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[
2.91906172,
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],
[
2.16247429,
0.25048779,
-0.74166126
],
[
0.31288111,
1.73351268,
1.69666185
],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
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1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta120_2171"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1188/MD_2399073977971786657451188.json | null | {"dihedrals": [227.0, 120.0, 131.0], "hash": "2399073977971786657451188989770167185547890658221581198498276255173104005549775435146543860775561693141553951650145030782991526037840314476977287827665571", "id": "MD_2399073977971786657451188"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4576604708022164548862888 | 457660470802216454886288850223963286870746493282146258004430669265222763108563892937071174279961038684789360557543508129484637183224347932537581549051017 | 2025-04-16T18:54:05 | DS_8cg3pdvxt0pa_0 | 1 | ORCA | DFT-ωB97X | -17,661.143275 | [
[
0.00107608,
0.00148357,
0.00048277
],
[
-1.098156,
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],
[
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[
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[
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0.05401365,
0.21947478
],
[
1.7633002,
1.92832465,... | [] | null | null | null | null | null | null | 2.951417 | 0.293713 | null | CO_5655808376053863316012535 | 5655808376053863316012535414537242717768329892036472020498662117500704790007378107414663763653979310448450069662472290552675611633865762454810388314134229 | 10487626946981958323022397249270328639893003851586776790118708993590355666251495862178722886434331242039133330372570320357846528616434052774930723294894235 | [
[
50,
0,
0
],
[
0,
50,
0
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[
0,
0,
50
]
] | [
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0.85265357,
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[
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[
1.49397097,
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],
[
-0.51163241,
0.72066386,
... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
0.037037037037037035
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6,
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1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta120_761"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7428/MD_3721599342944703442567428.json | null | {"dihedrals": [115.0, 120.0, 71.0], "hash": "3721599342944703442567428637021170143548884784339122248483729704084013686453370715316924861018976390567470879873423485842517340546136811844482048284672142", "id": "MD_3721599342944703442567428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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