colabfit/3BPA_test_dih_beta150 · Datasets at Hugging Face

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2025-04-16T21:23:51

DS_199ama4h9t7m_0

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ORCA

DFT-ωB97X

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2025-04-16T18:22:38

DS_199ama4h9t7m_0

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ORCA

DFT-ωB97X

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2025-04-16T19:56:50

DS_199ama4h9t7m_0

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2025-04-16T21:44:51

DS_199ama4h9t7m_0

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DFT-ωB97X

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2025-04-16T18:09:29

DS_199ama4h9t7m_0

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DFT-ωB97X

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2025-04-16T18:21:33

DS_199ama4h9t7m_0

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ORCA

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2025-04-16T16:03:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

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2025-04-16T16:49:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.202026

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[]

null

2.729194

0.280307

null

CO_1011200452273503887069149

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8455/MD_4925465139801186349728455.json

null

{"dihedrals": [119.0, 150.0, 149.0], "hash": "492546513980118634972845571723832650046975663662810775446009193436191439778137361601719924970875589034961739631395817267054935837568076231159893218156715", "id": "MD_4925465139801186349728455"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1003193452364434622998909

10031934523644346229989098019446264309253747018426442666929025035028226654356443583471037016774799456714301320411065667024691991359970841047931328252990844

2025-04-16T21:12:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.946307

[ [ 0.00205648, -0.00017027, -0.00061837 ], [ -1.46894981, -0.8018551, -1.28024527 ], [ -0.00009881, -0.00034512, 0.00069045 ], [ -0.00163153, -0.00309056, 0.00040352 ], [ 0.2986576, 0.33280043, 0.57455648 ], [ 1.5148918, 2.081678...

[]

null

2.772932

0.374668

null

CO_6500937511360872014535437

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_148" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4976/MD_1253681879536564808414976.json

null

{"dihedrals": [63.0, 150.0, 293.0], "hash": "12536818795365648084149765424624615287694197194261999294057306807213223670264108308693855643833024711115444863179273048014356616374090190419354714924413035", "id": "MD_1253681879536564808414976"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4914776112664536092574525

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2025-04-16T16:32:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.824855

[ [ 0.00218187, -0.00049657, -0.00040688 ], [ -1.4742426, -0.86936581, -1.30205118 ], [ 0.00105588, -0.00093018, 0.00038775 ], [ -0.00097364, -0.00325575, 0.00012672 ], [ 0.31337782, 0.39815859, 0.6053158 ], [ 1.50944896, 2.134557...

[]

null

2.782838

0.410928

null

CO_6604812636207448720942623

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.25075085, 1.76540323, 1.07953851 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.55844013, 2.27326759, 1.08337054 ], [ 0.61537094, 1.77293628, 1.96014333 ], [ 1.59521558, 1.25260653, -1.26397018 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_91" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5030/MD_2009233568226611662725030.json

null

{"dihedrals": [59.0, 150.0, 251.0], "hash": "2009233568226611662725030780586199260496485859787932312438149584736189609919672335004588875351290472140215617866727840380438539815411817402757193100259277", "id": "MD_2009233568226611662725030"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4920983360384849923786556

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2025-04-16T20:25:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.238763

[ [ 0.00110412, 0.00126454, 0.0014258 ], [ -1.60605682, -0.36214181, -0.08511003 ], [ 0.00109199, -0.00100609, -0.00031938 ], [ -0.0025993, -0.00156553, 0.00011289 ], [ 0.00127054, 0.03391461, -0.09451466 ], [ 2.07095503, 1.711624...

[]

null

2.740978

0.271769

null

CO_2702243734833661498308688

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[ [ 1.88885739, 1.03108354, -0.89613901 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09574289, 1.64734185, -0.5304645 ], [ 1.8215525, 0.40508529, -1.78223513 ], [ 0.89859054, 2.0639984, 1.04794402 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2097" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8634/MD_9303799130290760216888634.json

null

{"dihedrals": [219.0, 150.0, 287.0], "hash": "9303799130290760216888634965272573999696620575469015179588977825552065070208232188160241078422187064370711859865587857139733625228430569767701069445047928", "id": "MD_9303799130290760216888634"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4921308592683307709910537

4921308592683307709910537072719486646093422580867096344599390560152394684978085189887670828715605054219029349962485203214569502381974874744605602686819687

2025-04-16T16:54:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.142473

[ [ 0.00160846, 0.0029166, 0.00006635 ], [ -1.29696289, -0.17920716, -0.28949271 ], [ 0.00025184, -0.00077275, 0.00176325 ], [ -0.00333969, -0.00071984, -0.00281027 ], [ -0.02768778, 0.0272755, 0.1041303 ], [ 2.24754782, 1.6180456...

[]

null

2.855387

0.272117

null

CO_7274846580509223333491498

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.92066796, 0.56189261, 0.274911 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.11356254, 1.27965878, 0.4479083 ], [ 1.91130544, -0.5099121, 0.44457908 ], [ 0.86953719, 2.65074831, -0.27376855 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1210" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0217/MD_5111644839589391955590217.json

null

{"dihedrals": [151.0, 150.0, 65.0], "hash": "5111644839589391955590217779216220949283241706182043312627370124357317434179710055638425477759669641437376317048677441305800982854868400372580462686127085", "id": "MD_5111644839589391955590217"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004779100826070715557672

10047791008260707155576727179489085116906352638246169588680098530189839983762157471694383312005435318126228332412058182794201472602796490837852883551959353

2025-04-16T20:11:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.14601

[ [ 0.00265466, -0.0009587, -0.00174891 ], [ -1.52755354, -0.33702029, -1.0873052 ], [ 0.00228845, -0.00228553, 0.0000949 ], [ -0.00079515, -0.00541182, -0.00174387 ], [ 0.19264432, 0.06824205, 0.40359106 ], [ 1.53641428, 1.945267...

[]

null

2.77948

0.307463

null

CO_1029261364464933269625391

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.49299311, 1.18868537, 1.07197377 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.75877565, 1.7929517, 1.095168 ], [ 1.06653413, 0.69412452, 1.94053055 ], [ 1.32261697, 1.91064624, -1.23270013 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_461" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4979/MD_6554864723027757744444979.json

null

{"dihedrals": [91.0, 150.0, 71.0], "hash": "6554864723027757744444979123427428558101867845288244370464371882500104538874869085624165416062498259354531527574509602227880726600734255278082087901460719", "id": "MD_6554864723027757744444979"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004637441549260914904518

1004637441549260914904518414413643303120510316353869733208424322585384528438744261490857189478825082117671536715390221323618272074683843715055429213417129

2025-04-16T15:23:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152339

[ [ 0.00128945, 0.00194506, -0.00058985 ], [ -1.53174299, -0.09373636, -0.74137829 ], [ 0.0003716, 0.00010279, 0.00200223 ], [ -0.00275436, -0.00268903, -0.00188239 ], [ 0.10626755, -0.09157842, 0.2654477 ], [ 1.90003456, 1.723308...

[]

null

2.745327

0.28954

null

CO_1253816079678940701935454

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.71576272, 0.7769022, 0.79280234 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.94831741, 1.44154444, 0.86506233 ], [ 1.49001207, -0.0808672, 1.42161234 ], [ 1.07856333, 2.38085672, -0.89968442 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_808" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9123/MD_4766526007870304774089123.json

null

{"dihedrals": [119.0, 150.0, 53.0], "hash": "4766526007870304774089123943829393759264609200462307992332034487757791698910505841078266273098152761902609888475716723475218314199586103121144615948496419", "id": "MD_4766526007870304774089123"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005116158819047012603139

10051161588190470126031391427274405803817838479428352328395690777887176711279046992862421225582437539952422643353347895221358344962246017451141850895573347

2025-04-16T15:40:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.12685

[ [ 0.00154334, 0.00301231, -0.00055457 ], [ -1.22316595, -0.22578533, -0.31891782 ], [ 0.00064961, -0.00060058, 0.00050577 ], [ -0.00292022, 0.00044795, -0.00268566 ], [ -0.05305834, 0.04345686, 0.11950608 ], [ 2.56960799, 1.5095...

[]

null

3.018884

0.278327

null

CO_1259541892681187193865130

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.95975687, 0.55187986, 0.09978601 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.14611885, 1.27377681, 0.30105258 ], [ 1.99364985, -0.53191709, 0.10956225 ], [ 0.836628, 2.66265016, -0.09676505 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1303" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7703/MD_3905250322071855473147703.json

null

{"dihedrals": [159.0, 150.0, 23.0], "hash": "3905250322071855473147703124671960919701379807103929899716327940301458626509407342764077542791108200197430205412229132126409651437352797882588513930936666", "id": "MD_3905250322071855473147703"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005414294616556456461125

10054142946165564564611257144067902163612089515912583519406005121788438948557728312144242737095280168710409673690050555142949879250430467610095582598469582

2025-04-16T17:26:05

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.147064

[ [ 0.00134427, 0.00301863, 0.00058817 ], [ -1.2413832, -0.23525144, -0.30506031 ], [ 0.00033965, -0.00053874, 0.00255066 ], [ -0.00379689, 0.00004033, -0.00151472 ], [ -0.05525597, 0.07279825, 0.09388108 ], [ 2.25636071, 1.610179...

[]

null

2.858354

0.272609

null

CO_7772928309098604931947952

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1294" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1578/MD_1003365305365582605991578.json

null

{"dihedrals": [155.0, 150.0, 269.0], "hash": "10033653053655826059915786974414452714114754819142340060196345085518596582949574702498792567867945978339154484942384162601899095727906570600043747345403285", "id": "MD_1003365305365582605991578"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005549417501273980230011

10055494175012739802300112541375870390915422858624382842351782177691190138832875117117549563215241970677269700400814167607149329550861165266596490401095842

2025-04-16T15:18:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.133291

[ [ 0.0016125, 0.00088796, -0.00067609 ], [ -1.49475982, -0.53105695, -1.1979266 ], [ 0.00033943, 0.00108925, -0.00027609 ], [ -0.00177916, -0.00130019, -0.00010747 ], [ 0.23967254, 0.14414695, 0.45873918 ], [ 1.64976333, 2.024361...

[]

null

2.835705

0.319005

null

CO_5485530822907674971300360

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_334" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6368/MD_9136230343462114226446368.json

null

{"dihedrals": [79.0, 150.0, 209.0], "hash": "9136230343462114226446368622383018455753084982514372966994256459687978815272823183946759577013916942946456258676089023407756716672713244829589705829400151", "id": "MD_9136230343462114226446368"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005734731544453670473525

10057347315444536704735257497655143691427937392254147206608705893734111380618703210541229894061519767787686622424947624568716404829353747659664021023192695

2025-04-16T17:29:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242896

[ [ 0.00129383, 0.00203807, 0.00123409 ], [ -1.50171675, -0.27461535, -0.46643165 ], [ 0.00173094, -0.00067792, 0.0012998 ], [ -0.00418129, -0.00145708, 0.00197578 ], [ -0.02063827, 0.02781597, 0.0640728 ], [ 2.27274481, 1.6431240...

[]

null

2.871197

0.287889

null

CO_3032950203268457623408794

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[ [ 1.97747727, 0.71964586, -0.55055077 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.16552348, 1.4086282, -0.25564028 ], [ 2.00924178, -0.19842523, -1.128856 ], [ 0.80126235, 2.48114459, 0.59179074 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1717" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3565/MD_9154477014532864036963565.json

null

{"dihedrals": [191.0, 150.0, 107.0], "hash": "91544770145328640369635650517666687789388499226920382066704306596536148854767177450557669416877407147600703970369730827376963262082717030523748378967231", "id": "MD_9154477014532864036963565"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1003713376274794859863572

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2025-04-16T21:29:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227565

[ [ 0.00144044, 0.0022482, 0.00082002 ], [ -1.48167535, -0.26737335, -0.50260248 ], [ 0.00109555, -0.00006678, 0.00046676 ], [ -0.00454631, -0.00162716, 0.00180291 ], [ -0.0179343, 0.00322851, 0.08883372 ], [ 2.40608699, 1.6249179...

[]

null

2.951546

0.278499

null

CO_1940398092774690127566150

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[ [ 1.98439522, 0.68424098, -0.48500927 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17091126, 1.37944088, -0.19936726 ], [ 2.02644068, -0.26681499, -1.00577447 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1656" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4768/MD_6235931825893927611594768.json

null

{"dihedrals": [187.0, 150.0, 41.0], "hash": "6235931825893927611594768609007090606543846676323362745044971567630585709409695549219765648167413722182511749243162544069066014999000383658498573175921281", "id": "MD_6235931825893927611594768"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006495702721824435433484

10064957027218244354334841701680846689172253739637316681912488770618920287265881083416094019970429562296597278497849358942989837428933050630159165667866509

2025-04-16T17:55:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.2466

[ [ 0.00144189, 0.00230993, 0.00104582 ], [ -1.56416808, -0.27551369, -0.41286016 ], [ 0.00103587, -0.00067121, -0.0003837 ], [ -0.00403825, -0.00171893, 0.00096923 ], [ -0.0055656, -0.00776174, 0.03765013 ], [ 2.33057197, 1.65933...

[]

null

2.913989

0.276331

null

CO_5981788892385940084405944

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.96937336, 0.75072867, -0.60285321 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15948746, 1.42914298, -0.29293266 ], [ 1.99065997, -0.13549448, -1.22974257 ], [ 0.80807789, 2.43439692, 0.66871185 ], [ -0.51163241, 0.720663...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1757" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6800/MD_2115518321074106218926800.json

null

{"dihedrals": [195.0, 150.0, 47.0], "hash": "2115518321074106218926800081759508501144719551354701342808932478759244292782292924926967506793615341694809222135617692880827979038334191859126247893738649", "id": "MD_2115518321074106218926800"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4952560314780634158737429

4952560314780634158737429579358071197374748083848469048594116119556767388037103261494505402647528546879336504382240505458562368401845913078630625284507200

2025-04-16T20:32:44

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140221

[ [ 0.00165371, 0.00289998, -0.00043924 ], [ -1.2132121, -0.21880391, -0.31181507 ], [ -0.00016114, -0.00086974, 0.00050223 ], [ -0.002123, -0.00020167, -0.00240138 ], [ -0.05781051, 0.04933088, 0.11297285 ], [ 2.57334509, 1.47026...

[]

null

2.993305

0.2647

null

CO_1054501499389222729119003

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.95960138, 0.55151725, 0.09941052 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.14628487, 1.27309639, 0.29965954 ], [ 1.99313944, -0.53232357, 0.10898883 ], [ 0.836628, 2.66265016, -0.09676505 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1330" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4782/MD_7034386384111212303714782.json

null

{"dihedrals": [159.0, 150.0, 185.0], "hash": "7034386384111212303714782646483958709292792620971904245456489104609300850688810664972514951561878687144126096330799985583177698355677679016377972810885859", "id": "MD_7034386384111212303714782"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4940492043318298736462492

4940492043318298736462492560299784621638461712179063806555065686506340564409126470411267550075148532205844254266381979618155514876377362612732850721731918

2025-04-16T16:08:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.182151

[ [ 0.00074804, 0.00241596, 0.00034185 ], [ -1.42841706, -0.07583967, -0.43197255 ], [ 0.00053964, 0.00018197, 0.00338365 ], [ -0.00315942, -0.00136152, -0.00257126 ], [ 0.03705338, -0.06001804, 0.14184079 ], [ 2.11242216, 1.59454...

[]

null

2.768189

0.285486

null

CO_5759019109331580019972031

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.82374998, 0.63733932, 0.5637671 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.03572745, 1.33290127, 0.68134668 ], [ 1.70848524, -0.35620959, 0.98964361 ], [ 0.96041159, 2.55824703, -0.60958301 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1020" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8665/MD_1214855823390986699668665.json

null

{"dihedrals": [135.0, 150.0, 125.0], "hash": "12148558233909866996686653409254308717503791022650971885625292031747718541279429506239360946868591543148705301960734850410853022348542760749321959169624844", "id": "MD_1214855823390986699668665"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4969064642142741994128209

4969064642142741994128209236310113941937119737961382935658617956787559023857026997223020777550120192473199568826315642934112761038876599382069742512549935

2025-04-16T18:56:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.195708

[ [ 0.00078388, 0.0026402, 0.00140936 ], [ -1.54520958, -0.43661802, 0.06049941 ], [ 0.00113584, 0.00055201, -0.00159278 ], [ -0.00385429, 0.00145852, -0.0012012 ], [ -0.01355464, 0.04523168, -0.1261676 ], [ 1.8930094, 1.85745827,...

[]

null

2.679723

0.273398

null

CO_1224318498763403557777679

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[ [ 1.80039886, 1.28764865, -1.03067587 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.02314427, 1.85496343, -0.64283479 ], [ 1.64824692, 0.89313216, -2.0322371 ], [ 1.00021209, 1.75445194, 1.20104543 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2259" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9293/MD_1839909017146767641299293.json

null

{"dihedrals": [235.0, 150.0, 59.0], "hash": "1839909017146767641299293287553267231218764636247798340489460052339813095658002852036373382282321830514329787048745578906432460779545710616698100857930198", "id": "MD_1839909017146767641299293"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4963922645471709232360552

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2025-04-16T21:22:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.256588

[ [ 0.00107767, 0.00209792, 0.00072135 ], [ -1.53318198, -0.2569855, -0.39218196 ], [ 0.0009318, -0.00020957, 0.00010147 ], [ -0.00308199, -0.00091572, 0.00071258 ], [ 0.0151981, -0.01254119, 0.03120642 ], [ 2.38844949, 1.5909205,...

[]

null

2.909748

0.277565

null

CO_9824415368217665754977831

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[ [ 1.96960732, 0.75186975, -0.60345312 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15959922, 1.43028205, -0.29306183 ], [ 1.99081841, -0.13308501, -1.23217706 ], [ 0.80807789, 2.43439692, 0.66871185 ], [ -0.51163241, 0.720663...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1773" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4571/MD_1780907601082684563414571.json

null

{"dihedrals": [195.0, 150.0, 143.0], "hash": "178090760108268456341457131629465108306733898257969920454215984698872387141233904234909481686988961619873163023055368730474231174259325358903527139482531", "id": "MD_1780907601082684563414571"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4963747199003490806084766

4963747199003490806084766509543516420798912901762451992456279585908447193561404235123230217713464276657957043660222129882272794256725399722799382962037556

2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.162371

[ [ 0.00122615, 0.00257074, -0.00015792 ], [ -1.31522695, -0.14327477, -0.26735443 ], [ 0.00074475, -0.00087835, 0.00186346 ], [ -0.00274238, -0.0006487, -0.00329004 ], [ -0.02286093, 0.01589678, 0.096802 ], [ 2.22282042, 1.576771...

[]

null

2.81941

0.281497

null

CO_8428247245220861018604272

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[ [ 1.8966394, 0.57562705, 0.35973974 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09324538, 1.28958364, 0.52087036 ], [ 1.86147712, -0.48223465, 0.60229827 ], [ 0.88927159, 2.6360928, -0.36062718 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1168" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6207/MD_5388919105522477254466207.json

null

{"dihedrals": [147.0, 150.0, 113.0], "hash": "5388919105522477254466207098648081409143430897704069779467441947542076748321487750818260319111486609598604874107572801900237415677479026011673532308210671", "id": "MD_5388919105522477254466207"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4961758670423700231438430

4961758670423700231438430009747138786990156320802687682898381893753229697177433252235542619871189250627521596700573724589531871021993709978463896658823865

2025-04-16T21:22:14

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.144568

[ [ -0.0005653, -0.0005462, 0.00175436 ], [ -1.49424068, -0.47637339, -1.15941665 ], [ 0.00045714, 0.00090866, 0.00115446 ], [ -0.00201873, -0.00143199, -0.00134914 ], [ 0.22816938, 0.10949902, 0.42876885 ], [ 1.52598332, 2.003752...

[]

null

2.817103

0.327715

null

CO_1196395331164738704029715

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.43606696, 1.31607391, 1.1035381 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.71672589, 1.88871352, 1.11512891 ], [ 0.95767674, 0.93884174, 2.0034589 ], [ 1.39451552, 1.75134549, -1.27751951 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_367" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0474/MD_8171756792690570418690474.json

null

{"dihedrals": [83.0, 150.0, 107.0], "hash": "8171756792690570418690474693179741185974583591235752208086218177922359397556982302833948133792569317089608944509846013523398222710876125455375567505713593", "id": "MD_8171756792690570418690474"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4975945182383670685960408

4975945182383670685960408585271048158940475011935670798287782804639864379109419860871236612644129420894683185372240896274262803429760993195767312778956177

2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.224532

[ [ 0.00083524, 0.00270612, 0.00083593 ], [ -1.59982672, -0.38276482, -0.04534629 ], [ 0.00121204, 0.00104856, -0.00078871 ], [ -0.003674, 0.00116934, -0.00085993 ], [ -0.01162399, 0.02075798, -0.10378293 ], [ 2.09528291, 1.781014...

[]

null

2.787043

0.28114

null

CO_3935125443585455696165912

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[ [ 1.87079101, 1.08468542, -0.93283468 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.0823245, 1.6856932, -0.55863492 ], [ 1.78538622, 0.50940776, -1.85127087 ], [ 0.92125882, 1.99009154, 1.09455494 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2137" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8903/MD_1017566090666860666758903.json

null

{"dihedrals": [223.0, 150.0, 227.0], "hash": "10175660906668606667589038736265360395517615420432640695418615826522577435557735956771981756139353637473756029743901575038049047992987941193501737120248079", "id": "MD_1017566090666860666758903"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4971119371836876645546338

4971119371836876645546338139295527807189703028447183683451076796590232671430637065760295743992021449390820621272786746458990059638109218701231605344519146

2025-04-17T18:06:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.249335

[ [ 0.00111804, 0.00173245, 0.00122052 ], [ -1.5969848, -0.30099458, -0.30353917 ], [ 0.00141531, -0.00074832, 0.00027216 ], [ -0.00346809, -0.00143477, 0.00102406 ], [ -0.00607814, 0.01529172, -0.01157721 ], [ 2.18388742, 1.67846...

[]

null

2.822671

0.280212

null

CO_9229760969545169837984229

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.94864406, 0.83223605, -0.71208861 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.14324388, 1.49274853, -0.38202622 ], [ 1.94477374, 0.0217207, -1.43540469 ], [ 0.82903604, 2.32694854, 0.81213608 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1865" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8562/MD_1228560678078368459408562.json

null

{"dihedrals": [203.0, 150.0, 95.0], "hash": "12285606780783684594085626858946694047664493141817759638454171315091764330000646321617632701673780914859816176469044790662123618167852361466511413017998766", "id": "MD_1228560678078368459408562"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4978884248973828289865236

4978884248973828289865236089223641301693281392520000575886951189843456823161674096225563647822220322747019921489139216421463334469508722277041452773648125

2025-04-16T17:25:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158679

[ [ 0.00131268, 0.00095532, -0.00093832 ], [ -1.52568898, -0.25674247, -1.017631 ], [ 0.00092622, 0.00051194, 0.0003654 ], [ -0.00169577, -0.00202701, -0.00112966 ], [ 0.16825154, -0.00230781, 0.35559113 ], [ 1.72065338, 1.8844931...

[]

null

2.79156

0.302394

null

CO_6612440249668361581848606

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.56288545, 1.04479514, 1.01070656 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.82221075, 1.66158866, 1.04210805 ], [ 1.196133, 0.42923899, 1.82793371 ], [ 1.25052118, 2.06122578, -1.16426835 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_586" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8730/MD_9469115710854644091638730.json

null

{"dihedrals": [99.0, 150.0, 221.0], "hash": "9469115710854644091638730237848015133493499405722912623535395317586078673343514597594009206376172655966754167236797448960321357024546080123189760317265421", "id": "MD_9469115710854644091638730"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007718645826496433740236

10077186458264964337402369998242993751845446338059050401771608190983163874285657209532237883388731201537181569272098929940839299000690340662042032632422826

2025-04-16T20:03:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181837

[ [ 0.00146751, 0.00215607, 0.00083844 ], [ -1.35534122, -0.25834227, -0.53269807 ], [ 0.00045063, -0.00030302, 0.00158295 ], [ -0.00353194, -0.00128569, 0.00201345 ], [ -0.0261788, 0.0137104, 0.12088476 ], [ 2.58825609, 1.4888681...

[]

null

3.006467

0.269929

null

CO_1743940230334106364464587

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.99319086, 0.62917311, -0.352326 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17731906, 1.338619, -0.09421421 ], [ 2.05053726, -0.37741986, -0.75191678 ], [ 0.79583148, 2.59082421, 0.34472648 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1579" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4560/MD_1558110561938270813654560.json

null

{"dihedrals": [179.0, 150.0, 179.0], "hash": "1558110561938270813654560516612742768933966275879406315742304185099116070994870853848578651872008651974270038754850729506735906039607415330739473041998771", "id": "MD_1558110561938270813654560"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1007137007096458258577819

100713700709645825857781918170822961564618745102217036651586881359450156178948699988761494560638854124310648135013854501217078190742707307407501589512722

2025-04-16T16:56:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.140822

[ [ 0.00160617, 0.00291717, -0.00003422 ], [ -1.21334556, -0.24730694, -0.3790734 ], [ -0.0001198, -0.00063067, 0.00067345 ], [ -0.00272579, -0.00003956, -0.00092825 ], [ -0.06270909, 0.0589092, 0.1296717 ], [ 2.57792871, 1.486262...

[]

null

3.005627

0.268242

null

CO_1081039649858364511879936

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.97538585, 0.55602994, 0.00034533 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.16023761, 1.27774559, 0.21278009 ], [ 2.0251139, -0.52396389, -0.07994515 ], [ 0.82361353, 2.6598385, -0.00748252 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1381" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0529/MD_1049695865269464764390529.json

null

{"dihedrals": [163.0, 150.0, 191.0], "hash": "10496958652694647643905292104981083082551413097088928134781533776015711396665622852053612274101484356044597555303561594391017234908981260098408028201466797", "id": "MD_1049695865269464764390529"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1008942475021101146056418

10089424750211011460564186927450859580180561374497087998098853686733361331572722662332253029114950555929987055837503534786837534261195034288809658324897617

2025-04-16T18:11:35

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.171936

[ [ 0.00065704, 0.00206985, 0.00023014 ], [ -1.4942421, -0.10024735, -0.65311288 ], [ 0.00049158, 0.0011048, 0.00272838 ], [ -0.00314993, -0.00124492, -0.00143703 ], [ 0.07998381, -0.0751701, 0.21603245 ], [ 1.91471008, 1.67197694...

[]

null

2.722437

0.292513

null

CO_1027217033848953977226183

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[ [ 1.74675802, 0.73487706, 0.7359478 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.97463223, 1.40714339, 0.81735812 ], [ 1.55293188, -0.16475527, 1.31558275 ], [ 1.04693882, 2.4325151, -0.83275196 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_867" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4290/MD_2899115839425872222824290.json

null

{"dihedrals": [123.0, 150.0, 107.0], "hash": "289911583942587222282429019241448932346292699526243735220803541658197352459696699047384814249274901232787711613856442621298568872934691645268378904321248", "id": "MD_2899115839425872222824290"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4987795086071222055883654

4987795086071222055883654355861443208702439445417331175624363297723733004469852509868578705148579085051882521770729059554842649393711799717572195555642939

2025-04-16T17:48:04

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.23407

[ [ 0.00142763, 0.00240476, 0.00104739 ], [ -1.52588477, -0.26691847, -0.45603722 ], [ 0.00114381, -0.00053761, 0.0000721 ], [ -0.0041494, -0.00171352, 0.00151493 ], [ -0.00636705, -0.01194304, 0.05741888 ], [ 2.43094779, 1.610938...

[]

null

2.959678

0.277059

null

CO_7101730943094997610130908

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[ [ 1.97745143, 0.7164597, -0.54629534 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.16547609, 1.40398825, -0.24879155 ], [ 2.00939801, -0.20335911, -1.12167492 ], [ 0.80126235, 2.48114459, 0.59179074 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1705" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5440/MD_1774842449383949221835440.json

null

{"dihedrals": [191.0, 150.0, 35.0], "hash": "17748424493839492218354407619225254713410898280863380061398774627382072627500602609562844150615821613490530586634251302369518071716675241082935411790326", "id": "MD_1774842449383949221835440"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4434582564147003456284434

4434582564147003456284434845767064851808069074837979797491996980377808322499316716006992495327969405918213759328310817696547421379379514695217126631694706

2025-04-16T15:45:08

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161437

[ [ 0.00073858, 0.0019268, 0.00076394 ], [ -1.60475982, -0.36451303, -0.00483968 ], [ 0.00071977, 0.00009004, -0.00060698 ], [ -0.00258977, 0.00018454, -0.00100791 ], [ 0.0532478, 0.0023505, -0.16566058 ], [ 2.18964518, 1.67516465...

[]

null

2.779356

0.290058

null

CO_1072090451226511701875018

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[ [ 1.8699051, 1.09000277, -0.9348475 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.08027705, 1.69327322, -0.56082601 ], [ 1.78383572, 0.51818358, -1.85537564 ], [ 0.92125882, 1.99009154, 1.09455494 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2124" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9788/MD_1195113906567501683749788.json

null

{"dihedrals": [223.0, 150.0, 149.0], "hash": "11951139065675016837497887208930448532388972576534579326314515535922302762353777184511168329004982117073438844055514814506200802658081147451238948485881054", "id": "MD_1195113906567501683749788"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4976167451654661738058019

497616745165466173805801996693966463554593391697308141186456697637252759589679426022058850452789857929997921070339852786236039743693266451580684981849693

2025-04-16T16:56:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.246612

[ [ 0.00111067, 0.002029, 0.00100927 ], [ -1.58011294, -0.29664345, -0.36074817 ], [ 0.00127946, -0.00052425, -0.00018755 ], [ -0.00364716, -0.00131337, 0.00070933 ], [ -0.01054472, 0.01088686, 0.01996266 ], [ 2.19942121, 1.685859...

[]

null

2.840442

0.276242

null

CO_6892111231239886717133080

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.96004602, 0.78959672, -0.65806027 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15242721, 1.45896227, -0.33725806 ], [ 1.96961515, -0.06017553, -1.33432587 ], [ 0.81735085, 2.38291463, 0.74227977 ], [ -0.51163241, 0.720663...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1813" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3716/MD_5864593340604708575703716.json

null

{"dihedrals": [199.0, 150.0, 83.0], "hash": "5864593340604708575703716048281610095776884982493305189901011164365995573993672052367895547715062706452326265289142958747087484259326746208762858067073937", "id": "MD_5864593340604708575703716"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4977473891887646835311469

4977473891887646835311469343615212297933053041142481557775716552770793063594290449076692783106508505947364423623273058772088179460666877250898860747281965

2025-04-16T15:40:19

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.130038

[ [ 0.00117821, 0.00277519, 0.00026695 ], [ -1.21251954, -0.26709415, -0.44529602 ], [ 0.00085777, -0.0000363, 0.00110999 ], [ -0.00347342, 0.0006965, 0.00043084 ], [ -0.06077329, 0.05402532, 0.14163143 ], [ 2.67692007, 1.48374288...

[]

null

3.083093

0.28454

null

CO_8047179642927562420145036

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.98646496, 0.56729839, -0.09599619 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17008152, 1.28786636, 0.1283935 ], [ 2.04632315, -0.50188569, -0.26426124 ], [ 0.81298079, 2.65119388, 0.08174118 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1401" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3529/MD_3633749232406238611793529.json

null

{"dihedrals": [167.0, 150.0, 11.0], "hash": "3633749232406238611793529911575677500424184828273109510886382816075070682319884085435515876550822165314536304652536020914000979534729848423143866215716117", "id": "MD_3633749232406238611793529"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009946074782228170809480

10099460747822281708094801481082931942774385197863928682183723976936076481006921480762257971770894944350009607677301415407181620426745000968388657663795320

2025-04-16T22:04:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.226168

[ [ 0.00116499, 0.00223908, 0.00072389 ], [ -1.48998969, -0.27998079, -0.51249275 ], [ 0.00149834, 0.0002912, 0.00068439 ], [ -0.00439798, -0.00118025, 0.00205237 ], [ -0.02146132, 0.01841558, 0.09591187 ], [ 2.30948564, 1.6807499...

[]

null

2.918012

0.284379

null

CO_1513581105666907834423769

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[ [ 1.98435144, 0.68399534, -0.48482851 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.1711165, 1.37910014, -0.19934197 ], [ 2.02606292, -0.26698815, -1.0059184 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1689" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9893/MD_1132791639359888203569893.json

null

{"dihedrals": [187.0, 150.0, 239.0], "hash": "11327916393598882035698937241384595737771245915945653426047007489919047193533495147300284623892139235927524311507617902445210006832751513416789785350391459", "id": "MD_1132791639359888203569893"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1010166878507914402568566

1010166878507914402568566477796234044240889005296118481228324492355235074282935485513628869805003023065469771793581081289120823398641494553621611679351551

2025-04-16T21:23:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.970458

[ [ 0.00127885, 0.00025853, -0.00036337 ], [ -1.43423694, -0.80401847, -1.26492978 ], [ 0.00014722, 0.00052714, -0.00029634 ], [ -0.00200627, -0.00192857, -0.0000659 ], [ 0.28562933, 0.33411497, 0.56485541 ], [ 1.64418938, 2.04076...

[]

null

2.763934

0.362861

null

CO_2397659983753713935168768

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[ [ 1.28233108, 1.68548631, 1.09877593 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.58672337, 2.20161288, 1.10286306 ], [ 0.67493943, 1.62637859, 1.99752887 ], [ 1.56429836, 1.3355399, -1.28171373 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_124" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4857/MD_3681659677290015420274857.json

null

{"dihedrals": [63.0, 150.0, 149.0], "hash": "3681659677290015420274857032134914723702464698804832538323603713613428600295311087731812115326631603301166524329754285097519673291434495365819820275424821", "id": "MD_3681659677290015420274857"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1010683623868089533234261

10106836238680895332342613607440394435498584636236261891178727887804550900743460141533315244076952420937811707970487015433641414851552192778628666955134646

2025-04-16T20:35:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189817

[ [ 0.0009568, 0.00108467, 0.00102222 ], [ -1.53633655, -0.4633915, 0.10265564 ], [ 0.00104225, 0.00010635, 0.00005277 ], [ -0.00192419, -0.00107151, -0.00012697 ], [ 0.00895801, 0.05819696, -0.13580951 ], [ 1.80641651, 1.85886963...

[]

null

2.617946

0.270674

null

CO_5419163704464145410347240

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.77206134, 1.36472204, -1.05419358 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.99853743, 1.92151355, -0.66312962 ], [ 1.59336606, 1.03825763, -2.07565996 ], [ 1.02975187, 1.67254151, 1.22485163 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2345" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5504/MD_1181450790016609772355504.json

null

{"dihedrals": [239.0, 150.0, 275.0], "hash": "11814507900166097723555043043427389213319521446041473422448360113110353992890839946562136372413075760984672610627376413653562306784243458651806916584393781", "id": "MD_1181450790016609772355504"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011014722197193465624939

10110147221971934656249397504782238099766199757290718175352229745565765589652784879854193252754297167562725949633082101002906114605178128655297364675642816

2025-04-16T16:55:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.179757

[ [ 0.0007084, 0.00229647, 0.00021655 ], [ -1.46001299, -0.07682422, -0.5054146 ], [ 0.00060366, 0.00017293, 0.00292638 ], [ -0.00303993, -0.00131965, -0.00210196 ], [ 0.05202888, -0.06985537, 0.17102747 ], [ 2.04460037, 1.6188765...

[]

null

2.747816

0.288979

null

CO_9055737493214858582052355

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[ [ 1.79837812, 0.66608411, 0.62444879 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.01522089, 1.35490103, 0.73044432 ], [ 1.65690211, -0.29975741, 1.10354104 ], [ 0.98771869, 2.52142684, -0.68734706 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_969" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0818/MD_1002884225158759773280818.json

null

{"dihedrals": [131.0, 150.0, 119.0], "hash": "10028842251587597732808185205089548549175732724818058173826416590391986208070822722860988427242599173780733840369908410155586572321974732275974900445334750", "id": "MD_1002884225158759773280818"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011066116453685750395021

1011066116453685750395021287329675349510914239689289547148931454104121013729549761121564823179929178826241436218129246461127959794315098256194504708172675

2025-04-17T18:06:06

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.218082

[ [ 0.00169384, 0.00213148, 0.00108645 ], [ -1.42972985, -0.27667149, -0.55198323 ], [ 0.00095324, -0.00058052, 0.0013312 ], [ -0.00456144, -0.0016543, 0.00242962 ], [ -0.0348746, 0.03546369, 0.11503928 ], [ 2.31416826, 1.65363319...

[]

null

2.9057

0.279015

null

CO_4302332431520725008521025

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[ [ 1.98963632, 0.65626317, -0.423107 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17502232, 1.35947884, -0.15244411 ], [ 2.04002994, -0.32310295, -0.88697572 ], [ 0.79512419, 2.55954922, 0.42940249 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1609" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4173/MD_1700179374974201930614173.json

null

{"dihedrals": [183.0, 150.0, 59.0], "hash": "1700179374974201930614173112903347998993115611514018161613573818591003078507613674964341976924244243877008291912658374851869094914521225068682228825974404", "id": "MD_1700179374974201930614173"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1011789482252007791220869

10117894822520077912208695994371846447639615824613845426560171649021778379091920761251137610561889564368900742900253136251066863080144021347669431563058287

2025-04-16T16:07:46

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.181013

[ [ 0.00125563, 0.00257096, 0.00066798 ], [ -1.32597863, -0.27161395, -0.53978793 ], [ 0.00104023, 0.00035687, 0.00128347 ], [ -0.00459574, -0.00054768, 0.00205495 ], [ -0.04647643, 0.04367651, 0.14473819 ], [ 2.48701446, 1.580583...

[]

null

2.986649

0.278565

null

CO_8266355586301767813909755

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.99423007, 0.60419407, -0.27343508 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17792806, 1.31790345, -0.02540084 ], [ 2.05672981, -0.42697157, -0.60269174 ], [ 0.79905585, 2.61660248, 0.2582757 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1534" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9582/MD_2961899161423409245039582.json

null

{"dihedrals": [175.0, 150.0, 209.0], "hash": "2961899161423409245039582441478518169896627622037097413008159367669603645862192690883545746659146341935542753293047849699498506730045392397807093594675347", "id": "MD_2961899161423409245039582"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012076529570283620874262

10120765295702836208742628629855213090268602187623069123218637863185185483111135638905509287703793539466389309971447192395151651771589560008945296844671301

2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.012652

[ [ -0.00052006, -0.00156925, 0.00224393 ], [ -1.48385251, -0.7190527, -1.27408121 ], [ 0.00099158, -0.00001658, 0.00086971 ], [ -0.00020318, -0.00534986, -0.00032524 ], [ 0.27276938, 0.27807415, 0.55298277 ], [ 1.64070364, 2.0726...

[]

null

2.817871

0.356423

null

CO_2151824642512743983796523

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[ [ 1.30734681, 1.61653383, 1.11132068 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.60658704, 2.14547952, 1.1152474 ], [ 0.72070035, 1.49580086, 2.01724751 ], [ 1.53215432, 1.41909217, -1.29330819 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_155" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8573/MD_1344905456013826467508573.json

null

{"dihedrals": [67.0, 150.0, 35.0], "hash": "1344905456013826467508573084088663580513322173277487797317062610596155860829045404430180356497681526731532934101967088581069455824915093409949576171161049", "id": "MD_1344905456013826467508573"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012555108077803280366166

10125551080778032803661664065284008167347685040053982122455290025946061170821287157870652691677509154079351277109666506875277289301895840890674514630230204

2025-04-16T16:32:30

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.170118

[ [ 0.00143585, 0.00079333, -0.00085498 ], [ -1.48125675, -0.41688569, -1.11890906 ], [ 0.00017212, 0.00035021, 0.00122667 ], [ -0.00233699, -0.00192984, -0.00031092 ], [ 0.20865561, 0.08594905, 0.39307729 ], [ 1.57984152, 1.94067...

[]

null

2.794988

0.306977

null

CO_6232100838660399467801492

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.46863787, 1.24564592, 1.08756883 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.74369239, 1.83042404, 1.10311535 ], [ 1.0202221, 0.8058468, 1.97468607 ], [ 1.35867877, 1.83189551, -1.25812691 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_449" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9084/MD_3117610011591251548429084.json

null

{"dihedrals": [87.0, 150.0, 299.0], "hash": "3117610011591251548429084335534625490846313800377003629986219981333504441733434689233615574025568050079645627802487092537329089137717485551863518164818896", "id": "MD_3117610011591251548429084"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1012727732309159279299583

10127277323091592792995835168020999670098178728080954296099854296365671722099250354217173649078932225635349848295192932161548824393604535664100444092223328

2025-04-16T21:21:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.163617

[ [ 0.00068629, 0.0020104, 0.00003118 ], [ -1.50330309, -0.10096751, -0.65351696 ], [ 0.00047433, 0.00096579, 0.00247189 ], [ -0.00296756, -0.0015016, -0.00161046 ], [ 0.0828031, -0.07752967, 0.22002636 ], [ 1.89081727, 1.68505254...

[]

null

2.716346

0.289229

null

CO_1044798381104280311649814

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.74624141, 0.73565119, 0.73698293 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.97385066, 1.40833628, 0.8188727 ], [ 1.55124759, -0.16284175, 1.31779642 ], [ 1.04693882, 2.4325151, -0.83275196 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_865" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5192/MD_2556284902524755524195192.json

null

{"dihedrals": [123.0, 150.0, 95.0], "hash": "2556284902524755524195192956871069385547353000623194842794760341443899267887221383508596961545422290062556166560361708512612652367200960812175266395387213", "id": "MD_2556284902524755524195192"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4462248714423790764875939

4462248714423790764875939852051538536025028902023548629568361494459437614512995341972495671368661199223472163708201795728825295493827869732682822753320801

2025-04-16T20:26:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.213309

[ [ 0.00099674, 0.00122538, 0.00129941 ], [ -1.58312244, -0.39459569, -0.00282715 ], [ 0.00155858, -0.00037849, -0.00019061 ], [ -0.00284754, -0.0010928, 0.00010304 ], [ -0.00301039, 0.04463782, -0.11560696 ], [ 1.96410295, 1.7769...

[]

null

2.692502

0.280686

null

CO_1704039579912269160506268

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.84781941, 1.15504119, -0.97215497 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.06193578, 1.74803553, -0.59396457 ], [ 1.74077155, 0.64080114, -1.92397941 ], [ 0.9458331, 1.91361467, 1.135738 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2165" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3616/MD_6730515118912519639483616.json

null

{"dihedrals": [227.0, 150.0, 95.0], "hash": "673051511891251963948361649403897095586286073955532457280749648037027750788431993473588807072496594198743661529081107823345976551970019697391687559565075", "id": "MD_6730515118912519639483616"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4457822973654694499257691

44578229736546944992576911636606853203187321685077679108373859334748666124226320216988899048718849477108934581245872999818852923906637886956946459804157

2025-04-16T19:00:55

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.218235

[ [ 0.00088447, 0.00151304, 0.00103626 ], [ -1.59672624, -0.38676558, -0.04784204 ], [ 0.00116732, 0.0000438, -0.00035208 ], [ -0.00272682, -0.00073967, -0.00007858 ], [ -0.01123766, 0.0332493, -0.09406224 ], [ 1.99919621, 1.77403...

[]

null

2.725454

0.27683

null

CO_5825346257771271576382092

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5672274848579256138399150938606331269340964671601928103989766371274828306937038006339369541163917208104011356597620483547760886894214354865224459252205001

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.87013859, 1.08800685, -0.9342845 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.08119478, 1.69086448, -0.56104948 ], [ 1.78414501, 0.51477035, -1.8539436 ], [ 0.92125882, 1.99009154, 1.09455494 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2143" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9283/MD_5973261238446142167199283.json

null

{"dihedrals": [223.0, 150.0, 263.0], "hash": "5973261238446142167199283211151607681359765414888852687568624247227418592599497807582301885905781081752932819685351260897414853141577116927658371967263958", "id": "MD_5973261238446142167199283"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4443209164607362260844414

4443209164607362260844414325905550509141595616946135444877229032622703916955070053355129850204142977168256979990116565801554442388705188539551349758777524

2025-04-17T18:16:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.159254

[ [ 0.00086145, 0.0016708, -0.00024325 ], [ -1.51413076, -0.09878, -0.65265608 ], [ 0.00049714, 0.00037936, 0.00180028 ], [ -0.00252088, -0.00190112, -0.00182477 ], [ 0.08306422, -0.07723914, 0.22580111 ], [ 1.89029306, 1.6945984,...

[]

null

2.725374

0.287396

null

CO_3394145921503018259555311

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.74477853, 0.73725779, 0.73958164 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.97158288, 1.41119774, 0.82331136 ], [ 1.548257, -0.15994375, 1.32180496 ], [ 1.04693882, 2.4325151, -0.83275196 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_894" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6035/MD_2698853455227933544926035.json

null

{"dihedrals": [123.0, 150.0, 269.0], "hash": "2698853455227933544926035964180892300571081903819445196863147287573118542430864895438679032898613700691949218285905210236805831275066635322545583737838708", "id": "MD_2698853455227933544926035"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4447878360389171367393761

4447878360389171367393761438054853540281737138038007124101890909988004700476854183958717161346605067204877479179301657382876529540464067450141252891539285

2025-04-16T17:21:11

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.167548

[ [ 0.00069319, 0.00189777, -0.00013931 ], [ -1.51100792, -0.142565, -0.78843902 ], [ 0.00054319, 0.00127041, 0.0022829 ], [ -0.00293724, -0.00138336, -0.0012753 ], [ 0.10729013, -0.06609242, 0.25932736 ], [ 1.79952906, 1.73126919...

[]

null

2.716289

0.295643

null

CO_9676280489656867758347270

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.69035931, 0.82042028, 0.8389789 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.92933711, 1.47431354, 0.8998319 ], [ 1.4410877, 0.00160563, 1.51001019 ], [ 1.11132748, 2.32472456, -0.962329 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_766" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5502/MD_7991715660896460538255502.json

null

{"dihedrals": [115.0, 150.0, 101.0], "hash": "7991715660896460538255502639212659171363951612449924707204492771496907185493403581197122939328389498422757266088791786796903169599316781707187328363094516", "id": "MD_7991715660896460538255502"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4473755681486889766755842

4473755681486889766755842327406442862513140008725084639394590146647491502719898688867578851476100586352014603919322228163823476172571491375707238677940349

2025-04-16T22:03:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.156048

[ [ 0.00125063, 0.00289892, 0.00049645 ], [ -1.26580813, -0.18620819, -0.26951024 ], [ 0.00065279, -0.00068826, 0.00267703 ], [ -0.00343577, -0.00014969, -0.00241239 ], [ -0.04223785, 0.04775783, 0.08696761 ], [ 2.24782241, 1.5825...

[]

null

2.837582

0.28056

null

CO_7724871968439173567435960

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.92147963, 0.56230644, 0.27394643 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.1147375, 1.27989919, 0.4454844 ], [ 1.9136896, -0.50994584, 0.44193708 ], [ 0.86953719, 2.65074831, -0.27376855 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1217" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4137/MD_4472649295914688139914137.json

null

{"dihedrals": [151.0, 150.0, 107.0], "hash": "4472649295914688139914137825659475556251854431962035502937444497374909424792076945155089107079958539157758209348930969427647816001578965175629717094569624", "id": "MD_4472649295914688139914137"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013572263214777407346118

10135722632147774073461185233732501168922532825388303452959231043508297843525328032212819258270056894861405980376719268713323303216751939582216803198373119

2025-04-16T18:54:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.081098

[ [ 0.00056877, 0.0024702, 0.00085647 ], [ -1.55740285, -0.43207151, 0.11552968 ], [ 0.00057963, 0.00076083, -0.00204094 ], [ -0.00280326, 0.00079743, -0.00206157 ], [ 0.05341108, 0.036845, -0.19526472 ], [ 2.09957491, 1.71407816,...

[]

null

2.716303

0.286675

null

CO_7565202313922791832604096

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.79977836, 1.2898902, -1.03095184 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.0227003, 1.85571246, -0.64167457 ], [ 1.64669023, 0.89794824, -2.03335558 ], [ 1.00021209, 1.75445194, 1.20104543 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2275" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9226/MD_2552776067978714177269226.json

null

{"dihedrals": [235.0, 150.0, 155.0], "hash": "255277606797871417726922619568197490738563686546287311737945532653014124865766581395494984393988408563227290522309310813413172018878924025862268652968467", "id": "MD_2552776067978714177269226"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1051774483863583276689289

10517744838635832766892898066609809447963377016222726813121858458101835972667831461526445467143488041041226294906633227296465514335637045321781846102661192

2025-04-16T16:45:25

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.130503

[ [ -0.00007589, -0.00186144, 0.00178481 ], [ -1.49428113, -0.52147444, -1.19566125 ], [ 0.00127122, 0.0002575, 0.00063531 ], [ -0.00030569, -0.00496432, -0.00116126 ], [ 0.2316212, 0.14535958, 0.46408729 ], [ 1.69627228, 1.999833...

[]

null

2.841164

0.322836

null

CO_2372787676907695139333605

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.39990495, 1.39295678, 1.11561354 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.68463352, 1.95630434, 1.12446134 ], [ 0.89208841, 1.07968272, 2.02332757 ], [ 1.42995262, 1.6693886, -1.29078346 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_304" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9469/MD_2013927475494588039049469.json

null

{"dihedrals": [79.0, 150.0, 29.0], "hash": "2013927475494588039049469143353309957148312502763549426003513519281840859344356043332650106341080670860222832219683360811193081980933575974259613969508907", "id": "MD_2013927475494588039049469"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4489912921732432975012106

4489912921732432975012106329346008799950607314934446203118724433650058351381432121627797038029893168641634392231446129294857817738617702246696620479867613

2025-04-16T21:37:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.256477

[ [ 0.00101749, 0.0019289, 0.00116124 ], [ -1.60329787, -0.30095431, -0.2348483 ], [ 0.00160231, -0.00055969, -0.00032059 ], [ -0.00361624, -0.00103826, 0.00057335 ], [ 0.0137155, 0.00668917, -0.0439862 ], [ 2.22649825, 1.66172691...

[]

null

2.835835

0.286601

null

CO_8208198471831740141333022

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.93645592, 0.87561718, -0.76056104 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.13394317, 1.52450343, -0.41897954 ], [ 1.91857472, 0.10674172, -1.52809621 ], [ 0.84307654, 2.2667713, 0.87794046 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1919" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1449/MD_1324217901015199005041449.json

null

{"dihedrals": [207.0, 150.0, 119.0], "hash": "13242179010151990050414494290604314813354165643900201041153139494519046665282190777640200794324176159860520676645241889089946319111601762456216547835178248", "id": "MD_1324217901015199005041449"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4491857120911912108293234

4491857120911912108293234232973160902452578860390422899164209537868771211836701894703463084752333045616722141050254363914470317701181625777872191601734452

2025-04-16T16:06:23

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.158396

[ [ 0.00123315, 0.00252731, -0.00020384 ], [ -1.32002364, -0.14794116, -0.26955067 ], [ 0.00078338, -0.00081055, 0.00173753 ], [ -0.00274794, -0.00066482, -0.00332905 ], [ -0.02202069, 0.01583245, 0.09907029 ], [ 2.20853972, 1.585...

[]

null

2.814759

0.280729

null

CO_4424224001009352017535787

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.89676926, 0.57569037, 0.35948203 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09330534, 1.28973234, 0.52083168 ], [ 1.86170773, -0.48220354, 0.60187241 ], [ 0.88927159, 2.6360928, -0.36062718 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1167" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0886/MD_4520839439094007968690886.json

null

{"dihedrals": [147.0, 150.0, 107.0], "hash": "4520839439094007968690886248603155581819826669375812815919785792643548861002013266150805511067728131951344848797115668415224022814331176492037603543229902", "id": "MD_4520839439094007968690886"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4491665827042218080443595

4491665827042218080443595811843560978477741451253491485386547236257991362596516431816388652748521686287636300917752435899457428282900477048202456076618782

2025-04-16T21:12:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.924932

[ [ 0.00216874, -0.00044478, -0.00049389 ], [ -1.48309891, -0.79817367, -1.28606641 ], [ 0.00081396, -0.00086353, 0.00017885 ], [ -0.00101824, -0.0032009, 0.00023472 ], [ 0.29899137, 0.34074723, 0.57870688 ], [ 1.48090297, 2.11555...

[]

null

2.78794

0.382024

null

CO_2481035581016193853286813

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5179861207698762836627728233803645743197895515600105405693424804244391423754863646181172516147555671837500272177253559356094333197684275878415556076468034

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.27853828, 1.69310884, 1.0976037 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.5814015, 2.21343748, 1.10071448 ], [ 0.66662038, 1.63786899, 1.99314077 ], [ 1.56429836, 1.3355399, -1.28171373 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_144" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4736/MD_3992730104809791075294736.json

null

{"dihedrals": [63.0, 150.0, 269.0], "hash": "3992730104809791075294736404830040497855437330211647883440366661503868652522028194273548858399118167502787967637072657092998727148387849881719453727764689", "id": "MD_3992730104809791075294736"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1051992283023685694030702

10519922830236856940307020582742496015043395900800547522568911974047664744000175389786110494736343873546428678432999994574723137921207189915253590171510327

2025-04-16T18:44:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.238624

[ [ 0.00089032, 0.00277893, 0.00086626 ], [ -1.61511458, -0.36055298, -0.07554875 ], [ 0.00099791, 0.00073491, -0.00094262 ], [ -0.00360089, 0.00073963, -0.00116723 ], [ -0.00258707, 0.00833703, -0.104129 ], [ 2.24002941, 1.705544...

[]

null

2.843905

0.273609

null

CO_4233571007444225836966013

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8955589150300441544720627200777173640868244095685144819611338899246687055671246837249493682392043089776508967848435136692574782181771712891770342845717774

[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.88960558, 1.02622441, -0.89377964 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09723953, 1.63949876, -0.52630164 ], [ 1.82296854, 0.39727864, -1.77782451 ], [ 0.89859054, 2.0639984, 1.04794402 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2084" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3668/MD_3974307241951267654573668.json

null

{"dihedrals": [219.0, 150.0, 209.0], "hash": "3974307241951267654573668365726364050340641638859639017197592752656582112815160493973774880148279341816325709958297783352263815040748689478960262133982799", "id": "MD_3974307241951267654573668"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1050550219562175660391954

10505502195621756603919547873161402603214027581800048856913709793637521733280163815588207321608991276752053435250509252228619220375836604632067969018019749

2025-04-16T15:43:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161123

[ [ 0.00137366, 0.00241935, -0.00050194 ], [ -1.25579135, -0.14564659, -0.25078839 ], [ 0.0000095, -0.00063497, 0.00116863 ], [ -0.00157604, -0.00086722, -0.00366558 ], [ -0.04043123, 0.01877055, 0.08914857 ], [ 2.46837857, 1.4799...

[]

null

2.916008

0.261043

null

CO_9293203838511518072345194

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.91840346, 0.56173633, 0.28163703 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.11127922, 1.27896054, 0.45516138 ], [ 1.90687336, -0.5094518, 0.45549539 ], [ 0.86953719, 2.65074831, -0.27376855 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1227" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5189/MD_4340108116470754151965189.json

null

{"dihedrals": [151.0, 150.0, 167.0], "hash": "4340108116470754151965189659051637392131059697989463720417222522346158077004591966768764235294145927468498832247415493104254993763276955766034927710283455", "id": "MD_4340108116470754151965189"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4476225072872832166153711

447622507287283216615371103835158287026705984274596479842306852865111693116943333156026340269844716728903605693319250095932392592498423338636917114305742

2025-04-16T15:18:43

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.239107

[ [ 0.00098193, 0.00176419, 0.00111665 ], [ -1.6242959, -0.3385696, -0.19265715 ], [ 0.00129724, -0.00039077, -0.00027666 ], [ -0.00313874, -0.00102119, 0.00037748 ], [ -0.00656129, 0.01704226, -0.05162434 ], [ 2.12402973, 1.72962...

[]

null

2.804688

0.279397

null

CO_4266513137099872109523045

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.92269011, 0.92065805, -0.80621382 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.1234093, 1.55847547, -0.45578073 ], [ 1.88963806, 0.19387489, -1.61352496 ], [ 0.85940395, 2.20267609, 0.93937231 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1992" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7473/MD_3836489464951091266657473.json

null

{"dihedrals": [211.0, 150.0, 257.0], "hash": "3836489464951091266657473866294753009390429127930074248854967002003033622803338785800321396504209538899181843552312368984093015003570526039878604516761175", "id": "MD_3836489464951091266657473"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4504715103540905640572985

4504715103540905640572985681141463310645609764728111960944588547888533265995186979415367093611165577509683393681811034861331063474464234153338669018340712

2025-04-16T17:52:40

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.221389

[ [ 0.00112772, 0.00202051, 0.00127114 ], [ -1.58053799, -0.39846241, 0.00726741 ], [ 0.00124122, -0.00050797, -0.00055739 ], [ -0.00337648, 0.00011202, -0.00085979 ], [ 0.01362998, 0.04992131, -0.13778447 ], [ 2.00123701, 1.74182...

[]

null

2.692499

0.272367

null

CO_1852563309438124449218901

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.84807022, 1.15482158, -0.97179147 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.06175473, 1.74870728, -0.59373985 ], [ 1.74140817, 0.63996933, -1.92330919 ], [ 0.9458331, 1.91361467, 1.135738 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2198" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4410/MD_2493525212042747425464410.json

null

{"dihedrals": [227.0, 150.0, 293.0], "hash": "2493525212042747425464410867992192706356387770447633383496719542444176875605801514016555374441923637296709506602300888834086976415592904732242681889822726", "id": "MD_2493525212042747425464410"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4524526505939184980432319

4524526505939184980432319397272851097406319332588781006683788381875192713939639685339716243714888698006453476208916227956151089479786500182731317480213512

2025-04-16T15:44:09

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152874

[ [ 0.00136166, 0.00216316, -0.00068858 ], [ -1.3212016, -0.11047495, -0.26651452 ], [ 0.00008867, -0.00066231, 0.00080779 ], [ -0.0013, -0.00140778, -0.00378672 ], [ -0.01462293, -0.02046538, 0.10484669 ], [ 2.46853965, 1.4780862...

[]

null

2.91878

0.262697

null

CO_3419903850513849751237392

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.89423309, 0.57472171, 0.36368408 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09071742, 1.2883119, 0.52527358 ], [ 1.85545975, -0.48185033, 0.6104667 ], [ 0.88927159, 2.6360928, -0.36062718 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1179" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6357/MD_2442616284413930889346357.json

null

{"dihedrals": [147.0, 150.0, 179.0], "hash": "2442616284413930889346357696727037686580562910454644332778232282968265033978287089881872463947713614459371950412102974166021238675523082771812440640149449", "id": "MD_2442616284413930889346357"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4526870584145093086945222

4526870584145093086945222746632179006185416834167698016582582934627108164027385178801040408540680109826937763302440191145191590471953741323569242934427263

2025-04-16T15:45:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.178839

[ [ 0.00111095, 0.00109088, -0.00060381 ], [ -1.4986498, -0.2351371, -0.95030862 ], [ 0.00035156, 0.0001733, 0.00133797 ], [ -0.00244789, -0.00196334, -0.0007625 ], [ 0.14100579, -0.00946082, 0.31269112 ], [ 1.69558447, 1.80350402...

[]

null

2.741714

0.292572

null

CO_2649449413680957462326250

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.59813711, 0.98293649, 0.97215317 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.85228433, 1.60954784, 1.01013291 ], [ 1.26472983, 0.3104117, 1.75896412 ], [ 1.21483844, 2.13232098, -1.12159673 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_648" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6124/MD_3087431987511485527426124.json

null

{"dihedrals": [103.0, 150.0, 293.0], "hash": "3087431987511485527426124987682238442033971582368880887628745498787806209459501804816276773807647452931231470029789146006446832067414308192600470505290848", "id": "MD_3087431987511485527426124"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4494840284667169853075865

449484028466716985307586585919810390197970107732032997926428423783786438161550246488563014654691926587274286913087416136932634974389432562733597967364628

2025-04-16T18:33:37

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.187429

[ [ 0.00074196, 0.00189832, 0.00003461 ], [ -1.48621388, -0.09673639, -0.65023218 ], [ -0.0000666, 0.00015476, 0.00252725 ], [ -0.00279744, -0.00160052, -0.00081036 ], [ 0.07302829, -0.07143435, 0.21542661 ], [ 1.93813905, 1.64484...

[]

null

2.715573

0.279441

null

CO_7594454475756112738329309

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.74564489, 0.73547773, 0.73757541 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.97301132, 1.40851504, 0.82045515 ], [ 1.551586, -0.16442501, 1.31687392 ], [ 1.04693882, 2.4325151, -0.83275196 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_899" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1250/MD_1223520240960684782521250.json

null

{"dihedrals": [123.0, 150.0, 299.0], "hash": "1223520240960684782521250805288762438996089233194339160541821048789395670609846704083483542668042961748504829062048984709830516048994869585870668078117648", "id": "MD_1223520240960684782521250"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4492067372694916715993548

4492067372694916715993548105792567089300777810179786382390917402571905059213177297744629564341293991185160647354249718869026558781337798985621078172222260

2025-04-16T17:42:15

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.105558

[ [ -0.00025988, -0.00179357, 0.00198843 ], [ -1.49000053, -0.5866107, -1.22412285 ], [ 0.00122899, 0.0002465, 0.00058906 ], [ -0.00029712, -0.00497261, -0.00090131 ], [ 0.24530451, 0.18693285, 0.49202363 ], [ 1.68771647, 2.024082...

[]

null

2.840377

0.331811

null

CO_7221872518389968699479790

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[ [ 50, 0, 0 ], [ 0, 50, 0 ], [ 0, 0, 50 ] ]

[ [ 1.36845082, 1.46681129, 1.11992086 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.65803788, 2.01894869, 1.12639621 ], [ 0.83390636, 1.21679267, 2.03180202 ], [ 1.46481742, 1.58642413, -1.29785413 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_254" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8646/MD_6261409911415093054818646.json

null

{"dihedrals": [75.0, 150.0, 29.0], "hash": "6261409911415093054818646401759385160616682924449226200381890757797988614690472777311482928670234249032533848312225519856533620896518987365644510632886495", "id": "MD_6261409911415093054818646"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4498638290754238991321890

4498638290754238991321890967385680042692062302592658696616735116742773613559639581528852732153197739852699437812325697117014483318284178539786622327186573

2025-04-16T18:47:53

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157978

[ [ 0.00146376, 0.00255664, 0.00012403 ], [ -1.25512216, -0.26782713, -0.48831243 ], [ 0.00012416, -0.00004857, 0.00080604 ], [ -0.00321545, -0.00023727, 0.0005161 ], [ -0.05404842, 0.04723854, 0.14638912 ], [ 2.59933739, 1.482469...

[]

null

3.015618

0.270301

null

CO_7990091885458294667950508

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1480" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/4654/MD_1848353504102316606804654.json

null

{"dihedrals": [171.0, 150.0, 185.0], "hash": "1848353504102316606804654906937557856872238311827570723463922487525459255680967600772832931814240694575325354634113051545435585262149111003173863954450292", "id": "MD_1848353504102316606804654"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4497311872025293865429671

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2025-04-16T17:19:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154648

[ [ -0.00057654, -0.00050486, 0.00168922 ], [ -1.48198459, -0.47255699, -1.15533146 ], [ 0.00034362, 0.00087247, 0.00107514 ], [ -0.00200148, -0.00131723, -0.00132626 ], [ 0.22421505, 0.11288481, 0.42283087 ], [ 1.56439805, 1.9893...

[]

null

2.819586

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null

CO_2932133733759944573377983

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_369" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6002/MD_4293921035109888973516002.json

null

{"dihedrals": [83.0, 150.0, 119.0], "hash": "4293921035109888973516002780916019259829753997063408586716446934136416315709600492159468067039254912665372997661658964346263511589321787362736652554847052", "id": "MD_4293921035109888973516002"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4497756200894273019220333

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2025-04-16T17:44:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.245353

[ [ 0.00154015, 0.00205161, 0.00070252 ], [ -1.44341615, -0.27288998, -0.49969724 ], [ 0.00071929, -0.00061252, 0.0010438 ], [ -0.00386967, -0.00126182, 0.00158827 ], [ -0.03219026, 0.03564538, 0.09292287 ], [ 2.30975291, 1.605885...

[]

null

2.873241

0.27167

null

CO_1230314746718761906067820

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[ [ 1.98449109, 0.68616072, -0.48802205 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17118839, 1.38186611, -0.20377272 ], [ 2.02615592, -0.26350803, -1.01146146 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.7206638...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1699" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7744/MD_8574587625601509912947744.json

null

{"dihedrals": [187.0, 150.0, 299.0], "hash": "8574587625601509912947744831551581986135613254364888741841772509051818885830610237240662155624913238956277846453970963191472277980976824858346664033193706", "id": "MD_8574587625601509912947744"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1051640874444535545305452

1051640874444535545305452913332779220020382254048730568804965342105699780950325785831596138044266048619159956099196932445753285288273596642430582397107768

2025-04-17T18:48:22

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.2456

[ [ 0.00086814, 0.00212252, 0.00078899 ], [ -1.61208482, -0.32340535, -0.24396595 ], [ 0.00103332, -0.00024543, -0.00113545 ], [ -0.00345868, -0.00086597, -0.00026623 ], [ -0.00718619, 0.0092213, -0.02718297 ], [ 2.14811707, 1.710...

[]

null

2.811837

0.273737

null

CO_6050813987413288963958951

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1912" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2041/MD_1321603183320516545262041.json

null

{"dihedrals": [207.0, 150.0, 77.0], "hash": "13216031833205165452620412065585262338161062536224743278969206448077864694121360507799697481188835063954393845734158789593747402677649644515243446534688069", "id": "MD_1321603183320516545262041"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052084504082131398802992

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2025-04-16T18:30:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152749

[ [ 0.00196364, 0.00022881, -0.00156418 ], [ -1.53472638, -0.21247596, -0.95902613 ], [ 0.00141601, -0.00121363, 0.00025795 ], [ -0.00127968, -0.0040968, -0.00212507 ], [ 0.15031435, -0.01721242, 0.34458864 ], [ 1.65401556, 1.8419...

[]

null

2.740213

0.295436

null

CO_1170357621801105483879761

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_610" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1525/MD_1245220387879217140511525.json

null

{"dihedrals": [103.0, 150.0, 65.0], "hash": "12452203878792171405115255417884800287097878724223996535990204994747275677002640609303553894111217625045487666050736190726946891474062993809847915753817296", "id": "MD_1245220387879217140511525"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1015101654634193223322727

10151016546341932233227276033191605718801852946413115514927437841075344945175723192513082455985771871461166859130047490847326076028357938627561699168348552

2025-04-16T21:35:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174911

[ [ 0.00103461, 0.00177867, -0.00029917 ], [ -1.49610347, -0.06860445, -0.65038727 ], [ -0.00014389, 0.00044551, 0.00170762 ], [ -0.00161798, -0.00245355, -0.0016085 ], [ 0.07627782, -0.09670926, 0.22660334 ], [ 2.16251049, 1.5853...

[]

null

2.782678

0.273148

null

CO_8525671343406346671790649

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_880" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1178/MD_6145548391377813639401178.json

null

{"dihedrals": [123.0, 150.0, 185.0], "hash": "6145548391377813639401178417674308845458616155407593323180883533088459265196984970105180426859944467714871619667926981166124587385214500331221849781375926", "id": "MD_6145548391377813639401178"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1015594804299021557701070

10155948042990215577010708730606506273614498807331370814385736809587620181466482686938635498134125715529716980544880789726626280458585161958706488768673000

2025-04-16T21:26:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.242047

[ [ 0.0016118, 0.00198433, 0.00083262 ], [ -1.44987324, -0.2772577, -0.50421107 ], [ 0.000899, -0.0004865, 0.00141996 ], [ -0.00421432, -0.00146092, 0.00186006 ], [ -0.032652, 0.03849981, 0.09072885 ], [ 2.29411179, 1.61783547, ...

[]

null

2.871791

0.273035

null

CO_1027749330820356455036992

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[ [ 1.9843974, 0.68662254, -0.48900602 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.17108223, 1.38278199, -0.20571236 ], [ 2.02599613, -0.26295116, -1.01264442 ], [ 0.79693742, 2.52292988, 0.5118912 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1698" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0872/MD_3327297567503277106560872.json

null

{"dihedrals": [187.0, 150.0, 293.0], "hash": "3327297567503277106560872994210144925867532815158987109977604747783275747212062470551460248255096503378945733445013809556674029084669625035084703232853271", "id": "MD_3327297567503277106560872"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052601304326273311240679

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2025-04-16T21:57:13

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.194123

[ [ -0.00072586, -0.00050119, 0.00194218 ], [ -1.48689259, -0.20447034, -0.90471054 ], [ 0.00005458, 0.00165212, 0.00192861 ], [ -0.00290148, -0.00018708, -0.00073181 ], [ 0.12502529, -0.03873928, 0.29426626 ], [ 1.79246856, 1.761...

[]

null

2.739212

0.297371

null

CO_4003732750651849956936071

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[ [ 1.63129794, 0.91946467, 0.92841711 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.88197688, 1.55235027, 0.97162055 ], [ 1.3276868, 0.19098352, 1.67684777 ], [ 1.17963142, 2.20015324, -1.0735561 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_671" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8304/MD_1336263466848180177938304.json

null

{"dihedrals": [107.0, 150.0, 131.0], "hash": "13362634668481801779383049523050941612370980952059467338112952544575414431850590149307898648698260461281966156396687452953470188126730142369772579478804866", "id": "MD_1336263466848180177938304"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052865104475925953315281

10528651044759259533152816956298729595600926342368560907269665199681639794415773503645212489173930970222018687580402411927887037696757092065510766019608142

2025-04-16T18:12:42

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.139046

[ [ 0.00113194, 0.00271432, 0.00026941 ], [ -1.2475848, -0.27290058, -0.49452386 ], [ 0.00099126, 0.00020703, 0.00099338 ], [ -0.00346797, 0.00052567, 0.00096435 ], [ -0.05269833, 0.04283424, 0.14706077 ], [ 2.67820034, 1.48993404...

[]

null

3.085957

0.286046

null

CO_7170460830940716521509369

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1451" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5175/MD_1317458374277886122155175.json

null

{"dihedrals": [171.0, 150.0, 11.0], "hash": "13174583742778861221551755664076120805703480471700223753242194739603824524764400088427254807726627367953224815445404790776588960944165546785192802504509038", "id": "MD_1317458374277886122155175"}

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PO_4535091370180725495116403

4535091370180725495116403187611257272529268627502158811431353858468697645457707544394823506387808419135410257799131175649418357503324671664417241423786547

2025-04-16T18:41:17

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.22576

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[]

null

2.898455

0.282195

null

CO_3817230450898241971191031

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

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0

[ 0, 0, 0 ]

[ "test_dih_beta150_1691" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/0574/MD_1072401365076462281510574.json

null

{"dihedrals": [187.0, 150.0, 251.0], "hash": "10724013650764622815105743494291323243262155107699654975432815109932336773119805827182593849454783279647049967908468650124440305662184543920061716203270536", "id": "MD_1072401365076462281510574"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1053568288108188910257867

10535682881081889102578676835530894507591150892978485697938997075840751109665821424182105595152424616973666017482926089373373014215857392638094079492046954

2025-04-16T18:46:05

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154374

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[]

null

2.723224

0.292925

null

CO_1106795428007249933148124

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[ [ 1.62329165, 0.93203727, 0.93873489 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.87020221, 1.57192129, 0.98715385 ], [ 1.31148191, 0.21353735, 1.69280757 ], [ 1.17963142, 2.20015324, -1.0735561 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_661" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7248/MD_1023140284588762741547248.json

null

{"dihedrals": [107.0, 150.0, 71.0], "hash": "10231402845887627415472486138581556559697549269816120609082011760171142089794934139876996826521692763604933992360026350465689392926563053178166136841776812", "id": "MD_1023140284588762741547248"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1053357514757540541698387

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2025-04-16T16:28:45

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.152698

[ [ 0.00237914, -0.00029941, -0.00183088 ], [ -1.52844207, -0.28624461, -1.05380176 ], [ 0.00152136, -0.00194847, 0.00030392 ], [ -0.00065505, -0.00466282, -0.00167417 ], [ 0.17746733, 0.0355663, 0.38222522 ], [ 1.62714013, 1.9112...

[]

null

2.781409

0.302773

null

CO_8827773946467361559615321

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[ [ 1.52657918, 1.11802165, 1.04558263 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.78818906, 1.73050921, 1.07362696 ], [ 1.12941513, 0.56300009, 1.89125675 ], [ 1.28650579, 1.98721401, -1.20136305 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_508" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1738/MD_1656615364973755378641738.json

null

{"dihedrals": [95.0, 150.0, 53.0], "hash": "1656615364973755378641738215627048930124079157660885990484509911529906035972288088773328676948397124924479257797018037260216872664934874119438474035476700", "id": "MD_1656615364973755378641738"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052914615851635161949201

10529146158516351619492019400400254874989980989684950934038283733355360597040247377108280475263473375816855612670475350166382514541241955338694678262786938

2025-04-16T15:09:29

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.190567

[ [ 0.00079685, 0.00243087, 0.00105306 ], [ -1.54774726, -0.44205094, 0.06055311 ], [ 0.00147975, 0.00090841, -0.00006164 ], [ -0.00345627, 0.00142545, -0.00029632 ], [ -0.01084504, 0.04917693, -0.12305395 ], [ 1.86740245, 1.86219...

[]

null

2.669029

0.279413

null

CO_1714760249698846533604064

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2291" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1462/MD_9101221856992805958781462.json

null

{"dihedrals": [235.0, 150.0, 251.0], "hash": "9101221856992805958781462521812938758366210021544789580046104417064709806133549119616276897113127384940864519859144645561053203654934991555832038734308029", "id": "MD_9101221856992805958781462"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052971800787685419742861

10529718007876854197428613328610801211735410283516007569862297040164800299886781180278277382476987705970458537948779138240663989112162734006130932844922492

2025-04-16T20:11:56

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.148992

[ [ 0.00105825, 0.00225153, -0.00040521 ], [ -1.49245734, -0.05545587, -0.52625892 ], [ 0.00046057, -0.00013786, 0.00217855 ], [ -0.00256239, -0.0021945, -0.00287197 ], [ 0.06826255, -0.1008194, 0.1987177 ], [ 2.17042307, 1.615658...

[]

null

2.814529

0.283935

null

CO_2407008652158002671731477

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[ [ 1.79648099, 0.66596568, 0.6268132 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.01275072, 1.35546474, 0.73348638 ], [ 1.65160993, -0.29729107, 1.10909818 ], [ 0.98771869, 2.52142684, -0.68734706 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_955" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8181/MD_3006692524428165023648181.json

null

{"dihedrals": [131.0, 150.0, 35.0], "hash": "3006692524428165023648181742630758561034346486388272204937746224319591718196786129315947479611244026414073065913889668326893125495662082813967445688083601", "id": "MD_3006692524428165023648181"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4536333257056360204717112

4536333257056360204717112609828880934991088818972246796864886817105981161473293096306643208799749610180305300955947180611317344766220565765875445366780741

2025-04-16T21:56:50

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.174509

[ [ 0.0007695, 0.00184626, 0.0000587 ], [ -1.49551047, -0.10163465, -0.65233732 ], [ 0.00008812, 0.00037916, 0.00238548 ], [ -0.00294185, -0.00174204, -0.00106133 ], [ 0.07664541, -0.07177563, 0.21634217 ], [ 1.91394885, 1.6654239...

[]

null

2.72087

0.282129

null

CO_3007226224428319009618880

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[ [ 1.74625512, 0.73567073, 0.73699111 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.97362229, 1.40873423, 0.81953282 ], [ 1.55231435, -0.16374605, 1.31693302 ], [ 1.04693882, 2.4325151, -0.83275196 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

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[ 0, 0, 0 ]

[ "test_dih_beta150_897" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3260/MD_1207498629706178165983260.json

null

{"dihedrals": [123.0, 150.0, 287.0], "hash": "12074986297061781659832609468377578757691190235620108931585173278820684954193916080738893558146216478796212165701333946787172104581382993427330310243617701", "id": "MD_1207498629706178165983260"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4547237427498897106076544

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2025-04-16T17:30:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.177421

[ [ 0.00063063, 0.0019669, 0.00014838 ], [ -1.49841557, -0.11584609, -0.72311632 ], [ 0.00050836, 0.00121439, 0.00241769 ], [ -0.00315117, -0.00115408, -0.00124572 ], [ 0.09102534, -0.07137735, 0.23767887 ], [ 1.8787373, 1.6895886...

[]

null

2.72169

0.295284

null

CO_1144308269853316215107726

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[ [ 1.71905891, 0.7749668, 0.78840947 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.95249477, 1.43816876, 0.85929831 ], [ 1.49824202, -0.08701043, 1.4139928 ], [ 1.07856333, 2.38085672, -0.89968442 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

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[ 0, 0, 0 ]

[ "test_dih_beta150_818" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8538/MD_1085641059823637166128538.json

null

{"dihedrals": [119.0, 150.0, 113.0], "hash": "10856410598236371661285389306007744271603026367884777088999753168284313517606039627866327610463728075184408723461214232840858874770115699100415272247389868", "id": "MD_1085641059823637166128538"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4541281134118613259009565

4541281134118613259009565317299919970908469312009484712154852947018610777805257888592941504155020264898850985873313674463140537096979858793727765091404879

2025-04-16T21:13:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.233994

[ [ 0.00099783, 0.00154611, 0.00134523 ], [ -1.60701217, -0.36043897, -0.082214 ], [ 0.00163356, -0.00031803, -0.00043765 ], [ -0.00324121, -0.00102181, 0.00027851 ], [ 0.00722252, 0.02872771, -0.09682408 ], [ 2.0845222, 1.7248356...

[]

null

2.758004

0.285937

null

CO_9279673583863842377278700

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2067" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1721/MD_7593711038737985780691721.json

null

{"dihedrals": [219.0, 150.0, 107.0], "hash": "7593711038737985780691721350943351098367690358188532706377303634356204447648632309254149841244123409599621921633000620225742891012288934633830235480709679", "id": "MD_7593711038737985780691721"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1055132580370887532955502

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2025-04-17T17:35:57

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.251426

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[]

null

2.907904

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null

CO_1216875529576289137497749

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1824" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5307/MD_7820032004804378406475307.json

null

{"dihedrals": [199.0, 150.0, 149.0], "hash": "7820032004804378406475307542381014470525463046702972388058108754966620200494581782386027673150743567881261708327985032020640336447850421417458088593244004", "id": "MD_7820032004804378406475307"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1016906922451281106940647

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2025-04-16T16:09:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.206938

[ [ 0.00075454, 0.00267349, 0.00091359 ], [ -1.56611334, -0.41640224, 0.02860939 ], [ 0.00112352, 0.00132783, -0.00048736 ], [ -0.0035432, 0.0015113, -0.0006181 ], [ -0.01505687, 0.03305519, -0.119627 ], [ 2.0020458, 1.83120189, ...

[]

null

2.740137

0.279553

null

CO_5891603298158522223690231

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2237" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9598/MD_1150250481786582790659598.json

null

{"dihedrals": [231.0, 150.0, 227.0], "hash": "11502504817865827906595980127205894733982841908192142668245056593471996565849869165496301385412825003926043235912707500882340245619704956279962907933271545", "id": "MD_1150250481786582790659598"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1055800280992049438525420

1055800280992049438525420336097871695186487552100653904904287501816301058461896004184366731845335519414757897837740358127160794438316942408193547290262809

2025-04-16T18:14:38

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154655

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[]

null

2.741239

0.28875

null

CO_1305397133686340655740037

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_943" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8336/MD_5737113138724189134208336.json

null

{"dihedrals": [127.0, 150.0, 263.0], "hash": "5737113138724189134208336231885826188265871980954259295202572818348697259669231400833089589161194270062347466374916279898113330748225656451781847529065180", "id": "MD_5737113138724189134208336"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1053967952445009066249059

1053967952445009066249059145531599473502359361068509381688316115473844402251035436132507601946991191390154851908743850105487526173457973098357178003965935

2025-04-16T16:54:00

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.705968

[ [ 0.00238065, -0.00096312, -0.00006974 ], [ -1.45966682, -0.94704472, -1.30250156 ], [ 0.00146588, -0.00160426, 0.00061851 ], [ -0.00066388, -0.0041587, 0.00051446 ], [ 0.32704382, 0.46424392, 0.6225455 ], [ 1.52832964, 2.122948...

[]

null

3.073561

0.437753

null

CO_1143793944769713856088313

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[ [ 1.22380669, 1.83786664, 1.05553465 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.53569253, 2.33475533, 1.06077409 ], [ 0.56561007, 1.90832941, 1.91631666 ], [ 1.62475536, 1.1706961, -1.24016398 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_41" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3914/MD_2539742610020727874903914.json

null

{"dihedrals": [55.0, 150.0, 251.0], "hash": "2539742610020727874903914255603233274967534185977750863892481066002890893659338351912830708300057520792125047198352641992891517161126652460267871576236172", "id": "MD_2539742610020727874903914"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1053945874244674576287003

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2025-04-16T16:50:03

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.150337

[ [ 0.00100242, 0.00192982, -0.00045106 ], [ -1.47389264, -0.05493899, -0.45124774 ], [ 0.00038036, 0.0000207, 0.00136668 ], [ -0.00202581, -0.00199455, -0.00321777 ], [ 0.0525473, -0.08755476, 0.17415013 ], [ 2.22302608, 1.598752...

[]

null

2.830393

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null

CO_7779313233659952282078917

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[ [ 1.82148484, 0.63752264, 0.56711128 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.03219659, 1.33458837, 0.68769196 ], [ 1.70289357, -0.35391608, 0.99606337 ], [ 0.96041159, 2.55824703, -0.60958301 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1034" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5268/MD_9309331355603339903465268.json

null

{"dihedrals": [135.0, 150.0, 209.0], "hash": "9309331355603339903465268621274049321467386027686041214653122870029041540197598802119379020767666648879253826049511797382058011962917818224763843167092639", "id": "MD_9309331355603339903465268"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1016181259353372487470459

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2025-04-16T16:09:58

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.706681

[ [ 0.00254436, -0.00128233, -0.00018412 ], [ -1.46059334, -0.94480062, -1.30094873 ], [ 0.00137696, -0.00192343, 0.00128127 ], [ -0.00070237, -0.00462101, 0.00087211 ], [ 0.32583812, 0.46713248, 0.62152601 ], [ 1.51930321, 2.1147...

[]

null

3.080449

0.436276

null

CO_1867781969582842144362540

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_42" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/1724/MD_1304996220482098845601724.json

null

{"dihedrals": [55.0, 150.0, 257.0], "hash": "13049962204820988456017242478471961253891764125908593824090967811321884572229045933240377845285203714780846548583840588966577272786198162973976176795338915", "id": "MD_1304996220482098845601724"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1016108621642443750426403

10161086216424437504264035250186756268621796487909600142894557258592076142533145474080856403000022129656234574667526834552539347331109745124518638332594335

2025-04-17T18:37:27

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.154998

[ [ 0.00150849, 0.00075078, -0.00093025 ], [ -1.51647167, -0.35327119, -1.101538 ], [ 0.00093333, 0.00054016, 0.00036115 ], [ -0.00168878, -0.00195476, -0.0008413 ], [ 0.19887372, 0.05033349, 0.39217865 ], [ 1.65246702, 1.95980335...

[]

null

2.819268

0.309819

null

CO_9318900748992990632591047

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[ [ 1.49837156, 1.17609606, 1.06811282 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.7681439, 1.77197126, 1.08827664 ], [ 1.07482885, 0.67577744, 1.93470893 ], [ 1.32261697, 1.91064624, -1.23270013 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_486" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5985/MD_2770487553368598510755985.json

null

{"dihedrals": [91.0, 150.0, 221.0], "hash": "2770487553368598510755985814470316035986397529051156457980932436325272909278068034623754847648017225727603231065268554189963049600675625860732877821137629", "id": "MD_2770487553368598510755985"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1054349015395285493525625

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2025-04-16T16:54:28

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.189345

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[]

null

3.003404

0.281272

null

CO_2854980343021051205915027

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1554" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/8007/MD_4238852259579180508378007.json

null

{"dihedrals": [179.0, 150.0, 29.0], "hash": "4238852259579180508378007507589161146871724390975810197503970406235544631402731418551303817867161493508561427344388909611367024685335106412875616653549953", "id": "MD_4238852259579180508378007"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1016683266674801702055195

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2025-04-16T16:28:49

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.153941

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[]

null

2.888712

0.27634

null

CO_6010677432599428140465063

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[ [ 1.97720287, 0.557613, -0.00747603 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.16265337, 1.27967145, 0.20228469 ], [ 2.02900434, -0.52185616, -0.09422658 ], [ 0.82361353, 2.6598385, -0.00748252 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1393" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/2066/MD_1228972328428243529342066.json

null

{"dihedrals": [163.0, 150.0, 263.0], "hash": "12289723284282435293420663292606594767823074003292879896525187579168720904213313964960705299555110409347989986446789762264778965934098997413653121702962550", "id": "MD_1228972328428243529342066"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4576203154477423573891578

4576203154477423573891578755723162398859465136379662382704500556151353672582902858882891008371176563904042851705124862710663593855468443104258960610850876

2025-04-16T21:09:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,660.997319

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[]

null

2.800807

0.35809

null

CO_9316477677788767690329772

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[ [ 1.30903499, 1.61553042, 1.11091183 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 2.60820562, 2.1450918, 1.11447305 ], [ 0.72264014, 1.49459697, 2.01704998 ], [ 1.53215432, 1.41909217, -1.29330819 ], [ -0.51163241, 0.72066386, ...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_163" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5772/MD_1095763814980779667145772.json

null

{"dihedrals": [67.0, 150.0, 83.0], "hash": "1095763814980779667145772697279992169040195797449827927499635767988434004260170789141148907585646070206427122645480428217876873512062216735801136729074", "id": "MD_1095763814980779667145772"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4573049189026472103946163

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2025-04-16T15:45:10

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.198415

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[]

null

2.746882

0.296551

null

CO_9717309965100876861700495

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_622" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/9857/MD_1069179255884194770809857.json

null

{"dihedrals": [103.0, 150.0, 137.0], "hash": "10691792558841947708098578018195698049565886404124585387841125901924647441029776732303822124050980396047118322512313047428743560099570687617116576534418328", "id": "MD_1069179255884194770809857"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4576483456007716107925739

4576483456007716107925739682424100556623564002027028594962164969306252515641010742277169841609525569639637511265849995892339235016544002251751479863909623

2025-04-16T16:09:51

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.161413

[ [ 0.0015574, 0.001095, -0.00110935 ], [ -1.51109461, -0.30673497, -1.05724173 ], [ 0.00082992, 0.00045255, 0.00085064 ], [ -0.00229755, -0.0021053, -0.00090271 ], [ 0.17838156, 0.02165275, 0.37386926 ], [ 1.74420557, 1.88669573,...

[]

null

2.802697

0.303632

null

CO_1941444552771587811700641

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_505" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6426/MD_3638659798205565295456426.json

null

{"dihedrals": [95.0, 150.0, 35.0], "hash": "363865979820556529545642679650150044102254729576581755282719179924103133026487203293775296051462586611017299274800239439470633016625944443909638229570197", "id": "MD_3638659798205565295456426"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4584334552357342880782265

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2025-04-17T17:56:16

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.249432

[ [ 0.00125285, 0.00220083, 0.00112609 ], [ -1.60046711, -0.27931524, -0.35742722 ], [ 0.00127506, -0.00015761, -0.00004445 ], [ -0.00383641, -0.00147331, 0.00117244 ], [ 0.00281931, -0.01297875, 0.0074635 ], [ 2.33426038, 1.67456...

[]

null

2.921717

0.279658

null

CO_9409517262140860407369245

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[ [ 1.95957996, 0.7885768, -0.65790131 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.15195213, 1.4575473, -0.33683184 ], [ 1.9688144, -0.06143082, -1.33387108 ], [ 0.81735085, 2.38291463, 0.74227977 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1836" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7434/MD_1245120973307465360007434.json

null

{"dihedrals": [199.0, 150.0, 221.0], "hash": "12451209733074653600074343165707445125727909788405738729341542544802378486149277483220158417471893124690438827249604430321142896330257377698226356071961328", "id": "MD_1245120973307465360007434"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4565329989668309394909876

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2025-04-16T16:04:01

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.227376

[ [ 0.00124017, 0.00105932, 0.00165515 ], [ -1.62730309, -0.2937055, -0.16613816 ], [ 0.00142814, -0.00148365, 0.00081572 ], [ -0.00295626, -0.0023147, 0.00100721 ], [ 0.05358762, -0.01686543, -0.11142622 ], [ 2.31517153, 1.616560...

[]

null

2.855105

0.282531

null

CO_5545782856527227018242760

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[ [ 1.92116048, 0.92705689, -0.8113847 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.12048885, 1.56824973, -0.4631951 ], [ 1.88722008, 0.20414665, -1.62211214 ], [ 0.85940395, 2.20267609, 0.93937231 ], [ -0.51163241, 0.72066386,...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_1974" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3630/MD_9976878207602061149183630.json

null

{"dihedrals": [211.0, 150.0, 149.0], "hash": "9976878207602061149183630129601749842285175159935192687278580994478952435541924497938708353682253916365159560113216673390802456842168621959617503336767195", "id": "MD_9976878207602061149183630"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4568290352543828253844347

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2025-04-16T18:54:02

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.237471

[ [ 0.00086022, 0.00281236, 0.0007304 ], [ -1.61415859, -0.36060382, -0.06972514 ], [ 0.00098685, 0.00076192, -0.00124493 ], [ -0.0034954, 0.00080826, -0.00139462 ], [ 0.00159415, 0.00443417, -0.10903725 ], [ 2.27575001, 1.6812796...

[]

null

2.853956

0.270781

null

CO_1292991642983914824891617

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[ [ 1.88959108, 1.02628244, -0.89378206 ], [ 0.79020184, 1.25014992, -0.10238045 ], [ 3.09726232, 1.63927408, -0.52603631 ], [ 1.82290518, 0.39745194, -1.77789755 ], [ 0.89859054, 2.0639984, 1.04794402 ], [ -0.51163241, 0.72066386...

[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

[ 0.4444444444444444, 0.4444444444444444, 0.07407407407407407, 0.037037037037037035 ]

[ 6, 6, 6, 1, 6, 8, 7, 7, 1, 1, 6, 1, 1, 6, 6, 1, 1, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]

27

4

0

[ 0, 0, 0 ]

[ "test_dih_beta150_2083" ]

null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/3164/MD_5824325309768847338413164.json

null

{"dihedrals": [219.0, 150.0, 203.0], "hash": "5824325309768847338413164973327847202951495353745371143143522015978779812647621303428716670252791712985278672053096230896076112596586674602807530704329952", "id": "MD_5824325309768847338413164"}

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1017675078492537678738463

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2025-04-16T18:01:36

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.047569

[ [ 0.0018353, 0.00008956, -0.00083544 ], [ -1.49638281, -0.66007549, -1.25102491 ], [ 0.0008914, 0.00022359, 0.00044669 ], [ -0.00163205, -0.00252801, -0.00027805 ], [ 0.27754726, 0.23438382, 0.52170957 ], [ 1.46840364, 2.1088953...

[]

null

2.828004

0.351953

null

CO_1676058665273720753524394

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C12H12N2O

A12B12C2D

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/6432/MD_1104366900341622622496432.json

null

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PO_1056415184453623277077630

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2025-04-16T17:20:39

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.19806

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C12H12N2O

A12B12C2D

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27

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5150/MD_1135442421724506017585150.json

null

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PO_1056989422498637779409443

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2025-04-16T17:47:41

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.178602

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[ true, true, true ]

C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/7764/MD_6486264486474596848757764.json

null

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PO_1057172592129544209551494

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2025-04-16T16:32:54

DS_199ama4h9t7m_0

1

ORCA

DFT-ωB97X

-17,661.157812

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[]

null

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null

CO_2086346317872687521024426

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C12H12N2O

A12B12C2D

[ "C", "H", "N", "O" ]

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27

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null

data/MD/5202/MD_1086845055867124744315202.json

data/MD/5281/MD_2247899906580708479495281.json

null

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