2.5621178150177,
1.5123181343078613,
0.47227686643600464
],
[
-1.3001946210861206,
1.9447823762893677,
0.7560528516769409
],
[
-0.11268278956413269,
1.20... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
8,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1
]
] | [
[
[
10.037406921386719,
0,
0
],
[
0,
6.712769508361816,
0
],
[
0,
0,
4.084494590759277
]
]
] | [
{
"SMILES": "O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1[N+](=O)[O-]",
"geom_id": 94106081,
"energy": -65.45564161,
"charge": 0,
"totalconfs": 34,
"uniqueconfs": 11,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.35334
}
] |
[
[
[
-5.644521236419678,
-0.588244616985321,
-0.10659924149513245
],
[
-4.859376430511475,
0.12896806001663208,
0.4861389696598053
],
[
-3.913182020187378,
-0.3643845319747925,
1.3166042566299438
],
[
-3.208751916885376,
0.... | [
[
8,
6,
7,
1,
6,
1,
1,
6,
8,
1,
1,
1,
6,
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,
1,
1
]
] | [
[
[
13.60119915008545,
0,
0
],
[
0,
6.479847431182861,
0
],
[
0,
0,
4.361722946166992
]
]
] | [
{
"SMILES": "O=C(CCC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCO",
"geom_id": 119285269,
"energy": -70.88093546,
"charge": 0,
"totalconfs": 756,
"uniqueconfs": 456,
"degeneracy": 5,
"relativeenergy": 0,
"boltzmannweight": 0.12304
}
] |
[
[
[
-2.796257257461548,
-2.0981497764587402,
-0.3099217712879181
],
[
-2.010193109512329,
-1.7182114124298096,
-0.9583596587181091
],
[
-3.6962194442749023,
-2.2283782958984375,
-0.9045275449752808
],
[
-2.4898407459259033,
... | [
[
6,
1,
1,
1,
6,
1,
6,
6,
1,
1,
7,
1,
1,
6,
7,
6,
1,
1,
6,
7,
6,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
16,
1,
1,
1
]
] | [
[
[
8.431191444396973,
0,
0
],
[
0,
5.46173095703125,
0
],
[
0,
0,
4.206183433532715
]
]
] | [
{
"SMILES": "CCCC[NH2+]C(=S)N1CCN(C)CC1",
"geom_id": 131807678,
"energy": -44.27920706,
"charge": 1,
"totalconfs": 370,
"uniqueconfs": 87,
"degeneracy": 15,
"relativeenergy": 0,
"boltzmannweight": 0.1133
}
] |
[
[
[
-2.9491629600524902,
-0.08673781901597977,
2.799539566040039
],
[
-2.328427314758301,
-0.32995232939720154,
1.786160945892334
],
[
-1.0094630718231201,
-0.6941685080528259,
1.8686333894729614
],
[
-0.12305212765932083,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
35,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.562522888183594,
0,
0
],
[
0,
6.2441864013671875,
0
],
[
0,
0,
5.768218040466309
]
]
] | [
{
"SMILES": "O=C(Nc1cccc(Br)c1)c1ccccc1-c1ccccc1",
"geom_id": 103372200,
"energy": -58.89688075,
"charge": 0,
"totalconfs": 50,
"uniqueconfs": 18,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.53908
}
] |
[
[
[
-0.5752438306808472,
-3.371865749359131,
0.04237198457121849
],
[
-0.9541938900947571,
-3.7930402755737305,
-0.8866528868675232
],
[
0.5054197907447815,
-3.2854249477386475,
-0.038848359137773514
],
[
-0.8052792549133301,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
7,
6,
8,
7,
6,
8,
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,... | [
[
[
12.289163589477539,
0,
0
],
[
0,
7.125002861022949,
0
],
[
0,
0,
5.234156608581543
]
]
] | [
{
"SMILES": "CC(C)CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O",
"geom_id": 95303426,
"energy": -74.52689146,
"charge": 0,
"totalconfs": 733,
"uniqueconfs": 190,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.1446
}
] |
[
[
[
2.2742016315460205,
4.044539451599121,
-0.30151259899139404
],
[
1.4277513027191162,
3.97523832321167,
0.38887953758239746
],
[
2.967388868331909,
2.8226516246795654,
-0.3940843641757965
],
[
2.283797025680542,
1.72562... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.825653076171875,
0,
0
],
[
0,
8.212719917297363,
0
],
[
0,
0,
5.42636775970459
]
]
] | [
{
"SMILES": "COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccccc2)cc1",
"geom_id": 105611566,
"energy": -71.80448356,
"charge": 0,
"totalconfs": 355,
"uniqueconfs": 62,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.34708
}
] |
[
[
[
-5.190155506134033,
-0.4942053258419037,
-2.607318162918091
],
[
-4.554202079772949,
0.3565206229686737,
-2.870929479598999
],
[
-5.34556770324707,
-0.6093412637710571,
-1.2131235599517822
],
[
-4.223404884338379,
-0.7... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
6,
7,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
35,
1,
1,
1,
1... | [
[
[
11.589550018310547,
0,
0
],
[
0,
8.310145378112793,
0
],
[
0,
0,
6.9764084815979
]
]
] | [
{
"SMILES": "COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1",
"geom_id": 95822002,
"energy": -89.13457254,
"charge": 0,
"totalconfs": 232,
"uniqueconfs": 71,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.44169
}
] |
[
[
[
3.113966464996338,
1.7137987613677979,
-0.8987789154052734
],
[
2.663022994995117,
0.7052421569824219,
-0.3898334801197052
],
[
3.4509799480438232,
-0.27076902985572815,
0.1278371959924698
],
[
4.873486042022705,
-0.19... | [
[
8,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.432001113891602,
0,
0
],
[
0,
4.929868698120117,
0
],
[
0,
0,
3.637388229370117
]
]
] | [
{
"SMILES": "O=C(NC1CC1)c1ccc(-c2ccccc2)cc1",
"geom_id": 96556781,
"energy": -48.86962303,
"charge": 0,
"totalconfs": 74,
"uniqueconfs": 8,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.76118
}
] |
[
[
[
5.684950828552246,
0.933034360408783,
1.5451029539108276
],
[
5.476621150970459,
1.8740352392196655,
0.3612552881240845
],
[
4.615047931671143,
1.3393142223358154,
-0.6229553818702698
],
[
3.2623255252838135,
1.3878393... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
13.232280731201172,
0,
0
],
[
0,
6.522453308105469,
0
],
[
0,
0,
4.608161926269531
]
]
] | [
{
"SMILES": "CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(C)cc2)cc1",
"geom_id": 102502164,
"energy": -82.3131526,
"charge": 0,
"totalconfs": 736,
"uniqueconfs": 73,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.15336
}
] |
[
[
[
-5.3330254554748535,
-0.12316780537366867,
1.5568172931671143
],
[
-5.021809101104736,
0.024469031020998955,
-0.09782154113054276
],
[
-5.43408727645874,
-1.1937121152877808,
-0.7333377003669739
],
[
-5.587174415588379,
... | [
[
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.380254745483398,
0,
0
],
[
0,
4.413177490234375,
0
],
[
0,
0,
4.433454990386963
]
]
] | [
{
"SMILES": "NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1",
"geom_id": 109897925,
"energy": -61.77868695,
"charge": 0,
"totalconfs": 69,
"uniqueconfs": 15,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.45023
}
] |
[
[
[
-2.425462245941162,
-2.017615795135498,
2.6227078437805176
],
[
-3.3262948989868164,
-2.6278746128082275,
2.653254270553589
],
[
-1.689885139465332,
-2.4766721725463867,
1.957102656364441
],
[
-2.0096144676208496,
-1.9... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.167658805847168,
0,
0
],
[
0,
7.429656028747559,
0
],
[
0,
0,
6.372463226318359
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1",
"geom_id": 111166024,
"energy": -75.97706169,
"charge": 0,
"totalconfs": 166,
"uniqueconfs": 45,
"degeneracy": 17,
"relativeenergy": 0,
"boltzmannweight": 0.30341
}
] |
[
[
[
1.6998002529144287,
3.451327323913574,
-1.3405789136886597
],
[
1.5704456567764282,
2.2916510105133057,
-0.40321820974349976
],
[
1.3315588235855103,
1.008454442024231,
-0.8728418350219727
],
[
1.2214823961257935,
-0.0... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
16,
8,
8,
7,
6,
7,
8,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.322122573852539,
0,
0
],
[
0,
6.966747283935547,
0
],
[
0,
0,
5.587824821472168
]
]
] | [
{
"SMILES": "Cc1ccc(C)c(S(=O)(=O)Nc2cc(C)on2)c1",
"geom_id": 111059205,
"energy": -54.10301391,
"charge": 0,
"totalconfs": 514,
"uniqueconfs": 23,
"degeneracy": 61,
"relativeenergy": 0,
"boltzmannweight": 0.68443
}
] |
[
[
[
-0.23791374266147614,
-3.0362799167633057,
-1.0979268550872803
],
[
0.34753111004829407,
-3.396519422531128,
-0.24744608998298645
],
[
-0.9112652540206909,
-1.8380264043807983,
-0.7883850932121277
],
[
-0.16549840569496155,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
17.560829162597656,
0,
0
],
[
0,
6.383604049682617,
0
],
[
0,
0,
3.2359910011291504
]
]
] | [
{
"SMILES": "COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)c1ccccc1Cl",
"geom_id": 106221725,
"energy": -76.52224276,
"charge": 0,
"totalconfs": 221,
"uniqueconfs": 44,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.46042
}
] |
[
[
[
-4.917426109313965,
-3.60825777053833,
0.13633045554161072
],
[
-4.255820274353027,
-3.7776081562042236,
0.99093097448349
],
[
-5.448334217071533,
-2.303377628326416,
0.14293742179870605
],
[
-4.586781978607178,
-1.247... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
17,
1,
6,
8,
7,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
16.643566131591797,
0,
0
],
[
0,
6.983853816986084,
0
],
[
0,
0,
5.055010795593262
]
]
] | [
{
"SMILES": "COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OC",
"geom_id": 95057411,
"energy": -80.33814227,
"charge": 0,
"totalconfs": 619,
"uniqueconfs": 125,
"degeneracy": 30,
"relativeenergy": 0,
"boltzmannweight": 0.26176
}
] |
[
[
[
-4.844369888305664,
-1.2939990758895874,
-1.1069291830062866
],
[
-3.897735834121704,
-0.22679874300956726,
-0.6613248586654663
],
[
-2.814528226852417,
0.14217716455459595,
-1.4359967708587646
],
[
-1.9181207418441772,
... | [
[
6,
6,
6,
6,
6,
6,
6,
17,
1,
1,
8,
6,
1,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
16,
8,
8,
6,
6,
1,
1,
1,
1,
1,
... | [
[
[
11.564168930053711,
0,
0
],
[
0,
7.121014595031738,
0
],
[
0,
0,
4.80573844909668
]
]
] | [
{
"SMILES": "Cc1cc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl",
"geom_id": 107500373,
"energy": -81.05490923,
"charge": 0,
"totalconfs": 257,
"uniqueconfs": 116,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.47062
}
] |
[
[
[
-1.3663393259048462,
-0.49000784754753113,
1.9848440885543823
],
[
-2.345839023590088,
-0.31726646423339844,
0.8751903176307678
],
[
-3.591033935546875,
0.23897406458854675,
1.141136884689331
],
[
-4.540349960327148,
0... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
6,
8,
6,
7,
7,
7,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.147703170776367,
0,
0
],
[
0,
6.377222537994385,
0
],
[
0,
0,
5.391243934631348
]
]
] | [
{
"SMILES": "Cc1ccccc1/C=N/NC(=O)Cn1nnc(N)n1",
"geom_id": 97230688,
"energy": -54.66856769,
"charge": 0,
"totalconfs": 104,
"uniqueconfs": 34,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.32119
}
] |
[
[
[
-6.480157852172852,
-0.696435809135437,
-1.8323521614074707
],
[
-6.220252990722656,
-0.06878214329481125,
-0.6596248745918274
],
[
-7.1005377769470215,
0.33784398436546326,
0.0666126161813736
],
[
-4.770782470703125,
... | [
[
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
7,
7,
7,
16,
6,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
13.662195205688477,
0,
0
],
[
0,
6.822385787963867,
0
],
[
0,
0,
4.950618743896484
]
]
] | [
{
"SMILES": "NC(=O)c1ccc(-n2nnnc2SCC(=O)NC2CCCCC2)cc1",
"geom_id": 97602686,
"energy": -73.40015962,
"charge": 0,
"totalconfs": 137,
"uniqueconfs": 63,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.34223
}
] |
[
[
[
2.5148818492889404,
3.440889358520508,
1.9932684898376465
],
[
1.3845646381378174,
2.8869900703430176,
1.200400471687317
],
[
0.03750481456518173,
3.0119290351867676,
1.381509780883789
],
[
-0.6055782437324524,
2.28613... | [
[
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
6,
6,
16,
6,
7,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
6,
1,
1,
... | [
[
[
11.879212379455566,
0,
0
],
[
0,
9.637348175048828,
0
],
[
0,
0,
5.939362049102783
]
]
] | [
{
"SMILES": "Cc1cc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)c(C)n1-c1ccccc1",
"geom_id": 99099335,
"energy": -94.05811841,
"charge": 0,
"totalconfs": 546,
"uniqueconfs": 54,
"degeneracy": 41,
"relativeenergy": 0,
"boltzmannweight": 0.25356
}
] |
[
[
[
2.501919746398926,
5.562033653259277,
0.7970767021179199
],
[
2.6947407722473145,
4.301845550537109,
0.011346399784088135
],
[
3.7023203372955322,
4.212562084197998,
-0.9437015652656555
],
[
3.87184476852417,
3.0579950... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
8,
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,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1... | [
[
[
15.35354232788086,
0,
0
],
[
0,
11.576122283935547,
0
],
[
0,
0,
4.153441429138184
]
]
] | [
{
"SMILES": "Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\\C#N)c2nc3ccccc3s2)c1",
"geom_id": 85669563,
"energy": -87.93468382,
"charge": 0,
"totalconfs": 307,
"uniqueconfs": 19,
"degeneracy": 28,
"relativeenergy": 0,
"boltzmannweight": 0.31455
}
] |
[
[
[
-5.152538776397705,
-0.0074782720766961575,
1.497496247291565
],
[
-4.404428005218506,
0.7782202363014221,
1.5584696531295776
],
[
-5.848787784576416,
0.23462198674678802,
0.6989212036132812
],
[
-5.6930694580078125,
-... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
8,
6,
6,
1,
1,
6,
7,
6,
7,
6,
6,
1,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1... | [
[
[
11.559022903442383,
0,
0
],
[
0,
7.589953422546387,
0
],
[
0,
0,
6.096892356872559
]
]
] | [
{
"SMILES": "CC(C)OCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1",
"geom_id": 94092920,
"energy": -76.27321321,
"charge": 0,
"totalconfs": 1170,
"uniqueconfs": 666,
"degeneracy": 11,
"relativeenergy": 0,
"boltzmannweight": 0.12786
}
] |
[
[
[
-1.91291344165802,
-3.050945281982422,
-0.6989322304725647
],
[
-1.4167548418045044,
-2.0970346927642822,
-0.5376549363136292
],
[
-1.9043294191360474,
-3.269620418548584,
-1.7644309997558594
],
[
-1.3356013298034668,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
8,
6,
6,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
6,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,... | [
[
[
12.737232208251953,
0,
0
],
[
0,
9.741203308105469,
0
],
[
0,
0,
5.676515102386475
]
]
] | [
{
"SMILES": "CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1",
"geom_id": 94336061,
"energy": -91.13373559,
"charge": 0,
"totalconfs": 245,
"uniqueconfs": 44,
"degeneracy": 14,
"relativeenergy": 0,
"boltzmannweight": 0.20864
}
] |
[
[
[
-4.04134464263916,
-0.02317737229168415,
2.1046018600463867
],
[
-3.088343858718872,
0.3360919952392578,
2.485407590866089
],
[
-4.027760982513428,
-1.1114766597747803,
2.1033174991607666
],
[
-4.831772804260254,
0.316... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
6,
8,
7,
7,
6,
6,
1,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1
]
] | [
[
[
12.306966781616211,
0,
0
],
[
0,
4.495351314544678,
0
],
[
0,
0,
5.116067886352539
]
]
] | [
{
"SMILES": "CC(C)NC(=O)CC(=O)NN=C1CCCCC1",
"geom_id": 98952285,
"energy": -53.34450764,
"charge": 0,
"totalconfs": 340,
"uniqueconfs": 64,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.48059
}
] |
[
[
[
-3.284528970718384,
-1.6679606437683105,
2.4744181632995605
],
[
-3.493213653564453,
-1.287007451057434,
3.4731788635253906
],
[
-3.0208046436309814,
-0.5311157703399658,
1.6917780637741089
],
[
-2.5977730751037598,
-0... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
6,
1,
1,
8,
6,
8,
6,
1,
6,
6,
8,
7,
6,
1,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
8.111103057861328,
0,
0
],
[
0,
7.422143459320068,
0
],
[
0,
0,
6.86518669128418
]
]
] | [
{
"SMILES": "COc1cccc(COC(=O)C2CC(=O)N(Cc3ccco3)C2)c1OC",
"geom_id": 98481122,
"energy": -78.75454824,
"charge": 0,
"totalconfs": 893,
"uniqueconfs": 438,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.15928
}
] |
[
[
[
-2.544179677963257,
-2.673605442047119,
2.0933940410614014
],
[
-2.4179930686950684,
-2.7078073024749756,
0.579068660736084
],
[
-2.8940024375915527,
-1.4520177841186523,
-0.04441400617361069
],
[
-2.41420578956604,
-0... | [
[
6,
6,
7,
1,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
1,
1,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
13.216182708740234,
0,
0
],
[
0,
7.2721405029296875,
0
],
[
0,
0,
5.4963178634643555
]
]
] | [
{
"SMILES": "CC[NH+]1CCN(CCOc2cccc(Oc3ccccc3)c2)CC1",
"geom_id": 132054691,
"energy": -70.18645452,
"charge": 1,
"totalconfs": 491,
"uniqueconfs": 242,
"degeneracy": 10,
"relativeenergy": 0,
"boltzmannweight": 0.26637
}
] |
[
[
[
-6.1142096519470215,
-1.7250267267227173,
-0.34402480721473694
],
[
-6.015871047973633,
-0.44784343242645264,
0.485226571559906
],
[
-5.159678936004639,
0.5140586495399475,
-0.09912820905447006
],
[
-3.814213514328003,
... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
8,
6,
6,
6,
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
13.343427658081055,
0,
0
],
[
0,
6.403392791748047,
0
],
[
0,
0,
2.8598320484161377
]
]
] | [
{
"SMILES": "CCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1",
"geom_id": 92074657,
"energy": -63.44639025,
"charge": 0,
"totalconfs": 72,
"uniqueconfs": 5,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.36913
}
] |
[
[
[
-1.8761557340621948,
-2.5731852054595947,
-0.1916234940290451
],
[
-1.8653380870819092,
-1.068385362625122,
-0.09666675329208374
],
[
-0.8071915507316589,
-0.3483307361602783,
-0.049189504235982895
],
[
0.4151337444782257,
... | [
[
6,
6,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.892057418823242,
0,
0
],
[
0,
6.212903022766113,
0
],
[
0,
0,
1.6641179323196411
]
]
] | [
{
"SMILES": "C/C(=N\\Nc1cccc(Cl)c1)c1ccncc1",
"geom_id": 111668840,
"energy": -47.2425583,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 4,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.52653
}
] |
[
[
[
-1.347772240638733,
-3.7050750255584717,
1.0372445583343506
],
[
0.006104198284447193,
-3.2011125087738037,
1.0211535692214966
],
[
0.08782412111759186,
-1.8468352556228638,
1.531437873840332
],
[
1.5462814569473267,
-... | [
[
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,... | [
[
[
12.806581497192383,
0,
0
],
[
0,
9.438031196594238,
0
],
[
0,
0,
4.752237319946289
]
]
] | [
{
"SMILES": "CN1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1",
"geom_id": 104052424,
"energy": -86.2226281,
"charge": 0,
"totalconfs": 168,
"uniqueconfs": 49,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.46637
}
] |
[
[
[
-4.500922679901123,
-0.5808173418045044,
-0.2505866289138794
],
[
-2.9168059825897217,
-0.40500739216804504,
0.030910111963748932
],
[
-1.9576349258422852,
-1.3720123767852783,
0.1249094009399414
],
[
-0.7446998953819275,
... | [
[
16,
6,
7,
7,
6,
8,
6,
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.048149108886719,
0,
0
],
[
0,
5.207368850708008,
0
],
[
0,
0,
4.91987419128418
]
]
] | [
{
"SMILES": "S=c1[nH]nc(C2COc3ccccc3O2)o1",
"geom_id": 101149222,
"energy": -46.78580589,
"charge": 0,
"totalconfs": 5,
"uniqueconfs": 5,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.77606
}
] |
[
[
[
-5.919710636138916,
-2.498224973678589,
0.10086525976657867
],
[
-6.30975341796875,
-3.305051803588867,
-0.516094446182251
],
[
-5.991573810577393,
-1.1704689264297485,
-0.6438984870910645
],
[
-5.4682793617248535,
-0.... | [
[
6,
1,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
7,
1,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
6... | [
[
[
12.895439147949219,
0,
0
],
[
0,
7.347620487213135,
0
],
[
0,
0,
4.744508266448975
]
]
] | [
{
"SMILES": "CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1",
"geom_id": 108334060,
"energy": -99.59959363,
"charge": 0,
"totalconfs": 393,
"uniqueconfs": 265,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.40856
}
] |
[
[
[
-7.2377190589904785,
-0.7615637183189392,
0.011189188808202744
],
[
-8.227729797363281,
-0.3072041869163513,
0.013174737803637981
],
[
-6.327994346618652,
0.30837228894233704,
0.005430042743682861
],
[
-4.990214824676514,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
16,
6,
7,
7,
6,
7,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
15.472990989685059,
0,
0
],
[
0,
5.939955711364746,
0
],
[
0,
0,
1.795487642288208
]
]
] | [
{
"SMILES": "COc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1C",
"geom_id": 98894489,
"energy": -61.18182407,
"charge": 0,
"totalconfs": 264,
"uniqueconfs": 10,
"degeneracy": 55,
"relativeenergy": 0,
"boltzmannweight": 0.65897
}
] |
[
[
[
-4.18203592300415,
-0.15474283695220947,
-1.1580513715744019
],
[
-3.5341713428497314,
-0.992432713508606,
-1.4338656663894653
],
[
-3.6896870136260986,
0.5258288383483887,
-0.026318106800317764
],
[
-2.4441187381744385,
... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
7,
7,
6,
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.751323699951172,
0,
0
],
[
0,
6.324495315551758,
0
],
[
0,
0,
4.714550018310547
]
]
] | [
{
"SMILES": "COc1ccc(C/C(C)=N/NC(=O)c2cccnc2)cc1",
"geom_id": 106555376,
"energy": -59.80137373,
"charge": 0,
"totalconfs": 486,
"uniqueconfs": 69,
"degeneracy": 21,
"relativeenergy": 0,
"boltzmannweight": 0.30748
}
] |
[
[
[
-4.697241306304932,
-2.8583552837371826,
1.037833571434021
],
[
-3.9314255714416504,
-2.5660488605499268,
1.7498291730880737
],
[
-4.260276794433594,
-3.3514959812164307,
0.17427730560302734
],
[
-5.41546630859375,
-3.... | [
[
6,
1,
1,
1,
16,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
7,
6,
1,
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6... | [
[
[
11.92618465423584,
0,
0
],
[
0,
7.959596157073975,
0
],
[
0,
0,
7.416159152984619
]
]
] | [
{
"SMILES": "CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1",
"geom_id": 111979153,
"energy": -81.72665278,
"charge": 0,
"totalconfs": 468,
"uniqueconfs": 199,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.26401
}
] |
[
[
[
-6.992646217346191,
-0.7983617782592773,
1.2611576318740845
],
[
-6.4085693359375,
-1.1687214374542236,
0.10658686608076096
],
[
-7.144635200500488,
-0.6321671605110168,
-0.8766745924949646
],
[
-6.551351070404053,
-2.... | [
[
9,
6,
9,
9,
6,
6,
6,
6,
7,
6,
1,
6,
6,
7,
7,
6,
6,
6,
7,
6,
1,
6,
6,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
17,
1
]
] | [
[
[
15.381210327148438,
0,
0
],
[
0,
5.880881309509277,
0
],
[
0,
0,
2.3560543060302734
]
]
] | [
{
"SMILES": "FC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1",
"geom_id": 108810709,
"energy": -78.14800122,
"charge": 0,
"totalconfs": 46,
"uniqueconfs": 2,
"degeneracy": 23,
"relativeenergy": 0,
"boltzmannweight": 0.51382
}
] |
[
[
[
-4.534052848815918,
-1.9166771173477173,
-0.8988311886787415
],
[
-5.4389567375183105,
-1.3206719160079956,
-0.7963506579399109
],
[
-4.789976596832275,
-2.9575753211975098,
-0.7224062085151672
],
[
-4.162768363952637,
... | [
[
6,
1,
1,
1,
6,
7,
6,
8,
6,
1,
1,
6,
6,
7,
6,
6,
6,
6,
17,
1,
6,
9,
9,
9,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
9.548148155212402,
0,
0
],
[
0,
6.655458450317383,
0
],
[
0,
0,
4.391598701477051
]
]
] | [
{
"SMILES": "CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl",
"geom_id": 115705234,
"energy": -64.70920603,
"charge": 0,
"totalconfs": 725,
"uniqueconfs": 48,
"degeneracy": 79,
"relativeenergy": 0,
"boltzmannweight": 0.30669
}
] |
[
[
[
6.429308891296387,
-0.9472123384475708,
0.49807363748550415
],
[
6.442410945892334,
-1.7013416290283203,
-0.29444485902786255
],
[
5.477879524230957,
0.05842963606119156,
0.2362220287322998
],
[
4.176526069641113,
-0.2... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
17,
1,
6,
8,
7,
6,
7,
6,
6,
6,
6,
1,
1,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.051830291748047,
0,
0
],
[
0,
5.156109809875488,
0
],
[
0,
0,
2.1270945072174072
]
]
] | [
{
"SMILES": "COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Cl",
"geom_id": 132097381,
"energy": -56.03491195,
"charge": 0,
"totalconfs": 52,
"uniqueconfs": 12,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.64052
}
] |
[
[
[
-3.359741687774658,
-2.314958333969116,
1.4995596408843994
],
[
-2.877312183380127,
-1.9444794654846191,
0.1200314611196518
],
[
-3.6569817066192627,
-1.6686512231826782,
-0.770912766456604
],
[
-1.4151746034622192,
-1... | [
[
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
1,
1,
16,
6,
7,
7,
6,
7,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.02656364440918,
0,
0
],
[
0,
4.910861968994141,
0
],
[
0,
0,
4.847434043884277
]
]
] | [
{
"SMILES": "CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1",
"geom_id": 92570906,
"energy": -78.0013464,
"charge": 0,
"totalconfs": 105,
"uniqueconfs": 26,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.36816
}
] |
[
[
[
-3.7949106693267822,
-1.4540774822235107,
-1.9966368675231934
],
[
-3.545555591583252,
-1.2178735733032227,
-0.5391231179237366
],
[
-3.89979887008667,
-2.146576166152954,
0.4234139025211334
],
[
-3.6604373455047607,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.298903465270996,
0,
0
],
[
0,
6.132438659667969,
0
],
[
0,
0,
5.737290859222412
]
]
] | [
{
"SMILES": "Cc1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1",
"geom_id": 120341534,
"energy": -58.81947826,
"charge": 0,
"totalconfs": 66,
"uniqueconfs": 18,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.46144
}
] |
[
[
[
-1.3312376737594604,
-1.464673638343811,
1.5466701984405518
],
[
-2.3721847534179688,
-1.1303706169128418,
1.0621269941329956
],
[
-3.2816038131713867,
-0.39123326539993286,
1.6840275526046753
],
[
-4.425373077392578,
... | [
[
8,
6,
8,
6,
1,
6,
6,
1,
16,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.089488983154297,
0,
0
],
[
0,
7.470022678375244,
0
],
[
0,
0,
5.126830577850342
]
]
] | [
{
"SMILES": "O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1",
"geom_id": 108156053,
"energy": -63.97267369,
"charge": 0,
"totalconfs": 60,
"uniqueconfs": 33,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.48504
}
] |
[
[
[
-1.557388186454773,
-3.2780909538269043,
-1.0729717016220093
],
[
-1.803970217704773,
-2.3631482124328613,
-0.33921822905540466
],
[
-0.8708227276802063,
-1.4870047569274902,
0.2049998939037323
],
[
-1.4230453968048096,
... | [
[
8,
6,
7,
6,
8,
6,
6,
1,
1,
1,
16,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
17,
1
]
] | [
[
[
8.103129386901855,
0,
0
],
[
0,
7.093006610870361,
0
],
[
0,
0,
4.910841941833496
]
]
] | [
{
"SMILES": "O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1",
"geom_id": 98266408,
"energy": -70.45438196,
"charge": 0,
"totalconfs": 45,
"uniqueconfs": 45,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.19733
}
] |
[
[
[
-5.408451557159424,
-1.312508463859558,
-0.3387986719608307
],
[
-4.537857532501221,
-0.294952929019928,
-0.37323057651519775
],
[
-4.846652030944824,
0.939336359500885,
-0.016214529052376747
],
[
-6.073001861572266,
1... | [
[
7,
6,
7,
7,
8,
8,
7,
6,
1,
1,
6,
7,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
8,
8,
1,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.498833656311035,
0,
0
],
[
0,
5.402337074279785,
0
],
[
0,
0,
3.197822093963623
]
]
] | [
{
"SMILES": "N/C(=N/[N+](=O)[O-])N1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1",
"geom_id": 97233005,
"energy": -74.65523357,
"charge": 0,
"totalconfs": 174,
"uniqueconfs": 30,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 0.2809
}
] |
[
[
[
1.2035940885543823,
2.530118942260742,
-0.001009710947982967
],
[
1.1116695404052734,
1.028109073638916,
-0.00163072079885751
],
[
0.006160828750580549,
0.3711584806442261,
-0.0025035603903234005
],
[
-1.170468807220459,
... | [
[
6,
6,
7,
7,
6,
7,
7,
6,
7,
7,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
16,
17,
1,
1,
1,
1,
1
]
] | [
[
[
13.033607482910156,
0,
0
],
[
0,
5.790775299072266,
0
],
[
0,
0,
1.7703769207000732
]
]
] | [
{
"SMILES": "C/C(=N\\Nc1ccc2nncn2n1)c1ccc(Cl)s1",
"geom_id": 103728854,
"energy": -53.43519471,
"charge": 0,
"totalconfs": 23,
"uniqueconfs": 8,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.37147
}
] |
[
[
[
3.5806338787078857,
2.9832561016082764,
0.7984772324562073
],
[
4.059847831726074,
2.0752270221710205,
-0.32457029819488525
],
[
5.063414573669434,
1.6874362230300903,
-0.11798254400491714
],
[
4.048635959625244,
2.598... | [
[
6,
6,
1,
1,
8,
6,
8,
6,
6,
7,
6,
7,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.654234886169434,
0,
0
],
[
0,
8.030668258666992,
0
],
[
0,
0,
5.3105573654174805
]
]
] | [
{
"SMILES": "CCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1",
"geom_id": 116619629,
"energy": -58.62676917,
"charge": 0,
"totalconfs": 226,
"uniqueconfs": 62,
"degeneracy": 22,
"relativeenergy": 0,
"boltzmannweight": 0.26674
}
] |
[
[
[
1.858993649482727,
3.9827027320861816,
-1.4946147203445435
],
[
1.1904618740081787,
3.0629074573516846,
-0.5187864303588867
],
[
1.9334850311279297,
2.1480488777160645,
0.20592229068279266
],
[
1.2583198547363281,
1.31... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
8,
1,
6,
6,
8,
8,
6,
6,
1,
1,
1,
6,
8,
7,
1,
6,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
11.118276596069336,
0,
0
],
[
0,
8.236288070678711,
0
],
[
0,
0,
6.614851474761963
]
]
] | [
{
"SMILES": "Cc1ccc2c(CC(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1",
"geom_id": 113577803,
"energy": -85.2072831,
"charge": 0,
"totalconfs": 293,
"uniqueconfs": 92,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.27821
}
] |
[
[
[
-2.921381950378418,
-3.2747128009796143,
-0.5462093353271484
],
[
-1.6478545665740967,
-2.7513532638549805,
0.00037270219763740897
],
[
-0.4231802225112915,
-2.5489723682403564,
-0.567489743232727
],
[
0.337490051984787,
... | [
[
6,
6,
6,
6,
7,
8,
7,
6,
8,
6,
1,
1,
6,
6,
8,
7,
6,
1,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
8,
6,
1,
6,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.875506401062012,
0,
0
],
[
0,
7.338100433349609,
0
],
[
0,
0,
4.453851699829102
]
]
] | [
{
"SMILES": "Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1",
"geom_id": 115449933,
"energy": -71.98042739,
"charge": 0,
"totalconfs": 313,
"uniqueconfs": 151,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.30158
}
] |
[
[
[
-4.856247901916504,
-0.8231127262115479,
-1.3246393203735352
],
[
-3.8148012161254883,
-0.19630157947540283,
-0.47449859976768494
],
[
-2.625107526779175,
-0.6798371076583862,
0.020839538425207138
],
[
-2.110529899597168,
... | [
[
6,
6,
6,
7,
6,
8,
7,
6,
6,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
6,
7,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,... | [
[
[
9.086166381835938,
0,
0
],
[
0,
9.034555435180664,
0
],
[
0,
0,
6.099839687347412
]
]
] | [
{
"SMILES": "Cc1onc(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)noc1C",
"geom_id": 94445251,
"energy": -78.00792985,
"charge": 0,
"totalconfs": 452,
"uniqueconfs": 50,
"degeneracy": 63,
"relativeenergy": 0,
"boltzmannweight": 0.94812
}
] |
[
[
[
6.0828399658203125,
0.599504292011261,
1.530337929725647
],
[
5.397249698638916,
0.7304688096046448,
2.373450994491577
],
[
5.784204006195068,
-0.566390872001648,
0.7985560297966003
],
[
4.573972225189209,
-0.657078146... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
17,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.918533325195312,
0,
0
],
[
0,
5.73521614074707,
0
],
[
0,
0,
4.166947841644287
]
]
] | [
{
"SMILES": "COc1cccc(C(=O)c2cc3cc(Cl)ccc3[nH]2)c1",
"geom_id": 110346790,
"energy": -55.99161932,
"charge": 0,
"totalconfs": 48,
"uniqueconfs": 8,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.44725
}
] |
[
[
[
-4.647968769073486,
-2.2546911239624023,
0.07286367565393448
],
[
-3.49554181098938,
-1.2987406253814697,
0.049862802028656006
],
[
-3.126640796661377,
-0.6647565960884094,
-1.1323367357254028
],
[
-2.077519655227661,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.13668441772461,
0,
0
],
[
0,
5.392499923706055,
0
],
[
0,
0,
4.280854225158691
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1",
"geom_id": 92666404,
"energy": -48.46213877,
"charge": 0,
"totalconfs": 231,
"uniqueconfs": 2,
"degeneracy": 216,
"relativeenergy": 0,
"boltzmannweight": 0.98634
}
] |
[
[
[
-4.39866828918457,
-0.18731510639190674,
0.8183659911155701
],
[
-3.7984864711761475,
-1.1019459962844849,
0.7817716598510742
],
[
-3.91802978515625,
0.7827004194259644,
-0.08575233817100525
],
[
-2.623554229736328,
1.... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
6,
6,
8,
6,
6,
8,
1,
6,
1,
1,
6,
7,
6,
1,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.85048770904541,
0,
0
],
[
0,
7.917758941650391,
0
],
[
0,
0,
4.58396577835083
]
]
] | [
{
"SMILES": "COc1ccc(C2CC(=O)C(C=NCCO)=C(O)C2)cc1",
"geom_id": 123528878,
"energy": -63.12344076,
"charge": 0,
"totalconfs": 276,
"uniqueconfs": 132,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.03173
}
] |
[
[
[
-2.4623284339904785,
-2.922091245651245,
-0.03086678311228752
],
[
-1.1142123937606812,
-2.272456645965576,
-0.02819908782839775
],
[
-0.3240947425365448,
-2.307995080947876,
1.114672303199768
],
[
0.9229581952095032,
... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
16,
8,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.993799209594727,
0,
0
],
[
0,
6.934022426605225,
0
],
[
0,
0,
6.016697883605957
]
]
] | [
{
"SMILES": "Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1C",
"geom_id": 119522850,
"energy": -62.6295909,
"charge": 0,
"totalconfs": 174,
"uniqueconfs": 34,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.56795
}
] |
[
[
[
-1.7361072301864624,
-0.5686213970184326,
-2.7103042602539062
],
[
-1.0111550092697144,
-1.4630935192108154,
-1.9893090724945068
],
[
0.15604960918426514,
-0.923753023147583,
-1.5981367826461792
],
[
0.18854327499866486,
... | [
[
6,
6,
8,
6,
6,
1,
6,
7,
6,
7,
7,
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
16,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.18337631225586,
0,
0
],
[
0,
7.563933372497559,
0
],
[
0,
0,
5.681718349456787
]
]
] | [
{
"SMILES": "c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1",
"geom_id": 99150350,
"energy": -76.12927383,
"charge": 0,
"totalconfs": 66,
"uniqueconfs": 43,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.17611
}
] |
[
[
[
3.8625147342681885,
1.574562668800354,
-2.5374975204467773
],
[
3.092151641845703,
2.1798346042633057,
-3.0118210315704346
],
[
3.187737226486206,
0.799206554889679,
-1.5740355253219604
],
[
3.9135305881500244,
-0.0290... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
8,
16,
8,
8,
6,
1,
1,
1,
1,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1
]
] | [
[
[
14.600122451782227,
0,
0
],
[
0,
6.390262126922607,
0
],
[
0,
0,
5.051083087921143
]
]
] | [
{
"SMILES": "COc1ccccc1-c1c(C(F)(F)F)oc2cc(OS(C)(=O)=O)ccc2c1=O",
"geom_id": 93216654,
"energy": -87.02940203,
"charge": 0,
"totalconfs": 389,
"uniqueconfs": 33,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.21026
}
] |
[
[
[
2.4163291454315186,
1.1803152561187744,
-1.6418989896774292
],
[
2.0009090900421143,
1.201622724533081,
-0.0365152433514595
],
[
1.2302194833755493,
2.1953682899475098,
0.4848463237285614
],
[
0.4377690851688385,
3.002... | [
[
16,
6,
7,
6,
6,
7,
6,
1,
6,
1,
1,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
1,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
7.274825096130371,
0,
0
],
[
0,
8.229403495788574,
0
],
[
0,
0,
4.813179969787598
]
]
] | [
{
"SMILES": "S=C(NCc1ccco1)N1CCN(Cc2ccco2)CC1",
"geom_id": 94134236,
"energy": -61.9737472,
"charge": 0,
"totalconfs": 300,
"uniqueconfs": 219,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.09521
}
] |
[
[
[
-4.604202747344971,
0.6826745867729187,
0.0034239571541547775
],
[
-4.425345420837402,
1.2887569665908813,
-0.8912703394889832
],
[
-3.8197338581085205,
-0.48258620500564575,
0.003338520647957921
],
[
-2.460845470428467,
... | [
[
6,
1,
8,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
10.770748138427734,
0,
0
],
[
0,
5.365860939025879,
0
],
[
0,
0,
1.7912001609802246
]
]
] | [
{
"SMILES": "COc1ccc2c(CC#N)c[nH]c2c1",
"geom_id": 101129541,
"energy": -38.53572064,
"charge": 0,
"totalconfs": 19,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.20305
}
] |
[
[
[
-5.134761810302734,
-2.0859978199005127,
0.5720896124839783
],
[
-3.8214564323425293,
-1.3719282150268555,
0.6094595789909363
],
[
-3.492619276046753,
-0.4566785991191864,
1.599422574043274
],
[
-2.270217180252075,
0.1... | [
[
6,
6,
6,
6,
6,
6,
6,
9,
1,
6,
7,
6,
8,
7,
6,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
17,
17,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.219989776611328,
0,
0
],
[
0,
6.136898040771484,
0
],
[
0,
0,
4.411238193511963
]
]
] | [
{
"SMILES": "Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)Cl)cc1F",
"geom_id": 97826937,
"energy": -62.45284721,
"charge": 0,
"totalconfs": 120,
"uniqueconfs": 38,
"degeneracy": 13,
"relativeenergy": 0,
"boltzmannweight": 0.43384
}
] |
[
[
[
4.137946128845215,
0.36789295077323914,
1.7968672513961792
],
[
3.0586366653442383,
-0.2591381371021271,
0.9681099057197571
],
[
3.0915722846984863,
-0.16630016267299652,
-0.41971731185913086
],
[
2.0788774490356445,
-... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
8,
6,
6,
6,
8,
7,
1,
7,
1,
1,
16,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.379255294799805,
0,
0
],
[
0,
5.804253101348877,
0
],
[
0,
0,
5.139031410217285
]
]
] | [
{
"SMILES": "Cc1ccc(COc2ccsc2C(=O)NN)cc1",
"geom_id": 122832646,
"energy": -52.16010582,
"charge": 0,
"totalconfs": 306,
"uniqueconfs": 39,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.40685
}
] |
[
[
[
-2.026280641555786,
-3.2481765747070312,
-0.624238133430481
],
[
-1.5866841077804565,
-3.076209545135498,
0.3628883361816406
],
[
-2.306734561920166,
-2.0368568897247314,
-1.286307454109192
],
[
-1.2786154747009277,
-1... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
6,
6,
1,
1,
6,
1,
6,
7,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.709074020385742,
0,
0
],
[
0,
7.285272598266602,
0
],
[
0,
0,
5.743048191070557
]
]
] | [
{
"SMILES": "COc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1",
"geom_id": 102069913,
"energy": -70.11529305,
"charge": 0,
"totalconfs": 55,
"uniqueconfs": 9,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.54111
}
] |
[
[
[
3.205670118331909,
2.520768642425537,
1.4361095428466797
],
[
3.059138298034668,
1.7898296117782593,
0.4725072681903839
],
[
2.049882411956787,
1.962805986404419,
-0.41359540820121765
],
[
1.8089274168014526,
1.0655639... | [
[
8,
6,
7,
6,
1,
6,
7,
6,
1,
6,
1,
1,
1,
6,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,... | [
[
[
10.69460678100586,
0,
0
],
[
0,
8.059257507324219,
0
],
[
0,
0,
4.9402875900268555
]
]
] | [
{
"SMILES": "O=C1CCN(CCc2ccccc2)CCN1CCOc1ccccc1",
"geom_id": 91801906,
"energy": -72.22725189,
"charge": 0,
"totalconfs": 537,
"uniqueconfs": 344,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.39366
}
] |
[
[
[
1.5743257999420166,
2.0955426692962646,
-0.1617036610841751
],
[
1.0497511625289917,
1.01530921459198,
-0.07896900177001953
],
[
1.7121992111206055,
-0.15399819612503052,
-0.001891239546239376
],
[
3.0953197479248047,
... | [
[
8,
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
17,
17,
1
]
] | [
[
[
11.725296020507812,
0,
0
],
[
0,
5.064469337463379,
0
],
[
0,
0,
2.3700971603393555
]
]
] | [
{
"SMILES": "O=C(Oc1cccnc1)c1ccc(Cl)c(Cl)c1",
"geom_id": 91260940,
"energy": -49.42123235,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 7,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.36431
}
] |
[
[
[
-5.517216205596924,
-1.3425030708312988,
2.4081225395202637
],
[
-4.547715663909912,
-1.8374273777008057,
2.5223121643066406
],
[
-5.906976222991943,
-1.278626561164856,
1.056923747062683
],
[
-5.115673065185547,
-0.59... | [
[
6,
1,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
7,
8,
6,
6,
1,
6,
1,
1,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,... | [
[
[
12.237432479858398,
0,
0
],
[
0,
8.309610366821289,
0
],
[
0,
0,
6.029057502746582
]
]
] | [
{
"SMILES": "COc1cccc(-c2cc(CC3(O)CCN(CCCc4ccccc4)CC3)on2)c1",
"geom_id": 117316413,
"energy": -86.8672558,
"charge": 0,
"totalconfs": 1308,
"uniqueconfs": 825,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.13644
}
] |
[
[
[
-3.965585470199585,
-2.891082525253296,
1.1027594804763794
],
[
-2.9530744552612305,
-2.307002305984497,
0.7869207859039307
],
[
-1.7845163345336914,
-3.0340962409973145,
0.6431307792663574
],
[
-0.6262955665588379,
-2... | [
[
8,
6,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
17,
7,
8,
8,
1,
1,
1,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1... | [
[
[
12.41102409362793,
0,
0
],
[
0,
8.86623764038086,
0
],
[
0,
0,
5.206281661987305
]
]
] | [
{
"SMILES": "O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12",
"geom_id": 103839688,
"energy": -85.22123056,
"charge": 0,
"totalconfs": 107,
"uniqueconfs": 30,
"degeneracy": 7,
"relativeenergy": 0,
"boltzmannweight": 0.55118
}
] |
[
[
[
-2.223914384841919,
-2.7316031455993652,
-0.9840984344482422
],
[
-1.2220913171768188,
-2.7047173976898193,
-1.4075273275375366
],
[
-2.9026505947113037,
-2.23132586479187,
-1.670341968536377
],
[
-2.5331459045410156,
... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
7,
7,
6,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.752862930297852,
0,
0
],
[
0,
7.245148658752441,
0
],
[
0,
0,
2.7712326049804688
]
]
] | [
{
"SMILES": "CCn1nnc2c(=O)oc3ccccc3c21",
"geom_id": 132350995,
"energy": -45.05220787,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 2,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.88749
}
] |
[
[
[
6.142624378204346,
1.9337654113769531,
-0.7674717903137207
],
[
5.253994941711426,
1.151061773300171,
-0.5546512603759766
],
[
5.461515426635742,
-0.17291207611560822,
-0.2639494240283966
],
[
4.500205039978027,
-1.136... | [
[
8,
6,
7,
6,
8,
6,
6,
7,
1,
8,
1,
6,
6,
7,
6,
6,
6,
6,
6,
6,
6,
17,
1,
1,
17,
1,
6,
6,
1,
1,
1,
1
]
] | [
[
[
12.700399398803711,
0,
0
],
[
0,
6.828790187835693,
0
],
[
0,
0,
2.2055745124816895
]
]
] | [
{
"SMILES": "O=c1[nH]c(O)c(/C=C2/C=CC(c3cc(Cl)ccc3Cl)=N2)c(=O)[nH]1",
"geom_id": 115235109,
"energy": -66.85606562,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.56377
}
] |
[
[
[
-4.025054454803467,
-1.108405590057373,
2.1188673973083496
],
[
-3.7127888202667236,
-2.1025688648223877,
1.2738689184188843
],
[
-2.516866445541382,
-2.117694854736328,
0.7142367362976074
],
[
-2.1414177417755127,
-2.... | [
[
7,
6,
7,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
6,
7,
6,
8,
6,
6,
7,
6,
8,
7,
1,
1,
1,
1,
7,
6,
8,
6,
7,
6,
8,
6,
7,
6,
8,
6,
7,
1,
1,
6,
7,... | [
[
[
12.57308292388916,
0,
0
],
[
0,
9.903873443603516,
0
],
[
0,
0,
9.301836013793945
]
]
] | [
{
"SMILES": "N=C1NC(C2NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)CC[NH2+]1",
"geom_id": 130853360,
"energy": -149.75773696,
"charge": 1,
"totalconfs": 130,
"uniqueconfs": 105,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.52934
}
] |
[
[
[
-2.1856722831726074,
-2.568809747695923,
-0.6281355023384094
],
[
-2.187117099761963,
-1.4272223711013794,
-0.21252450346946716
],
[
-1.0620908737182617,
-0.7477468848228455,
0.18939629197120667
],
[
0.25109368562698364,
... | [
[
8,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
16,
8,
8,
7,
6,
1,
6,
1,
8,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
16,
6,
1,
1,
6,
1,
1,
6,
1,
... | [
[
[
14.406753540039062,
0,
0
],
[
0,
6.900485992431641,
0
],
[
0,
0,
4.95421028137207
]
]
] | [
{
"SMILES": "O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2c(s1)CCC2",
"geom_id": 97937654,
"energy": -77.37377145,
"charge": 0,
"totalconfs": 149,
"uniqueconfs": 60,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.17218
}
] |
[
[
[
-4.249191761016846,
-1.8647595643997192,
-0.0932866632938385
],
[
-3.4955451488494873,
-1.5450061559677124,
-1.232816457748413
],
[
-2.1313626766204834,
-1.4392136335372925,
-1.0890682935714722
],
[
-1.4368170499801636,
... | [
[
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
6,
8,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
9.265654563903809,
0,
0
],
[
0,
5.808597087860107,
0
],
[
0,
0,
6.416021823883057
]
]
] | [
{
"SMILES": "COc1ccc(C(CC(=O)[O-])NS(=O)(=O)c2ccc(C)cc2)cc1",
"geom_id": 131811916,
"energy": -72.3401078,
"charge": -1,
"totalconfs": 312,
"uniqueconfs": 27,
"degeneracy": 35,
"relativeenergy": 0,
"boltzmannweight": 0.62596
}
] |
[
[
[
2.6439855098724365,
2.213200330734253,
-1.1373966932296753
],
[
3.3945224285125732,
1.2065829038619995,
-0.7292622327804565
],
[
3.2343080043792725,
0.5532000660896301,
0.5963220000267029
],
[
4.190934181213379,
0.3975... | [
[
6,
6,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.884904861450195,
0,
0
],
[
0,
5.983799457550049,
0
],
[
0,
0,
3.3448777198791504
]
]
] | [
{
"SMILES": "C=CCSc1nc2ccccc2c(=O)[nH]1",
"geom_id": 113087242,
"energy": -41.80848791,
"charge": 0,
"totalconfs": 22,
"uniqueconfs": 15,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.46265
}
] |
[
[
[
-6.062937259674072,
-1.7550359964370728,
-1.1448545455932617
],
[
-6.256315231323242,
-0.8775081038475037,
-1.7586464881896973
],
[
-6.968734264373779,
-2.3551907539367676,
-1.1004849672317505
],
[
-5.28037691116333,
-... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
7,
6,
8,
1,
7,
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
14.821381568908691,
0,
0
],
[
0,
7.174314498901367,
0
],
[
0,
0,
2.8467297554016113
]
]
] | [
{
"SMILES": "CCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)[nH]c1=O",
"geom_id": 99638012,
"energy": -68.93121877,
"charge": 0,
"totalconfs": 311,
"uniqueconfs": 4,
"degeneracy": 97,
"relativeenergy": 0,
"boltzmannweight": 0.52195
}
] |
[
[
[
6.436122417449951,
0.2079886794090271,
-1.3959393501281738
],
[
6.170536518096924,
-0.9899649024009705,
-0.4929220378398895
],
[
5.561502933502197,
-0.5645489692687988,
0.8496039509773254
],
[
4.236529350280762,
0.1374... | [
[
6,
6,
6,
6,
8,
7,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
17,
1,
1,
1,
16,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.737497329711914,
0,
0
],
[
0,
8.895347595214844,
0
],
[
0,
0,
5.117936134338379
]
]
] | [
{
"SMILES": "CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1",
"geom_id": 118480876,
"energy": -72.47614192,
"charge": 0,
"totalconfs": 163,
"uniqueconfs": 56,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.12645
}
] |
[
[
[
4.096867561340332,
2.417600631713867,
1.2996338605880737
],
[
2.665748119354248,
2.074897289276123,
1.0278797149658203
],
[
1.7973142862319946,
1.7488430738449097,
2.0611226558685303
],
[
0.4977933168411255,
1.37087643... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
6,
1,
1,
1,
7,
6,
6,
6,
7,
6,
1,
1,
16,
6,
1,
1,
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1... | [
[
[
10.953495979309082,
0,
0
],
[
0,
5.478727340698242,
0
],
[
0,
0,
5.8686842918396
]
]
] | [
{
"SMILES": "Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)c(C)c1",
"geom_id": 101504867,
"energy": -78.91645122,
"charge": 0,
"totalconfs": 332,
"uniqueconfs": 45,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.2924
}
] |
[
[
[
-5.238950729370117,
-0.9909380078315735,
0.011064277961850166
],
[
-4.563427925109863,
0.16912783682346344,
0.21362225711345673
],
[
-5.135132789611816,
1.1963101625442505,
0.5164768099784851
],
[
-3.085806369781494,
0... | [
[
7,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
7,
6,
8,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
11.633020401000977,
0,
0
],
[
0,
4.40460205078125,
0
],
[
0,
0,
3.687114715576172
]
]
] | [
{
"SMILES": "NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1",
"geom_id": 131541624,
"energy": -50.90596491,
"charge": 0,
"totalconfs": 37,
"uniqueconfs": 16,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.47283
}
] |
[
[
[
6.57334041595459,
1.974586844444275,
-0.11594578623771667
],
[
5.289261817932129,
1.207374095916748,
-0.08643421530723572
],
[
4.0867838859558105,
1.8384901285171509,
-0.3951451778411865
],
[
2.8973560333251953,
1.1430... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
7,
7,
6,
7,
7,
6,
6,
6,
1,
1,
16,
6,
1,
1,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
12.92802619934082,
0,
0
],
[
0,
6.932012557983398,
0
],
[
0,
0,
3.2430710792541504
]
]
] | [
{
"SMILES": "Cc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1",
"geom_id": 98690950,
"energy": -58.52668013,
"charge": 0,
"totalconfs": 92,
"uniqueconfs": 10,
"degeneracy": 25,
"relativeenergy": 0,
"boltzmannweight": 0.98849
}
] |
[
[
[
-2.0620768070220947,
-3.312087059020996,
0.7053908109664917
],
[
-2.2552032470703125,
-4.2675461769104,
0.22450652718544006
],
[
-0.9889255166053772,
-3.1673150062561035,
0.8419222831726074
],
[
-2.5585837364196777,
-3... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
1,
16,
6,
7,
6,
6,
6,
6,
16,
6,
1,
1,
1,
6,
1,
1,
1,
6,
8,
7,
6,
1,
1,
1
]
] | [
[
[
9.296774864196777,
0,
0
],
[
0,
8.407264709472656,
0
],
[
0,
0,
3.374394416809082
]
]
] | [
{
"SMILES": "COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C",
"geom_id": 106114751,
"energy": -57.4387157,
"charge": 0,
"totalconfs": 336,
"uniqueconfs": 8,
"degeneracy": 162,
"relativeenergy": 0,
"boltzmannweight": 0.843
}
] |
[
[
[
3.3120365142822266,
3.491912841796875,
0.5198113918304443
],
[
3.241933822631836,
2.040078639984131,
0.17328914999961853
],
[
4.215664386749268,
1.140970230102539,
0.5882236361503601
],
[
4.132689952850342,
-0.20699025... | [
[
6,
6,
6,
6,
6,
6,
6,
17,
1,
7,
6,
8,
6,
6,
6,
6,
7,
6,
1,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
6,
6,
1,
1,
7,
8,
8,
1,
1,
1,
1,
1... | [
[
[
10.371371269226074,
0,
0
],
[
0,
8.108448028564453,
0
],
[
0,
0,
5.664560794830322
]
]
] | [
{
"SMILES": "Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl",
"geom_id": 99458579,
"energy": -80.42914569,
"charge": 0,
"totalconfs": 197,
"uniqueconfs": 120,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.33118
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.