position listlengths 1 1 | node_class listlengths 1 1 | unitcell listlengths 1 1 | labels listlengths 1 1 |
|---|---|---|---|
[
[
[
-3.493171215057373,
-0.9601587653160095,
0.09801981598138809
],
[
-2.384828805923462,
0.059100955724716187,
0.16535697877407074
],
[
-2.512765407562256,
1.1922345161437988,
0.5525515079498291
],
[
-1.1731828451156616,
... | [
[
6,
6,
8,
7,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
8.33647346496582,
0,
0
],
[
0,
3.4200563430786133,
0
],
[
0,
0,
2.701632022857666
]
]
] | [
{
"SMILES": "CC(=O)NC=NCC#N",
"geom_id": 120343571,
"energy": -27.06455268,
"charge": 0,
"totalconfs": 33,
"uniqueconfs": 10,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.43122
}
] |
[
[
[
-1.1678798198699951,
-1.9861406087875366,
-0.09945681691169739
],
[
-0.4217670261859894,
-0.7496120929718018,
0.36199331283569336
],
[
-0.07898664474487305,
-0.8570097088813782,
1.391637921333313
],
[
-1.1286392211914062,
... | [
[
6,
6,
1,
6,
8,
7,
1,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.136125564575195,
0,
0
],
[
0,
4.739686489105225,
0
],
[
0,
0,
2.9243860244750977
]
]
] | [
{
"SMILES": "C#C[C@@H]1NC(=O)[C@H]1C",
"geom_id": 121531723,
"energy": -23.32754667,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.7658119201660156,
-0.133604496717453,
0.01903255097568035
],
[
-1.4236876964569092,
0.38257837295532227,
-0.4265429377555847
],
[
-0.32156699895858765,
0.6799330115318298,
0.511724591255188
],
[
0.8661315441131592,
... | [
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.212950706481934,
0,
0
],
[
0,
3.4453811645507812,
0
],
[
0,
0,
3.5756053924560547
]
]
] | [
{
"SMILES": "C[C@H]1[C]2C[CH][C]3[CH]N1[C@@H]32",
"geom_id": 120581466,
"energy": -24.42702006,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.89196
}
] |
[
[
[
-2.876319408416748,
-0.2800936996936798,
-0.2708132565021515
],
[
-1.4937059879302979,
-0.2552946209907532,
0.12010691314935684
],
[
-0.6636225581169128,
-1.2862989902496338,
-0.11903796344995499
],
[
0.6881256699562073,
... | [
[
6,
7,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.331944465637207,
0,
0
],
[
0,
4.876051902770996,
0
],
[
0,
0,
2.796663999557495
]
]
] | [
{
"SMILES": "CN1[CH][CH]C(=O)C=CC1",
"geom_id": 120537496,
"energy": -26.51656434,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.421780824661255,
-0.5230851173400879,
0.11853479593992233
],
[
-1.0557905435562134,
-0.2090318351984024,
0.7065363526344299
],
[
0.008982543833553791,
-1.3010367155075073,
0.6553897261619568
],
[
0.3885399401187897,
... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.96567440032959,
0,
0
],
[
0,
4.999502182006836,
0
],
[
0,
0,
3.888866901397705
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2C[C@@]2(C)C1(C)C",
"geom_id": 123207042,
"energy": -27.40491861,
"charge": 0,
"totalconfs": 79,
"uniqueconfs": 1,
"degeneracy": 79,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.0099997520446777,
-1.3838368654251099,
-0.15724444389343262
],
[
-1.1799874305725098,
-0.3321806788444519,
-0.5621472597122192
],
[
-1.6590690612792969,
0.9678813815116882,
-0.09559064358472824
],
[
-2.0779929161071777,
... | [
[
8,
6,
6,
6,
1,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.698797225952148,
0,
0
],
[
0,
4.756534576416016,
0
],
[
0,
0,
3.2014689445495605
]
]
] | [
{
"SMILES": "C#C[C@H](O)C(=O)C1CC1",
"geom_id": 120921969,
"energy": -27.08412893,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 8,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.82383
}
] |
[
[
[
-2.4657645225524902,
-0.9899678826332092,
-0.412563681602478
],
[
-1.3922114372253418,
-0.46137627959251404,
-0.055059198290109634
],
[
-0.24810615181922913,
-1.1116443872451782,
0.2768920063972473
],
[
0.7580556273460388,
... | [
[
7,
6,
8,
6,
6,
6,
1,
6,
6,
1,
8,
1,
1,
1
]
] | [
[
[
6.340470790863037,
0,
0
],
[
0,
3.979814291000366,
0
],
[
0,
0,
3.0050883293151855
]
]
] | [
{
"SMILES": "C#C[C@@H]1O[C]([NH])[C@@H]2O[C@H]12",
"geom_id": 120570132,
"energy": -26.3358396,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.6913983821868896,
-1.0902948379516602,
0.36871951818466187
],
[
-2.8677546977996826,
-2.0929179191589355,
0.7493523955345154
],
[
-3.385161876678467,
-0.9048737287521362,
-0.44816508889198303
],
[
-2.8981685638427734,
... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
6,
1,
1,
6,
6,
7,
7,
1,
1,
1,
1
]
] | [
[
[
5.621127605438232,
0,
0
],
[
0,
4.651909828186035,
0
],
[
0,
0,
3.317631483078003
]
]
] | [
{
"SMILES": "CC[C@H]1[C@H]2C[C@@H](C#N)N12",
"geom_id": 119891133,
"energy": -25.84455144,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.54208
}
] |
[
[
[
0.09425762295722961,
1.9917001724243164,
0.04896502569317818
],
[
0.48505157232284546,
0.6725413203239441,
-0.0023455654736608267
],
[
1.4813752174377441,
0.12456615269184113,
1.0412784814834595
],
[
2.3688981533050537,
... | [
[
8,
6,
6,
1,
1,
6,
6,
6,
6,
7,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.525897026062012,
0,
0
],
[
0,
4.770881652832031,
0
],
[
0,
0,
4.057931423187256
]
]
] | [
{
"SMILES": "N#CC1=C[C@H]2C[C@]1(O)C2",
"geom_id": 120480836,
"energy": -25.44501441,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.89684
}
] |
[
[
[
-2.6509838104248047,
-0.915677011013031,
-0.11575626581907272
],
[
-1.202494740486145,
-0.5201312303543091,
-0.03581724688410759
],
[
-0.8199338316917419,
0.7521114349365234,
0.03930562734603882
],
[
-1.808868646621704,
... | [
[
6,
6,
6,
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.243712425231934,
0,
0
],
[
0,
5.261862754821777,
0
],
[
0,
0,
2.8902268409729004
]
]
] | [
{
"SMILES": "CC1=C(C)C[C@@H](O)CC1",
"geom_id": 123060094,
"energy": -28.33374667,
"charge": 0,
"totalconfs": 118,
"uniqueconfs": 19,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.41875
}
] |
[
[
[
2.3793954849243164,
0.17301684617996216,
-0.14674051105976105
],
[
1.377801775932312,
1.2121164798736572,
-0.2402329444885254
],
[
0.2549225091934204,
0.738835871219635,
0.09576191753149033
],
[
-0.8811463713645935,
1.... | [
[
6,
7,
6,
8,
6,
6,
1,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.87532901763916,
0,
0
],
[
0,
3.2978837490081787,
0
],
[
0,
0,
3.229635715484619
]
]
] | [
{
"SMILES": "C1C[C@@H]2OCCO[C]2[N]1",
"geom_id": 120218443,
"energy": -28.48987675,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.90198
}
] |
[
[
[
-1.9646490812301636,
-0.9604220390319824,
1.126484990119934
],
[
-1.8972713947296143,
-0.950288712978363,
-0.27749893069267273
],
[
-2.9313292503356934,
-0.9079400300979614,
-0.6254470348358154
],
[
-1.1381902694702148,
... | [
[
8,
6,
1,
6,
6,
6,
6,
1,
1,
8,
6,
1,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
5.86095666885376,
0,
0
],
[
0,
3.3185219764709473,
0
],
[
0,
0,
3.8091259002685547
]
]
] | [
{
"SMILES": "OC[C@@H](O)C1=CCOC1",
"geom_id": 121260493,
"energy": -30.10742939,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 70,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.17899
}
] |
[
[
[
-2.695887327194214,
-0.2547840178012848,
-0.000012660500033234712
],
[
-1.568828821182251,
0.5813764333724976,
0.000005447700004879152
],
[
-0.35708457231521606,
-0.06708283722400665,
0.000024096199922496453
],
[
-0.05191098... | [
[
6,
8,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.5006256103515625,
0,
0
],
[
0,
4.757863998413086,
0
],
[
0,
0,
1.7831969261169434
]
]
] | [
{
"SMILES": "COc1c[nH]cc1O",
"geom_id": 120398734,
"energy": -25.31437843,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.98186
}
] |
[
[
[
-2.808422565460205,
-0.7802729606628418,
-0.12452667206525803
],
[
-1.4329050779342651,
-1.3574485778808594,
0.19906724989414215
],
[
-1.2531940937042236,
-1.337032437324524,
1.279826283454895
],
[
-1.3893041610717773,
... | [
[
6,
6,
1,
1,
8,
6,
6,
6,
1,
1,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.041330814361572,
0,
0
],
[
0,
4.61409854888916,
0
],
[
0,
0,
4.208481788635254
]
]
] | [
{
"SMILES": "CCO[C@@]1(CO)C[C@H]1C",
"geom_id": 120744540,
"energy": -30.23097405,
"charge": 0,
"totalconfs": 331,
"uniqueconfs": 71,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.14641
}
] |
[
[
[
-2.288875102996826,
-0.975894570350647,
0.000020469100491027348
],
[
-1.0950250625610352,
-0.37414541840553284,
-0.000008613200407125987
],
[
0.07128599286079407,
-1.0474753379821777,
0.000007712100341450423
],
[
1.345819711... | [
[
8,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1
]
] | [
[
[
5.42356014251709,
0,
0
],
[
0,
4.864300727844238,
0
],
[
0,
0,
0.00018037590780295432
]
]
] | [
{
"SMILES": "O=c1ccoc(O)c1",
"geom_id": 120937657,
"energy": -24.9191697,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.97505
}
] |
[
[
[
-2.2181317806243896,
-1.3804609775543213,
0.19916518032550812
],
[
-1.3338954448699951,
-0.34884876012802124,
-0.279881089925766
],
[
0.023557431995868683,
-0.4380608797073364,
-0.0966993197798729
],
[
0.6338449120521545,
... | [
[
6,
7,
6,
6,
8,
7,
7,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.29806661605835,
0,
0
],
[
0,
4.921252250671387,
0
],
[
0,
0,
2.221522331237793
]
]
] | [
{
"SMILES": "CN1CCc2onnc21",
"geom_id": 121422697,
"energy": -27.05047262,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 1,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.681347370147705,
-0.7807071805000305,
-0.09669272601604462
],
[
-1.508298397064209,
-0.02196875959634781,
-0.0013613856863230467
],
[
-1.388823390007019,
1.351688265800476,
0.006228443700820208
],
[
-0.07528819143772125,
... | [
[
7,
6,
6,
7,
6,
6,
7,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.281702041625977,
0,
0
],
[
0,
5.148623943328857,
0
],
[
0,
0,
0.837861180305481
]
]
] | [
{
"SMILES": "Nc1c[nH]c(C=O)c1N",
"geom_id": 120476753,
"energy": -27.08486366,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 2,
"degeneracy": 8,
"relativeenergy": 0,
"boltzmannweight": 0.87423
}
] |
[
[
[
-2.080076217651367,
-1.3129323720932007,
0.5065171718597412
],
[
-1.7539055347442627,
-1.1281540393829346,
1.3958885669708252
],
[
-1.3830434083938599,
-0.5155032277107239,
-0.41634076833724976
],
[
0.10328347235918045,
... | [
[
8,
1,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.028557300567627,
0,
0
],
[
0,
4.040711879730225,
0
],
[
0,
0,
2.7924399375915527
]
]
] | [
{
"SMILES": "O[C@H]1COc2cocc21",
"geom_id": 120284561,
"energy": -28.08238881,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.8959
}
] |
[
[
[
-2.0045924186706543,
-1.3673456907272339,
0.20096321403980255
],
[
-1.0607951879501343,
-1.3746685981750488,
-0.026717534288764
],
[
-2.603482484817505,
-0.22728952765464783,
-0.34474632143974304
],
[
-2.1421971321105957,
... | [
[
8,
1,
6,
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.963109970092773,
0,
0
],
[
0,
4.028664588928223,
0
],
[
0,
0,
2.841456890106201
]
]
] | [
{
"SMILES": "O=CNCC#CCCO",
"geom_id": 120343253,
"energy": -28.42121131,
"charge": 0,
"totalconfs": 98,
"uniqueconfs": 89,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.15352
}
] |
[
[
[
0.21630054712295532,
1.3553820848464966,
1.2664783000946045
],
[
0.2592657804489136,
1.8020761013031006,
-0.06721071898937225
],
[
0.10648815333843231,
0.6505830883979797,
-1.0612881183624268
],
[
0.17396514117717743,
... | [
[
8,
6,
6,
1,
6,
8,
1,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.8081865310668945,
0,
0
],
[
0,
4.538852214813232,
0
],
[
0,
0,
3.527980327606201
]
]
] | [
{
"SMILES": "O=C1[C@@H](O)[C@@H](CO)[C@H]1O",
"geom_id": 116541178,
"energy": -31.00461585,
"charge": 0,
"totalconfs": 15,
"uniqueconfs": 8,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.81427
}
] |
[
[
[
-4.244065761566162,
-0.28073182702064514,
0.0000911902025109157
],
[
-2.8106632232666016,
-0.10707902163267136,
-0.000021126299543539062
],
[
-1.6174920797348022,
0.056002240628004074,
-0.00007810180250089616
],
[
-0.2232003... | [
[
6,
6,
6,
6,
6,
7,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
7.860509872436523,
0,
0
],
[
0,
3.9542315006256104,
0
],
[
0,
0,
1.7728800773620605
]
]
] | [
{
"SMILES": "CC#CC1=CNC(=O)C1",
"geom_id": 120695118,
"energy": -25.49346179,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.061051607131958,
0.5129290819168091,
0.48053523898124695
],
[
1.187605619430542,
-0.4484391510486603,
-0.30823764204978943
],
[
0.17212390899658203,
-1.2865955829620361,
0.45533305406570435
],
[
-1.0557754039764404,
... | [
[
6,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.582406044006348,
0,
0
],
[
0,
4.361856460571289,
0
],
[
0,
0,
3.703725814819336
]
]
] | [
{
"SMILES": "C[C@@H]1[C@@H]2CO[C@H]3[C@@H]2[C@@H]13",
"geom_id": 122522509,
"energy": -24.11302944,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-4.580565452575684,
-0.02031083032488823,
-0.31217795610427856
],
[
-3.2635974884033203,
0.48385167121887207,
0.2650110721588135
],
[
-2.0792956352233887,
-0.3624056577682495,
-0.19570329785346985
],
[
-0.756538987159729,
... | [
[
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,
1,
1
]
] | [
[
[
9.800691604614258,
0,
0
],
[
0,
3.7311623096466064,
0
],
[
0,
0,
2.9591786861419678
]
]
] | [
{
"SMILES": "CCCCCC1CCC1",
"geom_id": 120439450,
"energy": -28.44963956,
"charge": 0,
"totalconfs": 234,
"uniqueconfs": 96,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.21647
}
] |
[
[
[
-1.5684340000152588,
-1.275080919265747,
1.1936919689178467
],
[
-1.70382559299469,
-0.8313954472541809,
-0.2443779855966568
],
[
-1.524937391281128,
0.6047527194023132,
-0.6473085880279541
],
[
-0.49862000346183777,
-... | [
[
6,
6,
6,
6,
6,
7,
8,
1,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.067256450653076,
0,
0
],
[
0,
3.875608205795288,
0
],
[
0,
0,
3.9377365112304688
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2OCC(=NO)[C@@H]12",
"geom_id": 121675681,
"energy": -28.41549844,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.6399712562561035,
-0.1278473436832428,
-0.00003333100175950676
],
[
-1.2320529222488403,
0.3381730020046234,
0.00002823919930960983
],
[
-0.7124050855636597,
1.5603034496307373,
0.000024429100449196994
],
[
-1.19207084178... | [
[
6,
6,
6,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.375884056091309,
0,
0
],
[
0,
5.132753372192383,
0
],
[
0,
0,
4.043176174163818
]
]
] | [
{
"SMILES": "CC1=C[C@H]2[C@@H]3C[C@H]2[C@]13C",
"geom_id": 120896646,
"energy": -25.30778318,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.4442005157470703,
-1.1060494184494019,
0.0017269111704081297
],
[
-1.0761785507202148,
-0.6719267964363098,
-0.0013313326053321362
],
[
-0.6542209386825562,
0.6180158257484436,
0.0006271785241551697
],
[
0.717605829238891... | [
[
6,
7,
6,
6,
6,
6,
1,
6,
1,
1,
1,
6,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.181899547576904,
0,
0
],
[
0,
5.317137718200684,
0
],
[
0,
0,
1.8688335418701172
]
]
] | [
{
"SMILES": "Cc1cn(C)c(O)c1C",
"geom_id": 119968705,
"energy": -27.59787717,
"charge": 0,
"totalconfs": 61,
"uniqueconfs": 4,
"degeneracy": 33,
"relativeenergy": 0,
"boltzmannweight": 0.89329
}
] |
[
[
[
-2.2688543796539307,
-1.0069669485092163,
0.2837281823158264
],
[
-2.453641414642334,
-1.8066956996917725,
-0.42849984765052795
],
[
-1.7989121675491333,
-1.4076541662216187,
1.1767605543136597
],
[
-3.2179102897644043,
... | [
[
6,
1,
1,
1,
6,
1,
8,
6,
1,
6,
1,
6,
1,
6,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.090134620666504,
0,
0
],
[
0,
4.884020805358887,
0
],
[
0,
0,
3.6917102336883545
]
]
] | [
{
"SMILES": "C[C@H]1OC[C@H]2CCC[C@H]21",
"geom_id": 121478149,
"energy": -28.36143366,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.49302
}
] |
[
[
[
3.579770088195801,
0.41597920656204224,
0.2525719106197357
],
[
2.182786226272583,
0.07750093191862106,
0.0960685983300209
],
[
1.029036283493042,
-0.21917614340782166,
-0.04220452532172203
],
[
-0.3737371563911438,
-0... | [
[
6,
6,
6,
6,
6,
1,
1,
1,
6,
8,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
7.149943828582764,
0,
0
],
[
0,
3.974726676940918,
0
],
[
0,
0,
4.377474784851074
]
]
] | [
{
"SMILES": "CC#C[C@@]1(C)CCC1=O",
"geom_id": 122514361,
"energy": -26.21475594,
"charge": 0,
"totalconfs": 16,
"uniqueconfs": 1,
"degeneracy": 16,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.6027536392211914,
-2.145045518875122,
0.48236632347106934
],
[
-1.3666552305221558,
-1.1775460243225098,
-0.08152493089437485
],
[
-1.1372840404510498,
0.08968870341777802,
-0.7299003601074219
],
[
-1.8543808460235596,
... | [
[
7,
6,
6,
7,
1,
6,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.223999500274658,
0,
0
],
[
0,
4.919491767883301,
0
],
[
0,
0,
3.4040188789367676
]
]
] | [
{
"SMILES": "N#C[C@H]1NC[C@H]1[C@H]1CO1",
"geom_id": 120362842,
"energy": -26.74201131,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 6,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.75642
}
] |
[
[
[
0.3991681635379791,
1.4103678464889526,
-1.2619354724884033
],
[
0.12734882533550262,
0.5465646386146545,
-0.040425803512334824
],
[
-0.2948814332485199,
-0.9185380339622498,
-0.21611812710762024
],
[
0.3172672688961029,
... | [
[
6,
6,
6,
8,
6,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.8008575439453125,
0,
0
],
[
0,
4.347618103027344,
0
],
[
0,
0,
3.850038528442383
]
]
] | [
{
"SMILES": "C[C@]1(CO)C(=O)[C@@H]2C[C@@H]21",
"geom_id": 116722285,
"energy": -28.16482563,
"charge": 0,
"totalconfs": 28,
"uniqueconfs": 10,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.8282
}
] |
[
[
[
-0.07035372406244278,
-2.0921778678894043,
0.18368704617023468
],
[
-1.0650532245635986,
-1.0944418907165527,
-0.37683814764022827
],
[
-1.7209560871124268,
-1.6012123823165894,
-1.0885741710662842
],
[
-1.8541730642318726,
... | [
[
6,
6,
1,
6,
7,
6,
1,
1,
6,
6,
7,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.734609127044678,
0,
0
],
[
0,
5.6159796714782715,
0
],
[
0,
0,
3.7089147567749023
]
]
] | [
{
"SMILES": "C[C@H]1CN2C[C@@H](C#N)[C@@H]12",
"geom_id": 119790666,
"energy": -25.85495092,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1725070476531982,
0.9939562678337097,
-0.010659092105925083
],
[
1.5605963468551636,
-0.2574232220649719,
-0.5093168616294861
],
[
2.698577880859375,
-0.29347488284111023,
0.3812258541584015
],
[
3.5751454830169678,
... | [
[
6,
6,
7,
1,
6,
6,
1,
6,
6,
6,
1,
7,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.7972517013549805,
0,
0
],
[
0,
3.535658121109009,
0
],
[
0,
0,
3.502127170562744
]
]
] | [
{
"SMILES": "C1N[C@H]1[C@H]1[C@H]2[C@@H]3C[C@H]2N31",
"geom_id": 122617258,
"energy": -25.78692084,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.34866
}
] |
[
[
[
-1.445267915725708,
-1.6675608158111572,
0.16460348665714264
],
[
-1.056281566619873,
-0.20549342036247253,
0.007601410150527954
],
[
-2.1699628829956055,
0.49175363779067993,
-0.4809204041957855
],
[
-1.886009693145752,
... | [
[
6,
6,
8,
1,
6,
7,
1,
6,
6,
8,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.655947685241699,
0,
0
],
[
0,
3.96121883392334,
0
],
[
0,
0,
4.076346397399902
]
]
] | [
{
"SMILES": "C[C@@]1(O)C[C@@H]2N[C@H]1C2=O",
"geom_id": 121305645,
"energy": -28.45014945,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.78868
}
] |
[
[
[
-0.43547502160072327,
-1.193332552909851,
1.3609954118728638
],
[
-0.7982128858566284,
-0.5366880297660828,
0.040397144854068756
],
[
-1.789515495300293,
-1.368283987045288,
-0.7568175792694092
],
[
-1.3545058965682983,
... | [
[
6,
6,
6,
1,
1,
1,
6,
6,
1,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.500565528869629,
0,
0
],
[
0,
4.550710678100586,
0
],
[
0,
0,
3.812087297439575
]
]
] | [
{
"SMILES": "C#C[C@@H]1[C@@H]2O[C@@H]2C1(C)C",
"geom_id": 122690609,
"energy": -26.18216485,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.1463444232940674,
-0.06566599011421204,
0.33058324456214905
],
[
-3.440463066101074,
0.5711193680763245,
-0.5059633255004883
],
[
-3.8681321144104004,
-0.8645261526107788,
0.4776054620742798
],
[
-3.065551280975342,
... | [
[
6,
1,
1,
1,
8,
6,
8,
6,
1,
6,
6,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.374808311462402,
0,
0
],
[
0,
3.1909096240997314,
0
],
[
0,
0,
3.9444706439971924
]
]
] | [
{
"SMILES": "COC(=O)[C@H]1CN2C[C@@H]12",
"geom_id": 122984145,
"energy": -28.44949425,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 6,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.75075
}
] |
[
[
[
-1.8773610591888428,
-1.5043469667434692,
-0.0000011240999810979702
],
[
-0.7457197904586792,
-0.6249018311500549,
-0.000020035700799780898
],
[
-0.7840881943702698,
0.7360267639160156,
0.00002143729943782091
],
[
-1.7446860... | [
[
6,
7,
6,
8,
7,
6,
7,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.709226131439209,
0,
0
],
[
0,
4.174388885498047,
0
],
[
0,
0,
1.778183937072754
]
]
] | [
{
"SMILES": "Cn1nc(O)[nH]c1=O",
"geom_id": 120585044,
"energy": -25.91192259,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.702460527420044,
-1.1592235565185547,
0.09211085736751556
],
[
-3.135599374771118,
-0.22544141113758087,
0.43910086154937744
],
[
-3.0995447635650635,
-1.9778567552566528,
0.6863710284233093
],
[
-1.185334324836731,
... | [
[
6,
1,
1,
6,
1,
1,
6,
7,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.009945869445801,
0,
0
],
[
0,
5.028820037841797,
0
],
[
0,
0,
2.9598212242126465
]
]
] | [
{
"SMILES": "CC[C@H]1N=CO[C@H]1C=O",
"geom_id": 122951752,
"energy": -28.46728054,
"charge": 0,
"totalconfs": 18,
"uniqueconfs": 6,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.41477
}
] |
[
[
[
-2.879621982574463,
-0.08584187924861908,
-0.00005122720176586881
],
[
-1.734972596168518,
-0.056625161319971085,
0.00009239139762939885
],
[
-0.3125889003276825,
-0.009034729562699795,
-0.000020770299670402892
],
[
0.490509... | [
[
7,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.5454816818237305,
0,
0
],
[
0,
4.1166090965271,
0
],
[
0,
0,
4.046963691711426
]
]
] | [
{
"SMILES": "N#C[C@]12C=C[C@H](C1)C2",
"geom_id": 120890776,
"energy": -21.37369942,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.219970226287842,
-0.013483904302120209,
0.4173854887485504
],
[
-2.217709541320801,
-0.41217201948165894,
1.4270484447479248
],
[
-3.194573163986206,
0.4197865128517151,
0.20609135925769806
],
[
-1.0399378538131714,
... | [
[
6,
1,
1,
6,
6,
6,
1,
1,
6,
6,
6,
6,
1,
7,
1,
1,
1,
1
]
] | [
[
[
6.220856666564941,
0,
0
],
[
0,
3.8483519554138184,
0
],
[
0,
0,
3.365859031677246
]
]
] | [
{
"SMILES": "C1=C[C@H]2N3[C@@H]1[C@@]21CC[C@@H]31",
"geom_id": 116400342,
"energy": -24.45317069,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 1,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.7116968631744385,
-0.46028321981430054,
-0.03002452850341797
],
[
-2.401406764984131,
-1.0497543811798096,
-0.7307207584381104
],
[
-1.8767104148864746,
0.6679019927978516,
-0.03136422857642174
],
[
-0.4109034836292267,
... | [
[
8,
1,
6,
6,
6,
6,
7,
6,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.044071197509766,
0,
0
],
[
0,
3.531092643737793,
0
],
[
0,
0,
3.534679412841797
]
]
] | [
{
"SMILES": "OC[C]1C[C@H]2[C@H]3[C]1CN23",
"geom_id": 122947074,
"energy": -26.42140766,
"charge": 0,
"totalconfs": 8,
"uniqueconfs": 7,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.61341
}
] |
[
[
[
-1.6872100830078125,
-1.5658035278320312,
0.12732581794261932
],
[
-0.6703181266784668,
-0.4627610743045807,
-0.02837393246591091
],
[
-0.18804264068603516,
0.04556968808174133,
1.1951403617858887
],
[
0.621359646320343,
... | [
[
6,
6,
8,
6,
1,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
5.136448860168457,
0,
0
],
[
0,
4.919703006744385,
0
],
[
0,
0,
3.24434232711792
]
]
] | [
{
"SMILES": "C[C@@]12OC[C@@H](O1)[C@H]1C[C@H]12",
"geom_id": 120536677,
"energy": -28.20768385,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.761504650115967,
-0.0230934489518404,
-0.48360922932624817
],
[
-2.662358045578003,
1.0628997087478638,
-0.5637670755386353
],
[
-3.3554975986480713,
-0.26321542263031006,
0.40561383962631226
],
[
-1.4948798418045044,
... | [
[
6,
1,
1,
8,
6,
6,
6,
8,
6,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.001670837402344,
0,
0
],
[
0,
4.0216217041015625,
0
],
[
0,
0,
3.003728151321411
]
]
] | [
{
"SMILES": "CO[C@H]1CC(=O)CO1",
"geom_id": 122258206,
"energy": -26.97453137,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.96922
}
] |
[
[
[
-1.539135217666626,
-1.0163177251815796,
1.2347348928451538
],
[
-2.5815494060516357,
-1.2110775709152222,
0.9898918271064758
],
[
-1.5158820152282715,
-0.3838118314743042,
2.1151936054229736
],
[
-1.0572482347488403,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
8,
1,
6,
1,
1,
7,
6,
1,
1
]
] | [
[
[
5.204437255859375,
0,
0
],
[
0,
4.91966438293457,
0
],
[
0,
0,
4.19362735748291
]
]
] | [
{
"SMILES": "CC1(C)N2CC1(C=O)C2",
"geom_id": 122505626,
"energy": -27.47926779,
"charge": 0,
"totalconfs": 58,
"uniqueconfs": 6,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.46245
}
] |
[
[
[
2.5745179653167725,
1.0419825315475464,
-0.24823614954948425
],
[
2.162515878677368,
1.3008946180343628,
-1.080344319343567
],
[
2.1424808502197266,
-0.2595750093460083,
0.07370854914188385
],
[
0.6375342607498169,
-0.... | [
[
8,
1,
6,
6,
6,
6,
6,
6,
8,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.062234878540039,
0,
0
],
[
0,
4.517971038818359,
0
],
[
0,
0,
4.140640735626221
]
]
] | [
{
"SMILES": "OC[C@]12C[C@@H]3[C@H]1[C@]3(O)C2",
"geom_id": 120501028,
"energy": -28.14594679,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 24,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.20042
}
] |
[
[
[
3.276078224182129,
0.6169543266296387,
0.27547234296798706
],
[
2.2066266536712646,
0.266023725271225,
0.0642765685915947
],
[
0.8722339272499084,
-0.11377134919166565,
-0.19813556969165802
],
[
-0.1652372032403946,
-0... | [
[
7,
6,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
8
]
] | [
[
[
6.3181633949279785,
0,
0
],
[
0,
3.357438087463379,
0
],
[
0,
0,
3.7517142295837402
]
]
] | [
{
"SMILES": "N#C[C@]12CC3(CC3)[C@H]1O2",
"geom_id": 121509542,
"energy": -25.43045934,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.9756147861480713,
-0.6366341710090637,
0.24498139321804047
],
[
-3.8690812587738037,
-0.20126131176948547,
0.6846480369567871
],
[
-3.13031005859375,
-0.7531909942626953,
-0.8252405524253845
],
[
-1.7706810235977173,
... | [
[
6,
1,
1,
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.62553071975708,
0,
0
],
[
0,
4.013263702392578,
0
],
[
0,
0,
3.533158779144287
]
]
] | [
{
"SMILES": "CCN1C[C@]1(C)C#N",
"geom_id": 120186827,
"energy": -23.7283867,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 3,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.56519
}
] |
[
[
[
2.641399621963501,
0.06143537908792496,
0.4981829524040222
],
[
1.474948525428772,
-0.23086483776569366,
-0.4357343316078186
],
[
0.5635020136833191,
-1.3193228244781494,
0.1059270054101944
],
[
-0.6947104334831238,
-1... | [
[
6,
6,
6,
6,
6,
1,
1,
6,
1,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.175562858581543,
0,
0
],
[
0,
4.453195571899414,
0
],
[
0,
0,
3.706113338470459
]
]
] | [
{
"SMILES": "C[C@H]1[CH][C]2C[C@H]3C[C@@H]1[C@@H]23",
"geom_id": 119745492,
"energy": -25.31314564,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.4721150398254395,
-0.27968108654022217,
-0.08121869713068008
],
[
-2.9057228565216064,
0.5777628421783447,
-0.15005332231521606
],
[
-1.0888817310333252,
-0.08824998140335083,
-0.006075363606214523
],
[
-0.424356281757354... | [
[
8,
1,
6,
6,
6,
6,
1,
8,
6,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.772665977478027,
0,
0
],
[
0,
5.0280680656433105,
0
],
[
0,
0,
3.8771660327911377
]
]
] | [
{
"SMILES": "O[C@]12C=CCO[C@H](C1)C2",
"geom_id": 120992449,
"energy": -28.17665077,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.49761
}
] |
[
[
[
1.7322744131088257,
1.7001416683197021,
0.030664263293147087
],
[
1.0306307077407837,
2.528090238571167,
0.08347837626934052
],
[
2.5840063095092773,
2.004070520401001,
-0.5716820955276489
],
[
2.0795116424560547,
1.46... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1
]
] | [
[
[
6.318301200866699,
0,
0
],
[
0,
4.464291572570801,
0
],
[
0,
0,
2.948276996612549
]
]
] | [
{
"SMILES": "C[C@@H](CO)N1CC(=O)C1",
"geom_id": 123209543,
"energy": -29.47532082,
"charge": 0,
"totalconfs": 147,
"uniqueconfs": 27,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.37901
}
] |
[
[
[
-2.131967544555664,
-0.14945882558822632,
-0.3016487658023834
],
[
-0.7704609036445618,
-0.0813126340508461,
-0.01713736541569233
],
[
-0.1661766916513443,
-1.4691944122314453,
0.1882646679878235
],
[
-0.5392022728919983,
... | [
[
8,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.882030487060547,
0,
0
],
[
0,
4.412121772766113,
0
],
[
0,
0,
4.050230503082275
]
]
] | [
{
"SMILES": "O[C@]12CC[C@@H]3[C@H](C1)[C@@H]32",
"geom_id": 120056833,
"energy": -24.12056568,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.47711
}
] |
[
[
[
-2.6296846866607666,
-0.9742090702056885,
0.04724910482764244
],
[
-1.5296107530593872,
-0.39647382497787476,
-0.06121748685836792
],
[
-0.334105908870697,
-0.8970932364463806,
0.3682871460914612
],
[
0.6775206327438354,
... | [
[
7,
6,
8,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.640249252319336,
0,
0
],
[
0,
3.765618324279785,
0
],
[
0,
0,
3.510807752609253
]
]
] | [
{
"SMILES": "N#C[C@@]12C[C@@H]1C[C]([NH])O2",
"geom_id": 120232495,
"energy": -25.75072519,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-0.2171921283006668,
-1.7069520950317383,
0.0005122139118611813
],
[
0.19556963443756104,
-2.1451680660247803,
-0.8168818354606628
],
[
0.19894063472747803,
-2.1452505588531494,
0.816149115562439
],
[
0.07202988117933273,
... | [
[
7,
1,
1,
6,
6,
8,
8,
1,
6,
6,
1,
6,
1,
1,
6,
1,
1,
1
]
] | [
[
[
5.691686630249023,
0,
0
],
[
0,
3.6740050315856934,
0
],
[
0,
0,
2.8881635665893555
]
]
] | [
{
"SMILES": "N[C@@]1(C(=O)O)[C@H]2CC[C@H]21",
"geom_id": 120959026,
"energy": -28.45191421,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 3,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.66729
}
] |
[
[
[
-2.802428722381592,
-0.0055174147710204124,
0.05949699133634567
],
[
-1.417657732963562,
-0.003254516515880823,
-0.011498423293232918
],
[
-0.7030636668205261,
-1.1986547708511353,
-0.00975759420543909
],
[
0.678985953330993... | [
[
7,
6,
6,
6,
6,
6,
6,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.350168228149414,
0,
0
],
[
0,
4.270659446716309,
0
],
[
0,
0,
0.3164820075035095
]
]
] | [
{
"SMILES": "Nc1ccc(O)cc1",
"geom_id": 121791009,
"energy": -23.38904996,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 1,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.2256227731704712,
-0.13616065680980682,
-1.458773136138916
],
[
-1.1678529977798462,
-0.7597805857658386,
-2.188753366470337
],
[
-1.8548274040222168,
-0.7526633143424988,
-0.34894701838493347
],
[
-2.9364726543426514,
... | [
[
8,
1,
6,
1,
6,
6,
1,
6,
8,
1,
6,
8,
8,
1,
1,
1,
1
]
] | [
[
[
4.95985746383667,
0,
0
],
[
0,
3.6777610778808594,
0
],
[
0,
0,
4.593047618865967
]
]
] | [
{
"SMILES": "O=C1O[C@H](CCO)[C@@H]1O",
"geom_id": 120005810,
"energy": -31.02832144,
"charge": 0,
"totalconfs": 61,
"uniqueconfs": 60,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.50268
}
] |
[
[
[
-0.11969171464443207,
-2.1522862911224365,
0.00008374400204047561
],
[
-0.47411081194877625,
-1.0135858058929443,
-0.00006341149855870754
],
[
-1.8855546712875366,
-0.44031214714050293,
-0.00024524389300495386
],
[
-1.524321... | [
[
8,
6,
6,
6,
1,
6,
1,
1,
6,
6,
7,
6,
1,
1,
1,
1
]
] | [
[
[
5.369187831878662,
0,
0
],
[
0,
4.2324700355529785,
0
],
[
0,
0,
4.038420677185059
]
]
] | [
{
"SMILES": "N#C[C@]12C[C@H](CC1=O)C2",
"geom_id": 121115570,
"energy": -25.48005498,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.6854310035705566,
-0.31877803802490234,
1.4997143745422363
],
[
-1.830718994140625,
-0.041955333203077316,
0.028271330520510674
],
[
-1.0419549942016602,
0.9817900061607361,
-0.7017871141433716
],
[
-0.7952002286911011,
... | [
[
6,
6,
6,
7,
6,
8,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.771991729736328,
0,
0
],
[
0,
4.416252136230469,
0
],
[
0,
0,
3.5855464935302734
]
]
] | [
{
"SMILES": "C[C@H]1[C@H]2C[C@@H](C)C(=O)N12",
"geom_id": 120970240,
"energy": -27.58152315,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.4678739309310913,
-1.635001301765442,
-0.00010315210238331929
],
[
-0.3370462954044342,
-0.6714370846748352,
0.00019420910393819213
],
[
-0.2938421964645386,
0.6998516917228699,
0.000060789800045313314
],
[
1.005307674407... | [
[
6,
6,
6,
7,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.217004299163818,
0,
0
],
[
0,
4.956972122192383,
0
],
[
0,
0,
1.7667746543884277
]
]
] | [
{
"SMILES": "Cc1nc[nH]c1C",
"geom_id": 119796334,
"energy": -20.63987127,
"charge": 0,
"totalconfs": 14,
"uniqueconfs": 3,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.74946
}
] |
[
[
[
2.8290770053863525,
0.2407984882593155,
0.00003236810152884573
],
[
1.3403035402297974,
0.05500548332929611,
0.0000031941999623086303
],
[
0.4948972165584564,
-0.6787728667259216,
-1.060607671737671
],
[
0.4235020577907562,
... | [
[
6,
6,
6,
1,
1,
6,
6,
8,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.1525983810424805,
0,
0
],
[
0,
3.5228776931762695,
0
],
[
0,
0,
4.08639669418335
]
]
] | [
{
"SMILES": "C[C@]12C[C@](C=O)(C1)C2",
"geom_id": 122018756,
"energy": -24.07486335,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 2,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.87158
}
] |
[
[
[
-3.2811288833618164,
-0.560945451259613,
-0.24249330163002014
],
[
-2.360903263092041,
0.10191182047128677,
0.1384584903717041
],
[
-1.2233238220214844,
0.8839705586433411,
0.5777791142463684
],
[
-0.05344301089644432,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.929006576538086,
0,
0
],
[
0,
4.2645344734191895,
0
],
[
0,
0,
3.1319572925567627
]
]
] | [
{
"SMILES": "C#CC[C@@H]1[C@@H]2C[C@@H]3[C@H]1N23",
"geom_id": 121616371,
"energy": -24.50030877,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 3,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.41864
}
] |
[
[
[
-2.3990511894226074,
-0.24383309483528137,
-0.48314714431762695
],
[
-1.1362500190734863,
0.4009324908256531,
-0.166385680437088
],
[
-0.4633326828479767,
-0.28753557801246643,
0.8930978775024414
],
[
0.38449132442474365,
... | [
[
6,
7,
6,
6,
8,
1,
1,
6,
6,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.401454925537109,
0,
0
],
[
0,
4.603981971740723,
0
],
[
0,
0,
3.3241934776306152
]
]
] | [
{
"SMILES": "CN(C)[C@H]1[C@@H](O)[C@H]1C#N",
"geom_id": 120126521,
"energy": -27.78978712,
"charge": 0,
"totalconfs": 87,
"uniqueconfs": 5,
"degeneracy": 18,
"relativeenergy": 0,
"boltzmannweight": 0.99453
}
] |
[
[
[
-3.8242437839508057,
-0.014967206865549088,
-0.0002971256908494979
],
[
-2.381404399871826,
0.0047467476688325405,
-0.0001279010029975325
],
[
-1.1794763803482056,
0.035784270614385605,
0.0004920685896649957
],
[
0.225469723... | [
[
6,
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.5704426765441895,
0,
0
],
[
0,
4.283143997192383,
0
],
[
0,
0,
1.7707586288452148
]
]
] | [
{
"SMILES": "CC#Cc1cnoc1",
"geom_id": 122952012,
"energy": -22.27560298,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
1.5436841249465942,
0.4364091455936432,
1.5433564186096191
],
[
1.7867155075073242,
0.13642525672912598,
0.08774688839912415
],
[
1.0688608884811401,
-0.9915674924850464,
-0.6078563332557678
],
[
0.8392244577407837,
0.... | [
[
6,
6,
6,
6,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1,
1
]
] | [
[
[
5.8560991287231445,
0,
0
],
[
0,
4.549849987030029,
0
],
[
0,
0,
4.110523223876953
]
]
] | [
{
"SMILES": "C[C@@H]1O[C@H]2[C@@H]([C@@H]1C)[C@H]2C",
"geom_id": 120183680,
"energy": -28.31832217,
"charge": 0,
"totalconfs": 27,
"uniqueconfs": 1,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
0.3526400923728943,
1.642510175704956,
0.9429777264595032
],
[
-0.4706689119338989,
1.2191964387893677,
-0.09660477191209793
],
[
-0.00041323030018247664,
0.13193365931510925,
-1.0305336713790894
],
[
-1.1565431356430054,
... | [
[
8,
6,
6,
6,
8,
1,
6,
1,
1,
6,
1,
1,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.045656204223633,
0,
0
],
[
0,
4.24877405166626,
0
],
[
0,
0,
4.037928104400635
]
]
] | [
{
"SMILES": "O[C@H]1CC[C@@]2(O)[C@@H](O)[C@@H]12",
"geom_id": 120695547,
"energy": -30.12375267,
"charge": 0,
"totalconfs": 20,
"uniqueconfs": 20,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.48484
}
] |
[
[
[
-2.537705659866333,
-0.06316044181585312,
-0.7962390780448914
],
[
-2.4855616092681885,
-0.43403056263923645,
0.5888115167617798
],
[
-3.2629234790802,
-0.102510467171669,
1.1501103639602661
],
[
-1.5910555124282837,
0... | [
[
6,
7,
1,
6,
6,
7,
6,
7,
7,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.0851216316223145,
0,
0
],
[
0,
3.628981590270996,
0
],
[
0,
0,
2.6312618255615234
]
]
] | [
{
"SMILES": "c1nncc([C@H]2CN2)n1",
"geom_id": 119963942,
"energy": -25.37600866,
"charge": 0,
"totalconfs": 2,
"uniqueconfs": 2,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.98118
}
] |
[
[
[
-1.9475148916244507,
-1.2437615394592285,
-0.5765163898468018
],
[
-2.2467541694641113,
0.023232603445649147,
0.2157796025276184
],
[
-0.9872720241546631,
0.6592196226119995,
0.8045427203178406
],
[
-0.044607676565647125,
... | [
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
4.952340126037598,
0,
0
],
[
0,
4.592653751373291,
0
],
[
0,
0,
3.129838228225708
]
]
] | [
{
"SMILES": "C#C[C@@H]1O[C@@H]1CCC",
"geom_id": 119885722,
"energy": -24.05832146,
"charge": 0,
"totalconfs": 25,
"uniqueconfs": 9,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.26522
}
] |
[
[
[
-0.31436192989349365,
-2.243588447570801,
0.456073135137558
],
[
-0.44424259662628174,
-0.9884713888168335,
-0.3967965841293335
],
[
0.41376274824142456,
0.1691422462463379,
0.11439232528209686
],
[
1.8069795370101929,
... | [
[
6,
6,
6,
6,
6,
1,
6,
7,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.4524455070495605,
0,
0
],
[
0,
4.7471160888671875,
0
],
[
0,
0,
3.4990713596343994
]
]
] | [
{
"SMILES": "C#C[C@@]12CN1CC[C@@H]2C",
"geom_id": 114374816,
"energy": -25.58154823,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.5255959033966064,
-1.4638872146606445,
-0.3832348585128784
],
[
-2.4487967491149902,
-0.17482443153858185,
0.022208265960216522
],
[
-3.3910839557647705,
0.47625088691711426,
0.40633583068847656
],
[
-1.1019277572631836,
... | [
[
7,
6,
8,
6,
6,
6,
1,
1,
8,
6,
8,
1,
1,
1
]
] | [
[
[
6.662761688232422,
0,
0
],
[
0,
4.247302055358887,
0
],
[
0,
0,
2.1529314517974854
]
]
] | [
{
"SMILES": "NC(=O)C#CCOC=O",
"geom_id": 120928287,
"energy": -28.29698776,
"charge": 0,
"totalconfs": 4,
"uniqueconfs": 2,
"degeneracy": 2,
"relativeenergy": 0,
"boltzmannweight": 0.82381
}
] |
[
[
[
-1.4286836385726929,
-1.955411434173584,
-0.3031843602657318
],
[
-1.1370773315429688,
-0.5091095566749573,
-0.0788973942399025
],
[
-1.9208440780639648,
0.713437020778656,
-0.2953861653804779
],
[
-2.931020975112915,
... | [
[
6,
6,
6,
1,
8,
6,
1,
1,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.902644157409668,
0,
0
],
[
0,
4.923217296600342,
0
],
[
0,
0,
3.2644481658935547
]
]
] | [
{
"SMILES": "C[C@]12O[C@H]1C[C@H]2NC=O",
"geom_id": 122156823,
"energy": -28.45416599,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.7515469789505005,
-0.05610441416501999,
0.22783267498016357
],
[
-2.028378486633301,
-0.054924000054597855,
1.2792794704437256
],
[
-2.63687801361084,
-0.1435491144657135,
-0.39730560779571533
],
[
-0.796866238117218,
... | [
[
6,
1,
1,
6,
1,
6,
1,
1,
6,
1,
8,
6,
1,
6,
1,
8
]
] | [
[
[
4.737281799316406,
0,
0
],
[
0,
4.220604419708252,
0
],
[
0,
0,
4.048573017120361
]
]
] | [
{
"SMILES": "C1[C@H]2O[C@H]3C[C@@H]1[C@H]3O2",
"geom_id": 120591553,
"energy": -25.05867604,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.650830030441284,
-1.1614329814910889,
-0.13265162706375122
],
[
-3.536350727081299,
-1.0401787757873535,
-0.7517598271369934
],
[
-2.1529436111450195,
-2.085045576095581,
-0.4189583659172058
],
[
-2.966451644897461,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
8,
1,
1
]
] | [
[
[
6.912588596343994,
0,
0
],
[
0,
4.245068550109863,
0
],
[
0,
0,
4.085036754608154
]
]
] | [
{
"SMILES": "CC(C)[C@H]1CC(C)(C)O1",
"geom_id": 121891365,
"energy": -29.35672767,
"charge": 0,
"totalconfs": 219,
"uniqueconfs": 5,
"degeneracy": 72,
"relativeenergy": 0,
"boltzmannweight": 0.78754
}
] |
[
[
[
-2.7368335723876953,
-0.5774151086807251,
0.19540618360042572
],
[
-1.448593020439148,
0.03325862064957619,
0.06276030093431473
],
[
-0.24877706170082092,
-0.5652814507484436,
-0.13263916969299316
],
[
0.6511649489402771,
... | [
[
6,
7,
6,
6,
7,
7,
6,
1,
1,
8,
1,
7,
1,
1,
1,
1,
1
]
] | [
[
[
6.205012321472168,
0,
0
],
[
0,
4.14194917678833,
0
],
[
0,
0,
2.795984983444214
]
]
] | [
{
"SMILES": "Cn1nnc(CO)c1N",
"geom_id": 122015788,
"energy": -28.37612826,
"charge": 0,
"totalconfs": 62,
"uniqueconfs": 7,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.45905
}
] |
[
[
[
-2.7401928901672363,
-0.08922011405229568,
0.5184184312820435
],
[
-1.5134180784225464,
0.004722687415778637,
-0.3792887330055237
],
[
-0.5791924595832825,
-1.1810351610183716,
-0.1940969079732895
],
[
0.6669831871986389,
... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
8,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.215049743652344,
0,
0
],
[
0,
4.29536771774292,
0
],
[
0,
0,
2.993049144744873
]
]
] | [
{
"SMILES": "C[C@@H]1[CH][C]2CO[C@@H]2C1",
"geom_id": 123002395,
"energy": -24.08990082,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.0955772399902344,
-0.2678545415401459,
-0.6066737771034241
],
[
-1.3905874490737915,
-0.9086452722549438,
-1.1443045139312744
],
[
-1.50331711769104,
0.3343082666397095,
0.5267303586006165
],
[
-0.45066869258880615,
... | [
[
6,
1,
8,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
4.782815933227539,
0,
0
],
[
0,
3.761033773422241,
0
],
[
0,
0,
2.863813877105713
]
]
] | [
{
"SMILES": "COCC(=O)C=O",
"geom_id": 123393811,
"energy": -23.75151542,
"charge": 0,
"totalconfs": 40,
"uniqueconfs": 10,
"degeneracy": 6,
"relativeenergy": 0,
"boltzmannweight": 0.36401
}
] |
[
[
[
-1.637675404548645,
-0.7712711095809937,
0.34643736481666565
],
[
-0.4001544117927551,
-1.179612636566162,
-0.4464356303215027
],
[
-0.48285219073295593,
-2.148120164871216,
-0.9354518055915833
],
[
0.00917414017021656,
... | [
[
6,
6,
1,
6,
1,
6,
1,
6,
1,
1,
6,
1,
6,
1,
6,
1,
8,
1,
1
]
] | [
[
[
4.905586242675781,
0,
0
],
[
0,
4.296630859375,
0
],
[
0,
0,
3.7639870643615723
]
]
] | [
{
"SMILES": "C1C[C@@H]2[C@@H]3[C@H]1[C@@H]1O[C@H]2[C@@H]13",
"geom_id": 120212043,
"energy": -26.25463111,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
3.4620769023895264,
0.414977490901947,
0.020624561235308647
],
[
2.0722227096557617,
0.0166449137032032,
0.01404633093625307
],
[
0.9097380638122559,
-0.2841721475124359,
0.018017664551734924
],
[
-0.4555642306804657,
... | [
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.384206771850586,
0,
0
],
[
0,
4.566496849060059,
0
],
[
0,
0,
5.174420356750488
]
]
] | [
{
"SMILES": "CC#C[C@@]1(O)[C@@H](C)[C@H]1C",
"geom_id": 119994398,
"energy": -27.23296724,
"charge": 0,
"totalconfs": 100,
"uniqueconfs": 2,
"degeneracy": 69,
"relativeenergy": 0,
"boltzmannweight": 0.94673
}
] |
[
[
[
-1.5531375408172607,
-1.4841164350509644,
0.8074170351028442
],
[
-2.029627799987793,
-0.7968116998672485,
1.2968933582305908
],
[
-1.649633526802063,
-1.1553374528884888,
-0.5511845946311951
],
[
-1.5427443981170654,
... | [
[
8,
1,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
6.622891426086426,
0,
0
],
[
0,
3.802556276321411,
0
],
[
0,
0,
3.234109878540039
]
]
] | [
{
"SMILES": "OC[C@H]1O[C@H]1CC1CC1",
"geom_id": 123879904,
"energy": -29.18745728,
"charge": 0,
"totalconfs": 60,
"uniqueconfs": 60,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 0.12596
}
] |
[
[
[
-2.0835964679718018,
-1.727207064628601,
0.00010014999861596152
],
[
-1.3383617401123047,
-0.4501756727695465,
0.000019021599655388854
],
[
0.026626985520124435,
-0.17583084106445312,
-0.00014654330152552575
],
[
0.170221537... | [
[
6,
6,
6,
7,
7,
7,
1,
7,
6,
7,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.623915195465088,
0,
0
],
[
0,
4.277541160583496,
0
],
[
0,
0,
1.768086314201355
]
]
] | [
{
"SMILES": "Cc1[nH]nnc1N=CN",
"geom_id": 121477269,
"energy": -26.72222519,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.99977
}
] |
[
[
[
-2.206522226333618,
-1.3835902214050293,
0.45580199360847473
],
[
-1.1737154722213745,
-0.4075736105442047,
-0.03766820207238197
],
[
-0.307066947221756,
0.5287688374519348,
0.8315412402153015
],
[
0.8745660185813904,
... | [
[
6,
6,
6,
7,
6,
8,
1,
6,
1,
1,
1,
6,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.052761077880859,
0,
0
],
[
0,
4.444158554077148,
0
],
[
0,
0,
3.6186656951904297
]
]
] | [
{
"SMILES": "C[C@]12CN(C=O)[C@H]1CO2",
"geom_id": 119749915,
"energy": -28.46151721,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.1487045288085938,
0.5637218356132507,
1.2416269779205322
],
[
1.755910038948059,
0.8155472278594971,
-0.192043274641037
],
[
1.826462984085083,
-0.31104472279548645,
-1.1774042844772339
],
[
0.48812559247016907,
0.24... | [
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.551018238067627,
0,
0
],
[
0,
4.5675835609436035,
0
],
[
0,
0,
4.31103515625
]
]
] | [
{
"SMILES": "C[C@H]1C[C@H]1[C@@]1(C)C[C@H]1C",
"geom_id": 120219073,
"energy": -27.39363673,
"charge": 0,
"totalconfs": 91,
"uniqueconfs": 7,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.93546
}
] |
[
[
[
2.576185464859009,
1.257562279701233,
-0.00021282420493662357
],
[
2.953925848007202,
0.7474372386932373,
0.8881996273994446
],
[
2.8863823413848877,
2.2996761798858643,
-0.000559079519007355
],
[
2.9533534049987793,
0... | [
[
6,
1,
1,
1,
8,
6,
6,
6,
7,
8,
6,
7,
1
]
] | [
[
[
5.73776388168335,
0,
0
],
[
0,
5.359775066375732,
0
],
[
0,
0,
1.7768032550811768
]
]
] | [
{
"SMILES": "COc1ncoc1C#N",
"geom_id": 121834992,
"energy": -26.67935442,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.9573
}
] |
[
[
[
0.2518034875392914,
1.9478724002838135,
0.36187973618507385
],
[
-0.5352585315704346,
0.8540759086608887,
0.10155622661113739
],
[
-1.8855944871902466,
0.7845293879508972,
-0.13052880764007568
],
[
-2.274655342102051,
... | [
[
7,
6,
6,
8,
7,
6,
8,
6,
7,
1,
1,
1,
1,
1
]
] | [
[
[
5.98964786529541,
0,
0
],
[
0,
4.183872699737549,
0
],
[
0,
0,
1.1297953128814697
]
]
] | [
{
"SMILES": "[NH][CH]Oc1nocc1N",
"geom_id": 120909605,
"energy": -27.94582212,
"charge": 0,
"totalconfs": 13,
"uniqueconfs": 6,
"degeneracy": 4,
"relativeenergy": 0,
"boltzmannweight": 0.98051
}
] |
[
[
[
-0.9993778467178345,
-2.0055925846099854,
-0.19541773200035095
],
[
-0.387895405292511,
-0.7070629596710205,
0.3024959862232208
],
[
-1.2339471578598022,
0.5456618666648865,
0.14940495789051056
],
[
-2.361638307571411,
... | [
[
6,
6,
6,
8,
6,
1,
1,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.410545349121094,
0,
0
],
[
0,
4.885455131530762,
0
],
[
0,
0,
2.91770601272583
]
]
] | [
{
"SMILES": "C#C[C@@H]1CC(=O)[C@H]1C",
"geom_id": 122970021,
"energy": -23.03961104,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-1.8426343202590942,
-1.3482086658477783,
-0.21789254248142242
],
[
-1.7652546167373657,
-1.6075495481491089,
-1.2707756757736206
],
[
-2.8898234367370605,
-1.3756746053695679,
0.07250537723302841
],
[
-1.3062406778335571,
... | [
[
6,
1,
1,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
8,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1
]
] | [
[
[
6.4684600830078125,
0,
0
],
[
0,
4.276318550109863,
0
],
[
0,
0,
3.6935105323791504
]
]
] | [
{
"SMILES": "CC(C)(C)OC1(C)CC1",
"geom_id": 120369889,
"energy": -29.33874403,
"charge": 0,
"totalconfs": 496,
"uniqueconfs": 3,
"degeneracy": 236,
"relativeenergy": 0,
"boltzmannweight": 0.72035
}
] |
[
[
[
-1.904612421989441,
-1.3928111791610718,
-0.1123555526137352
],
[
-1.675756573677063,
-0.03515220433473587,
0.1583002656698227
],
[
-0.5172574520111084,
0.5053338408470154,
-0.4552954435348511
],
[
0.7753270268440247,
... | [
[
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.815376281738281,
0,
0
],
[
0,
4.528410911560059,
0
],
[
0,
0,
3.7202649116516113
]
]
] | [
{
"SMILES": "CO[C@@H](C)C1(C)CC1",
"geom_id": 120232000,
"energy": -26.16977582,
"charge": 0,
"totalconfs": 208,
"uniqueconfs": 14,
"degeneracy": 27,
"relativeenergy": 0,
"boltzmannweight": 0.70617
}
] |
[
[
[
-0.7595774531364441,
-2.061842203140259,
-0.08293463289737701
],
[
-0.8441638350486755,
-3.0743815898895264,
0.30533578991889954
],
[
-0.12935671210289001,
-2.0826666355133057,
-0.9695035219192505
],
[
-1.7482327222824097,
... | [
[
6,
1,
1,
1,
6,
6,
6,
6,
1,
1,
8,
1,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
4.167791366577148,
0,
0
],
[
0,
5.210618019104004,
0
],
[
0,
0,
3.4530372619628906
]
]
] | [
{
"SMILES": "CC[C@@]1(CO)C[C@H]1O",
"geom_id": 120669458,
"energy": -27.06781447,
"charge": 0,
"totalconfs": 184,
"uniqueconfs": 76,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.15843
}
] |
[
[
[
-2.5742385387420654,
-0.27302318811416626,
-0.6504086852073669
],
[
-1.4018076658248901,
0.5994435548782349,
-0.2862637937068939
],
[
-0.14295385777950287,
-0.013446914032101631,
0.2055215686559677
],
[
-1.040557622909546,
... | [
[
6,
6,
6,
7,
1,
6,
7,
1,
8,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.365093231201172,
0,
0
],
[
0,
3.6854634284973145,
0
],
[
0,
0,
3.1060214042663574
]
]
] | [
{
"SMILES": "C[C@H]1N[C@@]12CO[C]2[NH]",
"geom_id": 121973367,
"energy": -24.63887817,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-3.2260148525238037,
-0.25107282400131226,
0.00015247700503095984
],
[
-1.740455150604248,
-0.22187799215316772,
-0.00010564189869910479
],
[
-0.8232839703559875,
-1.2234090566635132,
-0.00013425930228549987
],
[
0.474194109... | [
[
6,
6,
6,
6,
6,
7,
1,
8,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.413601875305176,
0,
0
],
[
0,
4.176224708557129,
0
],
[
0,
0,
1.7652292251586914
]
]
] | [
{
"SMILES": "Cc1cc(C=O)c(O)[nH]1",
"geom_id": 123363416,
"energy": -27.47133899,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.7180137634277344,
-0.9405878186225891,
-0.00014452800678554922
],
[
-2.0825016498565674,
0.3461659550666809,
-0.0006559474859386683
],
[
-0.8346380591392517,
0.47209158539772034,
0.0003057135036215186
],
[
0.2090429216623... | [
[
6,
7,
6,
7,
6,
7,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1
]
] | [
[
[
6.180912494659424,
0,
0
],
[
0,
4.7339982986450195,
0
],
[
0,
0,
1.7893636226654053
]
]
] | [
{
"SMILES": "CN=C1C[N][C]2CCN21",
"geom_id": 122402143,
"energy": -26.17627546,
"charge": 0,
"totalconfs": 10,
"uniqueconfs": 4,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.58443
}
] |
[
[
[
-1.6401218175888062,
-1.63184654712677,
0.09234616905450821
],
[
-2.293548345565796,
-1.5839248895645142,
-0.7744481563568115
],
[
-2.2364821434020996,
-1.5665267705917358,
0.9983039498329163
],
[
-1.1049703359603882,
... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
6,
1,
8,
6,
1,
6,
1,
8,
1,
1,
1
]
] | [
[
[
5.269094467163086,
0,
0
],
[
0,
5.354367256164551,
0
],
[
0,
0,
4.364716053009033
]
]
] | [
{
"SMILES": "C#C[C@]1(C)COCCO1",
"geom_id": 121070150,
"energy": -28.14657381,
"charge": 0,
"totalconfs": 17,
"uniqueconfs": 7,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.84002
}
] |
[
[
[
-1.352103352546692,
-0.5474157929420471,
-1.4759451150894165
],
[
-0.7664602398872375,
-1.4215450286865234,
-1.2000317573547363
],
[
-0.7787143588066101,
0.0649399384856224,
-2.1671807765960693
],
[
-1.7002660036087036,
... | [
[
6,
1,
1,
6,
8,
1,
1,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.7488908767700195,
0,
0
],
[
0,
4.832596778869629,
0
],
[
0,
0,
3.600771903991699
]
]
] | [
{
"SMILES": "C[C@H]1C=C[C@@H]([C@@H](C)O)O1",
"geom_id": 120516629,
"energy": -29.21905879,
"charge": 0,
"totalconfs": 70,
"uniqueconfs": 8,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 0.59892
}
] |
[
[
[
2.858476400375366,
0.953775942325592,
0.04882834106683731
],
[
1.4435007572174072,
1.018763542175293,
0.2883099317550659
],
[
0.6925226449966431,
0.06903213262557983,
0.021212557330727577
],
[
-0.7865849137306213,
-0.1... | [
[
6,
7,
6,
6,
6,
6,
1,
6,
6,
1,
1,
1,
8,
1,
1,
1
]
] | [
[
[
6.806484222412109,
0,
0
],
[
0,
4.320863723754883,
0
],
[
0,
0,
3.040395498275757
]
]
] | [
{
"SMILES": "C#C[C@@]12C[C@@H]1OC2=NC",
"geom_id": 123249994,
"energy": -25.41182542,
"charge": 0,
"totalconfs": 6,
"uniqueconfs": 2,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.95558
}
] |
[
[
[
1.1319361925125122,
1.6140233278274536,
0.0461575873196125
],
[
0.9838755130767822,
0.10086868703365326,
0.006144355982542038
],
[
0.02588808909058571,
-0.7233449220657349,
0.8145771622657776
],
[
0.3375084102153778,
-... | [
[
6,
6,
6,
1,
6,
1,
7,
6,
6,
1,
1,
1,
6,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.7856526374816895,
0,
0
],
[
0,
3.7178635597229004,
0
],
[
0,
0,
2.899866819381714
]
]
] | [
{
"SMILES": "CC1(C)[C@H]2[C@H]3CN3[C@H]21",
"geom_id": 120330343,
"energy": -23.4153374,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 1,
"degeneracy": 9,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
2.6739745140075684,
-0.5229517221450806,
-0.4758574664592743
],
[
3.4465889930725098,
-0.8578019142150879,
0.21294912695884705
],
[
3.0141332149505615,
0.3904578685760498,
-0.9631227850914001
],
[
2.527740478515625,
-1... | [
[
6,
1,
1,
1,
6,
1,
8,
1,
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
6,
1,
1,
1,
1
]
] | [
[
[
6.231895446777344,
0,
0
],
[
0,
5.22833251953125,
0
],
[
0,
0,
3.9798150062561035
]
]
] | [
{
"SMILES": "C#C[C@H](C)[C@H](C)[C@@H](C)O",
"geom_id": 120709423,
"energy": -28.26832207,
"charge": 0,
"totalconfs": 393,
"uniqueconfs": 39,
"degeneracy": 24,
"relativeenergy": 0,
"boltzmannweight": 0.44317
}
] |
[
[
[
-2.8757083415985107,
-0.5279639363288879,
0.4705807566642761
],
[
-3.6542551517486572,
0.21511037647724152,
0.3132580816745758
],
[
-1.6196213960647583,
-0.1616419106721878,
-0.31240761280059814
],
[
-0.5033105611801147,
... | [
[
6,
1,
6,
6,
6,
6,
8,
1,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
] | [
[
[
6.564525127410889,
0,
0
],
[
0,
4.165690898895264,
0
],
[
0,
0,
3.431351661682129
]
]
] | [
{
"SMILES": "C[C@H]1CO[C@H]2[C@@H](O)[C@H]2C1",
"geom_id": 120248514,
"energy": -29.21997622,
"charge": 0,
"totalconfs": 12,
"uniqueconfs": 5,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.76091
}
] |
[
[
[
-2.5939505100250244,
-0.0485614649951458,
0.6474992036819458
],
[
-2.418647527694702,
-0.8238444328308105,
1.38910973072052
],
[
-3.649519681930542,
-0.049179092049598694,
0.38667839765548706
],
[
-2.340050458908081,
0... | [
[
6,
1,
1,
1,
6,
6,
6,
7,
6,
8,
1,
7,
1,
1,
1,
1
]
] | [
[
[
6.038130760192871,
0,
0
],
[
0,
4.455812454223633,
0
],
[
0,
0,
2.7356061935424805
]
]
] | [
{
"SMILES": "CCc1ocnc1N",
"geom_id": 122773815,
"energy": -24.69814059,
"charge": 0,
"totalconfs": 23,
"uniqueconfs": 3,
"degeneracy": 12,
"relativeenergy": 0,
"boltzmannweight": 0.62457
}
] |
[
[
[
2.237947463989258,
0.06764816492795944,
0.9006766676902771
],
[
1.961825966835022,
0.7592587471008301,
1.6906931400299072
],
[
3.030576229095459,
0.5067917704582214,
0.30140256881713867
],
[
2.6089229583740234,
-0.8552... | [
[
6,
1,
1,
1,
6,
6,
6,
1,
6,
6,
8,
6,
1,
1,
1,
1,
1,
8,
1
]
] | [
[
[
5.507658958435059,
0,
0
],
[
0,
4.939705848693848,
0
],
[
0,
0,
3.435185432434082
]
]
] | [
{
"SMILES": "C[C@@]1(O)CC(=O)[C@H]2C[C@H]21",
"geom_id": 120196867,
"energy": -28.20254733,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.6038
}
] |
[
[
[
-1.0057520866394043,
-1.3196592330932617,
-1.285130500793457
],
[
-0.877912700176239,
-0.3326885998249054,
-0.1458660364151001
],
[
-2.069356679916382,
0.47928211092948914,
0.2677050828933716
],
[
-1.5667859315872192,
... | [
[
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
6,
8,
1,
1,
1,
1,
1
]
] | [
[
[
6.243496894836426,
0,
0
],
[
0,
4.0460100173950195,
0
],
[
0,
0,
4.311376571655273
]
]
] | [
{
"SMILES": "C#C[C@]1(C2(C)CC2)CO1",
"geom_id": 114483939,
"energy": -26.17657435,
"charge": 0,
"totalconfs": 9,
"uniqueconfs": 3,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 0.77042
}
] |
[
[
[
1.7038993835449219,
1.579443097114563,
0.12879981100559235
],
[
1.593662142753601,
2.5304665565490723,
0.6414716243743896
],
[
2.687608480453491,
1.1658145189285278,
0.33043548464775085
],
[
1.6096287965774536,
1.74284... | [
[
6,
1,
1,
1,
6,
7,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
] | [
[
[
5.42195987701416,
0,
0
],
[
0,
5.27081298828125,
0
],
[
0,
0,
3.4391751289367676
]
]
] | [
{
"SMILES": "C[C@@H]1C(=O)C=C[C@@H]2CN21",
"geom_id": 121358446,
"energy": -26.51893405,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.5107998847961426,
-1.1681544780731201,
-0.05637965723872185
],
[
-1.472032904624939,
-0.567541241645813,
0.052116509526968
],
[
-0.10809728503227234,
-1.1036343574523926,
-0.15292878448963165
],
[
0.8141213059425354,
... | [
[
8,
6,
6,
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1
]
] | [
[
[
5.860111236572266,
0,
0
],
[
0,
4.88932466506958,
0
],
[
0,
0,
2.8033366203308105
]
]
] | [
{
"SMILES": "N#CC1=CC(=O)[C@@H]2C[C@H]12",
"geom_id": 120273961,
"energy": -24.43326694,
"charge": 0,
"totalconfs": 1,
"uniqueconfs": 1,
"degeneracy": 1,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
[
[
[
-2.4135916233062744,
-0.2542218863964081,
0.25983771681785583
],
[
-0.9563201665878296,
0.05243862420320511,
0.10240063071250916
],
[
-0.3829613924026489,
1.3800591230392456,
-0.31402358412742615
],
[
-0.19413429498672485,
... | [
[
6,
6,
6,
6,
1,
6,
1,
6,
6,
1,
1,
1,
6,
1,
8,
1,
1,
1,
1
]
] | [
[
[
5.255776405334473,
0,
0
],
[
0,
3.9271695613861084,
0
],
[
0,
0,
4.06849479675293
]
]
] | [
{
"SMILES": "C[C@]12[C@H]3O[C@@H]4[C@H]3C[C@H]1[C@@H]42",
"geom_id": 120397264,
"energy": -26.25836882,
"charge": 0,
"totalconfs": 3,
"uniqueconfs": 1,
"degeneracy": 3,
"relativeenergy": 0,
"boltzmannweight": 1
}
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.