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PO_1073228839560326712768200 | 10732288395603267127682001927535946604400123211470536169529790600290989290450750342446271981666981314758965522134018171543993796174337008467832645042176439 | 2025-04-16T16:01:25 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.198186 | [
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PO_5056978886808547116707867 | 5056978886808547116707867385061566044810548257170778987765799022203314635303203712219564426329152322423253294654030230208898591865132072214449529380712740 | 2025-04-16T17:45:08 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.2062 | [
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PO_5054305103640493537073096 | 5054305103640493537073096805173062258877017369847396776588367489893175298655909959520266391767873215573665512553359366020045834014664845094977298074530746 | 2025-04-16T20:39:54 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.309298 | [
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[
2.41341864,
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[
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0.64144564,
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],
[
1.0789134,
2.3902178,
0.26157243
],
[
-0.51163241,
0.72066386,... | [
true,
true,
true
] | C12H12N2O | C12H12N2O | A12B12C2D | [
"C",
"H",
"N",
"O"
] | [
0.4444444444444444,
0.4444444444444444,
0.07407407407407407,
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6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"test_dih_beta180_2003"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4114/MD_1224837401159501782224114.json | null | {"dihedrals": [215.0, 180.0, 23.0], "hash": "12248374011595017822241146822869205702207845629125542435487109586250533154150072561895553735035619652649561905002127309800698538027701481420345759451650973", "id": "MD_1224837401159501782224114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5306555224749395155264620 | 5306555224749395155264620419049405322967079879928058241602369950488999274647969487189028055524883091283867491836627524502604497464254212293289861590736499 | 2025-04-16T17:31:22 | DS_ilijykl0t0fn_0 | 1 | ORCA | DFT-ωB97X | -17,661.206414 | [
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0.00075706,
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[
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[
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[
1.65004899,
2.10440894... | [] | null | null | null | null | null | null | 2.721367 | 0.293846 | null | CO_7793036638054912511321300 | 7793036638054912511321300668962644740498154626756082691193478781126247386234494090985422843556934232020372424262424978468083507058654714622082026127589740 | 520129619908260559475729555504113862667053441185038785815961187526563671517626512032326506612045833530365255264865770093063262514222486429145832374703410 | [
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50,
0,
0
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[
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50,
0
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[
0,
0,
50
]
] | [
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[
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[
0.51402215,
2.02808431,
-2.00625237
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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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1,
6,
6,
1,
1,
6,
6,
6,
1,
6,
1,
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1,
1
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"test_dih_beta180_384"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8957/MD_8969762725460237908948957.json | null | {"dihedrals": [83.0, 180.0, 209.0], "hash": "8969762725460237908948957359553887172254290409794381380018164832762625125913373707729365524519243124991270356679265597825469945146143810517411990851802092", "id": "MD_8969762725460237908948957"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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